diff --git a/ChangeLog b/ChangeLog index aae0a35e..fad79fa8 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,13 @@ -Name -changes +-------------- +June 24, 2024 +Name: Xin Jing +Changes: (initialization.c, xc/exx/exxInitialization.c) +1. Fix a bug in minimal rho tolerance when calculating xc term +2. change estimation of Ecut in exact exchange for auxiliary function method + -------------- Jan 27, 2023 Name: Xin Jing diff --git a/src/initialization.c b/src/initialization.c index 8462b340..0377e857 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -1570,7 +1570,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } // Value of tol used in xc functional - pSPARC->xc_rhotol = 1e-10; + pSPARC->xc_rhotol = 1e-14; pSPARC->xc_magtol = 1e-8; pSPARC->xc_sigmatol = 1e-10; @@ -3391,7 +3391,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version Jan 27, 2023) *\n"); + fprintf(output_fp,"* SPARC (version June 24, 2024) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str); diff --git a/src/xc/exx/exactExchangeInitialization.c b/src/xc/exx/exactExchangeInitialization.c index cdee9ca1..da1b8907 100644 --- a/src/xc/exx/exactExchangeInitialization.c +++ b/src/xc/exx/exactExchangeInitialization.c @@ -538,9 +538,8 @@ double ecut_estimate(double hx, double hy, double hz) dz2_inv = 1.0/(hz * hz); h_eff = sqrt(3.0 / (dx2_inv + dy2_inv + dz2_inv)); - ecut = (M_PI/h_eff) * (M_PI/h_eff) / 2; // Ecut rho - ecut = ecut / 4.0; // Ecut wfc - ecut = ecut * 0.9; // by experience + // curve fitting of Ecut2h function + ecut = exp(-2*log(h_eff)+0.848379709041268); return ecut; } diff --git a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd index 031edced..3101d882 100644 --- a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd +++ b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd @@ -28,7 +28,8 @@ :MDSTEP: 21 -:MDTM: 1.51 +:MDTM: 1.54 +:TWIST: 0 :TEL: 1120 :TIO: 1109.79332032081 :TEN: -3.2407633473E+00 @@ -154,7 +155,8 @@ Al - Al: 4.9425562368E+00 Si - Si: 4.7886440514E+00 Al - Si: 4.9727245536E+00 :MDSTEP: 22 -:MDTM: 1.53 +:MDTM: 1.60 +:TWIST: 0 :TEL: 1120 :TIO: 1116.64695673467 :TEN: -3.2407565434E+00 @@ -280,7 +282,8 @@ Al - Al: 4.9176808163E+00 Si - Si: 4.7685697705E+00 Al - Si: 4.9352885991E+00 :MDSTEP: 23 -:MDTM: 1.34 +:MDTM: 1.37 +:TWIST: 0 :TEL: 1120 :TIO: 1122.87334663102 :TEN: -3.2407296165E+00 @@ -406,7 +409,8 @@ Al - Al: 4.8952477469E+00 Si - Si: 4.7502502641E+00 Al - Si: 4.8999861526E+00 :MDSTEP: 24 -:MDTM: 1.33 +:MDTM: 1.47 +:TWIST: 0 :TEL: 1120 :TIO: 1126.47905234742 :TEN: -3.2407117218E+00 @@ -532,7 +536,8 @@ Al - Al: 4.8781577501E+00 Si - Si: 4.7364921830E+00 Al - Si: 4.8697204692E+00 :MDSTEP: 25 -:MDTM: 1.33 +:MDTM: 1.38 +:TWIST: 0 :TEL: 1120 :TIO: 1126.52309637202 :TEN: -3.2407290828E+00 @@ -658,7 +663,8 @@ Al - Al: 4.8682788830E+00 Si - Si: 4.7291031034E+00 Al - Si: 4.8463501285E+00 :MDSTEP: 26 -:MDTM: 1.33 +:MDTM: 1.37 +:TWIST: 0 :TEL: 1120 :TIO: 1123.04188392328 :TEN: -3.2407882806E+00 @@ -784,7 +790,8 @@ Al - Al: 4.8661060403E+00 Si - Si: 4.7285593378E+00 Al - Si: 4.8303559658E+00 :MDSTEP: 27 -:MDTM: 1.36 +:MDTM: 1.40 +:TWIST: 0 :TEL: 1120 :TIO: 1116.74630590542 :TEN: -3.2408724862E+00 @@ -910,7 +917,8 @@ Al - Al: 4.8706777922E+00 Si - Si: 4.7339233904E+00 Al - Si: 4.8207698452E+00 :MDSTEP: 28 -:MDTM: 1.38 +:MDTM: 1.37 +:TWIST: 0 :TEL: 1120 :TIO: 1108.82591660523 :TEN: -3.2409528294E+00 @@ -1036,7 +1044,8 @@ Al - Al: 4.8797529838E+00 Si - Si: 4.7430144789E+00 Al - Si: 4.8153626795E+00 :MDSTEP: 29 -:MDTM: 1.46 +:MDTM: 1.52 +:TWIST: 0 :TEL: 1120 :TIO: 1100.9340630919 :TEN: -3.2410068016E+00 @@ -1162,7 +1171,8 @@ Al - Al: 4.8902591627E+00 Si - Si: 4.7528442124E+00 Al - Si: 4.8110976299E+00 :MDSTEP: 30 -:MDTM: 1.36 +:MDTM: 1.38 +:TWIST: 0 :TEL: 1120 :TIO: 1095.13829738681 :TEN: -3.2410302963E+00 diff --git a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout index 08b20c2a..a8e01f71 100644 --- a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout +++ b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:12:28 2023 * +* Start time: Mon Jun 24 19:58:57 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -111,6 +111,7 @@ Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 2 : 16 Estimated total memory usage : 548.33 MB Estimated memory per processor : 5.71 MB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -124,26 +125,26 @@ Mesh spacing : 0.307553 (Bohr) Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2319209671E+00 1.225E-01 0.561 -2 -3.2418300327E+00 4.132E-02 0.135 -3 -3.2445820694E+00 2.138E-02 0.135 -4 -3.2453661335E+00 1.182E-02 0.138 -5 -3.2456484958E+00 6.835E-03 0.133 -6 -3.2457548912E+00 3.762E-03 0.135 -7 -3.2457955057E+00 1.347E-03 0.133 -8 -3.2458114799E+00 8.097E-04 0.137 -9 -3.2458174217E+00 4.683E-04 0.137 +1 -3.2319209671E+00 1.225E-01 0.611 +2 -3.2418300327E+00 4.132E-02 0.136 +3 -3.2445820694E+00 2.138E-02 0.141 +4 -3.2453661335E+00 1.182E-02 0.139 +5 -3.2456484958E+00 6.835E-03 0.135 +6 -3.2457548912E+00 3.762E-03 0.141 +7 -3.2457955057E+00 1.347E-03 0.139 +8 -3.2458114799E+00 8.097E-04 0.136 +9 -3.2458174217E+00 4.683E-04 0.140 10 -3.2458195948E+00 1.691E-04 0.133 -11 -3.2458204217E+00 2.811E-04 0.131 -12 -3.2458207018E+00 5.342E-05 0.130 -13 -3.2458208079E+00 4.071E-05 0.132 -14 -3.2458208465E+00 1.184E-05 0.127 -15 -3.2458208605E+00 6.180E-06 0.134 -16 -3.2458208658E+00 3.571E-06 0.125 -17 -3.2458208678E+00 3.144E-06 0.125 -18 -3.2458208685E+00 8.131E-06 0.128 -19 -3.2458208687E+00 1.434E-06 0.123 -20 -3.2458208687E+00 3.631E-07 0.122 +11 -3.2458204217E+00 2.811E-04 0.135 +12 -3.2458207018E+00 5.342E-05 0.137 +13 -3.2458208079E+00 4.071E-05 0.134 +14 -3.2458208465E+00 1.184E-05 0.132 +15 -3.2458208605E+00 6.180E-06 0.131 +16 -3.2458208658E+00 3.571E-06 0.133 +17 -3.2458208678E+00 3.144E-06 0.178 +18 -3.2458208685E+00 8.131E-06 0.133 +19 -3.2458208687E+00 1.434E-06 0.129 +20 -3.2458208687E+00 3.631E-07 0.129 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -157,11 +158,11 @@ Self and correction energy : -1.6501179797E+02 (Ha) Fermi level : 1.9606122412E-01 (Ha) RMS force : 1.1629592665E-02 (Ha/Bohr) Maximum force : 2.5190065180E-02 (Ha/Bohr) -Time for force calculation : 0.054 (sec) +Time for force calculation : 0.053 (sec) Pressure : -9.9175642227E-01 (GPa) Maximum stress : 2.8038588367E+00 (GPa) -Time for stress calculation : 0.092 (sec) -MD step time : 3.278 (sec) +Time for stress calculation : 0.090 (sec) +MD step time : 3.506 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -175,16 +176,16 @@ Mesh spacing : 0.306753 (Bohr) Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459372478E+00 1.497E-02 0.168 -2 -3.2458766662E+00 5.884E-03 0.134 -3 -3.2458717657E+00 2.509E-03 0.132 -4 -3.2458705003E+00 8.056E-04 0.127 -5 -3.2458703651E+00 1.066E-04 0.126 -6 -3.2458703635E+00 2.384E-05 0.128 -7 -3.2458703644E+00 1.163E-05 0.129 -8 -3.2458703636E+00 3.478E-06 0.126 -9 -3.2458703642E+00 1.010E-06 0.121 -10 -3.2458703643E+00 3.731E-07 0.118 +1 -3.2459372478E+00 1.497E-02 0.143 +2 -3.2458766662E+00 5.884E-03 0.137 +3 -3.2458717657E+00 2.509E-03 0.140 +4 -3.2458705003E+00 8.056E-04 0.137 +5 -3.2458703651E+00 1.066E-04 0.132 +6 -3.2458703635E+00 2.384E-05 0.132 +7 -3.2458703644E+00 1.163E-05 0.132 +8 -3.2458703636E+00 3.478E-06 0.131 +9 -3.2458703642E+00 1.010E-06 0.137 +10 -3.2458703643E+00 3.731E-07 0.123 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -198,11 +199,11 @@ Self and correction energy : -1.6501179576E+02 (Ha) Fermi level : 1.9810374638E-01 (Ha) RMS force : 1.1894473513E-02 (Ha/Bohr) Maximum force : 2.4566126641E-02 (Ha/Bohr) -Time for force calculation : 0.054 (sec) +Time for force calculation : 0.053 (sec) Pressure : -3.1930001299E-01 (GPa) Maximum stress : 2.3574676524E+00 (GPa) -Time for stress calculation : 0.108 (sec) -MD step time : 1.511 (sec) +Time for stress calculation : 0.088 (sec) +MD step time : 1.543 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -216,16 +217,16 @@ Mesh spacing : 0.305876 (Bohr) Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459632740E+00 1.521E-02 0.139 -2 -3.2459014273E+00 5.895E-03 0.130 -3 -3.2458965453E+00 2.545E-03 0.132 -4 -3.2458952462E+00 8.310E-04 0.133 -5 -3.2458951002E+00 1.072E-04 0.127 -6 -3.2458950988E+00 2.341E-05 0.126 -7 -3.2458950996E+00 1.095E-05 0.124 -8 -3.2458950986E+00 3.421E-06 0.124 -9 -3.2458950993E+00 9.738E-07 0.126 -10 -3.2458950993E+00 3.315E-07 0.144 +1 -3.2459632740E+00 1.521E-02 0.147 +2 -3.2459014273E+00 5.895E-03 0.139 +3 -3.2458965453E+00 2.545E-03 0.139 +4 -3.2458952462E+00 8.310E-04 0.188 +5 -3.2458951002E+00 1.072E-04 0.137 +6 -3.2458950988E+00 2.341E-05 0.137 +7 -3.2458950996E+00 1.095E-05 0.128 +8 -3.2458950986E+00 3.421E-06 0.134 +9 -3.2458950993E+00 9.738E-07 0.127 +10 -3.2458950993E+00 3.315E-07 0.129 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -239,11 +240,11 @@ Self and correction energy : -1.6501179366E+02 (Ha) Fermi level : 2.0038353246E-01 (Ha) RMS force : 1.2175109326E-02 (Ha/Bohr) Maximum force : 2.4474963063E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.053 (sec) Pressure : 4.3060818560E-01 (GPa) Maximum stress : 2.0214540443E+00 (GPa) -Time for stress calculation : 0.090 (sec) -MD step time : 1.530 (sec) +Time for stress calculation : 0.088 (sec) +MD step time : 1.616 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -257,15 +258,15 @@ Mesh spacing : 0.30513 (Bohr) Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458947208E+00 1.527E-03 0.142 -2 -3.2458967763E+00 2.445E-04 0.130 -3 -3.2458968226E+00 1.388E-04 0.134 -4 -3.2458968248E+00 6.100E-05 0.126 -5 -3.2458968246E+00 2.465E-05 0.129 -6 -3.2458968252E+00 3.964E-06 0.126 +1 -3.2458947208E+00 1.527E-03 0.139 +2 -3.2458967763E+00 2.445E-04 0.134 +3 -3.2458968226E+00 1.388E-04 0.131 +4 -3.2458968248E+00 6.100E-05 0.132 +5 -3.2458968246E+00 2.465E-05 0.133 +6 -3.2458968252E+00 3.964E-06 0.129 7 -3.2458968250E+00 2.585E-06 0.128 -8 -3.2458968247E+00 1.289E-06 0.129 -9 -3.2458968248E+00 4.542E-07 0.122 +8 -3.2458968247E+00 1.289E-06 0.128 +9 -3.2458968248E+00 4.542E-07 0.127 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -279,11 +280,11 @@ Self and correction energy : -1.6501179014E+02 (Ha) Fermi level : 2.0234807298E-01 (Ha) RMS force : 1.2450839840E-02 (Ha/Bohr) Maximum force : 2.4468031695E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) +Time for force calculation : 0.052 (sec) Pressure : 1.0991413406E+00 (GPa) Maximum stress : 2.8137742503E+00 (GPa) -Time for stress calculation : 0.088 (sec) -MD step time : 1.343 (sec) +Time for stress calculation : 0.086 (sec) +MD step time : 1.377 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -297,15 +298,15 @@ Mesh spacing : 0.304693 (Bohr) Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458917748E+00 2.523E-03 0.132 -2 -3.2458954795E+00 2.763E-04 0.138 -3 -3.2458955245E+00 1.726E-04 0.133 -4 -3.2458955232E+00 6.531E-05 0.124 -5 -3.2458955223E+00 2.077E-05 0.125 -6 -3.2458955233E+00 6.894E-06 0.128 -7 -3.2458955231E+00 3.017E-06 0.125 -8 -3.2458955228E+00 1.279E-06 0.122 -9 -3.2458955228E+00 3.881E-07 0.121 +1 -3.2458917748E+00 2.523E-03 0.147 +2 -3.2458954795E+00 2.763E-04 0.159 +3 -3.2458955245E+00 1.726E-04 0.143 +4 -3.2458955232E+00 6.531E-05 0.140 +5 -3.2458955223E+00 2.077E-05 0.168 +6 -3.2458955233E+00 6.894E-06 0.131 +7 -3.2458955231E+00 3.017E-06 0.132 +8 -3.2458955228E+00 1.279E-06 0.132 +9 -3.2458955228E+00 3.881E-07 0.126 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -319,11 +320,11 @@ Self and correction energy : -1.6501178527E+02 (Ha) Fermi level : 2.0348858917E-01 (Ha) RMS force : 1.2691233334E-02 (Ha/Bohr) Maximum force : 2.4563602111E-02 (Ha/Bohr) -Time for force calculation : 0.054 (sec) +Time for force calculation : 0.051 (sec) Pressure : 1.5402995535E+00 (GPa) Maximum stress : 3.3373501817E+00 (GPa) -Time for stress calculation : 0.088 (sec) -MD step time : 1.328 (sec) +Time for stress calculation : 0.087 (sec) +MD step time : 1.470 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -337,14 +338,14 @@ Mesh spacing : 0.304682 (Bohr) Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459103098E+00 2.102E-03 0.137 -2 -3.2459130494E+00 2.773E-04 0.129 -3 -3.2459130895E+00 1.883E-04 0.129 -4 -3.2459130861E+00 6.309E-05 0.126 -5 -3.2459130862E+00 1.916E-05 0.133 -6 -3.2459130867E+00 6.518E-06 0.125 -7 -3.2459130868E+00 3.293E-06 0.128 -8 -3.2459130865E+00 1.320E-06 0.123 +1 -3.2459103098E+00 2.102E-03 0.140 +2 -3.2459130494E+00 2.773E-04 0.130 +3 -3.2459130895E+00 1.883E-04 0.136 +4 -3.2459130861E+00 6.309E-05 0.128 +5 -3.2459130862E+00 1.916E-05 0.135 +6 -3.2459130867E+00 6.518E-06 0.132 +7 -3.2459130868E+00 3.293E-06 0.130 +8 -3.2459130865E+00 1.320E-06 0.126 9 -3.2459130864E+00 3.883E-07 0.124 Total number of SCF: 9 ==================================================================== @@ -359,11 +360,11 @@ Self and correction energy : -1.6501178027E+02 (Ha) Fermi level : 2.0345834438E-01 (Ha) RMS force : 1.2867421367E-02 (Ha/Bohr) Maximum force : 2.5305821542E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) +Time for force calculation : 0.052 (sec) Pressure : 1.6584140820E+00 (GPa) Maximum stress : 3.4697882879E+00 (GPa) -Time for stress calculation : 0.087 (sec) -MD step time : 1.330 (sec) +Time for stress calculation : 0.089 (sec) +MD step time : 1.381 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -377,14 +378,14 @@ Mesh spacing : 0.305128 (Bohr) Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459538605E+00 1.785E-03 0.126 -2 -3.2459562164E+00 2.120E-04 0.150 -3 -3.2459562596E+00 9.770E-05 0.127 -4 -3.2459562642E+00 3.866E-05 0.128 -5 -3.2459562644E+00 1.990E-05 0.127 -6 -3.2459562645E+00 5.019E-06 0.125 -7 -3.2459562648E+00 2.678E-06 0.128 -8 -3.2459562645E+00 1.065E-06 0.120 +1 -3.2459538605E+00 1.785E-03 0.139 +2 -3.2459562164E+00 2.120E-04 0.133 +3 -3.2459562596E+00 9.770E-05 0.132 +4 -3.2459562642E+00 3.866E-05 0.133 +5 -3.2459562644E+00 1.990E-05 0.133 +6 -3.2459562645E+00 5.019E-06 0.128 +7 -3.2459562648E+00 2.678E-06 0.133 +8 -3.2459562645E+00 1.065E-06 0.128 9 -3.2459562645E+00 2.948E-07 0.124 Total number of SCF: 9 ==================================================================== @@ -399,11 +400,11 @@ Self and correction energy : -1.6501177573E+02 (Ha) Fermi level : 2.0216217447E-01 (Ha) RMS force : 1.2966673390E-02 (Ha/Bohr) Maximum force : 2.5833694823E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) +Time for force calculation : 0.052 (sec) Pressure : 1.4275677865E+00 (GPa) Maximum stress : 3.1843129778E+00 (GPa) -Time for stress calculation : 0.085 (sec) -MD step time : 1.329 (sec) +Time for stress calculation : 0.086 (sec) +MD step time : 1.375 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -417,15 +418,15 @@ Mesh spacing : 0.305969 (Bohr) Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460082686E+00 2.134E-03 0.130 -2 -3.2460114417E+00 2.519E-04 0.130 -3 -3.2460114936E+00 1.074E-04 0.132 -4 -3.2460114989E+00 4.100E-05 0.128 -5 -3.2460114989E+00 2.236E-05 0.129 -6 -3.2460114992E+00 8.544E-06 0.127 -7 -3.2460114996E+00 3.134E-06 0.124 -8 -3.2460114995E+00 1.037E-06 0.124 -9 -3.2460114992E+00 3.442E-07 0.117 +1 -3.2460082686E+00 2.134E-03 0.136 +2 -3.2460114417E+00 2.519E-04 0.135 +3 -3.2460114936E+00 1.074E-04 0.133 +4 -3.2460114989E+00 4.100E-05 0.152 +5 -3.2460114989E+00 2.236E-05 0.133 +6 -3.2460114992E+00 8.544E-06 0.134 +7 -3.2460114996E+00 3.134E-06 0.135 +8 -3.2460114995E+00 1.037E-06 0.128 +9 -3.2460114992E+00 3.442E-07 0.125 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -439,11 +440,11 @@ Self and correction energy : -1.6501177082E+02 (Ha) Fermi level : 1.9978185911E-01 (Ha) RMS force : 1.3000939744E-02 (Ha/Bohr) Maximum force : 2.5910884025E-02 (Ha/Bohr) -Time for force calculation : 0.054 (sec) +Time for force calculation : 0.051 (sec) Pressure : 8.9835483600E-01 (GPa) Maximum stress : 2.5577804270E+00 (GPa) Time for stress calculation : 0.086 (sec) -MD step time : 1.358 (sec) +MD step time : 1.407 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -457,15 +458,15 @@ Mesh spacing : 0.307067 (Bohr) Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460508191E+00 2.667E-03 0.167 -2 -3.2460553272E+00 2.998E-04 0.130 -3 -3.2460553890E+00 1.212E-04 0.160 -4 -3.2460553943E+00 4.440E-05 0.124 -5 -3.2460553942E+00 2.270E-05 0.125 -6 -3.2460553944E+00 7.475E-06 0.126 -7 -3.2460553952E+00 3.207E-06 0.130 -8 -3.2460553949E+00 9.880E-07 0.126 -9 -3.2460553946E+00 3.383E-07 0.121 +1 -3.2460508191E+00 2.667E-03 0.139 +2 -3.2460553272E+00 2.998E-04 0.139 +3 -3.2460553890E+00 1.212E-04 0.130 +4 -3.2460553943E+00 4.440E-05 0.133 +5 -3.2460553942E+00 2.270E-05 0.129 +6 -3.2460553944E+00 7.475E-06 0.131 +7 -3.2460553952E+00 3.207E-06 0.129 +8 -3.2460553949E+00 9.880E-07 0.127 +9 -3.2460553946E+00 3.383E-07 0.129 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -479,11 +480,11 @@ Self and correction energy : -1.6501176463E+02 (Ha) Fermi level : 1.9672552563E-01 (Ha) RMS force : 1.3001228091E-02 (Ha/Bohr) Maximum force : 2.6034899399E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) +Time for force calculation : 0.052 (sec) Pressure : 1.9167468421E-01 (GPa) Maximum stress : 1.7507340317E+00 (GPa) Time for stress calculation : 0.086 (sec) -MD step time : 1.382 (sec) +MD step time : 1.376 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -497,16 +498,16 @@ Mesh spacing : 0.308228 (Bohr) Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460673530E+00 3.031E-03 0.138 -2 -3.2460729808E+00 3.157E-04 0.133 -3 -3.2460730474E+00 1.650E-04 0.128 -4 -3.2460730488E+00 6.373E-05 0.133 -5 -3.2460730502E+00 2.816E-05 0.128 -6 -3.2460730503E+00 6.234E-06 0.133 -7 -3.2460730506E+00 3.745E-06 0.121 +1 -3.2460673530E+00 3.031E-03 0.139 +2 -3.2460729808E+00 3.157E-04 0.138 +3 -3.2460730474E+00 1.650E-04 0.148 +4 -3.2460730488E+00 6.373E-05 0.136 +5 -3.2460730502E+00 2.816E-05 0.131 +6 -3.2460730503E+00 6.234E-06 0.134 +7 -3.2460730506E+00 3.745E-06 0.128 8 -3.2460730506E+00 1.751E-06 0.127 -9 -3.2460730501E+00 5.289E-07 0.128 -10 -3.2460730503E+00 1.270E-07 0.123 +9 -3.2460730501E+00 5.289E-07 0.125 +10 -3.2460730503E+00 1.270E-07 0.118 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -520,11 +521,11 @@ Self and correction energy : -1.6501175791E+02 (Ha) Fermi level : 1.9352471324E-01 (Ha) RMS force : 1.2999817165E-02 (Ha/Bohr) Maximum force : 2.6492391234E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) +Time for force calculation : 0.051 (sec) Pressure : -5.3299924611E-01 (GPa) Maximum stress : 2.2279699022E+00 (GPa) -Time for stress calculation : 0.085 (sec) -MD step time : 1.466 (sec) +Time for stress calculation : 0.087 (sec) +MD step time : 1.523 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -538,15 +539,15 @@ Mesh spacing : 0.309249 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460640207E+00 3.092E-03 0.130 -2 -3.2460698068E+00 2.962E-04 0.154 -3 -3.2460698684E+00 1.172E-04 0.153 -4 -3.2460698734E+00 4.309E-05 0.124 -5 -3.2460698734E+00 2.312E-05 0.134 -6 -3.2460698738E+00 8.314E-06 0.127 -7 -3.2460698741E+00 3.273E-06 0.128 -8 -3.2460698743E+00 9.979E-07 0.123 -9 -3.2460698742E+00 3.588E-07 0.122 +1 -3.2460640207E+00 3.092E-03 0.140 +2 -3.2460698068E+00 2.962E-04 0.135 +3 -3.2460698684E+00 1.172E-04 0.135 +4 -3.2460698734E+00 4.309E-05 0.137 +5 -3.2460698734E+00 2.312E-05 0.133 +6 -3.2460698738E+00 8.314E-06 0.130 +7 -3.2460698741E+00 3.273E-06 0.133 +8 -3.2460698743E+00 9.979E-07 0.127 +9 -3.2460698742E+00 3.588E-07 0.125 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -560,15 +561,15 @@ Self and correction energy : -1.6501174972E+02 (Ha) Fermi level : 1.9071618658E-01 (Ha) RMS force : 1.3016022892E-02 (Ha/Bohr) Maximum force : 2.6870861078E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) +Time for force calculation : 0.049 (sec) Pressure : -1.1253379463E+00 (GPa) Maximum stress : 2.6491188619E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.364 (sec) +Time for stress calculation : 0.083 (sec) +MD step time : 1.384 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17.323 sec +Total walltime : 18.096 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd index c452cb1e..d2c02820 100644 --- a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd +++ b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd @@ -28,7 +28,8 @@ :MDSTEP: 21 -:MDTM: 1.28 +:MDTM: 1.30 +:TWIST: 0 :TEL: 1120 :TIO: 1109.79673840231 :TEN: -3.2407651381E+00 @@ -37,7 +38,7 @@ :FEN: -3.2458721709E+00 :UEN: -3.2449439599E+00 :TSEN: -9.2821100091E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.8860974822E-01 2.7650965414E-01 1.5643773399E-01 3.8601143839E+00 1.5311576073E+01 4.0171788974E+00 @@ -154,7 +155,8 @@ Al - Al: 4.9425112343E+00 Si - Si: 4.7886013267E+00 Al - Si: 4.9726807443E+00 :MDSTEP: 22 -:MDTM: 1.27 +:MDTM: 1.30 +:TWIST: 0 :TEL: 1120 :TIO: 1116.65647946172 :TEN: -3.2407523168E+00 @@ -163,7 +165,7 @@ Al - Si: 4.9726807443E+00 :FEN: -3.2458909165E+00 :UEN: -3.2449835654E+00 :TSEN: -9.0735104147E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.8595878993E-01 2.8881240749E-01 1.6342002619E-01 3.8513663732E+00 1.5266452569E+01 4.0141217689E+00 @@ -280,7 +282,8 @@ Al - Al: 4.9175607516E+00 Si - Si: 4.7684559322E+00 Al - Si: 4.9351722701E+00 :MDSTEP: 23 -:MDTM: 1.12 +:MDTM: 1.21 +:TWIST: 0 :TEL: 1120 :TIO: 1122.88182047704 :TEN: -3.2407201689E+00 @@ -289,7 +292,7 @@ Al - Si: 4.9351722701E+00 :FEN: -3.2458874163E+00 :UEN: -3.2449991199E+00 :TSEN: -8.8829630270E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.8343809771E-01 3.0115559052E-01 1.7043927443E-01 3.8443785247E+00 1.5227816907E+01 4.0126879332E+00 @@ -407,6 +410,7 @@ Si - Si: 4.7500548593E+00 Al - Si: 4.8997872702E+00 :MDSTEP: 24 :MDTM: 1.19 +:TWIST: 0 :TEL: 1120 :TIO: 1126.47092739946 :TEN: -3.2406975479E+00 @@ -415,7 +419,7 @@ Al - Si: 4.8997872702E+00 :FEN: -3.2458813114E+00 :UEN: -3.2450110279E+00 :TSEN: -8.7028347317E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.8127407667E-01 3.1371503776E-01 1.7759943099E-01 3.8414282372E+00 1.5204675662E+01 4.0152461427E+00 @@ -532,7 +536,8 @@ Al - Al: 4.8778721300E+00 Si - Si: 4.7362226506E+00 Al - Si: 4.8694475010E+00 :MDSTEP: 25 -:MDTM: 1.12 +:MDTM: 1.18 +:TWIST: 0 :TEL: 1120 :TIO: 1126.48196227532 :TEN: -3.2407108988E+00 @@ -541,7 +546,7 @@ Al - Si: 4.8694475010E+00 :FEN: -3.2458947131E+00 :UEN: -3.2450428063E+00 :TSEN: -8.5190684804E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.7961261078E-01 3.2661811609E-01 1.8497617849E-01 3.8439931160E+00 1.5202858083E+01 4.0233378576E+00 @@ -658,7 +663,8 @@ Al - Al: 4.8679380995E+00 Si - Si: 4.7287828147E+00 Al - Si: 4.8460279104E+00 :MDSTEP: 26 -:MDTM: 1.11 +:MDTM: 1.19 +:TWIST: 0 :TEL: 1120 :TIO: 1122.95523439928 :TEN: -3.2407677127E+00 @@ -667,7 +673,7 @@ Al - Si: 4.8460279104E+00 :FEN: -3.2459352978E+00 :UEN: -3.2451022467E+00 :TSEN: -8.3305111018E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.7849295835E-01 3.3991420342E-01 1.9259957337E-01 3.8524770399E+00 1.5223937517E+01 4.0373881932E+00 @@ -784,7 +790,8 @@ Al - Al: 4.8657469955E+00 Si - Si: 4.7282240835E+00 Al - Si: 4.8300219649E+00 :MDSTEP: 27 -:MDTM: 1.12 +:MDTM: 1.18 +:TWIST: 0 :TEL: 1120 :TIO: 1116.60614318857 :TEN: -3.2408517705E+00 @@ -793,7 +800,7 @@ Al - Si: 4.8300219649E+00 :FEN: -3.2459901386E+00 :UEN: -3.2451746142E+00 :TSEN: -8.1552438036E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.7784185960E-01 3.5355678201E-01 2.0044359356E-01 3.8661336082E+00 1.5264939124E+01 4.0566211126E+00 @@ -910,7 +917,8 @@ Al - Al: 4.8703437865E+00 Si - Si: 4.7336151227E+00 Al - Si: 4.8204676654E+00 :MDSTEP: 28 -:MDTM: 1.12 +:MDTM: 1.17 +:TWIST: 0 :TEL: 1120 :TIO: 1108.62728261769 :TEN: -3.2409339431E+00 @@ -919,7 +927,7 @@ Al - Si: 4.8204676654E+00 :FEN: -3.2460355943E+00 :UEN: -3.2452341426E+00 :TSEN: -8.0145169386E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.7748785264E-01 3.6740282282E-01 2.0842589861E-01 3.8831936641E+00 1.5318856225E+01 4.0791880813E+00 @@ -1036,7 +1044,8 @@ Al - Al: 4.8794842080E+00 Si - Si: 4.7427721323E+00 Al - Si: 4.8151326796E+00 :MDSTEP: 29 -:MDTM: 1.22 +:MDTM: 1.28 +:TWIST: 0 :TEL: 1120 :TIO: 1100.67539616546 :TEN: -3.2409908045E+00 @@ -1045,7 +1054,7 @@ Al - Si: 4.8151326796E+00 :FEN: -3.2460558628E+00 :UEN: -3.2452643907E+00 :TSEN: -7.9147213694E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.7719630434E-01 3.8123606612E-01 2.1642148501E-01 3.9012124721E+00 1.5376030703E+01 4.1025285929E+00 @@ -1162,7 +1171,8 @@ Al - Al: 4.8900821664E+00 Si - Si: 4.7526934966E+00 Al - Si: 4.8109666202E+00 :MDSTEP: 30 -:MDTM: 1.15 +:MDTM: 1.18 +:TWIST: 0 :TEL: 1120 :TIO: 1094.82610471985 :TEN: -3.2410173052E+00 @@ -1171,7 +1181,7 @@ Al - Si: 4.8109666202E+00 :FEN: -3.2460554464E+00 :UEN: -3.2452710981E+00 :TSEN: -7.8434834399E-04 -:NPT_NH_HAMIL: 1.2131557145E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 3.7671978153E-01 3.9481308519E-01 2.2428946551E-01 3.9175888894E+00 1.5426204130E+01 4.1239137165E+00 diff --git a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout index cec981f1..28609358 100644 --- a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout +++ b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:58:01 2023 * +* Start time: Mon Jun 24 19:43:38 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -111,6 +111,7 @@ Pseudocharge radii of atom type 2 : 8.02 8.02 8.02 (x, y, z dir) Number of atoms of type 2 : 16 Estimated total memory usage : 349.47 MB Estimated memory per processor : 7.28 MB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -124,28 +125,28 @@ Mesh spacing : 0.35762 (Bohr) Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2352647468E+00 1.227E-01 0.392 -2 -3.2423219782E+00 4.237E-02 0.110 -3 -3.2443344083E+00 2.083E-02 0.109 -4 -3.2452126786E+00 1.533E-02 0.109 -5 -3.2455808958E+00 9.580E-03 0.108 -6 -3.2457306523E+00 4.035E-03 0.108 -7 -3.2457919223E+00 2.163E-03 0.106 -8 -3.2458154990E+00 1.559E-03 0.106 -9 -3.2458241818E+00 7.104E-04 0.105 -10 -3.2458274133E+00 4.309E-04 0.105 -11 -3.2458286205E+00 4.975E-04 0.104 -12 -3.2458290173E+00 3.435E-04 0.106 -13 -3.2458291424E+00 5.979E-05 0.103 -14 -3.2458291922E+00 5.345E-05 0.103 -15 -3.2458292095E+00 3.627E-05 0.102 -16 -3.2458292151E+00 4.270E-06 0.100 -17 -3.2458292174E+00 8.983E-06 0.102 -18 -3.2458292180E+00 1.831E-06 0.099 -19 -3.2458292184E+00 3.419E-06 0.099 -20 -3.2458292186E+00 1.994E-06 0.103 -21 -3.2458292187E+00 6.552E-07 0.098 -22 -3.2458292185E+00 4.242E-07 0.098 +1 -3.2352647468E+00 1.227E-01 0.466 +2 -3.2423219782E+00 4.237E-02 0.129 +3 -3.2443344083E+00 2.083E-02 0.114 +4 -3.2452126786E+00 1.533E-02 0.116 +5 -3.2455808958E+00 9.580E-03 0.115 +6 -3.2457306523E+00 4.035E-03 0.112 +7 -3.2457919223E+00 2.163E-03 0.111 +8 -3.2458154990E+00 1.559E-03 0.111 +9 -3.2458241818E+00 7.104E-04 0.109 +10 -3.2458274133E+00 4.309E-04 0.110 +11 -3.2458286205E+00 4.975E-04 0.110 +12 -3.2458290173E+00 3.435E-04 0.108 +13 -3.2458291424E+00 5.979E-05 0.109 +14 -3.2458291922E+00 5.345E-05 0.107 +15 -3.2458292095E+00 3.627E-05 0.108 +16 -3.2458292151E+00 4.270E-06 0.106 +17 -3.2458292174E+00 8.983E-06 0.106 +18 -3.2458292180E+00 1.831E-06 0.106 +19 -3.2458292184E+00 3.419E-06 0.106 +20 -3.2458292186E+00 1.994E-06 0.106 +21 -3.2458292187E+00 6.552E-07 0.103 +22 -3.2458292185E+00 4.242E-07 0.104 Total number of SCF: 22 ==================================================================== Energy and force calculation @@ -159,11 +160,11 @@ Self and correction energy : -1.6501147837E+02 (Ha) Fermi level : 1.9606330636E-01 (Ha) RMS force : 1.1628047760E-02 (Ha/Bohr) Maximum force : 2.5195769643E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) +Time for force calculation : 0.062 (sec) Pressure : -1.0013574623E+00 (GPa) Maximum stress : 2.8196064917E+00 (GPa) Time for stress calculation : 0.107 (sec) -MD step time : 2.805 (sec) +MD step time : 3.046 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -177,16 +178,16 @@ Mesh spacing : 0.356686 (Bohr) Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459391716E+00 1.500E-02 0.112 -2 -3.2458786874E+00 5.972E-03 0.107 -3 -3.2458735963E+00 2.531E-03 0.106 -4 -3.2458723135E+00 8.232E-04 0.105 -5 -3.2458721722E+00 1.137E-04 0.103 -6 -3.2458721705E+00 2.337E-05 0.102 -7 -3.2458721716E+00 1.120E-05 0.101 -8 -3.2458721704E+00 3.309E-06 0.142 -9 -3.2458721710E+00 9.198E-07 0.101 -10 -3.2458721709E+00 3.202E-07 0.098 +1 -3.2459391716E+00 1.500E-02 0.119 +2 -3.2458786874E+00 5.972E-03 0.111 +3 -3.2458735963E+00 2.531E-03 0.110 +4 -3.2458723135E+00 8.232E-04 0.109 +5 -3.2458721722E+00 1.137E-04 0.109 +6 -3.2458721705E+00 2.337E-05 0.107 +7 -3.2458721716E+00 1.120E-05 0.106 +8 -3.2458721704E+00 3.309E-06 0.105 +9 -3.2458721710E+00 9.198E-07 0.103 +10 -3.2458721709E+00 3.202E-07 0.102 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -200,11 +201,11 @@ Self and correction energy : -1.6501148300E+02 (Ha) Fermi level : 1.9811420672E-01 (Ha) RMS force : 1.1897320741E-02 (Ha/Bohr) Maximum force : 2.4575503283E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) +Time for force calculation : 0.062 (sec) Pressure : -3.2577544409E-01 (GPa) Maximum stress : 2.3717833149E+00 (GPa) Time for stress calculation : 0.108 (sec) -MD step time : 1.286 (sec) +MD step time : 1.307 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -218,16 +219,16 @@ Mesh spacing : 0.355662 (Bohr) Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459592174E+00 1.523E-02 0.113 -2 -3.2458974185E+00 5.961E-03 0.106 -3 -3.2458923968E+00 2.573E-03 0.109 -4 -3.2458910696E+00 8.469E-04 0.106 -5 -3.2458909180E+00 1.148E-04 0.103 -6 -3.2458909162E+00 2.322E-05 0.103 -7 -3.2458909173E+00 1.085E-05 0.102 -8 -3.2458909160E+00 3.270E-06 0.099 -9 -3.2458909167E+00 9.049E-07 0.127 -10 -3.2458909165E+00 3.080E-07 0.097 +1 -3.2459592174E+00 1.523E-02 0.118 +2 -3.2458974185E+00 5.961E-03 0.111 +3 -3.2458923968E+00 2.573E-03 0.110 +4 -3.2458910696E+00 8.469E-04 0.111 +5 -3.2458909180E+00 1.148E-04 0.109 +6 -3.2458909162E+00 2.322E-05 0.107 +7 -3.2458909173E+00 1.085E-05 0.106 +8 -3.2458909160E+00 3.270E-06 0.104 +9 -3.2458909167E+00 9.049E-07 0.103 +10 -3.2458909165E+00 3.080E-07 0.102 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -241,11 +242,11 @@ Self and correction energy : -1.6501148524E+02 (Ha) Fermi level : 2.0040673897E-01 (Ha) RMS force : 1.2181930738E-02 (Ha/Bohr) Maximum force : 2.4384846872E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) +Time for force calculation : 0.061 (sec) Pressure : 4.2824303984E-01 (GPa) Maximum stress : 2.0232165811E+00 (GPa) -Time for stress calculation : 0.105 (sec) -MD step time : 1.269 (sec) +Time for stress calculation : 0.107 (sec) +MD step time : 1.309 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -259,15 +260,15 @@ Mesh spacing : 0.354788 (Bohr) Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458855715E+00 1.523E-03 0.107 -2 -3.2458873730E+00 2.294E-04 0.104 -3 -3.2458874144E+00 1.212E-04 0.104 -4 -3.2458874160E+00 5.439E-05 0.102 -5 -3.2458874166E+00 2.519E-05 0.102 -6 -3.2458874167E+00 5.172E-06 0.101 -7 -3.2458874168E+00 3.022E-06 0.100 -8 -3.2458874164E+00 1.294E-06 0.099 -9 -3.2458874163E+00 3.723E-07 0.097 +1 -3.2458855715E+00 1.523E-03 0.113 +2 -3.2458873730E+00 2.294E-04 0.109 +3 -3.2458874144E+00 1.212E-04 0.108 +4 -3.2458874160E+00 5.439E-05 0.106 +5 -3.2458874166E+00 2.519E-05 0.141 +6 -3.2458874167E+00 5.172E-06 0.106 +7 -3.2458874168E+00 3.022E-06 0.103 +8 -3.2458874164E+00 1.294E-06 0.103 +9 -3.2458874163E+00 3.723E-07 0.102 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -281,11 +282,11 @@ Self and correction energy : -1.6501148511E+02 (Ha) Fermi level : 2.0238559132E-01 (Ha) RMS force : 1.2461048182E-02 (Ha/Bohr) Maximum force : 2.4380044332E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) +Time for force calculation : 0.061 (sec) Pressure : 1.1011039701E+00 (GPa) Maximum stress : 2.8210057818E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.121 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.213 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -299,15 +300,15 @@ Mesh spacing : 0.354275 (Bohr) Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458781313E+00 2.508E-03 0.108 -2 -3.2458812720E+00 2.650E-04 0.103 -3 -3.2458813096E+00 1.365E-04 0.102 -4 -3.2458813105E+00 5.296E-05 0.124 -5 -3.2458813108E+00 1.990E-05 0.104 -6 -3.2458813113E+00 7.710E-06 0.102 -7 -3.2458813117E+00 3.563E-06 0.100 -8 -3.2458813116E+00 1.292E-06 0.134 -9 -3.2458813114E+00 3.070E-07 0.108 +1 -3.2458781313E+00 2.508E-03 0.114 +2 -3.2458812720E+00 2.650E-04 0.111 +3 -3.2458813096E+00 1.365E-04 0.109 +4 -3.2458813105E+00 5.296E-05 0.108 +5 -3.2458813108E+00 1.990E-05 0.106 +6 -3.2458813113E+00 7.710E-06 0.106 +7 -3.2458813117E+00 3.563E-06 0.105 +8 -3.2458813116E+00 1.292E-06 0.104 +9 -3.2458813114E+00 3.070E-07 0.102 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -321,11 +322,11 @@ Self and correction energy : -1.6501148244E+02 (Ha) Fermi level : 2.0353914155E-01 (Ha) RMS force : 1.2704258210E-02 (Ha/Bohr) Maximum force : 2.4522177547E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) +Time for force calculation : 0.063 (sec) Pressure : 1.5462702837E+00 (GPa) Maximum stress : 3.3496450964E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.189 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.192 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -339,15 +340,15 @@ Mesh spacing : 0.354259 (Bohr) Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458922940E+00 2.073E-03 0.107 -2 -3.2458946719E+00 2.080E-04 0.104 -3 -3.2458947103E+00 8.642E-05 0.105 -4 -3.2458947123E+00 3.566E-05 0.101 -5 -3.2458947130E+00 1.853E-05 0.101 -6 -3.2458947133E+00 5.689E-06 0.100 -7 -3.2458947134E+00 2.776E-06 0.100 -8 -3.2458947134E+00 1.090E-06 0.099 -9 -3.2458947131E+00 2.832E-07 0.097 +1 -3.2458922940E+00 2.073E-03 0.113 +2 -3.2458946719E+00 2.080E-04 0.109 +3 -3.2458947103E+00 8.642E-05 0.107 +4 -3.2458947123E+00 3.566E-05 0.107 +5 -3.2458947130E+00 1.853E-05 0.107 +6 -3.2458947133E+00 5.689E-06 0.106 +7 -3.2458947134E+00 2.776E-06 0.105 +8 -3.2458947134E+00 1.090E-06 0.104 +9 -3.2458947131E+00 2.832E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -361,11 +362,11 @@ Self and correction energy : -1.6501147766E+02 (Ha) Fermi level : 2.0351770526E-01 (Ha) RMS force : 1.2882518437E-02 (Ha/Bohr) Maximum force : 2.5536653348E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) +Time for force calculation : 0.062 (sec) Pressure : 1.6675000477E+00 (GPa) Maximum stress : 3.4856995330E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.120 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.178 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -379,15 +380,15 @@ Mesh spacing : 0.354776 (Bohr) Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459332666E+00 1.760E-03 0.107 -2 -3.2459352544E+00 2.172E-04 0.103 -3 -3.2459352937E+00 8.828E-05 0.103 -4 -3.2459352976E+00 3.362E-05 0.102 -5 -3.2459352974E+00 1.347E-05 0.102 -6 -3.2459352977E+00 6.114E-06 0.099 -7 -3.2459352985E+00 2.875E-06 0.100 -8 -3.2459352980E+00 8.880E-07 0.100 -9 -3.2459352978E+00 3.077E-07 0.096 +1 -3.2459332666E+00 1.760E-03 0.113 +2 -3.2459352544E+00 2.172E-04 0.108 +3 -3.2459352937E+00 8.828E-05 0.108 +4 -3.2459352976E+00 3.362E-05 0.124 +5 -3.2459352974E+00 1.347E-05 0.108 +6 -3.2459352977E+00 6.114E-06 0.107 +7 -3.2459352985E+00 2.875E-06 0.105 +8 -3.2459352980E+00 8.880E-07 0.104 +9 -3.2459352978E+00 3.077E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -401,11 +402,11 @@ Self and correction energy : -1.6501147178E+02 (Ha) Fermi level : 2.0222352883E-01 (Ha) RMS force : 1.2982957872E-02 (Ha/Bohr) Maximum force : 2.6071592289E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) +Time for force calculation : 0.063 (sec) Pressure : 1.4380476898E+00 (GPa) Maximum stress : 3.2012828482E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.116 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.197 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -419,15 +420,15 @@ Mesh spacing : 0.355757 (Bohr) Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459874313E+00 2.095E-03 0.107 -2 -3.2459900860E+00 2.536E-04 0.104 -3 -3.2459901346E+00 1.178E-04 0.102 -4 -3.2459901384E+00 5.008E-05 0.102 -5 -3.2459901385E+00 2.522E-05 0.102 -6 -3.2459901387E+00 7.554E-06 0.101 -7 -3.2459901392E+00 3.503E-06 0.099 -8 -3.2459901389E+00 1.311E-06 0.100 -9 -3.2459901386E+00 4.185E-07 0.097 +1 -3.2459874313E+00 2.095E-03 0.113 +2 -3.2459900860E+00 2.536E-04 0.108 +3 -3.2459901346E+00 1.178E-04 0.108 +4 -3.2459901384E+00 5.008E-05 0.107 +5 -3.2459901385E+00 2.522E-05 0.108 +6 -3.2459901387E+00 7.554E-06 0.105 +7 -3.2459901392E+00 3.503E-06 0.104 +8 -3.2459901389E+00 1.311E-06 0.103 +9 -3.2459901386E+00 4.185E-07 0.102 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -441,11 +442,11 @@ Self and correction energy : -1.6501146537E+02 (Ha) Fermi level : 1.9983719870E-01 (Ha) RMS force : 1.3017786013E-02 (Ha/Bohr) Maximum force : 2.6150152113E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) +Time for force calculation : 0.064 (sec) Pressure : 9.0783305911E-01 (GPa) Maximum stress : 2.5726870999E+00 (GPa) -Time for stress calculation : 0.107 (sec) -MD step time : 1.119 (sec) +Time for stress calculation : 0.108 (sec) +MD step time : 1.182 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -459,15 +460,15 @@ Mesh spacing : 0.357039 (Bohr) Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460316895E+00 2.673E-03 0.106 -2 -3.2460355357E+00 3.025E-04 0.104 -3 -3.2460355928E+00 1.663E-04 0.103 -4 -3.2460355938E+00 6.530E-05 0.103 -5 -3.2460355944E+00 2.677E-05 0.101 -6 -3.2460355945E+00 7.177E-06 0.101 -7 -3.2460355945E+00 3.732E-06 0.100 -8 -3.2460355946E+00 1.669E-06 0.099 -9 -3.2460355943E+00 4.757E-07 0.098 +1 -3.2460316895E+00 2.673E-03 0.113 +2 -3.2460355357E+00 3.025E-04 0.109 +3 -3.2460355928E+00 1.663E-04 0.108 +4 -3.2460355938E+00 6.530E-05 0.107 +5 -3.2460355944E+00 2.677E-05 0.106 +6 -3.2460355945E+00 7.177E-06 0.105 +7 -3.2460355945E+00 3.732E-06 0.103 +8 -3.2460355946E+00 1.669E-06 0.103 +9 -3.2460355943E+00 4.757E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -481,11 +482,11 @@ Self and correction energy : -1.6501145705E+02 (Ha) Fermi level : 1.9676750601E-01 (Ha) RMS force : 1.3018218941E-02 (Ha/Bohr) Maximum force : 2.5970972625E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) +Time for force calculation : 0.062 (sec) Pressure : 1.9774580434E-01 (GPa) Maximum stress : 1.7578427423E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.123 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.174 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -499,16 +500,16 @@ Mesh spacing : 0.358397 (Bohr) Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460510459E+00 3.057E-03 0.107 -2 -3.2460558042E+00 3.569E-04 0.105 -3 -3.2460558618E+00 1.820E-04 0.103 -4 -3.2460558619E+00 6.788E-05 0.102 -5 -3.2460558629E+00 2.705E-05 0.101 -6 -3.2460558628E+00 8.447E-06 0.101 -7 -3.2460558632E+00 4.166E-06 0.100 -8 -3.2460558630E+00 1.759E-06 0.099 -9 -3.2460558626E+00 5.411E-07 0.097 -10 -3.2460558628E+00 1.396E-07 0.096 +1 -3.2460510459E+00 3.057E-03 0.115 +2 -3.2460558042E+00 3.569E-04 0.110 +3 -3.2460558618E+00 1.820E-04 0.107 +4 -3.2460558619E+00 6.788E-05 0.107 +5 -3.2460558629E+00 2.705E-05 0.105 +6 -3.2460558628E+00 8.447E-06 0.111 +7 -3.2460558632E+00 4.166E-06 0.104 +8 -3.2460558630E+00 1.759E-06 0.103 +9 -3.2460558626E+00 5.411E-07 0.102 +10 -3.2460558628E+00 1.396E-07 0.100 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -525,8 +526,8 @@ Maximum force : 2.6434864693E-02 (Ha/Bohr) Time for force calculation : 0.064 (sec) Pressure : -5.3181502106E-01 (GPa) Maximum stress : 2.2334807018E+00 (GPa) -Time for stress calculation : 0.108 (sec) -MD step time : 1.219 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.289 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -540,15 +541,15 @@ Mesh spacing : 0.359591 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460505064E+00 3.120E-03 0.107 -2 -3.2460553877E+00 3.193E-04 0.103 -3 -3.2460554428E+00 1.410E-04 0.134 -4 -3.2460554461E+00 5.451E-05 0.101 -5 -3.2460554465E+00 2.449E-05 0.101 -6 -3.2460554467E+00 6.925E-06 0.101 -7 -3.2460554470E+00 3.845E-06 0.099 -8 -3.2460554469E+00 1.541E-06 0.098 -9 -3.2460554464E+00 4.809E-07 0.098 +1 -3.2460505064E+00 3.120E-03 0.113 +2 -3.2460553877E+00 3.193E-04 0.109 +3 -3.2460554428E+00 1.410E-04 0.109 +4 -3.2460554461E+00 5.451E-05 0.107 +5 -3.2460554465E+00 2.449E-05 0.105 +6 -3.2460554467E+00 6.925E-06 0.105 +7 -3.2460554470E+00 3.845E-06 0.105 +8 -3.2460554469E+00 1.541E-06 0.103 +9 -3.2460554464E+00 4.809E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -562,15 +563,15 @@ Self and correction energy : -1.6501143938E+02 (Ha) Fermi level : 1.9072129142E-01 (Ha) RMS force : 1.3033041339E-02 (Ha/Bohr) Maximum force : 2.6820110254E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) +Time for force calculation : 0.063 (sec) Pressure : -1.1291437392E+00 (GPa) Maximum stress : 2.6572983955E+00 (GPa) Time for stress calculation : 0.108 (sec) -MD step time : 1.148 (sec) +MD step time : 1.182 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.549 sec +Total walltime : 15.347 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd index dfed2cb9..a2fc4c46 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd @@ -22,24 +22,23 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 31 -:MDTM: 1.50 +:MDTM: 1.53 :TWIST: 0 :TEL: 1120 -:TIO: 1122.82502374853 +:TIO: 1122.82502374911 :TEN: -3.2409821870E+00 :KEN: 5.1669859377E-03 :KENIG: 5.3336629034E-03 :FEN: -3.2461491729E+00 :UEN: -3.2453877801E+00 :TSEN: -7.6139275865E-04 -:NPT_NP_HAMIL: -2.7893573416E-05 +:NPT_NP_HAMIL: -2.7893573389E-05 :R: 3.5936467593E-01 4.0594591719E-01 2.3642953591E-01 3.8962368288E+00 1.5309956685E+01 4.1026622884E+00 @@ -64,7 +63,7 @@ 3.3982559823E-01 1.1409533785E+01 3.9161691270E+00 3.6033988666E+00 1.1554270814E+01 4.9649274264E-01 7.8397115906E+00 1.1690658659E+01 3.8394665080E+00 - 1.1011560501E+01 1.1494743725E+01 7.9975942982E-02 + 1.1011560501E+01 1.1494743725E+01 7.9975942983E-02 1.4787982722E-01 3.6983548898E+00 1.1215758167E+01 3.8108766073E+00 3.6873897226E+00 7.9737160017E+00 7.9291313374E+00 3.7626888813E+00 1.1526462327E+01 @@ -74,112 +73,99 @@ 7.8567887966E+00 1.1743314907E+01 1.1702311705E+01 1.1619743913E+01 1.1522755950E+01 7.8317991285E+00 :V: - -9.1904629058E-05 4.9514354787E-04 3.0086202637E-04 - 1.5037285527E-04 -3.4915479045E-05 3.1072181814E-04 - 3.1843751863E-04 -2.2618449696E-04 -3.0925991621E-04 - -1.4640647169E-04 -4.3087874319E-05 -2.2540287130E-04 - 1.9314717377E-04 2.6788480944E-04 -3.3310441673E-05 - -1.6235750138E-04 3.0918102362E-04 -3.4616724959E-05 + -9.1904629056E-05 4.9514354787E-04 3.0086202637E-04 + 1.5037285528E-04 -3.4915479047E-05 3.1072181814E-04 + 3.1843751864E-04 -2.2618449696E-04 -3.0925991621E-04 + -1.4640647169E-04 -4.3087874322E-05 -2.2540287130E-04 + 1.9314717378E-04 2.6788480945E-04 -3.3310441673E-05 + -1.6235750138E-04 3.0918102363E-04 -3.4616724961E-05 -4.6443220288E-04 -3.2832305286E-04 2.1125277579E-04 - 1.3940664121E-05 1.3561872161E-04 2.4694826814E-04 - 4.9684711561E-05 -2.6892361440E-04 2.9825882308E-05 - -1.7563198698E-04 3.0678209228E-05 -2.9264352711E-04 - 3.4311308449E-05 6.3225649423E-05 -2.3417500880E-04 + 1.3940664123E-05 1.3561872161E-04 2.4694826814E-04 + 4.9684711560E-05 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-8.9978472549E-01 :STRESS: - -2.2928032063E+00 -4.0093682958E-01 1.5582828153E+00 - -4.0093682958E-01 1.2322769399E+00 4.3830595551E-02 - 1.5582828153E+00 4.3830595551E-02 -1.0146011051E+00 -:PRESIO: 8.9362675993E-01 -:PRES: 6.9170912384E-01 + -2.2928032066E+00 -4.0093682958E-01 1.5582828152E+00 + -4.0093682958E-01 1.2322769397E+00 4.3830595552E-02 + 1.5582828152E+00 4.3830595552E-02 -1.0146011054E+00 +:PRESIO: 8.9362675994E-01 +:PRES: 6.9170912408E-01 :PRESIG: 9.2691316414E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1228250237E+03 0.0000000000E+00 -:TENST: -3.2409821870E+00 0.0000000000E+00 -:KENST: 5.1669859377E-03 0.0000000000E+00 -:FENST: -3.2461491729E+00 0.0000000000E+00 -:UENST: -3.2453877801E+00 0.0000000000E+00 -:TSENST: -7.6139275865E-04 0.0000000000E+00 -:AVGV: - 4.2057187136E-04 - 4.2466945853E-04 -:MAXV: - 6.1148026087E-04 - 7.9798065653E-04 :MIND: Al - Al: 4.8679586786E+00 Si - Si: 4.7292754053E+00 Al - Si: 4.7432974943E+00 :MDSTEP: 32 -:MDTM: 1.53 +:MDTM: 1.56 :TWIST: 0 :TEL: 1120 -:TIO: 1121.60585761591 +:TIO: 1121.60585761912 :TEN: -3.2410163607E+00 :KEN: 5.1613756118E-03 :KENIG: 5.3278715993E-03 :FEN: -3.2461777363E+00 :UEN: -3.2454267026E+00 :TSEN: -7.5103373329E-04 -:NPT_NP_HAMIL: -2.7772649683E-05 +:NPT_NP_HAMIL: -2.7772649594E-05 :R: 3.5751639925E-01 4.1863277208E-01 2.4415464765E-01 3.9048746702E+00 1.5327862898E+01 4.1153045935E+00 @@ -214,114 +200,101 @@ Al - Si: 4.7432974943E+00 7.8755471432E+00 1.1765277765E+01 1.1721023496E+01 1.1636606609E+01 1.1537306935E+01 7.8487400090E+00 :V: - -9.2150266393E-05 4.9074125832E-04 2.9934646032E-04 - 1.5544931455E-04 -3.4770618053E-05 3.0648183352E-04 - 3.0728804219E-04 -2.2221710193E-04 -3.1195472805E-04 - -1.4063258310E-04 -4.3608051320E-05 -2.1951102981E-04 - 1.9152214135E-04 2.6378838924E-04 -3.3419230367E-05 - -1.6368523206E-04 3.0865247155E-04 -3.4467932747E-05 - -4.5744145125E-04 -3.2481067152E-04 2.1011641666E-04 - 1.4433190907E-05 1.3607082246E-04 2.4624703026E-04 - 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-:KENST: 5.1641807748E-03 2.8051629284E-06 -:FENST: -3.2461634546E+00 1.4281750513E-05 -:UENST: -3.2454072414E+00 1.9461304448E-05 -:TSENST: -7.5621324597E-04 5.1795126798E-06 -:AVGV: - 4.1605074860E-04 - 4.2845170696E-04 -:MAXV: - 6.0349458161E-04 - 8.0356497294E-04 + -4.1339720112E-01 1.2748805322E+00 4.4542827504E-02 + 1.5803770515E+00 4.4542827504E-02 -7.9709831992E-01 +:PRESIO: 8.8887899647E-01 +:PRES: 5.4617759462E-01 +:PRESIG: 9.2250959536E-01 :MIND: Al - Al: 4.8680592310E+00 Si - Si: 4.7270872873E+00 Al - Si: 4.7274236987E+00 :MDSTEP: 33 -:MDTM: 1.39 +:MDTM: 1.46 :TWIST: 0 :TEL: 1120 -:TIO: 1119.77856120452 +:TIO: 1119.77856121439 :TEN: -3.2410511755E+00 -:KEN: 5.1529668084E-03 +:KEN: 5.1529668085E-03 :KENIG: 5.3191915442E-03 :FEN: -3.2462041423E+00 :UEN: -3.2454618728E+00 :TSEN: -7.4226945802E-04 -:NPT_NP_HAMIL: -2.7434210879E-05 +:NPT_NP_HAMIL: -2.7434210865E-05 :R: - 3.5566432580E-01 4.3123062479E-01 2.5185428518E-01 + 3.5566432581E-01 4.3123062479E-01 2.5185428518E-01 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-2.9341351242E-03 2.3851895506E-03 + 1.6379256042E-03 1.2993994424E-03 1.4745134277E-02 + 2.8554405814E-04 -2.5915245401E-03 -1.3750105304E-02 + -1.3502747303E-02 -1.6796846320E-03 4.8094105576E-03 + -4.7354388363E-05 4.1194303021E-03 -1.0944745330E-02 + -9.5646823585E-03 7.2882167713E-04 4.1338762171E-03 + 1.3271819485E-02 3.5231812194E-04 -3.7252704257E-03 + -2.5875510069E-03 -4.8632318925E-03 1.1260919734E-02 + 9.1638266128E-03 6.5598608095E-03 -1.1608860798E-02 + -2.5231112816E-02 7.8161224490E-03 -2.4460433282E-03 + 1.4105771372E-02 2.7390846427E-04 -8.8846222956E-03 + -1.6633139017E-03 -2.0228330303E-03 8.6257742035E-03 :LATVEC_SCALE: 1.5380423321E+01 1.5380423321E+01 1.5380423321E+01 :STRIO: - -1.0719244685E+00 -2.7511261741E-02 4.4021271924E-02 - -2.7511261741E-02 -6.8540155908E-01 -1.6540507576E-01 - 4.4021271924E-02 -1.6540507576E-01 -8.9705866134E-01 + -1.0719244685E+00 -2.7511261742E-02 4.4021271925E-02 + -2.7511261742E-02 -6.8540155908E-01 -1.6540507576E-01 + 4.4021271925E-02 -1.6540507576E-01 -8.9705866134E-01 :STRESS: -1.9448701209E+00 -4.2667027552E-01 1.5999581629E+00 - -4.2667027552E-01 1.3200245588E+00 4.5606494031E-02 - 1.5999581629E+00 4.5606494031E-02 -5.9177087848E-01 -:PRESIO: 8.8479489631E-01 -:PRES: 4.0553881351E-01 -:PRESIG: 9.1760790012E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1214031475E+03 1.2519456976E+00 -:TENST: -3.2410165744E+00 2.8164881827E-05 -:KENST: 5.1604427860E-03 5.7611699749E-06 -:FENST: -3.2461770172E+00 2.2446985771E-05 -:UENST: -3.2454254518E+00 3.0261202429E-05 -:TSENST: -7.5156531665E-04 7.8160984472E-06 -:AVGV: - 4.1167669957E-04 - 4.3234326841E-04 -:MAXV: - 5.9562371163E-04 - 8.0899187463E-04 + -4.2667027552E-01 1.3200245589E+00 4.5606494038E-02 + 1.5999581629E+00 4.5606494038E-02 -5.9177087843E-01 +:PRESIO: 8.8479489632E-01 +:PRES: 4.0553881347E-01 +:PRESIG: 9.1760790013E-01 :MIND: Al - Al: 4.8686661041E+00 Si - Si: 4.7247264426E+00 Al - Si: 4.7118496756E+00 :MDSTEP: 34 -:MDTM: 1.34 +:MDTM: 2.14 :TWIST: 0 :TEL: 1120 -:TIO: 1118.78429531181 +:TIO: 1118.78429532201 :TEN: -3.2410800935E+00 -:KEN: 5.1483914224E-03 -:KENIG: 5.3144685651E-03 +:KEN: 5.1483914225E-03 +:KENIG: 5.3144685652E-03 :FEN: -3.2462284849E+00 :UEN: -3.2454933492E+00 :TSEN: -7.3513565625E-04 -:NPT_NP_HAMIL: -2.6806707830E-05 +:NPT_NP_HAMIL: -2.6806707876E-05 :R: 3.5380844702E-01 4.4374464478E-01 2.5953140981E-01 3.9226334598E+00 1.5364031195E+01 4.1403999450E+00 @@ -494,112 +454,99 @@ Al - Si: 4.7118496756E+00 7.9137367697E+00 1.1809460914E+01 1.1758384301E+01 1.1670524420E+01 1.1566604182E+01 7.8830951653E+00 :V: - -9.2486245589E-05 4.8259727071E-04 2.9669759133E-04 - 1.6571966504E-04 -3.4645397456E-05 2.9831003530E-04 - 2.8434463227E-04 -2.1380120153E-04 -3.1776212983E-04 - -1.2900267302E-04 -4.4674063707E-05 -2.0772206842E-04 + -9.2486245587E-05 4.8259727071E-04 2.9669759133E-04 + 1.6571966505E-04 -3.4645397459E-05 2.9831003530E-04 + 2.8434463228E-04 -2.1380120153E-04 -3.1776212983E-04 + -1.2900267303E-04 -4.4674063710E-05 -2.0772206842E-04 1.8852937459E-04 2.5603808268E-04 -3.3743690502E-05 - -1.6649609275E-04 3.0786939749E-04 -3.4534597349E-05 + -1.6649609275E-04 3.0786939749E-04 -3.4534597351E-05 -4.4412852566E-04 -3.1820977470E-04 2.0773854239E-04 - 1.5691025060E-05 1.3731449163E-04 2.4564463048E-04 - 1.0953924145E-05 -2.6850261895E-04 1.3929848905E-05 - -1.5015131000E-04 2.2146974345E-05 -2.5974730222E-04 - 3.6930880621E-05 6.4692177739E-05 -2.2673400765E-04 + 1.5691025061E-05 1.3731449163E-04 2.4564463048E-04 + 1.0953924144E-05 -2.6850261895E-04 1.3929848906E-05 + -1.5015131000E-04 2.2146974347E-05 -2.5974730222E-04 + 3.6930880620E-05 6.4692177739E-05 -2.2673400765E-04 1.4249805821E-04 -2.5536357768E-04 3.0178070055E-04 3.6296270339E-04 4.2230766511E-05 2.6918238441E-04 - 4.6102945577E-04 2.2375169599E-04 -3.5183389499E-05 + 4.6102945577E-04 2.2375169598E-04 -3.5183389497E-05 -4.0226938963E-04 3.8138452590E-04 -1.9640101363E-04 - 3.9725042057E-07 -5.5641837864E-04 -1.9627013369E-05 + 3.9725041437E-07 -5.5641837864E-04 -1.9627013369E-05 1.8827678628E-04 1.0263048987E-04 1.1026363994E-04 -2.0218822543E-04 4.3610701091E-05 1.0899708140E-04 2.4051597809E-04 -2.9779502036E-04 -6.7652053180E-04 - -3.2974968817E-04 4.2584678917E-05 -2.0366332590E-04 + -3.2974968817E-04 4.2584678918E-05 -2.0366332590E-04 1.9957594648E-04 -1.4414279138E-04 1.0377275083E-04 - -3.0596986723E-04 6.0069091406E-05 1.0075024320E-04 - 2.5490512685E-04 2.2244437916E-04 -1.3148313510E-04 - -7.9753470514E-04 3.4791569425E-06 1.6557131921E-04 + -3.0596986723E-04 6.0069091405E-05 1.0075024320E-04 + 2.5490512685E-04 2.2244437917E-04 -1.3148313510E-04 + -7.9753470514E-04 3.4791569417E-06 1.6557131921E-04 2.0943828678E-04 -1.4806413329E-04 -4.6246083712E-04 -1.1108547025E-04 -1.9116494722E-04 4.6746454422E-04 - 4.3900392147E-04 -7.8407033339E-05 -1.1362565001E-05 - -2.2330611097E-04 1.4426619573E-04 2.7080351699E-04 - 8.0101587993E-05 4.4581300417E-05 -1.2746934829E-04 + 4.3900392147E-04 -7.8407033337E-05 -1.1362565001E-05 + -2.2330611098E-04 1.4426619573E-04 2.7080351699E-04 + 8.0101587991E-05 4.4581300417E-05 -1.2746934829E-04 -3.9840165112E-04 -3.4043348348E-04 -4.7389456035E-04 3.7987655782E-04 3.0369360796E-04 1.6648622084E-04 - 1.0319771060E-04 1.5133115600E-05 3.0277532849E-04 + 1.0319771060E-04 1.5133115601E-05 3.0277532849E-04 :F: - -4.3366934365E-04 -6.1939645028E-03 -1.5104090761E-03 - 1.0705590218E-02 -1.1810980699E-04 -7.0597454680E-03 - -2.2729584712E-02 8.3634507707E-03 -6.9523577082E-03 - 1.1277377212E-02 -1.1855576976E-03 1.1184033700E-02 - -2.2257699437E-03 -6.6117963818E-03 -5.2545610379E-04 - -3.3239762512E-03 2.1234507921E-04 -5.2204893745E-04 - 1.1440897491E-02 5.3200733361E-03 -1.9533324386E-03 - 1.5634875908E-03 1.9060212315E-03 8.2634487428E-04 - -2.5904970983E-02 -1.2297787931E-03 -1.0744362389E-02 - 1.6611510959E-02 -6.2382558554E-03 2.1618390470E-02 - 1.9603953978E-03 1.6272048860E-03 4.3461108114E-03 - 9.9348415672E-03 1.7258440491E-04 -4.3682515587E-03 - -7.7345552877E-03 1.0164745457E-03 1.4497981063E-04 - -5.1797600994E-03 -5.2735740399E-03 4.6001538151E-03 - 1.3527428234E-02 -7.8150261026E-03 -3.2052973645E-03 - 2.8364191534E-04 2.1136919332E-03 3.0612694704E-03 - 1.1896449033E-02 -8.9329977042E-04 -4.3095262923E-03 - -7.5026408938E-03 1.5713556844E-03 1.0276818274E-02 - 8.3770370680E-04 -5.0922505442E-03 -1.1895897064E-02 - -1.8569097854E-02 1.1627577088E-02 2.6917635489E-03 - 1.7681531458E-02 -2.8936113183E-03 2.3887930665E-03 - 1.7669792941E-03 1.4392461072E-03 1.4683893774E-02 - -5.8644717093E-05 -2.6960420750E-03 -1.3400435390E-02 - -1.2578723021E-02 -2.2858420463E-03 4.7309108054E-03 - -3.8305619954E-04 4.1268357089E-03 -1.0739077679E-02 - -9.4022610398E-03 9.6149461910E-04 3.5128007512E-03 - 1.3077572002E-02 6.6505267275E-05 -3.6458263304E-03 - -2.6693606220E-03 -5.0681563875E-03 1.1070520459E-02 - 9.1566496227E-03 6.7384038473E-03 -1.1418394954E-02 - -2.5156957220E-02 8.3242390241E-03 -2.2864253696E-03 - 1.3503665683E-02 1.9025993237E-04 -8.9738473224E-03 - -1.3726931970E-03 -2.1824981446E-03 8.3739078159E-03 + -4.3366934383E-04 -6.1939645027E-03 -1.5104090760E-03 + 1.0705590218E-02 -1.1810980709E-04 -7.0597454681E-03 + -2.2729584712E-02 8.3634507706E-03 -6.9523577082E-03 + 1.1277377212E-02 -1.1855576977E-03 1.1184033699E-02 + -2.2257699437E-03 -6.6117963818E-03 -5.2545610361E-04 + -3.3239762511E-03 2.1234507927E-04 -5.2204893761E-04 + 1.1440897491E-02 5.3200733362E-03 -1.9533324385E-03 + 1.5634875907E-03 1.9060212316E-03 8.2634487413E-04 + -2.5904970984E-02 -1.2297787932E-03 -1.0744362389E-02 + 1.6611510959E-02 -6.2382558555E-03 2.1618390470E-02 + 1.9603953979E-03 1.6272048860E-03 4.3461108114E-03 + 9.9348415671E-03 1.7258440486E-04 -4.3682515584E-03 + -7.7345552880E-03 1.0164745458E-03 1.4497981054E-04 + -5.1797600992E-03 -5.2735740398E-03 4.6001538152E-03 + 1.3527428234E-02 -7.8150261025E-03 -3.2052973647E-03 + 2.8364191525E-04 2.1136919332E-03 3.0612694704E-03 + 1.1896449033E-02 -8.9329977026E-04 -4.3095262926E-03 + -7.5026408937E-03 1.5713556847E-03 1.0276818274E-02 + 8.3770370714E-04 -5.0922505441E-03 -1.1895897064E-02 + -1.8569097854E-02 1.1627577088E-02 2.6917635492E-03 + 1.7681531458E-02 -2.8936113185E-03 2.3887930663E-03 + 1.7669792942E-03 1.4392461069E-03 1.4683893774E-02 + -5.8644716933E-05 -2.6960420751E-03 -1.3400435390E-02 + -1.2578723021E-02 -2.2858420463E-03 4.7309108057E-03 + -3.8305619973E-04 4.1268357089E-03 -1.0739077679E-02 + -9.4022610397E-03 9.6149461912E-04 3.5128007511E-03 + 1.3077572002E-02 6.6505267488E-05 -3.6458263303E-03 + -2.6693606222E-03 -5.0681563872E-03 1.1070520459E-02 + 9.1566496225E-03 6.7384038471E-03 -1.1418394953E-02 + -2.5156957220E-02 8.3242390240E-03 -2.2864253698E-03 + 1.3503665683E-02 1.9025993228E-04 -8.9738473223E-03 + -1.3726931971E-03 -2.1824981447E-03 8.3739078158E-03 :LATVEC_SCALE: 1.5399454402E+01 1.5399454402E+01 1.5399454402E+01 :STRIO: - -1.0739851500E+00 -2.9938366352E-02 4.7049322842E-02 - -2.9938366352E-02 -6.7483132666E-01 -1.6414951993E-01 - 4.7049322842E-02 -1.6414951993E-01 -8.9717025520E-01 + -1.0739851500E+00 -2.9938366353E-02 4.7049322843E-02 + -2.9938366353E-02 -6.7483132666E-01 -1.6414951993E-01 + 4.7049322843E-02 -1.6414951993E-01 -8.9717025520E-01 :STRESS: - -1.7788573121E+00 -4.4063412458E-01 1.6170148643E+00 - -4.4063412458E-01 1.3668675547E+00 4.7169547948E-02 - 1.6170148643E+00 4.7169547948E-02 -4.0020685413E-01 + -1.7788573122E+00 -4.4063412458E-01 1.6170148643E+00 + -4.4063412458E-01 1.3668675546E+00 4.7169547945E-02 + 1.6170148643E+00 4.7169547945E-02 -4.0020685421E-01 :PRESIO: 8.8199557730E-01 -:PRES: 2.7073220385E-01 -:PRESIG: 9.1339834638E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1207484345E+03 1.5689083996E+00 -:TENST: -3.2410324542E+00 3.6762031423E-05 -:KENST: 5.1574299451E-03 7.2197603966E-06 -:FENST: -3.2461898841E+00 2.9573215568E-05 -:UENST: -3.2454424262E+00 3.9385164409E-05 -:TSENST: -7.4745790155E-04 9.8199349613E-06 -:AVGV: - 4.0759954693E-04 - 4.3649164353E-04 -:MAXV: - 5.8808857886E-04 - 8.1454746466E-04 +:PRES: 2.7073220393E-01 +:PRESIG: 9.1339834639E-01 :MIND: Al - Al: 4.8697704605E+00 Si - Si: 4.7221805117E+00 Al - Si: 4.6965753645E+00 :MDSTEP: 35 -:MDTM: 1.51 +:MDTM: 2.91 :TWIST: 0 :TEL: 1120 -:TIO: 1119.41019153958 +:TIO: 1119.41019153804 :TEN: -3.2410996504E+00 :KEN: 5.1512716548E-03 :KENIG: 5.3174417082E-03 :FEN: -3.2462509221E+00 :UEN: -3.2455212804E+00 :TSEN: -7.2964171145E-04 -:NPT_NP_HAMIL: -2.5966761769E-05 +:NPT_NP_HAMIL: -2.5966761747E-05 :R: 3.5194847608E-01 4.5618086674E-01 2.6718939254E-01 3.9317346144E+00 1.5382202294E+01 4.1528357621E+00 @@ -610,7 +557,7 @@ Al - Si: 4.6965753645E+00 7.2524197717E+00 7.4020580109E+00 1.7843570065E-01 1.1577748073E+01 7.8272008511E+00 4.0802182715E+00 5.6725542482E-01 1.5180174085E+01 7.7722230931E+00 - 3.6356945274E+00 3.5444130797E-02 1.1235767139E+01 + 3.6356945274E+00 3.5444130798E-02 1.1235767139E+01 7.7287959529E+00 5.7445986462E-02 7.8093627098E+00 1.1646583053E+01 1.5186688758E+01 1.1838187288E+01 3.3818406771E-01 7.7342693528E+00 7.9432624057E+00 @@ -624,7 +571,7 @@ Al - Si: 4.6965753645E+00 3.6093674900E-01 1.1451659726E+01 3.9458113452E+00 3.5907006818E+00 1.1617354190E+01 5.0862467436E-01 7.9038496319E+00 1.1770679231E+01 3.8456943685E+00 - 1.0986910987E+01 1.1551950200E+01 9.6745501961E-02 + 1.0986910987E+01 1.1551950200E+01 9.6745501962E-02 1.6946649833E-01 3.7017922859E+00 1.1225416164E+01 3.8188890915E+00 3.6865668558E+00 8.0595901650E+00 8.0117392010E+00 3.7734672989E+00 1.1582413151E+01 @@ -634,116 +581,103 @@ Al - Si: 4.6965753645E+00 7.9331191947E+00 1.1831620430E+01 1.1776968987E+01 1.1687522599E+01 1.1581280712E+01 7.9004666142E+00 :V: - -9.2600480197E-05 4.7893315875E-04 2.9560234740E-04 - 1.7092590284E-04 -3.4665851799E-05 2.9441746658E-04 - 2.7257403748E-04 -2.0934712273E-04 -3.2090631056E-04 - -1.2317625318E-04 -4.5220948642E-05 -2.0185395698E-04 - 1.8719566546E-04 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9.0010167838E-04 2.8564379919E-03 3.2135051218E-03 + 1.2338178150E-02 -6.3781031744E-04 -4.6836135225E-03 + -8.0043333390E-03 1.7767600226E-03 9.9944145857E-03 + 1.0436052185E-03 -5.3526512263E-03 -1.1588407048E-02 + -1.8802764116E-02 1.1545322007E-02 3.1544891437E-03 + 1.6697795731E-02 -2.7534604991E-03 2.3414009332E-03 + 1.9924537509E-03 1.7236874808E-03 1.4547525629E-02 + -6.9976162210E-04 -2.9012781925E-03 -1.2666302509E-02 + -1.0707891324E-02 -3.5331298677E-03 4.6212144444E-03 + -1.0573414461E-03 4.1171828749E-03 -1.0311396426E-02 + -9.0730401280E-03 1.4847624834E-03 2.2817248038E-03 + 1.2619958304E-02 -5.3792700923E-04 -3.4900744551E-03 + -2.8320969060E-03 -5.4818739535E-03 1.0567918922E-02 + 9.1939783847E-03 7.0322199718E-03 -1.1076760871E-02 + -2.4889473015E-02 9.3181354190E-03 -1.8428462366E-03 + 1.2231434403E-02 -2.2240611119E-05 -9.2196472266E-03 + -7.9928339287E-04 -2.5023386405E-03 7.9097602319E-03 :LATVEC_SCALE: 1.5437614888E+01 1.5437614888E+01 1.5437614888E+01 :STRIO: - -1.0803372126E+00 -3.4567509850E-02 5.2400965782E-02 - -3.4567509850E-02 -6.5487151992E-01 -1.6157752846E-01 - 5.2400965782E-02 -1.6157752846E-01 -8.9865518263E-01 + -1.0803372126E+00 -3.4567509851E-02 5.2400965783E-02 + -3.4567509851E-02 -6.5487151992E-01 -1.6157752846E-01 + 5.2400965783E-02 -1.6157752846E-01 -8.9865518263E-01 :STRESS: - -1.4639498658E+00 -4.7039146114E-01 1.6436195739E+00 - -4.7039146114E-01 1.4622379458E+00 5.1608198714E-02 - 1.6436195739E+00 5.1608198714E-02 -6.3555247828E-02 + -1.4639498661E+00 -4.7039146114E-01 1.6436195738E+00 + -4.7039146114E-01 1.4622379455E+00 5.1608198715E-02 + 1.6436195738E+00 5.1608198715E-02 -6.3555248092E-02 :PRESIO: 8.7795463839E-01 -:PRES: 2.1755722607E-02 +:PRES: 2.1755722878E-02 :PRESIG: 9.0856314332E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1205932423E+03 1.3939155208E+00 -:TENST: -3.2410569420E+00 4.5971393663E-05 -:KENST: 5.1567157859E-03 6.4144828828E-06 -:FENST: -3.2462136578E+00 4.1817214440E-05 -:UENST: -3.2454727829E+00 5.4101025201E-05 -:TSENST: -7.4087493366E-04 1.2337077235E-05 -:AVGV: - 3.9982727071E-04 - 4.4497247887E-04 -:MAXV: - 5.7331773281E-04 - 8.2499507536E-04 :MIND: Al - Al: 4.8734394392E+00 Si - Si: 4.7164884790E+00 Al - Si: 4.6669362147E+00 :MDSTEP: 37 -:MDTM: 1.96 +:MDTM: 1.36 :TWIST: 0 :TEL: 1120 -:TIO: 1122.62810279133 +:TIO: 1122.628102788 :TEN: -3.2411242202E+00 :KEN: 5.1660797521E-03 :KENIG: 5.3327274861E-03 :FEN: -3.2462903000E+00 :UEN: -3.2455667944E+00 :TSEN: -7.2350553271E-04 -:NPT_NP_HAMIL: -2.3856571560E-05 +:NPT_NP_HAMIL: -2.3856571510E-05 :R: 3.4822080230E-01 4.8081943195E-01 2.8244545281E-01 3.9503339930E+00 1.5418544698E+01 4.1774389100E+00 @@ -890,7 +811,7 @@ Al - Si: 4.6669362147E+00 7.2490915188E+00 7.4049531818E+00 1.8902752286E-01 1.1607284409E+01 7.8534942630E+00 4.1025466457E+00 5.6757679178E-01 1.5204363470E+01 7.7914712224E+00 - 3.6383047246E+00 3.6221825218E-02 1.1252087315E+01 + 3.6383047246E+00 3.6221825219E-02 1.1252087315E+01 7.7498772594E+00 6.0902010891E-02 7.8177444634E+00 1.1683101459E+01 1.5211637841E+01 1.1882141627E+01 3.5648345857E-01 7.7555509813E+00 7.9762570829E+00 @@ -914,112 +835,99 @@ Al - Si: 4.6669362147E+00 7.9723416735E+00 1.1875945357E+01 1.1813814315E+01 1.1721488505E+01 1.1610553170E+01 7.9355018322E+00 :V: - -9.2511206745E-05 4.7122633964E-04 2.9310232730E-04 - 1.8099587354E-04 -3.4773812919E-05 2.8626473091E-04 - 2.4773483705E-04 -1.9933662949E-04 -3.2680243096E-04 - -1.1123941344E-04 -4.6213499478E-05 -1.8967461851E-04 - 1.8439690443E-04 2.4504835335E-04 -3.4479185225E-05 - -1.7063048912E-04 3.0658559098E-04 -3.5503568689E-05 - -4.2499937873E-04 -3.0883147167E-04 2.0348816184E-04 - 1.8243601696E-05 1.3972991090E-04 2.4632284141E-04 - -2.8359563913E-05 -2.6943732748E-04 -2.4952023736E-06 - -1.2417500218E-04 1.2133830176E-05 -2.2530405443E-04 - 3.9812705384E-05 6.7141585319E-05 -2.1891160643E-04 + -9.2511206743E-05 4.7122633964E-04 2.9310232730E-04 + 1.8099587354E-04 -3.4773812922E-05 2.8626473091E-04 + 2.4773483705E-04 -1.9933662950E-04 -3.2680243096E-04 + -1.1123941344E-04 -4.6213499482E-05 -1.8967461851E-04 + 1.8439690444E-04 2.4504835335E-04 -3.4479185225E-05 + -1.7063048912E-04 3.0658559099E-04 -3.5503568691E-05 + -4.2499937873E-04 -3.0883147168E-04 2.0348816184E-04 + 1.8243601697E-05 1.3972991090E-04 2.4632284141E-04 + -2.8359563914E-05 -2.6943732748E-04 -2.4952023727E-06 + -1.2417500218E-04 1.2133830178E-05 -2.2530405443E-04 + 3.9812705384E-05 6.7141585319E-05 -2.1891160644E-04 1.5743689305E-04 -2.5407664282E-04 2.9351414354E-04 - 3.4895181877E-04 4.3157339043E-05 2.6821862365E-04 - 4.5152991514E-04 2.1506266045E-04 -2.7685646781E-05 + 3.4895181877E-04 4.3157339044E-05 2.6821862365E-04 + 4.5152991514E-04 2.1506266045E-04 -2.7685646779E-05 -3.7968873371E-04 3.6777839771E-04 -2.0083084211E-04 - 1.2863394534E-06 -5.5028724565E-04 -1.4812056311E-05 + 1.2863394471E-06 -5.5028724565E-04 -1.4812056312E-05 2.0502985798E-04 1.0108328887E-04 1.0327388887E-04 - -2.1255605688E-04 4.5850239446E-05 1.2321608103E-04 - 2.4084034548E-04 -3.0408960555E-04 -6.9063045945E-04 + -2.1255605688E-04 4.5850239447E-05 1.2321608103E-04 + 2.4084034548E-04 -3.0408960556E-04 -6.9063045946E-04 -3.5541621420E-04 5.9196880878E-05 -1.9855904661E-04 2.2363636928E-04 -1.4762091366E-04 1.0675927334E-04 - -3.0193157380E-04 6.2102932926E-05 1.2149690900E-04 - 2.5325859770E-04 2.1743489116E-04 -1.4980691867E-04 - -8.1098634990E-04 -7.4985028412E-07 1.7163308955E-04 + -3.0193157380E-04 6.2102932925E-05 1.2149690901E-04 + 2.5325859770E-04 2.1743489117E-04 -1.4980691867E-04 + -8.1098634991E-04 -7.4985028508E-07 1.7163308956E-04 2.0749662577E-04 -1.4145447747E-04 -4.7572960199E-04 - -1.2399438485E-04 -1.8857736279E-04 4.6965653978E-04 - 4.5574438994E-04 -7.8410312073E-05 -1.6483214438E-05 + -1.2399438485E-04 -1.8857736279E-04 4.6965653979E-04 + 4.5574438994E-04 -7.8410312071E-05 -1.6483214438E-05 -2.2633456831E-04 1.3600458515E-04 2.8532811723E-04 - 9.3049006730E-05 5.4372310923E-05 -1.4321660031E-04 - -4.3296154951E-04 -3.2618962025E-04 -4.7486398615E-04 + 9.3049006729E-05 5.4372310923E-05 -1.4321660031E-04 + -4.3296154951E-04 -3.2618962024E-04 -4.7486398615E-04 3.9689695732E-04 3.0251664063E-04 1.5259671460E-04 - 1.0118273283E-04 1.1673818384E-05 3.1327085048E-04 + 1.0118273283E-04 1.1673818385E-05 3.1327085048E-04 :F: - 2.4265953165E-06 -6.0635817647E-03 -1.5968256362E-03 - 1.0352531931E-02 -3.0860213494E-04 -7.2820043488E-03 - -2.4910922910E-02 1.0263089642E-02 -6.7543915127E-03 - 1.1617751884E-02 -1.0645859508E-03 1.1723888412E-02 - -2.1314124639E-03 -6.4387785160E-03 -7.1112393551E-04 - -2.9551002760E-03 -4.0430276900E-04 -1.1797288042E-03 - 1.1361188054E-02 5.2653609644E-03 -2.7687552411E-03 - 2.0855406586E-03 2.1610821584E-03 1.8038742873E-03 - -2.6210427590E-02 -1.6728344425E-03 -1.1003217045E-02 + 2.4265952685E-06 -6.0635817645E-03 -1.5968256360E-03 + 1.0352531931E-02 -3.0860213491E-04 -7.2820043488E-03 + -2.4910922910E-02 1.0263089642E-02 -6.7543915129E-03 + 1.1617751884E-02 -1.0645859507E-03 1.1723888412E-02 + -2.1314124640E-03 -6.4387785162E-03 -7.1112393552E-04 + -2.9551002761E-03 -4.0430276908E-04 -1.1797288040E-03 + 1.1361188054E-02 5.2653609643E-03 -2.7687552412E-03 + 2.0855406586E-03 2.1610821582E-03 1.8038742872E-03 + -2.6210427590E-02 -1.6728344424E-03 -1.1003217045E-02 1.7110175453E-02 -7.2260528121E-03 2.2993292448E-02 - 2.1506936141E-03 2.1613532786E-03 4.9121581330E-03 - 1.1062940794E-02 4.6074486986E-05 -5.1157714103E-03 - -9.3144998680E-03 1.0898797732E-04 1.0228983275E-04 - -4.6134947763E-03 -4.7981585489E-03 5.3749076615E-03 - 1.4371051183E-02 -8.1419552762E-03 -4.0797867594E-03 - 1.2221278014E-03 3.2437005725E-03 3.2977903032E-03 - 1.2548742902E-02 -5.2272436882E-04 -4.8613717323E-03 - -8.2569861150E-03 1.8749003370E-03 9.8550337346E-03 - 1.1911616294E-03 -5.4571837476E-03 -1.1459439274E-02 + 2.1506936141E-03 2.1613532788E-03 4.9121581330E-03 + 1.1062940794E-02 4.6074487194E-05 -5.1157714102E-03 + -9.3144998679E-03 1.0898797721E-04 1.0228983278E-04 + -4.6134947763E-03 -4.7981585490E-03 5.3749076613E-03 + 1.4371051183E-02 -8.1419552764E-03 -4.0797867594E-03 + 1.2221278014E-03 3.2437005723E-03 3.2977903034E-03 + 1.2548742902E-02 -5.2272436891E-04 -4.8613717325E-03 + -8.2569861153E-03 1.8749003369E-03 9.8550337344E-03 + 1.1911616296E-03 -5.4571837475E-03 -1.1459439274E-02 -1.8892558923E-02 1.1466496020E-02 3.4135736448E-03 - 1.6151819227E-02 -2.6522425374E-03 2.2895108571E-03 - 2.0883272827E-03 1.8673276966E-03 1.4478363105E-02 - -9.9689663967E-04 -3.0006944294E-03 -1.2282986115E-02 - -9.7700637451E-03 -4.1697453449E-03 4.5900488019E-03 + 1.6151819227E-02 -2.6522425373E-03 2.2895108572E-03 + 2.0883272829E-03 1.8673276968E-03 1.4478363106E-02 + -9.9689663964E-04 -3.0006944293E-03 -1.2282986115E-02 + -9.7700637453E-03 -4.1697453449E-03 4.5900488021E-03 -1.3965344613E-03 4.0989909884E-03 -1.0094834452E-02 - -8.9097234831E-03 1.7749932932E-03 1.6749842726E-03 - 1.2361466844E-02 -8.5434438198E-04 -3.4165156159E-03 - -2.9139911603E-03 -5.6950880877E-03 1.0265704814E-02 - 9.2375240913E-03 7.1456851560E-03 -1.0931847385E-02 - -2.4693494680E-02 9.8031745064E-03 -1.5609618099E-03 - 1.1569024252E-02 -1.4920778131E-04 -9.3774775535E-03 - -5.1838710445E-04 -2.6611341836E-03 7.7016183223E-03 + -8.9097234829E-03 1.7749932933E-03 1.6749842727E-03 + 1.2361466844E-02 -8.5434438205E-04 -3.4165156160E-03 + -2.9139911605E-03 -5.6950880878E-03 1.0265704814E-02 + 9.2375240914E-03 7.1456851560E-03 -1.0931847386E-02 + -2.4693494680E-02 9.8031745064E-03 -1.5609618098E-03 + 1.1569024252E-02 -1.4920778117E-04 -9.3774775533E-03 + -5.1838710433E-04 -2.6611341835E-03 7.7016183222E-03 :LATVEC_SCALE: 1.5456688147E+01 1.5456688147E+01 1.5456688147E+01 :STRIO: - -1.0821717182E+00 -3.6664453489E-02 5.4634540024E-02 - -3.6664453489E-02 -6.4400332502E-01 -1.5987757579E-01 - 5.4634540024E-02 -1.5987757579E-01 -8.9799192185E-01 + -1.0821717182E+00 -3.6664453490E-02 5.4634540025E-02 + -3.6664453490E-02 -6.4400332503E-01 -1.5987757579E-01 + 5.4634540025E-02 -1.5987757579E-01 -8.9799192185E-01 :STRESS: - -1.3148437722E+00 -4.8597083035E-01 1.6532547062E+00 - -4.8597083035E-01 1.5093954840E+00 5.4460347750E-02 - 1.6532547062E+00 5.4460347750E-02 7.9933709151E-02 -:PRESIO: 8.7472232168E-01 -:PRES: -9.1495140299E-02 + -1.3148437723E+00 -4.8597083035E-01 1.6532547062E+00 + -4.8597083035E-01 1.5093954839E+00 5.4460347744E-02 + 1.6532547062E+00 5.4460347744E-02 7.9933709090E-02 +:PRESIO: 8.7472232169E-01 +:PRES: -9.1495140231E-02 :PRESIG: 9.0639278047E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1208839366E+03 1.4739227383E+00 -:TENST: -3.2410665532E+00 4.8638522320E-05 -:KENST: 5.1580534954E-03 6.7826579398E-06 -:FENST: -3.2462246067E+00 4.7097099543E-05 -:UENST: -3.2454862131E+00 5.9925111912E-05 -:TSENST: -7.3839359067E-04 1.2938411783E-05 -:AVGV: - 3.9569193830E-04 - 4.4878458792E-04 -:MAXV: - 5.6547105272E-04 - 8.2894953974E-04 :MIND: Al - Al: 4.8760008281E+00 Si - Si: 4.7133388344E+00 Al - Si: 4.6526111656E+00 :MDSTEP: 38 -:MDTM: 1.53 +:MDTM: 1.36 :TWIST: 0 :TEL: 1120 -:TIO: 1122.67612175204 +:TIO: 1122.67612176258 :TEN: -3.2411413328E+00 :KEN: 5.1663007245E-03 :KENIG: 5.3329555866E-03 :FEN: -3.2463076335E+00 :UEN: -3.2455848673E+00 :TSEN: -7.2276624241E-04 -:NPT_NP_HAMIL: -2.2559339983E-05 +:NPT_NP_HAMIL: -2.2559339958E-05 :R: 3.4635812044E-01 4.9300997497E-01 2.9003464462E-01 3.9598149603E+00 1.5436678758E+01 4.1895872572E+00 @@ -1031,7 +939,7 @@ Al - Si: 4.6526111656E+00 1.1622065401E+01 7.8666602335E+00 4.1137267332E+00 5.6724615842E-01 1.5216403182E+01 7.8008729140E+00 3.6399255463E+00 3.6476773391E-02 1.1260658364E+01 - 7.7604401437E+00 6.2667376438E-02 7.8220160321E+00 + 7.7604401437E+00 6.2667376437E-02 7.8220160321E+00 1.1701536310E+01 1.5224088527E+01 1.1903990688E+01 3.6545103461E-01 7.7661782060E+00 7.9927316896E+00 4.3506633586E+00 7.9871393496E+00 1.1564358768E+01 @@ -1054,112 +962,99 @@ Al - Si: 4.6526111656E+00 7.9921368211E+00 1.1898071928E+01 1.1832039554E+01 1.1738432619E+01 1.1625117438E+01 7.9531334726E+00 :V: - -9.2274567766E-05 4.6697695849E-04 2.9155318625E-04 - 1.8574302399E-04 -3.4840561407E-05 2.8187311600E-04 - 2.3457321522E-04 -1.9366661929E-04 -3.2936852999E-04 - -1.0511213935E-04 -4.6631427080E-05 -1.8329435514E-04 - 1.8285547328E-04 2.4118580055E-04 -3.4749168145E-05 - -1.7168281088E-04 3.0560202537E-04 -3.6006671927E-05 - -4.1820272451E-04 -3.0539688279E-04 2.0157753904E-04 - 1.9246287156E-05 1.4046144395E-04 2.4660343169E-04 - -4.1472296482E-05 -2.6959317874E-04 -8.0239140212E-06 - -1.1525189993E-04 8.4679569663E-06 -2.1316415879E-04 - 4.0793277332E-05 6.8057974220E-05 -2.1588351678E-04 + -9.2274567765E-05 4.6697695849E-04 2.9155318625E-04 + 1.8574302400E-04 -3.4840561410E-05 2.8187311600E-04 + 2.3457321523E-04 -1.9366661929E-04 -3.2936852999E-04 + -1.0511213935E-04 -4.6631427083E-05 -1.8329435514E-04 + 1.8285547329E-04 2.4118580056E-04 -3.4749168146E-05 + -1.7168281088E-04 3.0560202537E-04 -3.6006671929E-05 + -4.1820272452E-04 -3.0539688279E-04 2.0157753904E-04 + 1.9246287157E-05 1.4046144395E-04 2.4660343169E-04 + -4.1472296484E-05 -2.6959317875E-04 -8.0239140204E-06 + -1.1525189993E-04 8.4679569684E-06 -2.1316415879E-04 + 4.0793277333E-05 6.8057974220E-05 -2.1588351678E-04 1.6260135959E-04 -2.5340690284E-04 2.9019378307E-04 3.4337825351E-04 4.3102339556E-05 2.6758752903E-04 - 4.4806010871E-04 2.1210171180E-04 -2.4911398582E-05 - -3.7149330158E-04 3.6274676058E-04 -2.0237207399E-04 - 1.8978455403E-06 -5.4725518772E-04 -1.3115441925E-05 + 4.4806010871E-04 2.1210171180E-04 -2.4911398581E-05 + -3.7149330159E-04 3.6274676059E-04 -2.0237207399E-04 + 1.8978455340E-06 -5.4725518772E-04 -1.3115441926E-05 2.1057261097E-04 1.0057343669E-04 1.0066169892E-04 - -2.1600555539E-04 4.6639655786E-05 1.2766522557E-04 - 2.4080312552E-04 -3.0595309696E-04 -6.9441104409E-04 - -3.6364208354E-04 6.4587719266E-05 -1.9640406510E-04 - 2.3087305282E-04 -1.4852701929E-04 1.0759406237E-04 - -3.0015399408E-04 6.2847330478E-05 1.2818477156E-04 - 2.5213234075E-04 2.1543140979E-04 -1.5536176666E-04 - -8.1364422406E-04 -2.7630790715E-06 1.7341458495E-04 + -2.1600555539E-04 4.6639655787E-05 1.2766522557E-04 + 2.4080312552E-04 -3.0595309697E-04 -6.9441104410E-04 + -3.6364208354E-04 6.4587719267E-05 -1.9640406510E-04 + 2.3087305283E-04 -1.4852701929E-04 1.0759406237E-04 + -3.0015399407E-04 6.2847330478E-05 1.2818477157E-04 + 2.5213234075E-04 2.1543140980E-04 -1.5536176666E-04 + -8.1364422407E-04 -2.7630790725E-06 1.7341458495E-04 2.0629368652E-04 -1.3911356746E-04 -4.7939757606E-04 -1.2798470324E-04 -1.8723966843E-04 4.6927085857E-04 - 4.6055863003E-04 -7.8623661039E-05 -1.8092387985E-05 - -2.2716686379E-04 1.3290618869E-04 2.8956319384E-04 - 9.7276491604E-05 5.7687283377E-05 -1.4813524641E-04 + 4.6055863003E-04 -7.8623661038E-05 -1.8092387985E-05 + -2.2716686380E-04 1.3290618869E-04 2.8956319384E-04 + 9.7276491602E-05 5.7687283377E-05 -1.4813524641E-04 -4.4379353682E-04 -3.2062191087E-04 -4.7440994897E-04 - 4.0147798135E-04 3.0167470156E-04 1.4767648557E-04 - 1.0067472369E-04 1.0358049660E-05 3.1619565877E-04 + 4.0147798136E-04 3.0167470156E-04 1.4767648557E-04 + 1.0067472368E-04 1.0358049661E-05 3.1619565877E-04 :F: - 1.2167525138E-04 -5.9698580615E-03 -1.6230496274E-03 - 1.0199597851E-02 -3.6716232464E-04 -7.3439507271E-03 - -2.5611254179E-02 1.0935345636E-02 -6.6560297343E-03 + 1.2167525130E-04 -5.9698580615E-03 -1.6230496273E-03 + 1.0199597851E-02 -3.6716232467E-04 -7.3439507271E-03 + -2.5611254179E-02 1.0935345636E-02 -6.6560297341E-03 1.1669009301E-02 -1.0180119158E-03 1.1867969297E-02 - -2.0694627828E-03 -6.3691587138E-03 -7.8381864365E-04 - -2.7922779946E-03 -6.6212753546E-04 -1.3999609532E-03 + -2.0694627827E-03 -6.3691587139E-03 -7.8381864355E-04 + -2.7922779947E-03 -6.6212753550E-04 -1.3999609534E-03 1.1318504408E-02 5.2105505994E-03 -3.0307475530E-03 - 2.2602855178E-03 2.2460460046E-03 2.1401689571E-03 + 2.2602855179E-03 2.2460460047E-03 2.1401689573E-03 -2.6228268547E-02 -1.8017990577E-03 -1.1029174052E-02 - 1.7220764418E-02 -7.5269879586E-03 2.3385221726E-02 - 2.2413202164E-03 2.3321607127E-03 5.0817180075E-03 - 1.1441948584E-02 1.4216403778E-05 -5.3470767346E-03 - -9.8508750338E-03 -2.5531292871E-04 1.0342852275E-04 - -4.4384564127E-03 -4.6126421747E-03 5.5914693075E-03 - 1.4593835981E-02 -8.2100440033E-03 -4.3757854328E-03 - 1.5533830770E-03 3.6378842236E-03 3.3876192707E-03 - 1.2756835102E-02 -4.1680260592E-04 -5.0310558177E-03 - -8.5108979874E-03 1.9701703584E-03 9.7196449014E-03 - 1.3647591277E-03 -5.5425641733E-03 -1.1349398317E-02 - -1.8964727341E-02 1.1363445118E-02 3.6874920529E-03 - 1.5572469927E-02 -2.5296367179E-03 2.2181305819E-03 - 2.1715146411E-03 2.0119869409E-03 1.4412458126E-02 - -1.2785568338E-03 -3.0968461592E-03 -1.1888970037E-02 - -8.8365425280E-03 -4.8110095829E-03 4.5744031088E-03 - -1.7377808774E-03 4.0712155059E-03 -9.8791437089E-03 - -8.7492365251E-03 2.0834503836E-03 1.0762385342E-03 - 1.2086928363E-02 -1.1790472748E-03 -3.3479134655E-03 - -2.9977750140E-03 -5.9157034221E-03 9.9365271247E-03 - 9.2966370039E-03 7.2356822498E-03 -1.0808028240E-02 + 1.7220764418E-02 -7.5269879586E-03 2.3385221725E-02 + 2.2413202163E-03 2.3321607128E-03 5.0817180074E-03 + 1.1441948584E-02 1.4216403685E-05 -5.3470767344E-03 + -9.8508750339E-03 -2.5531292865E-04 1.0342852265E-04 + -4.4384564128E-03 -4.6126421746E-03 5.5914693076E-03 + 1.4593835981E-02 -8.2100440033E-03 -4.3757854329E-03 + 1.5533830769E-03 3.6378842237E-03 3.3876192706E-03 + 1.2756835102E-02 -4.1680260600E-04 -5.0310558179E-03 + -8.5108979875E-03 1.9701703587E-03 9.7196449015E-03 + 1.3647591279E-03 -5.5425641735E-03 -1.1349398317E-02 + -1.8964727341E-02 1.1363445118E-02 3.6874920527E-03 + 1.5572469927E-02 -2.5296367180E-03 2.2181305818E-03 + 2.1715146413E-03 2.0119869408E-03 1.4412458126E-02 + -1.2785568337E-03 -3.0968461590E-03 -1.1888970037E-02 + -8.8365425282E-03 -4.8110095828E-03 4.5744031090E-03 + -1.7377808774E-03 4.0712155060E-03 -9.8791437088E-03 + -8.7492365250E-03 2.0834503835E-03 1.0762385343E-03 + 1.2086928363E-02 -1.1790472747E-03 -3.3479134655E-03 + -2.9977750141E-03 -5.9157034220E-03 9.9365271246E-03 + 9.2966370037E-03 7.2356822498E-03 -1.0808028240E-02 -2.4454894339E-02 1.0278882976E-02 -1.2411448854E-03 - 1.0894775014E-02 -2.8774691563E-04 -9.5592682795E-03 - -2.4323738563E-04 -2.8185755873E-03 7.5120266909E-03 + 1.0894775014E-02 -2.8774691561E-04 -9.5592682794E-03 + -2.4323738562E-04 -2.8185755876E-03 7.5120266909E-03 :LATVEC_SCALE: 1.5475734526E+01 1.5475734526E+01 1.5475734526E+01 :STRIO: - -1.0827582365E+00 -3.8578756850E-02 5.6571621247E-02 - -3.8578756850E-02 -6.3238712115E-01 -1.5784792332E-01 - 5.6571621247E-02 -1.5784792332E-01 -8.9611599955E-01 + -1.0827582365E+00 -3.8578756851E-02 5.6571621248E-02 + -3.8578756851E-02 -6.3238712116E-01 -1.5784792332E-01 + 5.6571621248E-02 -1.5784792332E-01 -8.9611599957E-01 :STRESS: - -1.1707345041E+00 -5.0187434152E-01 1.6605532588E+00 - -5.0187434152E-01 1.5555869977E+00 5.7617894222E-02 - 1.6605532588E+00 5.7617894222E-02 2.0655632287E-01 -:PRESIO: 8.7042045239E-01 -:PRES: -1.9713627214E-01 + -1.1707345042E+00 -5.0187434153E-01 1.6605532588E+00 + -5.0187434153E-01 1.5555869976E+00 5.7617894219E-02 + 1.6605532588E+00 5.7617894219E-02 2.0655632288E-01 +:PRESIO: 8.7042045241E-01 +:PRES: -1.9713627212E-01 :PRESIG: 9.0308896258E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1211079598E+03 1.5007320790E+00 -:TENST: -3.2410759006E+00 5.1784345924E-05 -:KENST: 5.1590843990E-03 6.9060284423E-06 -:FENST: -3.2462349850E+00 5.1911881679E-05 -:UENST: -3.2454985449E+00 6.4858686783E-05 -:TSENST: -7.3644017214E-04 1.3160094786E-05 -:AVGV: - 3.9134243599E-04 - 4.5222578569E-04 -:MAXV: - 5.5819829454E-04 - 8.3192378030E-04 :MIND: Al - Al: 4.8790502908E+00 Si - Si: 4.7099948443E+00 Al - Si: 4.6386596917E+00 :MDSTEP: 39 -:MDTM: 1.34 +:MDTM: 1.38 :TWIST: 0 :TEL: 1120 -:TIO: 1121.33023280143 +:TIO: 1121.33023281942 :TEN: -3.2411635607E+00 -:KEN: 5.1601072490E-03 -:KENIG: 5.3265623215E-03 +:KEN: 5.1601072491E-03 +:KENIG: 5.3265623216E-03 :FEN: -3.2463236679E+00 :UEN: -3.2456002029E+00 :TSEN: -7.2346504566E-04 -:NPT_NP_HAMIL: -2.1263574061E-05 +:NPT_NP_HAMIL: -2.1263574064E-05 :R: 3.4449909799E-01 5.0510855194E-01 2.9759275758E-01 3.9694054455E+00 1.5454764344E+01 4.2016219978E+00 @@ -1170,7 +1065,7 @@ Al - Si: 4.6386596917E+00 7.2463179496E+00 7.4080865058E+00 1.9946101208E-01 1.1636840035E+01 7.8798264960E+00 4.1249131248E+00 5.6658761544E-01 1.5228385155E+01 7.8101143127E+00 - 3.6417548128E+00 3.6637291386E-02 1.1269495960E+01 + 3.6417548128E+00 3.6637291387E-02 1.1269495960E+01 7.7710069743E+00 6.4459370766E-02 7.8263356167E+00 1.1720074382E+01 1.5236503586E+01 1.1925728277E+01 3.7428275193E-01 7.7767780909E+00 8.0091751116E+00 @@ -1194,112 +1089,99 @@ Al - Si: 4.6386596917E+00 8.0120256823E+00 1.1920150000E+01 1.1850110467E+01 1.1755336097E+01 1.1639613576E+01 7.9708212525E+00 :V: - -9.1967321063E-05 4.6272906961E-04 2.8995941108E-04 - 1.9037792975E-04 -3.4932335278E-05 2.7742765985E-04 + -9.1967321062E-05 4.6272906961E-04 2.8995941108E-04 + 1.9037792976E-04 -3.4932335280E-05 2.7742765985E-04 2.2106581436E-04 -1.8764996657E-04 -3.3183812383E-04 - -9.8962596432E-05 -4.7019124664E-05 -1.7683626964E-04 + -9.8962596435E-05 -4.7019124668E-05 -1.7683626964E-04 1.8132700003E-04 2.3733913540E-04 -3.5050755047E-05 - -1.7262948211E-04 3.0445411303E-04 -3.6614812321E-05 - -4.1139463404E-04 -3.0196175666E-04 1.9951563816E-04 - 2.0331843576E-05 1.4121662260E-04 2.4702233285E-04 - -5.4553977708E-05 -2.6978058570E-04 -1.3549960335E-05 - -1.0628290407E-04 4.6594613975E-06 -2.0083349170E-04 + -1.7262948211E-04 3.0445411303E-04 -3.6614812323E-05 + -4.1139463405E-04 -3.0196175666E-04 1.9951563815E-04 + 2.0331843577E-05 1.4121662260E-04 2.4702233285E-04 + -5.4553977709E-05 -2.6978058570E-04 -1.3549960334E-05 + -1.0628290408E-04 4.6594613995E-06 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+ -2.6955891116E-02 1.2318178600E-02 -6.4153264970E-03 + 1.1671173366E-02 -9.1932888410E-04 1.2094996369E-02 + -1.8937428066E-03 -6.2170026282E-03 -9.4214405237E-04 + -2.4116856329E-03 -1.2569517383E-03 -1.8380568562E-03 + 1.1216397190E-02 5.0411974245E-03 -3.5298036971E-03 + 2.6080860675E-03 2.4247859774E-03 2.8183351095E-03 + -2.6135943331E-02 -2.0230235350E-03 -1.0988839542E-02 + 1.7352880886E-02 -8.0732404294E-03 2.4062723883E-02 + 2.4733336264E-03 2.6649837440E-03 5.3995693786E-03 + 1.2201228445E-02 -2.8943701688E-05 -5.7768263138E-03 + -1.0930655649E-02 -1.0762587971E-03 1.3647180729E-04 + -4.1243572662E-03 -4.2133098901E-03 5.9480402611E-03 + 1.4949302580E-02 -8.2772005088E-03 -4.9709378267E-03 + 2.2444019780E-03 4.4407459013E-03 3.5867668522E-03 + 1.3180658943E-02 -2.3076304241E-04 -5.3411943071E-03 + -9.0242379830E-03 2.1538225441E-03 9.4688617824E-03 + 1.7714941729E-03 -5.6504449910E-03 -1.1187728240E-02 + -1.9055932349E-02 1.1086158168E-02 4.2637285827E-03 + 1.4321179579E-02 -2.2175203066E-03 2.0145759086E-03 + 2.2965508448E-03 2.3038207338E-03 1.4300740895E-02 + -1.7981205980E-03 -3.2769947887E-03 -1.1067640234E-02 + -6.9965899687E-03 -6.0972175353E-03 4.5844952309E-03 + -2.4306650855E-03 3.9842462578E-03 -9.4537357532E-03 + -8.4387398559E-03 2.7517548692E-03 -9.2802546544E-05 + 1.1500195762E-02 -1.8492998530E-03 -3.2319857695E-03 + -3.1736358491E-03 -6.3923084637E-03 9.2164929837E-03 + 9.4573455299E-03 7.3435671839E-03 -1.0630753066E-02 + -2.3844479801E-02 1.1199802346E-02 -4.9954911495E-04 + 9.5273925255E-03 -5.9570706092E-04 -9.9946636469E-03 + 2.8071384341E-04 -3.1269977990E-03 7.1946811865E-03 :LATVEC_SCALE: 1.5513664511E+01 1.5513664511E+01 1.5513664511E+01 :STRIO: - -1.0848689885E+00 -4.1963928120E-02 5.9879151435E-02 - -4.1963928120E-02 -6.0974202060E-01 -1.5347261018E-01 - 5.9879151435E-02 -1.5347261018E-01 -8.9265709315E-01 + -1.0848689885E+00 -4.1963928121E-02 5.9879151436E-02 + -4.1963928121E-02 -6.0974202060E-01 -1.5347261018E-01 + 5.9879151436E-02 -1.5347261018E-01 -8.9265709315E-01 :STRESS: - -8.9649559024E-01 -5.3415135859E-01 1.6687139584E+00 - -5.3415135859E-01 1.6425263301E+00 6.4351991650E-02 - 1.6687139584E+00 6.4351991650E-02 4.0943180264E-01 + -8.9649559003E-01 -5.3415135859E-01 1.6687139585E+00 + -5.3415135859E-01 1.6425263303E+00 6.4351991651E-02 + 1.6687139585E+00 6.4351991651E-02 4.0943180285E-01 :PRESIO: 8.6242270075E-01 -:PRES: -3.8515418082E-01 -:PRESIG: 8.9415509460E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1209957082E+03 1.4053267158E+00 -:TENST: -3.2410956363E+00 6.1053721670E-05 -:KENST: 5.1585678428E-03 6.4669946130E-06 -:FENST: -3.2462542041E+00 6.0368501126E-05 -:UENST: -3.2455201579E+00 7.2401857939E-05 -:TSENST: -7.3404617006E-04 1.2715247200E-05 -:AVGV: - 3.8288048065E-04 - 4.5894985142E-04 -:MAXV: - 5.4963618594E-04 - 8.3675169105E-04 +:PRES: -3.8515418103E-01 +:PRESIG: 8.9415509461E-01 :MIND: Al - Al: 4.8866079902E+00 Si - Si: 4.7027312916E+00 diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout index 456a3aec..82534768 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 20:07:44 2023 * +* Start time: Mon Jun 24 20:02:38 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -111,6 +111,7 @@ Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 2 : 16 Estimated total memory usage : 548.33 MB Estimated memory per processor : 5.71 MB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -124,26 +125,26 @@ Mesh spacing : 0.306481 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2329884583E+00 1.303E-01 0.560 -2 -3.2420456033E+00 4.122E-02 0.171 -3 -3.2448528248E+00 2.104E-02 0.139 -4 -3.2456714996E+00 1.082E-02 0.142 -5 -3.2459560392E+00 4.893E-03 0.135 -6 -3.2460620616E+00 3.271E-03 0.140 -7 -3.2460991264E+00 1.637E-03 0.133 -8 -3.2461119762E+00 5.210E-04 0.139 -9 -3.2461164649E+00 5.307E-04 0.133 -10 -3.2461178716E+00 1.518E-04 0.131 +1 -3.2329884583E+00 1.303E-01 0.602 +2 -3.2420456033E+00 4.122E-02 0.139 +3 -3.2448528248E+00 2.104E-02 0.140 +4 -3.2456714996E+00 1.082E-02 0.141 +5 -3.2459560392E+00 4.893E-03 0.138 +6 -3.2460620616E+00 3.271E-03 0.139 +7 -3.2460991264E+00 1.637E-03 0.136 +8 -3.2461119762E+00 5.210E-04 0.135 +9 -3.2461164649E+00 5.307E-04 0.141 +10 -3.2461178716E+00 1.518E-04 0.132 11 -3.2461183330E+00 5.676E-05 0.131 -12 -3.2461184828E+00 8.971E-05 0.134 -13 -3.2461185286E+00 2.170E-05 0.131 -14 -3.2461185436E+00 2.081E-05 0.131 -15 -3.2461185491E+00 5.810E-06 0.154 -16 -3.2461185510E+00 9.885E-06 0.134 -17 -3.2461185511E+00 2.463E-06 0.125 -18 -3.2461185514E+00 8.270E-07 0.124 -19 -3.2461185516E+00 2.430E-06 0.130 -20 -3.2461185516E+00 2.941E-07 0.121 +12 -3.2461184828E+00 8.971E-05 0.135 +13 -3.2461185286E+00 2.170E-05 0.134 +14 -3.2461185436E+00 2.081E-05 0.174 +15 -3.2461185491E+00 5.810E-06 0.141 +16 -3.2461185510E+00 9.885E-06 0.132 +17 -3.2461185511E+00 2.463E-06 0.134 +18 -3.2461185514E+00 8.270E-07 0.147 +19 -3.2461185516E+00 2.430E-06 0.129 +20 -3.2461185516E+00 2.941E-07 0.136 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -156,16 +157,16 @@ Self and correction energy : -1.6501175676E+02 (Ha) -Entropy*kb*T : -2.4745101330E-02 (Ha) Fermi level : 1.9816330908E-01 (Ha) RMS force : 1.3263430648E-02 (Ha/Bohr) -Maximum force : 2.6870513143E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 8.4126053964E-01 (GPa) +Maximum force : 2.6870513145E-02 (Ha/Bohr) +Time for force calculation : 0.054 (sec) +Pressure : 8.4126053965E-01 (GPa) Maximum stress : 2.4739868637E+00 (GPa) -Time for stress calculation : 0.099 (sec) -MD step time : 3.376 (sec) +Time for stress calculation : 0.098 (sec) +MD step time : 3.514 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3426707392452 15.3426707392452 15.3426707392452 +LATVEC_SCALE: 15.3426707392451 15.3426707392451 15.3426707392451 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -175,16 +176,16 @@ Mesh spacing : 0.306853 (Bohr) Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462196308E+00 1.451E-02 0.150 -2 -3.2461528473E+00 5.005E-03 0.136 -3 -3.2461498165E+00 1.790E-03 0.133 -4 -3.2461493149E+00 8.217E-04 0.134 -5 -3.2461491748E+00 1.014E-04 0.128 -6 -3.2461491734E+00 2.620E-05 0.130 -7 -3.2461491718E+00 8.740E-06 0.127 +1 -3.2462196308E+00 1.451E-02 0.146 +2 -3.2461528473E+00 5.005E-03 0.137 +3 -3.2461498165E+00 1.790E-03 0.139 +4 -3.2461493149E+00 8.217E-04 0.137 +5 -3.2461491748E+00 1.014E-04 0.135 +6 -3.2461491734E+00 2.620E-05 0.132 +7 -3.2461491718E+00 8.740E-06 0.129 8 -3.2461491736E+00 3.340E-06 0.127 -9 -3.2461491726E+00 1.045E-06 0.140 -10 -3.2461491729E+00 3.450E-07 0.122 +9 -3.2461491726E+00 1.045E-06 0.129 +10 -3.2461491729E+00 3.450E-07 0.125 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -192,17 +193,17 @@ Total number of SCF: 10 Free energy per atom : -3.2461491729E+00 (Ha/atom) Total free energy : -1.0387677353E+02 (Ha) Band structure energy : 4.3352919496E+00 (Ha) -Exchange correlation energy : -4.1721791268E+01 (Ha) +Exchange correlation energy : -4.1721791269E+01 (Ha) Self and correction energy : -1.6501175039E+02 (Ha) -Entropy*kb*T : -2.4364568277E-02 (Ha) Fermi level : 1.9705647038E-01 (Ha) RMS force : 1.3319639156E-02 (Ha/Bohr) -Maximum force : 2.7238362919E-02 (Ha/Bohr) +Maximum force : 2.7238362918E-02 (Ha/Bohr) Time for force calculation : 0.051 (sec) -Pressure : 6.9170912384E-01 (GPa) -Maximum stress : 2.2928032063E+00 (GPa) -Time for stress calculation : 0.085 (sec) -MD step time : 1.505 (sec) +Pressure : 6.9170912408E-01 (GPa) +Maximum stress : 2.2928032066E+00 (GPa) +Time for stress calculation : 0.086 (sec) +MD step time : 1.528 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -216,16 +217,16 @@ Mesh spacing : 0.30723 (Bohr) Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462485229E+00 1.455E-02 0.143 -2 -3.2461812183E+00 4.940E-03 0.169 +1 -3.2462485229E+00 1.455E-02 0.153 +2 -3.2461812183E+00 4.940E-03 0.136 3 -3.2461783114E+00 1.712E-03 0.138 -4 -3.2461778766E+00 8.167E-04 0.135 -5 -3.2461777383E+00 1.026E-04 0.133 -6 -3.2461777369E+00 2.691E-05 0.133 +4 -3.2461778766E+00 8.167E-04 0.137 +5 -3.2461777383E+00 1.026E-04 0.136 +6 -3.2461777369E+00 2.691E-05 0.130 7 -3.2461777352E+00 8.745E-06 0.129 -8 -3.2461777371E+00 3.296E-06 0.133 -9 -3.2461777356E+00 1.026E-06 0.117 -10 -3.2461777363E+00 3.613E-07 0.127 +8 -3.2461777371E+00 3.296E-06 0.128 +9 -3.2461777356E+00 1.026E-06 0.148 +10 -3.2461777363E+00 3.613E-07 0.133 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -238,12 +239,12 @@ Self and correction energy : -1.6501174359E+02 (Ha) -Entropy*kb*T : -2.4033079465E-02 (Ha) Fermi level : 1.9593673444E-01 (Ha) RMS force : 1.3368215470E-02 (Ha/Bohr) -Maximum force : 2.7562288853E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 5.4617759461E-01 (GPa) +Maximum force : 2.7562288854E-02 (Ha/Bohr) +Time for force calculation : 0.051 (sec) +Pressure : 5.4617759462E-01 (GPa) Maximum stress : 2.1163149961E+00 (GPa) -Time for stress calculation : 0.088 (sec) -MD step time : 1.533 (sec) +Time for stress calculation : 0.086 (sec) +MD step time : 1.563 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -257,15 +258,15 @@ Mesh spacing : 0.307608 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462026628E+00 1.088E-03 0.136 -2 -3.2462040963E+00 2.184E-04 0.133 -3 -3.2462041375E+00 8.900E-05 0.136 -4 -3.2462041413E+00 3.472E-05 0.128 -5 -3.2462041420E+00 1.699E-05 0.133 -6 -3.2462041421E+00 7.393E-06 0.134 -7 -3.2462041423E+00 2.768E-06 0.155 -8 -3.2462041424E+00 6.776E-07 0.133 -9 -3.2462041423E+00 3.087E-07 0.131 +1 -3.2462026628E+00 1.088E-03 0.140 +2 -3.2462040963E+00 2.184E-04 0.130 +3 -3.2462041375E+00 8.900E-05 0.220 +4 -3.2462041413E+00 3.472E-05 0.130 +5 -3.2462041420E+00 1.699E-05 0.134 +6 -3.2462041421E+00 7.393E-06 0.136 +7 -3.2462041423E+00 2.768E-06 0.127 +8 -3.2462041424E+00 6.776E-07 0.127 +9 -3.2462041423E+00 3.087E-07 0.125 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -279,11 +280,11 @@ Self and correction energy : -1.6501173641E+02 (Ha) Fermi level : 1.9480589222E-01 (Ha) RMS force : 1.3410238063E-02 (Ha/Bohr) Maximum force : 2.7840558457E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 4.0553881351E-01 (GPa) +Time for force calculation : 0.052 (sec) +Pressure : 4.0553881347E-01 (GPa) Maximum stress : 1.9448701209E+00 (GPa) -Time for stress calculation : 0.085 (sec) -MD step time : 1.393 (sec) +Time for stress calculation : 0.086 (sec) +MD step time : 1.466 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -297,15 +298,15 @@ Mesh spacing : 0.307989 (Bohr) Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462258306E+00 1.863E-03 0.132 -2 -3.2462284370E+00 2.306E-04 0.138 -3 -3.2462284814E+00 1.002E-04 0.132 -4 -3.2462284842E+00 3.927E-05 0.129 -5 -3.2462284847E+00 2.156E-05 0.127 -6 -3.2462284847E+00 6.097E-06 0.128 -7 -3.2462284850E+00 2.768E-06 0.131 -8 -3.2462284850E+00 9.505E-07 0.127 -9 -3.2462284849E+00 2.650E-07 0.128 +1 -3.2462258306E+00 1.863E-03 0.143 +2 -3.2462284370E+00 2.306E-04 0.134 +3 -3.2462284814E+00 1.002E-04 0.131 +4 -3.2462284842E+00 3.927E-05 0.133 +5 -3.2462284847E+00 2.156E-05 0.103 +6 -3.2462284847E+00 6.097E-06 0.122 +7 -3.2462284850E+00 2.768E-06 0.129 +8 -3.2462284850E+00 9.505E-07 0.123 +9 -3.2462284849E+00 2.650E-07 0.130 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -319,15 +320,15 @@ Self and correction energy : -1.6501172928E+02 (Ha) Fermi level : 1.9366613286E-01 (Ha) RMS force : 1.3446800739E-02 (Ha/Bohr) Maximum force : 2.8071715314E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 2.7073220385E-01 (GPa) -Maximum stress : 1.7788573121E+00 (GPa) -Time for stress calculation : 0.086 (sec) -MD step time : 1.344 (sec) +Time for force calculation : 0.052 (sec) +Pressure : 2.7073220393E-01 (GPa) +Maximum stress : 1.7788573122E+00 (GPa) +Time for stress calculation : 0.089 (sec) +MD step time : 2.159 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4185297446258 15.4185297446258 15.4185297446258 +LATVEC_SCALE: 15.4185297446259 15.4185297446259 15.4185297446259 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -337,15 +338,15 @@ Mesh spacing : 0.308371 (Bohr) Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462482756E+00 1.856E-03 0.285 -2 -3.2462508729E+00 2.274E-04 0.140 -3 -3.2462509170E+00 9.549E-05 0.136 -4 -3.2462509211E+00 3.530E-05 0.131 -5 -3.2462509215E+00 1.733E-05 0.127 -6 -3.2462509216E+00 6.930E-06 0.124 -7 -3.2462509220E+00 2.700E-06 0.130 -8 -3.2462509219E+00 7.427E-07 0.125 -9 -3.2462509221E+00 2.940E-07 0.127 +1 -3.2462482756E+00 1.856E-03 0.143 +2 -3.2462508729E+00 2.274E-04 0.131 +3 -3.2462509170E+00 9.549E-05 0.102 +4 -3.2462509211E+00 3.530E-05 0.122 +5 -3.2462509215E+00 1.733E-05 0.126 +6 -3.2462509216E+00 6.930E-06 0.125 +7 -3.2462509220E+00 2.700E-06 0.123 +8 -3.2462509219E+00 7.427E-07 0.123 +9 -3.2462509221E+00 2.940E-07 0.124 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -359,15 +360,15 @@ Self and correction energy : -1.6501172237E+02 (Ha) Fermi level : 1.9251972028E-01 (Ha) RMS force : 1.3479249429E-02 (Ha/Bohr) Maximum force : 2.8538599095E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 1.4259414088E-01 (GPa) -Maximum stress : 1.6315602026E+00 (GPa) -Time for stress calculation : 0.085 (sec) -MD step time : 1.509 (sec) +Time for force calculation : 0.052 (sec) +Pressure : 1.4259414110E-01 (GPa) +Maximum stress : 1.6315602025E+00 (GPa) +Time for stress calculation : 0.087 (sec) +MD step time : 2.918 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4376148879649 15.4376148879649 15.4376148879649 +LATVEC_SCALE: 15.4376148879652 15.4376148879652 15.4376148879652 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -377,14 +378,14 @@ Mesh spacing : 0.308752 (Bohr) Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462688058E+00 1.863E-03 0.169 -2 -3.2462714397E+00 2.349E-04 0.129 -3 -3.2462714833E+00 9.663E-05 0.134 -4 -3.2462714872E+00 3.532E-05 0.132 -5 -3.2462714878E+00 1.684E-05 0.134 -6 -3.2462714880E+00 7.018E-06 0.128 -7 -3.2462714883E+00 2.742E-06 0.127 -8 -3.2462714882E+00 7.662E-07 0.126 +1 -3.2462688058E+00 1.863E-03 0.139 +2 -3.2462714397E+00 2.349E-04 0.134 +3 -3.2462714833E+00 9.663E-05 0.133 +4 -3.2462714872E+00 3.532E-05 0.137 +5 -3.2462714878E+00 1.684E-05 0.133 +6 -3.2462714880E+00 7.018E-06 0.133 +7 -3.2462714883E+00 2.742E-06 0.134 +8 -3.2462714882E+00 7.662E-07 0.128 9 -3.2462714884E+00 2.946E-07 0.126 Total number of SCF: 9 ==================================================================== @@ -399,15 +400,15 @@ Self and correction energy : -1.6501171584E+02 (Ha) Fermi level : 1.9136868401E-01 (Ha) RMS force : 1.3509132290E-02 (Ha/Bohr) Maximum force : 2.9069373243E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : 2.1755722607E-02 (GPa) -Maximum stress : 1.6436195739E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.372 (sec) +Time for force calculation : 0.052 (sec) +Pressure : 2.1755722878E-02 (GPa) +Maximum stress : 1.6436195738E+00 (GPa) +Time for stress calculation : 0.083 (sec) +MD step time : 1.385 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4566881472937 15.4566881472937 15.4566881472937 +LATVEC_SCALE: 15.4566881472941 15.4566881472941 15.4566881472941 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -417,15 +418,15 @@ Mesh spacing : 0.309134 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462875547E+00 1.882E-03 0.140 +1 -3.2462875547E+00 1.882E-03 0.137 2 -3.2462902525E+00 2.472E-04 0.130 -3 -3.2462902967E+00 1.070E-04 0.134 -4 -3.2462902993E+00 3.948E-05 0.153 -5 -3.2462902998E+00 1.966E-05 0.130 -6 -3.2462902999E+00 6.138E-06 0.129 -7 -3.2462903000E+00 3.042E-06 0.137 -8 -3.2462903002E+00 1.045E-06 0.125 -9 -3.2462903000E+00 2.739E-07 0.125 +3 -3.2462902967E+00 1.070E-04 0.135 +4 -3.2462902993E+00 3.948E-05 0.133 +5 -3.2462902998E+00 1.966E-05 0.129 +6 -3.2462902999E+00 6.138E-06 0.131 +7 -3.2462903000E+00 3.042E-06 0.130 +8 -3.2462903002E+00 1.045E-06 0.123 +9 -3.2462903000E+00 2.739E-07 0.128 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -439,15 +440,15 @@ Self and correction energy : -1.6501170990E+02 (Ha) Fermi level : 1.9021458186E-01 (Ha) RMS force : 1.3537974794E-02 (Ha/Bohr) Maximum force : 2.9557832141E-02 (Ha/Bohr) -Time for force calculation : 0.284 (sec) -Pressure : -9.1495140299E-02 (GPa) +Time for force calculation : 0.050 (sec) +Pressure : -9.1495140231E-02 (GPa) Maximum stress : 1.6532547062E+00 (GPa) -Time for stress calculation : 0.411 (sec) -MD step time : 1.959 (sec) +Time for stress calculation : 0.083 (sec) +MD step time : 1.370 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.475734526054 15.475734526054 15.475734526054 +LATVEC_SCALE: 15.4757345260545 15.4757345260545 15.4757345260545 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -457,15 +458,15 @@ Mesh spacing : 0.309515 (Bohr) Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463048626E+00 1.877E-03 0.141 -2 -3.2463075835E+00 2.262E-04 0.134 -3 -3.2463076283E+00 9.394E-05 0.131 -4 -3.2463076322E+00 3.358E-05 0.130 -5 -3.2463076328E+00 1.115E-05 0.129 -6 -3.2463076329E+00 5.381E-06 0.132 -7 -3.2463076337E+00 2.558E-06 0.128 -8 -3.2463076333E+00 6.948E-07 0.156 -9 -3.2463076335E+00 2.840E-07 0.130 +1 -3.2463048626E+00 1.877E-03 0.139 +2 -3.2463075835E+00 2.262E-04 0.130 +3 -3.2463076283E+00 9.394E-05 0.129 +4 -3.2463076322E+00 3.358E-05 0.133 +5 -3.2463076328E+00 1.115E-05 0.130 +6 -3.2463076329E+00 5.381E-06 0.133 +7 -3.2463076337E+00 2.558E-06 0.131 +8 -3.2463076333E+00 6.948E-07 0.124 +9 -3.2463076335E+00 2.840E-07 0.129 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -479,15 +480,15 @@ Self and correction energy : -1.6501170464E+02 (Ha) Fermi level : 1.8905884717E-01 (Ha) RMS force : 1.3567215495E-02 (Ha/Bohr) Maximum force : 3.0001314471E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -1.9713627214E-01 (GPa) +Time for force calculation : 0.050 (sec) +Pressure : -1.9713627212E-01 (GPa) Maximum stress : 1.6605532588E+00 (GPa) -Time for stress calculation : 0.083 (sec) -MD step time : 1.526 (sec) +Time for stress calculation : 0.082 (sec) +MD step time : 1.367 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4947357134865 15.4947357134865 15.4947357134865 +LATVEC_SCALE: 15.4947357134871 15.4947357134871 15.4947357134871 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -498,36 +499,36 @@ Mesh spacing : 0.309895 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.2463208982E+00 1.872E-03 0.139 -2 -3.2463236206E+00 2.515E-04 0.136 -3 -3.2463236653E+00 1.172E-04 0.132 +2 -3.2463236206E+00 2.515E-04 0.135 +3 -3.2463236653E+00 1.172E-04 0.134 4 -3.2463236673E+00 4.426E-05 0.128 -5 -3.2463236677E+00 2.081E-05 0.132 -6 -3.2463236677E+00 4.752E-06 0.126 -7 -3.2463236679E+00 2.813E-06 0.127 +5 -3.2463236677E+00 2.081E-05 0.134 +6 -3.2463236677E+00 4.752E-06 0.129 +7 -3.2463236679E+00 2.813E-06 0.132 8 -3.2463236677E+00 1.080E-06 0.129 -9 -3.2463236679E+00 2.935E-07 0.128 +9 -3.2463236679E+00 2.935E-07 0.130 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2463236679E+00 (Ha/atom) Total free energy : -1.0388235737E+02 (Ha) -Band structure energy : 3.4586316442E+00 (Ha) +Band structure energy : 3.4586316443E+00 (Ha) Exchange correlation energy : -4.1540224994E+01 (Ha) Self and correction energy : -1.6501169965E+02 (Ha) -Entropy*kb*T : -2.3150881461E-02 (Ha) Fermi level : 1.8790324749E-01 (Ha) RMS force : 1.3598296915E-02 (Ha/Bohr) Maximum force : 3.0397662611E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -2.9509087080E-01 (GPa) +Time for force calculation : 0.050 (sec) +Pressure : -2.9509087057E-01 (GPa) Maximum stress : 1.6656384166E+00 (GPa) -Time for stress calculation : 0.083 (sec) -MD step time : 1.342 (sec) +Time for stress calculation : 0.082 (sec) +MD step time : 1.380 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.5136645110592 15.5136645110592 15.5136645110592 +LATVEC_SCALE: 15.51366451106 15.51366451106 15.51366451106 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -537,15 +538,15 @@ Mesh spacing : 0.310273 (Bohr) Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463357407E+00 1.881E-03 0.154 -2 -3.2463384471E+00 2.667E-04 0.132 -3 -3.2463384917E+00 1.317E-04 0.134 -4 -3.2463384923E+00 4.799E-05 0.153 -5 -3.2463384931E+00 1.949E-05 0.129 -6 -3.2463384928E+00 4.761E-06 0.128 +1 -3.2463357407E+00 1.881E-03 0.138 +2 -3.2463384471E+00 2.667E-04 0.131 +3 -3.2463384917E+00 1.317E-04 0.129 +4 -3.2463384923E+00 4.799E-05 0.131 +5 -3.2463384931E+00 1.949E-05 0.131 +6 -3.2463384928E+00 4.761E-06 0.124 7 -3.2463384933E+00 2.842E-06 0.126 -8 -3.2463384931E+00 1.157E-06 0.139 -9 -3.2463384929E+00 3.246E-07 0.126 +8 -3.2463384931E+00 1.157E-06 0.134 +9 -3.2463384929E+00 3.246E-07 0.123 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -559,15 +560,15 @@ Self and correction energy : -1.6501169530E+02 (Ha) Fermi level : 1.8675014342E-01 (Ha) RMS force : 1.3632538273E-02 (Ha/Bohr) Maximum force : 3.0745965048E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -3.8515418082E-01 (GPa) -Maximum stress : 1.6687139584E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.390 (sec) +Time for force calculation : 0.050 (sec) +Pressure : -3.8515418103E-01 (GPa) +Maximum stress : 1.6687139585E+00 (GPa) +Time for stress calculation : 0.083 (sec) +MD step time : 1.364 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.348 sec +Total walltime : 20.183 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd index 5db7653d..bb297e90 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd @@ -22,24 +22,23 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 31 -:MDTM: 1.25 +:MDTM: 1.30 :TWIST: 0 :TEL: 1120 -:TIO: 1122.80973922568 +:TIO: 1122.80973922566 :TEN: -3.2409665447E+00 :KEN: 5.1669156018E-03 :KENIG: 5.3335902986E-03 :FEN: -3.2461334603E+00 :UEN: -3.2453720689E+00 :TSEN: -7.6139135395E-04 -:NPT_NP_HAMIL: -9.5676289405E-06 +:NPT_NP_HAMIL: -9.5676289373E-06 :R: 3.5936371586E-01 4.0594981396E-01 2.3643308065E-01 3.8962365243E+00 1.5309948497E+01 4.1026620789E+00 @@ -74,112 +73,99 @@ 7.8567873810E+00 1.1743311038E+01 1.1702307133E+01 1.1619739252E+01 1.1522751005E+01 7.8317979269E+00 :V: - -9.1968170379E-05 4.9548112779E-04 3.0111435308E-04 + -9.1968170378E-05 4.9548112779E-04 3.0111435308E-04 1.5049056116E-04 -3.4952670676E-05 3.1090333454E-04 3.1865506727E-04 -2.2633605562E-04 -3.0945917691E-04 - -1.4651784799E-04 -4.3118984323E-05 -2.2557332890E-04 - 1.9327007464E-04 2.6807916231E-04 -3.3334219401E-05 - -1.6250907818E-04 3.0941327320E-04 -3.4650896594E-05 + -1.4651784800E-04 -4.3118984323E-05 -2.2557332890E-04 + 1.9327007463E-04 2.6807916231E-04 -3.3334219399E-05 + -1.6250907818E-04 3.0941327320E-04 -3.4650896593E-05 -4.6473122669E-04 -3.2855941730E-04 2.1139462830E-04 - 1.3956037267E-05 1.3570596654E-04 2.4712421566E-04 + 1.3956037266E-05 1.3570596654E-04 2.4712421566E-04 4.9634089735E-05 -2.6911032415E-04 2.9785137011E-05 -1.7571861021E-04 3.0692667457E-05 -2.9280724755E-04 - 3.4361974004E-05 6.3253423178E-05 -2.3433255433E-04 + 3.4361974004E-05 6.3253423179E-05 -2.3433255433E-04 1.2959634517E-04 -2.5767223888E-04 3.0981243590E-04 3.7579568832E-04 4.0300690925E-05 2.7085627650E-04 - 4.7289240024E-04 2.3376263526E-04 -4.1566438157E-05 - -4.2467132760E-04 3.9557596988E-04 -1.9379888729E-04 - 8.5770890773E-07 -5.6269760188E-04 -2.4222879295E-05 - 1.7304596948E-04 1.0511298089E-04 1.1678630665E-04 + 4.7289240024E-04 2.3376263526E-04 -4.1566438156E-05 + -4.2467132759E-04 3.9557596988E-04 -1.9379888729E-04 + 8.5770890833E-07 -5.6269760188E-04 -2.4222879294E-05 + 1.7304596949E-04 1.0511298089E-04 1.1678630665E-04 -1.9347576786E-04 4.1952174663E-05 9.4421350367E-05 2.4116535344E-04 -2.9304527050E-04 -6.6364004746E-04 -3.0556759904E-04 2.5984828542E-05 -2.0853967590E-04 1.7408815038E-04 -1.4090847555E-04 1.0109689023E-04 - -3.1040923795E-04 5.8820956567E-05 7.9938587486E-05 - 2.5582907169E-04 2.2771691355E-04 -1.1194548119E-04 - -7.8240314544E-04 5.1021046975E-06 1.5963684663E-04 + -3.1040923795E-04 5.8820956567E-05 7.9938587488E-05 + 2.5582907169E-04 2.2771691356E-04 -1.1194548119E-04 + -7.8240314545E-04 5.1021046964E-06 1.5963684663E-04 2.1058182984E-04 -1.5510878984E-04 -4.4961893569E-04 - -9.7736656756E-05 -1.9330005721E-04 4.6398416269E-04 - 4.2265499143E-04 -7.9898761416E-05 -5.8946527146E-06 + -9.7736656755E-05 -1.9330005721E-04 4.6398416269E-04 + 4.2265499143E-04 -7.9898761416E-05 -5.8946527140E-06 -2.2129922655E-04 1.5213593729E-04 2.5619194581E-04 - 6.7297408044E-05 3.5627441221E-05 -1.1116403152E-04 + 6.7297408044E-05 3.5627441222E-05 -1.1116403152E-04 -3.6449612458E-04 -3.5359433081E-04 -4.7366751327E-04 3.6125518959E-04 3.0541232504E-04 1.8056625032E-04 - 1.0681776449E-04 1.7987750000E-05 2.9204627049E-04 + 1.0681776449E-04 1.7987750001E-05 2.9204627049E-04 :F: - -9.8403114668E-04 -6.1189024492E-03 -1.3254523712E-03 - 1.0924456662E-02 7.8180141581E-05 -6.8300329866E-03 - -2.0480819575E-02 6.6951983726E-03 -6.9799049622E-03 - 1.0676058552E-02 -1.2669626367E-03 1.0486066133E-02 - -2.2158079273E-03 -6.6945254312E-03 -3.9592547936E-04 - -3.5752612585E-03 6.3573001403E-04 9.3520329756E-05 - 1.1472673560E-02 5.2151283465E-03 -1.1393547215E-03 - 1.0620071659E-03 1.6062044135E-03 -6.4833038062E-05 - -2.5397169883E-02 -7.3161543863E-04 -1.0347030675E-02 - 1.5942403935E-02 -5.1778529689E-03 2.0054997582E-02 - 1.9134293329E-03 1.0300970532E-03 3.6884498901E-03 - 8.8337735194E-03 3.1969002089E-04 -3.5671564875E-03 - -6.2832326924E-03 1.6165009691E-03 2.4906874912E-04 - -5.7132717278E-03 -5.5716158672E-03 3.6001957549E-03 - 1.2491862858E-02 -7.3544589914E-03 -2.2646160883E-03 - -5.5136350067E-04 1.0898824397E-03 2.8279096794E-03 - 1.1146911471E-02 -1.3255564911E-03 -3.7329468094E-03 - -6.7913833829E-03 1.2407773168E-03 1.0677468251E-02 - 8.0750915557E-04 -4.5874575400E-03 -1.2443236116E-02 - -1.8099852890E-02 1.1553823125E-02 2.1630311850E-03 - 1.8902687780E-02 -2.9695057984E-03 2.3165531656E-03 - 1.3298875819E-03 1.0321215801E-03 1.4878546395E-02 - 1.0157788838E-03 -2.3647779899E-03 -1.4479392904E-02 - -1.5304179918E-02 -5.0774104280E-04 5.0249948576E-03 - 6.4840195890E-04 4.1398671600E-03 -1.1300787130E-02 - -9.8950179237E-03 3.8585088010E-04 5.3989882106E-03 - 1.3599862295E-02 8.6741199761E-04 -3.8677609949E-03 - -2.4208226879E-03 -4.4128937425E-03 1.1504614294E-02 - 9.2552787806E-03 6.1236646689E-03 -1.1967547607E-02 - -2.5249031298E-02 6.7761480694E-03 -2.6388177037E-03 - 1.5179178218E-02 3.3463704974E-04 -8.8038962078E-03 - -2.2409158999E-03 -1.6570472313E-03 9.1842878037E-03 + -9.8403114570E-04 -6.1189024497E-03 -1.3254523712E-03 + 1.0924456662E-02 7.8180140199E-05 -6.8300329849E-03 + -2.0480819576E-02 6.6951983716E-03 -6.9799049622E-03 + 1.0676058553E-02 -1.2669626378E-03 1.0486066134E-02 + -2.2158079261E-03 -6.6945254314E-03 -3.9592547907E-04 + -3.5752612589E-03 6.3573001476E-04 9.3520331047E-05 + 1.1472673558E-02 5.2151283468E-03 -1.1393547212E-03 + 1.0620071670E-03 1.6062044142E-03 -6.4833037696E-05 + -2.5397169881E-02 -7.3161543930E-04 -1.0347030675E-02 + 1.5942403934E-02 -5.1778529693E-03 2.0054997580E-02 + 1.9134293309E-03 1.0300970527E-03 3.6884498901E-03 + 8.8337735198E-03 3.1969002066E-04 -3.5671564873E-03 + -6.2832326894E-03 1.6165009695E-03 2.4906874905E-04 + -5.7132717286E-03 -5.5716158670E-03 3.6001957535E-03 + 1.2491862856E-02 -7.3544589907E-03 -2.2646160884E-03 + -5.5136350098E-04 1.0898824397E-03 2.8279096784E-03 + 1.1146911474E-02 -1.3255564899E-03 -3.7329468068E-03 + -6.7913833824E-03 1.2407773187E-03 1.0677468251E-02 + 8.0750915222E-04 -4.5874575373E-03 -1.2443236115E-02 + -1.8099852890E-02 1.1553823126E-02 2.1630311823E-03 + 1.8902687782E-02 -2.9695057993E-03 2.3165531684E-03 + 1.3298875830E-03 1.0321215789E-03 1.4878546395E-02 + 1.0157788806E-03 -2.3647779918E-03 -1.4479392902E-02 + -1.5304179917E-02 -5.0774104317E-04 5.0249948570E-03 + 6.4840196178E-04 4.1398671624E-03 -1.1300787133E-02 + -9.8950179263E-03 3.8585088207E-04 5.3989882114E-03 + 1.3599862295E-02 8.6741199876E-04 -3.8677609965E-03 + -2.4208226879E-03 -4.4128937413E-03 1.1504614295E-02 + 9.2552787826E-03 6.1236646666E-03 -1.1967547609E-02 + -2.5249031298E-02 6.7761480677E-03 -2.6388177041E-03 + 1.5179178217E-02 3.3463704911E-04 -8.8038962090E-03 + -2.2409158990E-03 -1.6570472325E-03 9.1842878044E-03 :LATVEC_SCALE: 1.5342663156E+01 1.5342663156E+01 1.5342663156E+01 :STRIO: -1.0735127415E+00 -2.2555613885E-02 3.7370523892E-02 -2.2555613885E-02 -7.1005018910E-01 -1.6847319139E-01 3.7370523892E-02 -1.6847319139E-01 -9.0102484516E-01 :STRESS: - -2.2913279622E+00 -4.0077856435E-01 1.5599121439E+00 - -4.0077856435E-01 1.2399302179E+00 3.8950863880E-02 - 1.5599121439E+00 3.8950863880E-02 -1.0103729204E+00 + -2.2913279623E+00 -4.0077856434E-01 1.5599121439E+00 + -4.0077856434E-01 1.2399302179E+00 3.8950863869E-02 + 1.5599121439E+00 3.8950863869E-02 -1.0103729204E+00 :PRESIO: 8.9486259193E-01 :PRES: 6.8725688823E-01 :PRESIG: 9.2690192094E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1228097392E+03 0.0000000000E+00 -:TENST: -3.2409665447E+00 0.0000000000E+00 -:KENST: 5.1669156018E-03 0.0000000000E+00 -:FENST: -3.2461334603E+00 0.0000000000E+00 -:UENST: -3.2453720689E+00 0.0000000000E+00 -:TSENST: -7.6139135395E-04 0.0000000000E+00 -:AVGV: - 4.2085850052E-04 - 4.2496667833E-04 -:MAXV: - 6.1186934320E-04 - 7.9853906371E-04 :MIND: Al - Al: 4.8679534488E+00 Si - Si: 4.7292695333E+00 Al - Si: 4.7432876345E+00 :MDSTEP: 32 -:MDTM: 1.25 +:MDTM: 1.30 :TWIST: 0 :TEL: 1120 -:TIO: 1123.13745710483 +:TIO: 1123.13745710585 :TEN: -3.2409961032E+00 :KEN: 5.1684236851E-03 :KENIG: 5.3351470298E-03 :FEN: -3.2461645268E+00 :UEN: -3.2454135294E+00 -:TSEN: -7.5099745445E-04 -:NPT_NP_HAMIL: -1.1656417003E-05 +:TSEN: -7.5099745444E-04 +:NPT_NP_HAMIL: -1.1656417000E-05 :R: 3.5751243132E-01 4.1864882071E-01 2.4416786627E-01 3.9048733707E+00 1.5327830791E+01 4.1153049570E+00 @@ -214,112 +200,99 @@ Al - Si: 4.7432876345E+00 7.8755426551E+00 1.1765263414E+01 1.1721005801E+01 1.1636588071E+01 1.1537286797E+01 7.8487355762E+00 :V: - -9.2284759319E-05 4.9143837503E-04 2.9986205552E-04 + -9.2284759318E-05 4.9143837503E-04 2.9986205552E-04 1.5569687650E-04 -3.4845397529E-05 3.0686131898E-04 3.0772695173E-04 -2.2252624331E-04 -3.1237111200E-04 - -1.4085940157E-04 -4.3672911059E-05 -2.1985688963E-04 - 1.9177919034E-04 2.6418857156E-04 -3.3468729347E-05 - -1.6399286788E-04 3.0913199745E-04 -3.4536488482E-05 + -1.4085940157E-04 -4.3672911060E-05 -2.1985688963E-04 + 1.9177919034E-04 2.6418857156E-04 -3.3468729345E-05 + -1.6399286788E-04 3.0913199745E-04 -3.4536488481E-05 -4.5805344199E-04 -3.2529594358E-04 2.1041034939E-04 1.4463471781E-05 1.3625072909E-04 2.4661135898E-04 - 3.6754134782E-05 -2.6895563030E-04 2.4519145163E-05 + 3.6754134783E-05 -2.6895563030E-04 2.4519145163E-05 -1.6735263810E-04 2.8026784720E-05 -2.8214369549E-04 - 3.5258312666E-05 6.3648998944E-05 -2.3202063055E-04 + 3.5258312665E-05 6.3648998945E-05 -2.3202063055E-04 1.3379093109E-04 -2.5701060414E-04 3.0741488833E-04 - 3.7190279934E-04 4.1036032193E-05 2.7045530303E-04 - 4.6909771459E-04 2.3050393938E-04 -3.9673528705E-05 + 3.7190279934E-04 4.1036032193E-05 2.7045530302E-04 + 4.6909771459E-04 2.3050393937E-04 -3.9673528705E-05 -4.1755838674E-04 3.9110544799E-04 -1.9456216827E-04 - 5.7851686208E-07 -5.6105555608E-04 -2.2752397937E-05 + 5.7851686253E-07 -5.6105555608E-04 -2.2752397937E-05 1.7809997947E-04 1.0426772474E-04 1.1475423128E-04 - -1.9638388708E-04 4.2470650470E-05 9.9401140053E-05 + -1.9638388708E-04 4.2470650471E-05 9.9401140054E-05 2.4108719456E-04 -2.9469415528E-04 -6.6836757210E-04 -3.1372630136E-04 3.1521383787E-05 -2.0708846082E-04 1.8289057438E-04 -1.4207061126E-04 1.0202064319E-04 - -3.0916294609E-04 5.9205753089E-05 8.6978024458E-05 + -3.0916294609E-04 5.9205753089E-05 8.6978024459E-05 2.5582312999E-04 2.2613087422E-04 -1.1872970331E-04 - -7.8828334271E-04 4.8466631210E-06 1.6175655563E-04 - 2.1048616327E-04 -1.5280547108E-04 -4.5420990532E-04 - -1.0233163665E-04 -1.9273784262E-04 4.6569330062E-04 - 4.2841011607E-04 -7.9324046377E-05 -7.7535203990E-06 + -7.8828334271E-04 4.8466631197E-06 1.6175655563E-04 + 2.1048616328E-04 -1.5280547108E-04 -4.5420990532E-04 + -1.0233163665E-04 -1.9273784261E-04 4.6569330062E-04 + 4.2841011607E-04 -7.9324046377E-05 -7.7535203992E-06 -2.2203981801E-04 1.4970636881E-04 2.6125735599E-04 - 7.1642182034E-05 3.8519411833E-05 -1.1673512614E-04 + 7.1642182035E-05 3.8519411833E-05 -1.1673512614E-04 -3.7599742258E-04 -3.4963048658E-04 -4.7402310606E-04 - 3.6789333463E-04 3.0498065298E-04 1.7595808984E-04 - 1.0552655771E-04 1.7151501628E-05 2.9591997302E-04 + 3.6789333462E-04 3.0498065298E-04 1.7595808984E-04 + 1.0552655771E-04 1.7151501629E-05 2.9591997302E-04 :F: - -7.9718716456E-04 -6.1713152678E-03 -1.3725268276E-03 - 1.0881090027E-02 5.2267995429E-06 -6.9285857849E-03 - -2.1251547425E-02 7.2378263254E-03 -6.9743524743E-03 - 1.0890736334E-02 -1.2463744829E-03 1.0728025584E-02 - -2.2329401469E-03 -6.6700000922E-03 -4.3281619713E-04 - -3.5228459594E-03 5.2751964418E-04 -1.0944307778E-04 - 1.1502512462E-02 5.2654416953E-03 -1.4127265457E-03 - 1.2277746157E-03 1.7016732320E-03 2.2681522185E-04 - -2.5651666362E-02 -8.9671649549E-04 -1.0543208928E-02 - 1.6209819146E-02 -5.5447533107E-03 2.0624697541E-02 - 1.9353512095E-03 1.2285942623E-03 3.9217755069E-03 - 9.2042731721E-03 2.6490757863E-04 -3.8432538283E-03 - -6.7906814969E-03 1.4287861433E-03 2.1808922002E-04 - -5.5346039389E-03 -5.4859064321E-03 3.9185488705E-03 - 1.2885825159E-02 -7.5329896210E-03 -2.5545223020E-03 - -2.8770630239E-04 1.4041138464E-03 2.8826354048E-03 - 1.1416875910E-02 -1.1750552861E-03 -3.9276913122E-03 - -7.0343216407E-03 1.3503828940E-03 1.0546954463E-02 - 7.9059185492E-04 -4.7789174783E-03 -1.2240002759E-02 - -1.8277582831E-02 1.1606752109E-02 2.3145048758E-03 - 1.8547868312E-02 -2.9624283704E-03 2.3560865808E-03 - 1.4827368174E-03 1.1637710949E-03 1.4828839423E-02 - 6.3924051324E-04 -2.4722819406E-03 -1.4152013628E-02 - -1.4404840823E-02 -1.0880626686E-03 4.9116845700E-03 - 3.0686651762E-04 4.1621291961E-03 -1.1118758087E-02 - -9.7418795258E-03 5.7669163559E-04 4.7687832512E-03 - 1.3467773082E-02 6.0900589699E-04 -3.7887002517E-03 - -2.5073730927E-03 -4.6160055975E-03 1.1414008433E-02 - 9.2112061580E-03 6.3406810907E-03 -1.1759669971E-02 - -2.5254242103E-02 7.2993039496E-03 -2.5701295835E-03 - 1.4637533812E-02 2.8349050430E-04 -8.8555639651E-03 - -1.9486562906E-03 -1.8154908541E-03 8.9225165766E-03 + -7.9718716212E-04 -6.1713152685E-03 -1.3725268274E-03 + 1.0881090029E-02 5.2267967534E-06 -6.9285857813E-03 + -2.1251547428E-02 7.2378263239E-03 -6.9743524748E-03 + 1.0890736335E-02 -1.2463744853E-03 1.0728025586E-02 + -2.2329401445E-03 -6.6700000923E-03 -4.3281619689E-04 + -3.5228459599E-03 5.2751964607E-04 -1.0944307537E-04 + 1.1502512459E-02 5.2654416957E-03 -1.4127265449E-03 + 1.2277746179E-03 1.7016732335E-03 2.2681522301E-04 + -2.5651666358E-02 -8.9671649664E-04 -1.0543208929E-02 + 1.6209819144E-02 -5.5447533115E-03 2.0624697537E-02 + 1.9353512058E-03 1.2285942616E-03 3.9217755068E-03 + 9.2042731729E-03 2.6490757874E-04 -3.8432538278E-03 + -6.7906814909E-03 1.4287861439E-03 2.1808922021E-04 + -5.5346039399E-03 -5.4859064318E-03 3.9185488680E-03 + 1.2885825153E-02 -7.5329896201E-03 -2.5545223023E-03 + -2.8770630377E-04 1.4041138461E-03 2.8826354029E-03 + 1.1416875915E-02 -1.1750552843E-03 -3.9276913071E-03 + -7.0343216376E-03 1.3503828970E-03 1.0546954462E-02 + 7.9059184693E-04 -4.7789174736E-03 -1.2240002756E-02 + -1.8277582832E-02 1.1606752109E-02 2.3145048688E-03 + 1.8547868317E-02 -2.9624283717E-03 2.3560865860E-03 + 1.4827368206E-03 1.1637710931E-03 1.4828839424E-02 + 6.3924050570E-04 -2.4722819435E-03 -1.4152013624E-02 + -1.4404840823E-02 -1.0880626684E-03 4.9116845674E-03 + 3.0686652224E-04 4.1621291998E-03 -1.1118758093E-02 + -9.7418795293E-03 5.7669163873E-04 4.7687832531E-03 + 1.3467773081E-02 6.0900589857E-04 -3.7887002544E-03 + -2.5073730927E-03 -4.6160055959E-03 1.1414008437E-02 + 9.2112061612E-03 6.3406810867E-03 -1.1759669975E-02 + -2.5254242103E-02 7.2993039466E-03 -2.5701295840E-03 + 1.4637533809E-02 2.8349050328E-04 -8.8555639678E-03 + -1.9486562886E-03 -1.8154908555E-03 8.9225165792E-03 :LATVEC_SCALE: 1.5361450685E+01 1.5361450685E+01 1.5361450685E+01 :STRIO: - -1.0745997979E+00 -2.5102025251E-02 4.0982315833E-02 + -1.0745997979E+00 -2.5102025251E-02 4.0982315832E-02 -2.5102025251E-02 -6.9898439783E-01 -1.6731273509E-01 - 4.0982315833E-02 -1.6731273509E-01 -9.0071211845E-01 + 4.0982315832E-02 -1.6731273509E-01 -9.0071211845E-01 :STRESS: - -2.1146822361E+00 -4.1324843452E-01 1.5820218781E+00 - -4.1324843452E-01 1.2812961738E+00 3.9714933594E-02 - 1.5820218781E+00 3.9714933594E-02 -7.9193314918E-01 + -2.1146822363E+00 -4.1324843451E-01 1.5820218781E+00 + -4.1324843451E-01 1.2812961736E+00 3.9714933579E-02 + 1.5820218781E+00 3.9714933579E-02 -7.9193314934E-01 :PRESIO: 8.9143210474E-01 -:PRES: 5.4177307050E-01 +:PRES: 5.4177307070E-01 :PRESIG: 9.2377473564E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1229735982E+03 1.6385894023E-01 -:TENST: -3.2409813239E+00 1.4779247817E-05 -:KENST: 5.1676696434E-03 7.5404165072E-07 -:FENST: -3.2461489936E+00 1.5533329516E-05 -:UENST: -3.2453927992E+00 2.0730209253E-05 -:TSENST: -7.5619440420E-04 5.1969497524E-06 -:AVGV: - 4.1664214880E-04 - 4.2907077027E-04 -:MAXV: - 6.0429538730E-04 - 8.0472312122E-04 :MIND: Al - Al: 4.8680391631E+00 Si - Si: 4.7270645217E+00 Al - Si: 4.7273840799E+00 :MDSTEP: 33 -:MDTM: 1.16 +:MDTM: 1.17 :TWIST: 0 :TEL: 1120 -:TIO: 1122.96666702776 +:TIO: 1122.96666703082 :TEN: -3.2410260252E+00 :KEN: 5.1676377479E-03 :KENIG: 5.3343357398E-03 :FEN: -3.2461936629E+00 :UEN: -3.2454514636E+00 :TSEN: -7.4219929756E-04 -:NPT_NP_HAMIL: -1.4056712137E-05 +:NPT_NP_HAMIL: -1.4056712029E-05 :R: 3.5565603918E-01 4.3126351132E-01 2.5188101660E-01 3.9136741881E+00 1.5345836961E+01 4.1278877025E+00 @@ -354,112 +327,99 @@ Al - Si: 4.7273840799E+00 7.8945289714E+00 1.1787307098E+01 1.1739688482E+01 1.1653504654E+01 1.1551893054E+01 7.8658369920E+00 :V: - -9.2479701630E-05 4.8723492619E-04 2.9850139701E-04 - 1.6082431936E-04 -3.4764909372E-05 3.0268923033E-04 + -9.2479701628E-05 4.8723492619E-04 2.9850139701E-04 + 1.6082431936E-04 -3.4764909374E-05 3.0268923033E-04 2.9634566043E-04 -2.1838698287E-04 -3.1518262640E-04 - -1.3506448369E-04 -4.4202500596E-05 -2.1396733645E-04 - 1.9022707338E-04 2.6024194976E-04 -3.3611739032E-05 - -1.6539912943E-04 3.0870672362E-04 -3.4514392063E-05 - -4.5124194658E-04 -3.2191955365E-04 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-7.8244041371E-03 9.6805124757E-04 1.6699996832E-04 + -5.1612174999E-03 -5.2586079274E-03 4.5251743100E-03 + 1.3589168263E-02 -7.8416295538E-03 -3.1456518832E-03 + 2.7459094447E-04 2.0768230236E-03 3.0034614387E-03 + 1.1905873835E-02 -8.9079711393E-04 -4.3053806821E-03 + -7.5181144074E-03 1.5632662329E-03 1.0270153955E-02 + 8.6654003317E-04 -5.1172788843E-03 -1.1861905713E-02 + -1.8579405741E-02 1.1631227930E-02 2.6837276414E-03 + 1.7720278382E-02 -2.8930660835E-03 2.3796393193E-03 + 1.7572348654E-03 1.4295274852E-03 1.4703894387E-02 + -6.3022982947E-05 -2.6863068238E-03 -1.3456542065E-02 + -1.2557674130E-02 -2.2961039491E-03 4.7375624402E-03 + -3.8157345356E-04 4.1817332454E-03 -1.0718071798E-02 + -9.4164009023E-03 1.0159935620E-03 3.5121725302E-03 + 1.3119023042E-02 5.3089749352E-05 -3.6279946805E-03 + -2.6795765983E-03 -5.0160571522E-03 1.1083561788E-02 + 9.1771396867E-03 6.7223923016E-03 -1.1365846059E-02 + -2.5148261563E-02 8.3268354707E-03 -2.2996321654E-03 + 1.3467028173E-02 1.3710387084E-04 -9.0200395206E-03 + -1.3748484248E-03 -2.1377978677E-03 8.4221062731E-03 :LATVEC_SCALE: 1.5399365773E+01 1.5399365773E+01 1.5399365773E+01 :STRIO: - -1.0756274464E+00 -2.9951360609E-02 4.7263323199E-02 - -2.9951360609E-02 -6.7592599303E-01 -1.6447649000E-01 - 4.7263323199E-02 -1.6447649000E-01 -8.9854667853E-01 + -1.0756274464E+00 -2.9951360610E-02 4.7263323195E-02 + -2.9951360610E-02 -6.7592599303E-01 -1.6447649000E-01 + 4.7263323195E-02 -1.6447649000E-01 -8.9854667854E-01 :STRESS: - -1.7765350691E+00 -4.4018694450E-01 1.6187140698E+00 - -4.4018694450E-01 1.3709905372E+00 4.2683917955E-02 - 1.6187140698E+00 4.2683917955E-02 -3.9325835850E-01 -:PRESIO: 8.8336670599E-01 -:PRES: 2.6626763015E-01 -:PRESIG: 9.1617155617E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1227688936E+03 3.6921953217E-01 -:TENST: -3.2410113435E+00 3.3585934775E-05 -:KENST: 5.1667276396E-03 1.6990644917E-06 -:FENST: -3.2461780712E+00 3.2512844941E-05 -:UENST: -3.2454306634E+00 4.2357540816E-05 -:TSENST: -7.4740777278E-04 9.8544728863E-06 -:AVGV: - 4.0791444327E-04 - 4.3682952494E-04 -:MAXV: - 5.8842464377E-04 - 8.1516562521E-04 + -1.7765350689E+00 -4.4018694450E-01 1.6187140699E+00 + -4.4018694450E-01 1.3709905374E+00 4.2683917960E-02 + 1.6187140699E+00 4.2683917960E-02 -3.9325835831E-01 +:PRESIO: 8.8336670600E-01 +:PRES: 2.6626762993E-01 +:PRESIG: 9.1617155618E-01 :MIND: Al - Al: 4.8697119225E+00 Si - Si: 4.7221137626E+00 Al - Si: 4.6964631383E+00 :MDSTEP: 35 -:MDTM: 1.15 +:MDTM: 1.18 :TWIST: 0 :TEL: 1120 -:TIO: 1121.11075881768 +:TIO: 1121.11075883158 :TEN: -3.2410862937E+00 -:KEN: 5.1590972795E-03 -:KENIG: 5.3255197724E-03 +:KEN: 5.1590972796E-03 +:KENIG: 5.3255197725E-03 :FEN: -3.2462453910E+00 :UEN: -3.2455158447E+00 :TSEN: -7.2954623872E-04 -:NPT_NP_HAMIL: -1.8409178303E-05 +:NPT_NP_HAMIL: -1.8409178406E-05 :R: 3.5193489694E-01 4.5622914354E-01 2.6723412674E-01 3.9317304644E+00 1.5382095505E+01 4.1528317202E+00 @@ -611,7 +558,7 @@ Al - Si: 4.6964631383E+00 1.1577676460E+01 7.8271615464E+00 4.0802205669E+00 5.6722822767E-01 1.5180048162E+01 7.7721545080E+00 3.6356640119E+00 3.5444457144E-02 1.1235676420E+01 - 7.7287591752E+00 5.7447540700E-02 7.8092887637E+00 + 7.7287591752E+00 5.7447540701E-02 7.8092887637E+00 1.1646523759E+01 1.5186560937E+01 1.1838142595E+01 3.3820866706E-01 7.7342158398E+00 7.9432424961E+00 4.3010667855E+00 7.9416155064E+00 1.1523570455E+01 @@ -634,112 +581,99 @@ Al - Si: 4.6964631383E+00 7.9330982588E+00 1.1831566855E+01 1.1776906569E+01 1.1687460595E+01 1.1581216902E+01 7.9004517943E+00 :V: - -9.2604573775E-05 4.7878389406E-04 2.9569313740E-04 - 1.7092671737E-04 -3.4703605669E-05 2.9421558720E-04 - 2.7248875180E-04 -2.0924660663E-04 -3.2072343655E-04 - -1.2322527410E-04 -4.5210396401E-05 -2.0187106451E-04 - 1.8711456687E-04 2.5240780738E-04 -3.3963550058E-05 - -1.6806477760E-04 3.0762021836E-04 -3.4784025179E-05 + -9.2604573772E-05 4.7878389406E-04 2.9569313740E-04 + 1.7092671737E-04 -3.4703605671E-05 2.9421558720E-04 + 2.7248875180E-04 -2.0924660663E-04 -3.2072343654E-04 + -1.2322527410E-04 -4.5210396403E-05 -2.0187106450E-04 + 1.8711456688E-04 2.5240780738E-04 -3.3963550056E-05 + -1.6806477760E-04 3.0762021836E-04 -3.4784025176E-05 -4.3761687537E-04 -3.1511559541E-04 2.0644143036E-04 - 1.6469135465E-05 1.3802534824E-04 2.4574444388E-04 - -2.4314249617E-06 -2.6872798415E-04 8.2338189686E-06 + 1.6469135466E-05 1.3802534824E-04 2.4574444388E-04 + -2.4314249584E-06 -2.6872798415E-04 8.2338189680E-06 -1.4145216374E-04 1.8944501194E-05 -2.4836359071E-04 - 3.7980809435E-05 6.5362438803E-05 -2.2421588325E-04 - 1.4730998098E-04 -2.5494582170E-04 2.9914225032E-04 - 3.5837731646E-04 4.2569756432E-05 2.6891185675E-04 - 4.5786468772E-04 2.2084670961E-04 -3.3042224943E-05 + 3.7980809432E-05 6.5362438803E-05 -2.2421588325E-04 + 1.4730998099E-04 -2.5494582170E-04 2.9914225032E-04 + 3.5837731647E-04 4.2569756432E-05 2.6891185675E-04 + 4.5786468772E-04 2.2084670961E-04 -3.3042224945E-05 -3.9478372141E-04 3.7687290439E-04 -1.9753652662E-04 - 5.6235709333E-07 -5.5463605611E-04 -1.8166605387E-05 + 5.6235709318E-07 -5.5463605611E-04 -1.8166605387E-05 1.9377137826E-04 1.0206854923E-04 1.0801880391E-04 - -2.0558271539E-04 4.4291711871E-05 1.1378921400E-04 - 2.4064427209E-04 -2.9986160039E-04 -6.8127376293E-04 + -2.0558271539E-04 4.4291711872E-05 1.1378921400E-04 + 2.4064427208E-04 -2.9986160039E-04 -6.8127376292E-04 -3.3827103004E-04 4.8126741446E-05 -2.0207434494E-04 2.0789944280E-04 -1.4534898017E-04 1.0476022223E-04 - -3.0472164569E-04 6.0680936490E-05 1.0775683060E-04 - 2.5450201751E-04 2.2086638654E-04 -1.3790220365E-04 - -8.0245105348E-04 2.3674224495E-06 1.6763748387E-04 - 2.0900564307E-04 -1.4573159282E-04 -4.6693335827E-04 + -3.0472164569E-04 6.0680936489E-05 1.0775683061E-04 + 2.5450201750E-04 2.2086638654E-04 -1.3790220365E-04 + -8.0245105348E-04 2.3674224486E-06 1.6763748387E-04 + 2.0900564307E-04 -1.4573159281E-04 -4.6693335827E-04 -1.1549993839E-04 -1.9028398705E-04 4.6852746300E-04 - 4.4474917188E-04 -7.8305236168E-05 -1.3066717540E-05 + 4.4474917188E-04 -7.8305236167E-05 -1.3066717542E-05 -2.2428869130E-04 1.4172283482E-04 2.7577511036E-04 - 8.4456235841E-05 4.7714373515E-05 -1.3267256588E-04 + 8.4456235843E-05 4.7714373512E-05 -1.3267256589E-04 -4.0992509577E-04 -3.3595377149E-04 -4.7434528176E-04 - 3.8573942372E-04 3.0322209406E-04 1.6183797936E-04 + 3.8573942372E-04 3.0322209406E-04 1.6183797935E-04 1.0240858215E-04 1.4175138435E-05 3.0646109669E-04 :F: - -3.1476706872E-04 -6.1823426611E-03 -1.5099953129E-03 - 1.0636842561E-02 -1.9135095117E-04 -7.1745501337E-03 - -2.3508186583E-02 9.0176848848E-03 -6.8745637805E-03 - 1.1388777929E-02 -1.1481462686E-03 1.1370579709E-02 - -2.2148219259E-03 -6.5431205820E-03 -5.8543855416E-04 - -3.2347398788E-03 5.6099277346E-05 -7.4743689969E-04 - 1.1488327814E-02 5.3240095481E-03 -2.2385663171E-03 - 1.7378061673E-03 1.9630001129E-03 1.1631132543E-03 - -2.6167652278E-02 -1.3717771110E-03 -1.0960677823E-02 - 1.6857655179E-02 -6.6024462683E-03 2.2166248178E-02 - 2.0438085363E-03 1.8064306729E-03 4.5459863926E-03 - 1.0325571320E-02 1.2120272182E-04 -4.6249700502E-03 - -8.3486619459E-03 6.9366924863E-04 1.4946021987E-04 - -4.9729341662E-03 -5.1191414759E-03 4.8073647089E-03 - 1.3895205274E-02 -7.9684170127E-03 -3.4460882612E-03 - 5.7417566367E-04 2.4340754441E-03 3.0720372226E-03 - 1.2130644153E-02 -7.5880349651E-04 -4.4872194286E-03 - -7.7587835890E-03 1.6661117705E-03 1.0128615413E-02 - 9.5658346823E-04 -5.2629495276E-03 -1.1694677932E-02 - -1.8704540505E-02 1.1603598762E-02 2.9013373950E-03 - 1.7249574051E-02 -2.8296526112E-03 2.3636224320E-03 - 1.8786948132E-03 1.5642973750E-03 1.4633816733E-02 - -3.8827968207E-04 -2.7916902297E-03 -1.3090016426E-02 - -1.1620232845E-02 -2.9185104858E-03 4.6754788380E-03 - -7.2672407451E-04 4.1788471882E-03 -1.0507132671E-02 - -9.2490546557E-03 1.2643368914E-03 2.8907482267E-03 - 1.2905997696E-02 -2.4269834728E-04 -3.5485811778E-03 - -2.7638010615E-03 -5.2169806298E-03 1.0852368561E-02 + -3.1476706872E-04 -6.1823426611E-03 -1.5099953126E-03 + 1.0636842561E-02 -1.9135095146E-04 -7.1745501339E-03 + -2.3508186583E-02 9.0176848844E-03 -6.8745637804E-03 + 1.1388777929E-02 -1.1481462689E-03 1.1370579709E-02 + -2.2148219259E-03 -6.5431205818E-03 -5.8543855396E-04 + -3.2347398788E-03 5.6099277661E-05 -7.4743689996E-04 + 1.1488327814E-02 5.3240095484E-03 -2.2385663167E-03 + 1.7378061672E-03 1.9630001132E-03 1.1631132540E-03 + -2.6167652278E-02 -1.3717771114E-03 -1.0960677824E-02 + 1.6857655179E-02 -6.6024462686E-03 2.2166248178E-02 + 2.0438085366E-03 1.8064306727E-03 4.5459863925E-03 + 1.0325571320E-02 1.2120272160E-04 -4.6249700500E-03 + -8.3486619462E-03 6.9366924890E-04 1.4946021969E-04 + -4.9729341660E-03 -5.1191414756E-03 4.8073647092E-03 + 1.3895205274E-02 -7.9684170125E-03 -3.4460882615E-03 + 5.7417566359E-04 2.4340754442E-03 3.0720372227E-03 + 1.2130644153E-02 -7.5880349648E-04 -4.4872194289E-03 + -7.7587835892E-03 1.6661117706E-03 1.0128615413E-02 + 9.5658346848E-04 -5.2629495276E-03 -1.1694677933E-02 + -1.8704540506E-02 1.1603598761E-02 2.9013373952E-03 + 1.7249574051E-02 -2.8296526113E-03 2.3636224319E-03 + 1.8786948133E-03 1.5642973749E-03 1.4633816734E-02 + -3.8827968185E-04 -2.7916902296E-03 -1.3090016426E-02 + -1.1620232846E-02 -2.9185104858E-03 4.6754788384E-03 + -7.2672407467E-04 4.1788471880E-03 -1.0507132671E-02 + -9.2490546558E-03 1.2643368913E-03 2.8907482265E-03 + 1.2905997696E-02 -2.4269834725E-04 -3.5485811777E-03 + -2.7638010615E-03 -5.2169806297E-03 1.0852368561E-02 9.1863944508E-03 6.8832084708E-03 -1.1186444806E-02 - -2.5035627196E-02 8.8289813822E-03 -2.1000824588E-03 - 1.2845503139E-02 4.3109154313E-05 -9.1325352094E-03 - -1.0927547607E-03 -2.3006352459E-03 8.1881999593E-03 + -2.5035627196E-02 8.8289813824E-03 -2.1000824591E-03 + 1.2845503140E-02 4.3109154397E-05 -9.1325352090E-03 + -1.0927547608E-03 -2.3006352458E-03 8.1881999590E-03 :LATVEC_SCALE: 1.5418430496E+01 1.5418430496E+01 1.5418430496E+01 :STRIO: - -1.0765385299E+00 -3.2248546111E-02 4.9987688403E-02 - -3.2248546111E-02 -6.6457955715E-01 -1.6293214851E-01 - 4.9987688403E-02 -1.6293214851E-01 -8.9750267245E-01 + -1.0765385299E+00 -3.2248546111E-02 4.9987688399E-02 + -3.2248546111E-02 -6.6457955714E-01 -1.6293214850E-01 + 4.9987688399E-02 -1.6293214850E-01 -8.9750267244E-01 :STRESS: - -1.6153138057E+00 -4.5448804928E-01 1.6331766039E+00 - -4.5448804928E-01 1.4179728655E+00 4.4985256944E-02 - 1.6331766039E+00 4.4985256944E-02 -2.1568166093E-01 + -1.6153138059E+00 -4.5448804928E-01 1.6331766038E+00 + -4.5448804928E-01 1.4179728652E+00 4.4985256946E-02 + 1.6331766038E+00 4.4985256946E-02 -2.1568166113E-01 :PRESIO: 8.7954025315E-01 -:PRES: 1.3767420038E-01 -:PRESIG: 9.1192239307E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1224372667E+03 7.4092119743E-01 -:TENST: -3.2410263336E+00 4.2440746381E-05 -:KENST: 5.1652015676E-03 3.4095512004E-06 -:FENST: -3.2461915351E+00 3.9633099993E-05 -:UENST: -3.2454476997E+00 5.0953570170E-05 -:TSENST: -7.4383546597E-04 1.1346101205E-05 -:AVGV: - 4.0360604463E-04 - 4.4065924299E-04 -:MAXV: - 5.8043781071E-04 - 8.1977778936E-04 +:PRES: 1.3767420060E-01 +:PRESIG: 9.1192239309E-01 :MIND: Al - Al: 4.8712957395E+00 Si - Si: 4.7193617820E+00 Al - Si: 4.6814813677E+00 :MDSTEP: 36 -:MDTM: 1.12 +:MDTM: 1.24 :TWIST: 0 :TEL: 1120 -:TIO: 1120.43192350455 +:TIO: 1120.43192350144 :TEN: -3.2411121367E+00 :KEN: 5.1559734335E-03 :KENIG: 5.3222951571E-03 :FEN: -3.2462681101E+00 :UEN: -3.2455424158E+00 :TSEN: -7.2569432151E-04 -:NPT_NP_HAMIL: -1.9998093794E-05 +:NPT_NP_HAMIL: -1.9998093689E-05 :R: 3.5007182683E-01 4.6858166776E-01 2.7487380597E-01 3.9409671119E+00 1.5400277813E+01 4.1651747804E+00 @@ -774,112 +708,99 @@ Al - Si: 4.6814813677E+00 7.9526336864E+00 1.1853730400E+01 1.1795388574E+01 1.1704455646E+01 1.1595879362E+01 7.9179262559E+00 :V: - -9.2588022148E-05 4.7476711992E-04 2.9437427476E-04 - 1.7595798894E-04 -3.4734346242E-05 2.9004814620E-04 + -9.2588022145E-05 4.7476711991E-04 2.9437427476E-04 + 1.7595798894E-04 -3.4734346243E-05 2.9004814620E-04 2.6014049547E-04 -2.0431195277E-04 -3.2357781458E-04 - -1.1725963733E-04 -4.5702904807E-05 -1.9576597017E-04 - 1.8564609763E-04 2.4863721420E-04 -3.4194061248E-05 - -1.6937545635E-04 3.0706714298E-04 -3.5094531115E-05 + -1.1725963733E-04 -4.5702904809E-05 -1.9576597017E-04 + 1.8564609763E-04 2.4863721420E-04 -3.4194061246E-05 + -1.6937545635E-04 3.0706714298E-04 -3.5094531111E-05 -4.3100701803E-04 -3.1184016715E-04 2.0492448665E-04 - 1.7312774096E-05 1.3875263646E-04 2.4586553431E-04 - -1.5598857806E-05 -2.6891067753E-04 2.7009761376E-06 - -1.3269921120E-04 1.5585223993E-05 -2.3673641640E-04 - 3.8937829767E-05 6.6148226654E-05 -2.2150386342E-04 + 1.7312774097E-05 1.3875263646E-04 2.4586553431E-04 + -1.5598857803E-05 -2.6891067753E-04 2.7009761368E-06 + -1.3269921120E-04 1.5585223992E-05 -2.3673641640E-04 + 3.8937829765E-05 6.6148226653E-05 -2.2150386342E-04 1.5222919662E-04 -2.5440303722E-04 2.9624888306E-04 - 3.5349761477E-04 4.2838484508E-05 2.6847892424E-04 - 4.5449622560E-04 2.1785254712E-04 -3.0559898412E-05 + 3.5349761477E-04 4.2838484509E-05 2.6847892424E-04 + 4.5449622560E-04 2.1785254712E-04 -3.0559898413E-05 -3.8704325504E-04 3.7214965546E-04 -1.9889789877E-04 - 8.5031756347E-07 -5.5236271072E-04 -1.6585902401E-05 - 1.9927150241E-04 1.0150871672E-04 1.0564469067E-04 - -2.0894631763E-04 4.5013733480E-05 1.1847231413E-04 - 2.4065212056E-04 -3.0184007425E-04 -6.8564181691E-04 + 8.5031756328E-07 -5.5236271072E-04 -1.6585902402E-05 + 1.9927150242E-04 1.0150871672E-04 1.0564469067E-04 + -2.0894631762E-04 4.5013733481E-05 1.1847231413E-04 + 2.4065212055E-04 -3.0184007424E-04 -6.8564181690E-04 -3.4667718256E-04 5.3647216705E-05 -2.0028941537E-04 2.1584834845E-04 -1.4644271288E-04 1.0570528706E-04 - -3.0323728509E-04 6.1322750413E-05 1.1463001476E-04 + -3.0323728508E-04 6.1322750412E-05 1.1463001477E-04 2.5383331218E-04 2.1909897001E-04 -1.4397185041E-04 - -8.0655411595E-04 9.5157698445E-07 1.6958172663E-04 - 2.0825924346E-04 -1.4343533992E-04 -4.7113216546E-04 - -1.1975445618E-04 -1.8931298014E-04 4.6904002635E-04 - 4.5014997555E-04 -7.8274628959E-05 -1.4758094779E-05 + -8.0655411595E-04 9.5157698347E-07 1.6958172663E-04 + 2.0825924347E-04 -1.4343533991E-04 -4.7113216546E-04 + -1.1975445618E-04 -1.8931298013E-04 4.6904002635E-04 + 4.5014997555E-04 -7.8274628957E-05 -1.4758094781E-05 -2.2520140520E-04 1.3893212309E-04 2.8050210561E-04 - 8.8739115284E-05 5.0952879564E-05 -1.3783154095E-04 - -4.2125751287E-04 -3.3104928005E-04 -4.7446449055E-04 - 3.9122248416E-04 3.0266993844E-04 1.5711572034E-04 + 8.8739115286E-05 5.0952879561E-05 -1.3783154095E-04 + -4.2125751286E-04 -3.3104928005E-04 -4.7446449055E-04 + 3.9122248416E-04 3.0266993843E-04 1.5711572034E-04 1.0168661052E-04 1.3035780010E-05 3.0984173050E-04 :F: - -1.7929867619E-04 -6.1365353279E-03 -1.5527019868E-03 - 1.0517934536E-02 -2.5105057302E-04 -7.2432017527E-03 - -2.4236341675E-02 9.6565402305E-03 -6.8119036600E-03 - 1.1498981679E-02 -1.1057114496E-03 1.1551999521E-02 - -2.1855915825E-03 -6.4842793259E-03 -6.4984422969E-04 - -3.0964008492E-03 -1.5208545489E-04 -9.6659751759E-04 - 1.1453970039E-02 5.3080235351E-03 -2.5099274227E-03 - 1.9113711335E-03 2.0456937456E-03 1.4891749499E-03 - -2.6256530505E-02 -1.5173150997E-03 -1.1039797950E-02 - 1.7019702746E-02 -6.9326658682E-03 2.2619431441E-02 - 2.0992310529E-03 1.9909430240E-03 4.7312576713E-03 - 1.0701724448E-02 8.0178301892E-05 -4.8684479225E-03 - -8.8763164067E-03 3.8928049069E-04 1.3838987462E-04 - -4.7875899715E-03 -4.9641147917E-03 5.0720698413E-03 - 1.4169930776E-02 -8.0751297868E-03 -3.7486821662E-03 - 8.8602401208E-04 2.8043148662E-03 3.1477810391E-03 - 1.2346853916E-02 -6.3451636506E-04 -4.6636095542E-03 - -7.9991537685E-03 1.7663856534E-03 9.9881037426E-03 - 1.0784355850E-03 -5.3919713192E-03 -1.1545578502E-02 - -1.8812638215E-02 1.1550015428E-02 3.1399265518E-03 + -1.7929867612E-04 -6.1365353278E-03 -1.5527019868E-03 + 1.0517934536E-02 -2.5105057292E-04 -7.2432017527E-03 + -2.4236341675E-02 9.6565402307E-03 -6.8119036601E-03 + 1.1498981680E-02 -1.1057114495E-03 1.1551999521E-02 + -2.1855915825E-03 -6.4842793261E-03 -6.4984422977E-04 + -3.0964008493E-03 -1.5208545503E-04 -9.6659751749E-04 + 1.1453970039E-02 5.3080235350E-03 -2.5099274227E-03 + 1.9113711336E-03 2.0456937454E-03 1.4891749500E-03 + -2.6256530505E-02 -1.5173150996E-03 -1.1039797950E-02 + 1.7019702746E-02 -6.9326658681E-03 2.2619431441E-02 + 2.0992310529E-03 1.9909430241E-03 4.7312576714E-03 + 1.0701724448E-02 8.0178302078E-05 -4.8684479227E-03 + -8.8763164066E-03 3.8928049054E-04 1.3838987464E-04 + -4.7875899716E-03 -4.9641147918E-03 5.0720698412E-03 + 1.4169930776E-02 -8.0751297870E-03 -3.7486821661E-03 + 8.8602401219E-04 2.8043148661E-03 3.1477810391E-03 + 1.2346853916E-02 -6.3451636513E-04 -4.6636095541E-03 + -7.9991537686E-03 1.7663856533E-03 9.9881037425E-03 + 1.0784355849E-03 -5.3919713192E-03 -1.1545578502E-02 + -1.8812638215E-02 1.1550015429E-02 3.1399265518E-03 1.6742285299E-02 -2.7463706110E-03 2.3291494894E-03 1.9892494303E-03 1.7012480034E-03 1.4562170811E-02 - -6.9632146444E-04 -2.8953034542E-03 -1.2712450990E-02 - -1.0679459922E-02 -3.5497577320E-03 4.6301385589E-03 - -1.0718840529E-03 4.1669918912E-03 -1.0293661847E-02 - -9.0818865624E-03 1.5318294839E-03 2.2756258171E-03 - 1.2669574742E-02 -5.4922876288E-04 -3.4715998374E-03 - -2.8468051013E-03 -5.4222490181E-03 1.0583508808E-02 + -6.9632146457E-04 -2.8953034541E-03 -1.2712450990E-02 + -1.0679459922E-02 -3.5497577320E-03 4.6301385588E-03 + -1.0718840528E-03 4.1669918912E-03 -1.0293661847E-02 + -9.0818865624E-03 1.5318294840E-03 2.2756258171E-03 + 1.2669574742E-02 -5.4922876294E-04 -3.4715998374E-03 + -2.8468051014E-03 -5.4222490181E-03 1.0583508808E-02 9.2129319956E-03 7.0219418235E-03 -1.1022910802E-02 - -2.4882426629E-02 9.3220968716E-03 -1.8590667739E-03 - 1.2204547157E-02 -6.3889485931E-05 -9.2660665337E-03 - -8.1410316706E-04 -2.4633089232E-03 7.9673213313E-03 + -2.4882426629E-02 9.3220968715E-03 -1.8590667738E-03 + 1.2204547157E-02 -6.3889485885E-05 -9.2660665338E-03 + -8.1410316687E-04 -2.4633089233E-03 7.9673213313E-03 :LATVEC_SCALE: 1.5437520185E+01 1.5437520185E+01 1.5437520185E+01 :STRIO: - -1.0782591634E+00 -3.4459397676E-02 5.2478957751E-02 - -3.4459397676E-02 -6.5369309924E-01 -1.6137324514E-01 - 5.2478957751E-02 -1.6137324514E-01 -8.9693979328E-01 + -1.0782591634E+00 -3.4459397676E-02 5.2478957747E-02 + -3.4459397676E-02 -6.5369309923E-01 -1.6137324514E-01 + 5.2478957747E-02 -1.6137324514E-01 -8.9693979328E-01 :STRESS: - -1.4594484041E+00 -4.6927289720E-01 1.6450849968E+00 - -4.6927289720E-01 1.4653198273E+00 4.7784701966E-02 - 1.6450849968E+00 4.7784701966E-02 -5.4198855472E-02 -:PRESIO: 8.7629735199E-01 -:PRES: 1.6109144088E-02 -:PRESIG: 9.0799346125E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1221030428E+03 1.0079673256E+00 -:TENST: -3.2410406341E+00 5.0234817955E-05 -:KENST: 5.1636635453E-03 4.6384368772E-06 -:FENST: -3.2462042976E+00 4.6080288812E-05 -:UENST: -3.2454634857E+00 5.8391336680E-05 -:TSENST: -7.4081194189E-04 1.2368784622E-05 -:AVGV: - 3.9944526650E-04 - 4.4455709494E-04 -:MAXV: - 5.7258905112E-04 - 8.2418954705E-04 + -1.4594484040E+00 -4.6927289720E-01 1.6450849968E+00 + -4.6927289720E-01 1.4653198274E+00 4.7784701968E-02 + 1.6450849968E+00 4.7784701968E-02 -5.4198855403E-02 +:PRESIO: 8.7629735198E-01 +:PRES: 1.6109144022E-02 +:PRESIG: 9.0799346124E-01 :MIND: Al - Al: 4.8733714740E+00 Si - Si: 4.7164169629E+00 Al - Si: 4.6668340045E+00 :MDSTEP: 37 -:MDTM: 1.13 +:MDTM: 1.19 :TWIST: 0 :TEL: 1120 -:TIO: 1120.48220850088 +:TIO: 1120.48220849206 :TEN: -3.2411328714E+00 :KEN: 5.1562048336E-03 -:KENIG: 5.3225340218E-03 +:KENIG: 5.3225340217E-03 :FEN: -3.2462890762E+00 :UEN: -3.2455656297E+00 :TSEN: -7.2344652570E-04 -:NPT_NP_HAMIL: -2.1261011597E-05 +:NPT_NP_HAMIL: -2.1261011602E-05 :R: 3.4820754709E-01 4.8085080381E-01 2.8248994157E-01 3.9503304221E+00 1.5418447945E+01 4.1774208271E+00 @@ -889,7 +810,7 @@ Al - Si: 4.6668340045E+00 3.7289969869E+00 8.0131842932E+00 3.8256867746E+00 7.2490338587E+00 7.4048826877E+00 1.8903904647E-01 1.1607221495E+01 7.8534521431E+00 4.1025457029E+00 - 5.6752989507E-01 1.5204259343E+01 7.7913913418E+00 + 5.6752989508E-01 1.5204259343E+01 7.7913913418E+00 3.6382895880E+00 3.6219249639E-02 1.1252021839E+01 7.7498517177E+00 6.0898447462E-02 7.8176844248E+00 1.1683046777E+01 1.5211528413E+01 1.1882094956E+01 @@ -898,7 +819,7 @@ Al - Si: 4.6668340045E+00 7.2964624680E+00 8.1215045497E+00 7.5461679450E+00 1.1606024628E+01 7.2136788934E+00 1.1559012986E+01 1.2606139248E-01 3.9739501909E+00 3.9809229917E+00 - 3.7072147550E+00 3.9002693561E+00 2.9788695997E-02 + 3.7072147550E+00 3.9002693561E+00 2.9788695998E-02 7.9353775595E+00 3.6032119191E+00 3.3177525791E+00 1.1384868514E+01 3.8427609293E+00 1.5259689515E+01 3.7276922332E-01 1.1472616047E+01 3.9608392914E+00 @@ -914,112 +835,99 @@ Al - Si: 4.6668340045E+00 7.9723054878E+00 1.1875881783E+01 1.1813749914E+01 1.1721432326E+01 1.1610504908E+01 7.9354873280E+00 :V: - -9.2523802785E-05 4.7088528415E-04 2.9310132200E-04 - 1.8095997632E-04 -3.4802787739E-05 2.8591734706E-04 + -9.2523802782E-05 4.7088528414E-04 2.9310132200E-04 + 1.8095997631E-04 -3.4802787740E-05 2.8591734707E-04 2.4750385807E-04 -1.9910914086E-04 -3.2646756211E-04 - -1.1127444519E-04 -4.6183350572E-05 -1.8962308825E-04 - 1.8423592089E-04 2.4495761754E-04 -3.4464189751E-05 - -1.7065181775E-04 3.0647819621E-04 -3.5522636709E-05 + -1.1127444519E-04 -4.6183350574E-05 -1.8962308825E-04 + 1.8423592089E-04 2.4495761753E-04 -3.4464189749E-05 + -1.7065181775E-04 3.0647819621E-04 -3.5522636706E-05 -4.2452096729E-04 -3.0864733336E-04 2.0331884455E-04 - 1.8246227097E-05 1.3955108306E-04 2.4620505429E-04 - -2.8792523514E-05 -2.6922591227E-04 -2.8618717887E-06 - -1.2390867204E-04 1.2068744953E-05 -2.2495291663E-04 - 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+ -8.7532949117E-03 2.1236123452E-03 1.0674814648E-03 + 1.2136731303E-02 -1.1911095545E-03 -3.3308449950E-03 + -3.0117188126E-03 -5.8562486783E-03 9.9529588846E-03 + 9.3165464226E-03 7.2289779737E-03 -1.0755856301E-02 + -2.4451593347E-02 1.0278836812E-02 -1.2574009594E-03 + 1.0877624393E-02 -3.1477380714E-04 -9.5991183152E-03 + -2.7025106971E-04 -2.7854232782E-03 7.5714504405E-03 :LATVEC_SCALE: 1.5475641860E+01 1.5475641860E+01 1.5475641860E+01 :STRIO: - -1.0829720440E+00 -3.8536759927E-02 5.6783969698E-02 + -1.0829720440E+00 -3.8536759927E-02 5.6783969694E-02 -3.8536759927E-02 -6.3258682418E-01 -1.5800314745E-01 - 5.6783969698E-02 -1.5800314745E-01 -8.9631032605E-01 + 5.6783969694E-02 -1.5800314745E-01 -8.9631032605E-01 :STRESS: -1.1639144218E+00 -4.9996545584E-01 1.6616707013E+00 - -4.9996545584E-01 1.5578040925E+00 5.4531831594E-02 - 1.6616707013E+00 5.4531831594E-02 2.1717868375E-01 -:PRESIO: 8.7062306474E-01 -:PRES: -2.0368945149E-01 -:PRESIG: 9.0180808468E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1217705155E+03 1.0558655820E+00 -:TENST: -3.2410657853E+00 6.1708283137E-05 -:KENST: 5.1621333299E-03 4.8588537832E-06 -:FENST: -3.2462279186E+00 5.7358082657E-05 -:UENST: -3.2454915374E+00 7.0307651622E-05 -:TSENST: -7.3638128440E-04 1.3178171449E-05 -:AVGV: - 3.9137383879E-04 - 4.5229552386E-04 -:MAXV: - 5.5838122646E-04 - 8.3198041064E-04 + -4.9996545584E-01 1.5578040926E+00 5.4531831598E-02 + 1.6616707013E+00 5.4531831598E-02 2.1717868376E-01 +:PRESIO: 8.7062306475E-01 +:PRES: -2.0368945150E-01 +:PRESIG: 9.0180808467E-01 :MIND: Al - Al: 4.8789778578E+00 Si - Si: 4.7099243306E+00 Al - Si: 4.6385892235E+00 :MDSTEP: 39 -:MDTM: 1.12 +:MDTM: 1.17 :TWIST: 0 :TEL: 1120 -:TIO: 1121.57020405231 +:TIO: 1121.57020405724 :TEN: -3.2411652693E+00 :KEN: 5.1612115422E-03 -:KENIG: 5.3277022371E-03 +:KENIG: 5.3277022372E-03 :FEN: -3.2463264808E+00 :UEN: -3.2456030287E+00 -:TSEN: -7.2345209959E-04 -:NPT_NP_HAMIL: -2.3401817104E-05 +:TSEN: -7.2345209960E-04 +:NPT_NP_HAMIL: -2.3401817089E-05 :R: 3.4447877290E-01 5.0514036259E-01 2.9764816024E-01 3.9694019100E+00 1.5454639430E+01 4.2015898655E+00 @@ -1194,112 +1089,99 @@ Al - Si: 4.6385892235E+00 8.0119703075E+00 1.1920058509E+01 1.1850019648E+01 1.1755260786E+01 1.1639555279E+01 7.9708036507E+00 :V: - -9.2178218239E-05 4.6307704287E-04 2.9038747540E-04 - 1.9064707266E-04 -3.5012226598E-05 2.7747281562E-04 + -9.2178218237E-05 4.6307704287E-04 2.9038747541E-04 + 1.9064707266E-04 -3.5012226600E-05 2.7747281562E-04 2.2113665108E-04 -1.8765212638E-04 -3.3197591392E-04 - -9.9190297381E-05 -4.7052507672E-05 -1.7706109267E-04 - 1.8142264727E-04 2.3762456943E-04 -3.5098470186E-05 - -1.7288160044E-04 3.0481431933E-04 -3.6694678141E-05 - -4.1149201032E-04 -3.0222184496E-04 1.9963581580E-04 - 2.0364877933E-05 1.4121420159E-04 2.4728568880E-04 - -5.5143092213E-05 -2.6994855721E-04 -1.4011966486E-05 - -1.0614028949E-04 4.5820974667E-06 -2.0074626458E-04 - 4.2002715417E-05 6.9062323326E-05 -2.1291681235E-04 - 1.6810892803E-04 -2.5296235206E-04 2.8696323821E-04 - 3.3741134259E-04 4.2674085469E-05 2.6723880030E-04 - 4.4509554429E-04 2.0945750789E-04 -2.2391631837E-05 - -3.6324590949E-04 3.5785350317E-04 -2.0393558065E-04 - 2.6748870898E-06 -5.4457645283E-04 -1.1622100379E-05 - 2.1638254756E-04 1.0020658883E-04 9.8079300222E-05 - -2.1975331997E-04 4.7469769825E-05 1.3210054746E-04 - 2.4114655717E-04 -3.0817369003E-04 -6.9848811803E-04 - -3.7217577518E-04 6.9957143996E-05 -1.9428168114E-04 - 2.3812630929E-04 -1.4946936666E-04 1.0842216567E-04 + -9.9190297382E-05 -4.7052507674E-05 -1.7706109267E-04 + 1.8142264727E-04 2.3762456944E-04 -3.5098470185E-05 + -1.7288160044E-04 3.0481431934E-04 -3.6694678138E-05 + -4.1149201033E-04 -3.0222184496E-04 1.9963581580E-04 + 2.0364877934E-05 1.4121420159E-04 2.4728568880E-04 + -5.5143092210E-05 -2.6994855721E-04 -1.4011966487E-05 + -1.0614028950E-04 4.5820974661E-06 -2.0074626458E-04 + 4.2002715415E-05 6.9062323326E-05 -2.1291681236E-04 + 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-3.1506924877E-04 -4.7417238259E-04 + -8.1631137240E-04 -5.1209500194E-06 1.7533801108E-04 + 2.0508218294E-04 -1.3666353857E-04 -4.8319047278E-04 + -1.3202184780E-04 -1.8564980827E-04 4.6892957495E-04 + 4.6568892048E-04 -7.9111204223E-05 -1.9602515930E-05 + -2.2822947668E-04 1.3001879464E-04 2.9386602428E-04 + 1.0167346976E-04 6.1002837869E-05 -1.5285241701E-04 + -4.5471775946E-04 -3.1506924878E-04 -4.7417238259E-04 4.0582863357E-04 3.0076690619E-04 1.4261427115E-04 - 1.0035502766E-04 9.1643987177E-06 3.1941845220E-04 + 1.0035502766E-04 9.1643987179E-06 3.1941845220E-04 :F: - 1.5899296978E-04 -5.8510303106E-03 -1.6664223141E-03 - 1.0050095603E-02 -4.2196550802E-04 -7.4215274058E-03 + 1.5899296967E-04 -5.8510303109E-03 -1.6664223140E-03 + 1.0050095603E-02 -4.2196550834E-04 -7.4215274059E-03 -2.6327020912E-02 1.1680246416E-02 -6.5322911205E-03 - 1.1641609361E-02 -9.5992069534E-04 1.1983456531E-02 - -2.0117755175E-03 -6.2717763942E-03 -8.7703042909E-04 - -2.5654840931E-03 -9.4024136900E-04 -1.6264672359E-03 - 1.1292360303E-02 5.1423336974E-03 -3.2941479506E-03 - 2.4372938190E-03 2.3011500604E-03 2.4892370960E-03 - -2.6272547208E-02 -1.8923470487E-03 -1.1092486672E-02 - 1.7337539488E-02 -7.8323030719E-03 2.3781845033E-02 - 2.3506607791E-03 2.5189330434E-03 5.2357692671E-03 - 1.1833771264E-02 -8.8107371026E-06 -5.5465910533E-03 - -1.0471510905E-02 -7.0655196329E-04 1.5267049047E-04 - -4.2787805501E-03 -4.4192493306E-03 5.7376642758E-03 - 1.4807724811E-02 -8.2656974722E-03 -4.6632006672E-03 - 1.8885191978E-03 3.9801178977E-03 3.4210292929E-03 - 1.2978457273E-02 -3.1349970722E-04 -5.1489120546E-03 - -8.7257472596E-03 2.0532302816E-03 9.5913204399E-03 - 1.5991211047E-03 -5.6670728191E-03 -1.1219126937E-02 - -1.9034938348E-02 1.1237382639E-02 3.9575505734E-03 - 1.5011917917E-02 -2.3690783231E-03 2.1116319247E-03 - 2.2477532139E-03 2.1271338799E-03 1.4362804814E-02 - -1.5240736567E-03 -3.1868239501E-03 -1.1515060819E-02 - -7.8770314076E-03 -5.4758999488E-03 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-1.9034938349E-02 1.1237382639E-02 3.9575505736E-03 + 1.5011917916E-02 -2.3690783232E-03 2.1116319247E-03 + 2.2477532141E-03 2.1271338798E-03 1.4362804814E-02 + -1.5240736565E-03 -3.1868239503E-03 -1.1515060819E-02 + -7.8770314076E-03 -5.4758999488E-03 4.5882623936E-03 + -2.1156599568E-03 4.0715129488E-03 -9.6594469715E-03 + -8.5941573967E-03 2.4468165624E-03 4.7531250439E-04 1.1846169036E-02 -1.5246310070E-03 -3.2704677048E-03 - -3.0958672974E-03 -6.0911529634E-03 9.6011152514E-03 - 9.3926735005E-03 7.2961849395E-03 -1.0657134329E-02 - -2.4171100148E-02 1.0743014048E-02 -9.0031047460E-04 - 1.0199011683E-02 -4.5692015478E-04 -9.7991855868E-03 - -7.9766676147E-06 -2.9430836391E-03 7.4001398373E-03 + -3.0958672975E-03 -6.0911529634E-03 9.6011152514E-03 + 9.3926735003E-03 7.2961849395E-03 -1.0657134329E-02 + -2.4171100147E-02 1.0743014048E-02 -9.0031047469E-04 + 1.0199011684E-02 -4.5692015496E-04 -9.7991855869E-03 + -7.9766680633E-06 -2.9430836390E-03 7.4001398371E-03 :LATVEC_SCALE: 1.5494622488E+01 1.5494622488E+01 1.5494622488E+01 :STRIO: - -1.0848596917E+00 -4.0337565014E-02 5.8580867951E-02 - -4.0337565014E-02 -6.2173676683E-01 -1.5601930221E-01 - 5.8580867951E-02 -1.5601930221E-01 -8.9534707885E-01 + -1.0848596917E+00 -4.0337565015E-02 5.8580867948E-02 + -4.0337565015E-02 -6.2173676684E-01 -1.5601930221E-01 + 5.8580867948E-02 -1.5601930221E-01 -8.9534707886E-01 :STRESS: - -1.0239243921E+00 -5.1574273495E-01 1.6665857891E+00 - -5.1574273495E-01 1.6015593803E+00 5.8222434078E-02 - 1.6665857891E+00 5.8222434078E-02 3.2654270233E-01 -:PRESIO: 8.6731451245E-01 -:PRES: -3.0139256352E-01 + -1.0239243920E+00 -5.1574273494E-01 1.6665857891E+00 + -5.1574273494E-01 1.6015593804E+00 5.8222434077E-02 + 1.6665857891E+00 5.8222434077E-02 3.2654270240E-01 +:PRESIO: 8.6731451246E-01 +:PRES: -3.0139256362E-01 :PRESIG: 8.9890402848E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1217482587E+03 9.9746809398E-01 -:TENST: -3.2410768391E+00 6.6047688757E-05 -:KENST: 5.1620309091E-03 4.5901217969E-06 -:FENST: -3.2462388700E+00 6.2320596850E-05 -:UENST: -3.2455039253E+00 7.4977395556E-05 -:TSENST: -7.3494470831E-04 1.3072038367E-05 -:AVGV: - 3.8727696394E-04 - 4.5589482837E-04 -:MAXV: - 5.5431223821E-04 - 8.3494544669E-04 :MIND: Al - Al: 4.8825029776E+00 Si - Si: 4.7063735669E+00 Al - Si: 4.6250306979E+00 :MDSTEP: 40 -:MDTM: 1.13 +:MDTM: 1.17 :TWIST: 0 :TEL: 1120 -:TIO: 1121.47410145529 +:TIO: 1121.47410147008 :TEN: -3.2411823939E+00 :KEN: 5.1607692999E-03 -:KENIG: 5.3272457289E-03 +:KENIG: 5.3272457290E-03 :FEN: -3.2463431632E+00 :UEN: -3.2456176814E+00 :TSEN: -7.2548184646E-04 -:NPT_NP_HAMIL: -2.4336249262E-05 +:NPT_NP_HAMIL: -2.4336249278E-05 :R: 3.4261716888E-01 5.1715672529E-01 3.0518511355E-01 3.9790932399E+00 1.5472619740E+01 4.2134973347E+00 @@ -1334,96 +1216,83 @@ Al - Si: 4.6250306979E+00 8.0319213681E+00 1.1942046091E+01 1.1867891234E+01 1.1772087292E+01 1.1653946052E+01 7.9885299846E+00 :V: - -9.1884906336E-05 4.5906143216E-04 2.8887700602E-04 - 1.9526265985E-04 -3.5143518033E-05 2.7309651362E-04 - 2.0737829559E-04 -1.8134087978E-04 -3.3449443955E-04 - -9.3103204561E-05 -4.7426611871E-05 -1.7062179307E-04 - 1.7999057130E-04 2.3391898674E-04 -3.5458530950E-05 - -1.7377236795E-04 3.0363584690E-04 -3.7428129111E-05 + -9.1884906334E-05 4.5906143216E-04 2.8887700602E-04 + 1.9526265985E-04 -3.5143518035E-05 2.7309651362E-04 + 2.0737829559E-04 -1.8134087979E-04 -3.3449443955E-04 + -9.3103204562E-05 -4.7426611873E-05 -1.7062179307E-04 + 1.7999057130E-04 2.3391898674E-04 -3.5458530948E-05 + -1.7377236795E-04 3.0363584690E-04 -3.7428129108E-05 -4.0485793376E-04 -2.9893506149E-04 1.9751635784E-04 - 2.1544091118E-05 1.4204525058E-04 2.4796591046E-04 - -6.8234688174E-05 -2.7027600461E-04 -1.9560798429E-05 - -9.7171168692E-05 6.3061903060E-07 -1.8831571733E-04 - 4.3088265576E-05 7.0169920989E-05 -2.0978968074E-04 + 2.1544091119E-05 1.4204525058E-04 2.4796591046E-04 + -6.8234688171E-05 -2.7027600462E-04 -1.9560798430E-05 + -9.7171168694E-05 6.3061902986E-07 -1.8831571733E-04 + 4.3088265574E-05 7.0169920989E-05 -2.0978968074E-04 1.7367413985E-04 -2.5238139428E-04 2.8350836058E-04 - 3.3136171503E-04 4.2219825281E-05 2.6669718877E-04 - 4.4191263314E-04 2.0674921898E-04 -1.9452870886E-05 - -3.5495470251E-04 3.5286643907E-04 -2.0580996471E-04 - 3.6189178761E-06 -5.4131360275E-04 -9.8738917901E-06 - 2.2215543179E-04 9.9823154645E-05 9.5363410891E-05 - -2.2346269680E-04 4.8352423906E-05 1.3643117258E-04 + 3.3136171504E-04 4.2219825282E-05 2.6669718877E-04 + 4.4191263314E-04 2.0674921898E-04 -1.9452870888E-05 + -3.5495470252E-04 3.5286643907E-04 -2.0580996472E-04 + 3.6189178758E-06 -5.4131360276E-04 -9.8738917910E-06 + 2.2215543180E-04 9.9823154647E-05 9.5363410894E-05 + -2.2346269680E-04 4.8352423908E-05 1.3643117258E-04 2.4136150483E-04 -3.1019992445E-04 -7.0229490288E-04 - -3.8051575905E-04 7.5227263742E-05 -1.9191905506E-04 - 2.4483182486E-04 -1.5026865612E-04 1.0919199784E-04 - -2.9680717771E-04 6.4540018786E-05 1.4162957623E-04 - 2.4972431929E-04 2.1154574500E-04 -1.6623064110E-04 - -8.1822997015E-04 -7.7560811200E-06 1.7715016271E-04 - 2.0358490989E-04 -1.3437916110E-04 -4.8674155724E-04 - -1.3587063887E-04 -1.8403742755E-04 4.6807416517E-04 - 4.7033754021E-04 -7.9665117219E-05 -2.1138056192E-05 + -3.8051575905E-04 7.5227263743E-05 -1.9191905506E-04 + 2.4483182486E-04 -1.5026865613E-04 1.0919199785E-04 + -2.9680717771E-04 6.4540018786E-05 1.4162957624E-04 + 2.4972431928E-04 2.1154574500E-04 -1.6623064110E-04 + -8.1822997015E-04 -7.7560811210E-06 1.7715016270E-04 + 2.0358490989E-04 -1.3437916109E-04 -4.8674155725E-04 + -1.3587063887E-04 -1.8403742754E-04 4.6807416517E-04 + 4.7033754021E-04 -7.9665117218E-05 -2.1138056194E-05 -2.2919782474E-04 1.2677352526E-04 2.9782703570E-04 - 1.0597848403E-04 6.4388553366E-05 -1.5765022048E-04 + 1.0597848403E-04 6.4388553364E-05 -1.5765022048E-04 -4.6534948593E-04 -3.0914709465E-04 -4.7351027892E-04 4.0981956322E-04 2.9985001917E-04 1.3754743735E-04 - 1.0011893599E-04 7.7205410829E-06 3.2225640761E-04 + 1.0011893599E-04 7.7205410831E-06 3.2225640761E-04 :F: - 2.5083765812E-04 -5.7076170877E-03 -1.6996610827E-03 - 9.8576694386E-03 -4.7903270224E-04 -7.4743238043E-03 - -2.6986777957E-02 1.2379701373E-02 -6.4099736869E-03 - 1.1623115962E-02 -9.0705471408E-04 1.2086578711E-02 - -1.9205957786E-03 -6.1926776956E-03 -9.6140048138E-04 - -2.3525522601E-03 -1.2595118345E-03 -1.8449131105E-03 - 1.1225783000E-02 5.0477516127E-03 -3.5405907036E-03 - 2.6116007672E-03 2.3940988199E-03 2.8250464733E-03 + 2.5083765792E-04 -5.7076170877E-03 -1.6996610826E-03 + 9.8576694388E-03 -4.7903270227E-04 -7.4743238042E-03 + -2.6986777957E-02 1.2379701373E-02 -6.4099736868E-03 + 1.1623115961E-02 -9.0705471412E-04 1.2086578711E-02 + -1.9205957787E-03 -6.1926776956E-03 -9.6140048128E-04 + -2.3525522599E-03 -1.2595118345E-03 -1.8449131107E-03 + 1.1225783000E-02 5.0477516127E-03 -3.5405907037E-03 + 2.6116007670E-03 2.3940988200E-03 2.8250464734E-03 -2.6193992415E-02 -1.9922407920E-03 -1.1048468453E-02 - 1.7384784532E-02 -8.0965308421E-03 2.4100332494E-02 - 2.4697852835E-03 2.6879664993E-03 5.3909281149E-03 - 1.2211038584E-02 -2.2386765243E-05 -5.7535921687E-03 - -1.1004937821E-02 -1.1335485152E-03 1.7620562931E-04 - -4.1313579761E-03 -4.2159576656E-03 5.9099273812E-03 + 1.7384784533E-02 -8.0965308420E-03 2.4100332493E-02 + 2.4697852835E-03 2.6879664993E-03 5.3909281148E-03 + 1.2211038584E-02 -2.2386765287E-05 -5.7535921686E-03 + -1.1004937821E-02 -1.1335485153E-03 1.7620562925E-04 + -4.1313579759E-03 -4.2159576657E-03 5.9099273814E-03 1.4959122035E-02 -8.2838614572E-03 -4.9690436071E-03 - 2.2434671946E-03 4.3882013338E-03 3.5284651818E-03 - 1.3194063811E-02 -2.2472133199E-04 -5.2928984980E-03 - -8.9729132167E-03 2.1455874331E-03 9.4731334866E-03 - 1.8113917954E-03 -5.7165856755E-03 -1.1150457041E-02 + 2.2434671944E-03 4.3882013338E-03 3.5284651817E-03 + 1.3194063811E-02 -2.2472133204E-04 -5.2928984980E-03 + -8.9729132167E-03 2.1455874331E-03 9.4731334867E-03 + 1.8113917958E-03 -5.7165856756E-03 -1.1150457041E-02 -1.9073668459E-02 1.1083529346E-02 4.2534051901E-03 - 1.4369887603E-02 -2.1978483021E-03 1.9984176880E-03 - 2.3070671286E-03 2.2743801245E-03 1.4310148642E-02 - -1.7714888747E-03 -3.2750864869E-03 -1.1093465524E-02 - -6.9607574704E-03 -6.1233991029E-03 4.6029419277E-03 - -2.4704052171E-03 4.0168152689E-03 -9.4534951974E-03 - -8.4389774528E-03 2.7872822211E-03 -1.0825213536E-04 - 1.1543355494E-02 -1.8653731683E-03 -3.2187916912E-03 - -3.1826411815E-03 -6.3420929121E-03 9.2309454105E-03 - 9.4834692710E-03 7.3388241209E-03 -1.0584404646E-02 - -2.3845075783E-02 1.1198079915E-02 -5.0840513954E-04 - 9.5149677891E-03 -6.0904139543E-04 -1.0022749302E-02 - 2.4473451500E-04 -3.0976496218E-03 7.2484099430E-03 + 1.4369887603E-02 -2.1978483021E-03 1.9984176878E-03 + 2.3070671288E-03 2.2743801245E-03 1.4310148642E-02 + -1.7714888745E-03 -3.2750864868E-03 -1.1093465525E-02 + -6.9607574707E-03 -6.1233991029E-03 4.6029419278E-03 + -2.4704052174E-03 4.0168152689E-03 -9.4534951974E-03 + -8.4389774525E-03 2.7872822211E-03 -1.0825213535E-04 + 1.1543355494E-02 -1.8653731683E-03 -3.2187916911E-03 + -3.1826411817E-03 -6.3420929121E-03 9.2309454104E-03 + 9.4834692708E-03 7.3388241210E-03 -1.0584404646E-02 + -2.3845075783E-02 1.1198079915E-02 -5.0840513964E-04 + 9.5149677893E-03 -6.0904139546E-04 -1.0022749302E-02 + 2.4473451478E-04 -3.0976496219E-03 7.2484099431E-03 :LATVEC_SCALE: 1.5513524313E+01 1.5513524313E+01 1.5513524313E+01 :STRIO: - -1.0862350719E+00 -4.1952791389E-02 6.0157677847E-02 - -4.1952791389E-02 -6.1060582513E-01 -1.5380555867E-01 - 6.0157677847E-02 -1.5380555867E-01 -8.9380646520E-01 + -1.0862350719E+00 -4.1952791389E-02 6.0157677844E-02 + -4.1952791389E-02 -6.1060582514E-01 -1.5380555867E-01 + 6.0157677844E-02 -1.5380555867E-01 -8.9380646521E-01 :STRESS: - -8.8871620178E-01 -5.3169020725E-01 1.6694460835E+00 - -5.3169020725E-01 1.6429326162E+00 6.1947274406E-02 - 1.6694460835E+00 6.1947274406E-02 4.1875776716E-01 -:PRESIO: 8.6354912074E-01 -:PRES: -3.9099139387E-01 -:PRESIG: 8.9554558855E-01 -:TELST: 1.1200000000E+03 0.0000000000E+00 -:TIOST: 1.1217208429E+03 9.4984890055E-01 -:TENST: -3.2410873946E+00 7.0205644027E-05 -:KENST: 5.1619047482E-03 4.3709890759E-06 -:FENST: -3.2462492993E+00 6.6891018824E-05 -:UENST: -3.2455153009E+00 7.8892922628E-05 -:TSENST: -7.3399842212E-04 1.2722007949E-05 -:AVGV: - 3.8311580357E-04 - 4.5926500283E-04 -:MAXV: - 5.5011831375E-04 - 8.3722316081E-04 + -8.8871620184E-01 -5.3169020725E-01 1.6694460834E+00 + -5.3169020725E-01 1.6429326162E+00 6.1947274409E-02 + 1.6694460834E+00 6.1947274409E-02 4.1875776713E-01 +:PRESIO: 8.6354912075E-01 +:PRES: -3.9099139382E-01 +:PRESIG: 8.9554558856E-01 :MIND: Al - Al: 4.8865078585E+00 Si - Si: 4.7026232687E+00 diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout index a55f2d9d..0c151869 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:29:03 2023 * +* Start time: Mon Jun 24 19:46:47 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -111,6 +111,7 @@ Pseudocharge radii of atom type 2 : 8.02 8.02 8.02 (x, y, z dir) Number of atoms of type 2 : 16 Estimated total memory usage : 349.47 MB Estimated memory per processor : 7.28 MB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -124,26 +125,26 @@ Mesh spacing : 0.356373 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2361523069E+00 1.290E-01 0.403 -2 -3.2426116274E+00 4.311E-02 0.111 -3 -3.2445871023E+00 1.977E-02 0.109 -4 -3.2454754190E+00 1.440E-02 0.108 -5 -3.2458656422E+00 9.557E-03 0.109 -6 -3.2460190138E+00 4.649E-03 0.109 -7 -3.2460737092E+00 1.740E-03 0.107 -8 -3.2460922332E+00 1.183E-03 0.107 -9 -3.2460980671E+00 5.558E-04 0.106 -10 -3.2460999404E+00 4.472E-04 0.105 -11 -3.2461005508E+00 2.870E-04 0.104 -12 -3.2461007422E+00 1.699E-04 0.105 -13 -3.2461008024E+00 2.975E-05 0.102 -14 -3.2461008247E+00 2.039E-05 0.103 -15 -3.2461008320E+00 9.520E-06 0.103 -16 -3.2461008347E+00 1.977E-06 0.101 -17 -3.2461008356E+00 3.114E-06 0.101 -18 -3.2461008358E+00 1.413E-06 0.100 -19 -3.2461008361E+00 1.611E-06 0.101 -20 -3.2461008362E+00 2.554E-07 0.100 +1 -3.2361523069E+00 1.290E-01 0.487 +2 -3.2426116274E+00 4.311E-02 0.116 +3 -3.2445871023E+00 1.977E-02 0.114 +4 -3.2454754190E+00 1.440E-02 0.113 +5 -3.2458656422E+00 9.557E-03 0.114 +6 -3.2460190138E+00 4.649E-03 0.113 +7 -3.2460737092E+00 1.740E-03 0.111 +8 -3.2460922332E+00 1.183E-03 0.113 +9 -3.2460980671E+00 5.558E-04 0.110 +10 -3.2460999404E+00 4.472E-04 0.110 +11 -3.2461005508E+00 2.870E-04 0.109 +12 -3.2461007422E+00 1.699E-04 0.108 +13 -3.2461008024E+00 2.975E-05 0.107 +14 -3.2461008247E+00 2.039E-05 0.106 +15 -3.2461008320E+00 9.520E-06 0.107 +16 -3.2461008347E+00 1.977E-06 0.104 +17 -3.2461008356E+00 3.114E-06 0.106 +18 -3.2461008358E+00 1.413E-06 0.104 +19 -3.2461008361E+00 1.611E-06 0.104 +20 -3.2461008362E+00 2.554E-07 0.104 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -157,11 +158,11 @@ Self and correction energy : -1.6501144711E+02 (Ha) Fermi level : 1.9816710044E-01 (Ha) RMS force : 1.3281979968E-02 (Ha/Bohr) Maximum force : 2.7073178910E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) +Time for force calculation : 0.063 (sec) Pressure : 8.3686531468E-01 (GPa) Maximum stress : 2.4727570484E+00 (GPa) Time for stress calculation : 0.109 (sec) -MD step time : 2.625 (sec) +MD step time : 2.838 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -175,16 +176,16 @@ Mesh spacing : 0.356806 (Bohr) Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462041586E+00 1.454E-02 0.114 -2 -3.2461373000E+00 5.052E-03 0.108 -3 -3.2461341093E+00 1.791E-03 0.106 -4 -3.2461336062E+00 8.299E-04 0.107 -5 -3.2461334624E+00 1.042E-04 0.105 -6 -3.2461334608E+00 2.661E-05 0.103 -7 -3.2461334590E+00 9.165E-06 0.102 -8 -3.2461334609E+00 3.433E-06 0.102 -9 -3.2461334600E+00 9.727E-07 0.100 -10 -3.2461334603E+00 3.340E-07 0.099 +1 -3.2462041586E+00 1.454E-02 0.120 +2 -3.2461373000E+00 5.052E-03 0.112 +3 -3.2461341093E+00 1.791E-03 0.111 +4 -3.2461336062E+00 8.299E-04 0.110 +5 -3.2461334624E+00 1.042E-04 0.108 +6 -3.2461334608E+00 2.661E-05 0.108 +7 -3.2461334590E+00 9.165E-06 0.106 +8 -3.2461334609E+00 3.433E-06 0.106 +9 -3.2461334600E+00 9.727E-07 0.103 +10 -3.2461334603E+00 3.340E-07 0.102 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -197,16 +198,16 @@ Self and correction energy : -1.6501143885E+02 (Ha) -Entropy*kb*T : -2.4364523326E-02 (Ha) Fermi level : 1.9705991656E-01 (Ha) RMS force : 1.3338510628E-02 (Ha/Bohr) -Maximum force : 2.7433784700E-02 (Ha/Bohr) +Maximum force : 2.7433784699E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) Pressure : 6.8725688823E-01 (GPa) -Maximum stress : 2.2913279622E+00 (GPa) -Time for stress calculation : 0.105 (sec) -MD step time : 1.249 (sec) +Maximum stress : 2.2913279623E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.306 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3614506854983 15.3614506854983 15.3614506854983 +LATVEC_SCALE: 15.3614506854982 15.3614506854982 15.3614506854982 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -216,16 +217,16 @@ Mesh spacing : 0.357243 (Bohr) Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462356341E+00 1.459E-02 0.116 -2 -3.2461681541E+00 4.982E-03 0.107 -3 -3.2461651117E+00 1.718E-03 0.106 -4 -3.2461646706E+00 8.241E-04 0.106 -5 -3.2461645289E+00 1.051E-04 0.104 -6 -3.2461645274E+00 2.718E-05 0.102 -7 -3.2461645256E+00 8.945E-06 0.102 -8 -3.2461645275E+00 3.365E-06 0.100 -9 -3.2461645265E+00 9.723E-07 0.102 -10 -3.2461645268E+00 3.395E-07 0.101 +1 -3.2462356341E+00 1.459E-02 0.118 +2 -3.2461681541E+00 4.982E-03 0.113 +3 -3.2461651117E+00 1.718E-03 0.111 +4 -3.2461646706E+00 8.241E-04 0.110 +5 -3.2461645289E+00 1.051E-04 0.110 +6 -3.2461645274E+00 2.718E-05 0.107 +7 -3.2461645256E+00 8.945E-06 0.105 +8 -3.2461645275E+00 3.365E-06 0.104 +9 -3.2461645265E+00 9.723E-07 0.103 +10 -3.2461645268E+00 3.395E-07 0.102 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -237,13 +238,13 @@ Exchange correlation energy : -4.1698256089E+01 (Ha) Self and correction energy : -1.6501143069E+02 (Ha) -Entropy*kb*T : -2.4031918542E-02 (Ha) Fermi level : 1.9594044907E-01 (Ha) -RMS force : 1.3386946779E-02 (Ha/Bohr) -Maximum force : 2.7748357467E-02 (Ha/Bohr) +RMS force : 1.3386946780E-02 (Ha/Bohr) +Maximum force : 2.7748357464E-02 (Ha/Bohr) Time for force calculation : 0.062 (sec) -Pressure : 5.4177307050E-01 (GPa) -Maximum stress : 2.1146822361E+00 (GPa) +Pressure : 5.4177307070E-01 (GPa) +Maximum stress : 2.1146822363E+00 (GPa) Time for stress calculation : 0.105 (sec) -MD step time : 1.249 (sec) +MD step time : 1.304 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -257,15 +258,15 @@ Mesh spacing : 0.357683 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2461923464E+00 1.089E-03 0.108 -2 -3.2461936230E+00 2.044E-04 0.105 -3 -3.2461936596E+00 8.710E-05 0.135 -4 -3.2461936621E+00 3.536E-05 0.103 -5 -3.2461936626E+00 1.959E-05 0.104 -6 -3.2461936626E+00 5.723E-06 0.102 -7 -3.2461936627E+00 2.452E-06 0.104 -8 -3.2461936628E+00 8.478E-07 0.099 -9 -3.2461936629E+00 2.533E-07 0.098 +1 -3.2461923464E+00 1.089E-03 0.113 +2 -3.2461936230E+00 2.044E-04 0.109 +3 -3.2461936596E+00 8.710E-05 0.107 +4 -3.2461936621E+00 3.536E-05 0.107 +5 -3.2461936626E+00 1.959E-05 0.105 +6 -3.2461936626E+00 5.723E-06 0.104 +7 -3.2461936627E+00 2.452E-06 0.103 +8 -3.2461936628E+00 8.478E-07 0.102 +9 -3.2461936629E+00 2.533E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -280,10 +281,10 @@ Fermi level : 1.9481027679E-01 (Ha) RMS force : 1.3428333842E-02 (Ha/Bohr) Maximum force : 2.8015672481E-02 (Ha/Bohr) Time for force calculation : 0.062 (sec) -Pressure : 4.0120858935E-01 (GPa) -Maximum stress : 1.9430353677E+00 (GPa) -Time for stress calculation : 0.105 (sec) -MD step time : 1.159 (sec) +Pressure : 4.0120858944E-01 (GPa) +Maximum stress : 1.9430353678E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.172 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -297,15 +298,15 @@ Mesh spacing : 0.358125 (Bohr) Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462183222E+00 1.871E-03 0.107 -2 -3.2462205930E+00 2.227E-04 0.104 -3 -3.2462206316E+00 8.909E-05 0.104 -4 -3.2462206342E+00 3.160E-05 0.102 -5 -3.2462206345E+00 1.284E-05 0.103 -6 -3.2462206351E+00 5.728E-06 0.101 -7 -3.2462206350E+00 2.225E-06 0.100 -8 -3.2462206344E+00 5.243E-07 0.098 -9 -3.2462206347E+00 2.989E-07 0.098 +1 -3.2462183222E+00 1.871E-03 0.112 +2 -3.2462205930E+00 2.227E-04 0.108 +3 -3.2462206316E+00 8.909E-05 0.107 +4 -3.2462206342E+00 3.160E-05 0.107 +5 -3.2462206345E+00 1.284E-05 0.105 +6 -3.2462206351E+00 5.728E-06 0.105 +7 -3.2462206350E+00 2.225E-06 0.104 +8 -3.2462206344E+00 5.243E-07 0.103 +9 -3.2462206347E+00 2.989E-07 0.100 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -319,11 +320,11 @@ Self and correction energy : -1.6501141561E+02 (Ha) Fermi level : 1.9367096514E-01 (Ha) RMS force : 1.3463858003E-02 (Ha/Bohr) Maximum force : 2.8234295493E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 2.6626763015E-01 (GPa) -Maximum stress : 1.7765350691E+00 (GPa) -Time for stress calculation : 0.107 (sec) -MD step time : 1.121 (sec) +Time for force calculation : 0.062 (sec) +Pressure : 2.6626762993E-01 (GPa) +Maximum stress : 1.7765350689E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.172 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -337,15 +338,15 @@ Mesh spacing : 0.358568 (Bohr) Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462430661E+00 1.894E-03 0.107 -2 -3.2462453512E+00 2.353E-04 0.105 -3 -3.2462453898E+00 1.186E-04 0.134 -4 -3.2462453909E+00 4.573E-05 0.103 -5 -3.2462453912E+00 1.982E-05 0.103 -6 -3.2462453912E+00 4.531E-06 0.102 -7 -3.2462453913E+00 2.812E-06 0.100 -8 -3.2462453909E+00 1.173E-06 0.099 -9 -3.2462453910E+00 3.130E-07 0.097 +1 -3.2462430661E+00 1.894E-03 0.114 +2 -3.2462453512E+00 2.353E-04 0.110 +3 -3.2462453898E+00 1.186E-04 0.109 +4 -3.2462453909E+00 4.573E-05 0.107 +5 -3.2462453912E+00 1.982E-05 0.107 +6 -3.2462453912E+00 4.531E-06 0.105 +7 -3.2462453913E+00 2.812E-06 0.104 +8 -3.2462453909E+00 1.173E-06 0.103 +9 -3.2462453910E+00 3.130E-07 0.102 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -359,15 +360,15 @@ Self and correction energy : -1.6501140829E+02 (Ha) Fermi level : 1.9252436011E-01 (Ha) RMS force : 1.3494940816E-02 (Ha/Bohr) Maximum force : 2.8620192053E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 1.3767420038E-01 (GPa) -Maximum stress : 1.6331766039E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.154 (sec) +Time for force calculation : 0.062 (sec) +Pressure : 1.3767420060E-01 (GPa) +Maximum stress : 1.6331766038E+00 (GPa) +Time for stress calculation : 0.110 (sec) +MD step time : 1.186 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.437520185204 15.437520185204 15.437520185204 +LATVEC_SCALE: 15.4375201852041 15.4375201852041 15.4375201852041 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -377,15 +378,15 @@ Mesh spacing : 0.359012 (Bohr) Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462657425E+00 1.893E-03 0.107 -2 -3.2462680682E+00 2.267E-04 0.104 -3 -3.2462681070E+00 9.395E-05 0.103 -4 -3.2462681094E+00 3.354E-05 0.105 -5 -3.2462681098E+00 1.553E-05 0.102 -6 -3.2462681100E+00 5.905E-06 0.100 -7 -3.2462681103E+00 2.421E-06 0.101 -8 -3.2462681101E+00 7.592E-07 0.099 -9 -3.2462681101E+00 2.181E-07 0.098 +1 -3.2462657425E+00 1.893E-03 0.115 +2 -3.2462680682E+00 2.267E-04 0.109 +3 -3.2462681070E+00 9.395E-05 0.135 +4 -3.2462681094E+00 3.354E-05 0.106 +5 -3.2462681098E+00 1.553E-05 0.106 +6 -3.2462681100E+00 5.905E-06 0.104 +7 -3.2462681103E+00 2.421E-06 0.104 +8 -3.2462681101E+00 7.592E-07 0.103 +9 -3.2462681101E+00 2.181E-07 0.102 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -399,15 +400,15 @@ Self and correction energy : -1.6501140090E+02 (Ha) Fermi level : 1.9137255776E-01 (Ha) RMS force : 1.3523182269E-02 (Ha/Bohr) Maximum force : 2.9143967065E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : 1.6109144088E-02 (GPa) +Time for force calculation : 0.077 (sec) +Pressure : 1.6109144022E-02 (GPa) Maximum stress : 1.6450849968E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.122 (sec) +Time for stress calculation : 0.122 (sec) +MD step time : 1.242 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4566003463409 15.4566003463409 15.4566003463409 +LATVEC_SCALE: 15.4566003463412 15.4566003463412 15.4566003463412 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -417,15 +418,15 @@ Mesh spacing : 0.359456 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462867289E+00 1.886E-03 0.108 -2 -3.2462890350E+00 2.343E-04 0.105 -3 -3.2462890738E+00 1.025E-04 0.104 -4 -3.2462890757E+00 3.972E-05 0.103 -5 -3.2462890763E+00 1.930E-05 0.103 -6 -3.2462890759E+00 5.315E-06 0.102 -7 -3.2462890765E+00 2.532E-06 0.100 -8 -3.2462890763E+00 9.401E-07 0.099 -9 -3.2462890762E+00 2.690E-07 0.098 +1 -3.2462867289E+00 1.886E-03 0.125 +2 -3.2462890350E+00 2.343E-04 0.108 +3 -3.2462890738E+00 1.025E-04 0.107 +4 -3.2462890757E+00 3.972E-05 0.107 +5 -3.2462890763E+00 1.930E-05 0.106 +6 -3.2462890759E+00 5.315E-06 0.104 +7 -3.2462890765E+00 2.532E-06 0.105 +8 -3.2462890763E+00 9.401E-07 0.104 +9 -3.2462890762E+00 2.690E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -439,15 +440,15 @@ Self and correction energy : -1.6501139329E+02 (Ha) Fermi level : 1.9021777113E-01 (Ha) RMS force : 1.3550237037E-02 (Ha/Bohr) Maximum force : 2.9625486205E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : -9.7818430625E-02 (GPa) -Maximum stress : 1.6545438891E+00 (GPa) +Time for force calculation : 0.061 (sec) +Pressure : -9.7818430572E-02 (GPa) +Maximum stress : 1.6545438890E+00 (GPa) Time for stress calculation : 0.107 (sec) -MD step time : 1.127 (sec) +MD step time : 1.194 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4756418603132 15.4756418603132 15.4756418603132 +LATVEC_SCALE: 15.4756418603136 15.4756418603136 15.4756418603136 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -457,15 +458,15 @@ Mesh spacing : 0.359899 (Bohr) Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463061285E+00 1.871E-03 0.109 -2 -3.2463084451E+00 2.254E-04 0.104 -3 -3.2463084845E+00 1.032E-04 0.105 -4 -3.2463084865E+00 4.000E-05 0.103 -5 -3.2463084869E+00 1.998E-05 0.103 -6 -3.2463084867E+00 4.742E-06 0.101 -7 -3.2463084870E+00 2.362E-06 0.099 -8 -3.2463084868E+00 8.547E-07 0.101 -9 -3.2463084872E+00 2.823E-07 0.098 +1 -3.2463061285E+00 1.871E-03 0.113 +2 -3.2463084451E+00 2.254E-04 0.108 +3 -3.2463084845E+00 1.032E-04 0.110 +4 -3.2463084865E+00 4.000E-05 0.106 +5 -3.2463084869E+00 1.998E-05 0.105 +6 -3.2463084867E+00 4.742E-06 0.104 +7 -3.2463084870E+00 2.362E-06 0.104 +8 -3.2463084868E+00 8.547E-07 0.103 +9 -3.2463084872E+00 2.823E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -479,15 +480,15 @@ Self and correction energy : -1.6501138571E+02 (Ha) Fermi level : 1.8906214635E-01 (Ha) RMS force : 1.3577771406E-02 (Ha/Bohr) Maximum force : 3.0063144578E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : -2.0368945149E-01 (GPa) +Time for force calculation : 0.063 (sec) +Pressure : -2.0368945150E-01 (GPa) Maximum stress : 1.6616707013E+00 (GPa) -Time for stress calculation : 0.105 (sec) -MD step time : 1.124 (sec) +Time for stress calculation : 0.110 (sec) +MD step time : 1.183 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4946224878525 15.4946224878525 15.4946224878525 +LATVEC_SCALE: 15.4946224878529 15.4946224878529 15.4946224878529 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -497,15 +498,15 @@ Mesh spacing : 0.36034 (Bohr) Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463240851E+00 1.887E-03 0.109 -2 -3.2463264391E+00 2.388E-04 0.106 -3 -3.2463264780E+00 1.008E-04 0.103 -4 -3.2463264801E+00 3.683E-05 0.103 -5 -3.2463264806E+00 1.824E-05 0.102 -6 -3.2463264805E+00 5.587E-06 0.100 -7 -3.2463264809E+00 2.591E-06 0.100 -8 -3.2463264808E+00 8.932E-07 0.099 -9 -3.2463264808E+00 2.204E-07 0.098 +1 -3.2463240851E+00 1.887E-03 0.112 +2 -3.2463264391E+00 2.388E-04 0.107 +3 -3.2463264780E+00 1.008E-04 0.106 +4 -3.2463264801E+00 3.683E-05 0.106 +5 -3.2463264806E+00 1.824E-05 0.106 +6 -3.2463264805E+00 5.587E-06 0.105 +7 -3.2463264809E+00 2.591E-06 0.104 +8 -3.2463264808E+00 8.932E-07 0.103 +9 -3.2463264808E+00 2.204E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -520,14 +521,14 @@ Fermi level : 1.8790756845E-01 (Ha) RMS force : 1.3607346808E-02 (Ha/Bohr) Maximum force : 3.0455071829E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) -Pressure : -3.0139256352E-01 (GPa) +Pressure : -3.0139256362E-01 (GPa) Maximum stress : 1.6665857891E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.123 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.177 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.513524312836 15.513524312836 15.513524312836 +LATVEC_SCALE: 15.5135243128363 15.5135243128363 15.5135243128363 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -537,15 +538,15 @@ Mesh spacing : 0.36078 (Bohr) Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463407757E+00 1.865E-03 0.107 -2 -3.2463431206E+00 2.261E-04 0.103 -3 -3.2463431600E+00 9.336E-05 0.104 -4 -3.2463431625E+00 3.305E-05 0.103 -5 -3.2463431629E+00 1.345E-05 0.102 -6 -3.2463431628E+00 4.805E-06 0.101 -7 -3.2463431631E+00 2.038E-06 0.100 -8 -3.2463431628E+00 6.886E-07 0.098 -9 -3.2463431632E+00 2.734E-07 0.102 +1 -3.2463407757E+00 1.865E-03 0.113 +2 -3.2463431206E+00 2.261E-04 0.108 +3 -3.2463431600E+00 9.336E-05 0.108 +4 -3.2463431625E+00 3.305E-05 0.106 +5 -3.2463431629E+00 1.345E-05 0.105 +6 -3.2463431628E+00 4.805E-06 0.105 +7 -3.2463431631E+00 2.038E-06 0.103 +8 -3.2463431628E+00 6.886E-07 0.102 +9 -3.2463431632E+00 2.734E-07 0.101 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -559,15 +560,15 @@ Self and correction energy : -1.6501137131E+02 (Ha) Fermi level : 1.8675587377E-01 (Ha) RMS force : 1.3640376113E-02 (Ha/Bohr) Maximum force : 3.0799522256E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : -3.9099139387E-01 (GPa) -Maximum stress : 1.6694460835E+00 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 1.135 (sec) +Time for force calculation : 0.061 (sec) +Pressure : -3.9099139382E-01 (GPa) +Maximum stress : 1.6694460834E+00 (GPa) +Time for stress calculation : 0.109 (sec) +MD step time : 1.173 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.223 sec +Total walltime : 15.010 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd index 3d7a8881..05a48a88 100644 --- a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd +++ b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd @@ -22,23 +22,22 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 51.37 +:MDTM: 60.08 :TWIST: 0 :TEL: 2400 :TIO: 2400 -:TEN: -2.6048845451E+00 +:TEN: -2.6048845452E+00 :KEN: 1.0830495547E-02 :KENIG: 1.1400521628E-02 :FEN: -2.6157150407E+00 :UEN: -2.6085105467E+00 -:TSEN: -7.2044940190E-03 +:TSEN: -7.2044939770E-03 :NPT_NP_HAMIL: 0.0000000000E+00 :R: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -83,988 +82,858 @@ 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 :F: - -3.1866112410E-03 1.4701996285E-07 3.2888421428E-04 - -3.1867954752E-03 1.5032278399E-07 -3.2888430364E-04 - 1.1727401397E-02 1.4929994354E-07 -1.0380454690E-07 - 1.2514166480E-02 -2.4253928969E-04 1.2605254437E-04 - 1.2514171161E-02 -2.4255644261E-04 -1.2589451114E-04 - 1.3273613148E-02 -5.5095012887E-05 -1.6492650194E-07 - 1.2514164670E-02 2.4239751540E-04 1.2604727844E-04 - 1.2514157001E-02 2.4240861010E-04 -1.2588934881E-04 - 1.3273633099E-02 5.4946826323E-05 -1.6576477695E-07 - 3.1913551821E-03 1.4562972524E-07 3.2898805591E-04 - 3.1910260354E-03 1.4386503916E-07 -3.2899910375E-04 - -1.1727584153E-02 1.5102972544E-07 -9.5691887420E-08 - -1.2514215906E-02 -2.4258730012E-04 1.2600913057E-04 - -1.2514203315E-02 -2.4260605839E-04 -1.2584865376E-04 - -1.3273582827E-02 -5.5074605892E-05 -1.6528191973E-07 - -1.2514189615E-02 2.4244806913E-04 1.2600623858E-04 - -1.2514186081E-02 2.4246230788E-04 -1.2585031921E-04 - -1.3273617289E-02 5.4921771220E-05 -1.6416205399E-07 - -4.5822993346E-06 6.0336433704E-09 1.1883406359E-02 - -4.1199725805E-06 -1.9591284247E-08 -1.1883167949E-02 + -3.1866105367E-03 1.4699149296E-07 3.2888340576E-04 + -3.1867928931E-03 1.5036155246E-07 -3.2888236129E-04 + 1.1727402617E-02 1.4924476618E-07 -1.0457529758E-07 + 1.2514165764E-02 -2.4253991593E-04 1.2605126089E-04 + 1.2514170596E-02 -2.4255737336E-04 -1.2589251178E-04 + 1.3273613867E-02 -5.5095418734E-05 -1.6524497619E-07 + 1.2514164926E-02 2.4239740105E-04 1.2604544471E-04 + 1.2514157248E-02 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-4.7335535284E-04 1.4107288298E-04 + -4.3954693254E-04 -1.5107375982E-05 -6.2281894608E-04 + 5.6747784848E-05 8.8945281505E-06 -3.1004214932E-04 + 8.9212652632E-06 -4.8377140089E-04 4.4627145423E-04 + 4.5467498176E-04 -4.0433615783E-05 3.8508850449E-04 + 6.8602604166E-04 3.3852689425E-04 -5.1193702722E-05 + -7.9186318431E-04 5.8009294737E-04 -3.0675336922E-04 + -2.6712914601E-05 -8.4141167919E-04 -5.3116586397E-05 + -4.1528290649E-04 6.0029914308E-04 -2.4001603936E-05 + -2.4448233056E-04 8.3120215505E-06 -4.3135030994E-04 + 2.3807309597E-04 1.7673351699E-04 5.0621065571E-04 + -3.9314499965E-04 -3.6477459259E-05 -3.5810526913E-04 :F: - -3.8203517519E-03 6.6461881408E-03 1.8855504875E-03 - -4.8746898399E-04 -2.9345854316E-03 2.3053444596E-03 - 1.1566165765E-02 -3.2743901624E-03 -3.6731908639E-03 - 1.0166688068E-02 -1.9100812362E-03 -1.2572688233E-03 - 1.1623167933E-02 1.9400218820E-03 1.8126878637E-03 - 1.5108230540E-02 5.3630070600E-03 7.4456292733E-04 - 9.8145175124E-03 -5.2428301410E-03 1.1904391710E-04 - 1.4366518635E-02 1.0643769256E-03 2.6047078725E-04 - 1.4374111190E-02 -1.7371783980E-03 -1.1403857315E-03 - -3.2744234271E-03 3.5375043483E-03 -4.2339903538E-03 - 7.2742542791E-03 -2.9336360420E-03 -1.5777447683E-03 - -1.1617644235E-02 -4.6050151920E-03 5.0035294051E-03 - -1.0459053161E-02 1.8993232276E-03 2.8476974781E-03 - -1.1076569957E-02 -1.3368692160E-03 -2.2426741667E-04 - -1.4973479435E-02 5.1291138254E-03 -3.6812654412E-03 - -1.0538253713E-02 -4.8918012930E-03 1.4531982180E-03 - -1.3977052287E-02 3.3013053560E-03 1.1898502778E-03 - -1.4807479923E-02 -2.7463417961E-04 -2.1736625126E-03 - 5.4798349396E-03 -4.0804343332E-04 1.6145506127E-02 - -4.7417119872E-03 6.6822395948E-04 -1.5805666037E-02 + -3.8203517115E-03 6.6461881605E-03 1.8855504866E-03 + -4.8746892269E-04 -2.9345854436E-03 2.3053444767E-03 + 1.1566165723E-02 -3.2743901761E-03 -3.6731908818E-03 + 1.0166688075E-02 -1.9100812172E-03 -1.2572688402E-03 + 1.1623167988E-02 1.9400218941E-03 1.8126879041E-03 + 1.5108230565E-02 5.3630070893E-03 7.4456291820E-04 + 9.8145174813E-03 -5.2428301635E-03 1.1904389657E-04 + 1.4366518690E-02 1.0643769318E-03 2.6047081647E-04 + 1.4374111204E-02 -1.7371784080E-03 -1.1403857477E-03 + -3.2744234411E-03 3.5375043489E-03 -4.2339903555E-03 + 7.2742542487E-03 -2.9336360632E-03 -1.5777447631E-03 + -1.1617644189E-02 -4.6050152131E-03 5.0035294016E-03 + -1.0459053170E-02 1.8993232571E-03 2.8476974835E-03 + -1.1076569913E-02 -1.3368692051E-03 -2.2426738879E-04 + -1.4973479463E-02 5.1291138565E-03 -3.6812654664E-03 + -1.0538253759E-02 -4.8918013153E-03 1.4531982072E-03 + -1.3977052333E-02 3.3013053653E-03 1.1898503135E-03 + -1.4807479971E-02 -2.7463417756E-04 -2.1736625304E-03 + 5.4798348590E-03 -4.0804348732E-04 1.6145506098E-02 + -4.7417119600E-03 6.6822396650E-04 -1.5805666028E-02 :LATVEC_SCALE: 1.8897235388E+01 1.8897235388E+01 1.8897232711E+01 :STRIO: - -7.2133187763E-01 9.9838036980E-02 -1.4899018621E-01 - 9.9838036980E-02 -7.3571115933E-01 2.6182436198E-02 - -1.4899018621E-01 2.6182436198E-02 -4.9154570225E-01 + -7.2133187944E-01 9.9838037106E-02 -1.4899018777E-01 + 9.9838037106E-02 -7.3571116017E-01 2.6182434491E-02 + -1.4899018777E-01 2.6182434491E-02 -4.9154570394E-01 :STRESS: - 4.8234466777E+00 -1.6305778316E-02 -8.0772517701E-03 - -1.6305778316E-02 5.4606768948E+00 2.0494892441E-02 - -8.0772517701E-03 2.0494892441E-02 5.8066436247E+00 -:PRESIO: 6.4952957974E-01 -:PRES: -5.3635890657E+00 -:PRESIG: 6.9058050945E-01 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.4401082781E+03 3.5108326326E+01 -:TENST: -2.6049716025E+00 9.0882537608E-05 -:KENST: 1.1011492433E-02 1.5843357164E-04 -:FENST: -2.6159830950E+00 2.4683636740E-04 -:UENST: -2.6088370727E+00 2.9746951581E-04 -:TSENST: -7.1460222919E-03 5.0655049103E-05 -:AVGV: - 6.7124276751E-04 - 5.5984755683E-04 -:MAXV: - 1.0284224609E-03 - 5.8665386540E-04 + 4.8234466803E+00 -1.6305778679E-02 -8.0772517777E-03 + -1.6305778679E-02 5.4606769007E+00 2.0494892395E-02 + -8.0772517777E-03 2.0494892395E-02 5.8066436295E+00 +:PRESIO: 6.4952958118E-01 +:PRES: -5.3635890702E+00 +:PRESIG: 6.9058051091E-01 :MIND: -Al - Al: 5.9095534505E+00 -C - C: 1.9766162637E+01 -Al - C: 6.2152326064E+00 +Al - Al: 5.9095534502E+00 +C - C: 1.9766162632E+01 +Al - C: 6.2152326074E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout index 8f8eb45a..cf9b718c 100644 --- a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout +++ b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 20:08:04 2023 * +* Start time: Mon Jun 24 20:03:00 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -110,51 +110,52 @@ Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 8.13 GB Estimated memory per processor : 86.74 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5791954979E+00 2.171E-01 6.857 -2 -2.6335606291E+00 5.866E-01 2.216 -3 -2.6175418393E+00 2.849E-01 2.148 -4 -2.6168400908E+00 2.580E-01 2.102 -5 -2.6173120747E+00 2.240E-01 2.117 -6 -2.6158813137E+00 9.287E-02 2.244 -7 -2.6164699202E+00 1.779E-01 2.064 -8 -2.6157102027E+00 1.303E-02 2.056 -9 -2.6157145246E+00 1.250E-02 2.010 -10 -2.6157188281E+00 1.415E-02 2.005 -11 -2.6157152301E+00 7.988E-03 1.991 -12 -2.6157145514E+00 1.460E-03 1.993 -13 -2.6157148642E+00 1.052E-03 1.970 -14 -2.6157149468E+00 2.763E-04 1.957 -15 -2.6157150140E+00 1.650E-04 1.937 -16 -2.6157150364E+00 1.108E-04 1.911 -17 -2.6157150391E+00 4.114E-05 1.864 -18 -2.6157150411E+00 2.553E-05 1.849 -19 -2.6157150401E+00 2.151E-05 1.863 -20 -2.6157150406E+00 6.415E-06 1.856 -21 -2.6157150409E+00 3.249E-06 1.801 -22 -2.6157150405E+00 1.800E-06 1.803 -23 -2.6157150407E+00 9.347E-07 1.733 +1 -2.5791960051E+00 2.171E-01 7.939 +2 -2.6335646653E+00 5.866E-01 2.460 +3 -2.6175417926E+00 2.849E-01 2.387 +4 -2.6168398332E+00 2.580E-01 2.421 +5 -2.6173118751E+00 2.240E-01 2.401 +6 -2.6158812384E+00 9.285E-02 2.387 +7 -2.6164697233E+00 1.778E-01 2.379 +8 -2.6157101921E+00 1.302E-02 2.344 +9 -2.6157145163E+00 1.250E-02 2.381 +10 -2.6157188479E+00 1.418E-02 2.395 +11 -2.6157152271E+00 7.979E-03 2.330 +12 -2.6157145512E+00 1.460E-03 2.294 +13 -2.6157148643E+00 1.051E-03 2.274 +14 -2.6157149469E+00 2.761E-04 2.869 +15 -2.6157150140E+00 1.650E-04 2.264 +16 -2.6157150364E+00 1.108E-04 2.187 +17 -2.6157150391E+00 4.107E-05 2.327 +18 -2.6157150411E+00 2.548E-05 2.146 +19 -2.6157150402E+00 2.152E-05 2.234 +20 -2.6157150406E+00 6.419E-06 1.818 +21 -2.6157150409E+00 3.255E-06 2.081 +22 -2.6157150407E+00 1.807E-06 2.060 +23 -2.6157150407E+00 9.585E-07 2.018 Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6157150407E+00 (Ha/atom) Total free energy : -5.2314300814E+01 (Ha) -Band structure energy : -9.0955901626E+00 (Ha) -Exchange correlation energy : -2.0462212486E+01 (Ha) +Band structure energy : -9.0955901268E+00 (Ha) +Exchange correlation energy : -2.0462212490E+01 (Ha) Self and correction energy : -7.6945325391E+01 (Ha) --Entropy*kb*T : -1.4408988038E-01 (Ha) -Fermi level : -2.8344072123E-02 (Ha) -RMS force : 1.0663862539E-02 (Ha/Bohr) -Maximum force : 1.3273746827E-02 (Ha/Bohr) -Time for force calculation : 0.131 (sec) -Pressure : -5.4252794599E+00 (GPa) -Maximum stress : 5.7978303421E+00 (GPa) -Time for stress calculation : 0.170 (sec) -MD step time : 51.372 (sec) +-Entropy*kb*T : -1.4408987954E-01 (Ha) +Fermi level : -2.8344071508E-02 (Ha) +RMS force : 1.0663862651E-02 (Ha/Bohr) +Maximum force : 1.3273747868E-02 (Ha/Bohr) +Time for force calculation : 0.108 (sec) +Pressure : -5.4252795029E+00 (GPa) +Maximum stress : 5.7978303196E+00 (GPa) +Time for stress calculation : 0.176 (sec) +MD step time : 60.077 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -170,42 +171,42 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159342678E+00 3.741E-02 2.148 -2 -2.6165033150E+00 1.869E-01 2.094 -3 -2.6157840035E+00 5.259E-02 2.103 -4 -2.6159155500E+00 9.114E-02 2.044 -5 -2.6157280663E+00 3.543E-03 2.038 -6 -2.6157269784E+00 2.056E-03 1.991 -7 -2.6157270864E+00 1.067E-03 1.994 -8 -2.6157273726E+00 5.789E-04 2.005 -9 -2.6157275923E+00 3.468E-04 1.960 -10 -2.6157277297E+00 1.603E-04 1.951 -11 -2.6157277771E+00 1.066E-04 1.884 -12 -2.6157277854E+00 6.889E-05 1.945 -13 -2.6157277862E+00 4.664E-05 1.898 -14 -2.6157277874E+00 1.274E-05 1.847 -15 -2.6157277878E+00 9.241E-06 1.860 -16 -2.6157277874E+00 3.492E-06 1.804 -17 -2.6157277892E+00 1.809E-06 1.777 -18 -2.6157277904E+00 6.561E-07 1.778 +1 -2.6159342678E+00 3.741E-02 2.468 +2 -2.6165033154E+00 1.869E-01 2.422 +3 -2.6157840036E+00 5.259E-02 2.415 +4 -2.6159155502E+00 9.114E-02 2.441 +5 -2.6157280664E+00 3.543E-03 2.365 +6 -2.6157269784E+00 2.056E-03 2.301 +7 -2.6157270864E+00 1.067E-03 1.509 +8 -2.6157273726E+00 5.789E-04 2.277 +9 -2.6157275923E+00 3.468E-04 2.297 +10 -2.6157277297E+00 1.603E-04 2.279 +11 -2.6157277771E+00 1.066E-04 2.194 +12 -2.6157277854E+00 6.889E-05 2.153 +13 -2.6157277862E+00 4.664E-05 2.147 +14 -2.6157277874E+00 1.274E-05 2.156 +15 -2.6157277878E+00 9.241E-06 2.127 +16 -2.6157277874E+00 3.492E-06 2.104 +17 -2.6157277892E+00 1.809E-06 2.166 +18 -2.6157277904E+00 6.559E-07 2.174 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6157277904E+00 (Ha/atom) Total free energy : -5.2314555807E+01 (Ha) -Band structure energy : -9.0965391018E+00 (Ha) +Band structure energy : -9.0965391020E+00 (Ha) Exchange correlation energy : -2.0462553551E+01 (Ha) Self and correction energy : -7.6945325713E+01 (Ha) --Entropy*kb*T : -1.4399150187E-01 (Ha) -Fermi level : -2.8372348557E-02 (Ha) -RMS force : 1.0677467070E-02 (Ha/Bohr) -Maximum force : 1.3505947563E-02 (Ha/Bohr) -Time for force calculation : 0.102 (sec) -Pressure : -5.4244788280E+00 (GPa) -Maximum stress : 5.8009761136E+00 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 35.926 (sec) +-Entropy*kb*T : -1.4399150182E-01 (Ha) +Fermi level : -2.8372348571E-02 (Ha) +RMS force : 1.0677467080E-02 (Ha/Bohr) +Maximum force : 1.3505947560E-02 (Ha/Bohr) +Time for force calculation : 0.117 (sec) +Pressure : -5.4244788144E+00 (GPa) +Maximum stress : 5.8009761034E+00 (GPa) +Time for stress calculation : 0.175 (sec) +MD step time : 42.872 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -221,46 +222,46 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159683987E+00 3.806E-02 2.202 -2 -2.6165670285E+00 1.900E-01 2.057 -3 -2.6158170030E+00 5.373E-02 2.064 -4 -2.6159505945E+00 9.216E-02 2.073 -5 -2.6157589212E+00 3.590E-03 2.064 -6 -2.6157577759E+00 2.148E-03 1.985 -7 -2.6157578658E+00 1.089E-03 1.997 -8 -2.6157581643E+00 5.950E-04 1.997 -9 -2.6157583925E+00 3.646E-04 1.984 -10 -2.6157585389E+00 1.642E-04 1.976 -11 -2.6157585904E+00 1.136E-04 1.886 -12 -2.6157585996E+00 6.609E-05 1.880 -13 -2.6157586003E+00 4.644E-05 1.865 -14 -2.6157586013E+00 1.391E-05 1.884 -15 -2.6157586019E+00 9.490E-06 1.878 -16 -2.6157586015E+00 3.367E-06 1.816 -17 -2.6157586030E+00 1.871E-06 1.787 -18 -2.6157586042E+00 6.703E-07 1.774 +1 -2.6159683986E+00 3.806E-02 2.483 +2 -2.6165670274E+00 1.900E-01 2.406 +3 -2.6158170031E+00 5.373E-02 2.391 +4 -2.6159505946E+00 9.216E-02 2.317 +5 -2.6157589212E+00 3.590E-03 1.631 +6 -2.6157577759E+00 2.148E-03 1.667 +7 -2.6157578658E+00 1.089E-03 1.501 +8 -2.6157581643E+00 5.950E-04 2.273 +9 -2.6157583925E+00 3.646E-04 1.503 +10 -2.6157585389E+00 1.642E-04 2.247 +11 -2.6157585904E+00 1.136E-04 1.443 +12 -2.6157585996E+00 6.609E-05 2.269 +13 -2.6157586003E+00 4.644E-05 1.353 +14 -2.6157586013E+00 1.391E-05 2.144 +15 -2.6157586019E+00 9.490E-06 2.155 +16 -2.6157586015E+00 3.367E-06 2.094 +17 -2.6157586030E+00 1.872E-06 2.072 +18 -2.6157586042E+00 6.706E-07 2.019 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6157586042E+00 (Ha/atom) Total free energy : -5.2315172084E+01 (Ha) -Band structure energy : -9.0978459277E+00 (Ha) -Exchange correlation energy : -2.0463517017E+01 (Ha) +Band structure energy : -9.0978459285E+00 (Ha) +Exchange correlation energy : -2.0463517016E+01 (Ha) Self and correction energy : -7.6945326809E+01 (Ha) --Entropy*kb*T : -1.4383617482E-01 (Ha) -Fermi level : -2.8414334332E-02 (Ha) -RMS force : 1.0736121319E-02 (Ha/Bohr) -Maximum force : 1.3774571917E-02 (Ha/Bohr) -Time for force calculation : 0.102 (sec) -Pressure : -5.4220882625E+00 (GPa) -Maximum stress : 5.8035203849E+00 (GPa) -Time for stress calculation : 0.195 (sec) -MD step time : 36.060 (sec) +-Entropy*kb*T : -1.4383617477E-01 (Ha) +Fermi level : -2.8414334355E-02 (Ha) +RMS force : 1.0736121341E-02 (Ha/Bohr) +Maximum force : 1.3774571958E-02 (Ha/Bohr) +Time for force calculation : 0.109 (sec) +Pressure : -5.4220882478E+00 (GPa) +Maximum stress : 5.8035203736E+00 (GPa) +Time for stress calculation : 0.171 (sec) +MD step time : 49.726 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972566301108 18.8972566301108 18.8972562866224 +LATVEC_SCALE: 18.8972566301107 18.8972566301107 18.8972562866224 CHEB_DEGREE: 42 *************************************************************************** Reinitialization @@ -272,42 +273,42 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6156887583E+00 3.573E-03 2.007 -2 -2.6158064354E+00 5.285E-03 1.944 -3 -2.6158085898E+00 9.437E-03 1.949 -4 -2.6158067174E+00 7.192E-04 1.910 -5 -2.6158068823E+00 3.033E-03 1.913 -6 -2.6158067302E+00 1.572E-04 1.887 -7 -2.6158067281E+00 4.817E-05 1.857 -8 -2.6158067282E+00 4.375E-05 1.858 -9 -2.6158067285E+00 2.757E-05 1.874 -10 -2.6158067294E+00 9.500E-06 1.832 -11 -2.6158067300E+00 6.674E-06 1.832 -12 -2.6158067317E+00 3.263E-06 1.778 -13 -2.6158067305E+00 4.844E-06 1.771 -14 -2.6158067322E+00 9.216E-07 1.761 +1 -2.6156887210E+00 3.573E-03 2.278 +2 -2.6158064349E+00 5.282E-03 1.534 +3 -2.6158085907E+00 9.439E-03 2.485 +4 -2.6158067174E+00 7.214E-04 1.395 +5 -2.6158068823E+00 3.033E-03 2.191 +6 -2.6158067302E+00 1.569E-04 1.401 +7 -2.6158067281E+00 4.816E-05 2.308 +8 -2.6158067282E+00 4.375E-05 1.354 +9 -2.6158067285E+00 2.756E-05 2.269 +10 -2.6158067294E+00 9.499E-06 1.338 +11 -2.6158067300E+00 6.672E-06 2.109 +12 -2.6158067317E+00 3.260E-06 2.059 +13 -2.6158067305E+00 4.849E-06 2.075 +14 -2.6158067322E+00 9.212E-07 2.076 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6158067322E+00 (Ha/atom) Total free energy : -5.2316134644E+01 (Ha) -Band structure energy : -9.0994679434E+00 (Ha) -Exchange correlation energy : -2.0465114933E+01 (Ha) +Band structure energy : -9.0994679460E+00 (Ha) +Exchange correlation energy : -2.0465114932E+01 (Ha) Self and correction energy : -7.6945327848E+01 (Ha) --Entropy*kb*T : -1.4362202211E-01 (Ha) -Fermi level : -2.8469857715E-02 (Ha) -RMS force : 1.0847669702E-02 (Ha/Bohr) -Maximum force : 1.4075249112E-02 (Ha/Bohr) -Time for force calculation : 0.101 (sec) -Pressure : -5.4181792067E+00 (GPa) -Maximum stress : 5.8055241858E+00 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 26.927 (sec) +-Entropy*kb*T : -1.4362202215E-01 (Ha) +Fermi level : -2.8469857747E-02 (Ha) +RMS force : 1.0847669667E-02 (Ha/Bohr) +Maximum force : 1.4075249090E-02 (Ha/Bohr) +Time for force calculation : 0.109 (sec) +Pressure : -5.4181792168E+00 (GPa) +Maximum stress : 5.8055241926E+00 (GPa) +Time for stress calculation : 0.171 (sec) +MD step time : 38.837 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972544601099 18.8972544601099 18.89725388501 +LATVEC_SCALE: 18.8972544601098 18.8972544601098 18.89725388501 CHEB_DEGREE: 42 *************************************************************************** Reinitialization @@ -319,39 +320,39 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6157559740E+00 3.512E-03 1.968 -2 -2.6158708727E+00 3.032E-03 2.020 -3 -2.6158756545E+00 1.515E-02 1.946 -4 -2.6158718547E+00 2.795E-03 1.910 -5 -2.6158717146E+00 9.949E-04 1.864 -6 -2.6158717026E+00 1.178E-04 1.865 -7 -2.6158717006E+00 6.253E-05 1.874 -8 -2.6158717003E+00 3.655E-05 1.895 -9 -2.6158717014E+00 2.141E-05 1.860 -10 -2.6158717018E+00 1.020E-05 1.834 -11 -2.6158717027E+00 4.742E-06 1.817 -12 -2.6158717043E+00 3.187E-06 1.772 -13 -2.6158717028E+00 2.007E-06 1.747 -14 -2.6158717046E+00 2.222E-06 1.761 -15 -2.6158717049E+00 7.365E-07 1.774 +1 -2.6157559379E+00 3.512E-03 2.275 +2 -2.6158708726E+00 3.031E-03 2.238 +3 -2.6158756552E+00 1.516E-02 1.451 +4 -2.6158718543E+00 2.791E-03 2.193 +5 -2.6158717147E+00 9.959E-04 2.163 +6 -2.6158717026E+00 1.178E-04 1.524 +7 -2.6158717006E+00 6.249E-05 2.172 +8 -2.6158717003E+00 3.654E-05 5.851 +9 -2.6158717014E+00 2.141E-05 2.142 +10 -2.6158717018E+00 1.020E-05 2.232 +11 -2.6158717027E+00 4.740E-06 1.435 +12 -2.6158717043E+00 3.190E-06 2.066 +13 -2.6158717028E+00 2.018E-06 2.032 +14 -2.6158717046E+00 2.217E-06 2.047 +15 -2.6158717049E+00 7.359E-07 2.018 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6158717049E+00 (Ha/atom) Total free energy : -5.2317434099E+01 (Ha) -Band structure energy : -9.1013698184E+00 (Ha) -Exchange correlation energy : -2.0467356864E+01 (Ha) +Band structure energy : -9.1013698196E+00 (Ha) +Exchange correlation energy : -2.0467356865E+01 (Ha) Self and correction energy : -7.6945328245E+01 (Ha) --Entropy*kb*T : -1.4334663263E-01 (Ha) -Fermi level : -2.8537683686E-02 (Ha) -RMS force : 1.1008697256E-02 (Ha/Bohr) -Maximum force : 1.4402449197E-02 (Ha/Bohr) -Time for force calculation : 0.100 (sec) -Pressure : -5.4127428651E+00 (GPa) -Maximum stress : 5.8069763679E+00 (GPa) -Time for stress calculation : 0.165 (sec) -MD step time : 28.676 (sec) +-Entropy*kb*T : -1.4334663259E-01 (Ha) +Fermi level : -2.8537683710E-02 (Ha) +RMS force : 1.1008697230E-02 (Ha/Bohr) +Maximum force : 1.4402449177E-02 (Ha/Bohr) +Time for force calculation : 0.108 (sec) +Pressure : -5.4127428553E+00 (GPa) +Maximum stress : 5.8069763630E+00 (GPa) +Time for stress calculation : 0.170 (sec) +MD step time : 41.454 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -367,39 +368,39 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6158370795E+00 3.514E-03 1.971 -2 -2.6159523144E+00 9.905E-04 1.991 -3 -2.6159534486E+00 2.621E-03 1.954 -4 -2.6159533672E+00 1.384E-03 1.950 -5 -2.6159533697E+00 1.332E-03 1.979 -6 -2.6159533442E+00 4.975E-04 1.931 -7 -2.6159533378E+00 7.055E-05 1.845 -8 -2.6159533375E+00 3.745E-05 1.929 -9 -2.6159533389E+00 2.446E-05 1.949 -10 -2.6159533391E+00 1.401E-05 1.846 -11 -2.6159533395E+00 3.979E-06 1.842 -12 -2.6159533413E+00 2.712E-06 1.797 -13 -2.6159533399E+00 1.958E-06 1.757 -14 -2.6159533417E+00 1.382E-06 1.755 -15 -2.6159533430E+00 5.134E-07 1.746 +1 -2.6158370459E+00 3.514E-03 2.270 +2 -2.6159523144E+00 9.897E-04 2.215 +3 -2.6159534471E+00 2.609E-03 2.189 +4 -2.6159533676E+00 1.390E-03 1.652 +5 -2.6159533701E+00 1.340E-03 1.563 +6 -2.6159533441E+00 4.944E-04 1.407 +7 -2.6159533378E+00 7.063E-05 2.243 +8 -2.6159533375E+00 3.747E-05 2.162 +9 -2.6159533389E+00 2.446E-05 1.483 +10 -2.6159533391E+00 1.400E-05 2.140 +11 -2.6159533395E+00 3.988E-06 1.321 +12 -2.6159533413E+00 2.709E-06 2.069 +13 -2.6159533399E+00 1.946E-06 2.168 +14 -2.6159533417E+00 1.371E-06 2.023 +15 -2.6159533431E+00 5.129E-07 2.009 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6159533430E+00 (Ha/atom) +Free energy per atom : -2.6159533431E+00 (Ha/atom) Total free energy : -5.2319066861E+01 (Ha) -Band structure energy : -9.1036000245E+00 (Ha) -Exchange correlation energy : -2.0470234811E+01 (Ha) +Band structure energy : -9.1036000255E+00 (Ha) +Exchange correlation energy : -2.0470234809E+01 (Ha) Self and correction energy : -7.6945328068E+01 (Ha) --Entropy*kb*T : -1.4300740384E-01 (Ha) -Fermi level : -2.8617827687E-02 (Ha) -RMS force : 1.1205495929E-02 (Ha/Bohr) -Maximum force : 1.4751627741E-02 (Ha/Bohr) -Time for force calculation : 0.101 (sec) -Pressure : -5.4057552876E+00 (GPa) -Maximum stress : 5.8078274390E+00 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 29.003 (sec) +-Entropy*kb*T : -1.4300740385E-01 (Ha) +Fermi level : -2.8617827700E-02 (Ha) +RMS force : 1.1205495835E-02 (Ha/Bohr) +Maximum force : 1.4751627687E-02 (Ha/Bohr) +Time for force calculation : 0.108 (sec) +Pressure : -5.4057552778E+00 (GPa) +Maximum stress : 5.8078274294E+00 (GPa) +Time for stress calculation : 0.170 (sec) +MD step time : 40.075 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -415,39 +416,39 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159359143E+00 3.522E-03 1.961 -2 -2.6160523471E+00 2.065E-03 1.967 -3 -2.6160552279E+00 9.198E-03 1.969 -4 -2.6160533229E+00 1.039E-03 1.870 -5 -2.6160534785E+00 3.046E-03 1.900 -6 -2.6160533247E+00 1.687E-04 1.877 -7 -2.6160533230E+00 5.961E-05 1.851 -8 -2.6160533224E+00 4.860E-05 1.867 -9 -2.6160533239E+00 3.342E-05 1.874 -10 -2.6160533242E+00 1.231E-05 1.847 -11 -2.6160533246E+00 6.354E-06 1.835 -12 -2.6160533265E+00 5.423E-06 1.727 -13 -2.6160533259E+00 4.662E-06 1.761 -14 -2.6160533255E+00 1.272E-06 1.782 -15 -2.6160533272E+00 4.855E-07 1.741 +1 -2.6159358824E+00 3.522E-03 2.267 +2 -2.6160523469E+00 2.064E-03 2.350 +3 -2.6160552259E+00 9.194E-03 2.238 +4 -2.6160533229E+00 1.039E-03 2.199 +5 -2.6160534786E+00 3.046E-03 2.173 +6 -2.6160533247E+00 1.688E-04 2.211 +7 -2.6160533230E+00 5.960E-05 2.353 +8 -2.6160533224E+00 4.859E-05 2.224 +9 -2.6160533239E+00 3.341E-05 2.224 +10 -2.6160533242E+00 1.231E-05 1.339 +11 -2.6160533246E+00 6.353E-06 2.131 +12 -2.6160533265E+00 5.413E-06 1.245 +13 -2.6160533259E+00 4.668E-06 2.053 +14 -2.6160533255E+00 1.273E-06 1.469 +15 -2.6160533272E+00 4.852E-07 2.042 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6160533272E+00 (Ha/atom) Total free energy : -5.2321066544E+01 (Ha) -Band structure energy : -9.1061861549E+00 (Ha) +Band structure energy : -9.1061861536E+00 (Ha) Exchange correlation energy : -2.0473754374E+01 (Ha) Self and correction energy : -7.6945327758E+01 (Ha) --Entropy*kb*T : -1.4260207379E-01 (Ha) -Fermi level : -2.8710386989E-02 (Ha) -RMS force : 1.1427453789E-02 (Ha/Bohr) -Maximum force : 1.5117737156E-02 (Ha/Bohr) -Time for force calculation : 0.125 (sec) -Pressure : -5.3973566952E+00 (GPa) -Maximum stress : 5.8082137048E+00 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 28.642 (sec) +-Entropy*kb*T : -1.4260207375E-01 (Ha) +Fermi level : -2.8710386973E-02 (Ha) +RMS force : 1.1427453850E-02 (Ha/Bohr) +Maximum force : 1.5117737243E-02 (Ha/Bohr) +Time for force calculation : 0.109 (sec) +Pressure : -5.3973566896E+00 (GPa) +Maximum stress : 5.8082137027E+00 (GPa) +Time for stress calculation : 0.186 (sec) +MD step time : 37.038 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -463,39 +464,39 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6160541567E+00 3.523E-03 1.994 -2 -2.6161710575E+00 1.905E-03 2.063 -3 -2.6161747431E+00 1.249E-02 1.925 -4 -2.6161721236E+00 1.181E-03 1.968 -5 -2.6161722128E+00 2.125E-03 1.927 -6 -2.6161721168E+00 1.705E-04 1.901 -7 -2.6161721131E+00 6.582E-05 1.987 -8 -2.6161721126E+00 3.855E-05 1.869 -9 -2.6161721140E+00 2.541E-05 1.881 -10 -2.6161721145E+00 1.133E-05 1.881 -11 -2.6161721148E+00 6.221E-06 1.902 -12 -2.6161721166E+00 8.208E-06 1.776 -13 -2.6161721148E+00 3.295E-06 1.767 -14 -2.6161721173E+00 1.185E-06 1.914 -15 -2.6161721168E+00 5.743E-07 1.739 +1 -2.6160541227E+00 3.523E-03 2.298 +2 -2.6161710575E+00 1.905E-03 2.246 +3 -2.6161747430E+00 1.249E-02 2.224 +4 -2.6161721235E+00 1.178E-03 2.195 +5 -2.6161722129E+00 2.126E-03 1.385 +6 -2.6161721168E+00 1.708E-04 2.170 +7 -2.6161721131E+00 6.587E-05 1.356 +8 -2.6161721126E+00 3.854E-05 2.151 +9 -2.6161721140E+00 2.540E-05 2.159 +10 -2.6161721145E+00 1.133E-05 2.135 +11 -2.6161721148E+00 6.226E-06 2.121 +12 -2.6161721166E+00 8.169E-06 2.074 +13 -2.6161721148E+00 3.290E-06 2.123 +14 -2.6161721173E+00 1.186E-06 2.067 +15 -2.6161721168E+00 5.746E-07 2.013 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6161721168E+00 (Ha/atom) Total free energy : -5.2323442335E+01 (Ha) -Band structure energy : -9.1091234656E+00 (Ha) +Band structure energy : -9.1091234636E+00 (Ha) Exchange correlation energy : -2.0477921142E+01 (Ha) Self and correction energy : -7.6945327695E+01 (Ha) --Entropy*kb*T : -1.4212995608E-01 (Ha) -Fermi level : -2.8814609852E-02 (Ha) -RMS force : 1.1667624706E-02 (Ha/Bohr) -Maximum force : 1.5525987641E-02 (Ha/Bohr) -Time for force calculation : 0.103 (sec) -Pressure : -5.3875438556E+00 (GPa) -Maximum stress : 5.8081599611E+00 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 29.258 (sec) +-Entropy*kb*T : -1.4212995607E-01 (Ha) +Fermi level : -2.8814609811E-02 (Ha) +RMS force : 1.1667624781E-02 (Ha/Bohr) +Maximum force : 1.5525987760E-02 (Ha/Bohr) +Time for force calculation : 0.110 (sec) +Pressure : -5.3875438668E+00 (GPa) +Maximum stress : 5.8081599715E+00 (GPa) +Time for stress calculation : 0.170 (sec) +MD step time : 34.901 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -511,41 +512,41 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6161903994E+00 3.542E-03 1.976 -2 -2.6163080288E+00 2.787E-03 1.940 -3 -2.6163120764E+00 1.266E-02 1.948 -4 -2.6163092548E+00 3.617E-03 1.918 -5 -2.6163090382E+00 1.135E-03 1.872 -6 -2.6163090245E+00 1.314E-04 1.882 -7 -2.6163090239E+00 7.252E-05 1.856 -8 -2.6163090228E+00 4.395E-05 1.927 -9 -2.6163090248E+00 2.553E-05 1.866 -10 -2.6163090246E+00 1.138E-05 1.853 -11 -2.6163090254E+00 5.579E-06 1.819 -12 -2.6163090272E+00 2.113E-06 1.806 -13 -2.6163090259E+00 9.576E-07 1.897 +1 -2.6161903652E+00 3.542E-03 2.274 +2 -2.6163080286E+00 2.785E-03 2.295 +3 -2.6163120765E+00 1.266E-02 1.892 +4 -2.6163092545E+00 3.614E-03 2.180 +5 -2.6163090382E+00 1.135E-03 2.176 +6 -2.6163090245E+00 1.314E-04 2.187 +7 -2.6163090239E+00 7.249E-05 2.145 +8 -2.6163090228E+00 4.393E-05 2.134 +9 -2.6163090248E+00 2.553E-05 1.854 +10 -2.6163090246E+00 1.138E-05 1.930 +11 -2.6163090254E+00 5.576E-06 1.744 +12 -2.6163090272E+00 2.114E-06 2.150 +13 -2.6163090259E+00 9.576E-07 2.048 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6163090259E+00 (Ha/atom) Total free energy : -5.2326180517E+01 (Ha) -Band structure energy : -9.1124096551E+00 (Ha) +Band structure energy : -9.1124096563E+00 (Ha) Exchange correlation energy : -2.0482732350E+01 (Ha) Self and correction energy : -7.6945327923E+01 (Ha) --Entropy*kb*T : -1.4159124921E-01 (Ha) -Fermi level : -2.8929443186E-02 (Ha) -RMS force : 1.1920403169E-02 (Ha/Bohr) -Maximum force : 1.6266976650E-02 (Ha/Bohr) -Time for force calculation : 0.101 (sec) -Pressure : -5.3762706553E+00 (GPa) -Maximum stress : 5.8076183689E+00 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 25.313 (sec) +-Entropy*kb*T : -1.4159124922E-01 (Ha) +Fermi level : -2.8929443196E-02 (Ha) +RMS force : 1.1920403179E-02 (Ha/Bohr) +Maximum force : 1.6266976512E-02 (Ha/Bohr) +Time for force calculation : 0.108 (sec) +Pressure : -5.3762706631E+00 (GPa) +Maximum stress : 5.8076183760E+00 (GPa) +Time for stress calculation : 0.168 (sec) +MD step time : 30.295 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972353879508 18.8972353879508 18.8972327110441 +LATVEC_SCALE: 18.8972353879507 18.8972353879507 18.8972327110441 CHEB_DEGREE: 42 *************************************************************************** Reinitialization @@ -557,41 +558,41 @@ Mesh spacing in z direction : 0.149978 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6163436312E+00 3.567E-03 2.677 -2 -2.6164622920E+00 3.317E-03 1.938 -3 -2.6164664378E+00 1.299E-02 1.966 -4 -2.6164635909E+00 4.240E-03 1.894 -5 -2.6164632700E+00 1.030E-03 1.881 -6 -2.6164632629E+00 1.370E-04 1.875 -7 -2.6164632625E+00 7.538E-05 1.884 -8 -2.6164632622E+00 4.660E-05 1.891 -9 -2.6164632637E+00 2.518E-05 1.915 -10 -2.6164632643E+00 1.171E-05 1.842 -11 -2.6164632642E+00 5.916E-06 1.824 -12 -2.6164632660E+00 2.125E-06 1.797 -13 -2.6164632645E+00 9.745E-07 1.804 +1 -2.6163435989E+00 3.567E-03 2.274 +2 -2.6164622918E+00 3.316E-03 2.238 +3 -2.6164664384E+00 1.299E-02 2.252 +4 -2.6164635906E+00 4.238E-03 2.200 +5 -2.6164632701E+00 1.030E-03 1.858 +6 -2.6164632629E+00 1.370E-04 1.629 +7 -2.6164632625E+00 7.535E-05 1.350 +8 -2.6164632622E+00 4.658E-05 2.157 +9 -2.6164632637E+00 2.518E-05 2.162 +10 -2.6164632643E+00 1.171E-05 2.132 +11 -2.6164632642E+00 5.913E-06 2.352 +12 -2.6164632660E+00 2.125E-06 2.135 +13 -2.6164632645E+00 9.745E-07 2.046 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6164632645E+00 (Ha/atom) Total free energy : -5.2329265289E+01 (Ha) -Band structure energy : -9.1160637057E+00 (Ha) +Band structure energy : -9.1160637063E+00 (Ha) Exchange correlation energy : -2.0488173629E+01 (Ha) Self and correction energy : -7.6945328427E+01 (Ha) -Entropy*kb*T : -1.4098756363E-01 (Ha) -Fermi level : -2.9054390125E-02 (Ha) -RMS force : 1.2181492110E-02 (Ha/Bohr) -Maximum force : 1.7054983392E-02 (Ha/Bohr) -Time for force calculation : 0.102 (sec) -Pressure : -5.3635890657E+00 (GPa) -Maximum stress : 5.8066436247E+00 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 25.966 (sec) +Fermi level : -2.9054390130E-02 (Ha) +RMS force : 1.2181492119E-02 (Ha/Bohr) +Maximum force : 1.7054983340E-02 (Ha/Bohr) +Time for force calculation : 0.110 (sec) +Pressure : -5.3635890702E+00 (GPa) +Maximum stress : 5.8066436295E+00 (GPa) +Time for stress calculation : 0.169 (sec) +MD step time : 32.486 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 317.255 sec +Total walltime : 407.953 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd index eaadddcf..95274bb7 100644 --- a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd +++ b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd @@ -22,24 +22,23 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 8.18 +:MDTM: 9.40 :TWIST: 0 :TEL: 2400 :TIO: 2400 -:TEN: -2.6049230394E+00 +:TEN: -2.6049230388E+00 :KEN: 1.0830495547E-02 :KENIG: 1.1400521628E-02 -:FEN: -2.6157535349E+00 -:UEN: -2.6085495651E+00 -:TSEN: -7.2039698485E-03 -:NPT_NP_HAMIL: 0.0000000000E+00 +:FEN: -2.6157535344E+00 +:UEN: -2.6085495644E+00 +:TSEN: -7.2039699802E-03 +:NPT_NP_HAMIL: 2.3703456904E-308 :R: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 6.2990803296E+00 @@ -83,988 +82,858 @@ 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 :F: - -3.1389219002E-03 1.9749035661E-07 3.3093202967E-04 - -3.1409367769E-03 1.8455068518E-07 -3.3167035610E-04 - 1.1745582471E-02 1.6111538476E-07 2.6957687151E-07 - 1.2531312579E-02 -2.4387781000E-04 1.2598861076E-04 - 1.2531355961E-02 -2.4404407339E-04 -1.2549608007E-04 - 1.3289367788E-02 -5.3776633933E-05 -1.4147568683E-07 - 1.2531302913E-02 2.4368316684E-04 1.2596729140E-04 - 1.2531335678E-02 2.4386189274E-04 -1.2546871871E-04 - 1.3289341323E-02 5.3609818112E-05 -1.4352533991E-07 - 3.1776839446E-03 1.8372221216E-07 3.3174682492E-04 - 3.1754093332E-03 1.7718781340E-07 -3.3260176258E-04 - -1.1745045289E-02 1.6027129626E-07 2.7467869780E-07 - -1.2529672953E-02 -2.4427314650E-04 1.2569270254E-04 - -1.2529584506E-02 -2.4436346598E-04 -1.2517699062E-04 - -1.3287228413E-02 -5.3608398276E-05 -1.4819447559E-07 - -1.2529666023E-02 2.4409437188E-04 1.2566970307E-04 - -1.2529577658E-02 2.4418930236E-04 -1.2515640471E-04 - -1.3287210567E-02 5.3438954169E-05 -1.4691086142E-07 - -4.4909097781E-05 1.2444355365E-08 1.1874530793E-02 - -3.9938806188E-05 -1.0760122950E-08 -1.1874921791E-02 + -3.1389193479E-03 1.9767747179E-07 3.3093237082E-04 + -3.1409344072E-03 1.8481882376E-07 -3.3166991435E-04 + 1.1745587478E-02 1.6110665345E-07 2.6881359630E-07 + 1.2531317876E-02 -2.4388150414E-04 1.2598847946E-04 + 1.2531360992E-02 -2.4404785964E-04 -1.2549508722E-04 + 1.3289371023E-02 -5.3780074475E-05 -1.4210484994E-07 + 1.2531307941E-02 2.4368675842E-04 1.2596695590E-04 + 1.2531340443E-02 2.4386552054E-04 -1.2546782412E-04 + 1.3289345112E-02 5.3613286304E-05 -1.4414357739E-07 + 3.1776810335E-03 1.8400418970E-07 3.3174697248E-04 + 3.1754066212E-03 1.7729815162E-07 -3.3260131904E-04 + -1.1745050120E-02 1.6014633803E-07 2.7411083519E-07 + -1.2529678153E-02 -2.4427684049E-04 1.2569268090E-04 + -1.2529589655E-02 -2.4436727130E-04 -1.2517598464E-04 + -1.3287231851E-02 -5.3611775270E-05 -1.4875290333E-07 + -1.2529671045E-02 2.4409799337E-04 1.2566959535E-04 + -1.2529582761E-02 2.4419287237E-04 -1.2515553674E-04 + -1.3287214668E-02 5.3442293248E-05 -1.4747175103E-07 + -4.4908490249E-05 1.1604673510E-08 1.1874529193E-02 + -3.9938021462E-05 -1.0055228793E-08 -1.1874921033E-02 :LATVEC_SCALE: 1.8897259886E+01 1.8897259886E+01 1.8897259886E+01 :STRIO: -7.0673226472E-01 7.4793787646E-02 -1.3794693761E-01 7.4793787646E-02 -7.2221946268E-01 2.9489630075E-02 -1.3794693761E-01 2.9489630075E-02 -4.5977651246E-01 :STRESS: - 4.9784379629E+00 2.0263853294E-08 3.6335396501E-06 - 2.0263853294E-08 5.5537393744E+00 -2.4203905674E-07 - 3.6335396501E-06 -2.4203905674E-07 5.8252438070E+00 + 4.9784390249E+00 2.0125609998E-08 3.6374958855E-06 + 2.0125609998E-08 5.5537409253E+00 -2.4070895193E-07 + 3.6374958855E-06 -2.4070895193E-07 5.8252447866E+00 :PRESIO: 6.2957607995E-01 -:PRES: -5.4524737148E+00 +:PRES: -5.4524749123E+00 :PRESIG: 6.6271166311E-01 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.4000000000E+03 0.0000000000E+00 -:TENST: -2.6049230394E+00 0.0000000000E+00 -:KENST: 1.0830495547E-02 0.0000000000E+00 -:FENST: -2.6157535349E+00 0.0000000000E+00 -:UENST: -2.6085495651E+00 0.0000000000E+00 -:TSENST: -7.2039698485E-03 0.0000000000E+00 -:AVGV: - 6.6567395463E-04 - 3.9054116326E-04 -:MAXV: - 1.0262755809E-03 - 3.9160634742E-04 :MIND: Al - Al: 6.2990803296E+00 C - C: 6.2990803296E+00 Al - C: 6.2990803296E+00 :MDSTEP: 2 -:MDTM: 5.78 +:MDTM: 6.65 :TWIST: 0 :TEL: 2400 -:TIO: 2400.96426027653 +:TIO: 2400.96425549427 :TEN: -2.6049222412E+00 -:KEN: 1.0834846971E-02 -:KENIG: 1.1405102074E-02 +:KEN: 1.0834846949E-02 +:KENIG: 1.1405102052E-02 :FEN: -2.6157570882E+00 -:UEN: -2.6085580074E+00 -:TSEN: -7.1990807200E-03 +:UEN: -2.6085580075E+00 +:TSEN: -7.1990807137E-03 :NPT_NP_HAMIL: 0.0000000000E+00 :R: - 1.8896926544E+01 2.8425250778E-02 1.8169604950E-02 - 1.4905566350E-03 1.8890757584E+01 6.3204558421E+00 - 2.7070601196E-02 1.8878486006E+01 1.2585433358E+01 - 1.8884085090E+01 6.2934411923E+00 1.8878699063E+01 - 1.2283287459E-02 6.3158239399E+00 6.2976734810E+00 - 1.8890586794E+01 6.3143627760E+00 1.2595685439E+01 - 1.8864860933E+01 1.2573649357E+01 1.0996858318E-02 - 2.2060181550E-03 1.2603583138E+01 6.3153287976E+00 - 1.9257916992E-02 1.2578553855E+01 1.2604229385E+01 - 6.2806880673E+00 1.8896135011E+01 1.8871711675E+01 - 6.3000104520E+00 7.9850277834E-04 6.2863428019E+00 - 6.3027088791E+00 1.8877616952E+01 1.2616134597E+01 - 6.3213642461E+00 6.2971369377E+00 1.5733871223E-02 - 6.3311429654E+00 6.3135011129E+00 6.2969675501E+00 - 6.2698150446E+00 6.3226953983E+00 1.2585822929E+01 - 6.3011639480E+00 1.2563524495E+01 1.8894811994E+01 - 6.2853673585E+00 1.2622828687E+01 6.2979154173E+00 - 6.2927517862E+00 1.2598562436E+01 1.2580382440E+01 - 1.2606371551E+01 7.5604877554E-03 1.2651138675E-02 - 1.2583160866E+01 1.8895533636E+01 6.2925505806E+00 + 1.8896926544E+01 2.8425250785E-02 1.8169604962E-02 + 1.4905567174E-03 1.8890757584E+01 6.3204558421E+00 + 2.7070601371E-02 1.8878486006E+01 1.2585433358E+01 + 1.8884085090E+01 6.2934411922E+00 1.8878699063E+01 + 1.2283287634E-02 6.3158239397E+00 6.2976734810E+00 + 1.8890586795E+01 6.3143627759E+00 1.2595685439E+01 + 1.8864860934E+01 1.2573649357E+01 1.0996858307E-02 + 2.2060183206E-03 1.2603583139E+01 6.3153287976E+00 + 1.9257917124E-02 1.2578553855E+01 1.2604229385E+01 + 6.2806880672E+00 1.8896135011E+01 1.8871711675E+01 + 6.3000104519E+00 7.9850278218E-04 6.2863428019E+00 + 6.3027088789E+00 1.8877616952E+01 1.2616134597E+01 + 6.3213642460E+00 6.2971369375E+00 1.5733871222E-02 + 6.3311429652E+00 6.3135011127E+00 6.2969675501E+00 + 6.2698150445E+00 6.3226953982E+00 1.2585822929E+01 + 6.3011639478E+00 1.2563524495E+01 1.8894811994E+01 + 6.2853673583E+00 1.2622828687E+01 6.2979154173E+00 + 6.2927517861E+00 1.2598562436E+01 1.2580382440E+01 + 1.2606371551E+01 7.5604876899E-03 1.2651138550E-02 + 1.2583160866E+01 1.8895533636E+01 6.2925505807E+00 :V: - -8.0499537517E-06 6.8757265831E-04 4.3950090971E-04 - 3.6054773831E-05 -1.5726967721E-04 5.1705281750E-04 - 6.5480531277E-04 -4.5410441034E-04 -3.0784841436E-04 - -3.1866928762E-04 -1.3639955511E-04 -4.4894942738E-04 - 2.9711796307E-04 4.0501221147E-04 -3.4025119818E-05 - -1.6140086871E-04 3.6966841278E-04 -5.9862875816E-05 - -7.8367853271E-04 -5.9289015560E-04 2.6600078802E-04 - 5.3360928244E-05 1.3117205414E-04 3.9303577263E-04 - 4.6582587021E-04 -4.7425623622E-04 1.4680489864E-04 - -4.4488232491E-04 -2.7196174827E-05 -6.1796594753E-04 - 2.2502943147E-05 1.9314822664E-05 -3.0810063031E-04 - 8.7774651620E-05 -4.7512577895E-04 4.3477767313E-04 - 5.3902556221E-04 -4.7003916201E-05 3.8058343782E-04 - 7.7556103073E-04 3.4882581776E-04 -5.1100740074E-05 - -7.0788767722E-04 5.7122453430E-04 -2.9842515419E-04 - 5.0404624240E-05 -8.3779839959E-04 -5.9197001252E-05 - -3.3169589284E-04 5.9669875155E-04 -2.8172971907E-05 - -1.5307545972E-04 9.7272933486E-06 -4.3002404225E-04 - 1.9862040360E-04 1.8287911353E-04 3.0601584194E-04 - -3.6281817831E-04 -4.1742714022E-05 -1.5794192369E-04 + -8.0499516066E-06 6.8757265848E-04 4.3950091000E-04 + 3.6054775823E-05 -1.5726967699E-04 5.1705281788E-04 + 6.5480531699E-04 -4.5410441036E-04 -3.0784841501E-04 + -3.1866928317E-04 -1.3639955821E-04 -4.4894942750E-04 + 2.9711796731E-04 4.0501220829E-04 -3.4025118984E-05 + -1.6140086599E-04 3.6966840989E-04 -5.9862876346E-05 + -7.8367852850E-04 -5.9289015259E-04 2.6600078775E-04 + 5.3360932250E-05 1.3117205719E-04 3.9303577339E-04 + 4.6582587340E-04 -4.7425623331E-04 1.4680489812E-04 + -4.4488232736E-04 -2.7196174590E-05 -6.1796594742E-04 + 2.2502940868E-05 1.9314822757E-05 -3.0810062995E-04 + 8.7774647561E-05 -4.7512577906E-04 4.3477767266E-04 + 5.3902555785E-04 -4.7003919307E-05 3.8058343781E-04 + 7.7556102642E-04 3.4882581456E-04 -5.1100739229E-05 + -7.0788768012E-04 5.7122453147E-04 -2.9842515467E-04 + 5.0404620020E-05 -8.3779839656E-04 -5.9197001344E-05 + -3.3169589714E-04 5.9669875456E-04 -2.8172971178E-05 + -1.5307546317E-04 9.7272961554E-06 -4.3002404273E-04 + 1.9862040475E-04 1.8287911194E-04 3.0601583893E-04 + -3.6281817684E-04 -4.1742712692E-05 -1.5794192226E-04 :F: - -3.2015120809E-03 7.6540961374E-04 4.9984736836E-04 - -2.8557328290E-03 -3.5151985865E-04 -1.0812311044E-05 - 1.1755221819E-02 -3.3739006824E-04 -4.4091444086E-04 - 1.2311172915E-02 -4.7162532502E-04 -4.3277657375E-05 - 1.2409806339E-02 2.3823920927E-05 1.0380103834E-04 - 1.3505762489E-02 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6.4840772342E-01 +:PRES: -5.3972155920E+00 +:PRESIG: 6.8745137738E-01 :MIND: -Al - Al: 5.9527002416E+00 -C - C: 1.9785330490E+01 -Al - C: 6.2257890221E+00 +Al - Al: 5.9527002439E+00 +C - C: 1.9785330492E+01 +Al - C: 6.2257890229E+00 :MDSTEP: 10 -:MDTM: 4.37 +:MDTM: 5.12 :TWIST: 0 :TEL: 2400 -:TIO: 2503.98508937222 -:TEN: -2.6052237486E+00 -:KEN: 1.1299749733E-02 -:KENIG: 1.1894473404E-02 +:TIO: 2503.98500359654 +:TEN: -2.6052237490E+00 +:KEN: 1.1299749346E-02 +:KENIG: 1.1894472996E-02 :FEN: -2.6165234984E+00 :UEN: -2.6094767434E+00 -:TSEN: -7.0467549541E-03 -:NPT_NP_HAMIL: -7.8045789260E-05 +:TSEN: -7.0467549524E-03 +:NPT_NP_HAMIL: -7.8046328136E-05 :R: - 1.8890074713E+01 2.5824391344E-01 1.6416437721E-01 - 1.0664214004E-02 1.8837467534E+01 6.4917726984E+00 - 2.5753030913E-01 1.8727322682E+01 1.2482153058E+01 - 1.8793634468E+01 6.2472899502E+00 1.8730169480E+01 - 1.2536407917E-01 6.4500872471E+00 6.2872287002E+00 - 1.8854790368E+01 6.4387374557E+00 1.2576241104E+01 - 1.8620845551E+01 1.2376013997E+01 9.8835609350E-02 - 3.6260052955E-02 1.2647511111E+01 6.4448949986E+00 - 1.8996443296E-01 1.2421377107E+01 1.2652118713E+01 - 6.1348450341E+00 1.8888776354E+01 1.8666151112E+01 - 6.3132198516E+00 5.7484749808E-03 6.1837792864E+00 - 6.3170558709E+00 1.8718805120E+01 1.2761938834E+01 - 6.4843399172E+00 6.2823711518E+00 1.4262009124E-01 - 6.5718636946E+00 6.4276599767E+00 6.2799788956E+00 - 6.0190653154E+00 6.5133629520E+00 1.2485656970E+01 - 6.3031149226E+00 1.2285231781E+01 1.8876046454E+01 - 6.1596686481E+00 1.2821310418E+01 6.2891009744E+00 - 6.2249703956E+00 1.2601567042E+01 1.2437551604E+01 - 1.2677760872E+01 6.7313992886E-02 1.5027861762E-01 - 1.2458590196E+01 1.8882386485E+01 6.2040028076E+00 + 1.8890074714E+01 2.5824391159E-01 1.6416437609E-01 + 1.0664214599E-02 1.8837467534E+01 6.4917726971E+00 + 2.5753030872E-01 1.8727322683E+01 1.2482153058E+01 + 1.8793634471E+01 6.2472899495E+00 1.8730169482E+01 + 1.2536407985E-01 6.4500872448E+00 6.2872287006E+00 + 1.8854790370E+01 6.4387374536E+00 1.2576241104E+01 + 1.8620845554E+01 1.2376014000E+01 9.8835608469E-02 + 3.6260054191E-02 1.2647511111E+01 6.4448949979E+00 + 1.8996443268E-01 1.2421377109E+01 1.2652118712E+01 + 6.1348450345E+00 1.8888776354E+01 1.8666151114E+01 + 6.3132198507E+00 5.7484749917E-03 6.1837792874E+00 + 6.3170558693E+00 1.8718805121E+01 1.2761938833E+01 + 6.4843399142E+00 6.2823711508E+00 1.4262009014E-01 + 6.5718636910E+00 6.4276599746E+00 6.2799788961E+00 + 6.0190653165E+00 6.5133629494E+00 1.2485656971E+01 + 6.3031149210E+00 1.2285231785E+01 1.8876046454E+01 + 6.1596686475E+00 1.2821310418E+01 6.2891009748E+00 + 6.2249703949E+00 1.2601567043E+01 1.2437551605E+01 + 1.2677760872E+01 6.7313991686E-02 1.5027861573E-01 + 1.2458590198E+01 1.8882386485E+01 6.2040028086E+00 :V: - -3.0786722502E-05 7.0082051680E-04 4.4074155524E-04 - 2.3344979580E-05 -1.6525972053E-04 5.1694993899E-04 - 7.2355659359E-04 -4.5839949848E-04 -3.1631927440E-04 - -2.3833083371E-04 -1.4228122733E-04 -4.4666527305E-04 - 3.7299277005E-04 4.0538604215E-04 -2.7690878809E-05 - -6.4569247943E-05 3.8275533634E-04 -5.6777340677E-05 - -6.9869906042E-04 -6.0113798265E-04 2.6313013150E-04 - 1.4206158523E-04 1.3384725410E-04 3.8801614449E-04 - 5.5183303662E-04 -4.7367666832E-04 1.4120024386E-04 - -4.3998448722E-04 -1.5046509137E-05 -6.2320041183E-04 - 5.6763024689E-05 8.9306009743E-06 -3.1022671128E-04 - 8.8966463293E-06 -4.8414939238E-04 4.4651370985E-04 - 4.5496151890E-04 -4.0520844977E-05 3.8534367461E-04 - 6.8647676279E-04 3.3865641627E-04 -5.1201906904E-05 - -7.9240242043E-04 5.8055870963E-04 -3.0700045220E-04 - -2.6769155592E-05 -8.4196031627E-04 -5.3070006070E-05 - -4.1560566470E-04 6.0074675441E-04 -2.4096743295E-05 - -2.4464499400E-04 8.3046737019E-06 -4.3162562728E-04 - 2.3828975926E-04 1.7668699706E-04 5.0613012210E-04 - -3.9350342664E-04 -3.6453408779E-05 -3.5791423163E-04 + -3.0786720222E-05 7.0082050346E-04 4.4074154694E-04 + 2.3344980667E-05 -1.6525971707E-04 5.1694992936E-04 + 7.2355658371E-04 -4.5839948961E-04 -3.1631926894E-04 + -2.3833082398E-04 -1.4228122764E-04 -4.4666526474E-04 + 3.7299276768E-04 4.0538603113E-04 -2.7690877220E-05 + -6.4569243841E-05 3.8275532623E-04 -5.6777340067E-05 + -6.9869904225E-04 -6.0113796809E-04 2.6313012587E-04 + 1.4206158707E-04 1.3384725452E-04 3.8801613794E-04 + 5.5183302922E-04 -4.7367665636E-04 1.4120024055E-04 + -4.3998448094E-04 -1.5046508502E-05 -6.2320039974E-04 + 5.6763021825E-05 8.9306008845E-06 -3.1022670489E-04 + 8.8966422008E-06 -4.8414938314E-04 4.4651370087E-04 + 4.5496150507E-04 -4.0520847233E-05 3.8534366696E-04 + 6.8647674488E-04 3.3865640652E-04 -5.1201904877E-05 + -7.9240240817E-04 5.8055869568E-04 -3.0700044678E-04 + -2.6769159959E-05 -8.4196029703E-04 -5.3070005343E-05 + -4.1560566153E-04 6.0074674574E-04 -2.4096741817E-05 + -2.4464499284E-04 8.3046762453E-06 -4.3162561945E-04 + 2.3828975580E-04 1.7668699209E-04 5.0613011270E-04 + -3.9350341718E-04 -3.6453407044E-05 -3.5791422649E-04 :F: - -3.8178605052E-03 6.6673142346E-03 1.8791342247E-03 - -5.1867804901E-04 -2.9468279717E-03 2.3028949854E-03 - 1.1582512543E-02 -3.2707122830E-03 -3.6662965180E-03 - 1.0159029525E-02 -1.9153614752E-03 -1.2542767978E-03 - 1.1621887570E-02 1.9407079414E-03 1.8270452991E-03 - 1.5126311710E-02 5.3566075462E-03 7.2441029598E-04 - 9.8285377011E-03 -5.2551674585E-03 1.0424617655E-04 - 1.4366123252E-02 1.0782583393E-03 2.6916439771E-04 - 1.4361526677E-02 -1.7332741481E-03 -1.1352228415E-03 - -3.2844548283E-03 3.5392940632E-03 -4.2336067317E-03 - 7.3087539617E-03 -2.9452017013E-03 -1.5778708469E-03 - -1.1633221840E-02 -4.6162724580E-03 5.0021850946E-03 - -1.0453373993E-02 1.9089271059E-03 2.8562058937E-03 - -1.1077124419E-02 -1.3499412832E-03 -2.2389665168E-04 - -1.4990999397E-02 5.1512961271E-03 -3.6960008576E-03 - -1.0554193739E-02 -4.9030879010E-03 1.4735213923E-03 - -1.3976258992E-02 3.3247532545E-03 1.1692348197E-03 - -1.4796218268E-02 -2.8248958878E-04 -2.1755822465E-03 - 5.4895338513E-03 -4.2056302391E-04 1.6143909290E-02 - -4.7418327602E-03 6.7174068033E-04 -1.5789198378E-02 + -3.8178607695E-03 6.6673142064E-03 1.8791341862E-03 + -5.1867827197E-04 -2.9468279942E-03 2.3028950619E-03 + 1.1582512282E-02 -3.2707122557E-03 -3.6662966042E-03 + 1.0159029367E-02 -1.9153614494E-03 -1.2542768624E-03 + 1.1621887417E-02 1.9407079607E-03 1.8270453688E-03 + 1.5126311253E-02 5.3566075557E-03 7.2441024724E-04 + 9.8285375659E-03 -5.2551674948E-03 1.0424612839E-04 + 1.4366123209E-02 1.0782583297E-03 2.6916448330E-04 + 1.4361526451E-02 -1.7332742314E-03 -1.1352229112E-03 + -3.2844546396E-03 3.5392940412E-03 -4.2336067449E-03 + 7.3087539978E-03 -2.9452017469E-03 -1.5778707996E-03 + -1.1633221494E-02 -4.6162724743E-03 5.0021850659E-03 + -1.0453373811E-02 1.9089271397E-03 2.8562058435E-03 + -1.1077124283E-02 -1.3499412290E-03 -2.2389660838E-04 + -1.4990999084E-02 5.1512961691E-03 -3.6960008536E-03 + -1.0554193641E-02 -4.9030879643E-03 1.4735213429E-03 + -1.3976258944E-02 3.3247532357E-03 1.1692348801E-03 + -1.4796217929E-02 -2.8248964850E-04 -2.1755822838E-03 + 5.4895338093E-03 -4.2056275679E-04 1.6143909549E-02 + -4.7418324849E-03 6.7174060711E-04 -1.5789198489E-02 :LATVEC_SCALE: 1.8897235286E+01 1.8897235286E+01 1.8897232612E+01 :STRIO: - -7.2232196406E-01 9.9985898502E-02 -1.4924905850E-01 - 9.9985898502E-02 -7.3673751925E-01 2.6289503342E-02 - -1.4924905850E-01 2.6289503342E-02 -4.9209856670E-01 + -7.2232193749E-01 9.9985896047E-02 -1.4924905353E-01 + 9.9985896047E-02 -7.3673748741E-01 2.6289501389E-02 + -1.4924905353E-01 2.6289501389E-02 -4.9209854814E-01 :STRESS: - 4.8481716551E+00 -1.6296171763E-02 -8.0091944436E-03 - -1.6296171763E-02 5.4799753900E+00 2.0547084576E-02 - -8.0091944436E-03 2.0547084576E-02 5.8257440344E+00 -:PRESIO: 6.5038601667E-01 -:PRES: -5.3846303598E+00 -:PRESIG: 6.9142784936E-01 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.4410891200E+03 3.6176451290E+01 -:TENST: -2.6049965247E+00 9.7450395190E-05 -:KENST: 1.1015918685E-02 1.6325370608E-04 -:FENST: -2.6160124433E+00 2.5663277489E-04 -:UENST: -2.6088679742E+00 3.0800041415E-04 -:TSENST: -7.1444691597E-03 5.1491980076E-05 -:AVGV: - 6.7169555274E-04 - 5.5991705052E-04 -:MAXV: - 1.0291740809E-03 - 5.8665833736E-04 + 4.8481715909E+00 -1.6296171035E-02 -8.0091932980E-03 + -1.6296171035E-02 5.4799753037E+00 2.0547083751E-02 + -8.0091932980E-03 2.0547083751E-02 5.8257439761E+00 +:PRESIO: 6.5038599101E-01 +:PRES: -5.3846302902E+00 +:PRESIG: 6.9142782567E-01 :MIND: -Al - Al: 5.9094681350E+00 -C - C: 1.9766197541E+01 -Al - C: 6.2152626901E+00 +Al - Al: 5.9094681381E+00 +C - C: 1.9766197544E+01 +Al - C: 6.2152626911E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout index 836d73cc..e9d741b8 100644 --- a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout +++ b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:29:20 2023 * +* Start time: Mon Jun 24 19:47:05 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -110,55 +110,56 @@ Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.02 GB Estimated memory per processor : 21.69 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6060404127E+00 2.032E-01 1.149 -2 -2.6385209440E+00 5.765E-01 0.337 -3 -2.6179997290E+00 2.684E-01 0.325 -4 -2.6166098469E+00 1.891E-01 0.326 -5 -2.6164046536E+00 1.449E-01 0.329 -6 -2.6162797032E+00 1.522E-01 0.320 -7 -2.6157671742E+00 3.483E-02 0.317 -8 -2.6157656406E+00 3.003E-02 0.319 -9 -2.6157608228E+00 2.180E-02 0.316 -10 -2.6157558915E+00 1.253E-02 0.316 -11 -2.6157532552E+00 3.941E-03 0.313 -12 -2.6157532799E+00 7.982E-04 0.313 -13 -2.6157534691E+00 3.334E-04 0.309 -14 -2.6157535146E+00 2.067E-04 0.307 -15 -2.6157535323E+00 8.000E-05 0.302 -16 -2.6157535313E+00 4.893E-05 0.300 -17 -2.6157535325E+00 1.764E-05 0.296 -18 -2.6157535330E+00 1.066E-05 0.297 -19 -2.6157535341E+00 4.072E-06 0.291 -20 -2.6157535341E+00 2.893E-06 0.291 -21 -2.6157535350E+00 1.809E-06 0.289 -22 -2.6157535352E+00 1.141E-06 0.285 -23 -2.6157535349E+00 8.387E-07 0.304 +1 -2.6060398800E+00 2.032E-01 1.348 +2 -2.6385255256E+00 5.766E-01 0.379 +3 -2.6180007012E+00 2.684E-01 0.370 +4 -2.6166095995E+00 1.891E-01 0.370 +5 -2.6164056057E+00 1.450E-01 0.370 +6 -2.6162791012E+00 1.522E-01 0.366 +7 -2.6157673615E+00 3.496E-02 0.361 +8 -2.6157655368E+00 2.996E-02 0.362 +9 -2.6157607749E+00 2.175E-02 0.360 +10 -2.6157558875E+00 1.253E-02 0.358 +11 -2.6157532532E+00 3.931E-03 0.358 +12 -2.6157532799E+00 7.970E-04 0.361 +13 -2.6157534695E+00 3.356E-04 0.350 +14 -2.6157535146E+00 2.070E-04 0.350 +15 -2.6157535323E+00 7.974E-05 0.347 +16 -2.6157535313E+00 4.894E-05 0.344 +17 -2.6157535325E+00 1.754E-05 0.342 +18 -2.6157535330E+00 1.065E-05 0.341 +19 -2.6157535351E+00 4.042E-06 0.334 +20 -2.6157535340E+00 2.649E-06 0.333 +21 -2.6157535350E+00 1.751E-06 0.335 +22 -2.6157535351E+00 1.237E-06 0.330 +23 -2.6157535344E+00 8.528E-07 0.325 Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6157535349E+00 (Ha/atom) -Total free energy : -5.2315070698E+01 (Ha) -Band structure energy : -9.0973590784E+00 (Ha) -Exchange correlation energy : -2.0462168175E+01 (Ha) +Free energy per atom : -2.6157535344E+00 (Ha/atom) +Total free energy : -5.2315070688E+01 (Ha) +Band structure energy : -9.0973588728E+00 (Ha) +Exchange correlation energy : -2.0462168209E+01 (Ha) Self and correction energy : -7.6944567485E+01 (Ha) --Entropy*kb*T : -1.4407939697E-01 (Ha) -Fermi level : -2.8356714886E-02 (Ha) -RMS force : 1.0668205912E-02 (Ha/Bohr) -Maximum force : 1.3289476594E-02 (Ha/Bohr) -Time for force calculation : 0.045 (sec) -Pressure : -5.4524737148E+00 (GPa) -Maximum stress : 5.8252438070E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 8.184 (sec) +-Entropy*kb*T : -1.4407939960E-01 (Ha) +Fermi level : -2.8356711116E-02 (Ha) +RMS force : 1.0668208546E-02 (Ha/Bohr) +Maximum force : 1.3289479843E-02 (Ha/Bohr) +Time for force calculation : 0.047 (sec) +Pressure : -5.4524749123E+00 (GPa) +Maximum stress : 5.8252447866E+00 (GPa) +Time for stress calculation : 0.073 (sec) +MD step time : 9.397 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972593404267 18.8972593404267 18.8972592835771 +LATVEC_SCALE: 18.8972593404266 18.8972593404266 18.897259283577 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -170,46 +171,46 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159704469E+00 3.763E-02 0.336 -2 -2.6165209046E+00 1.862E-01 0.325 -3 -2.6158145521E+00 5.328E-02 0.337 -4 -2.6159506874E+00 9.243E-02 0.320 -5 -2.6157573879E+00 3.521E-03 0.316 -6 -2.6157563250E+00 2.128E-03 0.331 -7 -2.6157563912E+00 9.786E-04 0.326 -8 -2.6157566724E+00 5.295E-04 0.316 -9 -2.6157568897E+00 3.374E-04 0.313 -10 -2.6157570259E+00 1.558E-04 0.308 -11 -2.6157570763E+00 7.824E-05 0.302 -12 -2.6157570829E+00 6.377E-05 0.300 -13 -2.6157570839E+00 9.314E-05 0.297 -14 -2.6157570845E+00 1.821E-05 0.297 -15 -2.6157570851E+00 6.218E-06 0.301 -16 -2.6157570855E+00 3.154E-06 0.293 -17 -2.6157570853E+00 1.848E-06 0.289 -18 -2.6157570882E+00 9.927E-07 0.288 +1 -2.6159704471E+00 3.763E-02 0.385 +2 -2.6165209011E+00 1.862E-01 0.368 +3 -2.6158145514E+00 5.328E-02 0.366 +4 -2.6159506864E+00 9.243E-02 0.364 +5 -2.6157573878E+00 3.521E-03 0.364 +6 -2.6157563249E+00 2.127E-03 0.358 +7 -2.6157563913E+00 9.785E-04 0.360 +8 -2.6157566724E+00 5.295E-04 0.358 +9 -2.6157568898E+00 3.374E-04 0.357 +10 -2.6157570259E+00 1.558E-04 0.355 +11 -2.6157570763E+00 7.824E-05 0.348 +12 -2.6157570829E+00 6.384E-05 0.389 +13 -2.6157570839E+00 9.330E-05 0.343 +14 -2.6157570845E+00 1.821E-05 0.342 +15 -2.6157570851E+00 6.222E-06 0.339 +16 -2.6157570855E+00 3.157E-06 0.337 +17 -2.6157570853E+00 1.850E-06 0.334 +18 -2.6157570882E+00 9.952E-07 0.363 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6157570882E+00 (Ha/atom) Total free energy : -5.2315141763E+01 (Ha) -Band structure energy : -9.0981181425E+00 (Ha) -Exchange correlation energy : -2.0462504683E+01 (Ha) +Band structure energy : -9.0981181373E+00 (Ha) +Exchange correlation energy : -2.0462504684E+01 (Ha) Self and correction energy : -7.6944575395E+01 (Ha) --Entropy*kb*T : -1.4398161440E-01 (Ha) -Fermi level : -2.8380080685E-02 (Ha) -RMS force : 1.0679385824E-02 (Ha/Bohr) -Maximum force : 1.3518515070E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : -5.4509519765E+00 (GPa) -Maximum stress : 5.8275378192E+00 (GPa) -Time for stress calculation : 0.065 (sec) -MD step time : 5.781 (sec) +-Entropy*kb*T : -1.4398161427E-01 (Ha) +Fermi level : -2.8380080634E-02 (Ha) +RMS force : 1.0679385817E-02 (Ha/Bohr) +Maximum force : 1.3518515078E-02 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : -5.4509519428E+00 (GPa) +Maximum stress : 5.8275377986E+00 (GPa) +Time for stress calculation : 0.067 (sec) +MD step time : 6.655 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972582496054 18.8972582496054 18.8972580784722 +LATVEC_SCALE: 18.8972582496052 18.8972582496052 18.897258078472 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -221,47 +222,47 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159957712E+00 3.809E-02 0.341 -2 -2.6165611883E+00 1.880E-01 0.322 -3 -2.6158387009E+00 5.421E-02 0.320 -4 -2.6159769626E+00 9.333E-02 0.320 -5 -2.6157798634E+00 3.578E-03 0.317 -6 -2.6157787426E+00 2.227E-03 0.315 -7 -2.6157787896E+00 1.003E-03 0.315 -8 -2.6157790810E+00 5.388E-04 0.318 -9 -2.6157793031E+00 3.593E-04 0.309 -10 -2.6157794520E+00 1.602E-04 0.308 -11 -2.6157795064E+00 8.128E-05 0.301 -12 -2.6157795139E+00 5.172E-05 0.298 -13 -2.6157795146E+00 6.487E-05 0.313 -14 -2.6157795150E+00 1.967E-05 0.297 -15 -2.6157795156E+00 6.281E-06 0.295 -16 -2.6157795159E+00 3.155E-06 0.292 -17 -2.6157795167E+00 2.041E-06 0.289 -18 -2.6157795186E+00 1.124E-06 0.286 -19 -2.6157795175E+00 3.951E-07 0.281 +1 -2.6159957723E+00 3.809E-02 0.386 +2 -2.6165611840E+00 1.880E-01 0.369 +3 -2.6158387001E+00 5.421E-02 0.365 +4 -2.6159769618E+00 9.333E-02 0.365 +5 -2.6157798634E+00 3.577E-03 0.364 +6 -2.6157787426E+00 2.226E-03 0.360 +7 -2.6157787896E+00 1.003E-03 0.360 +8 -2.6157790810E+00 5.388E-04 0.358 +9 -2.6157793031E+00 3.593E-04 0.356 +10 -2.6157794520E+00 1.602E-04 0.354 +11 -2.6157795064E+00 8.126E-05 0.349 +12 -2.6157795139E+00 5.179E-05 0.343 +13 -2.6157795146E+00 6.505E-05 0.341 +14 -2.6157795150E+00 1.964E-05 0.342 +15 -2.6157795156E+00 6.279E-06 0.353 +16 -2.6157795159E+00 3.152E-06 0.337 +17 -2.6157795167E+00 2.037E-06 0.334 +18 -2.6157795186E+00 1.123E-06 0.331 +19 -2.6157795175E+00 3.957E-07 0.327 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6157795175E+00 (Ha/atom) Total free energy : -5.2315590350E+01 (Ha) -Band structure energy : -9.0991150169E+00 (Ha) +Band structure energy : -9.0991150178E+00 (Ha) Exchange correlation energy : -2.0463500637E+01 (Ha) Self and correction energy : -7.6944599429E+01 (Ha) --Entropy*kb*T : -1.4382202784E-01 (Ha) -Fermi level : -2.8414873722E-02 (Ha) -RMS force : 1.0736301258E-02 (Ha/Bohr) -Maximum force : 1.3783759554E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -5.4473827951E+00 (GPa) -Maximum stress : 5.8287806363E+00 (GPa) -Time for stress calculation : 0.065 (sec) -MD step time : 6.025 (sec) +-Entropy*kb*T : -1.4382202775E-01 (Ha) +Fermi level : -2.8414873757E-02 (Ha) +RMS force : 1.0736301306E-02 (Ha/Bohr) +Maximum force : 1.3783759550E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : -5.4473827625E+00 (GPa) +Maximum stress : 5.8287806109E+00 (GPa) +Time for stress calculation : 0.066 (sec) +MD step time : 6.918 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972566139796 18.8972566139796 18.8972562703775 +LATVEC_SCALE: 18.8972566139792 18.8972566139792 18.8972562703772 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -273,40 +274,40 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6157725636E+00 4.108E-03 0.346 -2 -2.6158299110E+00 1.620E-02 0.312 -3 -2.6158242486E+00 4.114E-03 0.309 -4 -2.6158251593E+00 8.066E-03 0.309 -5 -2.6158240562E+00 1.802E-04 0.302 -6 -2.6158240574E+00 6.612E-05 0.299 -7 -2.6158240585E+00 5.212E-05 0.301 -8 -2.6158240589E+00 1.403E-05 0.297 -9 -2.6158240595E+00 6.583E-06 0.295 -10 -2.6158240593E+00 4.590E-06 0.294 -11 -2.6158240590E+00 1.478E-06 0.289 -12 -2.6158240574E+00 7.141E-07 0.285 +1 -2.6157725216E+00 4.108E-03 0.369 +2 -2.6158299089E+00 1.619E-02 0.358 +3 -2.6158242487E+00 4.115E-03 0.352 +4 -2.6158251591E+00 8.065E-03 0.353 +5 -2.6158240562E+00 1.802E-04 0.349 +6 -2.6158240574E+00 6.609E-05 0.344 +7 -2.6158240585E+00 5.211E-05 0.347 +8 -2.6158240589E+00 1.403E-05 0.352 +9 -2.6158240595E+00 6.583E-06 0.339 +10 -2.6158240593E+00 4.590E-06 0.339 +11 -2.6158240590E+00 1.478E-06 0.334 +12 -2.6158240574E+00 7.139E-07 0.329 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6158240574E+00 (Ha/atom) Total free energy : -5.2316481148E+01 (Ha) -Band structure energy : -9.1004152194E+00 (Ha) -Exchange correlation energy : -2.0465148596E+01 (Ha) +Band structure energy : -9.1004151949E+00 (Ha) +Exchange correlation energy : -2.0465148601E+01 (Ha) Self and correction energy : -7.6944637813E+01 (Ha) --Entropy*kb*T : -1.4360384831E-01 (Ha) -Fermi level : -2.8465463833E-02 (Ha) -RMS force : 1.0847088561E-02 (Ha/Bohr) -Maximum force : 1.4080184859E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : -5.4423382617E+00 (GPa) -Maximum stress : 5.8295334614E+00 (GPa) -Time for stress calculation : 0.064 (sec) -MD step time : 3.818 (sec) +-Entropy*kb*T : -1.4360384818E-01 (Ha) +Fermi level : -2.8465463458E-02 (Ha) +RMS force : 1.0847088674E-02 (Ha/Bohr) +Maximum force : 1.4080185022E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : -5.4423382978E+00 (GPa) +Maximum stress : 5.8295335007E+00 (GPa) +Time for stress calculation : 0.066 (sec) +MD step time : 4.380 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972544337497 18.8972544337497 18.8972538585444 +LATVEC_SCALE: 18.8972544337492 18.8972544337492 18.897253858544 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -318,43 +319,43 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6158312942E+00 3.508E-03 0.317 -2 -2.6158866293E+00 5.433E-03 0.305 -3 -2.6158898551E+00 1.426E-02 0.307 -4 -2.6158865862E+00 1.477E-03 0.303 -5 -2.6158865407E+00 4.454E-04 0.301 -6 -2.6158865388E+00 7.077E-05 0.300 -7 -2.6158865387E+00 3.707E-05 0.299 -8 -2.6158865392E+00 2.046E-05 0.298 -9 -2.6158865399E+00 1.206E-05 0.295 -10 -2.6158865396E+00 6.124E-06 0.294 -11 -2.6158865406E+00 2.287E-06 0.291 -12 -2.6158865390E+00 1.963E-06 0.287 -13 -2.6158865399E+00 4.458E-06 0.281 -14 -2.6158865404E+00 1.318E-06 0.311 -15 -2.6158865416E+00 3.428E-07 0.283 +1 -2.6158312552E+00 3.508E-03 0.365 +2 -2.6158866293E+00 5.433E-03 0.351 +3 -2.6158898553E+00 1.426E-02 0.354 +4 -2.6158865859E+00 1.472E-03 0.349 +5 -2.6158865408E+00 4.469E-04 0.347 +6 -2.6158865388E+00 7.080E-05 0.348 +7 -2.6158865387E+00 3.703E-05 0.344 +8 -2.6158865392E+00 2.045E-05 0.362 +9 -2.6158865399E+00 1.206E-05 0.339 +10 -2.6158865396E+00 6.123E-06 0.338 +11 -2.6158865406E+00 2.288E-06 0.337 +12 -2.6158865390E+00 1.959E-06 0.329 +13 -2.6158865399E+00 4.493E-06 0.332 +14 -2.6158865404E+00 1.319E-06 0.327 +15 -2.6158865416E+00 3.414E-07 0.330 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6158865416E+00 (Ha/atom) Total free energy : -5.2317730833E+01 (Ha) -Band structure energy : -9.1019340650E+00 (Ha) -Exchange correlation energy : -2.0467459406E+01 (Ha) +Band structure energy : -9.1019340714E+00 (Ha) +Exchange correlation energy : -2.0467459405E+01 (Ha) Self and correction energy : -7.6944689700E+01 (Ha) --Entropy*kb*T : -1.4332325332E-01 (Ha) -Fermi level : -2.8529515338E-02 (Ha) -RMS force : 1.1007660146E-02 (Ha/Bohr) -Maximum force : 1.4403603322E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : -5.4357239021E+00 (GPa) -Maximum stress : 5.8296994404E+00 (GPa) -Time for stress calculation : 0.065 (sec) -MD step time : 4.653 (sec) +-Entropy*kb*T : -1.4332325316E-01 (Ha) +Fermi level : -2.8529515477E-02 (Ha) +RMS force : 1.1007660100E-02 (Ha/Bohr) +Maximum force : 1.4403603032E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : -5.4357238340E+00 (GPa) +Maximum stress : 5.8296993851E+00 (GPa) +Time for stress calculation : 0.066 (sec) +MD step time : 5.369 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972517084136 18.8972517084136 18.8972508412716 +LATVEC_SCALE: 18.897251708413 18.897251708413 18.8972508412711 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -366,43 +367,43 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159146277E+00 3.449E-03 0.316 -2 -2.6159679096E+00 3.090E-03 0.306 -3 -2.6159725920E+00 1.612E-02 0.308 -4 -2.6159682544E+00 2.012E-03 0.303 -5 -2.6159681668E+00 3.904E-04 0.301 -6 -2.6159681660E+00 6.781E-05 0.331 -7 -2.6159681659E+00 3.706E-05 0.300 -8 -2.6159681671E+00 1.922E-05 0.297 -9 -2.6159681669E+00 1.020E-05 0.297 -10 -2.6159681671E+00 5.073E-06 0.294 -11 -2.6159681679E+00 1.983E-06 0.294 -12 -2.6159681658E+00 1.492E-06 0.284 -13 -2.6159681667E+00 3.011E-06 0.280 -14 -2.6159681687E+00 1.607E-06 0.306 -15 -2.6159681687E+00 3.511E-07 0.281 +1 -2.6159145924E+00 3.449E-03 0.414 +2 -2.6159679095E+00 3.089E-03 0.358 +3 -2.6159725927E+00 1.612E-02 0.364 +4 -2.6159682540E+00 2.007E-03 0.350 +5 -2.6159681669E+00 3.913E-04 0.347 +6 -2.6159681660E+00 6.785E-05 0.347 +7 -2.6159681659E+00 3.704E-05 0.343 +8 -2.6159681671E+00 1.922E-05 0.342 +9 -2.6159681669E+00 1.020E-05 0.342 +10 -2.6159681671E+00 5.073E-06 0.330 +11 -2.6159681679E+00 1.983E-06 0.365 +12 -2.6159681658E+00 1.487E-06 0.330 +13 -2.6159681667E+00 3.023E-06 0.344 +14 -2.6159681688E+00 1.609E-06 0.325 +15 -2.6159681687E+00 3.494E-07 0.326 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6159681687E+00 (Ha/atom) Total free energy : -5.2319363374E+01 (Ha) -Band structure energy : -9.1037569100E+00 (Ha) -Exchange correlation energy : -2.0470425704E+01 (Ha) +Band structure energy : -9.1037569159E+00 (Ha) +Exchange correlation energy : -2.0470425703E+01 (Ha) Self and correction energy : -7.6944752292E+01 (Ha) --Entropy*kb*T : -1.4297613592E-01 (Ha) -Fermi level : -2.8608044256E-02 (Ha) -RMS force : 1.1204666675E-02 (Ha/Bohr) -Maximum force : 1.4752879071E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -5.4277766426E+00 (GPa) -Maximum stress : 5.8293892208E+00 (GPa) -Time for stress calculation : 0.067 (sec) -MD step time : 4.686 (sec) +-Entropy*kb*T : -1.4297613582E-01 (Ha) +Fermi level : -2.8608044373E-02 (Ha) +RMS force : 1.1204666621E-02 (Ha/Bohr) +Maximum force : 1.4752878885E-02 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : -5.4277765963E+00 (GPa) +Maximum stress : 5.8293891818E+00 (GPa) +Time for stress calculation : 0.066 (sec) +MD step time : 5.453 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972484361573 18.8972484361573 18.8972472152478 +LATVEC_SCALE: 18.8972484361565 18.8972484361565 18.8972472152472 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -414,42 +415,42 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6160210059E+00 3.442E-03 0.316 -2 -2.6160731766E+00 2.971E-03 0.309 -3 -2.6160760518E+00 1.079E-02 0.313 -4 -2.6160734409E+00 1.866E-03 0.302 -5 -2.6160733965E+00 7.369E-04 0.301 -6 -2.6160733889E+00 6.512E-05 0.302 -7 -2.6160733879E+00 3.452E-05 0.299 -8 -2.6160733889E+00 1.961E-05 0.298 -9 -2.6160733897E+00 1.120E-05 0.297 -10 -2.6160733891E+00 5.522E-06 0.298 -11 -2.6160733901E+00 2.557E-06 0.292 -12 -2.6160733895E+00 1.109E-06 0.286 -13 -2.6160733899E+00 1.517E-06 0.283 -14 -2.6160733904E+00 3.930E-07 0.282 +1 -2.6160209703E+00 3.442E-03 0.361 +2 -2.6160731762E+00 2.969E-03 0.356 +3 -2.6160760519E+00 1.079E-02 0.376 +4 -2.6160734409E+00 1.865E-03 0.349 +5 -2.6160733965E+00 7.370E-04 0.346 +6 -2.6160733889E+00 6.512E-05 0.346 +7 -2.6160733879E+00 3.451E-05 0.343 +8 -2.6160733889E+00 1.960E-05 0.342 +9 -2.6160733897E+00 1.120E-05 0.342 +10 -2.6160733891E+00 5.519E-06 0.340 +11 -2.6160733901E+00 2.557E-06 0.340 +12 -2.6160733895E+00 1.109E-06 0.341 +13 -2.6160733899E+00 1.516E-06 0.329 +14 -2.6160733904E+00 3.931E-07 0.326 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6160733904E+00 (Ha/atom) Total free energy : -5.2321467807E+01 (Ha) -Band structure energy : -9.1060343391E+00 (Ha) +Band structure energy : -9.1060343408E+00 (Ha) Exchange correlation energy : -2.0474034765E+01 (Ha) Self and correction energy : -7.6944820593E+01 (Ha) --Entropy*kb*T : -1.4255967245E-01 (Ha) -Fermi level : -2.8701821986E-02 (Ha) -RMS force : 1.1428249964E-02 (Ha/Bohr) -Maximum force : 1.5124289656E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : -5.4186930013E+00 (GPa) -Maximum stress : 5.8287289990E+00 (GPa) -Time for stress calculation : 0.065 (sec) -MD step time : 4.359 (sec) +-Entropy*kb*T : -1.4255967247E-01 (Ha) +Fermi level : -2.8701822005E-02 (Ha) +RMS force : 1.1428249933E-02 (Ha/Bohr) +Maximum force : 1.5124289598E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : -5.4186930044E+00 (GPa) +Maximum stress : 5.8287290005E+00 (GPa) +Time for stress calculation : 0.067 (sec) +MD step time : 5.051 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972446131776 18.8972446131776 18.8972429748046 +LATVEC_SCALE: 18.8972446131766 18.8972446131766 18.8972429748038 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -461,40 +462,40 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6161520899E+00 3.433E-03 0.317 -2 -2.6162035364E+00 4.309E-03 0.332 -3 -2.6162063432E+00 1.212E-02 0.310 -4 -2.6162043288E+00 6.178E-03 0.307 -5 -2.6162035766E+00 2.496E-04 0.299 -6 -2.6162035788E+00 6.041E-05 0.301 -7 -2.6162035791E+00 4.486E-05 0.300 -8 -2.6162035803E+00 1.946E-05 0.298 -9 -2.6162035805E+00 9.970E-06 0.343 -10 -2.6162035806E+00 5.029E-06 0.294 -11 -2.6162035812E+00 3.105E-06 0.308 -12 -2.6162035799E+00 9.837E-07 0.288 +1 -2.6161520566E+00 3.433E-03 0.360 +2 -2.6162035360E+00 4.308E-03 0.357 +3 -2.6162063445E+00 1.212E-02 0.354 +4 -2.6162043283E+00 6.175E-03 0.351 +5 -2.6162035766E+00 2.496E-04 0.368 +6 -2.6162035788E+00 6.041E-05 0.347 +7 -2.6162035791E+00 4.484E-05 0.343 +8 -2.6162035803E+00 1.946E-05 0.344 +9 -2.6162035805E+00 9.965E-06 0.389 +10 -2.6162035806E+00 5.028E-06 0.351 +11 -2.6162035812E+00 3.105E-06 0.339 +12 -2.6162035799E+00 9.838E-07 0.333 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6162035799E+00 (Ha/atom) Total free energy : -5.2324071597E+01 (Ha) -Band structure energy : -9.1088709737E+00 (Ha) -Exchange correlation energy : -2.0478264322E+01 (Ha) +Band structure energy : -9.1088709813E+00 (Ha) +Exchange correlation energy : -2.0478264321E+01 (Ha) Self and correction energy : -7.6944887498E+01 (Ha) --Entropy*kb*T : -1.4207737367E-01 (Ha) -Fermi level : -2.8810296039E-02 (Ha) -RMS force : 1.1670785430E-02 (Ha/Bohr) -Maximum force : 1.5514501932E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : -5.4085038784E+00 (GPa) -Maximum stress : 5.8277968279E+00 (GPa) +-Entropy*kb*T : -1.4207737371E-01 (Ha) +Fermi level : -2.8810296147E-02 (Ha) +RMS force : 1.1670785382E-02 (Ha/Bohr) +Maximum force : 1.5514501902E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : -5.4085038723E+00 (GPa) +Maximum stress : 5.8277968194E+00 (GPa) Time for stress calculation : 0.066 (sec) -MD step time : 3.877 (sec) +MD step time : 4.453 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972402329936 18.8972402329936 18.8972381111301 +LATVEC_SCALE: 18.8972402329924 18.8972402329924 18.8972381111291 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -506,40 +507,40 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6163043196E+00 3.417E-03 0.318 -2 -2.6163549543E+00 3.780E-03 0.324 -3 -2.6163574647E+00 1.043E-02 0.314 -4 -2.6163552903E+00 3.719E-03 0.316 -5 -2.6163550564E+00 3.382E-04 0.300 -6 -2.6163550556E+00 6.442E-05 0.301 -7 -2.6163550555E+00 4.137E-05 0.298 -8 -2.6163550563E+00 2.046E-05 0.297 -9 -2.6163550567E+00 1.233E-05 0.296 -10 -2.6163550562E+00 5.366E-06 0.295 -11 -2.6163550580E+00 2.468E-06 0.290 -12 -2.6163550566E+00 9.774E-07 0.284 +1 -2.6163042908E+00 3.417E-03 0.362 +2 -2.6163549540E+00 3.778E-03 0.356 +3 -2.6163574655E+00 1.043E-02 0.360 +4 -2.6163552902E+00 3.718E-03 0.349 +5 -2.6163550564E+00 3.382E-04 0.378 +6 -2.6163550556E+00 6.442E-05 0.366 +7 -2.6163550555E+00 4.137E-05 0.344 +8 -2.6163550563E+00 2.046E-05 0.345 +9 -2.6163550567E+00 1.232E-05 0.341 +10 -2.6163550562E+00 5.365E-06 0.353 +11 -2.6163550580E+00 2.467E-06 0.338 +12 -2.6163550566E+00 9.767E-07 0.328 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6163550566E+00 (Ha/atom) Total free energy : -5.2327101131E+01 (Ha) -Band structure energy : -9.1122352063E+00 (Ha) +Band structure energy : -9.1122352080E+00 (Ha) Exchange correlation energy : -2.0483095514E+01 (Ha) Self and correction energy : -7.6944946044E+01 (Ha) --Entropy*kb*T : -1.4153540998E-01 (Ha) -Fermi level : -2.8931283086E-02 (Ha) -RMS force : 1.1925854809E-02 (Ha/Bohr) -Maximum force : 1.6262496346E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : -5.3972156078E+00 (GPa) -Maximum stress : 5.8268078010E+00 (GPa) -Time for stress calculation : 0.065 (sec) -MD step time : 3.813 (sec) +-Entropy*kb*T : -1.4153540997E-01 (Ha) +Fermi level : -2.8931283116E-02 (Ha) +RMS force : 1.1925854786E-02 (Ha/Bohr) +Maximum force : 1.6262496452E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : -5.3972155920E+00 (GPa) +Maximum stress : 5.8268077884E+00 (GPa) +Time for stress calculation : 0.067 (sec) +MD step time : 4.446 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 18.8972352858139 18.8972352858139 18.8972326115111 +LATVEC_SCALE: 18.8972352858125 18.8972352858125 18.8972326115099 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -551,42 +552,42 @@ Mesh spacing in z direction : 0.299956 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6164731139E+00 3.385E-03 0.315 -2 -2.6165231201E+00 1.977E-03 0.308 -3 -2.6165268367E+00 1.371E-02 0.309 -4 -2.6165235685E+00 1.839E-03 0.308 -5 -2.6165235003E+00 5.288E-04 0.301 -6 -2.6165234972E+00 6.925E-05 0.302 -7 -2.6165234967E+00 3.224E-05 0.298 -8 -2.6165234982E+00 1.400E-05 0.297 -9 -2.6165234986E+00 8.642E-06 0.295 -10 -2.6165234988E+00 4.485E-06 0.317 -11 -2.6165234987E+00 2.192E-06 0.292 -12 -2.6165234980E+00 1.301E-06 0.284 -13 -2.6165234973E+00 1.062E-06 0.281 -14 -2.6165234984E+00 9.322E-07 0.283 +1 -2.6164730832E+00 3.385E-03 0.379 +2 -2.6165231200E+00 1.976E-03 0.353 +3 -2.6165268367E+00 1.371E-02 0.355 +4 -2.6165235682E+00 1.835E-03 0.348 +5 -2.6165235003E+00 5.296E-04 0.378 +6 -2.6165234972E+00 6.926E-05 0.347 +7 -2.6165234967E+00 3.221E-05 0.343 +8 -2.6165234982E+00 1.400E-05 0.386 +9 -2.6165234986E+00 8.639E-06 0.342 +10 -2.6165234988E+00 4.483E-06 0.357 +11 -2.6165234987E+00 2.191E-06 0.346 +12 -2.6165234980E+00 1.301E-06 0.330 +13 -2.6165234973E+00 1.066E-06 0.328 +14 -2.6165234984E+00 9.367E-07 0.328 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6165234984E+00 (Ha/atom) -Total free energy : -5.2330469967E+01 (Ha) -Band structure energy : -9.1160664107E+00 (Ha) -Exchange correlation energy : -2.0488525361E+01 (Ha) +Total free energy : -5.2330469968E+01 (Ha) +Band structure energy : -9.1160664236E+00 (Ha) +Exchange correlation energy : -2.0488525358E+01 (Ha) Self and correction energy : -7.6944990650E+01 (Ha) --Entropy*kb*T : -1.4093509908E-01 (Ha) -Fermi level : -2.9062507134E-02 (Ha) -RMS force : 1.2188419079E-02 (Ha/Bohr) -Maximum force : 1.7056894861E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : -5.3846303598E+00 (GPa) -Maximum stress : 5.8257440344E+00 (GPa) -Time for stress calculation : 0.065 (sec) -MD step time : 4.370 (sec) +-Entropy*kb*T : -1.4093509905E-01 (Ha) +Fermi level : -2.9062507361E-02 (Ha) +RMS force : 1.2188418966E-02 (Ha/Bohr) +Maximum force : 1.7056895087E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : -5.3846302902E+00 (GPa) +Maximum stress : 5.8257439761E+00 (GPa) +Time for stress calculation : 0.066 (sec) +MD step time : 5.129 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 49.600 sec +Total walltime : 57.336 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd index 88bd6c04..2551e57c 100644 --- a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd +++ b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd @@ -22,14 +22,13 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 19.71 +:MDTM: 22.50 :TWIST: 0 :TEL: 2400 :TIO: 2400 @@ -38,7 +37,7 @@ :KENIG: 1.1400521628E-02 :FEN: -2.6411065657E+00 :UEN: -2.6366295790E+00 -:TSEN: -4.4769866807E-03 +:TSEN: -4.4769866837E-03 :NPT_NP_HAMIL: 0.0000000000E+00 :R: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -83,987 +82,857 @@ 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 :F: - -8.4344291824E-02 -1.4025211568E-08 -4.3140075714E-04 - -8.4344345487E-02 -1.8246852740E-08 4.2991805983E-04 - -5.2802732777E-02 -3.3825309255E-08 1.4780177392E-06 - -5.2899768277E-02 1.4882656462E-04 -1.1951807091E-03 - -5.2899954496E-02 1.4874454366E-04 1.1937531535E-03 - -5.0287594137E-02 -1.5717518030E-03 1.3973773912E-06 - -5.2899819123E-02 -1.4882869796E-04 -1.1951044887E-03 - -5.2899943934E-02 -1.4870095464E-04 1.1937197031E-03 - -5.0287650939E-02 1.5717805574E-03 1.3642342196E-06 - 8.4345364738E-02 -2.6469480902E-08 -4.3166646205E-04 - 8.4345407273E-02 -2.1274950014E-08 4.3028871939E-04 - 5.2802970006E-02 -1.3979581192E-08 1.4263749717E-06 - 5.2899894124E-02 1.4904435010E-04 -1.1952651222E-03 - 5.2899996267E-02 1.4893620960E-04 1.1939195748E-03 - 5.0287647504E-02 -1.5714939951E-03 1.3701550230E-06 - 5.2899878677E-02 -1.4897959250E-04 -1.1952152754E-03 - 5.2900084658E-02 -1.4891150241E-04 1.1938787824E-03 - 5.0287744112E-02 1.5715273501E-03 1.3517417105E-06 - -1.4677020339E-06 -6.7624455916E-09 3.8025275772E-02 - -1.4186619746E-06 -5.8446046454E-08 -3.8025308852E-02 + -8.4344291940E-02 -1.4029342453E-08 -4.3140080588E-04 + -8.4344345514E-02 -1.8257088655E-08 4.2991815163E-04 + -5.2802732711E-02 -3.3831889065E-08 1.4779980264E-06 + -5.2899768247E-02 1.4882663443E-04 -1.1951807147E-03 + -5.2899954476E-02 1.4874459336E-04 1.1937531892E-03 + -5.0287594094E-02 -1.5717517431E-03 1.3973709266E-06 + -5.2899819093E-02 -1.4882874636E-04 -1.1951044979E-03 + -5.2899943917E-02 -1.4870100257E-04 1.1937197298E-03 + -5.0287650892E-02 1.5717805223E-03 1.3642338649E-06 + 8.4345364845E-02 -2.6476157499E-08 -4.3166655915E-04 + 8.4345407278E-02 -2.1281850694E-08 4.3028881947E-04 + 5.2802969939E-02 -1.3989446690E-08 1.4264057432E-06 + 5.2899894075E-02 1.4904439762E-04 -1.1952651725E-03 + 5.2899996230E-02 1.4893625983E-04 1.1939195910E-03 + 5.0287647440E-02 -1.5714939448E-03 1.3702011343E-06 + 5.2899878645E-02 -1.4897964753E-04 -1.1952153216E-03 + 5.2900084614E-02 -1.4891154118E-04 1.1938788100E-03 + 5.0287744047E-02 1.5715273045E-03 1.3517740503E-06 + -1.4677014040E-06 -6.8303091901E-09 3.8025276221E-02 + -1.4185277829E-06 -5.8390325554E-08 -3.8025309424E-02 :LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020212061E+01 :STRIO: -1.5729135264E+00 1.6646213304E-01 -3.0701669489E-01 1.6646213304E-01 -1.6073820576E+00 6.5632546225E-02 -3.0701669489E-01 6.5632546225E-02 -1.0232852406E+00 :STRESS: - -1.1328762966E+01 1.3886943221E-07 -1.9369462773E-06 - 1.3886943221E-07 1.8309393124E+00 -3.7878074227E-07 - -1.9369462773E-06 -3.7878074227E-07 -2.2161420607E+01 + -1.1328763012E+01 1.3902290150E-07 -1.9365647584E-06 + 1.3902290150E-07 1.8309392875E+00 -3.7891280137E-07 + -1.9365647584E-06 -3.7891280137E-07 -2.2161420625E+01 :PRESIO: 1.4011936082E+00 -:PRES: 1.0553081420E+01 +:PRES: 1.0553081450E+01 :PRESIG: 1.4749406402E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.4000000000E+03 0.0000000000E+00 -:TENST: -2.6302760701E+00 0.0000000000E+00 -:KENST: 1.0830495547E-02 0.0000000000E+00 -:FENST: -2.6411065657E+00 0.0000000000E+00 -:UENST: -2.6366295790E+00 0.0000000000E+00 -:TSENST: -4.4769866807E-03 0.0000000000E+00 -:AVGV: - 6.6567395463E-04 - 3.9054116326E-04 -:MAXV: - 1.0262755809E-03 - 3.9160634742E-04 :MIND: Al - Al: 4.3400663469E+00 C - C: 4.3400663469E+00 Al - C: 4.4408516321E+00 :MDSTEP: 2 -:MDTM: 16.62 +:MDTM: 19.18 :TWIST: 0 :TEL: 2400 -:TIO: 2409.02771691838 +:TIO: 2409.02771709026 :TEN: -2.6303237553E+00 :KEN: 1.0871234984E-02 -:KENIG: 1.1443405246E-02 +:KENIG: 1.1443405247E-02 :FEN: -2.6411949903E+00 :UEN: -2.6367154444E+00 :TSEN: -4.4795459238E-03 :NPT_NP_HAMIL: 0.0000000000E+00 :R: - 1.3319413667E+01 2.8424801529E-02 1.8142832603E-02 + 1.3319413667E+01 2.8424801529E-02 1.8142832601E-02 1.3321237060E+01 1.7473463732E+01 4.3614686505E+00 - 2.4827226492E-02 1.7461192344E+01 8.6674069510E+00 + 2.4827226495E-02 1.7461192344E+01 8.6674069510E+00 1.3307120545E+01 5.8210240828E+00 1.3001607596E+01 1.0009459925E-02 5.8434064853E+00 4.3387060215E+00 1.3313686576E+01 5.8418789481E+00 8.6776588849E+00 1.3287896686E+01 1.1628774412E+01 1.0950782165E-02 1.3322500567E+01 1.1658707727E+01 4.3563610615E+00 - 1.7048415712E-02 1.1633745228E+01 8.6862026965E+00 + 1.7048415713E-02 1.1633745228E+01 8.6862026965E+00 4.4252802887E+00 1.7478841075E+01 1.2994639698E+01 - 4.4446024535E+00 7.9848346854E-04 4.3273561860E+00 + 4.4446024535E+00 7.9848346830E-04 4.3273561860E+00 4.4467232506E+00 1.7460323305E+01 8.6981077112E+00 - 4.4654089601E+00 5.8247197920E+00 1.5687725388E-02 + 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1.2816649279E+01 + 4.5731576180E+00 8.5436728558E-03 4.2334718885E+00 4.5642280307E+00 1.7302485844E+01 8.8060216775E+00 - 4.7089883798E+00 5.8066493377E+00 1.1947128919E-01 - 4.8034529439E+00 5.9540741983E+00 4.3280577570E+00 + 4.7089883798E+00 5.8066493377E+00 1.1947128917E-01 + 4.8034529438E+00 5.9540741983E+00 4.3280577570E+00 4.2613453679E+00 6.0356557539E+00 8.5853233250E+00 4.5315359825E+00 1.1341609176E+01 1.2991432773E+01 - 4.4053242750E+00 1.1877697018E+01 4.3203459922E+00 + 4.4053242749E+00 1.1877697018E+01 4.3203459922E+00 4.4706109453E+00 1.1660381538E+01 8.5361972148E+00 - 8.9583469389E+00 6.3863284599E-02 2.5095518726E-01 - 8.7451159209E+00 1.7467281476E+01 4.1432646867E+00 + 8.9583469389E+00 6.3863284556E-02 2.5095518753E-01 + 8.7451159210E+00 1.7467281476E+01 4.1432646863E+00 :V: - -6.0327793517E-04 6.8745290243E-04 3.3921105692E-04 - -5.3836941320E-04 -1.6354810054E-04 3.7365998619E-04 - 2.2515028778E-04 -4.4290874573E-04 -8.4899298898E-05 - -5.8661495197E-04 -1.4773008781E-04 -3.2294933154E-04 - -2.5069936757E-05 3.7598458729E-04 -7.5070257642E-05 - -5.4335748169E-04 3.4005812334E-04 -1.1094373888E-04 - -1.0375975662E-03 -5.6098866761E-04 2.4886662162E-04 - -3.3641552229E-04 1.5208156055E-04 3.2534000221E-04 - 6.0793648120E-05 -4.4503113589E-04 1.9511871301E-04 - 1.4987292645E-04 -1.8496519790E-05 -4.1138594625E-04 - 5.7976266906E-04 2.8020083268E-05 -2.4501801889E-04 - 5.0515640440E-04 -4.6539519409E-04 1.7138477012E-04 - 7.8631986760E-04 -6.3730301790E-05 2.2004828982E-04 - 1.0587065111E-03 3.2032364394E-04 -3.9867260436E-06 - -3.0407491486E-04 5.3318938100E-04 -1.8016573039E-04 - 3.4449983045E-04 -8.0817816019E-04 -9.7210149758E-05 - 7.8848114450E-05 5.9496492598E-04 -9.6852250649E-05 - 2.5199348240E-04 2.7360159924E-05 -3.0621237010E-04 - 2.0658586427E-04 1.4764381220E-04 9.9627448053E-04 - -3.5558079021E-04 -2.0561359535E-05 -8.5909931635E-04 + -6.0327793518E-04 6.8745290235E-04 3.3921105685E-04 + -5.3836941315E-04 -1.6354810053E-04 3.7365998619E-04 + 2.2515028777E-04 -4.4290874568E-04 -8.4899298885E-05 + -5.8661495188E-04 -1.4773008775E-04 -3.2294933150E-04 + -2.5069936753E-05 3.7598458727E-04 -7.5070257607E-05 + -5.4335748161E-04 3.4005812332E-04 -1.1094373888E-04 + -1.0375975661E-03 -5.6098866757E-04 2.4886662159E-04 + -3.3641552226E-04 1.5208156050E-04 3.2534000219E-04 + 6.0793648122E-05 -4.4503113585E-04 1.9511871299E-04 + 1.4987292651E-04 -1.8496519794E-05 -4.1138594623E-04 + 5.7976266900E-04 2.8020083266E-05 -2.4501801880E-04 + 5.0515640433E-04 -4.6539519404E-04 1.7138477011E-04 + 7.8631986748E-04 -6.3730301761E-05 2.2004828978E-04 + 1.0587065110E-03 3.2032364393E-04 -3.9867260315E-06 + -3.0407491485E-04 5.3318938096E-04 -1.8016573035E-04 + 3.4449983042E-04 -8.0817816013E-04 -9.7210149764E-05 + 7.8848114433E-05 5.9496492589E-04 -9.6852250629E-05 + 2.5199348234E-04 2.7360159903E-05 -3.0621237005E-04 + 2.0658586415E-04 1.4764381208E-04 9.9627448125E-04 + -3.5558078985E-04 -2.0561359426E-05 -8.5909931732E-04 :F: - -7.6664496574E-02 1.5443352594E-02 -1.8523700061E-02 - -7.3810759149E-02 -4.7895467757E-03 -3.1622711188E-02 - -4.4655396090E-02 -7.0915642697E-03 5.7491035491E-02 - -2.6790715577E-02 -6.9939339293E-03 2.7845400234E-02 - -2.6146341763E-02 6.3493998267E-04 -1.3969822929E-02 - -5.4604389841E-02 1.2698184380E-03 -1.6273143409E-02 - -3.3520386836E-02 -4.6895880237E-03 2.3909392336E-03 - -4.8937863502E-02 9.8068891845E-03 -1.1593902265E-02 - -4.5714230806E-02 -4.2739704672E-03 1.7427781947E-02 - 6.5668347092E-02 2.9347662755E-03 4.8619577994E-02 - 6.7667217149E-02 3.1952123241E-03 1.0807930052E-02 - 5.9968935064E-02 -9.1113478227E-03 -6.7783155297E-02 - 2.5280909462E-02 -6.4202631163E-03 -3.6451184207E-02 - 4.0550695170E-02 -3.0522055719E-04 1.2421357633E-02 - 4.0338515302E-02 3.4397913724E-03 2.5355959660E-02 - 2.8120808072E-02 -9.8349165700E-03 -9.0398519569E-03 - 4.8260558945E-02 1.3965870046E-02 -2.2962735729E-02 - 5.3682017294E-02 3.3317305667E-03 2.5532967494E-02 - 7.1172922991E-04 -2.9434073954E-03 6.2773844658E-02 - 5.9484735637E-04 2.4313881435E-03 -6.2446587355E-02 + -7.6664496566E-02 1.5443352594E-02 -1.8523700060E-02 + -7.3810759144E-02 -4.7895467751E-03 -3.1622711193E-02 + -4.4655396092E-02 -7.0915642693E-03 5.7491035493E-02 + -2.6790715578E-02 -6.9939339305E-03 2.7845400234E-02 + -2.6146341764E-02 6.3493998100E-04 -1.3969822932E-02 + -5.4604389843E-02 1.2698184361E-03 -1.6273143406E-02 + -3.3520386837E-02 -4.6895880226E-03 2.3909392351E-03 + -4.8937863502E-02 9.8068891856E-03 -1.1593902266E-02 + -4.5714230809E-02 -4.2739704653E-03 1.7427781946E-02 + 6.5668347086E-02 2.9347662756E-03 4.8619578001E-02 + 6.7667217145E-02 3.1952123239E-03 1.0807930047E-02 + 5.9968935065E-02 -9.1113478230E-03 -6.7783155298E-02 + 2.5280909463E-02 -6.4202631176E-03 -3.6451184201E-02 + 4.0550695170E-02 -3.0522055837E-04 1.2421357630E-02 + 4.0338515305E-02 3.4397913707E-03 2.5355959658E-02 + 2.8120808073E-02 -9.8349165681E-03 -9.0398519529E-03 + 4.8260558946E-02 1.3965870047E-02 -2.2962735729E-02 + 5.3682017297E-02 3.3317305689E-03 2.5532967491E-02 + 7.1172921808E-04 -2.9434073965E-03 6.2773844697E-02 + 5.9484736710E-04 2.4313881438E-03 -6.2446587393E-02 :LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020276292E+01 :STRIO: - -2.5040776254E+00 1.5872415026E-01 1.4953972717E-01 - 1.5872415026E-01 -1.4969458929E+00 4.2953422303E-02 - 1.4953972717E-01 4.2953422303E-02 -8.6500391674E-01 + -2.5040776248E+00 1.5872415027E-01 1.4953972713E-01 + 1.5872415027E-01 -1.4969458926E+00 4.2953422311E-02 + 1.4953972713E-01 4.2953422311E-02 -8.6500391728E-01 :STRESS: - -7.5838077045E+00 -1.8051546383E-01 5.2484832623E-01 - -1.8051546383E-01 1.3870522838E+00 -2.3184331137E-01 - 5.2484832623E-01 -2.3184331137E-01 -2.2085753090E+01 -:PRESIO: 1.6220091450E+00 -:PRES: 9.4275028369E+00 -:PRESIG: 1.8041154853E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.6225120075E+03 1.8726365590E+02 -:TENST: -2.6308040686E+00 5.6366152705E-04 -:KENST: 1.1834626925E-02 8.4506591306E-04 -:FENST: -2.6426386955E+00 1.3903600634E-03 -:UENST: -2.6381928136E+00 1.4296043464E-03 -:TSENST: -4.4458819392E-03 3.9927710385E-05 -:AVGV: - 6.8295178305E-04 - 9.7906532547E-04 -:MAXV: - 1.2055088510E-03 - 1.0281241438E-03 + -7.5838077051E+00 -1.8051546382E-01 5.2484832622E-01 + -1.8051546382E-01 1.3870522842E+00 -2.3184331129E-01 + 5.2484832622E-01 -2.3184331129E-01 -2.2085753088E+01 +:PRESIO: 1.6220091449E+00 +:PRES: 9.4275028364E+00 +:PRESIG: 1.8041154852E+00 :MIND: Al - Al: 4.0174008869E+00 C - C: 1.7834643407E+01 diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout index bb987ef6..4c95b959 100644 --- a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout +++ b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 20:13:23 2023 * +* Start time: Mon Jun 24 20:09:50 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -113,43 +113,44 @@ Pseudocharge radii of atom type 2 : 6.89 6.87 6.88 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.68 GB Estimated memory per processor : 39.29 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6254185962E+00 1.619E-01 3.864 -2 -2.6410549263E+00 1.735E-01 1.195 -3 -2.6421350980E+00 1.500E-01 1.149 -4 -2.6410862231E+00 2.062E-02 1.141 -5 -2.6411082740E+00 1.594E-02 1.134 -6 -2.6411484994E+00 3.047E-02 1.119 -7 -2.6411051022E+00 2.481E-03 1.104 -8 -2.6411061584E+00 1.170E-03 1.099 -9 -2.6411064705E+00 3.971E-04 1.082 -10 -2.6411065622E+00 1.240E-04 1.070 -11 -2.6411065660E+00 3.653E-05 1.055 -12 -2.6411065663E+00 1.194E-05 1.044 -13 -2.6411065671E+00 6.858E-06 1.018 -14 -2.6411065658E+00 2.087E-06 1.019 -15 -2.6411065657E+00 7.232E-07 0.992 +1 -2.6254185962E+00 1.619E-01 4.444 +2 -2.6410549263E+00 1.735E-01 1.312 +3 -2.6421350980E+00 1.500E-01 1.301 +4 -2.6410862231E+00 2.062E-02 1.283 +5 -2.6411082740E+00 1.594E-02 1.271 +6 -2.6411484994E+00 3.047E-02 1.392 +7 -2.6411051022E+00 2.481E-03 1.257 +8 -2.6411061584E+00 1.170E-03 1.248 +9 -2.6411064705E+00 3.971E-04 1.230 +10 -2.6411065622E+00 1.240E-04 1.209 +11 -2.6411065660E+00 3.653E-05 1.201 +12 -2.6411065663E+00 1.194E-05 1.175 +13 -2.6411065671E+00 6.857E-06 1.202 +14 -2.6411065658E+00 2.087E-06 1.165 +15 -2.6411065657E+00 7.230E-07 1.134 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6411065657E+00 (Ha/atom) -Total free energy : -5.2822131314E+01 (Ha) -Band structure energy : -4.6242161125E+00 (Ha) +Total free energy : -5.2822131313E+01 (Ha) +Band structure energy : -4.6242161133E+00 (Ha) Exchange correlation energy : -2.3093638093E+01 (Ha) Self and correction energy : -7.6944743325E+01 (Ha) --Entropy*kb*T : -8.9539733615E-02 (Ha) -Fermi level : 8.3260168858E-02 (Ha) -RMS force : 5.7179891925E-02 (Ha/Bohr) -Maximum force : 8.4346504826E-02 (Ha/Bohr) -Time for force calculation : 0.087 (sec) -Pressure : 1.0553081420E+01 (GPa) -Maximum stress : 2.2161420607E+01 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 19.708 (sec) +-Entropy*kb*T : -8.9539733674E-02 (Ha) +Fermi level : 8.3260168850E-02 (Ha) +RMS force : 5.7179891959E-02 (Ha/Bohr) +Maximum force : 8.4346504832E-02 (Ha/Bohr) +Time for force calculation : 0.092 (sec) +Pressure : 1.0553081450E+01 (GPa) +Maximum stress : 2.2161420625E+01 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 22.499 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -165,21 +166,21 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6414929841E+00 3.483E-02 1.188 -2 -2.6413655508E+00 5.382E-02 1.143 -3 -2.6412693190E+00 3.664E-02 1.162 -4 -2.6412019655E+00 1.147E-02 1.121 -5 -2.6411989908E+00 8.867E-03 1.140 -6 -2.6411947476E+00 1.047E-03 1.097 -7 -2.6411948856E+00 4.056E-04 1.094 -8 -2.6411949693E+00 1.733E-04 1.080 -9 -2.6411949871E+00 4.711E-05 1.061 -10 -2.6411949871E+00 1.558E-05 1.041 -11 -2.6411949880E+00 6.571E-06 1.018 -12 -2.6411949876E+00 6.370E-06 1.010 -13 -2.6411949924E+00 1.628E-06 1.005 -14 -2.6411949934E+00 1.404E-06 0.972 -15 -2.6411949903E+00 2.755E-07 0.987 +1 -2.6414929841E+00 3.483E-02 1.326 +2 -2.6413655508E+00 5.382E-02 1.287 +3 -2.6412693190E+00 3.664E-02 1.407 +4 -2.6412019655E+00 1.147E-02 1.265 +5 -2.6411989908E+00 8.867E-03 1.255 +6 -2.6411947476E+00 1.047E-03 1.246 +7 -2.6411948856E+00 4.056E-04 1.470 +8 -2.6411949693E+00 1.733E-04 1.211 +9 -2.6411949871E+00 4.711E-05 1.194 +10 -2.6411949871E+00 1.558E-05 1.187 +11 -2.6411949880E+00 6.571E-06 1.156 +12 -2.6411949876E+00 6.370E-06 1.137 +13 -2.6411949924E+00 1.628E-06 1.142 +14 -2.6411949934E+00 1.404E-06 1.111 +15 -2.6411949903E+00 2.755E-07 1.180 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -189,15 +190,15 @@ Total free energy : -5.2823899806E+01 (Ha) Band structure energy : -4.6238229038E+00 (Ha) Exchange correlation energy : -2.3092384506E+01 (Ha) Self and correction energy : -7.6944748915E+01 (Ha) --Entropy*kb*T : -8.9590918477E-02 (Ha) +-Entropy*kb*T : -8.9590918476E-02 (Ha) Fermi level : 8.3254271379E-02 (Ha) -RMS force : 5.7182125663E-02 (Ha/Bohr) -Maximum force : 8.5975957367E-02 (Ha/Bohr) -Time for force calculation : 0.088 (sec) -Pressure : 1.0521966392E+01 (GPa) -Maximum stress : 2.2153849122E+01 (GPa) -Time for stress calculation : 0.142 (sec) -MD step time : 16.623 (sec) +RMS force : 5.7182125660E-02 (Ha/Bohr) +Maximum force : 8.5975957357E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 1.0521966391E+01 (GPa) +Maximum stress : 2.2153849121E+01 (GPa) +Time for stress calculation : 0.150 (sec) +MD step time : 19.187 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -213,39 +214,39 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6416995620E+00 3.537E-02 1.177 -2 -2.6414654054E+00 3.924E-02 1.165 -3 -2.6414948825E+00 4.816E-02 1.129 -4 -2.6413779426E+00 4.713E-03 1.119 -5 -2.6413801210E+00 7.930E-03 1.111 -6 -2.6413765730E+00 1.149E-03 1.110 -7 -2.6413767285E+00 4.255E-04 1.100 -8 -2.6413768217E+00 1.706E-04 1.103 -9 -2.6413768405E+00 4.358E-05 1.059 -10 -2.6413768408E+00 1.487E-05 1.060 -11 -2.6413768421E+00 7.063E-06 1.021 -12 -2.6413768417E+00 8.398E-06 0.996 -13 -2.6413768445E+00 2.327E-06 0.997 -14 -2.6413768451E+00 1.143E-06 0.972 -15 -2.6413768422E+00 3.932E-07 1.054 +1 -2.6416995620E+00 3.537E-02 1.346 +2 -2.6414654054E+00 3.924E-02 1.282 +3 -2.6414948825E+00 4.816E-02 1.265 +4 -2.6413779426E+00 4.713E-03 1.258 +5 -2.6413801210E+00 7.930E-03 1.246 +6 -2.6413765730E+00 1.149E-03 1.249 +7 -2.6413767285E+00 4.255E-04 1.239 +8 -2.6413768217E+00 1.706E-04 1.216 +9 -2.6413768405E+00 4.358E-05 1.193 +10 -2.6413768408E+00 1.487E-05 1.237 +11 -2.6413768421E+00 7.063E-06 1.153 +12 -2.6413768417E+00 8.398E-06 1.145 +13 -2.6413768445E+00 2.327E-06 1.217 +14 -2.6413768451E+00 1.143E-06 1.119 +15 -2.6413768422E+00 3.931E-07 1.115 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6413768422E+00 (Ha/atom) Total free energy : -5.2827536843E+01 (Ha) -Band structure energy : -4.6213875959E+00 (Ha) +Band structure energy : -4.6213875957E+00 (Ha) Exchange correlation energy : -2.3090500993E+01 (Ha) Self and correction energy : -7.6944766231E+01 (Ha) --Entropy*kb*T : -8.9594156020E-02 (Ha) -Fermi level : 8.3277580637E-02 (Ha) -RMS force : 5.7184574486E-02 (Ha/Bohr) -Maximum force : 8.7097234906E-02 (Ha/Bohr) -Time for force calculation : 0.088 (sec) -Pressure : 1.0466652384E+01 (GPa) -Maximum stress : 2.2159549249E+01 (GPa) -Time for stress calculation : 0.142 (sec) -MD step time : 16.680 (sec) +-Entropy*kb*T : -8.9594156009E-02 (Ha) +Fermi level : 8.3277580641E-02 (Ha) +RMS force : 5.7184574479E-02 (Ha/Bohr) +Maximum force : 8.7097234898E-02 (Ha/Bohr) +Time for force calculation : 0.092 (sec) +Pressure : 1.0466652378E+01 (GPa) +Maximum stress : 2.2159549245E+01 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 18.881 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -261,17 +262,17 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6415431072E+00 2.904E-03 1.103 -2 -2.6416505720E+00 7.103E-04 1.073 -3 -2.6416509194E+00 4.876E-04 1.062 -4 -2.6416509445E+00 6.558E-04 1.070 -5 -2.6416509147E+00 1.861E-04 1.108 -6 -2.6416509190E+00 2.259E-04 1.048 -7 -2.6416509163E+00 3.851E-05 1.048 -8 -2.6416509171E+00 1.467E-05 1.043 -9 -2.6416509154E+00 5.976E-06 1.040 -10 -2.6416509174E+00 1.306E-06 1.004 -11 -2.6416509178E+00 6.555E-07 0.988 +1 -2.6415431072E+00 2.904E-03 1.234 +2 -2.6416505720E+00 7.103E-04 1.208 +3 -2.6416509194E+00 4.877E-04 1.190 +4 -2.6416509445E+00 6.559E-04 1.190 +5 -2.6416509147E+00 1.861E-04 1.185 +6 -2.6416509190E+00 2.259E-04 1.180 +7 -2.6416509163E+00 3.851E-05 1.176 +8 -2.6416509171E+00 1.467E-05 1.176 +9 -2.6416509154E+00 5.976E-06 1.164 +10 -2.6416509174E+00 1.306E-06 1.276 +11 -2.6416509178E+00 6.555E-07 1.119 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -281,15 +282,15 @@ Total free energy : -5.2833018356E+01 (Ha) Band structure energy : -4.6169859206E+00 (Ha) Exchange correlation energy : -2.3088043987E+01 (Ha) Self and correction energy : -7.6944793510E+01 (Ha) --Entropy*kb*T : -8.9538176366E-02 (Ha) +-Entropy*kb*T : -8.9538176365E-02 (Ha) Fermi level : 8.3328740780E-02 (Ha) -RMS force : 5.7187224141E-02 (Ha/Bohr) -Maximum force : 8.7668448745E-02 (Ha/Bohr) -Time for force calculation : 0.088 (sec) +RMS force : 5.7187224143E-02 (Ha/Bohr) +Maximum force : 8.7668448744E-02 (Ha/Bohr) +Time for force calculation : 0.092 (sec) Pressure : 1.0387369653E+01 (GPa) -Maximum stress : 2.2176534673E+01 (GPa) -Time for stress calculation : 0.143 (sec) -MD step time : 12.087 (sec) +Maximum stress : 2.2176534672E+01 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 13.646 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -305,17 +306,17 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6419084438E+00 2.924E-03 1.100 -2 -2.6420179930E+00 8.215E-04 1.107 -3 -2.6420184392E+00 1.198E-03 1.150 -4 -2.6420183764E+00 6.116E-04 1.054 -5 -2.6420183650E+00 2.381E-04 1.055 -6 -2.6420183663E+00 3.040E-04 1.049 -7 -2.6420183613E+00 3.352E-05 1.043 -8 -2.6420183626E+00 1.311E-05 1.099 -9 -2.6420183608E+00 5.232E-06 1.010 -10 -2.6420183633E+00 1.414E-06 1.134 -11 -2.6420183625E+00 5.399E-07 1.097 +1 -2.6419084438E+00 2.924E-03 1.244 +2 -2.6420179930E+00 8.215E-04 1.217 +3 -2.6420184392E+00 1.198E-03 1.206 +4 -2.6420183764E+00 6.116E-04 1.203 +5 -2.6420183650E+00 2.381E-04 1.205 +6 -2.6420183663E+00 3.040E-04 1.186 +7 -2.6420183613E+00 3.352E-05 1.193 +8 -2.6420183626E+00 1.311E-05 1.177 +9 -2.6420183608E+00 5.232E-06 1.163 +10 -2.6420183633E+00 1.414E-06 1.145 +11 -2.6420183625E+00 5.399E-07 1.122 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -327,13 +328,13 @@ Exchange correlation energy : -2.3085099775E+01 (Ha) Self and correction energy : -7.6944829030E+01 (Ha) -Entropy*kb*T : -8.9407737603E-02 (Ha) Fermi level : 8.3405076606E-02 (Ha) -RMS force : 5.7191212203E-02 (Ha/Bohr) -Maximum force : 8.7677954135E-02 (Ha/Bohr) +RMS force : 5.7191212207E-02 (Ha/Bohr) +Maximum force : 8.7677954134E-02 (Ha/Bohr) Time for force calculation : 0.092 (sec) -Pressure : 1.0284247541E+01 (GPa) -Maximum stress : 2.2200036021E+01 (GPa) +Pressure : 1.0284247542E+01 (GPa) +Maximum stress : 2.2200036020E+01 (GPa) Time for stress calculation : 0.144 (sec) -MD step time : 12.390 (sec) +MD step time : 13.605 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -349,35 +350,35 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6423702958E+00 2.958E-03 1.111 -2 -2.6424822707E+00 8.776E-04 1.073 -3 -2.6424827332E+00 1.165E-03 1.070 -4 -2.6424826941E+00 7.717E-04 1.055 -5 -2.6424826723E+00 2.786E-04 1.047 -6 -2.6424826736E+00 2.803E-04 1.081 -7 -2.6424826678E+00 3.614E-05 1.046 -8 -2.6424826692E+00 1.456E-05 1.045 -9 -2.6424826677E+00 5.421E-06 1.015 -10 -2.6424826701E+00 1.469E-06 0.996 -11 -2.6424826690E+00 5.172E-07 0.985 +1 -2.6423702958E+00 2.958E-03 1.250 +2 -2.6424822707E+00 8.776E-04 1.226 +3 -2.6424827332E+00 1.165E-03 1.203 +4 -2.6424826941E+00 7.717E-04 1.199 +5 -2.6424826723E+00 2.786E-04 1.191 +6 -2.6424826736E+00 2.803E-04 1.191 +7 -2.6424826678E+00 3.614E-05 1.192 +8 -2.6424826692E+00 1.456E-05 1.189 +9 -2.6424826677E+00 5.421E-06 1.151 +10 -2.6424826701E+00 1.469E-06 1.144 +11 -2.6424826690E+00 5.172E-07 1.123 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6424826690E+00 (Ha/atom) Total free energy : -5.2849653380E+01 (Ha) -Band structure energy : -4.6029713971E+00 (Ha) +Band structure energy : -4.6029713972E+00 (Ha) Exchange correlation energy : -2.3081782494E+01 (Ha) Self and correction energy : -7.6944871308E+01 (Ha) --Entropy*kb*T : -8.9186399816E-02 (Ha) +-Entropy*kb*T : -8.9186399815E-02 (Ha) Fermi level : 8.3502474041E-02 (Ha) -RMS force : 5.7196664980E-02 (Ha/Bohr) -Maximum force : 8.7136014620E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) +RMS force : 5.7196664984E-02 (Ha/Bohr) +Maximum force : 8.7136014618E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) Pressure : 1.0157408668E+01 (GPa) Maximum stress : 2.2222854443E+01 (GPa) -Time for stress calculation : 0.145 (sec) -MD step time : 12.017 (sec) +Time for stress calculation : 1.349 (sec) +MD step time : 14.792 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -393,17 +394,17 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6429311439E+00 2.981E-03 1.109 -2 -2.6430452175E+00 1.033E-03 1.072 -3 -2.6430457533E+00 1.460E-03 1.065 -4 -2.6430456866E+00 7.227E-04 1.048 -5 -2.6430456613E+00 3.370E-04 1.058 -6 -2.6430456631E+00 3.320E-04 1.062 -7 -2.6430456577E+00 3.765E-05 1.044 -8 -2.6430456590E+00 1.724E-05 1.043 -9 -2.6430456579E+00 5.398E-06 1.041 -10 -2.6430456600E+00 1.581E-06 1.006 -11 -2.6430456584E+00 7.237E-07 0.998 +1 -2.6429311439E+00 2.981E-03 1.239 +2 -2.6430452175E+00 1.033E-03 1.207 +3 -2.6430457533E+00 1.460E-03 1.525 +4 -2.6430456866E+00 7.227E-04 1.198 +5 -2.6430456613E+00 3.370E-04 1.225 +6 -2.6430456631E+00 3.320E-04 1.187 +7 -2.6430456577E+00 3.765E-05 1.192 +8 -2.6430456590E+00 1.724E-05 1.183 +9 -2.6430456579E+00 5.398E-06 1.186 +10 -2.6430456600E+00 1.581E-06 1.144 +11 -2.6430456584E+00 7.237E-07 1.125 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -413,15 +414,15 @@ Total free energy : -5.2860913167E+01 (Ha) Band structure energy : -4.5939291130E+00 (Ha) Exchange correlation energy : -2.3078210198E+01 (Ha) Self and correction energy : -7.6944918345E+01 (Ha) --Entropy*kb*T : -8.8859418550E-02 (Ha) +-Entropy*kb*T : -8.8859418549E-02 (Ha) Fermi level : 8.3616734038E-02 (Ha) -RMS force : 5.7199590992E-02 (Ha/Bohr) -Maximum force : 8.6077104526E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.0007124100E+01 (GPa) -Maximum stress : 2.2234908093E+01 (GPa) -Time for stress calculation : 0.141 (sec) -MD step time : 12.032 (sec) +RMS force : 5.7199590995E-02 (Ha/Bohr) +Maximum force : 8.6077104523E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 1.0007124101E+01 (GPa) +Maximum stress : 2.2234908092E+01 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 18.122 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -437,35 +438,35 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6435920990E+00 3.013E-03 1.102 -2 -2.6437074480E+00 1.007E-03 1.077 -3 -2.6437080041E+00 1.179E-03 1.083 -4 -2.6437079640E+00 7.856E-04 1.074 -5 -2.6437079380E+00 1.831E-04 1.045 -6 -2.6437079438E+00 3.972E-04 1.062 -7 -2.6437079370E+00 4.158E-05 1.051 -8 -2.6437079366E+00 1.574E-05 1.060 -9 -2.6437079361E+00 3.535E-06 1.018 -10 -2.6437079360E+00 1.306E-06 0.989 -11 -2.6437079397E+00 5.530E-07 0.982 +1 -2.6435920990E+00 3.013E-03 1.255 +2 -2.6437074480E+00 1.007E-03 1.231 +3 -2.6437080041E+00 1.179E-03 1.204 +4 -2.6437079640E+00 7.856E-04 1.196 +5 -2.6437079380E+00 1.831E-04 1.204 +6 -2.6437079438E+00 3.972E-04 1.186 +7 -2.6437079370E+00 4.158E-05 1.181 +8 -2.6437079366E+00 1.574E-05 1.184 +9 -2.6437079361E+00 3.535E-06 1.158 +10 -2.6437079360E+00 1.306E-06 1.130 +11 -2.6437079397E+00 5.530E-07 1.119 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6437079397E+00 (Ha/atom) Total free energy : -5.2874158794E+01 (Ha) -Band structure energy : -4.5840251762E+00 (Ha) +Band structure energy : -4.5840251763E+00 (Ha) Exchange correlation energy : -2.3074532408E+01 (Ha) Self and correction energy : -7.6944967240E+01 (Ha) --Entropy*kb*T : -8.8417596291E-02 (Ha) +-Entropy*kb*T : -8.8417596289E-02 (Ha) Fermi level : 8.3744037273E-02 (Ha) -RMS force : 5.7191105049E-02 (Ha/Bohr) -Maximum force : 8.4553273120E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 9.8341536635E+00 (GPa) -Maximum stress : 2.2224377227E+01 (GPa) -Time for stress calculation : 0.141 (sec) -MD step time : 12.039 (sec) +RMS force : 5.7191105052E-02 (Ha/Bohr) +Maximum force : 8.4553273116E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 9.8341536633E+00 (GPa) +Maximum stress : 2.2224377226E+01 (GPa) +Time for stress calculation : 0.151 (sec) +MD step time : 13.586 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -481,17 +482,17 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6443508194E+00 3.049E-03 1.121 -2 -2.6444693285E+00 1.337E-03 1.095 -3 -2.6444700152E+00 1.867E-03 1.097 -4 -2.6444698728E+00 7.020E-04 1.051 -5 -2.6444698487E+00 2.846E-04 1.056 -6 -2.6444698570E+00 4.138E-04 1.042 -7 -2.6444698478E+00 4.032E-05 1.046 -8 -2.6444698491E+00 1.946E-05 1.083 -9 -2.6444698487E+00 4.305E-06 1.011 -10 -2.6444698491E+00 1.612E-06 1.023 -11 -2.6444698487E+00 8.773E-07 0.972 +1 -2.6443508194E+00 3.049E-03 1.241 +2 -2.6444693285E+00 1.337E-03 1.254 +3 -2.6444700152E+00 1.867E-03 1.223 +4 -2.6444698728E+00 7.020E-04 1.258 +5 -2.6444698487E+00 2.846E-04 1.245 +6 -2.6444698570E+00 4.138E-04 1.189 +7 -2.6444698478E+00 4.032E-05 1.188 +8 -2.6444698491E+00 1.946E-05 1.182 +9 -2.6444698487E+00 4.305E-06 1.153 +10 -2.6444698491E+00 1.612E-06 1.143 +11 -2.6444698487E+00 8.772E-07 1.118 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -501,15 +502,15 @@ Total free energy : -5.2889396974E+01 (Ha) Band structure energy : -4.5737411668E+00 (Ha) Exchange correlation energy : -2.3070931141E+01 (Ha) Self and correction energy : -7.6945014836E+01 (Ha) --Entropy*kb*T : -8.7858377951E-02 (Ha) -Fermi level : 8.3880676994E-02 (Ha) -RMS force : 5.7157757688E-02 (Ha/Bohr) -Maximum force : 8.7284926575E-02 (Ha/Bohr) -Time for force calculation : 0.087 (sec) -Pressure : 9.6401620528E+00 (GPa) -Maximum stress : 2.2178857492E+01 (GPa) -Time for stress calculation : 0.143 (sec) -MD step time : 12.090 (sec) +-Entropy*kb*T : -8.7858377945E-02 (Ha) +Fermi level : 8.3880676995E-02 (Ha) +RMS force : 5.7157757689E-02 (Ha/Bohr) +Maximum force : 8.7284926580E-02 (Ha/Bohr) +Time for force calculation : 0.102 (sec) +Pressure : 9.6401620512E+00 (GPa) +Maximum stress : 2.2178857490E+01 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 13.747 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -525,39 +526,39 @@ Mesh spacing in z direction : 0.149658 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6452112915E+00 3.067E-03 1.117 -2 -2.6453325537E+00 1.167E-03 1.061 -3 -2.6453331700E+00 9.369E-04 1.066 -4 -2.6453332038E+00 8.802E-04 1.055 -5 -2.6453331566E+00 2.313E-04 1.056 -6 -2.6453331613E+00 2.684E-04 1.043 -7 -2.6453331581E+00 5.550E-05 1.040 -8 -2.6453331587E+00 1.954E-05 1.068 -9 -2.6453331581E+00 3.888E-06 1.019 -10 -2.6453331587E+00 1.256E-06 1.012 -11 -2.6453331611E+00 6.615E-07 0.978 +1 -2.6452112915E+00 3.067E-03 1.242 +2 -2.6453325537E+00 1.167E-03 1.206 +3 -2.6453331700E+00 9.369E-04 1.205 +4 -2.6453332038E+00 8.802E-04 1.228 +5 -2.6453331566E+00 2.313E-04 1.193 +6 -2.6453331613E+00 2.684E-04 1.183 +7 -2.6453331581E+00 5.550E-05 1.184 +8 -2.6453331587E+00 1.954E-05 1.175 +9 -2.6453331581E+00 3.888E-06 1.159 +10 -2.6453331587E+00 1.256E-06 1.134 +11 -2.6453331611E+00 6.615E-07 1.122 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6453331611E+00 (Ha/atom) Total free energy : -5.2906663221E+01 (Ha) -Band structure energy : -4.5636585477E+00 (Ha) +Band structure energy : -4.5636585478E+00 (Ha) Exchange correlation energy : -2.3067629555E+01 (Ha) Self and correction energy : -7.6945058434E+01 (Ha) --Entropy*kb*T : -8.7183873144E-02 (Ha) +-Entropy*kb*T : -8.7183873141E-02 (Ha) Fermi level : 8.4023753317E-02 (Ha) -RMS force : 5.7086106457E-02 (Ha/Bohr) -Maximum force : 9.0960683670E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 9.4275028369E+00 (GPa) -Maximum stress : 2.2085753090E+01 (GPa) -Time for stress calculation : 0.142 (sec) -MD step time : 12.003 (sec) +RMS force : 5.7086106461E-02 (Ha/Bohr) +Maximum force : 9.0960683672E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 9.4275028364E+00 (GPa) +Maximum stress : 2.2085753088E+01 (GPa) +Time for stress calculation : 0.143 (sec) +MD step time : 13.562 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 137.776 sec +Total walltime : 161.937 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd index 72b50aa2..f7f5b160 100644 --- a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd +++ b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd @@ -22,14 +22,13 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 3.31 +:MDTM: 3.77 :TWIST: 0 :TEL: 2400 :TIO: 2400 @@ -38,7 +37,7 @@ :KENIG: 1.1400521628E-02 :FEN: -2.6411639230E+00 :UEN: -2.6366860994E+00 -:TSEN: -4.4778235924E-03 +:TSEN: -4.4778235925E-03 :NPT_NP_HAMIL: 0.0000000000E+00 :R: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -83,60 +82,47 @@ 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 :F: - -8.4207455902E-02 -3.0226825531E-08 -4.3603520942E-04 - -8.4294245283E-02 -2.8801558273E-08 3.6530770366E-04 - -5.2741273137E-02 -1.7574002492E-08 5.2788603898E-05 - -5.2861637400E-02 1.4815602688E-04 -1.1995721441E-03 - -5.2870593292E-02 1.3656476410E-04 1.1890989413E-03 - -5.0258812687E-02 -1.5791001586E-03 8.2901676400E-06 - -5.2861671993E-02 -1.4811495079E-04 -1.1995357162E-03 - -5.2870635298E-02 -1.3651901169E-04 1.1890553186E-03 - -5.0258888153E-02 1.5791402203E-03 8.2966518786E-06 - 8.4232894973E-02 -3.2905820053E-08 -4.3519520990E-04 - 8.4295550129E-02 -2.7648924028E-08 3.7215867874E-04 - 5.2752281283E-02 -2.0579442613E-08 5.6371606892E-05 - 5.2860994304E-02 1.5000715605E-04 -1.2002466622E-03 - 5.2872096257E-02 1.3766419538E-04 1.1896074632E-03 - 5.0260289802E-02 -1.5777692663E-03 8.1804496897E-06 - 5.2861030517E-02 -1.4996628256E-04 -1.2002091562E-03 - 5.2872135991E-02 -1.3761867668E-04 1.1895627710E-03 - 5.0260364787E-02 1.5778097153E-03 8.1870768555E-06 - -4.8124380007E-05 -1.2325380384E-08 3.7962176728E-02 - 5.6994800734E-06 -8.3669353902E-08 -3.7928288064E-02 + -8.4207455905E-02 -3.0227311352E-08 -4.3603521362E-04 + -8.4294245286E-02 -2.8802002232E-08 3.6530770673E-04 + -5.2741273136E-02 -1.7574446319E-08 5.2788605825E-05 + -5.2861637399E-02 1.4815603119E-04 -1.1995721438E-03 + -5.2870593291E-02 1.3656476922E-04 1.1890989417E-03 + -5.0258812686E-02 -1.5791001547E-03 8.2901674673E-06 + -5.2861671991E-02 -1.4811495479E-04 -1.1995357159E-03 + -5.2870635296E-02 -1.3651901643E-04 1.1890553189E-03 + -5.0258888152E-02 1.5791402165E-03 8.2966519006E-06 + 8.4232894976E-02 -3.2905999208E-08 -4.3519521401E-04 + 8.4295550132E-02 -2.7649315278E-08 3.7215868169E-04 + 5.2752281283E-02 -2.0579748199E-08 5.6371608870E-05 + 5.2860994303E-02 1.5000716046E-04 -1.2002466618E-03 + 5.2872096256E-02 1.3766420048E-04 1.1896074634E-03 + 5.0260289801E-02 -1.5777692624E-03 8.1804496950E-06 + 5.2861030516E-02 -1.4996628658E-04 -1.2002091559E-03 + 5.2872135989E-02 -1.3761868146E-04 1.1895627711E-03 + 5.0260364786E-02 1.5778097117E-03 8.1870768697E-06 + -4.8124380354E-05 -1.2330893768E-08 3.7962176742E-02 + 5.6994795402E-06 -8.3663435592E-08 -3.7928288081E-02 :LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020212061E+01 :STRIO: -1.5729135264E+00 1.6646213304E-01 -3.0701669489E-01 1.6646213304E-01 -1.6073820576E+00 6.5632546225E-02 -3.0701669489E-01 6.5632546225E-02 -1.0232852406E+00 :STRESS: - -1.1270966186E+01 -1.1428798216E-07 9.0104990153E-04 - -1.1428798216E-07 1.8844178376E+00 5.3368857606E-09 - 9.0104990153E-04 5.3368857606E-09 -2.2117981641E+01 + -1.1270966188E+01 -1.1427547530E-07 9.0104990251E-04 + -1.1427547530E-07 1.8844178364E+00 5.3452372789E-09 + 9.0104990251E-04 5.3452372789E-09 -2.2117981643E+01 :PRESIO: 1.4011936082E+00 -:PRES: 1.0501509997E+01 +:PRES: 1.0501509998E+01 :PRESIG: 1.4749406402E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.4000000000E+03 0.0000000000E+00 -:TENST: -2.6303334274E+00 0.0000000000E+00 -:KENST: 1.0830495547E-02 0.0000000000E+00 -:FENST: -2.6411639230E+00 0.0000000000E+00 -:UENST: -2.6366860994E+00 0.0000000000E+00 -:TSENST: -4.4778235924E-03 0.0000000000E+00 -:AVGV: - 6.6567395463E-04 - 3.9054116326E-04 -:MAXV: - 1.0262755809E-03 - 3.9160634742E-04 :MIND: Al - Al: 4.3400663469E+00 C - C: 4.3400663469E+00 Al - C: 4.4408516321E+00 :MDSTEP: 2 -:MDTM: 2.61 +:MDTM: 2.88 :TWIST: 0 :TEL: 2400 -:TIO: 2408.99198513171 +:TIO: 2408.99198513991 :TEN: -2.6303877790E+00 :KEN: 1.0871073737E-02 :KENIG: 1.1443235512E-02 @@ -145,7 +131,7 @@ Al - C: 4.4408516321E+00 :TSEN: -4.4802302322E-03 :NPT_NP_HAMIL: 0.0000000000E+00 :R: - 1.3319418421E+01 2.8424802924E-02 1.8142672813E-02 + 1.3319418421E+01 2.8424802924E-02 1.8142672812E-02 1.3321238801E+01 1.7473463731E+01 4.3614664060E+00 2.4829363830E-02 1.7461192344E+01 8.6674087313E+00 1.3307121869E+01 5.8210240591E+00 1.3001607440E+01 @@ -155,7 +141,7 @@ Al - C: 4.4408516321E+00 1.3322501586E+01 1.1658708151E+01 4.3563608996E+00 1.7049416348E-02 1.1633745482E+01 8.6862029360E+00 4.4252763794E+00 1.7478841075E+01 1.2994639571E+01 - 4.4446007213E+00 7.9848330206E-04 4.3273541643E+00 + 4.4446007213E+00 7.9848330204E-04 4.3273541643E+00 4.4467214896E+00 1.7460323303E+01 8.6981096199E+00 4.4654076101E+00 5.8247198253E+00 1.5687553368E-02 4.4751865607E+00 5.8410833215E+00 4.3379999454E+00 @@ -163,103 +149,90 @@ Al - C: 4.4408516321E+00 4.4452076256E+00 1.1618649652E+01 1.3017720110E+01 4.4294116635E+00 1.1677953352E+01 4.3389477956E+00 4.4367315485E+00 1.1653753713E+01 8.6623563565E+00 - 8.8899141417E+00 7.5603688073E-03 1.4687318513E-02 + 8.8899141417E+00 7.5603688069E-03 1.4687318514E-02 8.8667076293E+00 1.7478239711E+01 4.3315036577E+00 :V: - -7.6188640990E-05 6.8755118358E-04 4.3884266141E-04 - -3.2156532481E-05 -1.5726498836E-04 5.1762262972E-04 - 6.0058317850E-04 -4.5409050405E-04 -3.0779474235E-04 + -7.6188640993E-05 6.8755118358E-04 4.3884266141E-04 + -3.2156532483E-05 -1.5726498836E-04 5.1762262972E-04 + 6.0058317851E-04 -4.5409050405E-04 -3.0779474234E-04 -3.7362287029E-04 -1.3606582448E-04 -4.5004967791E-04 2.4213775515E-04 4.0531958024E-04 -3.2919135961E-05 - -2.1480877178E-04 3.6837491984E-04 -5.9853935920E-05 + -2.1480877178E-04 3.6837491985E-04 -5.9853935920E-05 -8.3861774230E-04 -5.9320111345E-04 2.6487845525E-04 - -1.6117526099E-06 1.3084827974E-04 3.9412847745E-04 + -1.6117526084E-06 1.3084827973E-04 3.9412847745E-04 4.1239851058E-04 -4.7295933196E-04 1.4680744845E-04 -3.7674081556E-04 -2.7195515066E-05 -6.1859144150E-04 - 9.0684559044E-05 1.9314052620E-05 -3.0749873488E-04 + 9.0684559047E-05 1.9314052620E-05 -3.0749873487E-04 1.4198260080E-04 -4.7511122377E-04 4.3481136494E-04 - 5.9397040526E-04 -4.6671064579E-05 3.7945719146E-04 - 8.3050780896E-04 3.4913611827E-04 -4.9994068433E-05 + 5.9397040526E-04 -4.6671064575E-05 3.7945719146E-04 + 8.3050780896E-04 3.4913611828E-04 -4.9994068433E-05 -6.5445342256E-04 5.6992577956E-04 -2.9840891634E-04 1.0536461682E-04 -8.3810367816E-04 -6.0309583665E-05 - -2.7671481261E-04 5.9635936762E-04 -2.7067064847E-05 - -9.9658330857E-05 1.1008241546E-05 -4.3000372635E-04 - 1.9860818459E-04 1.8287340586E-04 3.5526308675E-04 - -3.6272077677E-04 -4.1741559567E-05 -2.0712902775E-04 + -2.7671481261E-04 5.9635936761E-04 -2.7067064847E-05 + -9.9658330857E-05 1.1008241543E-05 -4.3000372635E-04 + 1.9860818459E-04 1.8287340585E-04 3.5526308677E-04 + -3.6272077677E-04 -4.1741559556E-05 -2.0712902779E-04 :F: - -8.5793066450E-02 2.1038561219E-03 -2.8342254624E-03 - -8.4334551919E-02 -7.8432537334E-04 -3.1544193146E-03 - -5.3637485354E-02 -9.8617595787E-04 7.3207293441E-03 - -4.9585517298E-02 -6.8981189311E-04 2.3192533727E-03 - -5.0086857159E-02 2.6450041069E-04 -7.9336221554E-04 - -5.2050342700E-02 -1.1228393024E-03 -2.0133837415E-03 - -5.0434642439E-02 -6.0335759796E-04 -6.6957734261E-04 - -5.3708490410E-02 9.9601037542E-04 -4.7984798746E-04 - -5.1145937289E-02 8.9830924315E-04 2.1406998038E-03 - 8.4462332041E-02 8.2343658935E-05 4.9941694177E-03 - 8.4200062613E-02 4.1044072930E-04 1.7592334863E-03 - 5.5167073886E-02 -9.0452665239E-04 -8.1050451266E-03 - 4.9591435911E-02 -6.4123031906E-04 -5.6713587790E-03 - 5.1730899671E-02 7.3589723123E-05 2.2183046644E-03 - 5.0280468897E-02 -8.3918226341E-04 3.9301270366E-03 - 4.9719302572E-02 -1.6583142168E-03 -2.8595423351E-03 - 5.3714112296E-02 1.5160852976E-03 -1.4681496264E-03 - 5.2005527380E-02 1.9156925479E-03 3.3701654609E-03 - 5.7533721989E-04 -3.1008621257E-04 3.9292154333E-02 - -6.6966146732E-04 2.7902168076E-04 -3.9295924988E-02 + -8.5793066451E-02 2.1038561260E-03 -2.8342254563E-03 + -8.4334551922E-02 -7.8432537320E-04 -3.1544193175E-03 + -5.3637485352E-02 -9.8617595974E-04 7.3207293399E-03 + -4.9585517297E-02 -6.8981190009E-04 2.3192533748E-03 + -5.0086857152E-02 2.6450040116E-04 -7.9336222078E-04 + -5.2050342698E-02 -1.1228393065E-03 -2.0133837397E-03 + -5.0434642429E-02 -6.0335759655E-04 -6.6957734337E-04 + -5.3708490401E-02 9.9601038105E-04 -4.7984798597E-04 + -5.1145937285E-02 8.9830924533E-04 2.1406998018E-03 + 8.4462332042E-02 8.2343662610E-05 4.9941694246E-03 + 8.4200062616E-02 4.1044072865E-04 1.7592334811E-03 + 5.5167073884E-02 -9.0452665333E-04 -8.1050451295E-03 + 4.9591435910E-02 -6.4123032520E-04 -5.6713587783E-03 + 5.1730899668E-02 7.3589713752E-05 2.2183046590E-03 + 5.0280468892E-02 -8.3918226699E-04 3.9301270400E-03 + 4.9719302560E-02 -1.6583142157E-03 -2.8595423352E-03 + 5.3714112286E-02 1.5160853040E-03 -1.4681496263E-03 + 5.2005527376E-02 1.9156925492E-03 3.3701654596E-03 + 5.7533721852E-04 -3.1008620117E-04 3.9292154349E-02 + -6.6966146561E-04 2.7902168665E-04 -3.9295924997E-02 :LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020213434E+01 :STRIO: -1.5749732089E+00 1.6498851204E-01 -2.5330879981E-01 - 1.6498851204E-01 -1.6056460374E+00 6.0871972050E-02 - -2.5330879981E-01 6.0871972050E-02 -1.0384179580E+00 + 1.6498851204E-01 -1.6056460374E+00 6.0871972054E-02 + -2.5330879981E-01 6.0871972054E-02 -1.0384179580E+00 :STRESS: - -1.1182460598E+01 -1.9024766769E-02 7.7085699564E-02 - -1.9024766769E-02 1.8839871838E+00 -3.7094127204E-02 - 7.7085699564E-02 -3.7094127204E-02 -2.2108768015E+01 + -1.1182460597E+01 -1.9024766787E-02 7.7085699569E-02 + -1.9024766787E-02 1.8839871841E+00 -3.7094127172E-02 + 7.7085699569E-02 -3.7094127172E-02 -2.2108768015E+01 :PRESIO: 1.4063457348E+00 :PRES: 1.0469080476E+01 :PRESIG: 1.4804665859E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.4044959926E+03 4.4959925658E+00 -:TENST: -2.6303606032E+00 2.7175812718E-05 -:KENST: 1.0850784642E-02 2.0289094777E-05 -:FENST: -2.6412113879E+00 4.7464902445E-05 -:UENST: -2.6367323610E+00 4.6261575890E-05 -:TSENST: -4.4790269123E-03 1.2033199195E-06 -:AVGV: - 6.6543220069E-04 - 4.3299053902E-04 -:MAXV: - 1.0608147222E-03 - 4.4620595510E-04 :MIND: Al - Al: 4.2966233745E+00 C - C: 1.7996112872E+01 Al - C: 4.4295547662E+00 :MDSTEP: 3 -:MDTM: 2.61 +:MDTM: 2.90 :TWIST: 0 :TEL: 2400 -:TIO: 2438.01665003733 +:TIO: 2438.01665004584 :TEN: -2.6304371194E+00 :KEN: 1.1002053530E-02 :KENIG: 1.1581108979E-02 :FEN: -2.6414391730E+00 :UEN: -2.6369589434E+00 :TSEN: -4.4802295506E-03 -:NPT_NP_HAMIL: -5.4349901486E-05 +:NPT_NP_HAMIL: -5.4349901616E-05 :R: - 1.3313288603E+01 5.6916860616E-02 3.6183154790E-02 + 1.3313288603E+01 5.6916860617E-02 3.6183154790E-02 1.3316979661E+01 1.7466936153E+01 4.3827529393E+00 4.7790126325E-02 1.7442388887E+01 8.6549426358E+00 1.3289955965E+01 5.8153760032E+00 1.2983088586E+01 - 1.8278761992E-02 5.8601685694E+00 4.3373185441E+00 + 1.8278761993E-02 5.8601685694E+00 4.3373185441E+00 1.3303000396E+01 5.8570659445E+00 8.6751170242E+00 1.3251482693E+01 1.1604234337E+01 2.1875748114E-02 1.3320568998E+01 1.1664151185E+01 4.3726358955E+00 - 3.2318392029E-02 1.1614227581E+01 8.6923472216E+00 + 3.2318392030E-02 1.1614227581E+01 8.6923472216E+00 4.4126387601E+00 1.7477719847E+01 1.2969247212E+01 - 4.4512743628E+00 1.6110623394E-03 4.3147061680E+00 + 4.4512743628E+00 1.6110623393E-03 4.3147061680E+00 4.4545067845E+00 1.7440653821E+01 8.7158021831E+00 4.4916814756E+00 5.8227684643E+00 3.1174850510E-02 4.5113116987E+00 5.8555169303E+00 4.3360114951E+00 @@ -267,101 +240,88 @@ Al - C: 4.4295547662E+00 4.4512900982E+00 1.1583950197E+01 1.3015130696E+01 4.4198402081E+00 1.1702655703E+01 4.3377789244E+00 4.4344191141E+00 1.1654275279E+01 8.6447016704E+00 - 8.8981682352E+00 1.5094983816E-02 3.2438206066E-02 + 8.8981682352E+00 1.5094983816E-02 3.2438206069E-02 8.8516628102E+00 1.7476536158E+01 4.3198763063E+00 :V: - -1.4824531393E-04 6.8906027803E-04 4.3629621367E-04 + -1.4824531394E-04 6.8906027804E-04 4.3629621367E-04 -1.0300428975E-04 -1.5786484339E-04 5.1477751547E-04 5.5528981303E-04 -4.5474831116E-04 -3.0152792181E-04 -4.1514524163E-04 -1.3659424090E-04 -4.4793170630E-04 - 1.9996253518E-04 4.0538936338E-04 -3.3573355201E-05 - -2.5846188285E-04 3.6729292419E-04 -6.1523114417E-05 - -8.8067866591E-04 -5.9348494282E-04 2.6421622983E-04 - -4.6738269544E-05 1.3163593377E-04 3.9357705115E-04 + 1.9996253519E-04 4.0538936338E-04 -3.3573355205E-05 + -2.5846188284E-04 3.6729292419E-04 -6.1523114416E-05 + -8.8067866590E-04 -5.9348494282E-04 2.6421622983E-04 + -4.6738269535E-05 1.3163593377E-04 3.9357705116E-04 3.6926938524E-04 -4.7202665347E-04 1.4855089431E-04 - -3.0563189247E-04 -2.7116098730E-05 -6.1416254817E-04 - 1.6139730063E-04 1.9651649713E-05 -3.0590492389E-04 - 1.8828185464E-04 -4.7569252053E-04 4.2783776821E-04 - 6.3541486839E-04 -4.7192286432E-05 3.7454925545E-04 - 8.7366092851E-04 3.4906662657E-04 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-2.6303861086E+00 4.2348565304E-05 -:KENST: 1.0901207605E-02 7.3207799542E-05 -:FENST: -2.6412873162E+00 1.1415856129E-04 -:UENST: -2.6368078884E+00 1.1329411947E-04 -:TSENST: -4.4794277917E-03 1.1343402761E-06 -:AVGV: - 6.6728340381E-04 - 4.8449622283E-04 -:MAXV: - 1.0943626026E-03 - 5.0729077587E-04 :MIND: Al - Al: 4.2538125763E+00 C - C: 1.7980161737E+01 Al - C: 4.4153200291E+00 :MDSTEP: 4 -:MDTM: 1.74 +:MDTM: 1.95 :TWIST: 0 :TEL: 2400 -:TIO: 2485.92698923379 +:TIO: 2485.92698924049 :TEN: -2.6304873134E+00 :KEN: 1.1218258828E-02 :KENIG: 1.1808693503E-02 :FEN: -2.6417055722E+00 :UEN: -2.6372282327E+00 :TSEN: -4.4773395097E-03 -:NPT_NP_HAMIL: -1.0304382550E-04 +:NPT_NP_HAMIL: -1.0304382553E-04 :R: - 1.3304151253E+01 8.5529373786E-02 5.4030607783E-02 + 1.3304151253E+01 8.5529373787E-02 5.4030607783E-02 1.3309808469E+01 1.7460360853E+01 4.4037858164E+00 6.8851821280E-02 1.7423534330E+01 8.6429935899E+00 1.3271197463E+01 5.8096799609E+00 1.2964791443E+01 - 2.4902225513E-02 5.8769295216E+00 4.3358378643E+00 + 2.4902225514E-02 5.8769295216E+00 4.3358378643E+00 1.3290462614E+01 5.8722166780E+00 8.6724372202E+00 1.3213431624E+01 1.1579677011E+01 3.2785606151E-02 1.3316754453E+01 1.1669663968E+01 4.3888232541E+00 - 4.5778067276E-02 1.1594732696E+01 8.6986373252E+00 + 4.5778067277E-02 1.1594732696E+01 8.6986373252E+00 4.4029322592E+00 1.7476607152E+01 1.2944245239E+01 4.4608456250E+00 2.4502882895E-03 4.3021759921E+00 4.4642732892E+00 1.7420936605E+01 8.7329136203E+00 @@ -371,103 +331,90 @@ Al - C: 4.4153200291E+00 4.4589852120E+00 1.1549173385E+01 1.3012394112E+01 4.4121596327E+00 1.1727448485E+01 4.3364638253E+00 4.4339651021E+00 1.1654873355E+01 8.6272953662E+00 - 8.9065037561E+00 2.2574708026E-02 5.3363340399E-02 + 8.9065037561E+00 2.2574708027E-02 5.3363340405E-02 8.8365301217E+00 1.7474877631E+01 4.3050677148E+00 :V: -2.2087808032E-04 6.9165310502E-04 4.3142796581E-04 -1.7334993504E-04 -1.5894537949E-04 5.0839626054E-04 - 5.0912643102E-04 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3.7561760663E-01 -1.0266768550E-01 1.7279924741E+00 -1.9344905135E-01 @@ -635,47 +569,34 @@ Al - C: 4.3778807267E+00 :PRESIO: 1.5159132231E+00 :PRES: 1.0111117324E+01 :PRESIG: 1.6142921708E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.4849766319E+03 8.1191106896E+01 -:TENST: -2.6304785730E+00 1.1075658926E-04 -:KENST: 1.1213970144E-02 3.6639163404E-04 -:FENST: -2.6416925432E+00 4.7615470143E-04 -:UENST: -2.6372181855E+00 4.8291707566E-04 -:TSENST: -4.4743577310E-03 7.2597630070E-06 -:AVGV: - 6.7967617262E-04 - 6.7873163351E-04 -:MAXV: - 1.1791436651E-03 - 7.1873605336E-04 :MIND: Al - Al: 4.1344095363E+00 C - C: 1.7924441089E+01 Al - C: 4.3547301401E+00 :MDSTEP: 7 -:MDTM: 1.74 +:MDTM: 1.95 :TWIST: 0 :TEL: 2400 -:TIO: 2710.31337707253 +:TIO: 2710.31337707856 :TEN: -2.6308488731E+00 :KEN: 1.2230848734E-02 :KENIG: 1.2874577615E-02 :FEN: -2.6430797218E+00 :UEN: -2.6386361657E+00 -:TSEN: -4.4435561772E-03 -:NPT_NP_HAMIL: -2.3656497713E-04 +:TSEN: -4.4435561771E-03 +:NPT_NP_HAMIL: 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8.7751701491E+00 1.7469183064E+01 4.2117015017E+00 :V: -4.9546330718E-04 6.9827649570E-04 3.8330872490E-04 -4.3428788676E-04 -1.6397546628E-04 4.3846159051E-04 3.1863723729E-04 -4.5425893798E-04 -1.7474340534E-04 -5.6448860292E-04 -1.4487890691E-04 -3.7978516520E-04 - 2.5423609768E-05 3.9355632748E-04 -5.8456101503E-05 - -4.7559997554E-04 3.5516945026E-04 -9.2329321184E-05 + 2.5423609772E-05 3.9355632747E-04 -5.8456101504E-05 + -4.7559997553E-04 3.5516945026E-04 -9.2329321183E-05 -1.0278638588E-03 -5.8212158228E-04 2.5799664919E-04 - -2.6590586153E-04 1.4541142335E-04 3.5861610006E-04 + -2.6590586152E-04 1.4541142335E-04 3.5861610006E-04 1.4621229544E-04 -4.6115939014E-04 1.7877596579E-04 - 3.5500032190E-05 -2.3132579217E-05 -5.0261542605E-04 + 3.5500032192E-05 -2.3132579214E-05 -5.0261542605E-04 4.8527763821E-04 2.4968311869E-05 -2.7319596209E-04 4.2635737981E-04 -4.7548020684E-04 2.8003768793E-04 - 7.7592036028E-04 -5.7640586793E-05 2.8516815090E-04 - 1.0388099925E-03 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1.3020251092E+01 :STRIO: - -2.2375485564E+00 1.6396959669E-01 7.3419922682E-02 + -2.2375485563E+00 1.6396959669E-01 7.3419922682E-02 1.6396959669E-01 -1.5838867545E+00 4.3757143579E-02 - 7.3419922682E-02 4.3757143579E-02 -9.3182890170E-01 + 7.3419922682E-02 4.3757143579E-02 -9.3182890172E-01 :STRESS: - -8.7704091515E+00 -1.4429042220E-01 4.7537474470E-01 - -1.4429042220E-01 1.5881941743E+00 -2.4419036917E-01 - 4.7537474470E-01 -2.4419036917E-01 -2.2195898205E+01 + -8.7704091520E+00 -1.4429042220E-01 4.7537474468E-01 + -1.4429042220E-01 1.5881941740E+00 -2.4419036918E-01 + 4.7537474468E-01 -2.4419036918E-01 -2.2195898205E+01 :PRESIO: 1.5844214042E+00 -:PRES: 9.7927043941E+00 +:PRES: 9.7927043944E+00 :PRESIG: 1.7172816871E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.5518143813E+03 1.3706622651E+02 -:TENST: -2.6306048187E+00 2.4809078911E-04 -:KENST: 1.1515589289E-02 6.1853964830E-04 -:FENST: -2.6421204080E+00 8.6344478470E-04 -:UENST: -2.6376564846E+00 8.8278957196E-04 -:TSENST: -4.4639234677E-03 1.9900903330E-05 -:AVGV: - 6.8577878717E-04 - 8.2738589979E-04 -:MAXV: - 1.2091037672E-03 - 8.7305632911E-04 :MIND: Al - Al: 4.0679755580E+00 C - C: 1.7881372994E+01 Al - C: 4.3003252914E+00 :MDSTEP: 9 -:MDTM: 1.75 +:MDTM: 1.94 :TWIST: 0 :TEL: 2400 -:TIO: 2871.81316914473 +:TIO: 2871.81316914731 :TEN: -2.6315143098E+00 :KEN: 1.2959649892E-02 :KENIG: 1.3641736728E-02 :FEN: -2.6444739597E+00 :UEN: -2.6400799928E+00 :TSEN: -4.3939669368E-03 -:NPT_NP_HAMIL: -3.4288997713E-04 +:NPT_NP_HAMIL: -3.4288997723E-04 :R: 1.3215243114E+01 2.3034279460E-01 1.3648696948E-01 1.3232856693E+01 1.7426551556E+01 4.4990244578E+00 1.4500756474E-01 1.7328990912E+01 8.6001070817E+00 1.3159192146E+01 5.7799724992E+00 1.2882226275E+01 - 3.6904037843E-02 5.9594356611E+00 4.3250208497E+00 + 3.6904037845E-02 5.9594356611E+00 4.3250208497E+00 1.3200501547E+01 5.9466751764E+00 8.6548550028E+00 1.3004903840E+01 1.1457975457E+01 8.6740580495E-02 1.3270409132E+01 1.1699193387E+01 4.4653085700E+00 - 8.5488313397E-02 1.1498297390E+01 8.7342889392E+00 + 8.5488313398E-02 1.1498297390E+01 8.7342889392E+00 4.3964580110E+00 1.7471573563E+01 1.2833874890E+01 - 4.5488149067E+00 7.3757427034E-03 4.2436856431E+00 + 4.5488149067E+00 7.3757427033E-03 4.2436856431E+00 4.5430281335E+00 1.7322010140E+01 8.7988803299E+00 4.6760025000E+00 5.8093238950E+00 1.1020055380E-01 4.7590592029E+00 5.9406352434E+00 4.3282556320E+00 @@ -891,103 +786,90 @@ Al - C: 4.3003252914E+00 4.5170644902E+00 1.1375498176E+01 1.2995471356E+01 4.4019893649E+00 1.1852768528E+01 4.3244104384E+00 4.4600297304E+00 1.1659213657E+01 8.5490356532E+00 - 8.9496773474E+00 5.7705982718E-02 2.0906920826E-01 + 8.9496773474E+00 5.7705982720E-02 2.0906920827E-01 8.7599316900E+00 1.7468121004E+01 4.1793843404E+00 :V: - -5.5303760531E-04 6.9474899419E-04 3.6299960972E-04 - -4.8930720703E-04 -1.6416814588E-04 4.0854880030E-04 + -5.5303760531E-04 6.9474899419E-04 3.6299960971E-04 + -4.8930720703E-04 -1.6416814588E-04 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-6.5583807488E-03 5.2914469991E-02 + -2.8974275266E-02 -6.3189115214E-03 2.5476690018E-02 + -2.8915024313E-02 5.7818978544E-04 -1.2659163464E-02 + -5.5470681792E-02 1.1674568416E-03 -1.5048554652E-02 + -3.5068221523E-02 -4.1824975988E-03 2.0892088396E-03 + -5.0562089970E-02 8.8509845009E-03 -1.0659614966E-02 + -4.7633323429E-02 -3.8178085128E-03 1.6094369355E-02 + 6.9593530343E-02 2.3862791776E-03 4.4149318540E-02 + 7.1009823739E-02 2.8143666891E-03 9.8078026575E-03 + 6.0890288922E-02 -8.0688756770E-03 -6.2013953498E-02 + 2.7733409016E-02 -5.7916729127E-03 -3.3694094777E-02 + 4.1851754747E-02 -3.2350556908E-04 1.1282252377E-02 + 4.2583723833E-02 3.1500866237E-03 2.3780112765E-02 + 3.0176889023E-02 -9.1979601091E-03 -8.9615264510E-03 + 4.9972426732E-02 1.2722835699E-02 -2.0808471699E-02 + 5.4711724653E-02 3.2425157145E-03 2.3644543855E-02 + 1.5545515235E-03 -2.5653534406E-03 5.7908204067E-02 + -7.6882295314E-04 2.1728666581E-03 -5.7633599917E-02 :LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020262708E+01 :STRIO: - -2.3820521513E+00 1.6209117400E-01 1.1535853223E-01 + -2.3820521512E+00 1.6209117400E-01 1.1535853222E-01 1.6209117400E-01 -1.5489190736E+00 4.3045837774E-02 - 1.1535853223E-01 4.3045837774E-02 -8.9614447498E-01 + 1.1535853222E-01 4.3045837774E-02 -8.9614447501E-01 :STRESS: - -8.1610159146E+00 -1.6322785702E-01 5.0675272542E-01 - -1.6322785702E-01 1.5122524405E+00 -2.4829357930E-01 - 5.0675272542E-01 -2.4829357930E-01 -2.2154262961E+01 + -8.1610159150E+00 -1.6322785702E-01 5.0675272540E-01 + -1.6322785702E-01 1.5122524404E+00 -2.4829357930E-01 + 5.0675272540E-01 -2.4829357930E-01 -2.2154262961E+01 :PRESIO: 1.6090385666E+00 -:PRES: 9.6010088116E+00 +:PRES: 9.6010088118E+00 :PRESIG: 1.7648906157E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.5873698022E+03 1.6374734476E+02 -:TENST: -2.6307058733E+00 3.6933244632E-04 -:KENST: 1.1676040467E-02 7.3894370344E-04 -:FENST: -2.6423819138E+00 1.0999006712E-03 -:UENST: -2.6379257632E+00 1.1281909001E-03 -:TSENST: -4.4561505198E-03 2.8903124356E-05 -:AVGV: - 6.8583790313E-04 - 9.0334109659E-04 -:MAXV: - 1.2121015343E-03 - 9.5085620599E-04 :MIND: Al - Al: 4.0404248685E+00 C - C: 1.7858386178E+01 Al - C: 4.2696748068E+00 :MDSTEP: 10 -:MDTM: 1.73 +:MDTM: 1.94 :TWIST: 0 :TEL: 2400 -:TIO: 2936.1195246819 +:TIO: 2936.11952468372 :TEN: -2.6320779701E+00 :KEN: 1.3249845599E-02 :KENIG: 1.3947205894E-02 :FEN: -2.6453278157E+00 :UEN: -2.6409674411E+00 -:TSEN: -4.3603745558E-03 -:NPT_NP_HAMIL: -4.0088287190E-04 +:TSEN: -4.3603745559E-03 +:NPT_NP_HAMIL: -4.0088287188E-04 :R: 1.3189958847E+01 2.5916824507E-01 1.5071209524E-01 1.3210303422E+01 1.7419699197E+01 4.5147054422E+00 - 1.5445127781E-01 1.7310417616E+01 8.5965483715E+00 + 1.5445127782E-01 1.7310417616E+01 8.5965483715E+00 1.3134592226E+01 5.7737808556E+00 1.2868703856E+01 - 3.5859003345E-02 5.9751977975E+00 4.3218770039E+00 + 3.5859003347E-02 5.9751977975E+00 4.3218770039E+00 1.3177717523E+01 5.9609385621E+00 8.6502040632E+00 1.2961398264E+01 1.1434450664E+01 9.7179907065E-02 1.3256307399E+01 1.1705569090E+01 4.4789551281E+00 - 8.8043384341E-02 1.1479632049E+01 8.7424796034E+00 + 8.8043384342E-02 1.1479632049E+01 8.7424796034E+00 4.4027222170E+00 1.7470794315E+01 1.2816634222E+01 - 4.5731219115E+00 8.5521190045E-03 4.2334066562E+00 + 4.5731219115E+00 8.5521190043E-03 4.2334066562E+00 4.5642105634E+00 1.7302500980E+01 8.8060886824E+00 4.7089747121E+00 5.8066503285E+00 1.1941520939E-01 4.8034500947E+00 5.9540655984E+00 4.3281044978E+00 @@ -995,75 +877,62 @@ Al - C: 4.2696748068E+00 4.5315045916E+00 1.1341613293E+01 1.2991402183E+01 4.4052875149E+00 1.1877719182E+01 4.3203548373E+00 4.4705936816E+00 1.1660353819E+01 8.5362083719E+00 - 8.9583401556E+00 6.3908087812E-02 2.5081055443E-01 + 8.9583401556E+00 6.3908087814E-02 2.5081055444E-01 8.7449941456E+00 1.7467251371E+01 4.1433933132E+00 :V: -6.0323908147E-04 6.8772562157E-04 3.3938364514E-04 -5.3808221979E-04 -1.6348550159E-04 3.7401036324E-04 2.2531073551E-04 -4.4312687231E-04 -8.5116745210E-05 -5.8691173669E-04 -1.4772195742E-04 -3.2293926606E-04 - -2.4932723951E-05 3.7605743831E-04 -7.5113387135E-05 + -2.4932723947E-05 3.7605743831E-04 -7.5113387137E-05 -5.4358759154E-04 3.4029982477E-04 -1.1117680627E-04 - -1.0379681324E-03 -5.6126105217E-04 2.4906222064E-04 - -3.3644306542E-04 1.5211331967E-04 3.2547328545E-04 + -1.0379681323E-03 -5.6126105217E-04 2.4906222064E-04 + -3.3644306541E-04 1.5211331967E-04 3.2547328545E-04 6.0959593834E-05 -4.4532290355E-04 1.9519979178E-04 - 1.4945317056E-04 -1.8591513526E-05 -4.1164908454E-04 - 5.7992328541E-04 2.8066313261E-05 -2.4534356610E-04 + 1.4945317056E-04 -1.8591513523E-05 -4.1164908454E-04 + 5.7992328541E-04 2.8066313260E-05 -2.4534356610E-04 5.0537631033E-04 -4.6545496399E-04 1.7176193248E-04 - 7.8666021544E-04 -6.3786693936E-05 2.1984310113E-04 - 1.0590902540E-03 3.2042514874E-04 -3.7125206483E-06 + 7.8666021544E-04 -6.3786693934E-05 2.1984310113E-04 + 1.0590902540E-03 3.2042514873E-04 -3.7125206497E-06 -3.0420899665E-04 5.3338243299E-04 -1.8018917603E-04 - 3.4451596036E-04 -8.0843497835E-04 -9.7403894256E-05 - 7.8688182357E-05 5.9527964841E-04 -9.6866281931E-05 - 2.5203768776E-04 2.7202308955E-05 -3.0624763445E-04 - 2.0667968882E-04 1.4797154982E-04 9.9587150168E-04 - -3.5638409133E-04 -2.0747945750E-05 -8.5878699421E-04 + 3.4451596035E-04 -8.0843497835E-04 -9.7403894255E-05 + 7.8688182352E-05 5.9527964841E-04 -9.6866281931E-05 + 2.5203768775E-04 2.7202308950E-05 -3.0624763445E-04 + 2.0667968882E-04 1.4797154983E-04 9.9587150174E-04 + -3.5638409132E-04 -2.0747945730E-05 -8.5878699426E-04 :F: - -7.6670441376E-02 1.5463271237E-02 -1.8520509830E-02 - -7.3866829570E-02 -4.7642148661E-03 -3.1640694874E-02 - -4.4688412463E-02 -7.1020654433E-03 5.7481263947E-02 - -2.6812217466E-02 -7.0314198219E-03 2.7824656014E-02 - -2.6112811076E-02 6.1944893367E-04 -1.3908144063E-02 - -5.4650652661E-02 1.2705996445E-03 -1.6316696405E-02 - -3.3512176310E-02 -4.6648647175E-03 2.3906087174E-03 - -4.8930806438E-02 9.8067565933E-03 -1.1609656099E-02 - -4.5708834879E-02 -4.2789792443E-03 1.7442734755E-02 - 6.5638100641E-02 2.9159476842E-03 4.8599121414E-02 - 6.7766640680E-02 3.2056460101E-03 1.0772972107E-02 - 6.0018960508E-02 -9.0928774421E-03 -6.7746306741E-02 - 2.5293466568E-02 -6.4272097368E-03 -3.6490596854E-02 - 4.0528993020E-02 -3.0990001540E-04 1.2463021870E-02 - 4.0383216823E-02 3.4206595913E-03 2.5349248075E-02 - 2.8112558848E-02 -9.8269246543E-03 -9.0561238680E-03 - 4.8234843801E-02 1.3972731280E-02 -2.2992569528E-02 - 5.3691915374E-02 3.3190104581E-03 2.5575450664E-02 - 7.3010168449E-04 -2.9133617269E-03 6.2652177696E-02 - 5.5438428903E-04 2.4177462367E-03 -6.2269956998E-02 + -7.6670441375E-02 1.5463271237E-02 -1.8520509830E-02 + -7.3866829569E-02 -4.7642148666E-03 -3.1640694873E-02 + -4.4688412462E-02 -7.1020654437E-03 5.7481263948E-02 + -2.6812217467E-02 -7.0314198212E-03 2.7824656014E-02 + -2.6112811077E-02 6.1944893447E-04 -1.3908144062E-02 + -5.4650652661E-02 1.2705996454E-03 -1.6316696405E-02 + -3.3512176311E-02 -4.6648647180E-03 2.3906087172E-03 + -4.8930806439E-02 9.8067565931E-03 -1.1609656099E-02 + -4.5708834880E-02 -4.2789792448E-03 1.7442734755E-02 + 6.5638100641E-02 2.9159476840E-03 4.8599121414E-02 + 6.7766640679E-02 3.2056460097E-03 1.0772972108E-02 + 6.0018960507E-02 -9.0928774427E-03 -6.7746306742E-02 + 2.5293466569E-02 -6.4272097360E-03 -3.6490596853E-02 + 4.0528993021E-02 -3.0990001466E-04 1.2463021870E-02 + 4.0383216823E-02 3.4206595923E-03 2.5349248074E-02 + 2.8112558850E-02 -9.8269246548E-03 -9.0561238678E-03 + 4.8234843802E-02 1.3972731279E-02 -2.2992569528E-02 + 5.3691915375E-02 3.3190104576E-03 2.5575450664E-02 + 7.3010168964E-04 -2.9133617265E-03 6.2652177702E-02 + 5.5438428550E-04 2.4177462365E-03 -6.2269957005E-02 :LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020276164E+01 :STRIO: - -2.5055609882E+00 1.5886068149E-01 1.4942546132E-01 - 1.5886068149E-01 -1.4981425309E+00 4.2869315297E-02 - 1.4942546132E-01 4.2869315297E-02 -8.6527647666E-01 + -2.5055609881E+00 1.5886068149E-01 1.4942546131E-01 + 1.5886068149E-01 -1.4981425309E+00 4.2869315296E-02 + 1.4942546131E-01 4.2869315296E-02 -8.6527647669E-01 :STRESS: - -7.5417281215E+00 -1.8002784994E-01 5.2646366392E-01 - -1.8002784994E-01 1.4353487896E+00 -2.3277842638E-01 - 5.2646366392E-01 -2.3277842638E-01 -2.2061370895E+01 + -7.5417281222E+00 -1.8002784995E-01 5.2646366391E-01 + -1.8002784995E-01 1.4353487892E+00 -2.3277842639E-01 + 5.2646366391E-01 -2.3277842639E-01 -2.2061370896E+01 :PRESIO: 1.6229933319E+00 -:PRES: 9.3892500758E+00 +:PRES: 9.3892500762E+00 :PRESIG: 1.8044086211E+00 -:TELST: 2.4000000000E+03 0.0000000000E+00 -:TIOST: 2.6222447744E+03 1.8729187604E+02 -:TENST: -2.6308430830E+00 5.4055921611E-04 -:KENST: 1.1833420980E-02 8.4519326225E-04 -:FENST: -2.6426765040E+00 1.3674259588E-03 -:UENST: -2.6382299310E+00 1.4064834210E-03 -:TSENST: -4.4465729234E-03 3.9716806428E-05 -:AVGV: - 6.8318771713E-04 - 9.7891466343E-04 -:MAXV: - 1.2059949429E-03 - 1.0277996503E-03 :MIND: Al - Al: 4.0173220757E+00 C - C: 1.7834631325E+01 diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout index ff676c58..657ae278 100644 --- a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout +++ b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:30:13 2023 * +* Start time: Mon Jun 24 19:48:06 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -113,45 +113,46 @@ Pseudocharge radii of atom type 2 : 7.70 7.70 7.69 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 486.54 MB Estimated memory per processor : 10.14 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6416593298E+00 1.490E-01 0.575 -2 -2.6418331372E+00 1.097E-01 0.173 -3 -2.6432599868E+00 1.873E-01 0.173 -4 -2.6411701109E+00 1.464E-02 0.169 -5 -2.6411623551E+00 8.770E-03 0.167 -6 -2.6411781051E+00 1.843E-02 0.166 -7 -2.6411630925E+00 2.036E-03 0.163 -8 -2.6411636184E+00 9.300E-04 0.163 -9 -2.6411638967E+00 3.375E-04 0.160 -10 -2.6411639244E+00 1.057E-04 0.159 -11 -2.6411639239E+00 2.406E-05 0.157 -12 -2.6411639268E+00 8.151E-06 0.154 -13 -2.6411639221E+00 5.822E-06 0.152 -14 -2.6411639239E+00 2.177E-06 0.151 -15 -2.6411639242E+00 1.298E-06 0.146 -16 -2.6411639238E+00 1.166E-06 0.147 -17 -2.6411639230E+00 1.890E-07 0.145 +1 -2.6416593298E+00 1.490E-01 0.672 +2 -2.6418331372E+00 1.097E-01 0.195 +3 -2.6432599868E+00 1.873E-01 0.194 +4 -2.6411701109E+00 1.464E-02 0.191 +5 -2.6411623551E+00 8.770E-03 0.187 +6 -2.6411781051E+00 1.843E-02 0.189 +7 -2.6411630925E+00 2.036E-03 0.184 +8 -2.6411636184E+00 9.300E-04 0.184 +9 -2.6411638967E+00 3.375E-04 0.184 +10 -2.6411639244E+00 1.057E-04 0.180 +11 -2.6411639239E+00 2.406E-05 0.176 +12 -2.6411639268E+00 8.151E-06 0.174 +13 -2.6411639221E+00 5.822E-06 0.172 +14 -2.6411639239E+00 2.177E-06 0.171 +15 -2.6411639242E+00 1.298E-06 0.165 +16 -2.6411639238E+00 1.166E-06 0.166 +17 -2.6411639230E+00 1.890E-07 0.166 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6411639230E+00 (Ha/atom) Total free energy : -5.2823278459E+01 (Ha) -Band structure energy : -4.6254100070E+00 (Ha) +Band structure energy : -4.6254100071E+00 (Ha) Exchange correlation energy : -2.3093917821E+01 (Ha) Self and correction energy : -7.6944144920E+01 (Ha) --Entropy*kb*T : -8.9556471848E-02 (Ha) -Fermi level : 8.3250269324E-02 (Ha) -RMS force : 5.7129795564E-02 (Ha/Bohr) -Maximum force : 8.4296371652E-02 (Ha/Bohr) +-Entropy*kb*T : -8.9556471849E-02 (Ha) +Fermi level : 8.3250269323E-02 (Ha) +RMS force : 5.7129795565E-02 (Ha/Bohr) +Maximum force : 8.4296371655E-02 (Ha/Bohr) Time for force calculation : 0.041 (sec) -Pressure : 1.0501509997E+01 (GPa) -Maximum stress : 2.2117981641E+01 (GPa) -Time for stress calculation : 0.070 (sec) -MD step time : 3.310 (sec) +Pressure : 1.0501509998E+01 (GPa) +Maximum stress : 2.2117981643E+01 (GPa) +Time for stress calculation : 0.069 (sec) +MD step time : 3.771 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -167,21 +168,21 @@ Mesh spacing in z direction : 0.295914 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6415612454E+00 3.496E-02 0.195 -2 -2.6414285370E+00 5.374E-02 0.172 -3 -2.6413354151E+00 3.724E-02 0.167 -4 -2.6412658881E+00 1.148E-02 0.168 -5 -2.6412628265E+00 8.843E-03 0.168 -6 -2.6412586180E+00 1.050E-03 0.168 -7 -2.6412587473E+00 4.022E-04 0.161 -8 -2.6412588298E+00 1.705E-04 0.159 -9 -2.6412588480E+00 4.622E-05 0.158 -10 -2.6412588486E+00 1.494E-05 0.155 -11 -2.6412588498E+00 6.064E-06 0.184 -12 -2.6412588495E+00 6.228E-06 0.150 -13 -2.6412588540E+00 2.030E-06 0.147 -14 -2.6412588554E+00 2.195E-06 0.147 -15 -2.6412588528E+00 2.855E-07 0.146 +1 -2.6415612454E+00 3.496E-02 0.198 +2 -2.6414285370E+00 5.374E-02 0.192 +3 -2.6413354151E+00 3.724E-02 0.188 +4 -2.6412658881E+00 1.148E-02 0.186 +5 -2.6412628265E+00 8.843E-03 0.187 +6 -2.6412586180E+00 1.050E-03 0.183 +7 -2.6412587473E+00 4.022E-04 0.183 +8 -2.6412588298E+00 1.705E-04 0.180 +9 -2.6412588480E+00 4.622E-05 0.179 +10 -2.6412588486E+00 1.494E-05 0.175 +11 -2.6412588498E+00 6.064E-06 0.173 +12 -2.6412588495E+00 6.228E-06 0.170 +13 -2.6412588540E+00 2.030E-06 0.168 +14 -2.6412588554E+00 2.195E-06 0.167 +15 -2.6412588528E+00 2.855E-07 0.165 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -193,13 +194,13 @@ Exchange correlation energy : -2.3092651087E+01 (Ha) Self and correction energy : -7.6944165008E+01 (Ha) -Entropy*kb*T : -8.9604604644E-02 (Ha) Fermi level : 8.3242170610E-02 (Ha) -RMS force : 5.7133807589E-02 (Ha/Bohr) +RMS force : 5.7133807587E-02 (Ha/Bohr) Maximum force : 8.5865646772E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) +Time for force calculation : 0.040 (sec) Pressure : 1.0469080476E+01 (GPa) Maximum stress : 2.2108768015E+01 (GPa) Time for stress calculation : 0.068 (sec) -MD step time : 2.610 (sec) +MD step time : 2.884 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -215,39 +216,39 @@ Mesh spacing in z direction : 0.295914 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6417671320E+00 3.553E-02 0.177 -2 -2.6415292189E+00 3.961E-02 0.169 -3 -2.6415594912E+00 4.875E-02 0.168 -4 -2.6414403188E+00 4.640E-03 0.166 -5 -2.6414422242E+00 7.683E-03 0.164 -6 -2.6414389211E+00 1.176E-03 0.164 -7 -2.6414390600E+00 4.278E-04 0.162 -8 -2.6414391511E+00 1.679E-04 0.162 -9 -2.6414391706E+00 4.245E-05 0.188 -10 -2.6414391715E+00 1.417E-05 0.154 -11 -2.6414391729E+00 6.384E-06 0.154 -12 -2.6414391727E+00 6.358E-06 0.174 -13 -2.6414391758E+00 3.854E-06 0.150 -14 -2.6414391761E+00 2.254E-06 0.148 -15 -2.6414391730E+00 5.080E-07 0.148 +1 -2.6417671320E+00 3.553E-02 0.198 +2 -2.6415292189E+00 3.961E-02 0.190 +3 -2.6415594912E+00 4.875E-02 0.189 +4 -2.6414403188E+00 4.640E-03 0.189 +5 -2.6414422242E+00 7.683E-03 0.185 +6 -2.6414389211E+00 1.176E-03 0.185 +7 -2.6414390600E+00 4.278E-04 0.184 +8 -2.6414391511E+00 1.679E-04 0.181 +9 -2.6414391706E+00 4.245E-05 0.180 +10 -2.6414391715E+00 1.417E-05 0.175 +11 -2.6414391729E+00 6.384E-06 0.176 +12 -2.6414391727E+00 6.358E-06 0.188 +13 -2.6414391758E+00 3.854E-06 0.168 +14 -2.6414391761E+00 2.254E-06 0.166 +15 -2.6414391730E+00 5.080E-07 0.164 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6414391730E+00 (Ha/atom) Total free energy : -5.2828783459E+01 (Ha) -Band structure energy : -4.6224988492E+00 (Ha) +Band structure energy : -4.6224988491E+00 (Ha) Exchange correlation energy : -2.3090753735E+01 (Ha) Self and correction energy : -7.6944211500E+01 (Ha) -Entropy*kb*T : -8.9604591012E-02 (Ha) Fermi level : 8.3266403101E-02 (Ha) RMS force : 5.7143450874E-02 (Ha/Bohr) Maximum force : 8.7004888541E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) +Time for force calculation : 0.042 (sec) Pressure : 1.0414095289E+01 (GPa) Maximum stress : 2.2114533463E+01 (GPa) Time for stress calculation : 0.068 (sec) -MD step time : 2.613 (sec) +MD step time : 2.908 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -263,16 +264,16 @@ Mesh spacing in z direction : 0.295914 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6416705852E+00 2.870E-03 0.164 -2 -2.6417055025E+00 9.386E-04 0.160 -3 -2.6417060056E+00 2.865E-03 0.164 -4 -2.6417055732E+00 2.967E-04 0.160 -5 -2.6417055748E+00 3.203E-04 0.173 -6 -2.6417055729E+00 3.069E-05 0.156 -7 -2.6417055702E+00 1.180E-05 0.154 -8 -2.6417055725E+00 5.606E-06 0.152 -9 -2.6417055707E+00 2.166E-06 0.149 -10 -2.6417055722E+00 6.304E-07 0.148 +1 -2.6416705852E+00 2.870E-03 0.185 +2 -2.6417055025E+00 9.386E-04 0.182 +3 -2.6417060056E+00 2.865E-03 0.182 +4 -2.6417055732E+00 2.967E-04 0.180 +5 -2.6417055748E+00 3.203E-04 0.178 +6 -2.6417055729E+00 3.069E-05 0.177 +7 -2.6417055702E+00 1.180E-05 0.173 +8 -2.6417055725E+00 5.606E-06 0.174 +9 -2.6417055707E+00 2.166E-06 0.170 +10 -2.6417055722E+00 6.304E-07 0.168 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -285,12 +286,12 @@ Self and correction energy : -7.6944281800E+01 (Ha) -Entropy*kb*T : -8.9546790194E-02 (Ha) Fermi level : 8.3321081199E-02 (Ha) RMS force : 5.7157729919E-02 (Ha/Bohr) -Maximum force : 8.7601139033E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) +Maximum force : 8.7601139032E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) Pressure : 1.0336705250E+01 (GPa) Maximum stress : 2.2133610691E+01 (GPa) Time for stress calculation : 0.068 (sec) -MD step time : 1.741 (sec) +MD step time : 1.954 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -306,16 +307,16 @@ Mesh spacing in z direction : 0.295914 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6420306026E+00 2.818E-03 0.165 -2 -2.6420643648E+00 7.521E-04 0.160 -3 -2.6420647274E+00 2.209E-03 0.160 -4 -2.6420644542E+00 2.470E-04 0.158 -5 -2.6420644590E+00 3.412E-04 0.157 -6 -2.6420644562E+00 3.445E-05 0.156 -7 -2.6420644526E+00 1.115E-05 0.154 -8 -2.6420644535E+00 4.996E-06 0.152 -9 -2.6420644532E+00 2.102E-06 0.152 -10 -2.6420644556E+00 5.699E-07 0.147 +1 -2.6420306026E+00 2.818E-03 0.185 +2 -2.6420643648E+00 7.521E-04 0.180 +3 -2.6420647274E+00 2.209E-03 0.181 +4 -2.6420644542E+00 2.470E-04 0.180 +5 -2.6420644590E+00 3.412E-04 0.178 +6 -2.6420644562E+00 3.445E-05 0.176 +7 -2.6420644526E+00 1.115E-05 0.176 +8 -2.6420644535E+00 4.996E-06 0.172 +9 -2.6420644532E+00 2.102E-06 0.170 +10 -2.6420644556E+00 5.699E-07 0.169 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -326,14 +327,14 @@ Band structure energy : -4.6112518823E+00 (Ha) Exchange correlation energy : -2.3085340094E+01 (Ha) Self and correction energy : -7.6944369369E+01 (Ha) -Entropy*kb*T : -8.9415583087E-02 (Ha) -Fermi level : 8.3399930889E-02 (Ha) +Fermi level : 8.3399930888E-02 (Ha) RMS force : 5.7174102556E-02 (Ha/Bohr) -Maximum force : 8.7638806239E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) +Maximum force : 8.7638806238E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) Pressure : 1.0235872685E+01 (GPa) Maximum stress : 2.2160050022E+01 (GPa) Time for stress calculation : 0.068 (sec) -MD step time : 1.721 (sec) +MD step time : 1.948 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -349,16 +350,16 @@ Mesh spacing in z direction : 0.295914 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6424882717E+00 2.838E-03 0.165 -2 -2.6425231758E+00 5.941E-04 0.158 -3 -2.6425234375E+00 1.783E-03 0.157 -4 -2.6425232812E+00 2.078E-04 0.158 -5 -2.6425232806E+00 8.524E-05 0.157 -6 -2.6425232799E+00 1.350E-04 0.155 -7 -2.6425232802E+00 1.776E-05 0.157 -8 -2.6425232801E+00 5.729E-06 0.154 -9 -2.6425232788E+00 1.682E-06 0.151 -10 -2.6425232826E+00 6.651E-07 0.148 +1 -2.6424882717E+00 2.838E-03 0.186 +2 -2.6425231758E+00 5.941E-04 0.180 +3 -2.6425234375E+00 1.783E-03 0.179 +4 -2.6425232812E+00 2.078E-04 0.178 +5 -2.6425232806E+00 8.524E-05 0.176 +6 -2.6425232799E+00 1.350E-04 0.175 +7 -2.6425232802E+00 1.776E-05 0.177 +8 -2.6425232801E+00 5.729E-06 0.174 +9 -2.6425232788E+00 1.682E-06 0.168 +10 -2.6425232826E+00 6.651E-07 0.177 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -376,7 +377,7 @@ Time for force calculation : 0.042 (sec) Pressure : 1.0111117324E+01 (GPa) Maximum stress : 2.2185634781E+01 (GPa) Time for stress calculation : 0.068 (sec) -MD step time : 1.720 (sec) +MD step time : 1.956 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -392,16 +393,16 @@ Mesh spacing in z direction : 0.295915 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6430436947E+00 2.890E-03 0.165 -2 -2.6430796895E+00 1.393E-03 0.161 -3 -2.6430803671E+00 3.487E-03 0.161 -4 -2.6430797302E+00 3.801E-04 0.159 -5 -2.6430797293E+00 3.107E-04 0.157 -6 -2.6430797198E+00 5.281E-05 0.157 -7 -2.6430797200E+00 1.428E-05 0.154 -8 -2.6430797204E+00 6.694E-06 0.153 -9 -2.6430797206E+00 2.542E-06 0.150 -10 -2.6430797218E+00 6.207E-07 0.171 +1 -2.6430436947E+00 2.890E-03 0.186 +2 -2.6430796895E+00 1.393E-03 0.182 +3 -2.6430803671E+00 3.487E-03 0.181 +4 -2.6430797302E+00 3.801E-04 0.180 +5 -2.6430797293E+00 3.107E-04 0.179 +6 -2.6430797198E+00 5.281E-05 0.177 +7 -2.6430797200E+00 1.428E-05 0.177 +8 -2.6430797204E+00 6.694E-06 0.174 +9 -2.6430797206E+00 2.542E-06 0.171 +10 -2.6430797218E+00 6.207E-07 0.168 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -411,15 +412,15 @@ Total free energy : -5.2861594437E+01 (Ha) Band structure energy : -4.5939845002E+00 (Ha) Exchange correlation energy : -2.3078478919E+01 (Ha) Self and correction energy : -7.6944534698E+01 (Ha) --Entropy*kb*T : -8.8871123543E-02 (Ha) -Fermi level : 8.3612141435E-02 (Ha) +-Entropy*kb*T : -8.8871123542E-02 (Ha) +Fermi level : 8.3612141436E-02 (Ha) RMS force : 5.7196393413E-02 (Ha/Bohr) -Maximum force : 8.6090119136E-02 (Ha/Bohr) -Time for force calculation : 0.040 (sec) -Pressure : 9.9629699894E+00 (GPa) +Maximum force : 8.6090119135E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 9.9629699891E+00 (GPa) Maximum stress : 2.2201341571E+01 (GPa) Time for stress calculation : 0.068 (sec) -MD step time : 1.745 (sec) +MD step time : 1.959 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -435,34 +436,34 @@ Mesh spacing in z direction : 0.295915 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6436914056E+00 2.850E-03 0.163 -2 -2.6437281899E+00 9.570E-04 0.161 -3 -2.6437286822E+00 2.768E-03 0.161 -4 -2.6437282832E+00 2.128E-04 0.158 -5 -2.6437282854E+00 2.574E-04 0.158 -6 -2.6437282858E+00 5.766E-05 0.158 -7 -2.6437282834E+00 1.498E-05 0.156 -8 -2.6437282824E+00 6.018E-06 0.153 -9 -2.6437282836E+00 1.357E-06 0.150 -10 -2.6437282832E+00 6.258E-07 0.145 +1 -2.6436914056E+00 2.850E-03 0.184 +2 -2.6437281899E+00 9.570E-04 0.181 +3 -2.6437286822E+00 2.768E-03 0.182 +4 -2.6437282832E+00 2.128E-04 0.178 +5 -2.6437282854E+00 2.574E-04 0.178 +6 -2.6437282858E+00 5.766E-05 0.175 +7 -2.6437282834E+00 1.498E-05 0.176 +8 -2.6437282824E+00 6.018E-06 0.173 +9 -2.6437282836E+00 1.357E-06 0.170 +10 -2.6437282832E+00 6.258E-07 0.166 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.6437282832E+00 (Ha/atom) Total free energy : -5.2874565663E+01 (Ha) -Band structure energy : -4.5838920605E+00 (Ha) +Band structure energy : -4.5838920606E+00 (Ha) Exchange correlation energy : -2.3074814654E+01 (Ha) Self and correction energy : -7.6944579776E+01 (Ha) -Entropy*kb*T : -8.8433703576E-02 (Ha) Fermi level : 8.3741340135E-02 (Ha) -RMS force : 5.7184492977E-02 (Ha/Bohr) +RMS force : 5.7184492978E-02 (Ha/Bohr) Maximum force : 8.4571587781E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : 9.7927043941E+00 (GPa) +Time for force calculation : 0.042 (sec) +Pressure : 9.7927043944E+00 (GPa) Maximum stress : 2.2195898205E+01 (GPa) -Time for stress calculation : 0.068 (sec) -MD step time : 1.723 (sec) +Time for stress calculation : 0.067 (sec) +MD step time : 1.950 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -478,16 +479,16 @@ Mesh spacing in z direction : 0.295915 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6444376960E+00 2.856E-03 0.164 -2 -2.6444738354E+00 6.952E-04 0.181 -3 -2.6444741022E+00 1.592E-03 0.162 -4 -2.6444739629E+00 2.603E-04 0.157 -5 -2.6444739578E+00 1.792E-04 0.157 -6 -2.6444739578E+00 1.315E-04 0.161 -7 -2.6444739566E+00 1.491E-05 0.157 -8 -2.6444739563E+00 6.189E-06 0.154 -9 -2.6444739566E+00 1.678E-06 0.149 -10 -2.6444739597E+00 5.098E-07 0.147 +1 -2.6444376960E+00 2.856E-03 0.185 +2 -2.6444738354E+00 6.952E-04 0.180 +3 -2.6444741022E+00 1.592E-03 0.181 +4 -2.6444739629E+00 2.603E-04 0.178 +5 -2.6444739578E+00 1.792E-04 0.177 +6 -2.6444739578E+00 1.315E-04 0.178 +7 -2.6444739566E+00 1.491E-05 0.176 +8 -2.6444739563E+00 6.189E-06 0.175 +9 -2.6444739566E+00 1.678E-06 0.169 +10 -2.6444739597E+00 5.098E-07 0.168 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -500,12 +501,12 @@ Self and correction energy : -7.6944597031E+01 (Ha) -Entropy*kb*T : -8.7879338736E-02 (Ha) Fermi level : 8.3882419415E-02 (Ha) RMS force : 5.7147378151E-02 (Ha/Bohr) -Maximum force : 8.7283815615E-02 (Ha/Bohr) -Time for force calculation : 0.040 (sec) -Pressure : 9.6010088116E+00 (GPa) +Maximum force : 8.7283815614E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 9.6010088118E+00 (GPa) Maximum stress : 2.2154262961E+01 (GPa) -Time for stress calculation : 0.067 (sec) -MD step time : 1.748 (sec) +Time for stress calculation : 0.066 (sec) +MD step time : 1.950 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -521,16 +522,16 @@ Mesh spacing in z direction : 0.295915 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6452910309E+00 2.901E-03 0.165 -2 -2.6453278395E+00 1.826E-03 0.162 -3 -2.6453285382E+00 3.658E-03 0.161 -4 -2.6453278184E+00 3.040E-04 0.158 -5 -2.6453278212E+00 3.691E-04 0.166 -6 -2.6453278169E+00 4.303E-05 0.156 -7 -2.6453278155E+00 1.498E-05 0.155 -8 -2.6453278147E+00 6.042E-06 0.151 -9 -2.6453278167E+00 1.672E-06 0.150 -10 -2.6453278157E+00 6.665E-07 0.147 +1 -2.6452910309E+00 2.901E-03 0.187 +2 -2.6453278395E+00 1.826E-03 0.181 +3 -2.6453285382E+00 3.658E-03 0.181 +4 -2.6453278184E+00 3.040E-04 0.178 +5 -2.6453278212E+00 3.691E-04 0.179 +6 -2.6453278169E+00 4.303E-05 0.177 +7 -2.6453278155E+00 1.498E-05 0.176 +8 -2.6453278147E+00 6.042E-06 0.172 +9 -2.6453278167E+00 1.672E-06 0.170 +10 -2.6453278157E+00 6.665E-07 0.169 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -540,19 +541,19 @@ Total free energy : -5.2906556313E+01 (Ha) Band structure energy : -4.5629010816E+00 (Ha) Exchange correlation energy : -2.3067993852E+01 (Ha) Self and correction energy : -7.6944612855E+01 (Ha) --Entropy*kb*T : -8.7207491117E-02 (Ha) +-Entropy*kb*T : -8.7207491118E-02 (Ha) Fermi level : 8.4030402419E-02 (Ha) -RMS force : 5.7081439141E-02 (Ha/Bohr) +RMS force : 5.7081439142E-02 (Ha/Bohr) Maximum force : 9.0964378290E-02 (Ha/Bohr) Time for force calculation : 0.040 (sec) -Pressure : 9.3892500758E+00 (GPa) -Maximum stress : 2.2061370895E+01 (GPa) -Time for stress calculation : 0.067 (sec) -MD step time : 1.729 (sec) +Pressure : 9.3892500762E+00 (GPa) +Maximum stress : 2.2061370896E+01 (GPa) +Time for stress calculation : 0.066 (sec) +MD step time : 1.955 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 20.691 sec +Total walltime : 23.308 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd index bca99e02..020f7e3b 100644 --- a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd +++ b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd @@ -28,7 +28,8 @@ :MDSTEP: 1 -:MDTM: 14.74 +:MDTM: 14.62 +:TWIST: 0 :TEL: 1000 :TIO: 1000 :TEN: -3.2422551573E+00 @@ -37,7 +38,7 @@ :FEN: -3.2468734241E+00 :UEN: -3.2459708634E+00 :TSEN: -9.0256070747E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -167,6 +168,7 @@ Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 :MDTM: 9.11 +:TWIST: 0 :TEL: 1000 :TIO: 999.872165584995 :TEN: -3.2423132054E+00 @@ -175,7 +177,7 @@ Si - Al: 4.2720873613E+00 :FEN: -3.2469308819E+00 :UEN: -3.2460292599E+00 :TSEN: -9.0162203387E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0835645855E-01 1.1674649223E-01 1.2891297984E-01 5.2701715168E+00 5.2683812695E+00 1.2980743275E-01 @@ -304,7 +306,8 @@ Si - Si: 7.2148135060E+00 Al - Al: 7.2186787022E+00 Si - Al: 4.2566536333E+00 :MDSTEP: 3 -:MDTM: 9.14 +:MDTM: 9.01 +:TWIST: 0 :TEL: 1000 :TIO: 997.244702708596 :TEN: -3.2424958396E+00 @@ -313,7 +316,7 @@ Si - Al: 4.2566536333E+00 :FEN: -3.2471013818E+00 :UEN: -3.2462004772E+00 :TSEN: -9.0090458032E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0835883484E-01 1.2516456018E-01 1.3400244648E-01 5.2758477336E+00 5.2722851413E+00 1.3579256257E-01 @@ -442,7 +445,8 @@ Si - Si: 7.2100008841E+00 Al - Al: 7.2177257979E+00 Si - Al: 4.2441787622E+00 :MDSTEP: 4 -:MDTM: 7.08 +:MDTM: 6.88 +:TWIST: 0 :TEL: 1000 :TIO: 993.140764719418 :TEN: -3.2427605660E+00 @@ -451,7 +455,7 @@ Si - Al: 4.2441787622E+00 :FEN: -3.2473471551E+00 :UEN: -3.2464467641E+00 :TSEN: -9.0039102471E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0834834121E-01 1.3359865453E-01 1.3908811309E-01 5.2839639511E+00 5.2786455861E+00 1.4177606743E-01 @@ -580,7 +584,8 @@ Si - Si: 7.2086866071E+00 Al - Al: 7.2202670066E+00 Si - Al: 4.2339399917E+00 :MDSTEP: 5 -:MDTM: 7.60 +:MDTM: 7.36 +:TWIST: 0 :TEL: 1000 :TIO: 988.103629725683 :TEN: -3.2430541908E+00 @@ -589,7 +594,7 @@ Si - Al: 4.2339399917E+00 :FEN: -3.2476175171E+00 :UEN: -3.2467174607E+00 :TSEN: -9.0005636658E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0829758312E-01 1.4201995756E-01 1.4413717590E-01 5.2931799462E+00 5.2861218866E+00 1.4772556241E-01 @@ -718,7 +723,8 @@ Si - Si: 7.2090409528E+00 Al - Al: 7.2244720102E+00 Si - Al: 4.2248730356E+00 :MDSTEP: 6 -:MDTM: 7.17 +:MDTM: 6.88 +:TWIST: 0 :TEL: 1000 :TIO: 982.866912370223 :TEN: -3.2433224304E+00 @@ -727,7 +733,7 @@ Si - Al: 4.2248730356E+00 :FEN: -3.2478615721E+00 :UEN: -3.2469617017E+00 :TSEN: -8.9987036439E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0817530610E-01 1.5039096954E-01 1.4910961815E-01 5.3019597164E+00 5.2931784847E+00 1.5360089311E-01 @@ -856,7 +862,8 @@ Si - Si: 7.2089723552E+00 Al - Al: 7.2282466965E+00 Si - Al: 4.2157639429E+00 :MDSTEP: 7 -:MDTM: 7.24 +:MDTM: 6.99 +:TWIST: 0 :TEL: 1000 :TIO: 978.275213119968 :TEN: -3.2435198842E+00 @@ -865,7 +872,7 @@ Si - Al: 4.2157639429E+00 :FEN: -3.2480378202E+00 :UEN: -3.2471380165E+00 :TSEN: -8.9980377351E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0795175657E-01 1.5867258283E-01 1.5396534104E-01 5.3088392492E+00 5.2983524635E+00 1.5936144740E-01 @@ -994,7 +1001,8 @@ Si - Si: 7.2064924168E+00 Al - Al: 7.2295989462E+00 Si - Al: 4.2054634668E+00 :MDSTEP: 8 -:MDTM: 7.49 +:MDTM: 6.85 +:TWIST: 0 :TEL: 1000 :TIO: 975.143687793102 :TEN: -3.2436150297E+00 @@ -1003,7 +1011,7 @@ Si - Al: 4.2054634668E+00 :FEN: -3.2481185035E+00 :UEN: -3.2472186787E+00 :TSEN: -8.9982481366E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0760367809E-01 1.6683214744E-01 1.5867169449E-01 5.3126783513E+00 5.3005048043E+00 1.6497401248E-01 @@ -1132,7 +1140,8 @@ Si - Si: 7.2000571458E+00 Al - Al: 7.2269812790E+00 Si - Al: 4.1930860719E+00 :MDSTEP: 9 -:MDTM: 7.14 +:MDTM: 6.99 +:TWIST: 0 :TEL: 1000 :TIO: 974.084114301856 :TEN: -3.2435915264E+00 @@ -1141,7 +1150,7 @@ Si - Al: 4.1930860719E+00 :FEN: -3.2480901067E+00 :UEN: -3.2471902008E+00 :TSEN: -8.9990591031E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0711810222E-01 1.7485082683E-01 1.6320992722E-01 5.3128542830E+00 5.2990133354E+00 1.7041959414E-01 @@ -1270,7 +1279,8 @@ Si - Si: 7.1873680395E+00 Al - Al: 7.2195532570E+00 Si - Al: 4.1781609348E+00 :MDSTEP: 10 -:MDTM: 7.13 +:MDTM: 6.84 +:TWIST: 0 :TEL: 1000 :TIO: 975.354053381911 :TEN: -3.2434481047E+00 @@ -1279,7 +1289,7 @@ Si - Al: 4.1781609348E+00 :FEN: -3.2479525500E+00 :UEN: -3.2470525220E+00 :TSEN: -9.0002798071E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0649434686E-01 1.8272875867E-01 1.6757935721E-01 5.3093667949E+00 5.2938771458E+00 1.7569792776E-01 diff --git a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout index e167c5cf..8ce454ba 100644 --- a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout +++ b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:11:02 2023 * +* Start time: Mon Jun 24 19:57:34 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -112,30 +112,31 @@ Pseudocharge radii of atom type 2 : 8.70 8.70 8.94 (x, y, z dir) Number of atoms of type 2 : 18 Estimated total memory usage : 1.17 GB Estimated memory per processor : 12.52 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 7.146E-02 2.112 -2 -3.2411300735E+00 3.430E-02 0.667 -3 -3.2448644362E+00 3.946E-02 0.628 -4 -3.2459869009E+00 3.031E-02 0.691 -5 -3.2465961931E+00 1.294E-02 0.672 -6 -3.2467122531E+00 2.068E-02 0.689 -7 -3.2468458114E+00 7.018E-03 0.685 -8 -3.2468526665E+00 7.323E-03 0.693 -9 -3.2468713044E+00 1.320E-03 0.847 -10 -3.2468728085E+00 6.838E-04 0.605 -11 -3.2468729941E+00 1.011E-03 0.633 -12 -3.2468733809E+00 1.405E-04 0.645 -13 -3.2468734125E+00 6.576E-05 0.672 -14 -3.2468734211E+00 3.822E-05 0.581 -15 -3.2468734238E+00 2.150E-05 0.621 -16 -3.2468734246E+00 8.566E-06 0.568 -17 -3.2468734249E+00 3.560E-06 0.546 -18 -3.2468734251E+00 2.057E-06 0.558 -19 -3.2468734252E+00 7.085E-07 0.603 -20 -3.2468734241E+00 4.722E-07 0.553 +1 -3.2218586983E+00 7.146E-02 2.285 +2 -3.2411300735E+00 3.430E-02 0.692 +3 -3.2448644362E+00 3.946E-02 0.651 +4 -3.2459869009E+00 3.031E-02 0.639 +5 -3.2465961931E+00 1.294E-02 0.639 +6 -3.2467122531E+00 2.068E-02 0.658 +7 -3.2468458114E+00 7.018E-03 0.647 +8 -3.2468526665E+00 7.323E-03 0.705 +9 -3.2468713044E+00 1.320E-03 0.646 +10 -3.2468728085E+00 6.838E-04 0.620 +11 -3.2468729941E+00 1.011E-03 0.631 +12 -3.2468733809E+00 1.405E-04 0.616 +13 -3.2468734125E+00 6.576E-05 0.590 +14 -3.2468734211E+00 3.822E-05 0.580 +15 -3.2468734238E+00 2.150E-05 0.623 +16 -3.2468734246E+00 8.566E-06 0.583 +17 -3.2468734249E+00 3.560E-06 0.577 +18 -3.2468734251E+00 2.057E-06 0.595 +19 -3.2468734252E+00 7.085E-07 0.554 +20 -3.2468734241E+00 4.722E-07 0.543 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -149,11 +150,11 @@ Self and correction energy : -1.8563761237E+02 (Ha) Fermi level : 1.2923881918E-01 (Ha) RMS force : 1.7434732139E-02 (Ha/Bohr) Maximum force : 1.9658385389E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.3263939851E+01 (GPa) Maximum stress : 1.5695363190E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 14.744 (sec) +Time for stress calculation : 0.162 (sec) +MD step time : 14.621 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -169,20 +170,20 @@ Mesh spacing in z direction : 0.297956 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466059451E+00 3.301E-02 0.733 -2 -3.2468949196E+00 9.753E-03 0.638 -3 -3.2469209829E+00 4.843E-03 0.684 -4 -3.2469300011E+00 1.227E-03 0.699 -5 -3.2469307602E+00 3.798E-04 0.586 -6 -3.2469308543E+00 2.317E-04 0.632 -7 -3.2469308755E+00 9.266E-05 0.619 -8 -3.2469308803E+00 3.858E-05 0.637 -9 -3.2469308815E+00 1.567E-05 0.563 -10 -3.2469308812E+00 8.196E-06 0.627 -11 -3.2469308815E+00 3.203E-06 0.584 -12 -3.2469308811E+00 1.368E-06 0.564 -13 -3.2469308815E+00 8.801E-07 0.582 -14 -3.2469308819E+00 3.331E-07 0.530 +1 -3.2466059451E+00 3.301E-02 0.687 +2 -3.2468949196E+00 9.753E-03 0.644 +3 -3.2469209829E+00 4.843E-03 0.749 +4 -3.2469300011E+00 1.227E-03 0.636 +5 -3.2469307602E+00 3.798E-04 0.620 +6 -3.2469308543E+00 2.317E-04 0.609 +7 -3.2469308755E+00 9.266E-05 0.604 +8 -3.2469308803E+00 3.858E-05 0.594 +9 -3.2469308815E+00 1.567E-05 0.588 +10 -3.2469308812E+00 8.196E-06 0.610 +11 -3.2469308815E+00 3.203E-06 0.603 +12 -3.2469308811E+00 1.368E-06 0.560 +13 -3.2469308815E+00 8.801E-07 0.581 +14 -3.2469308819E+00 3.331E-07 0.544 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -196,11 +197,11 @@ Self and correction energy : -1.8563761907E+02 (Ha) Fermi level : 1.2894626407E-01 (Ha) RMS force : 1.7452475368E-02 (Ha/Bohr) Maximum force : 2.1470171761E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.072 (sec) Pressure : 1.3152581933E+01 (GPa) Maximum stress : 1.5579781832E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 9.113 (sec) +Time for stress calculation : 0.160 (sec) +MD step time : 9.111 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -216,20 +217,20 @@ Mesh spacing in z direction : 0.298254 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467768520E+00 3.299E-02 0.643 -2 -3.2470651927E+00 9.794E-03 0.687 -3 -3.2470914589E+00 4.838E-03 0.683 -4 -3.2471004803E+00 1.240E-03 0.618 -5 -3.2471012555E+00 3.868E-04 0.616 -6 -3.2471013533E+00 2.334E-04 0.651 -7 -3.2471013748E+00 9.173E-05 0.567 -8 -3.2471013794E+00 3.872E-05 0.664 -9 -3.2471013810E+00 1.603E-05 0.631 -10 -3.2471013803E+00 8.144E-06 0.627 -11 -3.2471013812E+00 3.315E-06 0.573 -12 -3.2471013801E+00 1.451E-06 0.616 -13 -3.2471013811E+00 9.261E-07 0.558 -14 -3.2471013818E+00 3.462E-07 0.578 +1 -3.2467768520E+00 3.299E-02 0.675 +2 -3.2470651927E+00 9.794E-03 0.653 +3 -3.2470914589E+00 4.838E-03 0.647 +4 -3.2471004803E+00 1.240E-03 0.634 +5 -3.2471012555E+00 3.868E-04 0.624 +6 -3.2471013533E+00 2.334E-04 0.605 +7 -3.2471013748E+00 9.173E-05 0.595 +8 -3.2471013794E+00 3.872E-05 0.605 +9 -3.2471013810E+00 1.603E-05 0.615 +10 -3.2471013803E+00 8.144E-06 0.593 +11 -3.2471013812E+00 3.315E-06 0.574 +12 -3.2471013801E+00 1.451E-06 0.590 +13 -3.2471013811E+00 9.261E-07 0.560 +14 -3.2471013818E+00 3.462E-07 0.550 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -243,11 +244,11 @@ Self and correction energy : -1.8563763953E+02 (Ha) Fermi level : 1.2811941917E-01 (Ha) RMS force : 1.7381659987E-02 (Ha/Bohr) Maximum force : 2.3693248463E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.072 (sec) Pressure : 1.2834348196E+01 (GPa) Maximum stress : 1.5244590780E+01 (GPa) Time for stress calculation : 0.159 (sec) -MD step time : 9.143 (sec) +MD step time : 9.010 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -263,17 +264,17 @@ Mesh spacing in z direction : 0.298694 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473465039E+00 4.203E-03 0.664 -2 -3.2473470546E+00 2.985E-03 0.622 -3 -3.2473471288E+00 3.116E-04 0.587 -4 -3.2473471522E+00 7.815E-05 0.636 -5 -3.2473471542E+00 3.789E-05 0.653 -6 -3.2473471548E+00 2.362E-05 0.589 -7 -3.2473471554E+00 5.456E-06 0.570 -8 -3.2473471552E+00 3.604E-06 0.613 -9 -3.2473471545E+00 1.210E-06 0.609 -10 -3.2473471541E+00 6.298E-07 0.586 -11 -3.2473471551E+00 2.745E-07 0.534 +1 -3.2473465039E+00 4.203E-03 0.612 +2 -3.2473470546E+00 2.985E-03 0.614 +3 -3.2473471288E+00 3.116E-04 0.631 +4 -3.2473471522E+00 7.815E-05 0.596 +5 -3.2473471542E+00 3.789E-05 0.575 +6 -3.2473471548E+00 2.362E-05 0.567 +7 -3.2473471554E+00 5.456E-06 0.580 +8 -3.2473471552E+00 3.604E-06 0.573 +9 -3.2473471545E+00 1.210E-06 0.560 +10 -3.2473471541E+00 6.298E-07 0.574 +11 -3.2473471551E+00 2.745E-07 0.530 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -290,8 +291,8 @@ Maximum force : 2.5821058314E-02 (Ha/Bohr) Time for force calculation : 0.073 (sec) Pressure : 1.2370615687E+01 (GPa) Maximum stress : 1.4754428779E+01 (GPa) -Time for stress calculation : 0.155 (sec) -MD step time : 7.085 (sec) +Time for stress calculation : 0.158 (sec) +MD step time : 6.883 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -307,18 +308,18 @@ Mesh spacing in z direction : 0.2992 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476164998E+00 7.828E-03 0.667 -2 -3.2476172877E+00 5.559E-03 0.606 -3 -3.2476174825E+00 3.654E-04 0.649 -4 -3.2476175136E+00 9.882E-05 0.587 -5 -3.2476175144E+00 5.671E-05 0.624 +1 -3.2476164998E+00 7.828E-03 0.621 +2 -3.2476172877E+00 5.559E-03 0.613 +3 -3.2476174825E+00 3.654E-04 0.603 +4 -3.2476175136E+00 9.882E-05 0.588 +5 -3.2476175144E+00 5.671E-05 0.580 6 -3.2476175164E+00 3.386E-05 0.570 -7 -3.2476175165E+00 8.742E-06 0.580 -8 -3.2476175151E+00 4.746E-06 0.611 -9 -3.2476175150E+00 1.987E-06 0.590 -10 -3.2476175160E+00 9.058E-07 0.570 -11 -3.2476175163E+00 5.013E-07 0.585 -12 -3.2476175171E+00 2.264E-07 0.550 +7 -3.2476175165E+00 8.742E-06 0.586 +8 -3.2476175151E+00 4.746E-06 0.568 +9 -3.2476175150E+00 1.987E-06 0.567 +10 -3.2476175160E+00 9.058E-07 0.553 +11 -3.2476175163E+00 5.013E-07 0.537 +12 -3.2476175171E+00 2.264E-07 0.535 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -332,11 +333,11 @@ Self and correction energy : -1.8563770405E+02 (Ha) Fermi level : 1.2552249613E-01 (Ha) RMS force : 1.7102073927E-02 (Ha/Bohr) Maximum force : 2.7883067682E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.1847404815E+01 (GPa) Maximum stress : 1.4199961734E+01 (GPa) -Time for stress calculation : 0.153 (sec) -MD step time : 7.603 (sec) +Time for stress calculation : 0.157 (sec) +MD step time : 7.369 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -352,17 +353,17 @@ Mesh spacing in z direction : 0.299685 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478606236E+00 8.355E-03 0.639 -2 -3.2478613230E+00 5.952E-03 0.581 -3 -3.2478615380E+00 3.286E-04 0.806 -4 -3.2478615687E+00 1.304E-04 0.602 -5 -3.2478615714E+00 6.207E-05 0.577 -6 -3.2478615720E+00 3.692E-05 0.625 -7 -3.2478615737E+00 1.055E-05 0.603 -8 -3.2478615722E+00 5.319E-06 0.620 -9 -3.2478615722E+00 2.602E-06 0.545 -10 -3.2478615731E+00 9.642E-07 0.565 -11 -3.2478615721E+00 3.456E-07 0.589 +1 -3.2478606236E+00 8.355E-03 0.618 +2 -3.2478613230E+00 5.952E-03 0.611 +3 -3.2478615380E+00 3.286E-04 0.613 +4 -3.2478615687E+00 1.304E-04 0.594 +5 -3.2478615714E+00 6.207E-05 0.605 +6 -3.2478615720E+00 3.692E-05 0.575 +7 -3.2478615737E+00 1.055E-05 0.584 +8 -3.2478615722E+00 5.319E-06 0.572 +9 -3.2478615722E+00 2.602E-06 0.566 +10 -3.2478615731E+00 9.642E-07 0.550 +11 -3.2478615721E+00 3.456E-07 0.550 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -376,11 +377,11 @@ Self and correction energy : -1.8563773606E+02 (Ha) Fermi level : 1.2420731449E-01 (Ha) RMS force : 1.6982754336E-02 (Ha/Bohr) Maximum force : 2.9936508336E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Time for force calculation : 0.070 (sec) Pressure : 1.1357037951E+01 (GPa) Maximum stress : 1.3678573503E+01 (GPa) -Time for stress calculation : 0.153 (sec) -MD step time : 7.170 (sec) +Time for stress calculation : 0.157 (sec) +MD step time : 6.887 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -396,17 +397,17 @@ Mesh spacing in z direction : 0.300065 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480368844E+00 8.270E-03 0.660 -2 -3.2480375661E+00 5.889E-03 0.680 -3 -3.2480377844E+00 3.333E-04 0.655 -4 -3.2480378153E+00 1.360E-04 0.626 -5 -3.2480378189E+00 6.071E-05 0.586 -6 -3.2480378192E+00 3.397E-05 0.627 -7 -3.2480378205E+00 1.082E-05 0.590 -8 -3.2480378189E+00 5.013E-06 0.611 -9 -3.2480378205E+00 2.799E-06 0.605 -10 -3.2480378207E+00 7.416E-07 0.578 -11 -3.2480378202E+00 4.004E-07 0.546 +1 -3.2480368844E+00 8.270E-03 0.646 +2 -3.2480375661E+00 5.889E-03 0.642 +3 -3.2480377844E+00 3.333E-04 0.628 +4 -3.2480378153E+00 1.360E-04 0.643 +5 -3.2480378189E+00 6.071E-05 0.582 +6 -3.2480378192E+00 3.397E-05 0.585 +7 -3.2480378205E+00 1.082E-05 0.572 +8 -3.2480378189E+00 5.013E-06 0.563 +9 -3.2480378205E+00 2.799E-06 0.573 +10 -3.2480378207E+00 7.416E-07 0.590 +11 -3.2480378202E+00 4.004E-07 0.525 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -420,11 +421,11 @@ Self and correction energy : -1.8563776042E+02 (Ha) Fermi level : 1.2318434644E-01 (Ha) RMS force : 1.6937330418E-02 (Ha/Bohr) Maximum force : 3.2054572909E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.0981336247E+01 (GPa) Maximum stress : 1.3276647038E+01 (GPa) -Time for stress calculation : 0.192 (sec) -MD step time : 7.240 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 7.005 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -440,17 +441,17 @@ Mesh spacing in z direction : 0.300278 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481176926E+00 7.398E-03 0.811 -2 -3.2481182943E+00 5.268E-03 0.652 -3 -3.2481184721E+00 3.223E-04 0.637 -4 -3.2481185010E+00 1.176E-04 0.639 -5 -3.2481185029E+00 5.310E-05 0.576 -6 -3.2481185037E+00 3.602E-05 0.804 -7 -3.2481185047E+00 7.628E-06 0.559 -8 -3.2481185047E+00 4.265E-06 0.638 -9 -3.2481185042E+00 1.903E-06 0.629 -10 -3.2481185041E+00 7.486E-07 0.579 -11 -3.2481185035E+00 3.714E-07 0.552 +1 -3.2481176926E+00 7.398E-03 0.614 +2 -3.2481182943E+00 5.268E-03 0.612 +3 -3.2481184721E+00 3.223E-04 0.627 +4 -3.2481185010E+00 1.176E-04 0.592 +5 -3.2481185029E+00 5.310E-05 0.611 +6 -3.2481185037E+00 3.602E-05 0.580 +7 -3.2481185047E+00 7.628E-06 0.567 +8 -3.2481185047E+00 4.265E-06 0.556 +9 -3.2481185042E+00 1.903E-06 0.563 +10 -3.2481185041E+00 7.486E-07 0.552 +11 -3.2481185035E+00 3.714E-07 0.539 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -464,11 +465,11 @@ Self and correction energy : -1.8563777306E+02 (Ha) Fermi level : 1.2262357403E-01 (Ha) RMS force : 1.7000359352E-02 (Ha/Bohr) Maximum force : 3.4311458641E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.0780013015E+01 (GPa) Maximum stress : 1.3057250180E+01 (GPa) -Time for stress calculation : 0.153 (sec) -MD step time : 7.493 (sec) +Time for stress calculation : 0.155 (sec) +MD step time : 6.858 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -484,17 +485,17 @@ Mesh spacing in z direction : 0.300286 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480894474E+00 6.230E-03 0.619 -2 -3.2480899460E+00 4.442E-03 0.648 -3 -3.2480900766E+00 3.054E-04 0.653 -4 -3.2480901044E+00 1.078E-04 0.623 -5 -3.2480901063E+00 4.938E-05 0.638 -6 -3.2480901064E+00 3.654E-05 0.577 -7 -3.2480901082E+00 7.647E-06 0.551 -8 -3.2480901077E+00 5.178E-06 0.613 -9 -3.2480901063E+00 2.321E-06 0.580 -10 -3.2480901076E+00 1.346E-06 0.599 -11 -3.2480901067E+00 3.589E-07 0.620 +1 -3.2480894474E+00 6.230E-03 0.597 +2 -3.2480899460E+00 4.442E-03 0.654 +3 -3.2480900766E+00 3.054E-04 0.617 +4 -3.2480901044E+00 1.078E-04 0.607 +5 -3.2480901063E+00 4.938E-05 0.600 +6 -3.2480901064E+00 3.654E-05 0.581 +7 -3.2480901082E+00 7.647E-06 0.587 +8 -3.2480901077E+00 5.178E-06 0.565 +9 -3.2480901063E+00 2.321E-06 0.565 +10 -3.2480901076E+00 1.346E-06 0.602 +11 -3.2480901067E+00 3.589E-07 0.548 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -508,11 +509,11 @@ Self and correction energy : -1.8563777183E+02 (Ha) Fermi level : 1.2261638955E-01 (Ha) RMS force : 1.7191683060E-02 (Ha/Bohr) Maximum force : 3.6767738887E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.0784173185E+01 (GPa) Maximum stress : 1.3053171758E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 7.138 (sec) +Time for stress calculation : 0.159 (sec) +MD step time : 7.004 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -528,17 +529,17 @@ Mesh spacing in z direction : 0.300092 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479518894E+00 5.379E-03 0.687 -2 -3.2479524382E+00 3.813E-03 0.601 -3 -3.2479525261E+00 3.285E-04 0.647 -4 -3.2479525477E+00 7.247E-05 0.695 -5 -3.2479525493E+00 4.268E-05 0.552 -6 -3.2479525495E+00 1.130E-05 0.646 -7 -3.2479525490E+00 5.413E-06 0.608 -8 -3.2479525502E+00 3.805E-06 0.542 -9 -3.2479525491E+00 1.131E-06 0.549 -10 -3.2479525487E+00 5.842E-07 0.588 -11 -3.2479525500E+00 2.456E-07 0.581 +1 -3.2479518894E+00 5.379E-03 0.641 +2 -3.2479524382E+00 3.813E-03 0.600 +3 -3.2479525261E+00 3.285E-04 0.601 +4 -3.2479525477E+00 7.247E-05 0.586 +5 -3.2479525493E+00 4.268E-05 0.585 +6 -3.2479525495E+00 1.130E-05 0.591 +7 -3.2479525490E+00 5.413E-06 0.581 +8 -3.2479525502E+00 3.805E-06 0.557 +9 -3.2479525491E+00 1.131E-06 0.569 +10 -3.2479525487E+00 5.842E-07 0.551 +11 -3.2479525500E+00 2.456E-07 0.533 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -555,12 +556,12 @@ Maximum force : 3.9455450094E-02 (Ha/Bohr) Time for force calculation : 0.071 (sec) Pressure : 1.0993712766E+01 (GPa) Maximum stress : 1.3264168631E+01 (GPa) -Time for stress calculation : 0.179 (sec) -MD step time : 7.137 (sec) +Time for stress calculation : 0.155 (sec) +MD step time : 6.846 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 83.983 sec +Total walltime : 81.744 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd index 01d44328..142a6bd9 100644 --- a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd +++ b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd @@ -28,7 +28,8 @@ :MDSTEP: 1 -:MDTM: 13.39 +:MDTM: 14.33 +:TWIST: 0 :TEL: 1000 :TIO: 1000 :TEN: -3.2422691228E+00 @@ -166,7 +167,8 @@ Si - Si: 7.2243685620E+00 Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 8.35 +:MDTM: 8.89 +:TWIST: 0 :TEL: 1000 :TIO: 999.871666613018 :TEN: -3.2423257123E+00 @@ -304,7 +306,8 @@ Si - Si: 7.2148205126E+00 Al - Al: 7.2186855162E+00 Si - Al: 4.2566573594E+00 :MDSTEP: 3 -:MDTM: 8.40 +:MDTM: 8.91 +:TWIST: 0 :TEL: 1000 :TIO: 997.23292045584 :TEN: -3.2425043269E+00 @@ -442,7 +445,8 @@ Si - Si: 7.2100291418E+00 Al - Al: 7.2177532002E+00 Si - Al: 4.2441936368E+00 :MDSTEP: 4 -:MDTM: 6.45 +:MDTM: 6.79 +:TWIST: 0 :TEL: 1000 :TIO: 993.116895010587 :TEN: -3.2427637150E+00 @@ -580,7 +584,8 @@ Si - Si: 7.2087512729E+00 Al - Al: 7.2203296007E+00 Si - Al: 4.2339738198E+00 :MDSTEP: 5 -:MDTM: 6.93 +:MDTM: 7.46 +:TWIST: 0 :TEL: 1000 :TIO: 988.065307905097 :TEN: -3.2430519421E+00 @@ -718,7 +723,8 @@ Si - Si: 7.2091570443E+00 Al - Al: 7.2245841852E+00 Si - Al: 4.2249334134E+00 :MDSTEP: 6 -:MDTM: 7.00 +:MDTM: 7.37 +:TWIST: 0 :TEL: 1000 :TIO: 982.810751379816 :TEN: -3.2433158308E+00 @@ -856,7 +862,8 @@ Si - Si: 7.2091524611E+00 Al - Al: 7.2284203542E+00 Si - Al: 4.2158569549E+00 :MDSTEP: 7 -:MDTM: 6.98 +:MDTM: 7.38 +:TWIST: 0 :TEL: 1000 :TIO: 978.198704416756 :TEN: -3.2435107402E+00 @@ -994,7 +1001,8 @@ Si - Si: 7.2067436312E+00 Al - Al: 7.2298404459E+00 Si - Al: 4.2055919259E+00 :MDSTEP: 8 -:MDTM: 6.39 +:MDTM: 6.82 +:TWIST: 0 :TEL: 1000 :TIO: 975.047075935955 :TEN: -3.2436055607E+00 @@ -1132,7 +1140,8 @@ Si - Si: 7.2003781893E+00 Al - Al: 7.2272885706E+00 Si - Al: 4.1932478772E+00 :MDSTEP: 9 -:MDTM: 6.47 +:MDTM: 6.81 +:TWIST: 0 :TEL: 1000 :TIO: 973.971892241234 :TEN: -3.2435838556E+00 @@ -1270,7 +1279,8 @@ Si - Si: 7.1877487114E+00 Al - Al: 7.2199137962E+00 Si - Al: 4.1783478978E+00 :MDSTEP: 10 -:MDTM: 6.48 +:MDTM: 6.84 +:TWIST: 0 :TEL: 1000 :TIO: 975.235883786611 :TEN: -3.2434437891E+00 diff --git a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout index c557207b..eb1ef3b4 100644 --- a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout +++ b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:40 2023 * +* Start time: Mon Jun 24 19:42:13 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -110,30 +110,31 @@ Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 18 Estimated total memory usage : 767.13 MB Estimated memory per processor : 15.98 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 8.035E-02 2.028 -2 -3.2406418470E+00 3.204E-02 0.615 -3 -3.2446856712E+00 3.729E-02 0.605 -4 -3.2459046025E+00 3.314E-02 0.622 -5 -3.2465620714E+00 1.546E-02 0.600 -6 -3.2467316955E+00 1.864E-02 0.633 -7 -3.2468593143E+00 6.747E-03 0.615 -8 -3.2468780792E+00 3.830E-03 0.597 -9 -3.2468856999E+00 1.363E-03 0.594 -10 -3.2468866189E+00 1.239E-03 0.585 -11 -3.2468872352E+00 4.916E-04 0.581 -12 -3.2468873601E+00 1.401E-04 0.570 -13 -3.2468873818E+00 6.101E-05 0.562 -14 -3.2468873876E+00 2.899E-05 0.555 -15 -3.2468873887E+00 1.657E-05 0.548 -16 -3.2468873896E+00 6.431E-06 0.549 -17 -3.2468873894E+00 2.420E-06 0.531 -18 -3.2468873895E+00 1.273E-06 0.527 -19 -3.2468873896E+00 5.179E-07 0.518 -20 -3.2468873896E+00 3.431E-07 0.512 +1 -3.2223761380E+00 8.035E-02 2.264 +2 -3.2406418470E+00 3.204E-02 0.652 +3 -3.2446856712E+00 3.729E-02 0.643 +4 -3.2459046025E+00 3.314E-02 0.633 +5 -3.2465620714E+00 1.546E-02 0.642 +6 -3.2467316955E+00 1.864E-02 0.638 +7 -3.2468593143E+00 6.747E-03 0.640 +8 -3.2468780792E+00 3.830E-03 0.651 +9 -3.2468856999E+00 1.363E-03 0.628 +10 -3.2468866189E+00 1.239E-03 0.622 +11 -3.2468872352E+00 4.916E-04 0.639 +12 -3.2468873601E+00 1.401E-04 0.605 +13 -3.2468873818E+00 6.101E-05 0.593 +14 -3.2468873876E+00 2.899E-05 0.590 +15 -3.2468873887E+00 1.657E-05 0.581 +16 -3.2468873896E+00 6.431E-06 0.574 +17 -3.2468873894E+00 2.420E-06 0.565 +18 -3.2468873895E+00 1.273E-06 0.555 +19 -3.2468873896E+00 5.179E-07 0.552 +20 -3.2468873896E+00 3.431E-07 0.542 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -147,11 +148,11 @@ Self and correction energy : -1.8563824223E+02 (Ha) Fermi level : 1.2923233023E-01 (Ha) RMS force : 1.7392629966E-02 (Ha/Bohr) Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.080 (sec) Pressure : 1.3267457823E+01 (GPa) Maximum stress : 1.5697144435E+01 (GPa) -Time for stress calculation : 0.157 (sec) -MD step time : 13.389 (sec) +Time for stress calculation : 0.170 (sec) +MD step time : 14.331 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -165,20 +166,20 @@ Mesh spacing : 0.347616 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466169122E+00 3.308E-02 0.649 -2 -3.2469075607E+00 9.723E-03 0.603 -3 -3.2469335401E+00 4.834E-03 0.623 -4 -3.2469425157E+00 1.225E-03 0.590 -5 -3.2469432664E+00 3.810E-04 0.581 -6 -3.2469433592E+00 2.302E-04 0.565 -7 -3.2469433801E+00 9.190E-05 0.562 -8 -3.2469433849E+00 3.798E-05 0.561 -9 -3.2469433861E+00 1.549E-05 0.549 -10 -3.2469433857E+00 8.139E-06 0.547 -11 -3.2469433860E+00 3.112E-06 0.535 -12 -3.2469433856E+00 1.348E-06 0.534 -13 -3.2469433858E+00 8.745E-07 0.515 -14 -3.2469433864E+00 3.262E-07 0.519 +1 -3.2466169122E+00 3.308E-02 0.656 +2 -3.2469075607E+00 9.723E-03 0.634 +3 -3.2469335401E+00 4.834E-03 0.640 +4 -3.2469425157E+00 1.225E-03 0.625 +5 -3.2469432664E+00 3.810E-04 0.615 +6 -3.2469433592E+00 2.302E-04 0.597 +7 -3.2469433801E+00 9.190E-05 0.604 +8 -3.2469433849E+00 3.798E-05 0.589 +9 -3.2469433861E+00 1.549E-05 0.596 +10 -3.2469433857E+00 8.139E-06 0.588 +11 -3.2469433860E+00 3.112E-06 0.606 +12 -3.2469433856E+00 1.348E-06 0.572 +13 -3.2469433858E+00 8.745E-07 0.547 +14 -3.2469433864E+00 3.262E-07 0.564 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -192,11 +193,11 @@ Self and correction energy : -1.8563825047E+02 (Ha) Fermi level : 1.2893966688E-01 (Ha) RMS force : 1.7409774005E-02 (Ha/Bohr) Maximum force : 2.1362353240E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) +Time for force calculation : 0.080 (sec) Pressure : 1.3156140289E+01 (GPa) Maximum stress : 1.5581590608E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 8.354 (sec) +Time for stress calculation : 0.168 (sec) +MD step time : 8.893 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -210,20 +211,20 @@ Mesh spacing : 0.347965 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467840943E+00 3.304E-02 0.623 -2 -3.2470737293E+00 9.770E-03 0.606 -3 -3.2470999303E+00 4.832E-03 0.629 -4 -3.2471089208E+00 1.239E-03 0.595 -5 -3.2471096897E+00 3.877E-04 0.580 -6 -3.2471097864E+00 2.325E-04 0.592 -7 -3.2471098077E+00 9.094E-05 0.562 -8 -3.2471098123E+00 3.809E-05 0.555 -9 -3.2471098141E+00 1.587E-05 0.551 -10 -3.2471098132E+00 8.085E-06 0.577 -11 -3.2471098138E+00 3.214E-06 0.544 -12 -3.2471098130E+00 1.431E-06 0.532 -13 -3.2471098140E+00 9.204E-07 0.517 -14 -3.2471098146E+00 3.368E-07 0.523 +1 -3.2467840943E+00 3.304E-02 0.662 +2 -3.2470737293E+00 9.770E-03 0.637 +3 -3.2470999303E+00 4.832E-03 0.642 +4 -3.2471089208E+00 1.239E-03 0.669 +5 -3.2471096897E+00 3.877E-04 0.612 +6 -3.2471097864E+00 2.325E-04 0.598 +7 -3.2471098077E+00 9.094E-05 0.593 +8 -3.2471098123E+00 3.809E-05 0.587 +9 -3.2471098141E+00 1.587E-05 0.584 +10 -3.2471098132E+00 8.085E-06 0.578 +11 -3.2471098138E+00 3.214E-06 0.634 +12 -3.2471098130E+00 1.431E-06 0.566 +13 -3.2471098140E+00 9.204E-07 0.546 +14 -3.2471098146E+00 3.368E-07 0.556 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -237,11 +238,11 @@ Self and correction energy : -1.8563827422E+02 (Ha) Fermi level : 1.2811222272E-01 (Ha) RMS force : 1.7339445289E-02 (Ha/Bohr) Maximum force : 2.3575855643E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.079 (sec) Pressure : 1.2838092710E+01 (GPa) Maximum stress : 1.5246674814E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 8.404 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 8.915 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -255,17 +256,17 @@ Mesh spacing : 0.34848 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473495674E+00 2.828E-03 0.576 -2 -3.2473501186E+00 1.978E-03 0.566 -3 -3.2473501759E+00 4.373E-04 0.564 -4 -3.2473501908E+00 6.618E-05 0.553 -5 -3.2473501923E+00 3.971E-05 0.543 -6 -3.2473501929E+00 2.134E-05 0.544 -7 -3.2473501934E+00 5.495E-06 0.568 -8 -3.2473501928E+00 3.274E-06 0.530 -9 -3.2473501932E+00 1.173E-06 0.552 -10 -3.2473501930E+00 5.499E-07 0.537 -11 -3.2473501939E+00 3.323E-07 0.502 +1 -3.2473495674E+00 2.828E-03 0.622 +2 -3.2473501186E+00 1.978E-03 0.599 +3 -3.2473501759E+00 4.373E-04 0.597 +4 -3.2473501908E+00 6.618E-05 0.589 +5 -3.2473501923E+00 3.971E-05 0.581 +6 -3.2473501929E+00 2.134E-05 0.582 +7 -3.2473501934E+00 5.495E-06 0.578 +8 -3.2473501928E+00 3.274E-06 0.561 +9 -3.2473501932E+00 1.173E-06 0.561 +10 -3.2473501930E+00 5.499E-07 0.550 +11 -3.2473501939E+00 3.323E-07 0.533 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -279,11 +280,11 @@ Self and correction energy : -1.8563830884E+02 (Ha) Fermi level : 1.2689769342E-01 (Ha) RMS force : 1.7210065387E-02 (Ha/Bohr) Maximum force : 2.5697552511E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) +Time for force calculation : 0.078 (sec) Pressure : 1.2374278160E+01 (GPa) Maximum stress : 1.4756595546E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 6.448 (sec) +Time for stress calculation : 0.169 (sec) +MD step time : 6.800 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -297,18 +298,18 @@ Mesh spacing : 0.349072 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476141247E+00 5.217E-03 0.582 -2 -3.2476149180E+00 3.673E-03 0.566 -3 -3.2476150540E+00 6.027E-04 0.572 -4 -3.2476150870E+00 1.216E-04 0.560 -5 -3.2476150907E+00 5.685E-05 0.559 -6 -3.2476150915E+00 3.347E-05 0.542 -7 -3.2476150914E+00 8.461E-06 0.545 -8 -3.2476150914E+00 3.997E-06 0.534 -9 -3.2476150921E+00 2.104E-06 0.523 -10 -3.2476150919E+00 8.682E-07 0.516 -11 -3.2476150912E+00 5.416E-07 0.508 -12 -3.2476150914E+00 1.576E-07 0.513 +1 -3.2476141247E+00 5.217E-03 0.618 +2 -3.2476149180E+00 3.673E-03 0.600 +3 -3.2476150540E+00 6.027E-04 0.613 +4 -3.2476150870E+00 1.216E-04 0.590 +5 -3.2476150907E+00 5.685E-05 0.582 +6 -3.2476150915E+00 3.347E-05 0.579 +7 -3.2476150914E+00 8.461E-06 0.599 +8 -3.2476150914E+00 3.997E-06 0.573 +9 -3.2476150921E+00 2.104E-06 0.575 +10 -3.2476150919E+00 8.682E-07 0.555 +11 -3.2476150912E+00 5.416E-07 0.545 +12 -3.2476150914E+00 1.576E-07 0.540 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -322,11 +323,11 @@ Self and correction energy : -1.8563834816E+02 (Ha) Fermi level : 1.2551037945E-01 (Ha) RMS force : 1.7063774989E-02 (Ha/Bohr) Maximum force : 2.7757003729E-02 (Ha/Bohr) -Time for force calculation : 0.076 (sec) +Time for force calculation : 0.122 (sec) Pressure : 1.1850442339E+01 (GPa) Maximum stress : 1.4201703816E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 6.934 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 7.459 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -340,18 +341,18 @@ Mesh spacing : 0.349641 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478537320E+00 5.722E-03 0.606 -2 -3.2478545171E+00 4.043E-03 0.572 -3 -3.2478546803E+00 4.567E-04 0.603 -4 -3.2478547094E+00 1.056E-04 0.558 -5 -3.2478547111E+00 5.793E-05 0.543 -6 -3.2478547125E+00 3.544E-05 0.542 -7 -3.2478547127E+00 8.446E-06 0.563 -8 -3.2478547117E+00 4.088E-06 0.533 -9 -3.2478547128E+00 2.190E-06 0.534 -10 -3.2478547130E+00 1.004E-06 0.521 -11 -3.2478547122E+00 5.364E-07 0.513 -12 -3.2478547132E+00 2.841E-07 0.502 +1 -3.2478537320E+00 5.722E-03 0.617 +2 -3.2478545171E+00 4.043E-03 0.606 +3 -3.2478546803E+00 4.567E-04 0.602 +4 -3.2478547094E+00 1.056E-04 0.597 +5 -3.2478547111E+00 5.793E-05 0.582 +6 -3.2478547125E+00 3.544E-05 0.574 +7 -3.2478547127E+00 8.446E-06 0.578 +8 -3.2478547117E+00 4.088E-06 0.569 +9 -3.2478547128E+00 2.190E-06 0.562 +10 -3.2478547130E+00 1.004E-06 0.548 +11 -3.2478547122E+00 5.364E-07 0.553 +12 -3.2478547132E+00 2.841E-07 0.533 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -365,11 +366,11 @@ Self and correction energy : -1.8563838539E+02 (Ha) Fermi level : 1.2419031597E-01 (Ha) RMS force : 1.6947557167E-02 (Ha/Bohr) Maximum force : 2.9809804979E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) +Time for force calculation : 0.081 (sec) Pressure : 1.1358744303E+01 (GPa) Maximum stress : 1.3679175632E+01 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 7.002 (sec) +Time for stress calculation : 0.168 (sec) +MD step time : 7.371 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -383,18 +384,18 @@ Mesh spacing : 0.350088 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480271415E+00 5.697E-03 0.580 -2 -3.2480281316E+00 3.958E-03 0.572 -3 -3.2480282921E+00 9.252E-04 0.572 -4 -3.2480283200E+00 1.128E-04 0.556 -5 -3.2480283221E+00 5.284E-05 0.556 -6 -3.2480283230E+00 2.641E-05 0.588 -7 -3.2480283238E+00 9.119E-06 0.539 -8 -3.2480283227E+00 4.503E-06 0.532 -9 -3.2480283235E+00 1.661E-06 0.549 -10 -3.2480283233E+00 8.343E-07 0.519 -11 -3.2480283236E+00 5.109E-07 0.503 -12 -3.2480283228E+00 3.060E-07 0.510 +1 -3.2480271415E+00 5.697E-03 0.622 +2 -3.2480281316E+00 3.958E-03 0.609 +3 -3.2480282921E+00 9.252E-04 0.606 +4 -3.2480283200E+00 1.128E-04 0.593 +5 -3.2480283221E+00 5.284E-05 0.603 +6 -3.2480283230E+00 2.641E-05 0.575 +7 -3.2480283238E+00 9.119E-06 0.574 +8 -3.2480283227E+00 4.503E-06 0.568 +9 -3.2480283235E+00 1.661E-06 0.558 +10 -3.2480283233E+00 8.343E-07 0.550 +11 -3.2480283236E+00 5.109E-07 0.538 +12 -3.2480283228E+00 3.060E-07 0.543 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -408,11 +409,11 @@ Self and correction energy : -1.8563841408E+02 (Ha) Fermi level : 1.2316102971E-01 (Ha) RMS force : 1.6905110764E-02 (Ha/Bohr) Maximum force : 3.1928973316E-02 (Ha/Bohr) -Time for force calculation : 0.076 (sec) +Time for force calculation : 0.078 (sec) Pressure : 1.0981054644E+01 (GPa) Maximum stress : 1.3275393913E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 6.986 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 7.387 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -426,17 +427,17 @@ Mesh spacing : 0.350339 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481078192E+00 5.164E-03 0.580 -2 -3.2481084252E+00 3.665E-03 0.570 -3 -3.2481085586E+00 3.538E-04 0.573 -4 -3.2481085860E+00 1.013E-04 0.555 -5 -3.2481085878E+00 5.685E-05 0.545 -6 -3.2481085890E+00 3.389E-05 0.542 -7 -3.2481085892E+00 7.785E-06 0.540 -8 -3.2481085889E+00 3.441E-06 0.527 -9 -3.2481085897E+00 2.138E-06 0.521 -10 -3.2481085897E+00 9.370E-07 0.519 -11 -3.2481085883E+00 4.283E-07 0.512 +1 -3.2481078192E+00 5.164E-03 0.619 +2 -3.2481084252E+00 3.665E-03 0.611 +3 -3.2481085586E+00 3.538E-04 0.606 +4 -3.2481085860E+00 1.013E-04 0.588 +5 -3.2481085878E+00 5.685E-05 0.578 +6 -3.2481085890E+00 3.389E-05 0.575 +7 -3.2481085892E+00 7.785E-06 0.583 +8 -3.2481085889E+00 3.441E-06 0.565 +9 -3.2481085897E+00 2.138E-06 0.557 +10 -3.2481085897E+00 9.370E-07 0.551 +11 -3.2481085883E+00 4.283E-07 0.549 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -450,11 +451,11 @@ Self and correction energy : -1.8563842922E+02 (Ha) Fermi level : 1.2259320915E-01 (Ha) RMS force : 1.6970213808E-02 (Ha/Bohr) Maximum force : 3.4188479379E-02 (Ha/Bohr) -Time for force calculation : 0.076 (sec) +Time for force calculation : 0.079 (sec) Pressure : 1.0777251432E+01 (GPa) Maximum stress : 1.3053549295E+01 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 6.394 (sec) +Time for stress calculation : 0.167 (sec) +MD step time : 6.828 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -468,17 +469,17 @@ Mesh spacing : 0.350352 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480812074E+00 4.384E-03 0.584 -2 -3.2480818072E+00 3.084E-03 0.565 -3 -3.2480818955E+00 6.513E-04 0.601 -4 -3.2480819153E+00 7.095E-05 0.553 -5 -3.2480819170E+00 4.289E-05 0.553 -6 -3.2480819178E+00 2.283E-05 0.543 -7 -3.2480819179E+00 5.913E-06 0.544 -8 -3.2480819177E+00 2.970E-06 0.531 -9 -3.2480819181E+00 1.297E-06 0.528 -10 -3.2480819176E+00 7.172E-07 0.515 -11 -3.2480819177E+00 3.885E-07 0.510 +1 -3.2480812074E+00 4.384E-03 0.617 +2 -3.2480818072E+00 3.084E-03 0.605 +3 -3.2480818955E+00 6.513E-04 0.604 +4 -3.2480819153E+00 7.095E-05 0.589 +5 -3.2480819170E+00 4.289E-05 0.581 +6 -3.2480819178E+00 2.283E-05 0.586 +7 -3.2480819179E+00 5.913E-06 0.580 +8 -3.2480819177E+00 2.970E-06 0.568 +9 -3.2480819181E+00 1.297E-06 0.552 +10 -3.2480819176E+00 7.172E-07 0.554 +11 -3.2480819177E+00 3.885E-07 0.537 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -492,11 +493,11 @@ Self and correction energy : -1.8563842797E+02 (Ha) Fermi level : 1.2257930293E-01 (Ha) RMS force : 1.7162573891E-02 (Ha/Bohr) Maximum force : 3.6649435254E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.078 (sec) Pressure : 1.0778782434E+01 (GPa) Maximum stress : 1.3046785450E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 6.468 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 6.813 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -510,17 +511,17 @@ Mesh spacing : 0.350127 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479471437E+00 3.653E-03 0.583 -2 -3.2479476014E+00 2.599E-03 0.564 -3 -3.2479476670E+00 2.859E-04 0.567 -4 -3.2479476863E+00 7.555E-05 0.555 -5 -3.2479476876E+00 4.436E-05 0.584 -6 -3.2479476882E+00 2.415E-05 0.542 -7 -3.2479476884E+00 5.119E-06 0.567 -8 -3.2479476885E+00 2.836E-06 0.529 -9 -3.2479476884E+00 1.427E-06 0.552 -10 -3.2479476883E+00 6.581E-07 0.513 -11 -3.2479476886E+00 3.164E-07 0.509 +1 -3.2479471437E+00 3.653E-03 0.620 +2 -3.2479476014E+00 2.599E-03 0.598 +3 -3.2479476670E+00 2.859E-04 0.602 +4 -3.2479476863E+00 7.555E-05 0.587 +5 -3.2479476876E+00 4.436E-05 0.588 +6 -3.2479476882E+00 2.415E-05 0.600 +7 -3.2479476884E+00 5.119E-06 0.571 +8 -3.2479476885E+00 2.836E-06 0.560 +9 -3.2479476884E+00 1.427E-06 0.568 +10 -3.2479476883E+00 6.581E-07 0.545 +11 -3.2479476886E+00 3.164E-07 0.549 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -534,15 +535,15 @@ Self and correction energy : -1.8563841018E+02 (Ha) Fermi level : 1.2312051114E-01 (Ha) RMS force : 1.7485670386E-02 (Ha/Bohr) Maximum force : 3.9346909828E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.091 (sec) Pressure : 1.0986047070E+01 (GPa) Maximum stress : 1.3255400475E+01 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 6.476 (sec) +Time for stress calculation : 0.171 (sec) +MD step time : 6.848 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 76.917 sec +Total walltime : 81.720 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd index d8248a7a..45f059d2 100644 --- a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd +++ b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd @@ -28,7 +28,8 @@ :MDSTEP: 1 -:MDTM: 15.27 +:MDTM: 15.25 +:TWIST: 0 :TEL: 1000 :TIO: 1000 :TEN: -3.2422551573E+00 @@ -166,7 +167,8 @@ Si - Si: 7.2243685620E+00 Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 8.99 +:MDTM: 9.29 +:TWIST: 0 :TEL: 1000 :TIO: 999.872165584995 :TEN: -3.2423136211E+00 @@ -304,7 +306,8 @@ Si - Si: 7.2160911939E+00 Al - Al: 7.2199560030E+00 Si - Al: 4.2566467306E+00 :MDSTEP: 3 -:MDTM: 9.14 +:MDTM: 9.36 +:TWIST: 0 :TEL: 1000 :TIO: 997.250530334759 :TEN: -3.2424973463E+00 @@ -442,7 +445,8 @@ Si - Si: 7.2148988424E+00 Al - Al: 7.2226200719E+00 Si - Al: 4.2441603816E+00 :MDSTEP: 4 -:MDTM: 6.86 +:MDTM: 7.09 +:TWIST: 0 :TEL: 1000 :TIO: 993.172647046568 :TEN: -3.2427631843E+00 @@ -580,7 +584,8 @@ Si - Si: 7.2189405133E+00 Al - Al: 7.2305090959E+00 Si - Al: 4.2339218632E+00 :MDSTEP: 5 -:MDTM: 6.91 +:MDTM: 7.07 +:TWIST: 0 :TEL: 1000 :TIO: 988.194208670014 :TEN: -3.2430572351E+00 @@ -718,7 +723,8 @@ Si - Si: 7.2254855303E+00 Al - Al: 7.2408916102E+00 Si - Al: 4.2248804893E+00 :MDSTEP: 6 -:MDTM: 6.94 +:MDTM: 7.55 +:TWIST: 0 :TEL: 1000 :TIO: 983.053330433225 :TEN: -3.2433251381E+00 @@ -857,6 +863,7 @@ Al - Al: 7.2403940225E+00 Si - Al: 4.2158262478E+00 :MDSTEP: 7 :MDTM: 7.22 +:TWIST: 0 :TEL: 1000 :TIO: 978.594283529475 :TEN: -3.2435222569E+00 @@ -994,9 +1001,10 @@ Si - Si: 7.2310527327E+00 Al - Al: 7.2293104188E+00 Si - Al: 4.2056016191E+00 :MDSTEP: 8 -:MDTM: 6.91 +:MDTM: 7.28 +:TWIST: 0 :TEL: 1000 -:TIO: 975.628610291213 +:TIO: 975.628610291212 :TEN: -3.2436182509E+00 :KEN: 4.5057132819E-03 :KENIG: 4.6344479471E-03 @@ -1079,42 +1087,42 @@ Si - Al: 4.2056016191E+00 1.7343460715E-04 2.5541177141E-04 7.2291100862E-05 -1.0543922958E-04 1.9287086732E-05 9.5171238766E-05 :F: - -9.7787162391E-03 -7.6146128375E-03 -1.7872950666E-02 - -9.3245892791E-03 -6.4685959302E-03 -1.7565258240E-02 - -1.3301736462E-02 -8.1675029309E-03 -1.6116250411E-02 - -7.2113840854E-03 -5.1262458681E-03 -1.1840308570E-02 - -1.3075273669E-02 -8.2891939801E-03 -1.6128883575E-02 - -8.9587621100E-03 -1.2050447751E-02 -1.8634959278E-02 - 3.3046803655E-03 6.4929328139E-04 -1.4850161292E-02 - -1.1287175158E-02 -1.0054384188E-02 -2.3165698629E-02 - -1.4930152466E-02 -7.8534281547E-03 -1.6336789195E-02 - 3.1755081972E-03 -8.2017411507E-03 -2.3217014749E-03 - -3.8599381929E-03 -9.6408743465E-03 -5.5887187223E-03 - -2.9060188463E-03 -7.2925949706E-03 -1.0886757469E-02 - -8.7511846651E-03 -1.1208186828E-02 -1.4446275041E-02 - -1.4258585779E-02 -1.9968713304E-02 -1.5203506590E-02 - 3.1762577489E-03 -6.4745962345E-03 -2.9674021036E-03 - -1.5662624275E-04 -5.3279098157E-03 -6.6484982960E-03 - 1.4857054928E-03 -1.1464699636E-02 -1.0994893183E-02 - -5.3297280160E-04 -9.3874971224E-03 -5.0354056126E-03 - 2.4207932593E-03 1.1543954234E-02 9.2788760758E-03 - 5.5384124039E-03 1.4163901346E-02 1.0460706988E-02 - 4.3586848493E-03 1.2817503698E-02 1.5785784334E-02 - 5.6252521281E-03 1.0947250790E-02 1.1454836075E-02 - 4.5451878672E-03 1.2796755392E-02 1.2855013126E-02 - 4.5127504300E-03 1.2417857118E-02 9.5249148015E-03 - -2.5434025373E-03 4.6335428883E-03 6.9707157166E-03 - 8.5427092748E-03 1.5807205287E-02 1.1314382306E-02 - -6.1121145511E-04 8.6512446680E-03 1.3637356654E-02 - 5.8468024432E-03 4.2910487303E-03 8.4567843611E-03 - 5.1838297543E-03 3.2162389028E-03 1.4761710915E-02 - 9.4711556961E-03 5.6684483219E-03 1.5694735820E-02 - 1.2905066114E-02 1.1660269626E-02 1.2358445321E-02 + -9.7787162387E-03 -7.6146128379E-03 -1.7872950666E-02 + -9.3245892787E-03 -6.4685959308E-03 -1.7565258239E-02 + -1.3301736462E-02 -8.1675029308E-03 -1.6116250410E-02 + -7.2113840850E-03 -5.1262458681E-03 -1.1840308571E-02 + -1.3075273668E-02 -8.2891939800E-03 -1.6128883575E-02 + -8.9587621103E-03 -1.2050447751E-02 -1.8634959277E-02 + 3.3046803662E-03 6.4929328201E-04 -1.4850161292E-02 + -1.1287175158E-02 -1.0054384188E-02 -2.3165698628E-02 + -1.4930152467E-02 -7.8534281557E-03 -1.6336789195E-02 + 3.1755081973E-03 -8.2017411505E-03 -2.3217014755E-03 + -3.8599381929E-03 -9.6408743465E-03 -5.5887187231E-03 + -2.9060188470E-03 -7.2925949703E-03 -1.0886757470E-02 + -8.7511846650E-03 -1.1208186828E-02 -1.4446275041E-02 + -1.4258585780E-02 -1.9968713304E-02 -1.5203506590E-02 + 3.1762577486E-03 -6.4745962349E-03 -2.9674021036E-03 + -1.5662624285E-04 -5.3279098150E-03 -6.6484982967E-03 + 1.4857054924E-03 -1.1464699636E-02 -1.0994893182E-02 + -5.3297280177E-04 -9.3874971227E-03 -5.0354056117E-03 + 2.4207932598E-03 1.1543954234E-02 9.2788760757E-03 + 5.5384124041E-03 1.4163901346E-02 1.0460706989E-02 + 4.3586848491E-03 1.2817503698E-02 1.5785784335E-02 + 5.6252521287E-03 1.0947250791E-02 1.1454836075E-02 + 4.5451878669E-03 1.2796755392E-02 1.2855013126E-02 + 4.5127504296E-03 1.2417857117E-02 9.5249148012E-03 + -2.5434025366E-03 4.6335428888E-03 6.9707157164E-03 + 8.5427092742E-03 1.5807205286E-02 1.1314382306E-02 + -6.1121145486E-04 8.6512446682E-03 1.3637356654E-02 + 5.8468024433E-03 4.2910487305E-03 8.4567843606E-03 + 5.1838297539E-03 3.2162389028E-03 1.4761710915E-02 + 9.4711556962E-03 5.6684483220E-03 1.5694735820E-02 + 1.2905066114E-02 1.1660269626E-02 1.2358445320E-02 1.5761176033E-02 1.5550740268E-02 2.7216252578E-02 - 4.2345797820E-03 1.1889808578E-03 7.4149456737E-03 - 4.7433391118E-03 3.0887837698E-03 1.0250321211E-02 - 8.8473181648E-03 2.9457449988E-03 1.3869361027E-02 - 7.8085208733E-03 2.5524608706E-03 1.5299275362E-02 + 4.2345797822E-03 1.1889808578E-03 7.4149456742E-03 + 4.7433391117E-03 3.0887837704E-03 1.0250321211E-02 + 8.8473181650E-03 2.9457449987E-03 1.3869361028E-02 + 7.8085208728E-03 2.5524608706E-03 1.5299275361E-02 :LATVEC_SCALE: 3.0960000000E+01 3.1341185869E+01 2.0894123912E+01 :STRIO: -6.4591841210E-01 5.4079952523E-02 -8.7563342160E-02 @@ -1132,9 +1140,10 @@ Si - Si: 7.2203888945E+00 Al - Al: 7.2182974898E+00 Si - Al: 4.1933033748E+00 :MDSTEP: 9 -:MDTM: 6.90 +:MDTM: 7.22 +:TWIST: 0 :TEL: 1000 -:TIO: 974.759149434217 +:TIO: 974.759149434127 :TEN: -3.2435974334E+00 :KEN: 4.5016978796E-03 :KENIG: 4.6303178190E-03 @@ -1181,10 +1190,10 @@ Si - Al: 4.1933033748E+00 1.8073094697E+01 2.3371535970E+01 1.8247598825E+01 :V: -2.6941438140E-05 4.8733574344E-04 2.6932670825E-04 - 4.0487274877E-06 -9.6952939204E-05 3.2401440529E-04 + 4.0487274879E-06 -9.6952939204E-05 3.2401440529E-04 4.1907798208E-04 -3.0504964962E-04 -2.4637961951E-04 -2.4836981355E-04 -8.0400103329E-05 -3.3854872780E-04 - 1.7092882309E-04 2.9086742282E-04 -5.6388413366E-05 + 1.7092882310E-04 2.9086742282E-04 -5.6388413365E-05 -1.4191022684E-04 2.6093442834E-04 -7.7739932599E-05 -5.5592182788E-04 -3.9086930109E-04 1.5272246048E-04 5.3000297205E-06 9.7326510554E-05 2.2944077761E-04 @@ -1197,11 +1206,11 @@ Si - Al: 4.1933033748E+00 -4.8186280135E-04 4.0270266705E-04 -2.1463352903E-04 4.0125651968E-05 -5.7398543319E-04 -5.4795343963E-05 -2.2243337793E-04 4.1239178747E-04 -3.9192706390E-05 - -1.0131459477E-04 8.1980264564E-06 -3.0975250749E-04 + -1.0131459477E-04 8.1980264563E-06 -3.0975250749E-04 1.3243603174E-04 1.4553576437E-04 1.5959549739E-04 -1.2836446934E-04 4.3158519243E-05 -3.6564879411E-05 2.0706998427E-04 -2.7382758907E-04 -4.7273078372E-04 - -1.1648960240E-04 -6.4354963839E-05 -1.7687830723E-04 + -1.1648960239E-04 -6.4354963839E-05 -1.7687830723E-04 -4.7117172751E-05 -1.1220427372E-04 1.8584927136E-04 -2.5333084161E-04 8.3605351982E-05 -8.8057836688E-05 1.6757775139E-04 2.4820304402E-04 1.6254449520E-04 @@ -1210,69 +1219,70 @@ Si - Al: 4.1933033748E+00 3.9760964309E-05 -2.0944916659E-04 3.4252922643E-04 2.9711139993E-04 -1.1974005959E-04 1.0095227580E-04 -1.6402024588E-04 1.7288717671E-04 2.3302127690E-04 - -4.0271397774E-05 4.2390898637E-06 1.2818193735E-04 + -4.0271397774E-05 4.2390898639E-06 1.2818193735E-04 -5.6188603710E-05 -3.5955671731E-04 -4.6544579279E-04 1.5604556650E-04 3.0656961420E-04 3.9515671730E-04 - 2.4268713269E-04 6.7456235807E-06 1.3482863994E-04 + 2.4268713269E-04 6.7456235809E-06 1.3482863994E-04 1.7688012872E-04 2.5709111387E-04 7.7155093123E-05 -1.0309420464E-04 2.0198342966E-05 1.0057823437E-04 :F: - -9.8527559717E-03 -7.8532721678E-03 -1.8155368658E-02 - -9.2937663876E-03 -6.5034163170E-03 -1.7837157609E-02 - -1.3832520037E-02 -8.4433698418E-03 -1.6186263997E-02 - -6.8837519839E-03 -5.0232641161E-03 -1.1308891167E-02 - -1.3562877267E-02 -8.5999740907E-03 -1.6217765004E-02 - -8.8874009697E-03 -1.2851528576E-02 -1.9018658050E-02 - 4.9754058239E-03 1.7101189256E-03 -1.4815312868E-02 - -1.1672241166E-02 -1.0526154560E-02 -2.4120151202E-02 - -1.5780088554E-02 -7.9522333447E-03 -1.6290861134E-02 - 4.0261320404E-03 -7.9625053968E-03 -1.3588226031E-03 - -3.9854932598E-03 -9.4968461377E-03 -5.0958927616E-03 - -2.8571759991E-03 -6.8002773850E-03 -1.1142949129E-02 - -9.5153925258E-03 -1.1326797334E-02 -1.5163445028E-02 - -1.5940267089E-02 -2.1385370462E-02 -1.6215441624E-02 - 4.0178181934E-03 -5.9901466619E-03 -2.1494297352E-03 - 5.8795829956E-05 -4.4881750891E-03 -6.1976720740E-03 - 1.9584968235E-03 -1.1439007865E-02 -1.1071087462E-02 - -2.9159486877E-04 -9.0830345892E-03 -4.3225758108E-03 - 2.2436290045E-03 1.1709481537E-02 9.2274984706E-03 - 5.8182525611E-03 1.4657045897E-02 1.0579432419E-02 - 4.5247216181E-03 1.3129427747E-02 1.6576331344E-02 - 5.9846082676E-03 1.0925759102E-02 1.1583741180E-02 - 4.7805962485E-03 1.2987946996E-02 1.3191717308E-02 - 4.7544084739E-03 1.2562795461E-02 9.3427225191E-03 - -3.3009590175E-03 3.8581906247E-03 6.6995567676E-03 - 9.2575788352E-03 1.6544425111E-02 1.1592939348E-02 - -1.2572514366E-03 8.2973357079E-03 1.4241383054E-02 - 5.4216306620E-03 4.0843656132E-03 7.5373513847E-03 - 4.6307742038E-03 2.7930345804E-03 1.4748016798E-02 - 9.5436149253E-03 5.6071971488E-03 1.5751694848E-02 - 1.3532467688E-02 1.2294265701E-02 1.1854919624E-02 - 1.6985024787E-02 1.6833841712E-02 2.8895572593E-02 - 3.7281972587E-03 4.6733786020E-04 6.2479566615E-03 - 4.2118833276E-03 2.7154867004E-03 9.6197030471E-03 - 8.8177702394E-03 2.4904138762E-03 1.3686863841E-02 - 7.6417297223E-03 2.0569036318E-03 1.5290344708E-02 + -9.8527559721E-03 -7.8532721675E-03 -1.8155368659E-02 + -9.2937663885E-03 -6.5034163172E-03 -1.7837157608E-02 + -1.3832520037E-02 -8.4433698405E-03 -1.6186263997E-02 + -6.8837519836E-03 -5.0232641164E-03 -1.1308891168E-02 + -1.3562877267E-02 -8.5999740900E-03 -1.6217765004E-02 + -8.8874009699E-03 -1.2851528577E-02 -1.9018658051E-02 + 4.9754058241E-03 1.7101189271E-03 -1.4815312869E-02 + -1.1672241167E-02 -1.0526154561E-02 -2.4120151201E-02 + -1.5780088554E-02 -7.9522333451E-03 -1.6290861134E-02 + 4.0261320407E-03 -7.9625053967E-03 -1.3588226030E-03 + -3.9854932606E-03 -9.4968461380E-03 -5.0958927601E-03 + -2.8571759995E-03 -6.8002773854E-03 -1.1142949129E-02 + -9.5153925243E-03 -1.1326797334E-02 -1.5163445028E-02 + -1.5940267089E-02 -2.1385370463E-02 -1.6215441624E-02 + 4.0178181935E-03 -5.9901466627E-03 -2.1494297350E-03 + 5.8795830605E-05 -4.4881750886E-03 -6.1976720749E-03 + 1.9584968235E-03 -1.1439007866E-02 -1.1071087462E-02 + -2.9159486878E-04 -9.0830345903E-03 -4.3225758109E-03 + 2.2436290043E-03 1.1709481537E-02 9.2274984705E-03 + 5.8182525605E-03 1.4657045897E-02 1.0579432420E-02 + 4.5247216181E-03 1.3129427748E-02 1.6576331344E-02 + 5.9846082682E-03 1.0925759103E-02 1.1583741179E-02 + 4.7805962483E-03 1.2987946995E-02 1.3191717308E-02 + 4.7544084746E-03 1.2562795461E-02 9.3427225192E-03 + -3.3009590177E-03 3.8581906254E-03 6.6995567676E-03 + 9.2575788352E-03 1.6544425111E-02 1.1592939349E-02 + -1.2572514368E-03 8.2973357087E-03 1.4241383054E-02 + 5.4216306626E-03 4.0843656135E-03 7.5373513851E-03 + 4.6307742031E-03 2.7930345805E-03 1.4748016799E-02 + 9.5436149257E-03 5.6071971495E-03 1.5751694848E-02 + 1.3532467688E-02 1.2294265702E-02 1.1854919624E-02 + 1.6985024787E-02 1.6833841712E-02 2.8895572594E-02 + 3.7281972591E-03 4.6733785965E-04 6.2479566608E-03 + 4.2118833283E-03 2.7154867010E-03 9.6197030473E-03 + 8.8177702384E-03 2.4904138758E-03 1.3686863842E-02 + 7.6417297227E-03 2.0569036327E-03 1.5290344709E-02 :LATVEC_SCALE: 3.0960000000E+01 3.1343189318E+01 2.0895459546E+01 :STRIO: -6.4362611883E-01 5.6881159946E-02 -8.6792880117E-02 5.6881159946E-02 -6.4208421505E-01 -1.2014779529E-01 -8.6792880117E-02 -1.2014779529E-01 -5.8934861741E-01 :STRESS: - -1.2516670424E+01 -5.3193602108E+00 -3.2223348892E+00 - -5.3193602108E+00 -6.4722289456E+00 -4.0774230843E+00 - -3.2223348892E+00 -4.0774230843E+00 -1.3346476038E+01 + -1.2516670425E+01 -5.3193602108E+00 -3.2223348892E+00 + -5.3193602108E+00 -6.4722289461E+00 -4.0774230842E+00 + -3.2223348892E+00 -4.0774230842E+00 -1.3346476039E+01 :PRESIO: 6.2501965043E-01 -:PRES: 1.0778458469E+01 +:PRES: 1.0778458470E+01 :PRESIG: 6.4497611421E-01 :MIND: Si - Si: 7.2096772615E+00 Al - Al: 7.2073556404E+00 Si - Al: 4.1784395383E+00 :MDSTEP: 10 -:MDTM: 7.02 +:MDTM: 7.16 +:TWIST: 0 :TEL: 1000 -:TIO: 976.225908828663 +:TIO: 976.225908827956 :TEN: -3.2434579237E+00 :KEN: 4.5084717659E-03 :KENIG: 4.6372852449E-03 @@ -1296,7 +1306,7 @@ Si - Al: 4.1784395383E+00 5.3315035861E+00 5.3196071646E+00 1.0543205095E+01 1.0514750263E+01 1.0518993451E+01 1.0498535123E+01 1.5524217008E+01 1.5704484909E+01 1.0474081261E+01 - 5.2820748514E+00 1.0467671740E+01 1.5727647481E+01 + 5.2820748515E+00 1.0467671740E+01 1.5727647481E+01 1.0401985115E+01 1.5774736316E+01 1.5730440401E+01 1.5581321805E+01 2.0875253122E+01 1.5689447373E+01 2.6139183631E+00 2.6145705589E+00 2.6319862078E+00 @@ -1310,7 +1320,7 @@ Si - Al: 4.1784395383E+00 1.2944430885E+01 2.3327790883E+01 1.3004347499E+01 7.7663512225E+00 2.5628117822E+00 7.8257765318E+00 1.2964093823E+01 7.7355907229E+00 7.7890654520E+00 - 1.8055979226E+01 1.2940123841E+01 7.8086505790E+00 + 1.8055979226E+01 1.2940123841E+01 7.8086505791E+00 7.7535694371E+00 7.8073895076E+00 1.3006976553E+01 1.2910338696E+01 1.2912118979E+01 1.2916831890E+01 1.8104237693E+01 1.8174070658E+01 1.3047341386E+01 @@ -1319,27 +1329,27 @@ Si - Al: 4.1784395383E+00 1.8065224343E+01 2.3360606557E+01 1.8231877158E+01 :V: -3.0245341179E-05 4.8686830028E-04 2.6459655106E-04 - 1.0576859914E-06 -9.9470738006E-05 3.1962005181E-04 - 4.1638456085E-04 -3.0908124440E-04 -2.5266773760E-04 + 1.0576859912E-06 -9.9470738006E-05 3.1962005181E-04 + 4.1638456085E-04 -3.0908124439E-04 -2.5266773760E-04 -2.5165529621E-04 -8.2368330671E-05 -3.4365046010E-04 1.6726632352E-04 2.8932192587E-04 -6.1877945033E-05 -1.4539107274E-04 2.5788533279E-04 -8.4226970881E-05 -5.5667788177E-04 -3.9197966757E-04 1.4857705950E-04 - 1.5444322160E-06 9.4333639095E-05 2.2261010203E-04 - 2.8186059516E-04 -3.2350664422E-04 6.2681086162E-05 - -3.0891140276E-04 -1.7178857378E-05 -4.3805268216E-04 - 4.5540238995E-06 1.2653613009E-05 -2.2745471445E-04 + 1.5444322158E-06 9.4333639095E-05 2.2261010203E-04 + 2.8186059515E-04 -3.2350664422E-04 6.2681086162E-05 + -3.0891140276E-04 -1.7178857377E-05 -4.3805268216E-04 + 4.5540238993E-06 1.2653613009E-05 -2.2745471445E-04 6.0070541638E-05 -3.2781075885E-04 2.8090962830E-04 3.6487355643E-04 -3.5820392271E-05 2.3679279858E-04 - 5.2067190127E-04 2.2505260097E-04 -6.4588054330E-05 + 5.2067190126E-04 2.2505260097E-04 -6.4588054330E-05 -4.8261354896E-04 4.0247801576E-04 -2.1624295675E-04 4.0315496308E-05 -5.7788162651E-04 -5.7034714413E-05 -2.2274632442E-04 4.1044465360E-04 -4.2943121224E-05 - -1.0184027148E-04 5.2928595799E-06 -3.1247027225E-04 + -1.0184027148E-04 5.2928595795E-06 -3.1247027225E-04 1.3375575424E-04 1.5010059468E-04 1.6338392126E-04 - -1.2695055840E-04 4.8280661806E-05 -3.3155991305E-05 + -1.2695055840E-04 4.8280661806E-05 -3.3155991304E-05 2.0947599144E-04 -2.7056954276E-04 -4.6915808816E-04 - -1.1496909029E-04 -6.0947688377E-05 -1.7372834310E-04 + -1.1496909029E-04 -6.0947688376E-05 -1.7372834310E-04 -4.5707015189E-05 -1.0830587449E-04 1.9108512599E-04 -2.5280734864E-04 8.8194055931E-05 -8.5284837876E-05 1.6717892462E-04 2.5055957731E-04 1.6549372987E-04 @@ -1348,60 +1358,60 @@ Si - Al: 4.1784395383E+00 4.1756942302E-05 -2.0896463003E-04 3.4652692626E-04 2.9993644127E-04 -1.1930872590E-04 1.0635109439E-04 -1.6150292822E-04 1.7551238939E-04 2.3932047717E-04 - -3.5883317832E-05 8.3994595645E-06 1.3272189596E-04 + -3.5883317831E-05 8.3994595647E-06 1.3272189596E-04 -5.0705007619E-05 -3.5541548218E-04 -4.5769134624E-04 1.5796599125E-04 3.0803212626E-04 3.9894401211E-04 - 2.4513935521E-04 7.6892720832E-06 1.3864377858E-04 + 2.4513935521E-04 7.6892720836E-06 1.3864377858E-04 1.8060408207E-04 2.5902463629E-04 8.2095072577E-05 - -1.0095833276E-04 2.0977361698E-05 1.0615818799E-04 + -1.0095833276E-04 2.0977361699E-05 1.0615818799E-04 :F: - -1.0124991717E-02 -8.3106357568E-03 -1.8173290085E-02 - -9.4819670266E-03 -6.7110426528E-03 -1.7836486899E-02 - -1.4605245420E-02 -8.8811137276E-03 -1.6023441369E-02 - -6.7645348651E-03 -5.0908626015E-03 -1.0491207120E-02 - -1.4267288048E-02 -9.0596170578E-03 -1.6064666822E-02 - -8.9791261451E-03 -1.3874945111E-02 -1.9158064857E-02 - 6.4864464301E-03 2.5835168136E-03 -1.4525377051E-02 - -1.2285150193E-02 -1.1206096816E-02 -2.4856656354E-02 - -1.6897941126E-02 -8.1994789231E-03 -1.5966358189E-02 - 4.7511988403E-03 -7.9679225632E-03 -6.5435341409E-05 - -4.2867611939E-03 -9.5473998161E-03 -4.3029632447E-03 - -3.0088177558E-03 -6.4954269879E-03 -1.1086635601E-02 - -1.0493044790E-02 -1.1634050083E-02 -1.5622410202E-02 + -1.0124991717E-02 -8.3106357569E-03 -1.8173290085E-02 + -9.4819670263E-03 -6.7110426531E-03 -1.7836486900E-02 + -1.4605245419E-02 -8.8811137280E-03 -1.6023441370E-02 + -6.7645348652E-03 -5.0908626016E-03 -1.0491207120E-02 + -1.4267288048E-02 -9.0596170583E-03 -1.6064666822E-02 + -8.9791261446E-03 -1.3874945110E-02 -1.9158064858E-02 + 6.4864464296E-03 2.5835168128E-03 -1.4525377051E-02 + -1.2285150193E-02 -1.1206096816E-02 -2.4856656353E-02 + -1.6897941126E-02 -8.1994789229E-03 -1.5966358190E-02 + 4.7511988401E-03 -7.9679225636E-03 -6.5435341554E-05 + -4.2867611938E-03 -9.5473998163E-03 -4.3029632448E-03 + -3.0088177549E-03 -6.4954269880E-03 -1.1086635602E-02 + -1.0493044791E-02 -1.1634050083E-02 -1.5622410202E-02 -1.7869687624E-02 -2.3071141097E-02 -1.7024285330E-02 - 4.7152708982E-03 -5.7431812456E-03 -1.0143053539E-03 - 6.6470039426E-05 -3.8195876898E-03 -5.4251350674E-03 - 2.3130213210E-03 -1.1642329383E-02 -1.0859114723E-02 - -2.4973754787E-04 -8.9938851537E-03 -3.2640644079E-03 - 2.2606256275E-03 1.2129722480E-02 8.8432322178E-03 - 6.2833401228E-03 1.5372867141E-02 1.0408664584E-02 - 4.8747280847E-03 1.3683469521E-02 1.7114501869E-02 - 6.5296504339E-03 1.1112116737E-02 1.1457301269E-02 - 5.1639699546E-03 1.3398481059E-02 1.3262300403E-02 - 5.1579937668E-03 1.2920845112E-02 8.8082079228E-03 - -3.8849977502E-03 3.2983861870E-03 6.1614095200E-03 + 4.7152708984E-03 -5.7431812444E-03 -1.0143053543E-03 + 6.6470039044E-05 -3.8195876902E-03 -5.4251350670E-03 + 2.3130213208E-03 -1.1642329382E-02 -1.0859114723E-02 + -2.4973754765E-04 -8.9938851534E-03 -3.2640644083E-03 + 2.2606256272E-03 1.2129722479E-02 8.8432322182E-03 + 6.2833401231E-03 1.5372867141E-02 1.0408664584E-02 + 4.8747280851E-03 1.3683469521E-02 1.7114501869E-02 + 6.5296504335E-03 1.1112116736E-02 1.1457301269E-02 + 5.1639699546E-03 1.3398481059E-02 1.3262300404E-02 + 5.1579937668E-03 1.2920845113E-02 8.8082079230E-03 + -3.8849977503E-03 3.2983861869E-03 6.1614095205E-03 1.0173163616E-02 1.7526843483E-02 1.1580286236E-02 - -1.7439417455E-03 8.1463819627E-03 1.4526121842E-02 - 5.1613730540E-03 4.0367922065E-03 6.3083380171E-03 - 4.2906858748E-03 2.5289933134E-03 1.4460821743E-02 - 9.8218014663E-03 5.6929363220E-03 1.5569153173E-02 - 1.4398878535E-02 1.3117182012E-02 1.1081633578E-02 - 1.8468497697E-02 1.8379708603E-02 3.0440277760E-02 - 3.4278207747E-03 -9.5319514414E-05 4.7921135462E-03 - 3.8768805699E-03 2.5376500907E-03 8.7089917356E-03 - 9.0204864841E-03 2.1874518163E-03 1.3216828800E-02 - 7.7009293575E-03 1.6906913210E-03 1.5019713802E-02 + -1.7439417456E-03 8.1463819624E-03 1.4526121842E-02 + 5.1613730538E-03 4.0367922066E-03 6.3083380173E-03 + 4.2906858750E-03 2.5289933130E-03 1.4460821743E-02 + 9.8218014666E-03 5.6929363219E-03 1.5569153172E-02 + 1.4398878534E-02 1.3117182011E-02 1.1081633578E-02 + 1.8468497697E-02 1.8379708604E-02 3.0440277760E-02 + 3.4278207744E-03 -9.5319513851E-05 4.7921135463E-03 + 3.8768805692E-03 2.5376500906E-03 8.7089917359E-03 + 9.0204864842E-03 2.1874518167E-03 1.3216828800E-02 + 7.7009293574E-03 1.6906913211E-03 1.5019713803E-02 :LATVEC_SCALE: 3.0960000000E+01 3.1313170932E+01 2.0875447288E+01 :STRIO: - -6.4386576655E-01 6.0241414872E-02 -8.6330890259E-02 - 6.0241414872E-02 -6.4483102928E-01 -1.1975621046E-01 + -6.4386576655E-01 6.0241414871E-02 -8.6330890259E-02 + 6.0241414871E-02 -6.4483102928E-01 -1.1975621046E-01 -8.6330890259E-02 -1.1975621046E-01 -5.9210307697E-01 :STRESS: - -1.2755127758E+01 -5.2689290399E+00 -3.2905369383E+00 - -5.2689290399E+00 -6.6603420967E+00 -4.1230248062E+00 - -3.2905369383E+00 -4.1230248062E+00 -1.3534002965E+01 + -1.2755127758E+01 -5.2689290399E+00 -3.2905369382E+00 + -5.2689290399E+00 -6.6603420968E+00 -4.1230248061E+00 + -3.2905369382E+00 -4.1230248061E+00 -1.3534002965E+01 :PRESIO: 6.2693329093E-01 -:PRES: 1.0983157606E+01 +:PRES: 1.0983157607E+01 :PRESIG: 6.4718570352E-01 :MIND: Si - Si: 7.1901470052E+00 diff --git a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout index 9c379091..946293b2 100644 --- a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout +++ b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:12:47 2023 * +* Start time: Mon Jun 24 19:59:17 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -112,30 +112,31 @@ Pseudocharge radii of atom type 2 : 8.70 8.70 8.94 (x, y, z dir) Number of atoms of type 2 : 18 Estimated total memory usage : 1.17 GB Estimated memory per processor : 12.52 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 7.146E-02 2.113 -2 -3.2411300735E+00 3.430E-02 0.638 -3 -3.2448644362E+00 3.946E-02 0.624 -4 -3.2459869009E+00 3.031E-02 0.644 -5 -3.2465961931E+00 1.294E-02 0.628 -6 -3.2467122531E+00 2.068E-02 0.692 -7 -3.2468458114E+00 7.018E-03 0.684 -8 -3.2468526665E+00 7.323E-03 0.598 -9 -3.2468713044E+00 1.320E-03 0.671 -10 -3.2468728085E+00 6.838E-04 0.610 -11 -3.2468729941E+00 1.011E-03 0.675 -12 -3.2468733809E+00 1.405E-04 0.586 -13 -3.2468734125E+00 6.576E-05 1.148 -14 -3.2468734211E+00 3.822E-05 0.632 -15 -3.2468734238E+00 2.150E-05 0.636 -16 -3.2468734246E+00 8.566E-06 0.809 -17 -3.2468734249E+00 3.560E-06 0.610 -18 -3.2468734251E+00 2.057E-06 0.566 -19 -3.2468734252E+00 7.085E-07 0.605 -20 -3.2468734241E+00 4.722E-07 0.604 +1 -3.2218586983E+00 7.146E-02 2.375 +2 -3.2411300735E+00 3.430E-02 0.712 +3 -3.2448644362E+00 3.946E-02 0.730 +4 -3.2459869009E+00 3.031E-02 0.663 +5 -3.2465961931E+00 1.294E-02 0.699 +6 -3.2467122531E+00 2.068E-02 0.665 +7 -3.2468458114E+00 7.018E-03 0.725 +8 -3.2468526665E+00 7.323E-03 0.683 +9 -3.2468713044E+00 1.320E-03 0.643 +10 -3.2468728085E+00 6.838E-04 0.670 +11 -3.2468729941E+00 1.011E-03 0.618 +12 -3.2468733809E+00 1.405E-04 0.613 +13 -3.2468734125E+00 6.576E-05 0.680 +14 -3.2468734211E+00 3.822E-05 0.605 +15 -3.2468734238E+00 2.150E-05 0.604 +16 -3.2468734246E+00 8.566E-06 0.587 +17 -3.2468734249E+00 3.560E-06 0.583 +18 -3.2468734251E+00 2.057E-06 0.639 +19 -3.2468734252E+00 7.085E-07 0.612 +20 -3.2468734241E+00 4.722E-07 0.580 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -152,8 +153,8 @@ Maximum force : 1.9658385389E-02 (Ha/Bohr) Time for force calculation : 0.074 (sec) Pressure : 1.3263939851E+01 (GPa) Maximum stress : 1.5695363190E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 15.269 (sec) +Time for stress calculation : 0.165 (sec) +MD step time : 15.248 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -169,20 +170,20 @@ Mesh spacing in z direction : 0.298009 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466068128E+00 3.298E-02 0.700 -2 -3.2468953003E+00 9.762E-03 0.685 -3 -3.2469214157E+00 4.837E-03 0.699 -4 -3.2469304175E+00 1.226E-03 0.613 -5 -3.2469311762E+00 3.791E-04 0.575 -6 -3.2469312699E+00 2.318E-04 0.584 -7 -3.2469312912E+00 9.264E-05 0.606 -8 -3.2469312960E+00 3.853E-05 0.593 -9 -3.2469312971E+00 1.565E-05 0.630 -10 -3.2469312968E+00 8.188E-06 0.647 -11 -3.2469312972E+00 3.197E-06 0.562 -12 -3.2469312967E+00 1.365E-06 0.557 -13 -3.2469312972E+00 8.804E-07 0.552 -14 -3.2469312976E+00 3.323E-07 0.539 +1 -3.2466068128E+00 3.298E-02 0.715 +2 -3.2468953003E+00 9.762E-03 0.678 +3 -3.2469214157E+00 4.837E-03 0.652 +4 -3.2469304175E+00 1.226E-03 0.639 +5 -3.2469311762E+00 3.791E-04 0.702 +6 -3.2469312699E+00 2.318E-04 0.658 +7 -3.2469312912E+00 9.264E-05 0.596 +8 -3.2469312960E+00 3.853E-05 0.600 +9 -3.2469312971E+00 1.565E-05 0.609 +10 -3.2469312968E+00 8.188E-06 0.604 +11 -3.2469312972E+00 3.197E-06 0.589 +12 -3.2469312967E+00 1.365E-06 0.578 +13 -3.2469312972E+00 8.804E-07 0.629 +14 -3.2469312976E+00 3.323E-07 0.570 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -196,11 +197,11 @@ Self and correction energy : -1.8563761888E+02 (Ha) Fermi level : 1.2893357569E-01 (Ha) RMS force : 1.7426834302E-02 (Ha/Bohr) Maximum force : 2.1480819113E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.3153511541E+01 (GPa) Maximum stress : 1.5554765055E+01 (GPa) -Time for stress calculation : 0.158 (sec) -MD step time : 8.991 (sec) +Time for stress calculation : 0.168 (sec) +MD step time : 9.296 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -216,20 +217,20 @@ Mesh spacing in z direction : 0.298457 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467795076E+00 3.288E-02 0.667 -2 -3.2470664447E+00 9.831E-03 0.688 -3 -3.2470930039E+00 4.820E-03 0.683 -4 -3.2471020142E+00 1.237E-03 0.678 -5 -3.2471027902E+00 3.844E-04 0.620 -6 -3.2471028866E+00 2.339E-04 0.649 -7 -3.2471029085E+00 9.170E-05 0.603 -8 -3.2471029130E+00 3.863E-05 0.585 -9 -3.2471029146E+00 1.599E-05 0.630 -10 -3.2471029141E+00 8.069E-06 0.602 -11 -3.2471029147E+00 3.321E-06 0.618 +1 -3.2467795076E+00 3.288E-02 0.689 +2 -3.2470664447E+00 9.831E-03 0.770 +3 -3.2470930039E+00 4.820E-03 0.721 +4 -3.2471020142E+00 1.237E-03 0.635 +5 -3.2471027902E+00 3.844E-04 0.632 +6 -3.2471028866E+00 2.339E-04 0.625 +7 -3.2471029085E+00 9.170E-05 0.622 +8 -3.2471029130E+00 3.863E-05 0.681 +9 -3.2471029146E+00 1.599E-05 0.576 +10 -3.2471029141E+00 8.069E-06 0.623 +11 -3.2471029147E+00 3.321E-06 0.590 12 -3.2471029137E+00 1.446E-06 0.570 -13 -3.2471029147E+00 9.287E-07 0.589 -14 -3.2471029154E+00 3.459E-07 0.526 +13 -3.2471029147E+00 9.287E-07 0.567 +14 -3.2471029154E+00 3.459E-07 0.569 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -243,11 +244,11 @@ Self and correction energy : -1.8563763876E+02 (Ha) Fermi level : 1.2807319945E-01 (Ha) RMS force : 1.7306290553E-02 (Ha/Bohr) Maximum force : 2.3754042964E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.2837479738E+01 (GPa) Maximum stress : 1.5149529149E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 9.139 (sec) +Time for stress calculation : 0.158 (sec) +MD step time : 9.370 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -263,17 +264,17 @@ Mesh spacing in z direction : 0.299118 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473491909E+00 4.253E-03 0.626 -2 -3.2473498188E+00 3.025E-03 0.627 -3 -3.2473498930E+00 3.064E-04 0.590 -4 -3.2473499173E+00 8.170E-05 0.590 -5 -3.2473499198E+00 3.827E-05 0.631 -6 -3.2473499203E+00 2.370E-05 0.620 -7 -3.2473499207E+00 5.364E-06 0.583 -8 -3.2473499210E+00 3.317E-06 0.531 -9 -3.2473499208E+00 1.201E-06 0.563 -10 -3.2473499194E+00 6.927E-07 0.521 -11 -3.2473499206E+00 3.103E-07 0.543 +1 -3.2473491909E+00 4.253E-03 0.652 +2 -3.2473498188E+00 3.025E-03 0.652 +3 -3.2473498930E+00 3.064E-04 0.618 +4 -3.2473499173E+00 8.170E-05 0.658 +5 -3.2473499198E+00 3.827E-05 0.595 +6 -3.2473499203E+00 2.370E-05 0.606 +7 -3.2473499207E+00 5.364E-06 0.585 +8 -3.2473499210E+00 3.317E-06 0.558 +9 -3.2473499208E+00 1.201E-06 0.562 +10 -3.2473499194E+00 6.927E-07 0.594 +11 -3.2473499206E+00 3.103E-07 0.569 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -290,8 +291,8 @@ Maximum force : 2.5994582041E-02 (Ha/Bohr) Time for force calculation : 0.072 (sec) Pressure : 1.2375987526E+01 (GPa) Maximum stress : 1.4669284185E+01 (GPa) -Time for stress calculation : 0.176 (sec) -MD step time : 6.864 (sec) +Time for stress calculation : 0.158 (sec) +MD step time : 7.097 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -307,17 +308,17 @@ Mesh spacing in z direction : 0.299881 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476198609E+00 7.976E-03 0.599 -2 -3.2476207443E+00 5.668E-03 0.652 -3 -3.2476209474E+00 3.346E-04 0.572 -4 -3.2476209768E+00 9.759E-05 0.590 -5 -3.2476209784E+00 5.545E-05 0.588 -6 -3.2476209798E+00 2.157E-05 0.624 -7 -3.2476209798E+00 6.833E-06 0.558 -8 -3.2476209798E+00 4.532E-06 0.619 -9 -3.2476209796E+00 1.478E-06 0.563 -10 -3.2476209788E+00 8.118E-07 0.590 -11 -3.2476209797E+00 3.284E-07 0.539 +1 -3.2476198609E+00 7.976E-03 0.624 +2 -3.2476207443E+00 5.668E-03 0.612 +3 -3.2476209474E+00 3.346E-04 0.605 +4 -3.2476209768E+00 9.759E-05 0.593 +5 -3.2476209784E+00 5.545E-05 0.606 +6 -3.2476209798E+00 2.157E-05 0.614 +7 -3.2476209798E+00 6.833E-06 0.618 +8 -3.2476209798E+00 4.532E-06 0.573 +9 -3.2476209796E+00 1.478E-06 0.619 +10 -3.2476209788E+00 8.118E-07 0.625 +11 -3.2476209797E+00 3.284E-07 0.536 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -334,8 +335,8 @@ Maximum force : 2.8229110704E-02 (Ha/Bohr) Time for force calculation : 0.073 (sec) Pressure : 1.1853893828E+01 (GPa) Maximum stress : 1.4240659905E+01 (GPa) -Time for stress calculation : 0.155 (sec) -MD step time : 6.912 (sec) +Time for stress calculation : 0.159 (sec) +MD step time : 7.077 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -351,17 +352,17 @@ Mesh spacing in z direction : 0.300613 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478640664E+00 8.485E-03 0.601 -2 -3.2478648753E+00 6.045E-03 0.587 -3 -3.2478651069E+00 3.148E-04 0.624 -4 -3.2478651369E+00 1.296E-04 0.631 -5 -3.2478651401E+00 6.411E-05 0.598 -6 -3.2478651414E+00 3.349E-05 0.624 -7 -3.2478651425E+00 1.218E-05 0.616 -8 -3.2478651415E+00 5.536E-06 0.555 -9 -3.2478651418E+00 2.662E-06 0.602 -10 -3.2478651420E+00 1.015E-06 0.528 -11 -3.2478651407E+00 3.368E-07 0.526 +1 -3.2478640664E+00 8.485E-03 0.668 +2 -3.2478648753E+00 6.045E-03 0.767 +3 -3.2478651069E+00 3.148E-04 0.612 +4 -3.2478651369E+00 1.296E-04 0.705 +5 -3.2478651401E+00 6.411E-05 0.669 +6 -3.2478651414E+00 3.349E-05 0.609 +7 -3.2478651425E+00 1.218E-05 0.620 +8 -3.2478651415E+00 5.536E-06 0.680 +9 -3.2478651418E+00 2.662E-06 0.588 +10 -3.2478651420E+00 1.015E-06 0.596 +11 -3.2478651407E+00 3.368E-07 0.584 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -375,11 +376,11 @@ Self and correction energy : -1.8563773250E+02 (Ha) Fermi level : 1.2404767940E-01 (Ha) RMS force : 1.7128963351E-02 (Ha/Bohr) Maximum force : 3.0476847815E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.1362852757E+01 (GPa) Maximum stress : 1.3830803036E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 6.942 (sec) +Time for stress calculation : 0.159 (sec) +MD step time : 7.562 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -395,17 +396,17 @@ Mesh spacing in z direction : 0.301192 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480407029E+00 8.369E-03 0.644 -2 -3.2480414186E+00 5.965E-03 0.648 -3 -3.2480416352E+00 3.070E-04 0.672 -4 -3.2480416635E+00 1.210E-04 0.632 -5 -3.2480416660E+00 6.133E-05 0.645 -6 -3.2480416666E+00 3.909E-05 0.569 -7 -3.2480416683E+00 9.933E-06 0.618 -8 -3.2480416679E+00 5.417E-06 0.598 -9 -3.2480416681E+00 2.312E-06 0.597 -10 -3.2480416673E+00 9.915E-07 0.593 -11 -3.2480416664E+00 3.740E-07 0.590 +1 -3.2480407029E+00 8.369E-03 0.609 +2 -3.2480414186E+00 5.965E-03 0.627 +3 -3.2480416352E+00 3.070E-04 0.660 +4 -3.2480416635E+00 1.210E-04 0.602 +5 -3.2480416660E+00 6.133E-05 0.598 +6 -3.2480416666E+00 3.909E-05 0.571 +7 -3.2480416683E+00 9.933E-06 0.574 +8 -3.2480416679E+00 5.417E-06 0.571 +9 -3.2480416681E+00 2.312E-06 0.572 +10 -3.2480416673E+00 9.915E-07 0.680 +11 -3.2480416664E+00 3.740E-07 0.707 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -422,8 +423,8 @@ Maximum force : 3.2754214967E-02 (Ha/Bohr) Time for force calculation : 0.072 (sec) Pressure : 1.0984638029E+01 (GPa) Maximum stress : 1.3511448066E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 7.220 (sec) +Time for stress calculation : 0.157 (sec) +MD step time : 7.228 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -439,17 +440,17 @@ Mesh spacing in z direction : 0.301518 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481230836E+00 7.631E-03 0.623 -2 -3.2481237363E+00 5.431E-03 0.622 -3 -3.2481239330E+00 3.107E-04 0.594 -4 -3.2481239602E+00 1.248E-04 0.646 -5 -3.2481239627E+00 5.563E-05 0.605 -6 -3.2481239640E+00 3.085E-05 0.600 -7 -3.2481239649E+00 1.024E-05 0.616 -8 -3.2481239632E+00 4.762E-06 0.538 -9 -3.2481239644E+00 2.475E-06 0.551 -10 -3.2481239635E+00 7.434E-07 0.588 -11 -3.2481239642E+00 3.474E-07 0.517 +1 -3.2481230836E+00 7.631E-03 0.784 +2 -3.2481237363E+00 5.431E-03 0.612 +3 -3.2481239330E+00 3.107E-04 0.605 +4 -3.2481239602E+00 1.248E-04 0.601 +5 -3.2481239627E+00 5.563E-05 0.590 +6 -3.2481239640E+00 3.085E-05 0.656 +7 -3.2481239649E+00 1.024E-05 0.599 +8 -3.2481239632E+00 4.762E-06 0.646 +9 -3.2481239644E+00 2.475E-06 0.614 +10 -3.2481239635E+00 7.434E-07 0.579 +11 -3.2481239642E+00 3.474E-07 0.555 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -463,15 +464,15 @@ Self and correction energy : -1.8563776891E+02 (Ha) Fermi level : 1.2242932675E-01 (Ha) RMS force : 1.7451761424E-02 (Ha/Bohr) Maximum force : 3.5085105062E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) +Time for force calculation : 0.072 (sec) Pressure : 1.0779251301E+01 (GPa) Maximum stress : 1.3339372632E+01 (GPa) -Time for stress calculation : 0.152 (sec) -MD step time : 6.913 (sec) +Time for stress calculation : 0.157 (sec) +MD step time : 7.289 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3431893184366 20.8954595456244 +LATVEC_SCALE: 30.96 31.3431893184383 20.8954595456256 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -483,17 +484,17 @@ Mesh spacing in z direction : 0.301537 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480984822E+00 6.340E-03 0.602 -2 -3.2480989900E+00 4.515E-03 0.647 -3 -3.2480991054E+00 2.938E-04 0.572 -4 -3.2480991297E+00 1.091E-04 0.573 -5 -3.2480991312E+00 4.709E-05 0.628 -6 -3.2480991325E+00 2.877E-05 0.634 -7 -3.2480991336E+00 7.750E-06 0.611 -8 -3.2480991332E+00 4.221E-06 0.570 -9 -3.2480991324E+00 1.791E-06 0.546 -10 -3.2480991320E+00 9.133E-07 0.541 -11 -3.2480991313E+00 3.244E-07 0.566 +1 -3.2480984822E+00 6.340E-03 0.642 +2 -3.2480989900E+00 4.515E-03 0.610 +3 -3.2480991054E+00 2.938E-04 0.619 +4 -3.2480991297E+00 1.091E-04 0.617 +5 -3.2480991312E+00 4.709E-05 0.596 +6 -3.2480991325E+00 2.877E-05 0.620 +7 -3.2480991336E+00 7.750E-06 0.593 +8 -3.2480991332E+00 4.221E-06 0.628 +9 -3.2480991324E+00 1.791E-06 0.573 +10 -3.2480991320E+00 9.133E-07 0.655 +11 -3.2480991313E+00 3.244E-07 0.627 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -507,15 +508,15 @@ Self and correction energy : -1.8563776804E+02 (Ha) Fermi level : 1.2241145315E-01 (Ha) RMS force : 1.7650368869E-02 (Ha/Bohr) Maximum force : 3.7507644678E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : 1.0778458469E+01 (GPa) -Maximum stress : 1.3346476038E+01 (GPa) -Time for stress calculation : 0.153 (sec) -MD step time : 6.905 (sec) +Time for force calculation : 0.071 (sec) +Pressure : 1.0778458470E+01 (GPa) +Maximum stress : 1.3346476039E+01 (GPa) +Time for stress calculation : 0.157 (sec) +MD step time : 7.222 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3131709317568 20.8754472878378 +LATVEC_SCALE: 30.96 31.3131709317778 20.8754472878518 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -527,17 +528,17 @@ Mesh spacing in z direction : 0.301248 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479657663E+00 5.437E-03 0.581 -2 -3.2479662735E+00 3.873E-03 0.646 -3 -3.2479663695E+00 2.905E-04 0.579 -4 -3.2479663938E+00 1.015E-04 0.614 -5 -3.2479663955E+00 4.269E-05 0.598 -6 -3.2479663963E+00 2.977E-05 0.627 -7 -3.2479663972E+00 6.731E-06 0.714 -8 -3.2479663977E+00 3.619E-06 0.541 -9 -3.2479663968E+00 1.987E-06 0.567 -10 -3.2479663969E+00 9.462E-07 0.522 -11 -3.2479663954E+00 3.156E-07 0.620 +1 -3.2479657663E+00 5.437E-03 0.611 +2 -3.2479662735E+00 3.873E-03 0.631 +3 -3.2479663695E+00 2.905E-04 0.625 +4 -3.2479663938E+00 1.015E-04 0.598 +5 -3.2479663955E+00 4.269E-05 0.612 +6 -3.2479663963E+00 2.977E-05 0.628 +7 -3.2479663972E+00 6.731E-06 0.593 +8 -3.2479663977E+00 3.619E-06 0.554 +9 -3.2479663968E+00 1.987E-06 0.593 +10 -3.2479663969E+00 9.462E-07 0.694 +11 -3.2479663954E+00 3.156E-07 0.578 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -545,21 +546,21 @@ Total number of SCF: 11 Free energy per atom : -3.2479663954E+00 (Ha/atom) Total free energy : -1.1692679024E+02 (Ha) Band structure energy : -4.5349417411E+00 (Ha) -Exchange correlation energy : -4.6923215279E+01 (Ha) +Exchange correlation energy : -4.6923215280E+01 (Ha) Self and correction energy : -1.8563775368E+02 (Ha) -Entropy*kb*T : -3.1753392844E-02 (Ha) Fermi level : 1.2295274674E-01 (Ha) RMS force : 1.7860026118E-02 (Ha/Bohr) Maximum force : 4.0068810884E-02 (Ha/Bohr) -Time for force calculation : 0.070 (sec) -Pressure : 1.0983157606E+01 (GPa) +Time for force calculation : 0.071 (sec) +Pressure : 1.0983157607E+01 (GPa) Maximum stress : 1.3534002965E+01 (GPa) -Time for stress calculation : 0.153 (sec) -MD step time : 7.024 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 7.164 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 82.305 sec +Total walltime : 84.726 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd index 2a04fc58..a6cd7535 100644 --- a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd +++ b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd @@ -28,7 +28,8 @@ :MDSTEP: 1 -:MDTM: 13.35 +:MDTM: 14.27 +:TWIST: 0 :TEL: 1000 :TIO: 1000 :TEN: -3.2422691228E+00 @@ -37,7 +38,7 @@ :FEN: -3.2468873896E+00 :UEN: -3.2459852691E+00 :TSEN: -9.0212050948E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -166,7 +167,8 @@ Si - Si: 7.2243685620E+00 Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 8.40 +:MDTM: 8.85 +:TWIST: 0 :TEL: 1000 :TIO: 999.871666613018 :TEN: -3.2423263860E+00 @@ -175,7 +177,7 @@ Si - Al: 4.2720873613E+00 :FEN: -3.2469440602E+00 :UEN: -3.2460431138E+00 :TSEN: -9.0094635890E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0835071571E-01 1.1674130425E-01 1.2893558221E-01 5.2683412156E+00 5.2665506598E+00 1.2983012865E-01 @@ -304,7 +306,8 @@ Si - Si: 7.2161017061E+00 Al - Al: 7.2199663215E+00 Si - Al: 4.2566504382E+00 :MDSTEP: 3 -:MDTM: 8.37 +:MDTM: 8.88 +:TWIST: 0 :TEL: 1000 :TIO: 997.23879368386 :TEN: -3.2425068182E+00 @@ -313,7 +316,7 @@ Si - Al: 4.2566504382E+00 :FEN: -3.2471123331E+00 :UEN: -3.2462131637E+00 :TSEN: -8.9916938868E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0833496133E-01 1.2514699305E-01 1.3409080757E-01 5.2688427870E+00 5.2652780133E+00 1.3588172844E-01 @@ -442,7 +445,8 @@ Si - Si: 7.2149408781E+00 Al - Al: 7.2226612409E+00 Si - Al: 4.2441750624E+00 :MDSTEP: 4 -:MDTM: 6.42 +:MDTM: 6.82 +:TWIST: 0 :TEL: 1000 :TIO: 993.149046958884 :TEN: -3.2427683644E+00 @@ -451,7 +455,7 @@ Si - Al: 4.2441750624E+00 :FEN: -3.2473549917E+00 :UEN: -3.2464589024E+00 :TSEN: -8.9608934349E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0829610010E-01 1.3356742929E-01 1.3927459433E-01 5.2693392730E+00 5.2640144217E+00 1.4196504454E-01 @@ -580,7 +584,8 @@ Si - Si: 7.2190354715E+00 Al - Al: 7.2306019427E+00 Si - Al: 4.2339548141E+00 :MDSTEP: 5 -:MDTM: 6.44 +:MDTM: 6.83 +:TWIST: 0 :TEL: 1000 :TIO: 988.156789588628 :TEN: -3.2430581302E+00 @@ -589,7 +594,7 @@ Si - Al: 4.2339548141E+00 :FEN: -3.2476217019E+00 :UEN: -3.2467301382E+00 :TSEN: -8.9156373649E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0821271695E-01 1.4198027347E-01 1.4443496396E-01 5.2698100769E+00 5.2627385959E+00 1.4802846040E-01 @@ -718,7 +723,8 @@ Si - Si: 7.2256532639E+00 Al - Al: 7.2410553373E+00 Si - Al: 4.2249383195E+00 :MDSTEP: 6 -:MDTM: 6.49 +:MDTM: 6.86 +:TWIST: 0 :TEL: 1000 :TIO: 982.999560709464 :TEN: -3.2433225356E+00 @@ -727,7 +733,7 @@ Si - Al: 4.2249383195E+00 :FEN: -3.2478622899E+00 :UEN: -3.2469758898E+00 :TSEN: -8.8640008538E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0806244276E-01 1.5035353102E-01 1.4950726464E-01 5.2702262546E+00 5.2614226054E+00 1.5400663135E-01 @@ -856,7 +862,8 @@ Si - Si: 7.2316521592E+00 Al - Al: 7.2403931831E+00 Si - Al: 4.2159136572E+00 :MDSTEP: 7 -:MDTM: 6.93 +:MDTM: 7.47 +:TWIST: 0 :TEL: 1000 :TIO: 978.522799623387 :TEN: -3.2435175286E+00 @@ -865,7 +872,7 @@ Si - Al: 4.2159136572E+00 :FEN: -3.2480366080E+00 :UEN: -3.2471546651E+00 :TSEN: -8.8194290575E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0782577850E-01 1.5865151979E-01 1.5442545349E-01 5.2705554011E+00 5.2600363823E+00 1.5983201234E-01 @@ -994,7 +1001,8 @@ Si - Si: 7.2310538383E+00 Al - Al: 7.2293088627E+00 Si - Al: 4.2057199852E+00 :MDSTEP: 8 -:MDTM: 6.50 +:MDTM: 6.86 +:TWIST: 0 :TEL: 1000 :TIO: 975.540877845471 :TEN: -3.2436130180E+00 @@ -1003,7 +1011,7 @@ Si - Al: 4.2057199852E+00 :FEN: -3.2481183261E+00 :UEN: -3.2472389641E+00 :TSEN: -8.7936203912E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0748922202E-01 1.6684253081E-01 1.5913429129E-01 5.2707677302E+00 5.2585529527E+00 1.6544756899E-01 @@ -1132,7 +1140,8 @@ Si - Si: 7.2203900549E+00 Al - Al: 7.2182949546E+00 Si - Al: 4.1934494970E+00 :MDSTEP: 9 -:MDTM: 6.45 +:MDTM: 6.80 +:TWIST: 0 :TEL: 1000 :TIO: 974.660694564295 :TEN: -3.2435932408E+00 @@ -1141,7 +1150,7 @@ Si - Al: 4.1934494970E+00 :FEN: -3.2480944840E+00 :UEN: -3.2472152135E+00 :TSEN: -8.7927049804E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0704714921E-01 1.7490643884E-01 1.6360007425E-01 5.2708421395E+00 5.2569534100E+00 1.7081816765E-01 @@ -1270,7 +1279,8 @@ Si - Si: 7.2098030885E+00 Al - Al: 7.2073518199E+00 Si - Al: 4.1786050227E+00 :MDSTEP: 10 -:MDTM: 6.42 +:MDTM: 6.81 +:TWIST: 0 :TEL: 1000 :TIO: 976.126124171596 :TEN: -3.2434559749E+00 @@ -1279,7 +1289,7 @@ Si - Al: 4.1786050227E+00 :FEN: -3.2479639858E+00 :UEN: -3.2470822978E+00 :TSEN: -8.8168799320E-04 -:NPT_NH_HAMIL: 1.0783606352E-266 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0650213581E-01 1.8284057426E-01 1.6781786997E-01 5.2707710240E+00 5.2552306558E+00 1.7593845104E-01 diff --git a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout index 5e53ae8b..eba2d153 100644 --- a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout +++ b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:58:19 2023 * +* Start time: Mon Jun 24 19:43:56 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -110,30 +110,31 @@ Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 18 Estimated total memory usage : 767.13 MB Estimated memory per processor : 15.98 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 8.035E-02 2.021 -2 -3.2406418470E+00 3.204E-02 0.613 -3 -3.2446856712E+00 3.729E-02 0.603 -4 -3.2459046025E+00 3.314E-02 0.593 -5 -3.2465620714E+00 1.546E-02 0.604 -6 -3.2467316955E+00 1.864E-02 0.606 -7 -3.2468593143E+00 6.747E-03 0.638 -8 -3.2468780792E+00 3.830E-03 0.600 -9 -3.2468856999E+00 1.363E-03 0.590 -10 -3.2468866189E+00 1.239E-03 0.607 -11 -3.2468872352E+00 4.916E-04 0.576 -12 -3.2468873601E+00 1.401E-04 0.571 -13 -3.2468873818E+00 6.101E-05 0.557 -14 -3.2468873876E+00 2.899E-05 0.556 -15 -3.2468873887E+00 1.657E-05 0.563 -16 -3.2468873896E+00 6.431E-06 0.544 -17 -3.2468873894E+00 2.420E-06 0.531 -18 -3.2468873895E+00 1.273E-06 0.526 -19 -3.2468873896E+00 5.179E-07 0.514 -20 -3.2468873896E+00 3.431E-07 0.507 +1 -3.2223761380E+00 8.035E-02 2.181 +2 -3.2406418470E+00 3.204E-02 0.656 +3 -3.2446856712E+00 3.729E-02 0.642 +4 -3.2459046025E+00 3.314E-02 0.633 +5 -3.2465620714E+00 1.546E-02 0.633 +6 -3.2467316955E+00 1.864E-02 0.642 +7 -3.2468593143E+00 6.747E-03 0.658 +8 -3.2468780792E+00 3.830E-03 0.629 +9 -3.2468856999E+00 1.363E-03 0.624 +10 -3.2468866189E+00 1.239E-03 0.628 +11 -3.2468872352E+00 4.916E-04 0.612 +12 -3.2468873601E+00 1.401E-04 0.604 +13 -3.2468873818E+00 6.101E-05 0.592 +14 -3.2468873876E+00 2.899E-05 0.593 +15 -3.2468873887E+00 1.657E-05 0.585 +16 -3.2468873896E+00 6.431E-06 0.581 +17 -3.2468873894E+00 2.420E-06 0.574 +18 -3.2468873895E+00 1.273E-06 0.558 +19 -3.2468873896E+00 5.179E-07 0.554 +20 -3.2468873896E+00 3.431E-07 0.542 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -147,11 +148,11 @@ Self and correction energy : -1.8563824223E+02 (Ha) Fermi level : 1.2923233023E-01 (Ha) RMS force : 1.7392629966E-02 (Ha/Bohr) Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.3267457823E+01 (GPa) Maximum stress : 1.5697144435E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 13.353 (sec) +Time for stress calculation : 0.162 (sec) +MD step time : 14.267 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -167,20 +168,20 @@ Mesh spacing in z direction : 0.347677 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466180359E+00 3.305E-02 0.621 -2 -3.2469082002E+00 9.732E-03 0.603 -3 -3.2469342309E+00 4.828E-03 0.618 -4 -3.2469431902E+00 1.224E-03 0.621 -5 -3.2469439405E+00 3.803E-04 0.595 -6 -3.2469440330E+00 2.303E-04 0.593 -7 -3.2469440538E+00 9.190E-05 0.565 -8 -3.2469440586E+00 3.793E-05 0.559 -9 -3.2469440599E+00 1.547E-05 0.547 -10 -3.2469440594E+00 8.134E-06 0.547 -11 -3.2469440597E+00 3.109E-06 0.541 -12 -3.2469440594E+00 1.349E-06 0.536 -13 -3.2469440596E+00 8.767E-07 0.515 -14 -3.2469440602E+00 3.264E-07 0.517 +1 -3.2466180359E+00 3.305E-02 0.663 +2 -3.2469082002E+00 9.732E-03 0.641 +3 -3.2469342309E+00 4.828E-03 0.641 +4 -3.2469431902E+00 1.224E-03 0.618 +5 -3.2469439405E+00 3.803E-04 0.613 +6 -3.2469440330E+00 2.303E-04 0.602 +7 -3.2469440538E+00 9.190E-05 0.608 +8 -3.2469440586E+00 3.793E-05 0.593 +9 -3.2469440599E+00 1.547E-05 0.584 +10 -3.2469440594E+00 8.134E-06 0.582 +11 -3.2469440597E+00 3.109E-06 0.587 +12 -3.2469440594E+00 1.349E-06 0.566 +13 -3.2469440596E+00 8.767E-07 0.550 +14 -3.2469440602E+00 3.264E-07 0.551 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -197,8 +198,8 @@ Maximum force : 2.1373003613E-02 (Ha/Bohr) Time for force calculation : 0.077 (sec) Pressure : 1.3157009621E+01 (GPa) Maximum stress : 1.5556504470E+01 (GPa) -Time for stress calculation : 0.165 (sec) -MD step time : 8.403 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 8.852 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -214,20 +215,20 @@ Mesh spacing in z direction : 0.348202 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467877466E+00 3.293E-02 0.623 -2 -3.2470759646E+00 9.807E-03 0.606 -3 -3.2471024597E+00 4.813E-03 0.601 -4 -3.2471114394E+00 1.236E-03 0.588 -5 -3.2471122092E+00 3.853E-04 0.579 -6 -3.2471123046E+00 2.330E-04 0.566 -7 -3.2471123262E+00 9.094E-05 0.587 -8 -3.2471123308E+00 3.802E-05 0.554 -9 -3.2471123326E+00 1.584E-05 0.585 -10 -3.2471123316E+00 8.016E-06 0.550 -11 -3.2471123323E+00 3.214E-06 0.539 -12 -3.2471123314E+00 1.426E-06 0.531 -13 -3.2471123324E+00 9.224E-07 0.521 -14 -3.2471123331E+00 3.368E-07 0.521 +1 -3.2467877466E+00 3.293E-02 0.661 +2 -3.2470759646E+00 9.807E-03 0.638 +3 -3.2471024597E+00 4.813E-03 0.673 +4 -3.2471114394E+00 1.236E-03 0.626 +5 -3.2471122092E+00 3.853E-04 0.613 +6 -3.2471123046E+00 2.330E-04 0.604 +7 -3.2471123262E+00 9.094E-05 0.597 +8 -3.2471123308E+00 3.802E-05 0.589 +9 -3.2471123326E+00 1.584E-05 0.591 +10 -3.2471123316E+00 8.016E-06 0.583 +11 -3.2471123323E+00 3.214E-06 0.580 +12 -3.2471123314E+00 1.426E-06 0.572 +13 -3.2471123324E+00 9.224E-07 0.552 +14 -3.2471123331E+00 3.368E-07 0.555 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -241,11 +242,11 @@ Self and correction energy : -1.8563827405E+02 (Ha) Fermi level : 1.2806559889E-01 (Ha) RMS force : 1.7263844472E-02 (Ha/Bohr) Maximum force : 2.3637171745E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) +Time for force calculation : 0.076 (sec) Pressure : 1.2840996276E+01 (GPa) Maximum stress : 1.5151351092E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 8.375 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 8.887 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -261,17 +262,17 @@ Mesh spacing in z direction : 0.348976 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473542837E+00 2.860E-03 0.579 -2 -3.2473549099E+00 2.012E-03 0.566 -3 -3.2473549728E+00 3.832E-04 0.564 -4 -3.2473549891E+00 6.060E-05 0.557 -5 -3.2473549906E+00 3.969E-05 0.548 -6 -3.2473549913E+00 1.811E-05 0.546 -7 -3.2473549919E+00 5.232E-06 0.548 -8 -3.2473549916E+00 3.469E-06 0.527 -9 -3.2473549916E+00 1.017E-06 0.527 -10 -3.2473549908E+00 6.191E-07 0.515 -11 -3.2473549917E+00 2.893E-07 0.533 +1 -3.2473542837E+00 2.860E-03 0.614 +2 -3.2473549099E+00 2.012E-03 0.599 +3 -3.2473549728E+00 3.832E-04 0.598 +4 -3.2473549891E+00 6.060E-05 0.594 +5 -3.2473549906E+00 3.969E-05 0.585 +6 -3.2473549913E+00 1.811E-05 0.580 +7 -3.2473549919E+00 5.232E-06 0.585 +8 -3.2473549916E+00 3.469E-06 0.558 +9 -3.2473549916E+00 1.017E-06 0.564 +10 -3.2473549908E+00 6.191E-07 0.550 +11 -3.2473549917E+00 2.893E-07 0.560 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -285,11 +286,11 @@ Self and correction energy : -1.8563830853E+02 (Ha) Fermi level : 1.2680776217E-01 (Ha) RMS force : 1.7122543737E-02 (Ha/Bohr) Maximum force : 2.5873540387E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) +Time for force calculation : 0.076 (sec) Pressure : 1.2379197197E+01 (GPa) Maximum stress : 1.4670745073E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 6.424 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 6.827 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -305,17 +306,17 @@ Mesh spacing in z direction : 0.349869 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476207326E+00 5.236E-03 0.611 -2 -3.2476215249E+00 3.716E-03 0.567 -3 -3.2476216658E+00 4.267E-04 0.572 -4 -3.2476216969E+00 1.073E-04 0.558 -5 -3.2476217005E+00 5.650E-05 0.552 -6 -3.2476217014E+00 3.653E-05 0.540 -7 -3.2476217011E+00 9.047E-06 0.546 -8 -3.2476217012E+00 3.734E-06 0.535 -9 -3.2476217019E+00 1.725E-06 0.522 -10 -3.2476217009E+00 7.964E-07 0.515 -11 -3.2476217019E+00 4.748E-07 0.513 +1 -3.2476207326E+00 5.236E-03 0.617 +2 -3.2476215249E+00 3.716E-03 0.603 +3 -3.2476216658E+00 4.267E-04 0.610 +4 -3.2476216969E+00 1.073E-04 0.595 +5 -3.2476217005E+00 5.650E-05 0.583 +6 -3.2476217014E+00 3.653E-05 0.578 +7 -3.2476217011E+00 9.047E-06 0.585 +8 -3.2476217012E+00 3.734E-06 0.568 +9 -3.2476217019E+00 1.725E-06 0.556 +10 -3.2476217009E+00 7.964E-07 0.552 +11 -3.2476217019E+00 4.748E-07 0.542 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -332,8 +333,8 @@ Maximum force : 2.8108566221E-02 (Ha/Bohr) Time for force calculation : 0.077 (sec) Pressure : 1.1856297482E+01 (GPa) Maximum stress : 1.4241437338E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 6.444 (sec) +Time for stress calculation : 0.165 (sec) +MD step time : 6.836 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -349,17 +350,17 @@ Mesh spacing in z direction : 0.350728 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478612216E+00 5.767E-03 0.581 -2 -3.2478620835E+00 4.077E-03 0.566 -3 -3.2478622616E+00 4.251E-04 0.569 -4 -3.2478622871E+00 9.677E-05 0.556 -5 -3.2478622889E+00 5.577E-05 0.577 -6 -3.2478622899E+00 2.809E-05 0.554 -7 -3.2478622908E+00 7.301E-06 0.544 -8 -3.2478622897E+00 3.387E-06 0.559 -9 -3.2478622902E+00 1.800E-06 0.525 -10 -3.2478622897E+00 8.529E-07 0.516 -11 -3.2478622899E+00 3.563E-07 0.533 +1 -3.2478612216E+00 5.767E-03 0.617 +2 -3.2478620835E+00 4.077E-03 0.605 +3 -3.2478622616E+00 4.251E-04 0.608 +4 -3.2478622871E+00 9.677E-05 0.594 +5 -3.2478622889E+00 5.577E-05 0.591 +6 -3.2478622899E+00 2.809E-05 0.592 +7 -3.2478622908E+00 7.301E-06 0.580 +8 -3.2478622897E+00 3.387E-06 0.565 +9 -3.2478622902E+00 1.800E-06 0.563 +10 -3.2478622897E+00 8.529E-07 0.549 +11 -3.2478622899E+00 3.563E-07 0.558 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -373,11 +374,11 @@ Self and correction energy : -1.8563838543E+02 (Ha) Fermi level : 1.2403010099E-01 (Ha) RMS force : 1.7096065714E-02 (Ha/Bohr) Maximum force : 3.0360251618E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) +Time for force calculation : 0.076 (sec) Pressure : 1.1363901676E+01 (GPa) Maximum stress : 1.3830405576E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 6.494 (sec) +Time for stress calculation : 0.165 (sec) +MD step time : 6.863 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -393,18 +394,18 @@ Mesh spacing in z direction : 0.351407 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480356242E+00 5.822E-03 0.580 -2 -3.2480363969E+00 4.124E-03 0.566 -3 -3.2480365745E+00 4.052E-04 0.569 -4 -3.2480366036E+00 1.076E-04 0.561 -5 -3.2480366063E+00 5.760E-05 0.545 -6 -3.2480366073E+00 3.458E-05 0.541 -7 -3.2480366077E+00 7.807E-06 0.546 -8 -3.2480366073E+00 4.159E-06 0.527 -9 -3.2480366080E+00 1.775E-06 0.523 -10 -3.2480366063E+00 9.787E-07 0.515 -11 -3.2480366071E+00 5.187E-07 0.512 -12 -3.2480366080E+00 1.498E-07 0.532 +1 -3.2480356242E+00 5.822E-03 0.622 +2 -3.2480363969E+00 4.124E-03 0.605 +3 -3.2480365745E+00 4.052E-04 0.709 +4 -3.2480366036E+00 1.076E-04 0.597 +5 -3.2480366063E+00 5.760E-05 0.584 +6 -3.2480366073E+00 3.458E-05 0.571 +7 -3.2480366077E+00 7.807E-06 0.583 +8 -3.2480366073E+00 4.159E-06 0.566 +9 -3.2480366080E+00 1.775E-06 0.564 +10 -3.2480366063E+00 9.787E-07 0.545 +11 -3.2480366071E+00 5.187E-07 0.547 +12 -3.2480366080E+00 1.498E-07 0.544 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -421,8 +422,8 @@ Maximum force : 3.2642394634E-02 (Ha/Bohr) Time for force calculation : 0.076 (sec) Pressure : 1.0983856116E+01 (GPa) Maximum stress : 1.3509467994E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 6.930 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 7.478 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -438,17 +439,17 @@ Mesh spacing in z direction : 0.351792 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481175964E+00 5.366E-03 0.585 -2 -3.2481181450E+00 3.831E-03 0.590 -3 -3.2481182993E+00 2.795E-04 0.567 -4 -3.2481183233E+00 9.368E-05 0.570 -5 -3.2481183247E+00 4.783E-05 0.544 -6 -3.2481183265E+00 3.043E-05 0.547 -7 -3.2481183271E+00 6.439E-06 0.539 -8 -3.2481183255E+00 3.533E-06 0.547 -9 -3.2481183264E+00 1.383E-06 0.527 -10 -3.2481183253E+00 7.083E-07 0.516 -11 -3.2481183261E+00 3.243E-07 0.508 +1 -3.2481175964E+00 5.366E-03 0.624 +2 -3.2481181450E+00 3.831E-03 0.602 +3 -3.2481182993E+00 2.795E-04 0.601 +4 -3.2481183233E+00 9.368E-05 0.587 +5 -3.2481183247E+00 4.783E-05 0.585 +6 -3.2481183265E+00 3.043E-05 0.577 +7 -3.2481183271E+00 6.439E-06 0.575 +8 -3.2481183255E+00 3.533E-06 0.571 +9 -3.2481183264E+00 1.383E-06 0.564 +10 -3.2481183253E+00 7.083E-07 0.549 +11 -3.2481183261E+00 3.243E-07 0.581 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -465,8 +466,8 @@ Maximum force : 3.4977698314E-02 (Ha/Bohr) Time for force calculation : 0.077 (sec) Pressure : 1.0776392801E+01 (GPa) Maximum stress : 1.3335657093E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 6.497 (sec) +Time for stress calculation : 0.168 (sec) +MD step time : 6.861 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -482,17 +483,17 @@ Mesh spacing in z direction : 0.351818 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480937727E+00 4.555E-03 0.577 -2 -3.2480943638E+00 3.212E-03 0.565 -3 -3.2480944632E+00 5.007E-04 0.569 -4 -3.2480944813E+00 8.318E-05 0.556 -5 -3.2480944829E+00 4.695E-05 0.552 -6 -3.2480944838E+00 2.385E-05 0.566 -7 -3.2480944840E+00 6.126E-06 0.545 -8 -3.2480944837E+00 2.672E-06 0.558 -9 -3.2480944842E+00 1.119E-06 0.524 -10 -3.2480944830E+00 5.905E-07 0.514 -11 -3.2480944840E+00 2.672E-07 0.510 +1 -3.2480937727E+00 4.555E-03 0.620 +2 -3.2480943638E+00 3.212E-03 0.604 +3 -3.2480944632E+00 5.007E-04 0.599 +4 -3.2480944813E+00 8.318E-05 0.586 +5 -3.2480944829E+00 4.695E-05 0.585 +6 -3.2480944838E+00 2.385E-05 0.581 +7 -3.2480944840E+00 6.126E-06 0.576 +8 -3.2480944837E+00 2.672E-06 0.564 +9 -3.2480944842E+00 1.119E-06 0.561 +10 -3.2480944830E+00 5.905E-07 0.551 +11 -3.2480944840E+00 2.672E-07 0.540 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -506,11 +507,11 @@ Self and correction energy : -1.8563842911E+02 (Ha) Fermi level : 1.2237718663E-01 (Ha) RMS force : 1.7628628244E-02 (Ha/Bohr) Maximum force : 3.7405451323E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.076 (sec) Pressure : 1.0773556928E+01 (GPa) Maximum stress : 1.3341152248E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 6.447 (sec) +Time for stress calculation : 0.164 (sec) +MD step time : 6.806 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -526,17 +527,17 @@ Mesh spacing in z direction : 0.351483 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479633983E+00 3.870E-03 0.578 -2 -3.2479638883E+00 2.751E-03 0.574 -3 -3.2479639628E+00 2.963E-04 0.569 -4 -3.2479639825E+00 7.724E-05 0.558 -5 -3.2479639840E+00 4.334E-05 0.546 -6 -3.2479639846E+00 2.585E-05 0.542 -7 -3.2479639849E+00 4.888E-06 0.552 -8 -3.2479639853E+00 2.997E-06 0.530 -9 -3.2479639849E+00 1.237E-06 0.526 -10 -3.2479639842E+00 5.922E-07 0.508 -11 -3.2479639858E+00 3.528E-07 0.518 +1 -3.2479633983E+00 3.870E-03 0.617 +2 -3.2479638883E+00 2.751E-03 0.599 +3 -3.2479639628E+00 2.963E-04 0.604 +4 -3.2479639825E+00 7.724E-05 0.591 +5 -3.2479639840E+00 4.334E-05 0.579 +6 -3.2479639846E+00 2.585E-05 0.579 +7 -3.2479639849E+00 4.888E-06 0.578 +8 -3.2479639853E+00 2.997E-06 0.564 +9 -3.2479639849E+00 1.237E-06 0.572 +10 -3.2479639842E+00 5.922E-07 0.551 +11 -3.2479639858E+00 3.528E-07 0.542 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -553,12 +554,12 @@ Maximum force : 3.9974575957E-02 (Ha/Bohr) Time for force calculation : 0.076 (sec) Pressure : 1.0976590748E+01 (GPa) Maximum stress : 1.3527532838E+01 (GPa) -Time for stress calculation : 0.169 (sec) -MD step time : 6.418 (sec) +Time for stress calculation : 0.165 (sec) +MD step time : 6.817 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 75.847 sec +Total walltime : 80.593 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd index 9559efc4..b2bb5386 100644 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd +++ b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd @@ -22,14 +22,13 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 15.73 +:MDTM: 19.46 :TWIST: 0 :TEL: 1000 :TIO: 1000 @@ -115,76 +114,63 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1952002851E-02 -8.2688740600E-03 -1.2342690968E-02 - -1.1927253270E-02 -8.2570019133E-03 -1.2361453895E-02 - -1.2076194022E-02 -8.3945386334E-03 -1.2283136590E-02 - -1.2087123626E-02 -8.2094224800E-03 -1.2302192279E-02 - -1.2085760127E-02 -8.2289348648E-03 -1.2338848426E-02 - -1.2193730245E-02 -8.3002113386E-03 -1.2224964728E-02 - -1.1236548482E-02 -9.1342911398E-03 -1.3294992280E-02 - -1.1190673764E-02 -9.0809986427E-03 -1.3288317879E-02 - -1.1313489165E-02 -9.1954994682E-03 -1.3185771322E-02 - -5.2361265726E-03 -1.3372477469E-02 -5.5778559813E-03 - -5.2485931258E-03 -1.3382993885E-02 -5.6230110655E-03 - -5.3525319930E-03 -1.3485490828E-02 -5.5142638347E-03 - -5.4009889947E-03 -1.3337400582E-02 -5.5668278028E-03 - -5.3808621947E-03 -1.3317750348E-02 -5.5760147584E-03 - -5.4842864344E-03 -1.3403929686E-02 -5.4563460922E-03 - -4.5148351667E-03 -1.4216684704E-02 -6.5172549153E-03 - -4.4844639938E-03 -1.4180780988E-02 -6.5302476552E-03 - -4.6285018145E-03 -1.4321034009E-02 -6.4506424219E-03 - 5.6896783084E-03 1.3191806960E-02 6.0330212185E-03 - 5.8055620669E-03 1.3309824787E-02 5.9460755952E-03 - 5.7438770333E-03 1.3247844572E-02 6.0466560189E-03 - 4.9686461085E-03 1.4021831150E-02 6.9276324783E-03 - 5.1005031006E-03 1.4148532610E-02 6.8566469220E-03 - 4.9883202791E-03 1.4034163270E-02 6.9185808958E-03 - 5.7547818352E-03 1.3243034510E-02 6.0937276177E-03 - 5.8409249761E-03 1.3311261574E-02 5.9687252020E-03 - 5.7562998355E-03 1.3236809944E-02 6.0560867653E-03 - 1.1521395867E-02 8.3682180103E-03 1.1893703985E-02 - 1.1660258869E-02 8.5078526543E-03 1.1828197744E-02 - 1.1554238949E-02 8.4049634198E-03 1.1893754675E-02 - 1.0829534459E-02 9.2210353819E-03 1.2808294499E-02 - 1.0917498106E-02 9.3098275148E-03 1.2692969480E-02 - 1.0820600711E-02 9.2131297426E-03 1.2764496181E-02 - 1.1567576311E-02 8.3922600758E-03 1.1933423652E-02 - 1.1665445149E-02 8.4924088531E-03 1.1832436326E-02 - 1.1608823876E-02 8.4335100109E-03 1.1940403637E-02 + -1.1952002850E-02 -8.2688740595E-03 -1.2342690969E-02 + -1.1927253270E-02 -8.2570019131E-03 -1.2361453895E-02 + -1.2076194023E-02 -8.3945386340E-03 -1.2283136589E-02 + -1.2087123626E-02 -8.2094224794E-03 -1.2302192279E-02 + -1.2085760128E-02 -8.2289348645E-03 -1.2338848426E-02 + -1.2193730245E-02 -8.3002113393E-03 -1.2224964727E-02 + -1.1236548481E-02 -9.1342911391E-03 -1.3294992280E-02 + -1.1190673764E-02 -9.0809986433E-03 -1.3288317878E-02 + -1.1313489166E-02 -9.1954994684E-03 -1.3185771322E-02 + -5.2361265723E-03 -1.3372477469E-02 -5.5778559821E-03 + -5.2485931254E-03 -1.3382993885E-02 -5.6230110654E-03 + -5.3525319933E-03 -1.3485490829E-02 -5.5142638335E-03 + -5.4009889946E-03 -1.3337400582E-02 -5.5668278032E-03 + -5.3808621945E-03 -1.3317750348E-02 -5.5760147586E-03 + -5.4842864345E-03 -1.3403929687E-02 -5.4563460920E-03 + -4.5148351652E-03 -1.4216684703E-02 -6.5172549158E-03 + -4.4844639939E-03 -1.4180780989E-02 -6.5302476549E-03 + -4.6285018152E-03 -1.4321034009E-02 -6.4506424214E-03 + 5.6896783089E-03 1.3191806961E-02 6.0330212181E-03 + 5.8055620668E-03 1.3309824786E-02 5.9460755949E-03 + 5.7438770331E-03 1.3247844571E-02 6.0466560191E-03 + 4.9686461086E-03 1.4021831150E-02 6.9276324777E-03 + 5.1005031006E-03 1.4148532609E-02 6.8566469225E-03 + 4.9883202793E-03 1.4034163271E-02 6.9185808959E-03 + 5.7547818357E-03 1.3243034510E-02 6.0937276171E-03 + 5.8409249757E-03 1.3311261575E-02 5.9687252026E-03 + 5.7562998353E-03 1.3236809943E-02 6.0560867656E-03 + 1.1521395868E-02 8.3682180112E-03 1.1893703984E-02 + 1.1660258869E-02 8.5078526539E-03 1.1828197745E-02 + 1.1554238949E-02 8.4049634195E-03 1.1893754675E-02 + 1.0829534460E-02 9.2210353823E-03 1.2808294499E-02 + 1.0917498106E-02 9.3098275138E-03 1.2692969480E-02 + 1.0820600711E-02 9.2131297432E-03 1.2764496181E-02 + 1.1567576312E-02 8.3922600758E-03 1.1933423651E-02 + 1.1665445149E-02 8.4924088539E-03 1.1832436327E-02 + 1.1608823876E-02 8.4335100103E-03 1.1940403637E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 4.4511004792E-02 -6.7955659619E-01 -1.3243527596E-01 -9.4040732941E-02 -1.3243527596E-01 -6.1677292168E-01 :STRESS: - -1.5695363189E+01 -5.1698104078E+00 -3.8880853188E+00 - -5.1698104078E+00 -8.7221650542E+00 -4.6761079626E+00 + -1.5695363190E+01 -5.1698104078E+00 -3.8880853188E+00 + -5.1698104078E+00 -8.7221650543E+00 -4.6761079626E+00 -3.8880853188E+00 -4.6761079626E+00 -1.5374291311E+01 :PRESIO: 6.5932011013E-01 :PRES: 1.3263939851E+01 :PRESIG: 6.7815782756E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 1.0000000000E+03 0.0000000000E+00 -:TENST: -3.2422551573E+00 0.0000000000E+00 -:KENST: 4.6182668634E-03 0.0000000000E+00 -:FENST: -3.2468734241E+00 0.0000000000E+00 -:UENST: -3.2459708634E+00 0.0000000000E+00 -:TSENST: -9.0256070747E-04 0.0000000000E+00 -:AVGV: - 4.6280540758E-04 - 3.3360644701E-04 -:MAXV: - 6.9176537131E-04 - 6.5417578524E-04 :MIND: Si - Si: 7.2243685620E+00 Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 9.44 +:MDTM: 12.33 :TWIST: 0 :TEL: 1000 -:TIO: 998.912075886134 +:TIO: 998.91207588603 :TEN: -3.2422552453E+00 :KEN: 4.6132425395E-03 :KENIG: 4.7450494692E-03 @@ -236,20 +222,20 @@ Si - Al: 4.2720873613E+00 -2.2872661973E-04 -6.6963082882E-05 -3.1299375764E-04 1.9769641803E-04 3.0794952457E-04 -2.5530907400E-05 -1.2029647350E-04 2.8334075063E-04 -4.3459309111E-05 - -5.5046317852E-04 -3.8365791098E-04 1.8177692158E-04 - 2.9187788454E-05 1.1776046422E-04 2.6989508164E-04 - 3.1433215570E-04 -3.0141499533E-04 9.9344397174E-05 + -5.5046317852E-04 -3.8365791097E-04 1.8177692158E-04 + 2.9187788453E-05 1.1776046422E-04 2.6989508164E-04 + 3.1433215570E-04 -3.0141499534E-04 9.9344397174E-05 -3.0846975283E-04 6.8486666865E-06 -4.2798263211E-04 1.5184215471E-05 3.9053380303E-05 -2.1303385301E-04 6.9034799602E-05 -3.0337176629E-04 3.0123862356E-04 3.8195973774E-04 -6.7142525839E-06 2.6362002041E-04 5.4576313967E-04 2.6739777888E-04 -3.5171175390E-05 -4.8109329868E-04 4.2126639316E-04 -2.0647341531E-04 - 4.3883949775E-05 -5.5489480925E-04 -4.1227747381E-05 - -2.2070466417E-04 4.3848260177E-04 -1.9602314923E-05 + 4.3883949776E-05 -5.5489480925E-04 -4.1227747381E-05 + -2.2070466417E-04 4.3848260177E-04 -1.9602314922E-05 -9.6618469517E-05 3.2080168948E-05 -2.9792467260E-04 1.2389050120E-04 1.1839705233E-04 1.4210212263E-04 - -1.4072730678E-04 1.2553945535E-05 -5.5490352391E-05 + -1.4072730678E-04 1.2553945534E-05 -5.5490352391E-05 1.9605777409E-04 -3.0220784827E-04 -4.9870344160E-04 -1.2842247487E-04 -9.0894871076E-05 -1.9789785786E-04 -5.7508698223E-05 -1.4143852657E-04 1.6255458538E-04 @@ -265,85 +251,72 @@ Si - Al: 4.2720873613E+00 1.4105649403E-04 2.9705467954E-04 3.7425130278E-04 2.2630801252E-04 -4.4931874246E-06 1.1119766254E-04 1.5462219094E-04 2.4562269249E-04 4.8566111906E-05 - -1.2350127459E-04 9.7446778571E-06 6.9799189288E-05 + -1.2350127459E-04 9.7446778569E-06 6.9799189288E-05 :F: - -1.2052498904E-02 -8.5918005816E-03 -1.2771861193E-02 - -1.2043812804E-02 -8.3912780617E-03 -1.2688947790E-02 - -1.2750427335E-02 -8.7171938565E-03 -1.2478549861E-02 - -1.1828886904E-02 -8.1103161581E-03 -1.1798862200E-02 - -1.2702080127E-02 -8.5881309566E-03 -1.2480837965E-02 - -1.2080961636E-02 -9.3218750728E-03 -1.2827624874E-02 - -9.4780116536E-03 -8.1159509259E-03 -1.2905281407E-02 - -1.1649556158E-02 -9.6249003694E-03 -1.4346405310E-02 - -1.2371680732E-02 -9.3678583166E-03 -1.3252396755E-02 - -4.3172231365E-03 -1.3015996208E-02 -4.5683994458E-03 - -5.4216442245E-03 -1.3284081924E-02 -5.0936692522E-03 - -5.4336947309E-03 -1.3020459770E-02 -5.7678222661E-03 - -6.3282252507E-03 -1.3408410250E-02 -6.4309449944E-03 - -6.9923356255E-03 -1.4700152029E-02 -6.4035843747E-03 - -4.4942688502E-03 -1.2774517952E-02 -4.5411345168E-03 - -4.1972338539E-03 -1.3317576698E-02 -5.9779852688E-03 - -3.8387277928E-03 -1.4319869780E-02 -6.7562799966E-03 - -4.4035565376E-03 -1.4075512831E-02 -5.7079866742E-03 - 5.6540854970E-03 1.3451108632E-02 5.9637200022E-03 - 6.1535372465E-03 1.3912278754E-02 6.1184567329E-03 - 5.8751784739E-03 1.3693051942E-02 7.0969904685E-03 - 5.4817094001E-03 1.4004563262E-02 7.1526474626E-03 - 5.3407194249E-03 1.4435235406E-02 7.2735224487E-03 - 5.2681318391E-03 1.4274545919E-02 6.7801435356E-03 - 4.8212202989E-03 1.2396642869E-02 5.6395268720E-03 - 6.6222910408E-03 1.4165057410E-02 6.2101592027E-03 - 5.2603583052E-03 1.3108671316E-02 6.5738844442E-03 - 1.1085481093E-02 8.0800879152E-03 1.0903549768E-02 - 1.1184246830E-02 8.0902306357E-03 1.1790915258E-02 - 1.1694515372E-02 8.3416764318E-03 1.2085348090E-02 - 1.1623349169E-02 9.9993577128E-03 1.2316410975E-02 - 1.1893165926E-02 1.0614910637E-02 1.4460041861E-02 - 1.0230743428E-02 8.3109553333E-03 1.1515504738E-02 - 1.0938170497E-02 7.9668988412E-03 1.1183713716E-02 - 1.1731622486E-02 8.0261797596E-03 1.1693754439E-02 - 1.1526299928E-02 7.8744289651E-03 1.2040284131E-02 + -1.2052498903E-02 -8.5918005788E-03 -1.2771861192E-02 + -1.2043812805E-02 -8.3912780618E-03 -1.2688947789E-02 + -1.2750427335E-02 -8.7171938569E-03 -1.2478549861E-02 + -1.1828886903E-02 -8.1103161576E-03 -1.1798862202E-02 + -1.2702080128E-02 -8.5881309589E-03 -1.2480837965E-02 + -1.2080961634E-02 -9.3218750719E-03 -1.2827624874E-02 + -9.4780116539E-03 -8.1159509262E-03 -1.2905281408E-02 + -1.1649556159E-02 -9.6249003694E-03 -1.4346405308E-02 + -1.2371680732E-02 -9.3678583165E-03 -1.3252396755E-02 + -4.3172231368E-03 -1.3015996205E-02 -4.5683994466E-03 + -5.4216442254E-03 -1.3284081925E-02 -5.0936692508E-03 + -5.4336947312E-03 -1.3020459771E-02 -5.7678222660E-03 + -6.3282252487E-03 -1.3408410249E-02 -6.4309449948E-03 + -6.9923356253E-03 -1.4700152031E-02 -6.4035843733E-03 + -4.4942688504E-03 -1.2774517951E-02 -4.5411345185E-03 + -4.1972338517E-03 -1.3317576699E-02 -5.9779852696E-03 + -3.8387277946E-03 -1.4319869781E-02 -6.7562799954E-03 + -4.4035565373E-03 -1.4075512831E-02 -5.7079866746E-03 + 5.6540854966E-03 1.3451108634E-02 5.9637200022E-03 + 6.1535372448E-03 1.3912278751E-02 6.1184567334E-03 + 5.8751784751E-03 1.3693051943E-02 7.0969904681E-03 + 5.4817094005E-03 1.4004563260E-02 7.1526474616E-03 + 5.3407194243E-03 1.4435235404E-02 7.2735224497E-03 + 5.2681318406E-03 1.4274545921E-02 6.7801435340E-03 + 4.8212202995E-03 1.2396642870E-02 5.6395268723E-03 + 6.6222910386E-03 1.4165057411E-02 6.2101592040E-03 + 5.2603583057E-03 1.3108671317E-02 6.5738844428E-03 + 1.1085481093E-02 8.0800879168E-03 1.0903549768E-02 + 1.1184246830E-02 8.0902306334E-03 1.1790915259E-02 + 1.1694515372E-02 8.3416764332E-03 1.2085348088E-02 + 1.1623349170E-02 9.9993577110E-03 1.2316410975E-02 + 1.1893165925E-02 1.0614910635E-02 1.4460041861E-02 + 1.0230743429E-02 8.3109553351E-03 1.1515504737E-02 + 1.0938170497E-02 7.9668988413E-03 1.1183713716E-02 + 1.1731622485E-02 8.0261797600E-03 1.1693754440E-02 + 1.1526299929E-02 7.8744289657E-03 1.2040284131E-02 :LATVEC_SCALE: 3.0960367687E+01 3.0960367687E+01 2.0640245125E+01 :STRIO: -6.8170069346E-01 4.5497508536E-02 -9.4169270212E-02 4.5497508536E-02 -6.7736350742E-01 -1.3185106365E-01 -9.4169270212E-02 -1.3185106365E-01 -6.1687341503E-01 :STRESS: - -1.5696517347E+01 -5.1694001222E+00 -3.9227336943E+00 - -5.1694001222E+00 -8.7133124541E+00 -4.6843187899E+00 - -3.9227336943E+00 -4.6843187899E+00 -1.5380314837E+01 + -1.5696517346E+01 -5.1694001222E+00 -3.9227336943E+00 + -5.1694001222E+00 -8.7133124540E+00 -4.6843187899E+00 + -3.9227336943E+00 -4.6843187899E+00 -1.5380314836E+01 :PRESIO: 6.5864587197E-01 :PRES: 1.3263381546E+01 :PRESIG: 6.7739590834E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9945603794E+02 5.4396205697E-01 -:TENST: -3.2422552013E+00 4.2146848511E-08 -:KENST: 4.6157547014E-03 2.5121619426E-06 -:FENST: -3.2468709560E+00 2.4680209890E-06 -:UENST: -3.2459687793E+00 2.0840327426E-06 -:TSENST: -9.0217669719E-04 3.8401027990E-07 -:AVGV: - 4.6231425660E-04 - 3.3407001776E-04 -:MAXV: - 6.9515894066E-04 - 6.4846860347E-04 :MIND: Si - Si: 7.2123692151E+00 Al - Al: 7.2162315135E+00 Si - Al: 4.2552842785E+00 :MDSTEP: 3 -:MDTM: 9.17 +:MDTM: 10.11 :TWIST: 0 :TEL: 1000 -:TIO: 997.051894503454 +:TIO: 997.05189450416 :TEN: -3.2422570647E+00 -:KEN: 4.6046517254E-03 +:KEN: 4.6046517255E-03 :KENIG: 4.7362132033E-03 :FEN: -3.2468617164E+00 :UEN: -3.2459605381E+00 :TSEN: -9.0117835535E-04 -:NPT_NP_HAMIL: 2.0131333578E-06 +:NPT_NP_HAMIL: 2.0131335011E-06 :R: 1.0815184759E-01 1.2497053429E-01 1.3376883145E-01 5.2688301699E+00 5.2652886959E+00 1.3555812873E-01 @@ -382,120 +355,107 @@ Si - Al: 4.2552842785E+00 1.2853521141E+01 1.8073456279E+01 1.8015873003E+01 1.8005536594E+01 2.3226869343E+01 1.8016577237E+01 :V: - -8.3591563251E-06 5.0086905387E-04 2.9809378964E-04 + -8.3591563250E-06 5.0086905387E-04 2.9809378964E-04 2.2205681050E-05 -8.4313622766E-05 3.5222320089E-04 - 4.4189104200E-04 -2.9009097897E-04 -2.1931421221E-04 + 4.4189104200E-04 -2.9009097897E-04 -2.1931421222E-04 -2.3263153222E-04 -6.9607904271E-05 -3.1691947295E-04 1.9366372515E-04 3.0528602975E-04 -2.9572920444E-05 - -1.2424358441E-04 2.8043126234E-04 -4.7619864902E-05 + -1.2424358441E-04 2.8043126235E-04 -4.7619864902E-05 -5.5372495040E-04 -3.8641919513E-04 1.7767280813E-04 2.5434184614E-05 1.1469312399E-04 2.6535721493E-04 3.1044844209E-04 -3.0455102050E-04 9.5098284655E-05 - -3.0997638568E-04 2.6454561722E-06 -4.2961368741E-04 - 1.3437886649E-05 3.4775204694E-05 -2.1475682144E-04 + -3.0997638568E-04 2.6454561732E-06 -4.2961368741E-04 + 1.3437886648E-05 3.4775204694E-05 -2.1475682144E-04 6.7304070721E-05 -3.0768871744E-04 2.9948398911E-04 - 3.8005324824E-04 -1.1049168463E-05 2.6163750198E-04 - 5.4370136089E-04 2.6274470657E-04 -3.7253014194E-05 - -4.8271962694E-04 4.1729122569E-04 -2.0801547553E-04 - 4.2543637936E-05 -5.5939881412E-04 -4.3174260328E-05 + 3.8005324824E-04 -1.1049168462E-05 2.6163750198E-04 + 5.4370136089E-04 2.6274470657E-04 -3.7253014193E-05 + -4.8271962695E-04 4.1729122570E-04 -2.0801547553E-04 + 4.2543637937E-05 -5.5939881412E-04 -4.3174260328E-05 -2.2202491647E-04 4.3401433704E-04 -2.1792479822E-05 - -9.8076308957E-05 2.7543744285E-05 -2.9987686752E-04 + -9.8076308958E-05 2.7543744285E-05 -2.9987686752E-04 1.2583702985E-04 1.2296402348E-04 1.4415938550E-04 - -1.3870858422E-04 1.7237710759E-05 -5.3452573336E-05 + -1.3870858422E-04 1.7237710758E-05 -5.3452573336E-05 1.9810478882E-04 -2.9771175957E-04 -4.9649698609E-04 - -1.2662525890E-04 -8.6217515112E-05 -1.9556379257E-04 + -1.2662525890E-04 -8.6217515113E-05 -1.9556379257E-04 -5.5733232006E-05 -1.3663461600E-04 1.6505978759E-04 -2.6170223048E-04 5.9545188088E-05 -1.0412276801E-04 1.6782749324E-04 2.3475869084E-04 1.5021449326E-04 - -5.0807302614E-04 -5.6002044279E-05 2.1775698744E-05 + -5.0807302615E-04 -5.6002044279E-05 2.1775698745E-05 1.9501697414E-04 -2.1136202863E-04 -3.3101665017E-04 2.5853440433E-05 -2.1925674986E-04 3.2481660566E-04 - 2.8355189836E-04 -1.2843928625E-04 7.5209007695E-05 - -1.8261365996E-04 1.6079832999E-04 2.0563907693E-04 - -6.3242190674E-05 -1.6180196372E-05 1.0493881216E-04 + 2.8355189836E-04 -1.2843928625E-04 7.5209007696E-05 + -1.8261365996E-04 1.6079832999E-04 2.0563907694E-04 + -6.3242190674E-05 -1.6180196373E-05 1.0493881216E-04 -8.2357587978E-05 -3.8464761819E-04 -5.0762587236E-04 1.4454853828E-04 2.9995749774E-04 3.7825987586E-04 2.3006885167E-04 -1.8152472720E-06 1.1499941765E-04 - 1.5862394779E-04 2.4841111184E-04 5.2516740496E-05 + 1.5862394779E-04 2.4841111184E-04 5.2516740497E-05 -1.1966925483E-04 1.2396670967E-05 7.3874055078E-05 :F: - -1.2145873317E-02 -8.9103325614E-03 -1.3176922333E-02 - -1.2141591161E-02 -8.5159326664E-03 -1.3004174139E-02 - -1.3410567015E-02 -9.0362118706E-03 -1.2660104574E-02 - -1.1554820682E-02 -8.0079465693E-03 -1.1279054333E-02 - -1.3303050293E-02 -8.9382619969E-03 -1.2616539433E-02 - -1.1963890010E-02 -1.0323494520E-02 -1.3401427266E-02 - -7.7117898632E-03 -7.0891805606E-03 -1.2547129492E-02 - -1.2104198071E-02 -1.0169461070E-02 -1.5398941705E-02 - -1.3414629101E-02 -9.5296599714E-03 -1.3295690158E-02 - -3.3889164319E-03 -1.2670416261E-02 -3.5474569092E-03 - -5.5839481321E-03 -1.3170251769E-02 -4.5622067594E-03 - -5.5001998550E-03 -1.2543492982E-02 -6.0150171524E-03 - -7.2450275078E-03 -1.3480946546E-02 -7.2846636320E-03 - -8.6357914111E-03 -1.6104202740E-02 -7.2784458348E-03 - -3.5091852461E-03 -1.2158273084E-02 -3.6244804694E-03 - -3.8914468276E-03 -1.2410182335E-02 -5.4370434870E-03 - -3.2045087550E-03 -1.4432045450E-02 -6.9574980189E-03 - -4.1769060832E-03 -1.3816081421E-02 -4.9518997231E-03 - 5.6023150931E-03 1.3705840762E-02 5.8858319712E-03 - 6.4942242671E-03 1.4503169118E-02 6.2845563335E-03 - 6.0143049003E-03 1.4124901523E-02 8.1228316803E-03 - 5.9772221240E-03 1.3980188059E-02 7.3669689050E-03 - 5.5763903165E-03 1.4707015701E-02 7.6853649255E-03 - 5.5415653148E-03 1.4501593462E-02 6.6234431510E-03 - 3.9009764158E-03 1.1550469332E-02 5.2042488795E-03 - 7.4028551441E-03 1.5014178138E-02 6.4585257471E-03 - 4.7415165319E-03 1.2952168181E-02 7.0967095398E-03 - 1.0633560178E-02 7.7934651496E-03 9.9014932548E-03 - 1.0691784676E-02 7.6656216098E-03 1.1746275017E-02 - 1.1820046100E-02 8.2714020920E-03 1.2256450933E-02 - 1.2403383992E-02 1.0764967850E-02 1.1817354135E-02 - 1.2921296926E-02 1.1937552286E-02 1.6240315488E-02 - 9.6428014540E-03 7.4213556575E-03 1.0258192165E-02 - 1.0309790371E-02 7.5455123037E-03 1.0433778527E-02 - 1.1784658051E-02 7.5548036147E-03 1.1538018686E-02 - 1.1427647905E-02 7.3121695350E-03 1.2118336081E-02 + -1.2145873319E-02 -8.9103325649E-03 -1.3176922335E-02 + -1.2141591160E-02 -8.5159326649E-03 -1.3004174140E-02 + -1.3410567014E-02 -9.0362118702E-03 -1.2660104573E-02 + -1.1554820678E-02 -8.0079465688E-03 -1.1279054331E-02 + -1.3303050293E-02 -8.9382619951E-03 -1.2616539431E-02 + -1.1963890012E-02 -1.0323494525E-02 -1.3401427268E-02 + -7.7117898602E-03 -7.0891805580E-03 -1.2547129492E-02 + -1.2104198072E-02 -1.0169461073E-02 -1.5398941709E-02 + -1.3414629103E-02 -9.5296599682E-03 -1.3295690156E-02 + -3.3889164301E-03 -1.2670416260E-02 -3.5474569059E-03 + -5.5839481337E-03 -1.3170251769E-02 -4.5622067582E-03 + -5.5001998550E-03 -1.2543492980E-02 -6.0150171545E-03 + -7.2450275097E-03 -1.3480946546E-02 -7.2846636369E-03 + -8.6357914155E-03 -1.6104202740E-02 -7.2784458345E-03 + -3.5091852426E-03 -1.2158273084E-02 -3.6244804668E-03 + -3.8914468277E-03 -1.2410182332E-02 -5.4370434876E-03 + -3.2045087513E-03 -1.4432045455E-02 -6.9574980184E-03 + -4.1769060840E-03 -1.3816081419E-02 -4.9518997210E-03 + 5.6023150941E-03 1.3705840762E-02 5.8858319724E-03 + 6.4942242677E-03 1.4503169119E-02 6.2845563360E-03 + 6.0143048998E-03 1.4124901522E-02 8.1228316806E-03 + 5.9772221277E-03 1.3980188060E-02 7.3669689056E-03 + 5.5763903136E-03 1.4707015698E-02 7.6853649245E-03 + 5.5415653156E-03 1.4501593463E-02 6.6234431527E-03 + 3.9009764146E-03 1.1550469331E-02 5.2042488778E-03 + 7.4028551455E-03 1.5014178141E-02 6.4585257451E-03 + 4.7415165309E-03 1.2952168179E-02 7.0967095410E-03 + 1.0633560177E-02 7.7934651503E-03 9.9014932537E-03 + 1.0691784675E-02 7.6656216088E-03 1.1746275015E-02 + 1.1820046101E-02 8.2714020927E-03 1.2256450933E-02 + 1.2403383992E-02 1.0764967852E-02 1.1817354131E-02 + 1.2921296927E-02 1.1937552286E-02 1.6240315492E-02 + 9.6428014527E-03 7.4213556580E-03 1.0258192162E-02 + 1.0309790372E-02 7.5455123039E-03 1.0433778528E-02 + 1.1784658053E-02 7.5548036162E-03 1.1538018686E-02 + 1.1427647903E-02 7.3121695319E-03 1.2118336082E-02 :LATVEC_SCALE: 3.0961102730E+01 3.0961102730E+01 2.0640735153E+01 :STRIO: - -6.8131725106E-01 4.6697571077E-02 -9.4140580681E-02 + -6.8131725106E-01 4.6697571077E-02 -9.4140580682E-02 4.6697571077E-02 -6.7532043667E-01 -1.3118283415E-01 - -9.4140580681E-02 -1.3118283415E-01 -6.1670860205E-01 + -9.4140580682E-02 -1.3118283415E-01 -6.1670860205E-01 :STRESS: - -1.5693526045E+01 -5.1646928799E+00 -3.9517547433E+00 - -5.1646928799E+00 -8.7044606786E+00 -4.6890373590E+00 + -1.5693526044E+01 -5.1646928799E+00 -3.9517547433E+00 + -5.1646928799E+00 -8.7044606785E+00 -4.6890373590E+00 -3.9517547433E+00 -4.6890373590E+00 -1.5383314063E+01 -:PRESIO: 6.5778209659E-01 -:PRES: 1.3260433596E+01 +:PRESIO: 6.5778209660E-01 +:PRES: 1.3260433595E+01 :PRESIG: 6.7608630189E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9865465680E+02 1.2172455095E+00 -:TENST: -3.2422558224E+00 8.8005203368E-07 -:KENST: 4.6120537094E-03 5.6215646010E-06 -:FENST: -3.2468678761E+00 4.7993769529E-06 -:UENST: -3.2459660322E+00 4.2415730654E-06 -:TSENST: -9.0184391658E-04 5.6550432097E-07 -:AVGV: - 4.6174707143E-04 - 3.3451006358E-04 -:MAXV: - 6.9821110118E-04 - 6.4219980440E-04 :MIND: Si - Si: 7.2005259087E+00 Al - Al: 7.2082425753E+00 Si - Al: 4.2387345271E+00 :MDSTEP: 4 -:MDTM: 6.55 +:MDTM: 13.95 :TWIST: 0 :TEL: 1000 -:TIO: 994.944318351781 +:TIO: 994.944318354926 :TEN: -3.2422581903E+00 -:KEN: 4.5949183763E-03 +:KEN: 4.5949183764E-03 :KENIG: 4.7262017585E-03 :FEN: -3.2468531086E+00 :UEN: -3.2459523863E+00 :TSEN: -9.0072231195E-04 -:NPT_NP_HAMIL: 4.0274803752E-06 +:NPT_NP_HAMIL: 4.0274804297E-06 :R: 1.0795248655E-01 1.3321406778E-01 1.3863503018E-01 5.2693199870E+00 5.2640354370E+00 1.4132086677E-01 @@ -534,120 +494,107 @@ Si - Al: 4.2387345271E+00 1.2856668037E+01 1.8078250721E+01 1.8017446549E+01 1.8004260401E+01 2.3227940870E+01 1.8018507385E+01 :V: - -1.2294318165E-05 4.9847933740E-04 2.9412577495E-04 + -1.2294318166E-05 4.9847933741E-04 2.9412577495E-04 1.8301875071E-05 -8.7149643461E-05 3.4836411700E-04 4.3798849124E-04 -2.9329699651E-04 -2.2362249266E-04 -2.3659551455E-04 -7.2265264341E-05 -3.2087694673E-04 - 1.8955252880E-04 3.0269549778E-04 -3.3681058413E-05 - -1.2823354232E-04 2.7736848925E-04 -5.1999466831E-05 + 1.8955252881E-04 3.0269549778E-04 -3.3681058412E-05 + 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6.3555459947E-04 :MIND: Si - Si: 7.1888418027E+00 Al - Al: 7.2004059542E+00 Si - Al: 4.2224552185E+00 :MDSTEP: 5 -:MDTM: 7.33 +:MDTM: 10.01 :TWIST: 0 :TEL: 1000 -:TIO: 993.20610897038 +:TIO: 993.206108979272 :TEN: -3.2422557896E+00 :KEN: 4.5868908616E-03 :KENIG: 4.7179448862E-03 :FEN: -3.2468426804E+00 :UEN: -3.2459422541E+00 -:TSEN: -9.0042633270E-04 -:NPT_NP_HAMIL: 6.0459889856E-06 +:TSEN: -9.0042633269E-04 +:NPT_NP_HAMIL: 6.0459887700E-06 :R: 1.0768870538E-01 1.4142176182E-01 1.4343740007E-01 5.2698065446E+00 5.2627955275E+00 1.4702244685E-01 @@ -686,120 +633,107 @@ Si - Al: 4.2224552185E+00 1.2860035008E+01 1.8083302019E+01 1.8019295440E+01 1.8003254988E+01 2.3229321991E+01 1.8020717911E+01 :V: - -1.6274790968E-05 4.9641204697E-04 2.9028003725E-04 + -1.6274790969E-05 4.9641204697E-04 2.9028003725E-04 1.4381236602E-05 -9.0102769588E-05 3.4469949876E-04 4.3424637906E-04 -2.9686267157E-04 -2.2818497534E-04 - -2.4067652019E-04 -7.4955617363E-05 -3.2494420695E-04 - 1.8540757161E-04 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6.9135092317E-03 1.3911334245E-02 7.7639676900E-03 + 6.0310565894E-03 1.5204671803E-02 8.4876276965E-03 + 6.0673515989E-03 1.4912579799E-02 6.2524945204E-03 + 2.1071454132E-03 9.8663799543E-03 4.3987896642E-03 + 8.9555979790E-03 1.6691174429E-02 6.9698696625E-03 + 3.6339823428E-03 1.2549456494E-02 8.1557557096E-03 + 9.6871378776E-03 7.2308517290E-03 7.8664704542E-03 + 9.6604615302E-03 6.7980095135E-03 1.1637103994E-02 + 1.2029040244E-02 8.1110665179E-03 1.2538574688E-02 + 1.3916231953E-02 1.2253135654E-02 1.0793928895E-02 + 1.5119700344E-02 1.4629068023E-02 1.9831098633E-02 + 8.4788813334E-03 5.6866041959E-03 7.7264196796E-03 + 9.0620079443E-03 6.7209678094E-03 8.9405264404E-03 + 1.1851834178E-02 6.5987346415E-03 1.1176803948E-02 + 1.1186384025E-02 6.1803714187E-03 1.2210625764E-02 :LATVEC_SCALE: 3.0963666322E+01 3.0963666322E+01 2.0642444215E+01 :STRIO: - -6.8078105701E-01 4.9857011836E-02 -9.3832333936E-02 - 4.9857011836E-02 -6.7325835831E-01 -1.2992099844E-01 + -6.8078105701E-01 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7.1927235602E+00 Si - Al: 4.2064594962E+00 :MDSTEP: 6 -:MDTM: 7.54 +:MDTM: 11.38 :TWIST: 0 :TEL: 1000 -:TIO: 992.323501286347 +:TIO: 992.323501288495 :TEN: -3.2422476547E+00 :KEN: 4.5828147437E-03 -:KENIG: 4.7137523078E-03 +:KENIG: 4.7137523079E-03 :FEN: -3.2468304694E+00 :UEN: -3.2459301815E+00 -:TSEN: -9.0028791103E-04 -:NPT_NP_HAMIL: 8.0633272939E-06 +:TSEN: -9.0028791102E-04 +:NPT_NP_HAMIL: 8.0633272419E-06 :R: 1.0735970378E-01 1.4959945919E-01 1.4817832755E-01 5.2702886717E+00 5.2615659932E+00 1.5266645368E-01 @@ -838,120 +772,107 @@ Si - Al: 4.2064594962E+00 1.2863622566E+01 1.8088608197E+01 1.8021416403E+01 1.8002514774E+01 2.3231005671E+01 1.8023207134E+01 :V: - -2.0306311232E-05 4.9470804628E-04 2.8658273578E-04 - 1.0444476766E-05 -9.3182494411E-05 3.4125714184E-04 + -2.0306311233E-05 4.9470804628E-04 2.8658273577E-04 + 1.0444476765E-05 -9.3182494410E-05 3.4125714184E-04 4.3070039269E-04 -3.0081870134E-04 -2.3302505582E-04 - -2.4489798486E-04 -7.7689330542E-05 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5.3449817975E-03 1.4433458130E-02 5.6002869248E-03 + 7.4677930624E-03 1.6199191374E-02 6.7372409759E-03 + 6.4673018619E-03 1.5337200876E-02 1.1045517355E-02 + 7.3535025751E-03 1.3867051673E-02 7.9471728298E-03 + 6.2482701592E-03 1.5430365256E-02 8.8750650495E-03 + 6.3187663006E-03 1.5095484805E-02 6.0365563058E-03 + 1.2360517389E-03 9.0312161095E-03 4.0319663796E-03 + 9.7249806243E-03 1.7515718558E-02 7.2299187979E-03 + 3.0441960136E-03 1.2300775166E-02 8.6912496745E-03 + 9.1946912281E-03 6.9579579064E-03 6.8351837811E-03 + 9.1228747752E-03 6.3557619412E-03 1.1573304703E-02 + 1.2113603579E-02 8.0211058140E-03 1.2650280867E-02 + 1.4646995853E-02 1.2973907145E-02 1.0266750993E-02 + 1.6282063096E-02 1.5994544070E-02 2.1637360400E-02 + 7.9048052027E-03 4.8437146705E-03 6.4543653083E-03 + 8.4446151720E-03 6.3204273316E-03 8.2001300506E-03 + 1.1866471704E-02 6.1147702744E-03 1.0971665405E-02 + 1.1045998801E-02 5.6117409265E-03 1.2225994271E-02 :LATVEC_SCALE: 3.0965485734E+01 3.0965485734E+01 2.0643657156E+01 :STRIO: - -6.8108482569E-01 5.1853417904E-02 -9.3619835141E-02 - 5.1853417904E-02 -6.7369049846E-01 -1.2942702231E-01 - -9.3619835141E-02 -1.2942702231E-01 -6.1791621831E-01 + -6.8108482569E-01 5.1853417904E-02 -9.3619835140E-02 + 5.1853417904E-02 -6.7369049846E-01 -1.2942702230E-01 + -9.3619835140E-02 -1.2942702230E-01 -6.1791621830E-01 :STRESS: - -1.5660213674E+01 -5.1245858015E+00 -4.0047888296E+00 - -5.1245858015E+00 -8.6778814059E+00 -4.6819975694E+00 - -4.0047888296E+00 -4.6819975694E+00 -1.5374528671E+01 -:PRESIO: 6.5756384749E-01 -:PRES: 1.3237541250E+01 + -1.5660213675E+01 -5.1245858015E+00 -4.0047888297E+00 + -5.1245858015E+00 -8.6778814063E+00 -4.6819975694E+00 + -4.0047888297E+00 -4.6819975694E+00 -1.5374528672E+01 +:PRESIO: 6.5756384748E-01 +:PRES: 1.3237541251E+01 :PRESIG: 6.7259435998E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9607298317E+02 2.8281808752E+00 -:TENST: -3.2422548503E+00 3.3906609186E-06 -:KENST: 4.6001308517E-03 1.3061294019E-05 -:FENST: -3.2468549811E+00 1.4852384367E-05 -:UENST: -3.2459538198E+00 1.4118439362E-05 -:TSENST: -9.0116138423E-04 8.0135065975E-07 -:AVGV: - 4.6082220772E-04 - 3.3661603116E-04 -:MAXV: - 7.0708242219E-04 - 6.2159207931E-04 :MIND: Si - Si: 7.1659467450E+00 Al - Al: 7.1851958777E+00 Si - Al: 4.1907584366E+00 :MDSTEP: 7 -:MDTM: 7.38 +:MDTM: 10.39 :TWIST: 0 :TEL: 1000 -:TIO: 992.4817198768 +:TIO: 992.481719869189 :TEN: -3.2422329735E+00 :KEN: 4.5835454394E-03 :KENIG: 4.7145038805E-03 :FEN: -3.2468165190E+00 :UEN: -3.2459162149E+00 :TSEN: -9.0030407262E-04 -:NPT_NP_HAMIL: 1.0053392253E-05 +:NPT_NP_HAMIL: 1.0053392122E-05 :R: 1.0696461538E-01 1.5775290427E-01 1.5286017541E-01 5.2707648614E+00 5.2603435153E+00 1.5825639249E-01 @@ -990,125 +911,112 @@ Si - Al: 4.1907584366E+00 1.2867430460E+01 1.8094166179E+01 1.8023805056E+01 1.8002033093E+01 2.3232983468E+01 1.8025972260E+01 :V: - -2.4390639774E-05 4.9331612854E-04 2.8300637940E-04 - 6.4902050994E-06 -9.6381215794E-05 3.3800116799E-04 + -2.4390639775E-05 4.9331612854E-04 2.8300637940E-04 + 6.4902050991E-06 -9.6381215792E-05 3.3800116798E-04 4.2730572085E-04 -3.0514036130E-04 -2.3812338063E-04 - -2.4923803641E-04 -8.0462794825E-05 -3.3346862576E-04 - 1.7703860053E-04 2.9584111794E-04 -4.6499000164E-05 + -2.4923803640E-04 -8.0462794824E-05 -3.3346862575E-04 + 1.7703860053E-04 2.9584111794E-04 -4.6499000163E-05 -1.4071345193E-04 2.6771618753E-04 -6.6517408463E-05 - -5.6543610803E-04 -3.9720316560E-04 1.6358182405E-04 - 9.0574552430E-06 1.0147108621E-04 2.4576318536E-04 - 2.9389736743E-04 -3.2004881263E-04 7.8676613068E-05 - -3.1542920023E-04 -1.3183838656E-05 -4.3619652272E-04 - 6.0131855627E-06 1.8229341266E-05 -2.2164376037E-04 - 6.0690163427E-05 -3.2589335878E-04 2.9397475446E-04 - 3.7240906221E-04 -2.8831331138E-05 2.5296484403E-04 - 5.3421920692E-04 2.4143860921E-04 -4.8910403065E-05 - -4.8986651806E-04 4.0649423857E-04 -2.1287730826E-04 - 3.8425248338E-05 -5.7894225774E-04 -4.9593716261E-05 - -2.2705428147E-04 4.1912722602E-04 -3.1359573280E-05 + -5.6543610802E-04 -3.9720316559E-04 1.6358182405E-04 + 9.0574552420E-06 1.0147108621E-04 2.4576318535E-04 + 2.9389736743E-04 -3.2004881262E-04 7.8676613068E-05 + -3.1542920022E-04 -1.3183838656E-05 -4.3619652271E-04 + 6.0131855616E-06 1.8229341266E-05 -2.2164376037E-04 + 6.0690163426E-05 -3.2589335878E-04 2.9397475446E-04 + 3.7240906221E-04 -2.8831331137E-05 2.5296484403E-04 + 5.3421920691E-04 2.4143860920E-04 -4.8910403065E-05 + -4.8986651805E-04 4.0649423856E-04 -2.1287730826E-04 + 3.8425248338E-05 -5.7894225774E-04 -4.9593716262E-05 + -2.2705428146E-04 4.1912722602E-04 -3.1359573279E-05 -1.0397698173E-04 1.0372489864E-05 -3.0758794813E-04 1.3442861314E-04 1.4316106405E-04 1.5327979264E-04 - -1.3053731321E-04 3.8192651669E-05 -4.5126606321E-05 - 2.0838978272E-04 -2.8051710440E-04 -4.8810975068E-04 - -1.1876284522E-04 -6.8158117756E-05 -1.8700282876E-04 - -4.8240314662E-05 -1.1748703943E-04 1.7780849961E-04 - -2.5609525492E-04 8.0146629938E-05 -9.6502607528E-05 + -1.3053731321E-04 3.8192651669E-05 -4.5126606319E-05 + 2.0838978271E-04 -2.8051710440E-04 -4.8810975068E-04 + -1.1876284522E-04 -6.8158117754E-05 -1.8700282876E-04 + -4.8240314663E-05 -1.1748703943E-04 1.7780849961E-04 + -2.5609525492E-04 8.0146629937E-05 -9.6502607527E-05 1.7285386875E-04 2.5087158513E-04 1.5784686311E-04 - -5.0118893198E-04 -3.4492856680E-05 3.1242922718E-05 - 2.0211563623E-04 -1.9620268089E-04 -3.2340216902E-04 + -5.0118893198E-04 -3.4492856679E-05 3.1242922718E-05 + 2.0211563623E-04 -1.9620268088E-04 -3.2340216901E-04 3.9528841206E-05 -2.1130564105E-04 3.3917141676E-04 - 2.9961008794E-04 -1.2013204641E-04 9.1700284537E-05 + 2.9961008794E-04 -1.2013204641E-04 9.1700284536E-05 -1.6809403949E-04 1.7332594444E-04 2.2442336636E-04 - -4.5504517422E-05 -2.4917770570E-07 1.2087342968E-04 - -6.3381189166E-05 -3.6931710844E-04 -4.8669972948E-04 - 1.5776892463E-04 3.1103631645E-04 3.9309152179E-04 - 2.4490036633E-04 7.5523267246E-06 1.2868252063E-04 - 1.7611763736E-04 2.5997518597E-04 6.8256421504E-05 - -1.0555354495E-04 2.1265214607E-05 9.1056214410E-05 + -4.5504517421E-05 -2.4917770424E-07 1.2087342967E-04 + -6.3381189166E-05 -3.6931710844E-04 -4.8669972947E-04 + 1.5776892463E-04 3.1103631645E-04 3.9309152178E-04 + 2.4490036633E-04 7.5523267248E-06 1.2868252063E-04 + 1.7611763736E-04 2.5997518596E-04 6.8256421504E-05 + -1.0555354495E-04 2.1265214606E-05 9.1056214409E-05 :F: -1.2424447793E-02 -1.0146927513E-02 -1.4553694281E-02 - -1.2330593672E-02 -8.8984546778E-03 -1.4132697057E-02 - -1.5902477546E-02 -1.0246645611E-02 -1.3230472893E-02 - -1.0306687944E-02 -7.5712295158E-03 -9.0423788077E-03 + -1.2330593673E-02 -8.8984546774E-03 -1.4132697057E-02 + -1.5902477547E-02 -1.0246645611E-02 -1.3230472892E-02 + -1.0306687943E-02 -7.5712295154E-03 -9.0423788083E-03 -1.5531265568E-02 -1.0234062779E-02 -1.3072955366E-02 -1.1432209877E-02 -1.4132246620E-02 -1.5398306834E-02 - -5.9944115107E-04 -2.9151102459E-03 -1.1476626881E-02 + -5.9944115044E-04 -2.9151102453E-03 -1.1476626881E-02 -1.3856179344E-02 -1.2326220317E-02 -1.9514358861E-02 -1.7423795426E-02 -1.0047414318E-02 -1.3229890532E-02 - 3.8835259782E-04 -1.1430843154E-02 6.1696278748E-04 - -6.1408431546E-03 -1.2585359024E-02 -2.4225034080E-03 - -5.6230102118E-03 -1.0515959734E-02 -6.9471346852E-03 - -1.0777727644E-02 -1.3767810204E-02 -1.0570729712E-02 + 3.8835259806E-04 -1.1430843153E-02 6.1696278755E-04 + -6.1408431552E-03 -1.2585359023E-02 -2.4225034073E-03 + -5.6230102126E-03 -1.0515959734E-02 -6.9471346846E-03 + -1.0777727643E-02 -1.3767810204E-02 -1.0570729713E-02 -1.5469388643E-02 -2.1885155930E-02 -1.1187566069E-02 - 3.5671365356E-04 -9.8589086777E-03 2.7645580149E-05 - -2.8197186430E-03 -8.7137127035E-03 -3.2763190982E-03 - -7.7783236650E-04 -1.4640704663E-02 -7.5241179077E-03 - -3.2690080868E-03 -1.2653850300E-02 -1.8086191737E-03 - 5.2238020581E-03 1.4661184136E-02 5.4883422490E-03 - 7.7748689884E-03 1.6736451161E-02 6.8707524244E-03 - 6.6255552937E-03 1.5712630366E-02 1.1966591583E-02 - 7.7744666064E-03 1.3817096129E-02 8.1208369318E-03 - 6.4578925671E-03 1.5640236750E-02 9.2516237629E-03 - 6.5618661517E-03 1.5262201540E-02 5.7992359983E-03 - 3.8328219336E-04 8.2015786631E-03 3.6903176992E-03 - 1.0488102366E-02 1.8328766063E-02 7.4907893083E-03 - 2.4302711174E-03 1.2018762114E-02 9.2301923597E-03 - 8.6908624752E-03 6.6925984731E-03 5.7958762518E-03 - 8.5707885564E-03 5.9084502924E-03 1.1503957196E-02 - 1.2185384619E-02 7.9255836419E-03 1.2743327560E-02 - 1.5359630743E-02 1.3677944665E-02 9.7272010366E-03 + 3.5671365342E-04 -9.8589086784E-03 2.7645580283E-05 + -2.8197186425E-03 -8.7137127027E-03 -3.2763190985E-03 + -7.7783236642E-04 -1.4640704663E-02 -7.5241179077E-03 + -3.2690080870E-03 -1.2653850300E-02 -1.8086191737E-03 + 5.2238020581E-03 1.4661184136E-02 5.4883422487E-03 + 7.7748689879E-03 1.6736451161E-02 6.8707524247E-03 + 6.6255552935E-03 1.5712630366E-02 1.1966591583E-02 + 7.7744666068E-03 1.3817096129E-02 8.1208369312E-03 + 6.4578925671E-03 1.5640236750E-02 9.2516237628E-03 + 6.5618661518E-03 1.5262201539E-02 5.7992359981E-03 + 3.8328219344E-04 8.2015786633E-03 3.6903176990E-03 + 1.0488102366E-02 1.8328766063E-02 7.4907893085E-03 + 2.4302711173E-03 1.2018762114E-02 9.2301923597E-03 + 8.6908624753E-03 6.6925984734E-03 5.7958762515E-03 + 8.5707885560E-03 5.9084502923E-03 1.1503957197E-02 + 1.2185384619E-02 7.9255836417E-03 1.2743327560E-02 + 1.5359630743E-02 1.3677944665E-02 9.7272010361E-03 1.7479885569E-02 1.7370591970E-02 2.3447760055E-02 - 7.3370120394E-03 4.0183982224E-03 5.1795181703E-03 - 7.8334357638E-03 5.9293276826E-03 7.4657963262E-03 - 1.1868616731E-02 5.6273148410E-03 1.0750587855E-02 - 1.0893836980E-02 5.0414992758E-03 1.2221056431E-02 + 7.3370120396E-03 4.0183982221E-03 5.1795181700E-03 + 7.8334357638E-03 5.9293276826E-03 7.4657963259E-03 + 1.1868616730E-02 5.6273148408E-03 1.0750587856E-02 + 1.0893836980E-02 5.0414992759E-03 1.2221056432E-02 :LATVEC_SCALE: 3.0967654131E+01 3.0967654131E+01 2.0645102754E+01 :STRIO: - -6.8168351460E-01 5.4122996102E-02 -9.3361238244E-02 - 5.4122996102E-02 -6.7501636628E-01 -1.2901804112E-01 - -9.3361238244E-02 -1.2901804112E-01 -6.1922550663E-01 + -6.8168351458E-01 5.4122996101E-02 -9.3361238242E-02 + 5.4122996101E-02 -6.7501636626E-01 -1.2901804112E-01 + -9.3361238242E-02 -1.2901804112E-01 -6.1922550662E-01 :STRESS: - -1.5641152892E+01 -5.1024613299E+00 -4.0110810640E+00 - -5.1024613299E+00 -8.6690009860E+00 -4.6724630614E+00 - -4.0110810640E+00 -4.6724630614E+00 -1.5365823143E+01 -:PRESIO: 6.5864179583E-01 -:PRES: 1.3225325674E+01 -:PRESIG: 6.7256029963E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9555994555E+02 2.9043406246E+00 -:TENST: -3.2422517250E+00 8.2739963883E-06 -:KENST: 4.5977615071E-03 1.3413020066E-05 -:FENST: -3.2468494865E+00 1.9241317327E-05 -:UENST: -3.2459484476E+00 1.8547582544E-05 -:TSENST: -9.0103891115E-04 8.0026449928E-07 -:AVGV: - 4.6089729057E-04 - 3.3768354326E-04 -:MAXV: - 7.1010376720E-04 - 6.1423849472E-04 + -1.5641152892E+01 -5.1024613299E+00 -4.0110810639E+00 + -5.1024613299E+00 -8.6690009859E+00 -4.6724630614E+00 + -4.0110810639E+00 -4.6724630614E+00 -1.5365823143E+01 +:PRESIO: 6.5864179582E-01 +:PRES: 1.3225325673E+01 +:PRESIG: 6.7256029962E-01 :MIND: Si - Si: 7.1547296941E+00 Al - Al: 7.1778233879E+00 Si - Al: 4.1753638754E+00 :MDSTEP: 8 -:MDTM: 7.30 +:MDTM: 9.22 :TWIST: 0 :TEL: 1000 -:TIO: 993.497806745369 +:TIO: 993.497806725819 :TEN: -3.2422126240E+00 -:KEN: 4.5882379997E-03 -:KENIG: 4.7193305140E-03 +:KEN: 4.5882379996E-03 +:KENIG: 4.7193305139E-03 :FEN: -3.2468008620E+00 :UEN: -3.2459003918E+00 -:TSEN: -9.0047020890E-04 -:NPT_NP_HAMIL: 1.1982813228E-05 +:TSEN: -9.0047020889E-04 +:NPT_NP_HAMIL: 1.1982813287E-05 :R: 1.0650258760E-01 1.6588635150E-01 1.5748449366E-01 5.2712333562E+00 5.2591248044E+00 1.6379474663E-01 1.0482562740E+01 1.0397879794E+01 9.7429520923E-02 - 8.0531504579E-02 5.2562500974E+00 5.2428037961E+00 + 8.0531504580E-02 5.2562500974E+00 5.2428037961E+00 5.2910104786E+00 1.0460866887E+01 5.2760146096E+00 1.0416978540E+01 1.5620529470E+01 5.2738134799E+00 1.5528760146E+01 2.5876712379E+01 1.0472164174E+01 @@ -1142,120 +1050,107 @@ Si - Al: 4.1753638754E+00 1.2871457407E+01 1.8099971373E+01 1.8026456030E+01 1.8001802813E+01 2.3235245873E+01 1.8029009429E+01 :V: - -2.8523753863E-05 4.9210926766E-04 2.7948148045E-04 - 2.5180171638E-06 -9.9674808795E-05 3.3484519939E-04 - 4.2395304292E-04 -3.0975334592E-04 -2.4342104209E-04 - -2.5363428832E-04 -8.3258621291E-05 -3.3781068608E-04 - 1.7274885810E-04 2.9377158732E-04 -5.0935883461E-05 - -1.4501622648E-04 2.6426338459E-04 -7.1793139397E-05 - -5.6801972570E-04 -3.9982705759E-04 1.6055040407E-04 - 4.6012684963E-06 9.7901646752E-05 2.4047185456E-04 + -2.8523753863E-05 4.9210926765E-04 2.7948148044E-04 + 2.5180171634E-06 -9.9674808793E-05 3.3484519938E-04 + 4.2395304291E-04 -3.0975334591E-04 -2.4342104208E-04 + -2.5363428831E-04 -8.3258621289E-05 -3.3781068608E-04 + 1.7274885810E-04 2.9377158731E-04 -5.0935883459E-05 + -1.4501622648E-04 2.6426338458E-04 -7.1793139397E-05 + -5.6801972569E-04 -3.9982705758E-04 1.6055040406E-04 + 4.6012684952E-06 9.7901646748E-05 2.4047185456E-04 2.8948752699E-04 -3.2466016741E-04 7.4717739514E-05 - -3.1663603917E-04 -1.6947309353E-05 -4.3783949586E-04 - 4.0467197011E-06 1.4224118660E-05 -2.2336606356E-04 - 5.9122695159E-05 -3.3068138865E-04 2.9296350177E-04 - 3.7048671413E-04 -3.3418948398E-05 2.5060494211E-04 + -3.1663603917E-04 -1.6947309352E-05 -4.3783949586E-04 + 4.0467196997E-06 1.4224118660E-05 -2.2336606355E-04 + 5.9122695157E-05 -3.3068138865E-04 2.9296350177E-04 + 3.7048671413E-04 -3.3418948397E-05 2.5060494211E-04 5.3145875746E-04 2.3536000215E-04 -5.2745921379E-05 - -4.9182068278E-04 4.0501394577E-04 -2.1376782762E-04 - 3.7672991761E-05 -5.8421492866E-04 -5.0865991186E-05 - -2.2826597262E-04 4.1614926568E-04 -3.3932638834E-05 - -1.0547667495E-04 6.3118529441E-06 -3.0947427532E-04 + 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-8.9601728780E-03 -1.4379436276E-02 + -1.2464331352E-02 -1.0448044993E-02 -1.4835609497E-02 + -1.2323596955E-02 -8.9601728784E-03 -1.4379436277E-02 -1.6486423338E-02 -1.0525752377E-02 -1.3329767687E-02 - -9.9587549818E-03 -7.4569214310E-03 -8.4452845812E-03 + -9.9587549825E-03 -7.4569214317E-03 -8.4452845807E-03 -1.6039647067E-02 -1.0529056411E-02 -1.3159572494E-02 -1.1278046552E-02 -1.5036608617E-02 -1.5821139374E-02 - 1.1850978963E-03 -1.8578213056E-03 -1.1308681815E-02 - -1.4270998934E-02 -1.2852875244E-02 -2.0510607381E-02 + 1.1850978957E-03 -1.8578213060E-03 -1.1308681815E-02 + -1.4270998934E-02 -1.2852875244E-02 -2.0510607382E-02 -1.8384339716E-02 -1.0138449930E-02 -1.3152816380E-02 - 1.3422611581E-03 -1.1164354365E-02 1.6708201747E-03 - -6.2603327536E-03 -1.2410367177E-02 -1.8858651748E-03 - -5.6179807688E-03 -9.9784738481E-03 -7.1680958617E-03 - -1.1621005484E-02 -1.3834003869E-02 -1.1354149548E-02 + 1.3422611575E-03 -1.1164354366E-02 1.6708201746E-03 + -6.2603327533E-03 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1.1429305880E-02 - 1.2244881006E-02 7.8238464418E-03 1.2817770244E-02 - 1.6053126210E-02 1.4363798004E-02 9.1743129958E-03 + 1.3005527186E-03 -9.3311122426E-03 9.3091792762E-04 + -2.5978093337E-03 -7.7758878610E-03 -2.7402267536E-03 + -1.9622694617E-04 -1.4639977651E-02 -7.6103393936E-03 + -3.0448803642E-03 -1.2335247305E-02 -9.9703270715E-04 + 5.0840785643E-03 1.4880273230E-02 5.3682126113E-03 + 8.0726569376E-03 1.7258589638E-02 6.9939445687E-03 + 6.7853885872E-03 1.6072852700E-02 1.2860214562E-02 + 8.1758280892E-03 1.3761363539E-02 8.2852217870E-03 + 6.6590045323E-03 1.5834677166E-02 9.6158142826E-03 + 6.7961945585E-03 1.5412204493E-02 5.5396879959E-03 + -4.4986254859E-04 7.3786815539E-03 3.3753182780E-03 + 1.1243407610E-02 1.9128470308E-02 7.7508749046E-03 + 1.7914368620E-03 1.1702864052E-02 9.7721380120E-03 + 8.1769334756E-03 6.4357920114E-03 4.7498461781E-03 + 8.0055178136E-03 5.4565591604E-03 1.1429305880E-02 + 1.2244881006E-02 7.8238464419E-03 1.2817770244E-02 + 1.6053126209E-02 1.4363798004E-02 9.1743129963E-03 1.8708299001E-02 1.8755479996E-02 2.5259792568E-02 - 6.7765712768E-03 3.2119050019E-03 3.9034503761E-03 - 7.2288835671E-03 5.5484540232E-03 6.7392252963E-03 - 1.1858702983E-02 5.1369427062E-03 1.0513705108E-02 - 1.0731240474E-02 4.4703851248E-03 1.2197015647E-02 + 6.7765712768E-03 3.2119050023E-03 3.9034503762E-03 + 7.2288835670E-03 5.5484540229E-03 6.7392252963E-03 + 1.1858702983E-02 5.1369427067E-03 1.0513705108E-02 + 1.0731240474E-02 4.4703851247E-03 1.2197015647E-02 :LATVEC_SCALE: 3.0970162576E+01 3.0970162576E+01 2.0646775051E+01 :STRIO: - -6.8223892376E-01 5.6637102489E-02 -9.3015682009E-02 - 5.6637102489E-02 -6.7690646736E-01 -1.2863985796E-01 - -9.3015682009E-02 -1.2863985796E-01 -6.2064527839E-01 + -6.8223892374E-01 5.6637102488E-02 -9.3015682006E-02 + 5.6637102488E-02 -6.7690646734E-01 -1.2863985796E-01 + -9.3015682006E-02 -1.2863985796E-01 -6.2064527838E-01 :STRESS: - -1.5618228244E+01 -5.0759154845E+00 -4.0116632401E+00 - -5.0759154845E+00 -8.6601440276E+00 -4.6592751153E+00 - -4.0116632401E+00 -4.6592751153E+00 -1.5354351611E+01 -:PRESIO: 6.5993022317E-01 + -1.5618228245E+01 -5.0759154845E+00 -4.0116632401E+00 + -5.0759154845E+00 -8.6601440278E+00 -4.6592751153E+00 + -4.0116632401E+00 -4.6592751153E+00 -1.5354351612E+01 +:PRESIO: 6.5993022315E-01 :PRES: 1.3210907961E+01 -:PRESIG: 6.7308527886E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9530217820E+02 2.8010539456E+00 -:TENST: -3.2422468374E+00 1.5070607457E-05 -:KENST: 4.5965710686E-03 1.2936014620E-05 -:FENST: -3.2468434085E+00 2.4136054360E-05 -:UENST: -3.2459424407E+00 2.3528740064E-05 -:TSENST: -9.0096782337E-04 7.7184497721E-07 -:AVGV: - 4.6103443645E-04 - 3.3884536007E-04 -:MAXV: - 7.1294075280E-04 - 6.0644497773E-04 +:PRESIG: 6.7308527885E-01 :MIND: Si - Si: 7.1436638384E+00 Al - Al: 7.1706080309E+00 Si - Al: 4.1602911416E+00 :MDSTEP: 9 -:MDTM: 7.11 +:MDTM: 9.18 :TWIST: 0 :TEL: 1000 -:TIO: 994.883637854573 +:TIO: 994.883637832858 :TEN: -3.2421889033E+00 -:KEN: 4.5946381376E-03 -:KENIG: 4.7259135130E-03 +:KEN: 4.5946381375E-03 +:KENIG: 4.7259135129E-03 :FEN: -3.2467835415E+00 :UEN: -3.2458827613E+00 :TSEN: -9.0078014230E-04 -:NPT_NP_HAMIL: 1.3815870089E-05 +:NPT_NP_HAMIL: 1.3815869983E-05 :R: 1.0597288180E-01 1.7400168171E-01 1.6205154345E-01 5.2716923102E+00 5.2579069440E+00 1.6928239678E-01 @@ -1294,120 +1189,107 @@ Si - Al: 4.1602911416E+00 1.2875701027E+01 1.8106017589E+01 1.8029363228E+01 1.8001816924E+01 2.3237782810E+01 1.8032313942E+01 :V: - -3.2695858368E-05 4.9092860879E-04 2.7592273260E-04 - -1.4690712132E-06 -1.0302940486E-04 3.3168299958E-04 - 4.2050725993E-04 -3.1455899334E-04 -2.4883866908E-04 - -2.5800403986E-04 -8.6051790582E-05 -3.4206728241E-04 - 1.6832030876E-04 2.9167425323E-04 -5.5434173096E-05 + -3.2695858369E-05 4.9092860878E-04 2.7592273260E-04 + -1.4690712136E-06 -1.0302940486E-04 3.3168299958E-04 + 4.2050725993E-04 -3.1455899333E-04 -2.4883866908E-04 + -2.5800403986E-04 -8.6051790581E-05 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Si - Si: 7.1307413616E+00 Al - Al: 7.1635541935E+00 Si - Al: 4.1455607037E+00 :MDSTEP: 10 -:MDTM: 7.12 +:MDTM: 7.62 :TWIST: 0 :TEL: 1000 -:TIO: 996.016917159793 +:TIO: 996.016917140147 :TEN: -3.2421647469E+00 -:KEN: 4.5998719239E-03 -:KENIG: 4.7312968360E-03 +:KEN: 4.5998719238E-03 +:KENIG: 4.7312968359E-03 :FEN: -3.2467646188E+00 :UEN: -3.2458633932E+00 -:TSEN: -9.0122553797E-04 -:NPT_NP_HAMIL: 1.5509855607E-05 +:TSEN: -9.0122553796E-04 +:NPT_NP_HAMIL: 1.5509855489E-05 :R: 1.0537494384E-01 1.8209832795E-01 1.6656030079E-01 5.2721399525E+00 5.2566875603E+00 1.7471861102E-01 @@ -1446,104 +1328,91 @@ Si - Al: 4.1455607037E+00 1.2880157996E+01 1.8112297305E+01 1.8032520110E+01 1.8002068871E+01 2.3240584050E+01 1.8035880533E+01 :V: - -3.6894497617E-05 4.8963827114E-04 2.7226067759E-04 - -5.4641766433E-06 -1.0641252245E-04 3.2842642663E-04 + -3.6894497617E-05 4.8963827113E-04 2.7226067759E-04 + -5.4641766438E-06 -1.0641252245E-04 3.2842642663E-04 4.1685559254E-04 -3.1946768872E-04 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1.6175145839E-02 1.0301393778E-02 - 7.2377758035E-03 1.5658783622E-02 4.9528535624E-03 - -2.0524997142E-03 5.7572940570E-03 2.8293695199E-03 - 1.2723943555E-02 2.0680862483E-02 8.2597427109E-03 - 4.3914432361E-04 1.0965206563E-02 1.0862353805E-02 - 7.1233274788E-03 5.9543150075E-03 2.6416183643E-03 - 6.8377236634E-03 4.5406957758E-03 1.1265708416E-02 - 1.2328715461E-02 7.6048851155E-03 1.2913698620E-02 - 1.7378144286E-02 1.5676956570E-02 8.0240061399E-03 + 3.1547536595E-03 -8.3396416863E-03 2.7134018256E-03 + -2.2202042791E-03 -5.8884103765E-03 -1.6783457876E-03 + 9.3861202663E-04 -1.4584713224E-02 -7.7207798440E-03 + -2.6054522695E-03 -1.1669993961E-02 6.5066066392E-04 + 4.7493555916E-03 1.5289526149E-02 5.1063852776E-03 + 8.6382507916E-03 1.8252263130E-02 7.2079699545E-03 + 7.1042244518E-03 1.6744049651E-02 1.4561259543E-02 + 8.9193396308E-03 1.3634181253E-02 8.5873705876E-03 + 7.0320282498E-03 1.6175145839E-02 1.0301393778E-02 + 7.2377758037E-03 1.5658783622E-02 4.9528535625E-03 + -2.0524997141E-03 5.7572940572E-03 2.8293695201E-03 + 1.2723943555E-02 2.0680862483E-02 8.2597427108E-03 + 4.3914432391E-04 1.0965206563E-02 1.0862353806E-02 + 7.1233274788E-03 5.9543150078E-03 2.6416183645E-03 + 6.8377236637E-03 4.5406957759E-03 1.1265708416E-02 + 1.2328715461E-02 7.6048851158E-03 1.2913698620E-02 + 1.7378144286E-02 1.5676956570E-02 8.0240061400E-03 2.1233979016E-02 2.1539079192E-02 2.8873664453E-02 - 5.6817775797E-03 1.6605580480E-03 1.3535964245E-03 - 6.0459003074E-03 4.8218259581E-03 5.3160611135E-03 - 1.1803661053E-02 4.1500627836E-03 9.9950971445E-03 - 1.0379178157E-02 3.3273060912E-03 1.2093589891E-02 + 5.6817775798E-03 1.6605580485E-03 1.3535964246E-03 + 6.0459003074E-03 4.8218259583E-03 5.3160611139E-03 + 1.1803661053E-02 4.1500627841E-03 9.9950971447E-03 + 1.0379178157E-02 3.3273060913E-03 1.2093589891E-02 :LATVEC_SCALE: 3.0976161246E+01 3.0976161246E+01 2.0650774164E+01 :STRIO: - -6.8156816005E-01 6.2224845881E-02 -9.1871762376E-02 - 6.2224845881E-02 -6.8075551213E-01 -1.2771406639E-01 - -9.1871762376E-02 -1.2771406639E-01 -6.2231648768E-01 + -6.8156816004E-01 6.2224845880E-02 -9.1871762375E-02 + 6.2224845880E-02 -6.8075551212E-01 -1.2771406639E-01 + -9.1871762375E-02 -1.2771406639E-01 -6.2231648767E-01 :STRESS: - -1.5561112202E+01 -5.0094785695E+00 -3.9956727209E+00 - -5.0094785695E+00 -8.6425997160E+00 -4.6218628787E+00 - -3.9956727209E+00 -4.6218628787E+00 -1.5323403706E+01 -:PRESIO: 6.6154671995E-01 -:PRES: 1.3175705208E+01 -:PRESIG: 6.7439999873E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9533179806E+02 2.5188187725E+00 -:TENST: -3.2422328349E+00 3.1545979969E-05 -:KENST: 4.5967078611E-03 1.1632577272E-05 -:FENST: -3.2468295428E+00 3.5397331259E-05 -:UENST: -3.2459285680E+00 3.5091953039E-05 -:TSENST: -9.0097482672E-04 6.9764660688E-07 -:AVGV: - 4.6093490700E-04 - 3.4105109267E-04 -:MAXV: - 7.1714263338E-04 - 5.9258123694E-04 + -1.5561112203E+01 -5.0094785695E+00 -3.9956727209E+00 + -5.0094785695E+00 -8.6425997166E+00 -4.6218628788E+00 + -3.9956727209E+00 -4.6218628788E+00 -1.5323403707E+01 +:PRESIO: 6.6154671994E-01 +:PRES: 1.3175705209E+01 +:PRESIG: 6.7439999872E-01 :MIND: Si - Si: 7.1139027043E+00 Al - Al: 7.1566688457E+00 diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout index 0396b1dc..f9ef5d0c 100644 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout +++ b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 20:06:17 2023 * +* Start time: Mon Jun 24 20:00:43 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -112,30 +112,31 @@ Pseudocharge radii of atom type 2 : 8.70 8.70 8.94 (x, y, z dir) Number of atoms of type 2 : 18 Estimated total memory usage : 1.17 GB Estimated memory per processor : 12.52 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 7.146E-02 2.707 -2 -3.2411300735E+00 3.430E-02 0.665 -3 -3.2448644362E+00 3.946E-02 0.692 -4 -3.2459869009E+00 3.031E-02 0.641 -5 -3.2465961931E+00 1.294E-02 0.688 -6 -3.2467122531E+00 2.068E-02 0.699 -7 -3.2468458114E+00 7.018E-03 0.721 -8 -3.2468526665E+00 7.323E-03 0.754 -9 -3.2468713044E+00 1.320E-03 0.684 -10 -3.2468728085E+00 6.838E-04 0.612 -11 -3.2468729941E+00 1.011E-03 0.720 -12 -3.2468733809E+00 1.405E-04 0.702 -13 -3.2468734125E+00 6.576E-05 0.580 -14 -3.2468734211E+00 3.822E-05 0.591 -15 -3.2468734238E+00 2.150E-05 0.651 -16 -3.2468734246E+00 8.566E-06 0.668 -17 -3.2468734249E+00 3.560E-06 0.693 -18 -3.2468734251E+00 2.057E-06 0.559 -19 -3.2468734252E+00 7.085E-07 0.606 -20 -3.2468734241E+00 4.722E-07 0.591 +1 -3.2218586983E+00 7.146E-02 2.203 +2 -3.2411300735E+00 3.430E-02 0.670 +3 -3.2448644362E+00 3.946E-02 0.649 +4 -3.2459869009E+00 3.031E-02 0.698 +5 -3.2465961931E+00 1.294E-02 0.723 +6 -3.2467122531E+00 2.068E-02 0.667 +7 -3.2468458114E+00 7.018E-03 0.689 +8 -3.2468526665E+00 7.323E-03 0.638 +9 -3.2468713044E+00 1.320E-03 0.635 +10 -3.2468728085E+00 6.838E-04 0.740 +11 -3.2468729941E+00 1.011E-03 0.622 +12 -3.2468733809E+00 1.405E-04 0.624 +13 -3.2468734125E+00 6.576E-05 0.641 +14 -3.2468734211E+00 3.822E-05 0.741 +15 -3.2468734238E+00 2.150E-05 0.474 +16 -3.2468734246E+00 8.566E-06 0.575 +17 -3.2468734249E+00 3.560E-06 0.605 +18 -3.2468734251E+00 2.057E-06 0.582 +19 -3.2468734252E+00 7.085E-07 0.488 +20 -3.2468734241E+00 4.722E-07 0.560 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -148,16 +149,16 @@ Self and correction energy : -1.8563761237E+02 (Ha) -Entropy*kb*T : -3.2492185469E-02 (Ha) Fermi level : 1.2923881918E-01 (Ha) RMS force : 1.7434732139E-02 (Ha/Bohr) -Maximum force : 1.9658385390E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Maximum force : 1.9658385389E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) Pressure : 1.3263939851E+01 (GPa) -Maximum stress : 1.5695363189E+01 (GPa) -Time for stress calculation : 0.160 (sec) -MD step time : 15.729 (sec) +Maximum stress : 1.5695363190E+01 (GPa) +Time for stress calculation : 0.167 (sec) +MD step time : 19.464 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9603676873934 30.9603676873934 20.6402451249289 +LATVEC_SCALE: 30.9603676873934 30.9603676873934 20.640245124929 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -169,20 +170,20 @@ Mesh spacing in z direction : 0.297854 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465435114E+00 3.302E-02 0.636 -2 -3.2468325683E+00 9.750E-03 0.715 -3 -3.2468586161E+00 4.837E-03 0.685 -4 -3.2468676110E+00 1.225E-03 0.681 -5 -3.2468683673E+00 3.786E-04 0.611 -6 -3.2468684607E+00 2.312E-04 0.650 -7 -3.2468684820E+00 9.284E-05 0.650 -8 -3.2468684871E+00 3.850E-05 0.618 -9 -3.2468684877E+00 1.557E-05 0.610 -10 -3.2468684878E+00 8.205E-06 0.628 -11 -3.2468684878E+00 3.202E-06 0.621 -12 -3.2468684879E+00 1.358E-06 0.698 -13 -3.2468684878E+00 8.717E-07 0.599 -14 -3.2468684878E+00 3.338E-07 0.603 +1 -3.2465435114E+00 3.302E-02 0.668 +2 -3.2468325683E+00 9.750E-03 0.647 +3 -3.2468586161E+00 4.837E-03 0.530 +4 -3.2468676110E+00 1.225E-03 0.657 +5 -3.2468683673E+00 3.786E-04 0.512 +6 -3.2468684607E+00 2.312E-04 0.680 +7 -3.2468684820E+00 9.284E-05 0.597 +8 -3.2468684871E+00 3.850E-05 0.622 +9 -3.2468684877E+00 1.557E-05 0.599 +10 -3.2468684878E+00 8.205E-06 0.473 +11 -3.2468684878E+00 3.202E-06 0.573 +12 -3.2468684879E+00 1.358E-06 0.587 +13 -3.2468684878E+00 8.717E-07 0.582 +14 -3.2468684878E+00 3.338E-07 0.558 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -195,16 +196,16 @@ Self and correction energy : -1.8563761176E+02 (Ha) -Entropy*kb*T : -3.2464536729E-02 (Ha) Fermi level : 1.2923111743E-01 (Ha) RMS force : 1.7495111495E-02 (Ha/Bohr) -Maximum force : 2.1522465802E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Maximum force : 2.1522465800E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) Pressure : 1.3263381546E+01 (GPa) -Maximum stress : 1.5696517347E+01 (GPa) -Time for stress calculation : 0.157 (sec) -MD step time : 9.446 (sec) +Maximum stress : 1.5696517346E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 12.330 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9611027296076 30.9611027296076 20.6407351530718 +LATVEC_SCALE: 30.9611027296076 30.9611027296076 20.6407351530717 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -216,20 +217,20 @@ Mesh spacing in z direction : 0.297861 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465370698E+00 3.300E-02 0.664 -2 -3.2468257104E+00 9.783E-03 0.690 -3 -3.2468519105E+00 4.819E-03 0.692 -4 -3.2468608367E+00 1.230E-03 0.660 -5 -3.2468615960E+00 3.791E-04 0.691 -6 -3.2468616894E+00 2.305E-04 0.580 -7 -3.2468617107E+00 9.183E-05 0.646 -8 -3.2468617157E+00 3.837E-05 0.640 -9 -3.2468617163E+00 1.545E-05 0.634 -10 -3.2468617164E+00 8.138E-06 0.577 -11 -3.2468617164E+00 3.244E-06 0.582 -12 -3.2468617165E+00 1.371E-06 0.603 -13 -3.2468617164E+00 8.708E-07 0.518 -14 -3.2468617164E+00 3.409E-07 0.534 +1 -3.2465370698E+00 3.300E-02 0.666 +2 -3.2468257104E+00 9.783E-03 0.650 +3 -3.2468519105E+00 4.819E-03 0.660 +4 -3.2468608367E+00 1.230E-03 0.668 +5 -3.2468615960E+00 3.791E-04 0.655 +6 -3.2468616894E+00 2.305E-04 0.609 +7 -3.2468617107E+00 9.183E-05 0.490 +8 -3.2468617157E+00 3.837E-05 0.652 +9 -3.2468617163E+00 1.545E-05 0.628 +10 -3.2468617164E+00 8.138E-06 0.593 +11 -3.2468617164E+00 3.244E-06 0.594 +12 -3.2468617165E+00 1.371E-06 0.588 +13 -3.2468617164E+00 8.708E-07 0.573 +14 -3.2468617164E+00 3.409E-07 0.586 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -242,16 +243,16 @@ Self and correction energy : -1.8563761120E+02 (Ha) -Entropy*kb*T : -3.2442420793E-02 (Ha) Fermi level : 1.2921587693E-01 (Ha) RMS force : 1.7565982483E-02 (Ha/Bohr) -Maximum force : 2.3941865340E-02 (Ha/Bohr) -Time for force calculation : 0.069 (sec) -Pressure : 1.3260433596E+01 (GPa) -Maximum stress : 1.5693526045E+01 (GPa) -Time for stress calculation : 0.179 (sec) -MD step time : 9.167 (sec) +Maximum force : 2.3941865343E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.3260433595E+01 (GPa) +Maximum stress : 1.5693526044E+01 (GPa) +Time for stress calculation : 0.159 (sec) +MD step time : 10.110 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9622034474203 30.9622034474203 20.6414689649469 +LATVEC_SCALE: 30.9622034474202 30.9622034474202 20.6414689649468 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -263,16 +264,16 @@ Mesh spacing in z direction : 0.297872 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468526224E+00 2.644E-03 0.660 -2 -3.2468530625E+00 1.868E-03 0.646 -3 -3.2468530899E+00 3.463E-04 0.649 -4 -3.2468531068E+00 6.241E-05 0.666 -5 -3.2468531082E+00 3.239E-05 0.584 -6 -3.2468531087E+00 1.716E-05 0.623 -7 -3.2468531089E+00 4.179E-06 0.599 -8 -3.2468531089E+00 2.557E-06 0.525 -9 -3.2468531089E+00 9.617E-07 0.589 -10 -3.2468531086E+00 4.231E-07 0.594 +1 -3.2468526224E+00 2.644E-03 0.647 +2 -3.2468530625E+00 1.868E-03 0.607 +3 -3.2468530899E+00 3.463E-04 0.673 +4 -3.2468531068E+00 6.241E-05 0.637 +5 -3.2468531082E+00 3.239E-05 0.586 +6 -3.2468531087E+00 1.716E-05 0.598 +7 -3.2468531089E+00 4.179E-06 0.593 +8 -3.2468531089E+00 2.557E-06 0.571 +9 -3.2468531089E+00 9.617E-07 4.769 +10 -3.2468531086E+00 4.231E-07 0.438 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -284,13 +285,13 @@ Exchange correlation energy : -4.7113952860E+01 (Ha) Self and correction energy : -1.8563761073E+02 (Ha) -Entropy*kb*T : -3.2426003230E-02 (Ha) Fermi level : 1.2919307712E-01 (Ha) -RMS force : 1.7648356114E-02 (Ha/Bohr) -Maximum force : 2.6406962026E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : 1.3255135629E+01 (GPa) -Maximum stress : 1.5686455686E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 6.556 (sec) +RMS force : 1.7648356115E-02 (Ha/Bohr) +Maximum force : 2.6406962025E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3255135630E+01 (GPa) +Maximum stress : 1.5686455687E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 13.963 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -306,17 +307,17 @@ Mesh spacing in z direction : 0.297886 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468421208E+00 4.628E-03 0.661 -2 -3.2468425906E+00 3.293E-03 0.645 -3 -3.2468426512E+00 3.176E-04 0.598 -4 -3.2468426777E+00 1.071E-04 0.682 -5 -3.2468426801E+00 3.716E-05 0.601 -6 -3.2468426807E+00 2.311E-05 0.556 -7 -3.2468426816E+00 5.220E-06 0.588 -8 -3.2468426812E+00 2.807E-06 0.600 -9 -3.2468426817E+00 1.481E-06 0.560 -10 -3.2468426797E+00 7.597E-07 0.839 -11 -3.2468426804E+00 2.707E-07 0.587 +1 -3.2468421208E+00 4.628E-03 0.670 +2 -3.2468425906E+00 3.293E-03 0.641 +3 -3.2468426512E+00 3.176E-04 0.540 +4 -3.2468426777E+00 1.071E-04 0.623 +5 -3.2468426801E+00 3.716E-05 0.480 +6 -3.2468426807E+00 2.311E-05 0.597 +7 -3.2468426816E+00 5.220E-06 0.578 +8 -3.2468426812E+00 2.807E-06 0.571 +9 -3.2468426817E+00 1.481E-06 0.547 +10 -3.2468426797E+00 7.597E-07 0.540 +11 -3.2468426804E+00 2.707E-07 0.442 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -330,15 +331,15 @@ Self and correction energy : -1.8563761036E+02 (Ha) Fermi level : 1.2916283553E-01 (Ha) RMS force : 1.7744263701E-02 (Ha/Bohr) Maximum force : 2.8911718087E-02 (Ha/Bohr) -Time for force calculation : 0.070 (sec) -Pressure : 1.3247490178E+01 (GPa) -Maximum stress : 1.5675330759E+01 (GPa) -Time for stress calculation : 0.155 (sec) -MD step time : 7.336 (sec) +Time for force calculation : 0.072 (sec) +Pressure : 1.3247490179E+01 (GPa) +Maximum stress : 1.5675330760E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 10.028 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9654857341842 30.9654857341842 20.6436571561228 +LATVEC_SCALE: 30.9654857341844 30.9654857341844 20.6436571561229 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -350,39 +351,39 @@ Mesh spacing in z direction : 0.297903 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468298675E+00 4.615E-03 0.669 -2 -3.2468303813E+00 3.271E-03 0.644 -3 -3.2468304433E+00 3.581E-04 0.647 -4 -3.2468304677E+00 7.726E-05 0.639 -5 -3.2468304689E+00 3.590E-05 0.865 -6 -3.2468304698E+00 2.330E-05 0.622 -7 -3.2468304702E+00 4.543E-06 0.625 -8 -3.2468304701E+00 2.842E-06 0.625 -9 -3.2468304703E+00 9.461E-07 0.603 -10 -3.2468304686E+00 6.014E-07 0.581 -11 -3.2468304694E+00 2.802E-07 0.601 +1 -3.2468298675E+00 4.615E-03 0.657 +2 -3.2468303813E+00 3.271E-03 0.636 +3 -3.2468304433E+00 3.581E-04 0.497 +4 -3.2468304677E+00 7.726E-05 0.586 +5 -3.2468304689E+00 3.590E-05 0.575 +6 -3.2468304698E+00 2.330E-05 0.470 +7 -3.2468304702E+00 4.543E-06 0.557 +8 -3.2468304701E+00 2.842E-06 0.554 +9 -3.2468304703E+00 9.461E-07 0.448 +10 -3.2468304686E+00 6.014E-07 0.538 +11 -3.2468304694E+00 2.802E-07 0.432 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2468304694E+00 (Ha/atom) Total free energy : -1.1688589690E+02 (Ha) -Band structure energy : -4.0250731171E+00 (Ha) +Band structure energy : -4.0250731170E+00 (Ha) Exchange correlation energy : -4.7111729199E+01 (Ha) Self and correction energy : -1.8563761007E+02 (Ha) -Entropy*kb*T : -3.2410364797E-02 (Ha) Fermi level : 1.2912519430E-01 (Ha) RMS force : 1.7856272288E-02 (Ha/Bohr) Maximum force : 3.1450061744E-02 (Ha/Bohr) -Time for force calculation : 0.070 (sec) -Pressure : 1.3237541250E+01 (GPa) -Maximum stress : 1.5660213674E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 7.539 (sec) +Time for force calculation : 0.072 (sec) +Pressure : 1.3237541251E+01 (GPa) +Maximum stress : 1.5660213675E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 11.398 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9676541309438 30.9676541309438 20.6451027539625 +LATVEC_SCALE: 30.9676541309443 30.9676541309443 20.6451027539629 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -394,17 +395,17 @@ Mesh spacing in z direction : 0.297924 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468159710E+00 4.540E-03 0.658 -2 -3.2468164280E+00 3.234E-03 0.683 -3 -3.2468164901E+00 3.100E-04 0.956 -4 -3.2468165163E+00 1.038E-04 0.563 -5 -3.2468165186E+00 3.773E-05 0.572 -6 -3.2468165190E+00 2.477E-05 0.631 +1 -3.2468159710E+00 4.540E-03 0.631 +2 -3.2468164280E+00 3.234E-03 0.624 +3 -3.2468164901E+00 3.100E-04 0.661 +4 -3.2468165163E+00 1.038E-04 0.600 +5 -3.2468165186E+00 3.773E-05 0.587 +6 -3.2468165190E+00 2.477E-05 0.587 7 -3.2468165202E+00 5.297E-06 0.621 8 -3.2468165195E+00 3.049E-06 0.534 -9 -3.2468165203E+00 1.297E-06 0.601 -10 -3.2468165193E+00 7.660E-07 0.588 -11 -3.2468165190E+00 2.577E-07 0.553 +9 -3.2468165203E+00 1.297E-06 0.638 +10 -3.2468165193E+00 7.660E-07 0.443 +11 -3.2468165190E+00 2.577E-07 0.539 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -418,15 +419,15 @@ Self and correction energy : -1.8563760992E+02 (Ha) Fermi level : 1.2908038516E-01 (Ha) RMS force : 1.7987790731E-02 (Ha/Bohr) Maximum force : 3.4015897996E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : 1.3225325674E+01 (GPa) +Time for force calculation : 0.071 (sec) +Pressure : 1.3225325673E+01 (GPa) Maximum stress : 1.5641152892E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 7.384 (sec) +Time for stress calculation : 0.160 (sec) +MD step time : 10.397 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9701625759668 30.9701625759668 20.6467750506446 +LATVEC_SCALE: 30.9701625759677 30.9701625759677 20.6467750506451 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -438,17 +439,17 @@ Mesh spacing in z direction : 0.297948 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468002463E+00 4.484E-03 0.670 -2 -3.2468007759E+00 3.170E-03 0.647 -3 -3.2468008394E+00 3.687E-04 0.641 -4 -3.2468008604E+00 6.472E-05 0.636 -5 -3.2468008617E+00 3.873E-05 0.628 -6 -3.2468008620E+00 9.059E-06 0.657 -7 -3.2468008620E+00 4.735E-06 0.639 -8 -3.2468008628E+00 3.508E-06 0.602 -9 -3.2468008627E+00 1.725E-06 0.575 -10 -3.2468008626E+00 6.396E-07 0.599 -11 -3.2468008620E+00 2.897E-07 0.586 +1 -3.2468002463E+00 4.484E-03 0.696 +2 -3.2468007759E+00 3.170E-03 0.615 +3 -3.2468008394E+00 3.687E-04 0.632 +4 -3.2468008604E+00 6.472E-05 0.582 +5 -3.2468008617E+00 3.873E-05 0.774 +6 -3.2468008620E+00 9.059E-06 0.476 +7 -3.2468008620E+00 4.735E-06 0.596 +8 -3.2468008628E+00 3.508E-06 0.539 +9 -3.2468008627E+00 1.725E-06 0.585 +10 -3.2468008626E+00 6.396E-07 0.562 +11 -3.2468008620E+00 2.897E-07 0.541 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -461,16 +462,16 @@ Self and correction energy : -1.8563760992E+02 (Ha) -Entropy*kb*T : -3.2416927520E-02 (Ha) Fermi level : 1.2902854393E-01 (Ha) RMS force : 1.8142361261E-02 (Ha/Bohr) -Maximum force : 3.6603628262E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) +Maximum force : 3.6603628263E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) Pressure : 1.3210907961E+01 (GPa) -Maximum stress : 1.5618228244E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 7.304 (sec) +Maximum stress : 1.5618228245E+01 (GPa) +Time for stress calculation : 0.159 (sec) +MD step time : 9.220 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9730014882743 30.9730014882743 20.6486676588495 +LATVEC_SCALE: 30.9730014882755 30.9730014882755 20.6486676588503 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -482,17 +483,17 @@ Mesh spacing in z direction : 0.297976 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467829657E+00 4.550E-03 0.592 -2 -3.2467834488E+00 3.235E-03 0.645 -3 -3.2467835159E+00 3.012E-04 0.633 -4 -3.2467835394E+00 7.951E-05 0.621 +1 -3.2467829657E+00 4.550E-03 0.607 +2 -3.2467834488E+00 3.235E-03 0.607 +3 -3.2467835159E+00 3.012E-04 0.650 +4 -3.2467835394E+00 7.951E-05 0.487 5 -3.2467835407E+00 3.809E-05 0.570 -6 -3.2467835417E+00 2.084E-05 0.573 -7 -3.2467835420E+00 4.901E-06 0.621 -8 -3.2467835422E+00 3.533E-06 0.611 -9 -3.2467835413E+00 9.900E-07 0.606 -10 -3.2467835405E+00 6.929E-07 0.593 -11 -3.2467835415E+00 3.172E-07 0.620 +6 -3.2467835417E+00 2.084E-05 0.572 +7 -3.2467835420E+00 4.901E-06 0.584 +8 -3.2467835422E+00 3.533E-06 0.558 +9 -3.2467835413E+00 9.900E-07 0.562 +10 -3.2467835405E+00 6.929E-07 0.497 +11 -3.2467835415E+00 3.172E-07 0.537 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -505,16 +506,16 @@ Self and correction energy : -1.8563761008E+02 (Ha) -Entropy*kb*T : -3.2428085123E-02 (Ha) Fermi level : 1.2896992426E-01 (Ha) RMS force : 1.8323003115E-02 (Ha/Bohr) -Maximum force : 3.9206412896E-02 (Ha/Bohr) +Maximum force : 3.9206412895E-02 (Ha/Bohr) Time for force calculation : 0.073 (sec) -Pressure : 1.3194352430E+01 (GPa) -Maximum stress : 1.5591526391E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 7.110 (sec) +Pressure : 1.3194352431E+01 (GPa) +Maximum stress : 1.5591526392E+01 (GPa) +Time for stress calculation : 0.163 (sec) +MD step time : 9.189 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9761612460015 30.9761612460015 20.650774164001 +LATVEC_SCALE: 30.9761612460032 30.9761612460032 20.6507741640022 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -526,17 +527,17 @@ Mesh spacing in z direction : 0.298006 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467640200E+00 4.611E-03 0.664 -2 -3.2467645265E+00 3.272E-03 0.680 -3 -3.2467645937E+00 3.326E-04 0.649 -4 -3.2467646167E+00 7.571E-05 0.638 -5 -3.2467646179E+00 3.797E-05 0.627 -6 -3.2467646188E+00 2.147E-05 0.590 -7 -3.2467646191E+00 4.497E-06 0.557 -8 -3.2467646192E+00 2.751E-06 0.610 -9 -3.2467646192E+00 9.176E-07 0.554 -10 -3.2467646178E+00 5.701E-07 0.582 -11 -3.2467646188E+00 2.929E-07 0.546 +1 -3.2467640200E+00 4.611E-03 0.615 +2 -3.2467645265E+00 3.272E-03 0.497 +3 -3.2467645937E+00 3.326E-04 0.603 +4 -3.2467646167E+00 7.571E-05 0.591 +5 -3.2467646179E+00 3.797E-05 0.572 +6 -3.2467646188E+00 2.147E-05 0.597 +7 -3.2467646191E+00 4.497E-06 0.606 +8 -3.2467646192E+00 2.751E-06 0.571 +9 -3.2467646192E+00 9.176E-07 0.551 +10 -3.2467646178E+00 5.701E-07 0.568 +11 -3.2467646188E+00 2.929E-07 0.534 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -548,17 +549,17 @@ Exchange correlation energy : -4.7104213784E+01 (Ha) Self and correction energy : -1.8563761044E+02 (Ha) -Entropy*kb*T : -3.2444119367E-02 (Ha) Fermi level : 1.2890478106E-01 (Ha) -RMS force : 1.8531616124E-02 (Ha/Bohr) +RMS force : 1.8531616125E-02 (Ha/Bohr) Maximum force : 4.1815096511E-02 (Ha/Bohr) -Time for force calculation : 0.070 (sec) -Pressure : 1.3175705208E+01 (GPa) -Maximum stress : 1.5561112202E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 7.125 (sec) +Time for force calculation : 0.071 (sec) +Pressure : 1.3175705209E+01 (GPa) +Maximum stress : 1.5561112203E+01 (GPa) +Time for stress calculation : 0.159 (sec) +MD step time : 7.624 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 84.825 sec +Total walltime : 113.922 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd index 0e37353b..ad781b04 100644 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd +++ b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd @@ -22,14 +22,13 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume -:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 14.09 +:MDTM: 14.20 :TWIST: 0 :TEL: 1000 :TIO: 1000 @@ -115,42 +114,42 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1921299608E-02 -8.3098203648E-03 -1.2321697009E-02 - -1.1917987457E-02 -8.3035987753E-03 -1.2335230915E-02 - -1.2016992029E-02 -8.3961651402E-03 -1.2247763960E-02 - -1.2052700380E-02 -8.2487927786E-03 -1.2290113304E-02 - -1.2049684192E-02 -8.2427516123E-03 -1.2303624446E-02 - -1.2148354660E-02 -8.3354156414E-03 -1.2216048343E-02 - -1.1204943502E-02 -9.1321596889E-03 -1.3239466414E-02 - -1.1201934353E-02 -9.1262549904E-03 -1.3253058465E-02 - -1.1300386095E-02 -9.2184909331E-03 -1.3165057447E-02 - -5.2069840991E-03 -1.3354408960E-02 -5.5569114352E-03 - -5.2037035998E-03 -1.3349174244E-02 -5.5712551316E-03 - -5.3028703875E-03 -1.3440215760E-02 -5.4824553929E-03 - -5.3438437665E-03 -1.3300185074E-02 -5.5219141477E-03 - -5.3400532127E-03 -1.3294491822E-02 -5.5357949380E-03 - -5.4392791986E-03 -1.3385797608E-02 -5.4470422052E-03 - -4.4856459245E-03 -1.4168366834E-02 -6.4754241124E-03 - -4.4823406880E-03 -1.4163142435E-02 -6.4892629574E-03 - -4.5817094145E-03 -1.4254089069E-02 -6.4008728281E-03 - 5.7059549250E-03 1.3234408417E-02 6.0507865918E-03 - 5.7955403412E-03 1.3317019728E-02 5.9773024925E-03 - 5.7080349218E-03 1.3235530655E-02 6.0568694923E-03 - 5.0002947305E-03 1.4020078281E-02 6.9091424552E-03 - 5.0900145459E-03 1.4102686968E-02 6.8357378945E-03 - 5.0024854409E-03 1.4021121241E-02 6.9152447440E-03 - 5.7645081757E-03 1.3240713303E-02 6.0691265596E-03 - 5.8542417858E-03 1.3323475098E-02 5.9956185909E-03 - 5.7665217431E-03 1.3241581802E-02 6.0751879899E-03 - 1.1462995112E-02 8.4080105032E-03 1.1838341016E-02 - 1.1552766205E-02 8.4913707890E-03 1.1765899096E-02 - 1.1465205730E-02 8.4082655317E-03 1.1843967181E-02 - 1.0767110745E-02 9.1986980031E-03 1.2695062432E-02 - 1.0856686505E-02 9.2816924088E-03 1.2622354758E-02 - 1.0769006030E-02 9.1987156432E-03 1.2700423724E-02 - 1.1516023315E-02 8.4055311774E-03 1.1856319461E-02 - 1.1605335221E-02 8.4886899872E-03 1.1783751633E-02 - 1.1517987093E-02 8.4057321953E-03 1.1861857339E-02 + -1.1921299608E-02 -8.3098203651E-03 -1.2321697009E-02 + -1.1917987457E-02 -8.3035987747E-03 -1.2335230914E-02 + -1.2016992029E-02 -8.3961651390E-03 -1.2247763960E-02 + -1.2052700380E-02 -8.2487927778E-03 -1.2290113305E-02 + -1.2049684192E-02 -8.2427516121E-03 -1.2303624446E-02 + -1.2148354660E-02 -8.3354156421E-03 -1.2216048343E-02 + -1.1204943502E-02 -9.1321596877E-03 -1.3239466414E-02 + -1.1201934355E-02 -9.1262549908E-03 -1.3253058465E-02 + -1.1300386095E-02 -9.2184909326E-03 -1.3165057447E-02 + -5.2069840980E-03 -1.3354408961E-02 -5.5569114350E-03 + -5.2037036001E-03 -1.3349174244E-02 -5.5712551311E-03 + -5.3028703880E-03 -1.3440215760E-02 -5.4824553932E-03 + -5.3438437657E-03 -1.3300185074E-02 -5.5219141481E-03 + -5.3400532120E-03 -1.3294491822E-02 -5.5357949381E-03 + -5.4392791982E-03 -1.3385797609E-02 -5.4470422049E-03 + -4.4856459246E-03 -1.4168366834E-02 -6.4754241122E-03 + -4.4823406876E-03 -1.4163142436E-02 -6.4892629566E-03 + -4.5817094142E-03 -1.4254089069E-02 -6.4008728279E-03 + 5.7059549243E-03 1.3234408417E-02 6.0507865912E-03 + 5.7955403407E-03 1.3317019729E-02 5.9773024930E-03 + 5.7080349213E-03 1.3235530655E-02 6.0568694919E-03 + 5.0002947304E-03 1.4020078282E-02 6.9091424550E-03 + 5.0900145454E-03 1.4102686967E-02 6.8357378940E-03 + 5.0024854402E-03 1.4021121240E-02 6.9152447436E-03 + 5.7645081748E-03 1.3240713303E-02 6.0691265596E-03 + 5.8542417851E-03 1.3323475097E-02 5.9956185912E-03 + 5.7665217429E-03 1.3241581803E-02 6.0751879901E-03 + 1.1462995112E-02 8.4080105029E-03 1.1838341016E-02 + 1.1552766206E-02 8.4913707893E-03 1.1765899096E-02 + 1.1465205731E-02 8.4082655312E-03 1.1843967181E-02 + 1.0767110745E-02 9.1986980032E-03 1.2695062432E-02 + 1.0856686506E-02 9.2816924080E-03 1.2622354758E-02 + 1.0769006030E-02 9.1987156424E-03 1.2700423724E-02 + 1.1516023316E-02 8.4055311769E-03 1.1856319462E-02 + 1.1605335221E-02 8.4886899864E-03 1.1783751634E-02 + 1.1517987093E-02 8.4057321961E-03 1.1861857338E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 @@ -163,28 +162,15 @@ :PRESIO: 6.5932011013E-01 :PRES: 1.3267457823E+01 :PRESIG: 6.7815782756E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 1.0000000000E+03 0.0000000000E+00 -:TENST: -3.2422691228E+00 0.0000000000E+00 -:KENST: 4.6182668634E-03 0.0000000000E+00 -:FENST: -3.2468873896E+00 0.0000000000E+00 -:UENST: -3.2459852691E+00 0.0000000000E+00 -:TSENST: -9.0212050948E-04 0.0000000000E+00 -:AVGV: - 4.6280540758E-04 - 3.3360644701E-04 -:MAXV: - 6.9176537131E-04 - 6.5417578524E-04 :MIND: Si - Si: 7.2243685620E+00 Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 8.35 +:MDTM: 8.85 :TWIST: 0 :TEL: 1000 -:TIO: 998.901932416409 +:TIO: 998.90193241607 :TEN: -3.2422691524E+00 :KEN: 4.6131956942E-03 :KENIG: 4.7450012855E-03 @@ -230,7 +216,7 @@ Si - Al: 4.2720873613E+00 1.2850593523E+01 1.8068920756E+01 1.8014577348E+01 1.8007087729E+01 2.3226113575E+01 1.8014928295E+01 :V: - -4.4532577677E-06 5.0344996820E-04 3.0211815475E-04 + -4.4532577679E-06 5.0344996820E-04 3.0211815475E-04 2.6090803290E-05 -8.1587818830E-05 3.5620291177E-04 4.4586885780E-04 -2.8717101053E-04 -2.1519295215E-04 -2.2871560725E-04 -6.6975831408E-05 -3.1299000208E-04 @@ -239,19 +225,19 @@ Si - Al: 4.2720873613E+00 -5.5045322662E-04 -3.8365740163E-04 1.8179494224E-04 2.9184164726E-05 1.1774590066E-04 2.6990659705E-04 3.1433653498E-04 -3.0142256270E-04 9.9351134487E-05 - -3.0846048337E-04 6.8545063117E-06 -4.2797606652E-04 + -3.0846048337E-04 6.8545063115E-06 -4.2797606652E-04 1.5198722621E-05 3.9064322842E-05 -2.1301723446E-04 - 6.9050873358E-05 -3.0335728335E-04 3.0124903887E-04 - 3.8197837495E-04 -6.7022344944E-06 2.6363465136E-04 + 6.9050873357E-05 -3.0335728335E-04 3.0124903887E-04 + 3.8197837495E-04 -6.7022344943E-06 2.6363465136E-04 5.4577657649E-04 2.6740541663E-04 -3.5158200146E-05 -4.8107898525E-04 4.2127244683E-04 -2.0647050642E-04 4.3893398875E-05 -5.5487946089E-04 -4.1214254591E-05 - -2.2070408136E-04 4.3848850406E-04 -1.9589085341E-05 + -2.2070408136E-04 4.3848850406E-04 -1.9589085340E-05 -9.6603399914E-05 3.2101808251E-05 -2.9790873531E-04 1.2389603178E-04 1.1841143163E-04 1.4210816229E-04 - -1.4073074213E-04 1.2556370573E-05 -5.5479878792E-05 + -1.4073074213E-04 1.2556370573E-05 -5.5479878791E-05 1.9604581434E-04 -3.0221212973E-04 -4.9870024036E-04 - -1.2841189352E-04 -9.0895502892E-05 -1.9790416722E-04 + -1.2841189352E-04 -9.0895502891E-05 -1.9790416722E-04 -5.7512251674E-05 -1.4145400743E-04 1.6254763098E-04 -2.6337411894E-04 5.4719953752E-05 -1.0636585226E-04 1.6614914005E-04 2.3050512036E-04 1.4825583565E-04 @@ -260,90 +246,77 @@ Si - Al: 4.2720873613E+00 2.2097345506E-05 -2.2188078568E-04 3.2101465575E-04 2.7965295889E-04 -1.3111847473E-04 7.1196586980E-05 -1.8650948203E-04 1.5793672366E-04 2.0148473275E-04 - -6.7148279114E-05 -1.9543802769E-05 1.0072184164E-04 + -6.7148279113E-05 -1.9543802769E-05 1.0072184164E-04 -8.6346942803E-05 -3.8808696941E-04 -5.1232785693E-04 1.4103921206E-04 2.9704997176E-04 3.7422993426E-04 - 2.2629078438E-04 -4.4887273416E-06 1.1117178950E-04 + 2.2629078438E-04 -4.4887273418E-06 1.1117178950E-04 1.5460205220E-04 2.4562155677E-04 4.8549765188E-05 - -1.2353187457E-04 9.7353425917E-06 6.9772812031E-05 + -1.2353187457E-04 9.7353425920E-06 6.9772812031E-05 :F: - -1.2027827134E-02 -8.6464800983E-03 -1.2751926391E-02 - -1.2027283268E-02 -8.4441739641E-03 -1.2664933926E-02 - -1.2692474076E-02 -8.7059271196E-03 -1.2432218902E-02 - -1.1790665870E-02 -8.1464188667E-03 -1.1785163151E-02 - -1.2664715676E-02 -8.6015800971E-03 -1.2447494475E-02 - -1.2034822435E-02 -9.3456763186E-03 -1.2810451370E-02 - -9.4538652020E-03 -8.1216714610E-03 -1.2849110142E-02 - -1.1653250723E-02 -9.6634725049E-03 -1.4302433969E-02 - -1.2352451651E-02 -9.3866716639E-03 -1.3233349924E-02 - -4.2866723833E-03 -1.2995207031E-02 -4.5499332916E-03 - -5.3725984948E-03 -1.3250178605E-02 -5.0432354866E-03 - -5.3853777314E-03 -1.2980013699E-02 -5.7402830348E-03 - -6.2695714319E-03 -1.3374258777E-02 -6.3854547216E-03 - -6.9487085602E-03 -1.4667675687E-02 -6.3557696326E-03 - -4.4463362481E-03 -1.2763686731E-02 -4.5348804822E-03 - -4.1699221357E-03 -1.3271758521E-02 -5.9429302190E-03 - -3.8398692161E-03 -1.4303907940E-02 -6.7112012920E-03 - -4.3555282765E-03 -1.4015013351E-02 -5.6591356978E-03 - 5.6736878559E-03 1.3500886891E-02 5.9859580381E-03 - 6.1395916616E-03 1.3919184012E-02 6.1489644191E-03 - 5.8445147624E-03 1.3675140668E-02 7.0943132798E-03 - 5.5114721440E-03 1.3999491924E-02 7.1311757500E-03 - 5.3301638003E-03 1.4385694117E-02 7.2553237535E-03 - 5.2732669952E-03 1.4260671466E-02 6.7716903646E-03 - 4.8346812229E-03 1.2400618333E-02 5.6204869587E-03 - 6.6183959745E-03 1.4173421310E-02 6.2352226160E-03 - 5.2781186780E-03 1.3108717572E-02 6.5799739242E-03 - 1.1023749588E-02 8.1228237445E-03 1.0850125006E-02 - 1.1077881742E-02 8.0741086728E-03 1.1723580549E-02 - 1.1603341860E-02 8.3468793405E-03 1.2043108356E-02 - 1.1558485253E-02 9.9761159411E-03 1.2204512261E-02 - 1.1827988554E-02 1.0577064092E-02 1.4380179517E-02 - 1.0180239270E-02 8.3034904407E-03 1.1456531222E-02 - 1.0891400533E-02 7.9854922221E-03 1.1108455493E-02 - 1.1673170577E-02 8.0261108171E-03 1.1645402935E-02 - 1.1431790040E-02 7.8478608752E-03 1.1964901666E-02 + -1.2027827135E-02 -8.6464800965E-03 -1.2751926390E-02 + -1.2027283269E-02 -8.4441739652E-03 -1.2664933924E-02 + -1.2692474075E-02 -8.7059271192E-03 -1.2432218902E-02 + -1.1790665868E-02 -8.1464188680E-03 -1.1785163153E-02 + -1.2664715677E-02 -8.6015800977E-03 -1.2447494475E-02 + -1.2034822434E-02 -9.3456763202E-03 -1.2810451371E-02 + -9.4538652013E-03 -8.1216714590E-03 -1.2849110144E-02 + -1.1653250723E-02 -9.6634725066E-03 -1.4302433970E-02 + -1.2352451652E-02 -9.3866716630E-03 -1.3233349923E-02 + -4.2866723829E-03 -1.2995207028E-02 -4.5499332911E-03 + -5.3725984966E-03 -1.3250178606E-02 -5.0432354852E-03 + -5.3853777324E-03 -1.2980013697E-02 -5.7402830364E-03 + -6.2695714308E-03 -1.3374258778E-02 -6.3854547237E-03 + -6.9487085623E-03 -1.4667675688E-02 -6.3557696309E-03 + -4.4463362476E-03 -1.2763686730E-02 -4.5348804825E-03 + -4.1699221333E-03 -1.3271758519E-02 -5.9429302196E-03 + -3.8398692158E-03 -1.4303907943E-02 -6.7112012912E-03 + -4.3555282777E-03 -1.4015013351E-02 -5.6591356976E-03 + 5.6736878554E-03 1.3500886891E-02 5.9859580387E-03 + 6.1395916610E-03 1.3919184010E-02 6.1489644207E-03 + 5.8445147638E-03 1.3675140669E-02 7.0943132793E-03 + 5.5114721461E-03 1.3999491923E-02 7.1311757494E-03 + 5.3301637987E-03 1.4385694115E-02 7.2553237548E-03 + 5.2732669974E-03 1.4260671465E-02 6.7716903635E-03 + 4.8346812227E-03 1.2400618334E-02 5.6204869581E-03 + 6.6183959731E-03 1.4173421309E-02 6.2352226169E-03 + 5.2781186790E-03 1.3108717572E-02 6.5799739242E-03 + 1.1023749588E-02 8.1228237443E-03 1.0850125006E-02 + 1.1077881741E-02 8.0741086714E-03 1.1723580549E-02 + 1.1603341861E-02 8.3468793432E-03 1.2043108355E-02 + 1.1558485254E-02 9.9761159414E-03 1.2204512259E-02 + 1.1827988554E-02 1.0577064090E-02 1.4380179519E-02 + 1.0180239270E-02 8.3034904409E-03 1.1456531220E-02 + 1.0891400533E-02 7.9854922233E-03 1.1108455493E-02 + 1.1673170577E-02 8.0261108167E-03 1.1645402936E-02 + 1.1431790039E-02 7.8478608750E-03 1.1964901666E-02 :LATVEC_SCALE: 3.0960368711E+01 3.0960368711E+01 2.0640245807E+01 :STRIO: -6.8169816093E-01 4.5494026187E-02 -9.4160871578E-02 4.5494026187E-02 -6.7735805207E-01 -1.3184820749E-01 -9.4160871578E-02 -1.3184820749E-01 -6.1686298759E-01 :STRESS: - -1.5698232144E+01 -5.1699879859E+00 -3.9283630413E+00 - -5.1699879859E+00 -8.7204962927E+00 -4.6863856334E+00 - -3.9283630413E+00 -4.6863856334E+00 -1.5381945143E+01 + -1.5698232144E+01 -5.1699879860E+00 -3.9283630412E+00 + -5.1699879860E+00 -8.7204962926E+00 -4.6863856334E+00 + -3.9283630412E+00 -4.6863856334E+00 -1.5381945143E+01 :PRESIO: 6.5863973353E-01 :PRES: 1.3266891193E+01 :PRESIG: 6.7738896254E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9945096621E+02 5.4903379174E-01 -:TENST: -3.2422691376E+00 4.2146848511E-08 -:KENST: 4.6157312788E-03 2.5355845671E-06 -:FENST: -3.2468848688E+00 2.5207198207E-06 -:UENST: -3.2459831416E+00 2.1270592070E-06 -:TSENST: -9.0172727517E-04 3.9323430600E-07 -:AVGV: - 4.6231327626E-04 - 3.3406482679E-04 -:MAXV: - 6.9515549163E-04 - 6.4849604728E-04 :MIND: Si - Si: 7.2123694446E+00 Al - Al: 7.2162313571E+00 Si - Al: 4.2552835823E+00 :MDSTEP: 3 -:MDTM: 8.45 +:MDTM: 8.84 :TWIST: 0 :TEL: 1000 -:TIO: 997.036283944656 +:TIO: 997.03628394372 :TEN: -3.2422706466E+00 :KEN: 4.6045796317E-03 :KENIG: 4.7361390498E-03 :FEN: -3.2468752263E+00 :UEN: -3.2459745223E+00 :TSEN: -9.0070393429E-04 -:NPT_NP_HAMIL: 2.0777043864E-06 +:NPT_NP_HAMIL: 2.0777043939E-06 :R: 1.0815231784E-01 1.2496983723E-01 1.3376918751E-01 5.2688308797E+00 5.2652884334E+00 1.3555856480E-01 @@ -382,120 +355,107 @@ Si - Al: 4.2552835823E+00 1.2853521426E+01 1.8073458037E+01 1.8015873978E+01 1.8005536836E+01 2.3226871187E+01 1.8016577731E+01 :V: - -8.3412963460E-06 5.0084025438E-04 2.9810826557E-04 - 2.2214110995E-05 -8.4346123412E-05 3.5224091127E-04 + -8.3412963463E-06 5.0084025438E-04 2.9810826557E-04 + 2.2214110994E-05 -8.4346123413E-05 3.5224091127E-04 4.4193075114E-04 -2.9008907805E-04 -2.1928872862E-04 - -2.3260903176E-04 -6.9632582012E-05 -3.1691246932E-04 + -2.3260903176E-04 -6.9632582013E-05 -3.1691246932E-04 1.9368826892E-04 3.0527849967E-04 -2.9550886474E-05 -1.2421453225E-04 2.8041337224E-04 -4.7611632199E-05 -5.5370925391E-04 -3.8642197243E-04 1.7770964671E-04 - 2.5429460458E-05 1.1466651868E-04 2.6538393025E-04 + 2.5429460457E-05 1.1466651868E-04 2.6538393025E-04 3.1046019186E-04 -3.0456580324E-04 9.5111532806E-05 - -3.0995839519E-04 2.6580251421E-06 -4.2960275187E-04 - 1.3468296694E-05 3.4797235463E-05 -2.1472470016E-04 - 6.7336012992E-05 -3.0766230569E-04 2.9950442147E-04 + -3.0995839519E-04 2.6580251429E-06 -4.2960275187E-04 + 1.3468296693E-05 3.4797235463E-05 -2.1472470016E-04 + 6.7336012991E-05 -3.0766230569E-04 2.9950442147E-04 3.8009225910E-04 -1.1026152145E-05 2.6166781094E-04 5.4373092321E-04 2.6276381886E-04 -3.7224723062E-05 -4.8269161727E-04 4.1730233468E-04 -2.0801131910E-04 4.2562073771E-05 -5.5937073778E-04 -4.3149596391E-05 - -2.2202552874E-04 4.3402701464E-04 -2.1764760773E-05 + -2.2202552874E-04 4.3402701464E-04 -2.1764760772E-05 -9.8046080119E-05 2.7585042515E-05 -2.9984625603E-04 1.2584962391E-04 1.2299560812E-04 1.4417344350E-04 -1.3871722760E-04 1.7242523355E-05 -5.3432033963E-05 1.9808324873E-04 -2.9772317506E-04 -4.9649653230E-04 - -1.2660513468E-04 -8.6220173785E-05 -1.9557805398E-04 - -5.5740544484E-05 -1.3666727378E-04 1.6504732415E-04 - -2.6169683599E-04 5.9536382024E-05 -1.0412717055E-04 + -1.2660513468E-04 -8.6220173784E-05 -1.9557805398E-04 + -5.5740544485E-05 -1.3666727378E-04 1.6504732415E-04 + -2.6169683599E-04 5.9536382023E-05 -1.0412717055E-04 1.6783599452E-04 2.3476022873E-04 1.5020044311E-04 -5.0807198657E-04 -5.5995359924E-05 2.1793264542E-05 1.9502720201E-04 -2.1136129556E-04 -3.3100956502E-04 2.5813140869E-05 -2.1922991152E-04 3.2478137425E-04 2.8348115402E-04 -1.2845079182E-04 7.5165719136E-05 -1.8267503886E-04 1.6080186295E-04 2.0560898336E-04 - -6.3285270275E-05 -1.6195596144E-05 1.0486352771E-04 + -6.3285270274E-05 -1.6195596144E-05 1.0486352771E-04 -8.2400310886E-05 -3.8467142396E-04 -5.0767861374E-04 1.4451480156E-04 2.9995139407E-04 3.7822007250E-04 - 2.3003674309E-04 -1.8045386409E-06 1.1494865097E-04 - 1.5858473251E-04 2.4841087722E-04 5.2484320806E-05 + 2.3003674309E-04 -1.8045386407E-06 1.1494865097E-04 + 1.5858473251E-04 2.4841087721E-04 5.2484320807E-05 -1.1973209880E-04 1.2378442556E-05 7.3822589122E-05 :F: - -1.2126844999E-02 -8.9774990075E-03 -1.3158970949E-02 - -1.2118256120E-02 -8.5743813768E-03 -1.2982708457E-02 - -1.3356471746E-02 -9.0133476355E-03 -1.2604689617E-02 - -1.1513011965E-02 -8.0409196879E-03 -1.1264045635E-02 - -1.3264451316E-02 -8.9518152550E-03 -1.2585253196E-02 - -1.1916999569E-02 -1.0337343487E-02 -1.3376519949E-02 - -7.6944441470E-03 -7.1017453530E-03 -1.2490211581E-02 - -1.2100018525E-02 -1.0201381890E-02 -1.5346465927E-02 - -1.3389938921E-02 -9.5447861560E-03 -1.3278059190E-02 - -3.3575176352E-03 -1.2647283770E-02 -3.5316031614E-03 - -5.5307971532E-03 -1.3136615062E-02 -4.5134725128E-03 - -5.4533827379E-03 -1.2508408808E-02 -5.9917654934E-03 - -7.1851179922E-03 -1.3449962233E-02 -7.2389046763E-03 - -8.5907516810E-03 -1.6063086809E-02 -7.2246003101E-03 - -3.4582626375E-03 -1.2154435465E-02 -3.6208246418E-03 - -3.8658360465E-03 -1.2366628248E-02 -5.4087338810E-03 - -3.2081416772E-03 -1.4419082605E-02 -6.9093155226E-03 - -4.1271752976E-03 -1.3763026190E-02 -4.9041752546E-03 - 5.6243874046E-03 1.3762245852E-02 5.9117195815E-03 - 6.4761769836E-03 1.4509781972E-02 6.3142749785E-03 - 5.9897713992E-03 1.4103503673E-02 8.1086861233E-03 - 6.0049295054E-03 1.3972364468E-02 7.3428002726E-03 - 5.5660594080E-03 1.4654543859E-02 7.6697900194E-03 - 5.5379813841E-03 1.4487359632E-02 6.6100638190E-03 - 3.9170849714E-03 1.1560639863E-02 5.1907800551E-03 - 7.3822046852E-03 1.5019146099E-02 6.4811747577E-03 - 4.7663811552E-03 1.2947742149E-02 7.0898095897E-03 - 1.0569285914E-02 7.8381462021E-03 9.8509082304E-03 - 1.0587553673E-02 7.6499015149E-03 1.1674950831E-02 - 1.1727925760E-02 8.2786028996E-03 1.2222050589E-02 - 1.2336496090E-02 1.0740560180E-02 1.1707350860E-02 - 1.2851955325E-02 1.1891666827E-02 1.6153276831E-02 - 9.5930005978E-03 7.4208862274E-03 1.0204771158E-02 - 1.0268317979E-02 7.5691768766E-03 1.0360942246E-02 - 1.1728038433E-02 7.5586109686E-03 1.1490286648E-02 - 1.1329869501E-02 7.2868697757E-03 1.2046683366E-02 + -1.2126844999E-02 -8.9774990070E-03 -1.3158970949E-02 + -1.2118256119E-02 -8.5743813780E-03 -1.2982708457E-02 + -1.3356471745E-02 -9.0133476351E-03 -1.2604689618E-02 + -1.1513011968E-02 -8.0409196884E-03 -1.1264045635E-02 + -1.3264451315E-02 -8.9518152547E-03 -1.2585253197E-02 + -1.1916999570E-02 -1.0337343484E-02 -1.3376519948E-02 + -7.6944441489E-03 -7.1017453542E-03 -1.2490211580E-02 + -1.2100018525E-02 -1.0201381887E-02 -1.5346465926E-02 + -1.3389938920E-02 -9.5447861586E-03 -1.3278059192E-02 + -3.3575176360E-03 -1.2647283772E-02 -3.5316031627E-03 + -5.5307971511E-03 -1.3136615062E-02 -4.5134725150E-03 + -5.4533827376E-03 -1.2508408808E-02 -5.9917654920E-03 + -7.1851179923E-03 -1.3449962234E-02 -7.2389046728E-03 + -8.5907516776E-03 -1.6063086807E-02 -7.2246003114E-03 + -3.4582626393E-03 -1.2154435464E-02 -3.6208246423E-03 + -3.8658360480E-03 -1.2366628250E-02 -5.4087338798E-03 + -3.2081416783E-03 -1.4419082601E-02 -6.9093155226E-03 + -4.1271752969E-03 -1.3763026192E-02 -4.9041752554E-03 + 5.6243874043E-03 1.3762245851E-02 5.9117195808E-03 + 6.4761769843E-03 1.4509781972E-02 6.3142749767E-03 + 5.9897713987E-03 1.4103503673E-02 8.1086861237E-03 + 6.0049295026E-03 1.3972364468E-02 7.3428002729E-03 + 5.5660594102E-03 1.4654543862E-02 7.6697900191E-03 + 5.5379813827E-03 1.4487359631E-02 6.6100638189E-03 + 3.9170849717E-03 1.1560639864E-02 5.1907800557E-03 + 7.3822046857E-03 1.5019146096E-02 6.4811747581E-03 + 4.7663811555E-03 1.2947742150E-02 7.0898095897E-03 + 1.0569285915E-02 7.8381462007E-03 9.8509082305E-03 + 1.0587553674E-02 7.6499015164E-03 1.1674950831E-02 + 1.1727925759E-02 8.2786028989E-03 1.2222050589E-02 + 1.2336496089E-02 1.0740560179E-02 1.1707350863E-02 + 1.2851955324E-02 1.1891666829E-02 1.6153276828E-02 + 9.5930005976E-03 7.4208862258E-03 1.0204771160E-02 + 1.0268317979E-02 7.5691768770E-03 1.0360942246E-02 + 1.1728038432E-02 7.5586109672E-03 1.1490286647E-02 + 1.1329869501E-02 7.2868697769E-03 1.2046683365E-02 :LATVEC_SCALE: 3.0961105795E+01 3.0961105795E+01 2.0640737197E+01 :STRIO: -6.8131982890E-01 4.6689146647E-02 -9.4123059658E-02 4.6689146647E-02 -6.7531531607E-01 -1.3117995110E-01 -9.4123059658E-02 -1.3117995110E-01 -6.1669435363E-01 :STRESS: - -1.5695254723E+01 -5.1652006875E+00 -3.9574473360E+00 - -5.1652006875E+00 -8.7116999170E+00 -4.6908065537E+00 + -1.5695254722E+01 -5.1652006875E+00 -3.9574473360E+00 + -5.1652006875E+00 -8.7116999169E+00 -4.6908065537E+00 -3.9574473360E+00 -4.6908065537E+00 -1.5385013549E+01 :PRESIO: 6.5777649953E-01 :PRES: 1.3263989396E+01 :PRESIG: 6.7607551578E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9864607212E+02 1.2233837180E+00 -:TENST: -3.2422696406E+00 7.1152069487E-07 -:KENST: 4.6120140631E-03 5.6499124863E-06 -:FENST: -3.2468816547E+00 4.9899091994E-06 -:UENST: -3.2459802685E+00 4.4187910540E-06 -:TSENST: -9.0138616155E-04 5.7948755521E-07 -:AVGV: - 4.6174659941E-04 - 3.3450263615E-04 -:MAXV: - 6.9820956537E-04 - 6.4226123229E-04 :MIND: Si - Si: 7.2005265945E+00 Al - Al: 7.2082420250E+00 Si - Al: 4.2387322698E+00 :MDSTEP: 4 -:MDTM: 5.94 +:MDTM: 6.31 :TWIST: 0 :TEL: 1000 -:TIO: 994.932830724399 +:TIO: 994.932830725498 :TEN: -3.2422713562E+00 :KEN: 4.5948653234E-03 :KENIG: 4.7261471898E-03 :FEN: -3.2468662215E+00 :UEN: -3.2459659865E+00 :TSEN: -9.0023500100E-04 -:NPT_NP_HAMIL: 4.4254717343E-06 +:NPT_NP_HAMIL: 4.4254717588E-06 :R: 1.0795336334E-01 1.3321260219E-01 1.3863576711E-01 5.2693214841E+00 5.2640348356E+00 1.4132176212E-01 @@ -538,116 +498,103 @@ Si - Al: 4.2387322698E+00 1.8318100362E-05 -8.7202227688E-05 3.4839339650E-04 4.3805152754E-04 -2.9329158351E-04 -2.2358202696E-04 -2.3656260584E-04 -7.2301584071E-05 -3.2086933088E-04 - 1.8959208589E-04 3.0268758488E-04 -3.3649332873E-05 + 1.8959208589E-04 3.0268758488E-04 -3.3649332874E-05 -1.2819099801E-04 2.7734977516E-04 -5.1983861191E-05 -5.5674732450E-04 -3.8910215537E-04 1.7384791163E-04 2.1542541944E-05 1.1148215617E-04 2.6068584151E-04 3.0643948784E-04 -3.0795452143E-04 9.0912981247E-05 - -3.1135199833E-04 -1.4284667699E-06 -4.3117154704E-04 - 1.1693458580E-05 3.0584473434E-05 -2.1639740150E-04 + -3.1135199833E-04 -1.4284667697E-06 -4.3117154705E-04 + 1.1693458580E-05 3.0584473433E-05 -2.1639740150E-04 6.5639740106E-05 -3.1201230299E-04 2.9786481472E-04 3.7814690717E-04 -1.5385766718E-05 2.5958737451E-04 5.4149372978E-04 2.5783142752E-04 -3.9597583851E-05 -4.8428946137E-04 4.1378727822E-04 -2.0938873657E-04 4.1354467049E-05 -5.6392505058E-04 -4.4941237606E-05 - -2.2328344490E-04 4.2979637155E-04 -2.4020318721E-05 - -9.9477924357E-05 2.3162580843E-05 -3.0172987642E-04 - 1.2786758451E-04 1.2774952785E-04 1.4630631653E-04 + -2.2328344490E-04 4.2979637155E-04 -2.4020318720E-05 + -9.9477924357E-05 2.3162580842E-05 -3.0172987642E-04 + 1.2786758450E-04 1.2774952785E-04 1.4630631653E-04 -1.3667553256E-04 2.2142925391E-05 -5.1360067794E-05 2.0029596744E-04 -2.9327252926E-04 -4.9426098934E-04 -1.2471000054E-04 -8.1603464207E-05 -1.9330120712E-04 -5.3922684474E-05 -1.3187111278E-04 1.6779262078E-04 - -2.6009311180E-04 6.4471270855E-05 -1.0200603917E-04 - 1.6932109008E-04 2.3888427353E-04 1.5209667384E-04 - -5.0609244494E-04 -5.0996317662E-05 2.3996162202E-05 - 1.9682515164E-04 -2.0721379192E-04 -3.2895245846E-04 + -2.6009311180E-04 6.4471270854E-05 -1.0200603917E-04 + 1.6932109007E-04 2.3888427353E-04 1.5209667384E-04 + -5.0609244495E-04 -5.0996317664E-05 2.3996162203E-05 + 1.9682515164E-04 -2.0721379191E-04 -3.2895245846E-04 2.9395887065E-05 -2.1680986203E-04 3.2841947500E-04 2.8732612721E-04 -1.2600387677E-04 7.9169624984E-05 -1.7890955496E-04 1.6374783623E-04 2.0992665441E-04 -5.9196318592E-05 -1.2596957279E-05 1.0890785245E-04 -7.8156878601E-05 -3.8105158370E-04 -5.0274677761E-04 1.4788694865E-04 3.0274699427E-04 3.8203037493E-04 - 2.3372116272E-04 7.4107376102E-07 1.1854986494E-04 - 1.6268940956E-04 2.5120160600E-04 5.6403536417E-05 - -1.1603802593E-04 1.4843140042E-05 7.7950266676E-05 + 2.3372116272E-04 7.4107376140E-07 1.1854986494E-04 + 1.6268940956E-04 2.5120160600E-04 5.6403536418E-05 + -1.1603802593E-04 1.4843140043E-05 7.7950266675E-05 :F: - -1.2217124885E-02 -9.3029068647E-03 -1.3542401942E-02 - -1.2190428799E-02 -8.6935534807E-03 -1.3288306815E-02 - -1.4006861034E-02 -9.3176511111E-03 -1.2764667187E-02 - -1.1220489291E-02 -7.9325735367E-03 -1.0727374393E-02 - -1.3847794884E-02 -9.2925489013E-03 -1.2715734930E-02 - -1.1793091538E-02 -1.1310639134E-02 -1.3914099944E-02 - -5.9285865957E-03 -6.0733882270E-03 -1.2165367740E-02 - -1.2541021125E-02 -1.0738463071E-02 -1.6383325408E-02 - -1.4412760213E-02 -9.6920086743E-03 -1.3298781754E-02 - -2.4212000380E-03 -1.2312376645E-02 -2.5041386660E-03 - -5.6788834924E-03 -1.3009391890E-02 -3.9823929460E-03 - -5.5072371517E-03 -1.2025097831E-02 -6.2373067083E-03 - -8.0887929411E-03 -1.3526285889E-02 -8.0801409871E-03 - -1.0263562157E-02 -1.7478982270E-02 -8.1393697432E-03 - -2.4772218217E-03 -1.1559345115E-02 -2.7068179380E-03 - -3.5752466445E-03 -1.1454104196E-02 -4.8738061357E-03 - -2.5873713480E-03 -1.4509723096E-02 -7.0846949862E-03 - -3.8977005010E-03 -1.3498613209E-02 -4.1367748228E-03 - 5.5577097745E-03 1.4017492756E-02 5.8280749176E-03 - 6.8049313136E-03 1.5088068930E-02 6.4724006706E-03 - 6.1417941992E-03 1.4520444939E-02 9.0998219536E-03 - 6.4800728236E-03 1.3939079753E-02 7.5441474395E-03 - 5.7970706570E-03 1.4909055650E-02 8.0775071925E-03 - 5.7962577142E-03 1.4699854738E-02 6.4297138208E-03 - 3.0136452378E-03 1.0722310531E-02 4.7818559941E-03 - 8.1449373758E-03 1.5858868378E-02 6.7320236660E-03 - 4.2306270328E-03 1.2758277810E-02 7.6051554598E-03 - 1.0101321961E-02 7.5555099119E-03 8.8420964071E-03 - 1.0082340154E-02 7.2194680252E-03 1.1620655484E-02 - 1.1839158527E-02 8.2034692877E-03 1.2380824266E-02 - 1.3099889960E-02 1.1490768856E-02 1.1202490869E-02 - 1.3924988640E-02 1.3224600304E-02 1.7939900774E-02 - 9.0089826698E-03 6.5523503428E-03 8.9469578176E-03 - 9.6481259766E-03 7.1580139046E-03 9.6155577599E-03 - 1.1770155384E-02 7.0865838232E-03 1.1318748714E-02 - 1.1213365058E-02 6.7234352015E-03 1.2107569840E-02 + -1.2217124885E-02 -9.3029068634E-03 -1.3542401942E-02 + -1.2190428800E-02 -8.6935534802E-03 -1.3288306814E-02 + -1.4006861034E-02 -9.3176511110E-03 -1.2764667186E-02 + -1.1220489290E-02 -7.9325735350E-03 -1.0727374394E-02 + -1.3847794885E-02 -9.2925489012E-03 -1.2715734931E-02 + -1.1793091538E-02 -1.1310639135E-02 -1.3914099944E-02 + -5.9285865955E-03 -6.0733882269E-03 -1.2165367741E-02 + -1.2541021124E-02 -1.0738463070E-02 -1.6383325407E-02 + -1.4412760213E-02 -9.6920086756E-03 -1.3298781753E-02 + -2.4212000370E-03 -1.2312376644E-02 -2.5041386658E-03 + -5.6788834926E-03 -1.3009391890E-02 -3.9823929454E-03 + -5.5072371531E-03 -1.2025097831E-02 -6.2373067075E-03 + -8.0887929405E-03 -1.3526285888E-02 -8.0801409875E-03 + -1.0263562157E-02 -1.7478982270E-02 -8.1393697427E-03 + -2.4772218224E-03 -1.1559345115E-02 -2.7068179374E-03 + -3.5752466431E-03 -1.1454104196E-02 -4.8738061367E-03 + -2.5873713478E-03 -1.4509723096E-02 -7.0846949867E-03 + -3.8977005017E-03 -1.3498613209E-02 -4.1367748230E-03 + 5.5577097749E-03 1.4017492757E-02 5.8280749171E-03 + 6.8049313130E-03 1.5088068929E-02 6.4724006706E-03 + 6.1417941986E-03 1.4520444939E-02 9.0998219539E-03 + 6.4800728239E-03 1.3939079752E-02 7.5441474390E-03 + 5.7970706572E-03 1.4909055650E-02 8.0775071928E-03 + 5.7962577138E-03 1.4699854738E-02 6.4297138211E-03 + 3.0136452383E-03 1.0722310531E-02 4.7818559937E-03 + 8.1449373755E-03 1.5858868378E-02 6.7320236659E-03 + 4.2306270330E-03 1.2758277809E-02 7.6051554599E-03 + 1.0101321961E-02 7.5555099120E-03 8.8420964071E-03 + 1.0082340154E-02 7.2194680250E-03 1.1620655485E-02 + 1.1839158526E-02 8.2034692874E-03 1.2380824267E-02 + 1.3099889961E-02 1.1490768857E-02 1.1202490869E-02 + 1.3924988639E-02 1.3224600303E-02 1.7939900774E-02 + 9.0089826694E-03 6.5523503422E-03 8.9469578177E-03 + 9.6481259772E-03 7.1580139044E-03 9.6155577593E-03 + 1.1770155385E-02 7.0865838229E-03 1.1318748714E-02 + 1.1213365058E-02 6.7234352008E-03 1.2107569840E-02 :LATVEC_SCALE: 3.0962209575E+01 3.0962209575E+01 2.0641473050E+01 :STRIO: -6.8092321939E-01 4.8128149206E-02 -9.3986186722E-02 4.8128149206E-02 -6.7385198682E-01 -1.3051758611E-01 -9.3986186722E-02 -1.3051758611E-01 -6.1665388589E-01 :STRESS: - -1.5688194542E+01 -5.1562067584E+00 -3.9809197979E+00 - -5.1562067584E+00 -8.7028425407E+00 -4.6917019105E+00 + -1.5688194542E+01 -5.1562067585E+00 -3.9809197979E+00 + -5.1562067585E+00 -8.7028425406E+00 -4.6917019105E+00 -3.9809197979E+00 -4.6917019105E+00 -1.5385092662E+01 :PRESIO: 6.5714303070E-01 :PRES: 1.3258709915E+01 :PRESIG: 6.7457704570E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9771776177E+02 1.9255599454E+00 -:TENST: -3.2422700695E+00 9.6662490012E-07 -:KENST: 4.6077268782E-03 8.8927496893E-06 -:FENST: -3.2468777964E+00 7.9581687840E-06 -:UENST: -3.2459766980E+00 7.2724994697E-06 -:TSENST: -9.0109837141E-04 7.0733574689E-07 -:AVGV: - 4.6125048154E-04 - 3.3502799563E-04 -:MAXV: - 7.0113562670E-04 - 6.3565960192E-04 :MIND: Si - Si: 7.1888431156E+00 Al - Al: 7.2004046644E+00 Si - Al: 4.2224503159E+00 :MDSTEP: 5 -:MDTM: 6.51 +:MDTM: 6.86 :TWIST: 0 :TEL: 1000 -:TIO: 993.219787499298 +:TIO: 993.219787502013 :TEN: -3.2422683857E+00 :KEN: 4.5869540327E-03 :KENIG: 4.7180098622E-03 :FEN: -3.2468553397E+00 :UEN: -3.2459554076E+00 :TSEN: -8.9993206065E-04 -:NPT_NP_HAMIL: 6.8443782862E-06 +:NPT_NP_HAMIL: 6.8443782976E-06 :R: 1.0769006125E-01 1.4141927477E-01 1.4343870080E-01 5.2698091615E+00 5.2627943865E+00 1.4702401828E-01 @@ -686,120 +633,107 @@ Si - Al: 4.2224503159E+00 1.2860036105E+01 1.8083308146E+01 1.8019298722E+01 1.8003255576E+01 2.3229328163E+01 1.8020719712E+01 :V: - -1.6246865833E-05 4.9635571120E-04 2.9031688865E-04 - 1.4407444992E-05 -9.0178329949E-05 3.4474384194E-04 + -1.6246865834E-05 4.9635571120E-04 2.9031688865E-04 + 1.4407444991E-05 -9.0178329949E-05 3.4474384194E-04 4.3433687276E-04 -2.9685449399E-04 -2.2813022843E-04 -2.4063534608E-04 -7.5003605512E-05 -3.2493993066E-04 1.8546493597E-04 3.0024572019E-04 -3.7827022225E-05 -1.3224666267E-04 2.7420753448E-04 -5.6583582975E-05 -5.5970549603E-04 -3.9179412709E-04 1.7023580016E-04 1.7524455033E-05 1.0821533479E-04 2.5587094510E-04 - 3.0234771240E-04 -3.1166595658E-04 8.6779221865E-05 - -3.1271692061E-04 -5.4154593049E-06 -4.3278705778E-04 - 9.8775896440E-06 2.6431704992E-05 -2.1809021407E-04 - 6.3980154967E-05 -3.1648631080E-04 2.9640263035E-04 + 3.0234771240E-04 -3.1166595659E-04 8.6779221865E-05 + -3.1271692061E-04 -5.4154593042E-06 -4.3278705778E-04 + 9.8775896439E-06 2.6431704992E-05 -2.1809021407E-04 + 6.3980154966E-05 -3.1648631080E-04 2.9640263035E-04 3.7623549344E-04 -1.9791647878E-05 2.5745736427E-04 - 5.3918358510E-04 2.5265664271E-04 -4.2305454253E-05 + 5.3918358510E-04 2.5265664271E-04 -4.2305454252E-05 -4.8599545333E-04 4.1081933684E-04 -2.1065568106E-04 - 4.0274730350E-05 -5.6868470112E-04 -4.6602339686E-05 - -2.2453768285E-04 4.2590357342E-04 -2.6357804195E-05 - -1.0092499648E-04 1.8837639263E-05 -3.0363199606E-04 + 4.0274730350E-05 -5.6868470112E-04 -4.6602339687E-05 + -2.2453768285E-04 4.2590357342E-04 -2.6357804194E-05 + -1.0092499648E-04 1.8837639262E-05 -3.0363199606E-04 1.2997844158E-04 1.3270978833E-04 1.4854267659E-04 - -1.3463856076E-04 2.7266594427E-05 -4.9275789988E-05 + -1.3463856077E-04 2.7266594427E-05 -4.9275789988E-05 2.0273882131E-04 -2.8892906287E-04 -4.9211874805E-04 - -1.2276011099E-04 -7.7060559302E-05 -1.9112097703E-04 + -1.2276011099E-04 -7.7060559303E-05 -1.9112097703E-04 -5.2070672662E-05 -1.2709534675E-04 1.7082681094E-04 - -2.5862637341E-04 6.9543215744E-05 -1.0003071569E-04 + -2.5862637341E-04 6.9543215743E-05 -1.0003071569E-04 1.7065240491E-04 2.4294210430E-04 1.5399143456E-04 - -5.0429394431E-04 -4.5749588889E-05 2.6308611460E-05 + -5.0429394431E-04 -4.5749588890E-05 2.6308611460E-05 1.9861775970E-04 -2.0330319546E-04 -3.2700499134E-04 3.2853346303E-05 -2.1466970428E-04 3.3201116435E-04 2.9125884764E-04 -1.2380734284E-04 8.3231808755E-05 -1.7525570306E-04 1.6681690274E-04 2.1448906991E-04 -5.4894246639E-05 -8.7498885400E-06 1.1288471286E-04 - -7.3612284095E-05 -3.7730853160E-04 -4.9764265846E-04 + -7.3612284096E-05 -3.7730853160E-04 -4.9764265846E-04 1.5119772882E-04 3.0551945688E-04 3.8575749838E-04 - 2.3740751976E-04 3.1535889041E-06 1.2201018242E-04 + 2.3740751976E-04 3.1535889044E-06 1.2201018242E-04 1.6695791502E-04 2.5405776665E-04 6.0321511766E-05 - -1.1247756320E-04 1.7135604113E-05 8.2174187426E-05 + -1.1247756320E-04 1.7135604114E-05 8.2174187426E-05 :F: - -1.2297921841E-02 -9.6228935698E-03 -1.3902385902E-02 - -1.2242823358E-02 -8.8004526965E-03 -1.3580984522E-02 - -1.4643176743E-02 -9.6177113241E-03 -1.2911441098E-02 - -1.0912690925E-02 -7.8216815123E-03 -1.0174801454E-02 - -1.4413879273E-02 -9.6238325933E-03 -1.2837247790E-02 - -1.1663040778E-02 -1.2265592171E-02 -1.4422840573E-02 - -4.1571958537E-03 -5.0373251496E-03 -1.1877655361E-02 - -1.2976045060E-02 -1.1273769216E-02 -1.7411261002E-02 - -1.5421049708E-02 -9.8271068310E-03 -1.3295196494E-02 - -1.4789174325E-03 -1.1991835116E-02 -1.4684934148E-03 - -5.8183903951E-03 -1.2869773936E-02 -3.4500410866E-03 - -5.5467611421E-03 -1.1530319602E-02 -6.4773396329E-03 - -8.9793197224E-03 -1.3602005101E-02 -8.9095324518E-03 - -1.1964664141E-02 -1.8914165188E-02 -9.0978918011E-03 - -1.5040256471E-03 -1.0979975966E-02 -1.7944044055E-03 - -3.3006590547E-03 -1.0534972561E-02 -4.3394720405E-03 - -1.9771684081E-03 -1.4577423492E-02 -7.2371405086E-03 - -3.6676232981E-03 -1.3222692324E-02 -3.3574026752E-03 - 5.4734910615E-03 1.4265762547E-02 5.7354667198E-03 - 7.1257411763E-03 1.5653532861E-02 6.6228339854E-03 - 6.2993518847E-03 1.4925133843E-02 1.0066791673E-02 - 6.9374105100E-03 1.3899942307E-02 7.7357063939E-03 - 6.0223105134E-03 1.5148995348E-02 8.4765838434E-03 - 6.0476208977E-03 1.4897368164E-02 6.2301959829E-03 - 2.1262285048E-03 9.8871795897E-03 4.3955123841E-03 - 8.9057430701E-03 1.6691608862E-02 6.9862770381E-03 - 3.6695718330E-03 1.2539203790E-02 8.1267114377E-03 - 9.6210719078E-03 7.2768120363E-03 7.8241522319E-03 - 9.5626127066E-03 6.7830880121E-03 1.1560942826E-02 - 1.1937766896E-02 8.1221017867E-03 1.2520263651E-02 + -1.2297921841E-02 -9.6228935706E-03 -1.3902385902E-02 + -1.2242823358E-02 -8.8004526962E-03 -1.3580984522E-02 + -1.4643176744E-02 -9.6177113230E-03 -1.2911441098E-02 + -1.0912690924E-02 -7.8216815125E-03 -1.0174801453E-02 + -1.4413879273E-02 -9.6238325934E-03 -1.2837247789E-02 + -1.1663040778E-02 -1.2265592172E-02 -1.4422840574E-02 + -4.1571958527E-03 -5.0373251492E-03 -1.1877655361E-02 + -1.2976045060E-02 -1.1273769216E-02 -1.7411261003E-02 + -1.5421049708E-02 -9.8271068306E-03 -1.3295196494E-02 + -1.4789174327E-03 -1.1991835116E-02 -1.4684934139E-03 + -5.8183903954E-03 -1.2869773936E-02 -3.4500410862E-03 + -5.5467611418E-03 -1.1530319601E-02 -6.4773396331E-03 + -8.9793197232E-03 -1.3602005101E-02 -8.9095324522E-03 + -1.1964664141E-02 -1.8914165188E-02 -9.0978918013E-03 + -1.5040256460E-03 -1.0979975965E-02 -1.7944044052E-03 + -3.3006590552E-03 -1.0534972561E-02 -4.3394720404E-03 + -1.9771684077E-03 -1.4577423492E-02 -7.2371405082E-03 + -3.6676232974E-03 -1.3222692324E-02 -3.3574026752E-03 + 5.4734910613E-03 1.4265762546E-02 5.7354667202E-03 + 7.1257411763E-03 1.5653532861E-02 6.6228339853E-03 + 6.2993518847E-03 1.4925133843E-02 1.0066791672E-02 + 6.9374105101E-03 1.3899942307E-02 7.7357063942E-03 + 6.0223105133E-03 1.5148995348E-02 8.4765838430E-03 + 6.0476208980E-03 1.4897368164E-02 6.2301959825E-03 + 2.1262285044E-03 9.8871795893E-03 4.3955123842E-03 + 8.9057430700E-03 1.6691608862E-02 6.9862770379E-03 + 3.6695718328E-03 1.2539203791E-02 8.1267114375E-03 + 9.6210719073E-03 7.2768120356E-03 7.8241522318E-03 + 9.5626127067E-03 6.7830880124E-03 1.1560942826E-02 + 1.1937766896E-02 8.1221017868E-03 1.2520263651E-02 1.3847305278E-02 1.2226065370E-02 1.0688132845E-02 - 1.5044441304E-02 1.4575546657E-02 1.9738658209E-02 - 8.4290532367E-03 5.6990533383E-03 7.6845671118E-03 - 9.0325130553E-03 6.7538623193E-03 8.8739766953E-03 - 1.1799831704E-02 6.6107188617E-03 1.1130782637E-02 - 1.1083287240E-02 6.1575526566E-03 1.2147976546E-02 + 1.5044441304E-02 1.4575546658E-02 1.9738658210E-02 + 8.4290532369E-03 5.6990533379E-03 7.6845671113E-03 + 9.0325130549E-03 6.7538623193E-03 8.8739766957E-03 + 1.1799831704E-02 6.6107188611E-03 1.1130782637E-02 + 1.1083287240E-02 6.1575526571E-03 1.2147976546E-02 :LATVEC_SCALE: 3.0963676503E+01 3.0963676503E+01 2.0642451002E+01 :STRIO: -6.8084449711E-01 4.9837419669E-02 -9.3798158111E-02 4.9837419669E-02 -6.7329989692E-01 -1.2993073708E-01 - -9.3798158111E-02 -1.2993073708E-01 -6.1704661535E-01 + -9.3798158111E-02 -1.2993073708E-01 -6.1704661536E-01 :STRESS: -1.5677094184E+01 -5.1429907041E+00 -3.9987766270E+00 - -5.1429907041E+00 -8.6938971869E+00 -4.6890775742E+00 - -3.9987766270E+00 -4.6890775742E+00 -1.5382210651E+01 + -5.1429907041E+00 -8.6938971868E+00 -4.6890775742E+00 + -3.9987766270E+00 -4.6890775742E+00 -1.5382210650E+01 :PRESIO: 6.5706366979E-01 -:PRES: 1.3251067341E+01 +:PRES: 1.3251067340E+01 :PRESIG: 6.7331987451E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9681816692E+02 2.4906441920E+00 -:TENST: -3.2422697327E+00 1.0966282781E-06 -:KENST: 4.6035723091E-03 1.1502459540E-05 -:FENST: -3.2468733050E+00 1.1460998335E-05 -:UENST: -3.2459724399E+00 1.0716079705E-05 -:TSENST: -9.0086510926E-04 7.8606870835E-07 -:AVGV: - 4.6093881494E-04 - 3.3572716790E-04 -:MAXV: - 7.0409737108E-04 - 6.2883122688E-04 :MIND: Si - Si: 7.1773183685E+00 Al - Al: 7.1927210421E+00 Si - Al: 4.2064505946E+00 :MDSTEP: 6 -:MDTM: 5.96 +:MDTM: 6.25 :TWIST: 0 :TEL: 1000 -:TIO: 992.390059398623 +:TIO: 992.390059401729 :TEN: -3.2422594031E+00 :KEN: 4.5831221269E-03 -:KENIG: 4.7140684733E-03 +:KENIG: 4.7140684734E-03 :FEN: -3.2468425253E+00 :UEN: -3.2459427308E+00 :TSEN: -8.9979442651E-04 -:NPT_NP_HAMIL: 9.3338825992E-06 +:NPT_NP_HAMIL: 9.3338826318E-06 :R: 1.0736157946E-01 1.4959575530E-01 1.4818041989E-01 5.2702927636E+00 5.2615640542E+00 1.5266897469E-01 @@ -838,120 +772,107 @@ Si - Al: 4.2064505946E+00 1.2863624338E+01 1.8088617614E+01 1.8021421325E+01 1.8002515427E+01 2.3231014899E+01 1.8023209941E+01 :V: - -2.0276288468E-05 4.9464274423E-04 2.8663492201E-04 - 1.0482580067E-05 -9.3284001095E-05 3.4131993685E-04 + -2.0276288468E-05 4.9464274423E-04 2.8663492202E-04 + 1.0482580066E-05 -9.3284001096E-05 3.4131993685E-04 4.3082233704E-04 -3.0080950257E-04 -2.3295772390E-04 - -2.4485079161E-04 -7.7749315126E-05 -3.2915483247E-04 - 1.8132069931E-04 2.9797772101E-04 -4.2092182819E-05 + -2.4485079161E-04 -7.7749315126E-05 -3.2915483248E-04 + 1.8132069931E-04 2.9797772101E-04 -4.2092182820E-05 -1.3639856233E-04 2.7101017997E-04 -6.1415394743E-05 -5.6263528417E-04 -3.9453403740E-04 1.6687000325E-04 1.3370906482E-05 1.0486971023E-04 2.5095496984E-04 2.9820786078E-04 -3.1573068780E-04 8.2718193814E-05 - -3.1408053143E-04 -9.3150979028E-06 -4.3448692944E-04 - 8.0208733928E-06 2.2337774680E-05 -2.1982463235E-04 + -3.1408053143E-04 -9.3150979021E-06 -4.3448692944E-04 + 8.0208733927E-06 2.2337774679E-05 -2.1982463235E-04 6.2364460803E-05 -3.2111637116E-04 2.9514295267E-04 3.7439120989E-04 -2.4253507969E-05 2.5529970310E-04 - 5.3683323187E-04 2.4724476397E-04 -4.5372054030E-05 + 5.3683323187E-04 2.4724476397E-04 -4.5372054029E-05 -4.8785734271E-04 4.0842483911E-04 -2.1183278612E-04 - 3.9319524972E-05 -5.7370573784E-04 -4.8139776358E-05 + 3.9319524972E-05 -5.7370573784E-04 -4.8139776359E-05 -2.2581325511E-04 4.2238648116E-04 -2.8776570624E-05 - -1.0239847232E-04 1.4607912824E-05 -3.0557837591E-04 + -1.0239847232E-04 1.4607912823E-05 -3.0557837591E-04 1.3219158562E-04 1.3789512054E-04 1.5089666200E-04 -1.3261684376E-04 3.2621574016E-05 -4.7182174532E-05 2.0543623242E-04 -2.8471408455E-04 -4.9011659554E-04 -1.2076829277E-04 -7.2591938058E-05 -1.8905336942E-04 -5.0187439555E-05 -1.2234711757E-04 1.7416804425E-04 - -2.5731888187E-04 7.4762827788E-05 -9.8213053055E-05 + -2.5731888187E-04 7.4762827787E-05 -9.8213053056E-05 1.7185201584E-04 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-1.3043917086E-02 - -1.0590390751E-02 -7.7084237928E-03 -9.6073152777E-03 - -1.4961922897E-02 -9.9450533046E-03 -1.2948980190E-02 + -1.2368005292E-02 -9.9370589181E-03 -1.4238023063E-02 + -1.2275428545E-02 -8.8937130807E-03 -1.3859802165E-02 + -1.5264744912E-02 -9.9122087046E-03 -1.3043917086E-02 + -1.0590390751E-02 -7.7084237928E-03 -9.6073152778E-03 + -1.4961922897E-02 -9.9450533048E-03 -1.2948980190E-02 -1.1525130539E-02 -1.3202338589E-02 -1.4902591829E-02 - -2.3820601459E-03 -3.9946955235E-03 -1.1628854026E-02 - -1.3403378903E-02 -1.1806176653E-02 -1.8428888981E-02 - -1.6413659974E-02 -9.9484559842E-03 -1.3267183689E-02 - -5.3226447363E-04 -1.1687347905E-02 -4.2629777536E-04 - -5.9499694142E-03 -1.2718039932E-02 -2.9166359116E-03 - -5.5723937293E-03 -1.1023475711E-02 -6.7123533948E-03 - -9.8553454897E-03 -1.3676606208E-02 -9.7249642340E-03 - -1.3691188560E-02 -2.0366504289E-02 -1.0096419489E-02 - -5.4012047746E-04 -1.0417500485E-02 -8.8543248707E-04 - -3.0431324182E-03 -9.6098678411E-03 -3.8063519797E-03 - -1.3774392859E-03 -1.4623094588E-02 -7.3676581729E-03 - -3.4380798234E-03 -1.2935254134E-02 -2.5671419015E-03 - 5.3708754154E-03 1.4506107556E-02 5.6338390497E-03 - 7.4379041635E-03 1.6205526595E-02 6.7648657493E-03 - 6.4611645309E-03 1.5317101004E-02 1.1009241302E-02 - 7.3763417031E-03 1.3855170397E-02 7.9173539751E-03 - 6.2413035440E-03 1.5374073688E-02 8.8658143690E-03 - 6.2920470341E-03 1.5078809113E-02 6.0105114789E-03 - 1.2565210009E-03 9.0561451304E-03 4.0336483882E-03 - 9.6632307581E-03 1.7515079234E-02 7.2427447172E-03 - 3.0830468215E-03 1.2289516481E-02 8.6537775267E-03 - 9.1297314583E-03 7.0034210690E-03 6.7984875531E-03 - 9.0287926513E-03 6.3414119189E-03 1.1496719402E-02 - 1.2023936711E-02 8.0345703823E-03 1.2640231044E-02 - 1.4578256023E-02 1.2945649445E-02 1.0163098702E-02 - 1.6206311708E-02 1.5942242347E-02 2.1547299521E-02 - 7.8551858159E-03 4.8623134523E-03 6.4186891498E-03 - 8.4221488087E-03 6.3573880114E-03 8.1374615349E-03 - 1.1817102159E-02 6.1310447443E-03 1.0926709486E-02 - 1.0940755322E-02 5.5902450746E-03 1.2168318705E-02 + -2.3820601457E-03 -3.9946955236E-03 -1.1628854027E-02 + -1.3403378903E-02 -1.1806176654E-02 -1.8428888981E-02 + -1.6413659974E-02 -9.9484559845E-03 -1.3267183689E-02 + -5.3226447384E-04 -1.1687347904E-02 -4.2629777555E-04 + -5.9499694148E-03 -1.2718039931E-02 -2.9166359112E-03 + -5.5723937295E-03 -1.1023475711E-02 -6.7123533946E-03 + -9.8553454895E-03 -1.3676606207E-02 -9.7249642343E-03 + -1.3691188559E-02 -2.0366504289E-02 -1.0096419489E-02 + -5.4012047746E-04 -1.0417500485E-02 -8.8543248719E-04 + -3.0431324176E-03 -9.6098678411E-03 -3.8063519799E-03 + -1.3774392861E-03 -1.4623094589E-02 -7.3676581731E-03 + -3.4380798232E-03 -1.2935254135E-02 -2.5671419019E-03 + 5.3708754150E-03 1.4506107556E-02 5.6338390498E-03 + 7.4379041631E-03 1.6205526595E-02 6.7648657493E-03 + 6.4611645307E-03 1.5317101005E-02 1.1009241302E-02 + 7.3763417029E-03 1.3855170397E-02 7.9173539748E-03 + 6.2413035442E-03 1.5374073688E-02 8.8658143689E-03 + 6.2920470343E-03 1.5078809113E-02 6.0105114786E-03 + 1.2565210008E-03 9.0561451303E-03 4.0336483883E-03 + 9.6632307582E-03 1.7515079234E-02 7.2427447175E-03 + 3.0830468216E-03 1.2289516481E-02 8.6537775266E-03 + 9.1297314582E-03 7.0034210689E-03 6.7984875535E-03 + 9.0287926511E-03 6.3414119191E-03 1.1496719402E-02 + 1.2023936711E-02 8.0345703826E-03 1.2640231044E-02 + 1.4578256024E-02 1.2945649445E-02 1.0163098702E-02 + 1.6206311708E-02 1.5942242347E-02 2.1547299520E-02 + 7.8551858160E-03 4.8623134519E-03 6.4186891496E-03 + 8.4221488088E-03 6.3573880112E-03 8.1374615347E-03 + 1.1817102159E-02 6.1310447441E-03 1.0926709486E-02 + 1.0940755322E-02 5.5902450748E-03 1.2168318705E-02 :LATVEC_SCALE: 3.0965500904E+01 3.0965500904E+01 2.0643667270E+01 :STRIO: - -6.8120765568E-01 5.1829004740E-02 -9.3578608538E-02 + -6.8120765568E-01 5.1829004740E-02 -9.3578608539E-02 5.1829004740E-02 -6.7378273038E-01 -1.2944925858E-01 - -9.3578608538E-02 -1.2944925858E-01 -6.1798643106E-01 + -9.3578608539E-02 -1.2944925858E-01 -6.1798643106E-01 :STRESS: -1.5662025503E+01 -5.1255249913E+00 -4.0109832515E+00 - -5.1255249913E+00 -8.6848768942E+00 -4.6829256963E+00 + -5.1255249913E+00 -8.6848768943E+00 -4.6829256963E+00 -4.0109832515E+00 -4.6829256963E+00 -1.5376434945E+01 :PRESIO: 6.5765893904E-01 :PRES: 1.3241112448E+01 -:PRESIG: 6.7263848431E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9608014900E+02 2.8094084772E+00 -:TENST: -3.2422680111E+00 3.9774657776E-06 -:KENST: 4.6001639454E-03 1.2974598076E-05 -:FENST: -3.2468681751E+00 1.5525494033E-05 -:UENST: -3.2459674884E+00 1.4774499445E-05 -:TSENST: -9.0068666213E-04 8.2105839793E-07 -:AVGV: - 4.6085343294E-04 - 3.3663458794E-04 -:MAXV: - 7.0715003192E-04 - 6.2181400305E-04 +:PRESIG: 6.7263848432E-01 :MIND: Si - Si: 7.1659493075E+00 Al - Al: 7.1851914980E+00 Si - Al: 4.1907439304E+00 :MDSTEP: 7 -:MDTM: 6.43 +:MDTM: 6.89 :TWIST: 0 :TEL: 1000 -:TIO: 992.628063912673 +:TIO: 992.628063916736 :TEN: -3.2422435565E+00 :KEN: 4.5842212952E-03 :KENIG: 4.7151990465E-03 :FEN: -3.2468277778E+00 :UEN: -3.2459279585E+00 :TSEN: -8.9981938374E-04 -:NPT_NP_HAMIL: 1.1956871049E-05 +:NPT_NP_HAMIL: 1.1956870957E-05 :R: 1.0696701679E-01 1.5774784798E-01 1.5286332525E-01 5.2707707948E+00 5.2603404640E+00 1.5826018767E-01 @@ -991,78 +912,78 @@ Si - Al: 4.1907439304E+00 1.8002033634E+01 2.3232996288E+01 1.8025976310E+01 :V: -2.4360643759E-05 4.9324500433E-04 2.8307591617E-04 - 6.5416463467E-06 -9.6511204135E-05 3.3808517237E-04 + 6.5416463463E-06 -9.6511204136E-05 3.3808517237E-04 4.2746210126E-04 -3.0513204649E-04 -2.3804536759E-04 -2.4918687432E-04 -8.0534981125E-05 -3.3348304292E-04 1.7713871444E-04 2.9585227858E-04 -4.6445320904E-05 -1.4063781210E-04 2.6772932472E-04 -6.6473121481E-05 -5.6548198257E-04 -3.9728374249E-04 1.6371528906E-04 - 9.0749507770E-06 1.0142891239E-04 2.4590576978E-04 + 9.0749507766E-06 1.0142891239E-04 2.4590576978E-04 2.9398620287E-04 -3.2011999770E-04 7.8722077243E-05 - -3.1541111267E-04 -1.3138375907E-05 -4.3622709983E-04 - 6.1215201457E-06 1.8297060852E-05 -2.2158068054E-04 - 6.0787880898E-05 -3.2587404998E-04 2.9405507055E-04 - 3.7257658913E-04 -2.8776764036E-05 2.5308825623E-04 - 5.3437399475E-04 2.4155372682E-04 -4.8812510630E-05 + -3.1541111267E-04 -1.3138375906E-05 -4.3622709983E-04 + 6.1215201454E-06 1.8297060852E-05 -2.2158068054E-04 + 6.0787880897E-05 -3.2587404998E-04 2.9405507055E-04 + 3.7257658913E-04 -2.8776764036E-05 2.5308825622E-04 + 5.3437399475E-04 2.4155372682E-04 -4.8812510629E-05 -4.8983119197E-04 4.0655345595E-04 -2.1290087024E-04 - 3.8477941317E-05 -5.7893644354E-04 -4.9551254421E-05 - -2.2709238988E-04 4.1920315934E-04 -3.1271199259E-05 - -1.0389061358E-04 1.0468279837E-05 -3.0753729834E-04 + 3.8477941318E-05 -5.7893644354E-04 -4.9551254421E-05 + -2.2709238988E-04 4.1920315934E-04 -3.1271199258E-05 + -1.0389061358E-04 1.0468279836E-05 -3.0753729834E-04 1.3449141158E-04 1.4329870913E-04 1.5335419272E-04 -1.3059584571E-04 3.8210493505E-05 -4.5073296320E-05 2.0837403791E-04 -2.8059499675E-04 -4.8820854453E-04 -1.1872438328E-04 -6.8184084878E-05 -1.8707866188E-04 -4.8266320759E-05 -1.1761015134E-04 1.7780202493E-04 - -2.5614434027E-04 8.0126906644E-05 -9.6546888405E-05 + -2.5614434027E-04 8.0126906642E-05 -9.6546888406E-05 1.7290966004E-04 2.5092953929E-04 1.5784506307E-04 - -5.0131032655E-04 -3.4488991463E-05 3.1288633748E-05 - 2.0219617391E-04 -1.9623942174E-04 -3.2346864174E-04 + -5.0131032655E-04 -3.4488991464E-05 3.1288633748E-05 + 2.0219617391E-04 -1.9623942173E-04 -3.2346864175E-04 3.9404495025E-05 -2.1124477702E-04 3.3911986714E-04 - 2.9944253669E-04 -1.2017991641E-04 9.1566957987E-05 + 2.9944253669E-04 -1.2017991641E-04 9.1566957988E-05 -1.6830204153E-04 1.7336547955E-04 2.2439134796E-04 - -4.5646915891E-05 -3.0098972246E-07 1.2066797546E-04 + -4.5646915890E-05 -3.0098972246E-07 1.2066797546E-04 -6.3532590599E-05 -3.6945858714E-04 -4.8693932399E-04 1.5768771412E-04 3.1108274451E-04 3.9304155429E-04 - 2.4485566222E-04 7.6050788244E-06 1.2855550823E-04 + 2.4485566222E-04 7.6050788246E-06 1.2855550823E-04 1.7602842831E-04 2.6002186593E-04 6.8169222184E-05 - -1.0576889372E-04 2.1217668712E-05 9.0927727365E-05 + -1.0576889372E-04 2.1217668713E-05 9.0927727365E-05 :F: - -1.2425886420E-02 -1.0245773235E-02 -1.4549582708E-02 - -1.2286599393E-02 -8.9728876016E-03 -1.4125143966E-02 + -1.2425886420E-02 -1.0245773234E-02 -1.4549582708E-02 + -1.2286599394E-02 -8.9728876017E-03 -1.4125143966E-02 -1.5871355400E-02 -1.0199704656E-02 -1.3161128785E-02 - -1.0253885148E-02 -7.5935325087E-03 -9.0240797011E-03 + -1.0253885148E-02 -7.5935325087E-03 -9.0240797018E-03 -1.5491195034E-02 -1.0254968397E-02 -1.3049514437E-02 - -1.1378782749E-02 -1.4121497773E-02 -1.5352305945E-02 - -6.0393944753E-04 -2.9454067652E-03 -1.1421080690E-02 - -1.3822174782E-02 -1.2334164029E-02 -1.9434980199E-02 - -1.7391243751E-02 -1.0055595609E-02 -1.3214155175E-02 - 4.1779122327E-04 -1.1400409405E-02 6.2065450766E-04 - -6.0741037751E-03 -1.2555884207E-02 -2.3829697231E-03 - -5.5834944567E-03 -1.0504924654E-02 -6.9426429072E-03 - -1.0716417352E-02 -1.3749104269E-02 -1.0525977701E-02 - -1.5439567281E-02 -2.1832703416E-02 -1.1131773550E-02 - 4.1354605386E-04 -9.8733365039E-03 1.8358745115E-05 - -2.8044858594E-03 -8.6792928792E-03 -3.2747646837E-03 - -7.8803119558E-04 -1.4648029177E-02 -7.4765316155E-03 - -3.2098489879E-03 -1.2636710530E-02 -1.7660277290E-03 - 5.2503378155E-03 1.4737455902E-02 5.5234610498E-03 - 7.7415364744E-03 1.6742846950E-02 6.8973791953E-03 - 6.6255867614E-03 1.5695630316E-02 1.1926670206E-02 - 7.7964771351E-03 1.3805179252E-02 8.0896655390E-03 - 6.4529582037E-03 1.5584957539E-02 9.2438621874E-03 + -1.1378782749E-02 -1.4121497772E-02 -1.5352305945E-02 + -6.0393944789E-04 -2.9454067656E-03 -1.1421080690E-02 + -1.3822174781E-02 -1.2334164029E-02 -1.9434980199E-02 + -1.7391243750E-02 -1.0055595609E-02 -1.3214155175E-02 + 4.1779122315E-04 -1.1400409405E-02 6.2065450743E-04 + -6.0741037750E-03 -1.2555884207E-02 -2.3829697230E-03 + -5.5834944572E-03 -1.0504924655E-02 -6.9426429067E-03 + -1.0716417352E-02 -1.3749104269E-02 -1.0525977700E-02 + -1.5439567280E-02 -2.1832703416E-02 -1.1131773549E-02 + 4.1354605347E-04 -9.8733365038E-03 1.8358744851E-05 + -2.8044858588E-03 -8.6792928796E-03 -3.2747646839E-03 + -7.8803119582E-04 -1.4648029177E-02 -7.4765316156E-03 + -3.2098489881E-03 -1.2636710530E-02 -1.7660277289E-03 + 5.2503378154E-03 1.4737455901E-02 5.5234610496E-03 + 7.7415364743E-03 1.6742846950E-02 6.8973791953E-03 + 6.6255867617E-03 1.5695630317E-02 1.1926670207E-02 + 7.7964771350E-03 1.3805179252E-02 8.0896655390E-03 + 6.4529582040E-03 1.5584957539E-02 9.2438621879E-03 6.5288867830E-03 1.5243708217E-02 5.7704691936E-03 - 4.0555887309E-04 8.2306464226E-03 3.6970605390E-03 - 1.0415964615E-02 1.8328651903E-02 7.4997362139E-03 - 2.4704303208E-03 1.2007378196E-02 9.1862511459E-03 - 8.6287626408E-03 6.7366618505E-03 5.7651421393E-03 - 8.4821320418E-03 5.8940986290E-03 1.1427763200E-02 - 1.2098141639E-02 7.9412878848E-03 1.2741262784E-02 - 1.5291292939E-02 1.3648768984E-02 9.6265199790E-03 - 1.7406462082E-02 1.7323427716E-02 2.3363696094E-02 - 7.2880249261E-03 4.0435382123E-03 5.1508021724E-03 - 7.8181536356E-03 5.9701359575E-03 7.4074783017E-03 - 1.1822426499E-02 5.6484086007E-03 1.0707180616E-02 - 1.0786540370E-02 5.0211430834E-03 1.2169245707E-02 + 4.0555887329E-04 8.2306464229E-03 3.6970605393E-03 + 1.0415964615E-02 1.8328651902E-02 7.4997362139E-03 + 2.4704303209E-03 1.2007378196E-02 9.1862511460E-03 + 8.6287626410E-03 6.7366618504E-03 5.7651421396E-03 + 8.4821320418E-03 5.8940986293E-03 1.1427763200E-02 + 1.2098141638E-02 7.9412878849E-03 1.2741262783E-02 + 1.5291292939E-02 1.3648768984E-02 9.6265199791E-03 + 1.7406462082E-02 1.7323427716E-02 2.3363696093E-02 + 7.2880249263E-03 4.0435382123E-03 5.1508021725E-03 + 7.8181536352E-03 5.9701359575E-03 7.4074783016E-03 + 1.1822426499E-02 5.6484086009E-03 1.0707180616E-02 + 1.0786540370E-02 5.0211430836E-03 1.2169245706E-02 :LATVEC_SCALE: 3.0967675147E+01 3.0967675147E+01 2.0645116765E+01 :STRIO: -6.8188177979E-01 5.4094895749E-02 -9.3313471894E-02 @@ -1075,39 +996,26 @@ Si - Al: 4.1907439304E+00 :PRESIO: 6.5880448768E-01 :PRES: 1.3228877598E+01 :PRESIG: 6.7265810092E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9558699399E+02 2.8678297997E+00 -:TENST: -3.2422645176E+00 9.3161697503E-06 -:KENST: 4.5978864239E-03 1.3244403334E-05 -:FENST: -3.2468624040E+00 2.0160252328E-05 -:UENST: -3.2459618413E+00 1.9453498754E-05 -:TSENST: -9.0056276522E-04 8.1849513978E-07 -:AVGV: - 4.6094976136E-04 - 3.3772165791E-04 -:MAXV: - 7.1021612241E-04 - 6.1452904156E-04 :MIND: Si - Si: 7.1547325840E+00 Al - Al: 7.1778163894E+00 Si - Al: 4.1753419758E+00 :MDSTEP: 8 -:MDTM: 6.42 +:MDTM: 6.82 :TWIST: 0 :TEL: 1000 -:TIO: 993.747152385977 +:TIO: 993.747152386249 :TEN: -3.2422217248E+00 :KEN: 4.5893895444E-03 :KENIG: 4.7205149600E-03 :FEN: -3.2468111144E+00 :UEN: -3.2459111143E+00 :TSEN: -9.0000002262E-04 -:NPT_NP_HAMIL: 1.4716636514E-05 +:NPT_NP_HAMIL: 1.4716636409E-05 :R: 1.0650548727E-01 1.6587986476E-01 1.5748898935E-01 5.2712415037E+00 5.2591202730E+00 1.6380017451E-01 - 1.0482582672E+01 1.0397890185E+01 9.7436001277E-02 + 1.0482582672E+01 1.0397890185E+01 9.7436001278E-02 8.0536265328E-02 5.2562493233E+00 5.2428086274E+00 5.2910220865E+00 1.0460875908E+01 5.2760237674E+00 1.0416994121E+01 1.5620542659E+01 5.2738213357E+00 @@ -1143,119 +1051,106 @@ Si - Al: 4.1753419758E+00 1.8001802977E+01 2.3235262761E+01 1.8029014954E+01 :V: -2.8495807024E-05 4.9203529488E-04 2.7956941426E-04 - 2.5841009723E-06 -9.9835478303E-05 3.3495210031E-04 - 4.2414562080E-04 -3.0974834979E-04 -2.4333480272E-04 - -2.5358099338E-04 -8.3343346147E-05 -3.3783949340E-04 + 2.5841009717E-06 -9.9835478303E-05 3.3495210031E-04 + 4.2414562079E-04 -3.0974834979E-04 -2.4333480272E-04 + -2.5358099338E-04 -8.3343346146E-05 -3.3783949340E-04 1.7287276203E-04 2.9379363686E-04 -5.0877425782E-05 -1.4493163068E-04 2.6429591726E-04 -7.1738047319E-05 -5.6810132992E-04 -3.9994179202E-04 1.6071209033E-04 - 4.6301455739E-06 9.7862588220E-05 2.4065522447E-04 - 2.8960466794E-04 -3.2475378690E-04 7.4772984942E-05 - -3.1662731878E-04 -1.6892796159E-05 -4.3789527124E-04 - 4.1774105251E-06 1.4302542900E-05 -2.2330328838E-04 - 5.9237196307E-05 -3.3067825414E-04 2.9306319318E-04 + 4.6301455736E-06 9.7862588220E-05 2.4065522447E-04 + 2.8960466794E-04 -3.2475378689E-04 7.4772984942E-05 + -3.1662731878E-04 -1.6892796157E-05 -4.3789527124E-04 + 4.1774105248E-06 1.4302542899E-05 -2.2330328838E-04 + 5.9237196306E-05 -3.3067825413E-04 2.9306319318E-04 3.7069707156E-04 -3.3360084239E-05 2.5075843314E-04 - 5.3165576296E-04 2.3550674648E-04 -5.2632675275E-05 + 5.3165576296E-04 2.3550674648E-04 -5.2632675274E-05 -4.9179627270E-04 4.0509303242E-04 -2.1380732641E-04 - 3.7733111735E-05 -5.8423296969E-04 -5.0825894451E-05 - -2.2832124573E-04 4.1624811208E-04 -3.3830485352E-05 - -1.0537707362E-04 6.4139919396E-06 -3.0942815696E-04 + 3.7733111736E-05 -5.8423296969E-04 -5.0825894451E-05 + -2.2832124573E-04 4.1624811208E-04 -3.3830485351E-05 + -1.0537707362E-04 6.4139919385E-06 -3.0942815696E-04 1.3684060171E-04 1.4888903259E-04 1.5587644338E-04 - -1.2854154804E-04 4.4027582828E-05 -4.2937517146E-05 - 2.1150422261E-04 -2.7649778514E-04 -4.8627369943E-04 + -1.2854154804E-04 4.4027582828E-05 -4.2937517145E-05 + 2.1150422261E-04 -2.7649778513E-04 -4.8627369943E-04 -1.1660065800E-04 -6.3814884972E-05 -1.8514887980E-04 - -4.6294287371E-05 -1.1285181860E-04 1.8168526785E-04 - -2.5503755454E-04 8.5617439454E-05 -9.5012213970E-05 + -4.6294287370E-05 -1.1285181860E-04 1.8168526785E-04 + -2.5503755454E-04 8.5617439453E-05 -9.5012213970E-05 1.7378762417E-04 2.5478405963E-04 1.5976986358E-04 - -4.9994173047E-04 -2.8448006638E-05 3.3955060722E-05 + -4.9994173047E-04 -2.8448006640E-05 3.3955060722E-05 2.0389686641E-04 -1.9302605738E-04 -3.2175310537E-04 4.2486926761E-05 -2.0987541235E-04 3.4251984345E-04 3.0358988092E-04 -1.1870477976E-04 9.5818039215E-05 -1.6493830141E-04 1.7678988625E-04 2.2965517545E-04 - -4.0679334138E-05 4.3063181201E-06 1.2443557072E-04 + -4.0679334137E-05 4.3063181201E-06 1.2443557072E-04 -5.7927459036E-05 -3.6519257415E-04 -4.8113725152E-04 1.6082435334E-04 3.1378125343E-04 3.9646518228E-04 - 2.4854487132E-04 9.6535274512E-06 1.3160763221E-04 + 2.4854487132E-04 9.6535274513E-06 1.3160763221E-04 1.8077473969E-04 2.6304344270E-04 7.2076720181E-05 - -1.0258003141E-04 2.3004021912E-05 9.5426435603E-05 + -1.0258003141E-04 2.3004021912E-05 9.5426435602E-05 :F: - -1.2471611198E-02 -1.0549192975E-02 -1.4835887001E-02 - -1.2276702374E-02 -9.0363211685E-03 -1.4375739473E-02 - -1.6461360666E-02 -1.0478271508E-02 -1.3261683012E-02 - -9.9037732486E-03 -7.4771797081E-03 -8.4267564418E-03 - -1.6000707605E-02 -1.0553694308E-02 -1.3137803913E-02 - -1.1222508447E-02 -1.5022744645E-02 -1.5772179759E-02 - 1.1760202426E-03 -1.8904117097E-03 -1.1255646523E-02 - -1.4230512782E-02 -1.2856680702E-02 -2.0427423443E-02 - -1.8352896384E-02 -1.0147350802E-02 -1.3135945199E-02 - 1.3696053993E-03 -1.1132336809E-02 1.6708973245E-03 - -6.1921726464E-03 -1.2382970570E-02 -1.8488992231E-03 - -5.5807554106E-03 -9.9740300583E-03 -7.1687309493E-03 - -1.1560434409E-02 -1.3818299516E-02 -1.1310713640E-02 - -1.7205428972E-02 -2.3309710660E-02 -1.2199606214E-02 - 1.3559236068E-03 -9.3488402886E-03 9.1563000241E-04 - -2.5859319119E-03 -7.7441371114E-03 -2.7456951146E-03 - -2.0859602975E-04 -1.4653497233E-02 -7.5648975258E-03 - -2.9835893068E-03 -1.2327475415E-02 -9.5568583775E-04 - 5.1110619227E-03 1.4959544840E-02 5.4050813376E-03 - 8.0359283632E-03 1.7265166659E-02 7.0202682623E-03 - 6.7911607372E-03 1.6059742385E-02 1.2818042746E-02 - 8.1977005315E-03 1.3750144801E-02 8.2528236008E-03 - 6.6567106418E-03 1.5780476568E-02 9.6096337557E-03 - 6.7581514745E-03 1.5391401187E-02 5.5088499123E-03 - -4.2538033456E-04 7.4107766577E-03 3.3871521895E-03 - 1.1162875733E-02 1.9129990512E-02 7.7556035871E-03 - 1.8318675827E-03 1.1692012706E-02 9.7234713220E-03 - 8.1189665385E-03 6.4781900333E-03 4.7256672762E-03 - 7.9223426131E-03 5.4422188610E-03 1.1355188474E-02 - 1.2160534719E-02 7.8424982266E-03 1.2823516607E-02 - 1.5985657766E-02 1.4334124622E-02 9.0766496588E-03 - 1.8639724489E-02 1.8715760173E-02 2.5184221536E-02 - 6.7290616755E-03 3.2440572726E-03 3.8821613745E-03 - 7.2211590709E-03 5.5927001960E-03 6.6853765104E-03 - 1.1815941662E-02 5.1629677263E-03 1.0472191931E-02 - 1.0621966955E-02 4.4513717610E-03 1.2150865862E-02 + -1.2471611197E-02 -1.0549192977E-02 -1.4835887001E-02 + -1.2276702374E-02 -9.0363211660E-03 -1.4375739474E-02 + -1.6461360668E-02 -1.0478271507E-02 -1.3261683010E-02 + -9.9037732477E-03 -7.4771797064E-03 -8.4267564419E-03 + -1.6000707604E-02 -1.0553694307E-02 -1.3137803913E-02 + -1.1222508448E-02 -1.5022744647E-02 -1.5772179758E-02 + 1.1760202437E-03 -1.8904117096E-03 -1.1255646525E-02 + -1.4230512781E-02 -1.2856680703E-02 -2.0427423444E-02 + -1.8352896385E-02 -1.0147350803E-02 -1.3135945198E-02 + 1.3696053982E-03 -1.1132336810E-02 1.6708973246E-03 + -6.1921726462E-03 -1.2382970568E-02 -1.8488992228E-03 + -5.5807554115E-03 -9.9740300582E-03 -7.1687309478E-03 + -1.1560434409E-02 -1.3818299514E-02 -1.1310713641E-02 + -1.7205428972E-02 -2.3309710659E-02 -1.2199606214E-02 + 1.3559236063E-03 -9.3488402905E-03 9.1563000277E-04 + -2.5859319110E-03 -7.7441371115E-03 -2.7456951155E-03 + -2.0859602853E-04 -1.4653497235E-02 -7.5648975271E-03 + -2.9835893071E-03 -1.2327475416E-02 -9.5568583680E-04 + 5.1110619226E-03 1.4959544842E-02 5.4050813378E-03 + 8.0359283627E-03 1.7265166660E-02 7.0202682619E-03 + 6.7911607359E-03 1.6059742385E-02 1.2818042747E-02 + 8.1977005315E-03 1.3750144803E-02 8.2528235996E-03 + 6.6567106422E-03 1.5780476567E-02 9.6096337552E-03 + 6.7581514737E-03 1.5391401186E-02 5.5088499130E-03 + -4.2538033352E-04 7.4107766574E-03 3.3871521888E-03 + 1.1162875734E-02 1.9129990512E-02 7.7556035863E-03 + 1.8318675818E-03 1.1692012705E-02 9.7234713222E-03 + 8.1189665387E-03 6.4781900337E-03 4.7256672765E-03 + 7.9223426132E-03 5.4422188629E-03 1.1355188474E-02 + 1.2160534718E-02 7.8424982255E-03 1.2823516608E-02 + 1.5985657767E-02 1.4334124624E-02 9.0766496587E-03 + 1.8639724489E-02 1.8715760172E-02 2.5184221535E-02 + 6.7290616746E-03 3.2440572708E-03 3.8821613752E-03 + 7.2211590719E-03 5.5927001953E-03 6.6853765094E-03 + 1.1815941663E-02 5.1629677259E-03 1.0472191930E-02 + 1.0621966955E-02 4.4513717606E-03 1.2150865863E-02 :LATVEC_SCALE: 3.0970190200E+01 3.0970190200E+01 2.0646793467E+01 :STRIO: - -6.8252560029E-01 5.6606950654E-02 -9.2961579491E-02 - 5.6606950654E-02 -6.7714403466E-01 -1.2869519766E-01 - -9.2961579491E-02 -1.2869519766E-01 -6.2085020881E-01 + -6.8252560029E-01 5.6606950653E-02 -9.2961579490E-02 + 5.6606950653E-02 -6.7714403466E-01 -1.2869519766E-01 + -9.2961579490E-02 -1.2869519766E-01 -6.2085020880E-01 :STRESS: -1.5620269104E+01 -5.0777065243E+00 -4.0183755054E+00 - -5.0777065243E+00 -8.6667162539E+00 -4.6600036315E+00 + -5.0777065243E+00 -8.6667162537E+00 -4.6600036315E+00 -4.0183755054E+00 -4.6600036315E+00 -1.5356532055E+01 :PRESIO: 6.6017328125E-01 -:PRES: 1.3214505805E+01 +:PRES: 1.3214505804E+01 :PRESIG: 6.7325240660E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9535701379E+02 2.7507504497E+00 -:TENST: -3.2422591685E+00 1.6620293218E-05 -:KENST: 4.5968243140E-03 1.2703699651E-05 -:FENST: -3.2468559928E+00 2.5364490284E-05 -:UENST: -3.2459555004E+00 2.4750321865E-05 -:TSENST: -9.0049242239E-04 7.8792721666E-07 -:AVGV: - 4.6111210717E-04 - 3.3890725582E-04 -:MAXV: - 7.1310653766E-04 - 6.0680660965E-04 :MIND: Si - Si: 7.1436666844E+00 Al - Al: 7.1705975705E+00 Si - Al: 4.1602599664E+00 :MDSTEP: 9 -:MDTM: 6.47 +:MDTM: 9.83 :TWIST: 0 :TEL: 1000 -:TIO: 995.254912815313 +:TIO: 995.254912806687 :TEN: -3.2421962656E+00 -:KEN: 4.5963527845E-03 +:KEN: 4.5963527844E-03 :KENIG: 4.7276771497E-03 :FEN: -3.2467926184E+00 :UEN: -3.2458922909E+00 -:TSEN: -9.0032751854E-04 -:NPT_NP_HAMIL: 1.7587918735E-05 +:TSEN: -9.0032751855E-04 +:NPT_NP_HAMIL: 1.7587918713E-05 :R: 1.0597621265E-01 1.7399374144E-01 1.6205768744E-01 5.2717030439E+00 5.2579005208E+00 1.6928984147E-01 @@ -1295,119 +1190,106 @@ Si - Al: 4.1602599664E+00 1.8001816371E+01 2.3237804191E+01 1.8032321175E+01 :V: -3.2672366004E-05 4.9085480850E-04 2.7602970962E-04 - -1.3875699810E-06 -1.0322250931E-04 3.3181410529E-04 + -1.3875699815E-06 -1.0322250931E-04 3.3181410529E-04 4.2073739601E-04 -3.1455992375E-04 -2.4874683885E-04 - -2.5795017799E-04 -8.6149316903E-05 -3.4211343223E-04 + -2.5795017799E-04 -8.6149316901E-05 -3.4211343223E-04 1.6846883947E-04 2.9170821083E-04 -5.5372149147E-05 - -1.4923354262E-04 2.6062597412E-04 -7.7182623773E-05 + -1.4923354262E-04 2.6062597412E-04 -7.7182623772E-05 -5.7030884514E-04 -4.0237789804E-04 1.5779238608E-04 - 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-1.5342602623E+01 -:PRESIO: 6.6135056519E-01 + -1.5593756245E+01 -5.0472568608E+00 -4.0134897171E+00 + -5.0472568608E+00 -8.6576892150E+00 -4.6431792289E+00 + -4.0134897171E+00 -4.6431792289E+00 -1.5342602622E+01 +:PRESIO: 6.6135056518E-01 :PRES: 1.3198016028E+01 :PRESIG: 6.7408803142E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9534566923E+02 2.5936308871E+00 -:TENST: -3.2422521793E+00 2.5225689858E-05 -:KENST: 4.5967719218E-03 1.1978079582E-05 -:FENST: -3.2468489512E+00 3.1121530889E-05 -:UENST: -3.2459484771E+00 3.0645193531E-05 -:TSENST: -9.0047409974E-04 7.4467041129E-07 -:AVGV: - 4.6119455306E-04 - 3.4008699877E-04 -:MAXV: - 7.1558269179E-04 - 5.9844557813E-04 :MIND: Si - Si: 7.1307398386E+00 Al - Al: 7.1635393771E+00 Si - Al: 4.1455183600E+00 :MDSTEP: 10 -:MDTM: 6.44 +:MDTM: 8.44 :TWIST: 0 :TEL: 1000 -:TIO: 996.526546059795 +:TIO: 996.526546044831 :TEN: -3.2421702303E+00 :KEN: 4.6022255261E-03 :KENIG: 4.7337176840E-03 :FEN: -3.2467724558E+00 :UEN: -3.2458716650E+00 :TSEN: -9.0079086697E-04 -:NPT_NP_HAMIL: 2.0482569579E-05 +:NPT_NP_HAMIL: 2.0482569718E-05 :R: 1.0537859587E-01 1.8208897121E-01 1.6656839990E-01 5.2721536384E+00 5.2566787975E+00 1.7472847286E-01 @@ -1421,7 +1303,7 @@ Si - Al: 4.1455183600E+00 5.1728281191E+00 1.0707234022E-01 5.1703849338E+00 1.0382846750E+01 5.2739497713E+00 5.2022979481E+00 1.5554697161E+01 1.0386548875E+01 5.2789291988E+00 - 5.2751491832E+00 5.2623224971E+00 1.0430434425E+01 + 5.2751491832E+00 5.2623224970E+00 1.0430434425E+01 1.0461408006E+01 1.0464750387E+01 1.0385590073E+01 1.5472847062E+01 1.5652834052E+01 1.0361087989E+01 5.2253908531E+00 1.0353614386E+01 1.5558451251E+01 @@ -1447,103 +1329,90 @@ Si - Al: 4.1455183600E+00 1.8002067190E+01 2.3240610301E+01 1.8035889705E+01 :V: -3.6878066289E-05 4.8956809440E-04 2.7238681960E-04 - -5.3668337166E-06 -1.0663937183E-04 3.2858255315E-04 + -5.3668337172E-06 -1.0663937183E-04 3.2858255314E-04 4.1712440925E-04 -3.1947762715E-04 -2.5420837289E-04 - -2.6221912491E-04 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-4.5410691689E-05 -3.5538184844E-04 -4.6786341152E-04 + 1.6666216710E-04 3.1857833745E-04 4.0228396143E-04 + 2.5550359882E-04 1.3404387907E-05 1.3709435185E-04 + 1.9041844973E-04 2.6877513075E-04 7.9740192464E-05 + -9.6383734620E-05 2.6035100562E-05 1.0451148000E-04 :F: - -1.2520667363E-02 -1.1141837636E-02 -1.5333151075E-02 - -1.2189480646E-02 -9.1128535565E-03 -1.4832380994E-02 - -1.7588476761E-02 -1.1000438549E-02 -1.3408663964E-02 - -9.1631118959E-03 -7.2409058282E-03 -7.1899764181E-03 - -1.6956477313E-02 -1.1112678626E-02 -1.3272339848E-02 - -1.0878950604E-02 -1.6772007349E-02 -1.6519375985E-02 - 4.7357857645E-03 2.3504931109E-04 -1.1058477124E-02 - -1.5010882017E-02 -1.3877217072E-02 -2.2362596686E-02 - -2.0228292601E-02 -1.0281093717E-02 -1.2901694457E-02 - 3.2726627126E-03 -1.0657803976E-02 3.7740135119E-03 - -6.4122272204E-03 -1.2010295695E-02 -7.8262997003E-04 - -5.5331472682E-03 -8.8760180058E-03 -7.6093615819E-03 + -1.2520667362E-02 -1.1141837635E-02 -1.5333151075E-02 + -1.2189480646E-02 -9.1128535567E-03 -1.4832380993E-02 + -1.7588476761E-02 -1.1000438550E-02 -1.3408663964E-02 + -9.1631118960E-03 -7.2409058280E-03 -7.1899764193E-03 + -1.6956477313E-02 -1.1112678626E-02 -1.3272339849E-02 + -1.0878950603E-02 -1.6772007349E-02 -1.6519375984E-02 + 4.7357857645E-03 2.3504931163E-04 -1.1058477124E-02 + -1.5010882017E-02 -1.3877217072E-02 -2.2362596685E-02 + -2.0228292601E-02 -1.0281093717E-02 -1.2901694456E-02 + 3.2726627132E-03 -1.0657803976E-02 3.7740135108E-03 + -6.4122272205E-03 -1.2010295695E-02 -7.8262997011E-04 + -5.5331472690E-03 -8.8760180056E-03 -7.6093615811E-03 -1.3192733494E-02 -1.3941914370E-02 -1.2827527271E-02 - -2.0768189653E-02 -2.6276141351E-02 -1.4412318757E-02 - 3.2051333855E-03 -8.3628870343E-03 2.6851114124E-03 - -2.2148649401E-03 -5.8622841985E-03 -1.6972166655E-03 - 9.2036934205E-04 -1.4609926482E-02 -7.6807369408E-03 - -2.5409017790E-03 -1.1680615472E-02 6.8968065847E-04 - 4.7766181354E-03 1.5372010648E-02 5.1458966525E-03 - 8.5954624748E-03 1.8260009523E-02 7.2335835910E-03 + -2.0768189653E-02 -2.6276141351E-02 -1.4412318756E-02 + 3.2051333845E-03 -8.3628870348E-03 2.6851114126E-03 + -2.2148649392E-03 -5.8622841975E-03 -1.6972166659E-03 + 9.2036934150E-04 -1.4609926482E-02 -7.6807369409E-03 + -2.5409017796E-03 -1.1680615472E-02 6.8968065861E-04 + 4.7766181356E-03 1.5372010648E-02 5.1458966519E-03 + 8.5954624745E-03 1.8260009522E-02 7.2335835908E-03 7.1189582357E-03 1.6740421787E-02 1.4517699472E-02 - 8.9415366175E-03 1.3624873669E-02 8.5523392911E-03 - 7.0357478799E-03 1.6125285537E-02 1.0297870091E-02 - 7.1934609680E-03 1.5631507122E-02 4.9200840984E-03 - -2.0230548506E-03 5.7944021307E-03 2.8510396542E-03 - 1.2631842803E-02 2.0688262386E-02 8.2564230487E-03 - 4.7624439202E-04 1.0957660936E-02 1.0809775826E-02 - 7.0777126503E-03 5.9913795631E-03 2.6316820260E-03 - 6.7681461848E-03 4.5249073148E-03 1.1199799554E-02 - 1.2251470215E-02 7.6298109162E-03 1.2934145553E-02 - 1.7312929257E-02 1.5645962474E-02 7.9333818496E-03 - 2.1182543604E-02 2.1519034823E-02 2.8820612828E-02 - 5.6374183057E-03 1.7064580044E-03 1.3471989484E-03 - 6.0532951385E-03 4.8724986203E-03 5.2709242933E-03 - 1.1768566669E-02 4.1859946713E-03 9.9581698618E-03 - 1.0265553671E-02 3.3113894821E-03 1.2059015515E-02 + 8.9415366173E-03 1.3624873669E-02 8.5523392907E-03 + 7.0357478801E-03 1.6125285537E-02 1.0297870092E-02 + 7.1934609680E-03 1.5631507122E-02 4.9200840983E-03 + -2.0230548504E-03 5.7944021309E-03 2.8510396540E-03 + 1.2631842803E-02 2.0688262386E-02 8.2564230492E-03 + 4.7624439195E-04 1.0957660936E-02 1.0809775826E-02 + 7.0777126509E-03 5.9913795634E-03 2.6316820257E-03 + 6.7681461844E-03 4.5249073143E-03 1.1199799555E-02 + 1.2251470215E-02 7.6298109161E-03 1.2934145553E-02 + 1.7312929258E-02 1.5645962474E-02 7.9333818495E-03 + 2.1182543603E-02 2.1519034822E-02 2.8820612827E-02 + 5.6374183056E-03 1.7064580045E-03 1.3471989487E-03 + 6.0532951388E-03 4.8724986205E-03 5.2709242928E-03 + 1.1768566668E-02 4.1859946711E-03 9.9581698618E-03 + 1.0265553671E-02 3.3113894818E-03 1.2059015515E-02 :LATVEC_SCALE: 3.0976204044E+01 3.0976204044E+01 2.0650802696E+01 :STRIO: - -6.8206209968E-01 6.2197782407E-02 -9.1805394038E-02 - 6.2197782407E-02 -6.8118408659E-01 -1.2780864092E-01 - -9.1805394038E-02 -1.2780864092E-01 -6.2269891882E-01 + -6.8206209967E-01 6.2197782406E-02 -9.1805394037E-02 + 6.2197782406E-02 -6.8118408658E-01 -1.2780864092E-01 + -9.1805394037E-02 -1.2780864092E-01 -6.2269891881E-01 :STRESS: - -1.5563529419E+01 -5.0123886391E+00 -4.0028561400E+00 - -5.0123886391E+00 -8.6487174330E+00 -4.6227525952E+00 - -4.0028561400E+00 -4.6227525952E+00 -1.5326073901E+01 -:PRESIO: 6.6198170170E-01 + -1.5563529418E+01 -5.0123886391E+00 -4.0028561400E+00 + -5.0123886391E+00 -8.6487174329E+00 -4.6227525952E+00 + -4.0028561400E+00 -4.6227525952E+00 -1.5326073900E+01 +:PRESIO: 6.6198170169E-01 :PRES: 1.3179440251E+01 -:PRESIG: 6.7474227010E-01 -:TELST: 1.0000000000E+03 0.0000000000E+00 -:TIOST: 9.9546375692E+02 2.4859065485E+00 -:TENST: -3.2422439844E+00 3.4308984426E-05 -:KENST: 4.5973172823E-03 1.1480579838E-05 -:FENST: -3.2468413017E+00 3.7394326702E-05 -:UENST: -3.2459407959E+00 3.7097559335E-05 -:TSENST: -9.0050577647E-04 7.1281929854E-07 -:AVGV: - 4.6107264112E-04 - 3.4117116143E-04 -:MAXV: - 7.1743673623E-04 - 5.9285620150E-04 +:PRESIG: 6.7474227009E-01 :MIND: Si - Si: 7.1138982911E+00 Al - Al: 7.1566487568E+00 diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout index 0fd90ccd..484d8303 100644 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout +++ b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:27:44 2023 * +* Start time: Mon Jun 24 19:45:20 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -110,30 +110,31 @@ Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 18 Estimated total memory usage : 767.13 MB Estimated memory per processor : 15.98 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 8.035E-02 2.021 -2 -3.2406418470E+00 3.204E-02 0.616 -3 -3.2446856712E+00 3.729E-02 0.607 -4 -3.2459046025E+00 3.314E-02 0.624 -5 -3.2465620714E+00 1.546E-02 0.602 -6 -3.2467316955E+00 1.864E-02 0.606 -7 -3.2468593143E+00 6.747E-03 0.630 -8 -3.2468780792E+00 3.830E-03 0.596 -9 -3.2468856999E+00 1.363E-03 0.595 -10 -3.2468866189E+00 1.239E-03 0.599 -11 -3.2468872352E+00 4.916E-04 0.571 -12 -3.2468873601E+00 1.401E-04 0.601 -13 -3.2468873818E+00 6.101E-05 0.557 -14 -3.2468873876E+00 2.899E-05 0.553 -15 -3.2468873887E+00 1.657E-05 0.551 -16 -3.2468873896E+00 6.431E-06 0.539 -17 -3.2468873894E+00 2.420E-06 0.535 -18 -3.2468873895E+00 1.273E-06 0.529 -19 -3.2468873896E+00 5.179E-07 1.130 -20 -3.2468873896E+00 3.431E-07 0.590 +1 -3.2223761380E+00 8.035E-02 2.174 +2 -3.2406418470E+00 3.204E-02 0.660 +3 -3.2446856712E+00 3.729E-02 0.639 +4 -3.2459046025E+00 3.314E-02 0.633 +5 -3.2465620714E+00 1.546E-02 0.638 +6 -3.2467316955E+00 1.864E-02 0.637 +7 -3.2468593143E+00 6.747E-03 0.639 +8 -3.2468780792E+00 3.830E-03 0.634 +9 -3.2468856999E+00 1.363E-03 0.630 +10 -3.2468866189E+00 1.239E-03 0.623 +11 -3.2468872352E+00 4.916E-04 0.612 +12 -3.2468873601E+00 1.401E-04 0.604 +13 -3.2468873818E+00 6.101E-05 0.592 +14 -3.2468873876E+00 2.899E-05 0.587 +15 -3.2468873887E+00 1.657E-05 0.591 +16 -3.2468873896E+00 6.431E-06 0.574 +17 -3.2468873894E+00 2.420E-06 0.574 +18 -3.2468873895E+00 1.273E-06 0.560 +19 -3.2468873896E+00 5.179E-07 0.552 +20 -3.2468873896E+00 3.431E-07 0.542 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -147,11 +148,11 @@ Self and correction energy : -1.8563824223E+02 (Ha) Fermi level : 1.2923233023E-01 (Ha) RMS force : 1.7392629966E-02 (Ha/Bohr) Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.3267457823E+01 (GPa) Maximum stress : 1.5697144435E+01 (GPa) -Time for stress calculation : 0.157 (sec) -MD step time : 14.090 (sec) +Time for stress calculation : 0.163 (sec) +MD step time : 14.198 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -165,20 +166,20 @@ Mesh spacing : 0.347497 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465558335E+00 3.309E-02 0.626 -2 -3.2468465646E+00 9.720E-03 0.603 -3 -3.2468725292E+00 4.828E-03 0.621 -4 -3.2468814813E+00 1.223E-03 0.590 -5 -3.2468822292E+00 3.798E-04 0.581 -6 -3.2468823214E+00 2.297E-04 0.568 -7 -3.2468823424E+00 9.210E-05 0.564 -8 -3.2468823473E+00 3.790E-05 0.562 -9 -3.2468823479E+00 1.539E-05 0.554 -10 -3.2468823481E+00 8.143E-06 0.547 -11 -3.2468823480E+00 3.105E-06 0.536 -12 -3.2468823481E+00 1.337E-06 0.534 -13 -3.2468823481E+00 8.659E-07 0.516 -14 -3.2468823481E+00 3.262E-07 0.527 +1 -3.2465558335E+00 3.309E-02 0.668 +2 -3.2468465646E+00 9.720E-03 0.634 +3 -3.2468725292E+00 4.828E-03 0.625 +4 -3.2468814813E+00 1.223E-03 0.623 +5 -3.2468822292E+00 3.798E-04 0.615 +6 -3.2468823214E+00 2.297E-04 0.596 +7 -3.2468823424E+00 9.210E-05 0.598 +8 -3.2468823473E+00 3.790E-05 0.597 +9 -3.2468823479E+00 1.539E-05 0.589 +10 -3.2468823481E+00 8.143E-06 0.583 +11 -3.2468823480E+00 3.105E-06 0.572 +12 -3.2468823481E+00 1.337E-06 0.563 +13 -3.2468823481E+00 8.659E-07 0.548 +14 -3.2468823481E+00 3.262E-07 0.557 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -191,16 +192,16 @@ Self and correction energy : -1.8563824204E+02 (Ha) -Entropy*kb*T : -3.2448025471E-02 (Ha) Fermi level : 1.2922466158E-01 (Ha) RMS force : 1.7452171778E-02 (Ha/Bohr) -Maximum force : 2.1414134607E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Maximum force : 2.1414134608E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) Pressure : 1.3266891193E+01 (GPa) Maximum stress : 1.5698232144E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 8.348 (sec) +Time for stress calculation : 0.160 (sec) +MD step time : 8.853 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9611057949961 30.9611057949961 20.640737196664 +LATVEC_SCALE: 30.961105794996 30.961105794996 20.640737196664 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -210,20 +211,20 @@ Mesh spacing : 0.347505 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465493616E+00 3.306E-02 0.620 -2 -3.2468393222E+00 9.759E-03 0.639 -3 -3.2468654585E+00 4.813E-03 0.600 -4 -3.2468743542E+00 1.229E-03 0.591 -5 -3.2468751071E+00 3.800E-04 0.588 -6 -3.2468751996E+00 2.297E-04 0.591 -7 -3.2468752207E+00 9.110E-05 0.565 -8 -3.2468752256E+00 3.772E-05 0.563 -9 -3.2468752262E+00 1.529E-05 0.550 -10 -3.2468752263E+00 8.074E-06 0.572 -11 -3.2468752263E+00 3.143E-06 0.535 -12 -3.2468752263E+00 1.350E-06 0.532 -13 -3.2468752262E+00 8.653E-07 0.515 -14 -3.2468752263E+00 3.303E-07 0.519 +1 -3.2465493616E+00 3.306E-02 0.660 +2 -3.2468393222E+00 9.759E-03 0.638 +3 -3.2468654585E+00 4.813E-03 0.633 +4 -3.2468743542E+00 1.229E-03 0.635 +5 -3.2468751071E+00 3.800E-04 0.615 +6 -3.2468751996E+00 2.297E-04 0.605 +7 -3.2468752207E+00 9.110E-05 0.597 +8 -3.2468752256E+00 3.772E-05 0.592 +9 -3.2468752262E+00 1.529E-05 0.590 +10 -3.2468752263E+00 8.074E-06 0.583 +11 -3.2468752263E+00 3.143E-06 0.575 +12 -3.2468752263E+00 1.350E-06 0.568 +13 -3.2468752262E+00 8.653E-07 0.555 +14 -3.2468752263E+00 3.303E-07 0.556 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -237,15 +238,15 @@ Self and correction energy : -1.8563824174E+02 (Ha) Fermi level : 1.2920946307E-01 (Ha) RMS force : 1.7522682496E-02 (Ha/Bohr) Maximum force : 2.3822528160E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.3263989396E+01 (GPa) -Maximum stress : 1.5695254723E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 8.446 (sec) +Maximum stress : 1.5695254722E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 8.843 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9622095746887 30.9622095746887 20.6414730497924 +LATVEC_SCALE: 30.9622095746885 30.9622095746885 20.6414730497923 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -255,16 +256,16 @@ Mesh spacing : 0.347517 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468657462E+00 1.838E-03 0.589 -2 -3.2468661807E+00 1.278E-03 0.563 -3 -3.2468662108E+00 4.295E-04 0.571 -4 -3.2468662201E+00 6.778E-05 0.553 -5 -3.2468662212E+00 3.674E-05 0.578 -6 -3.2468662217E+00 2.120E-05 0.544 -7 -3.2468662219E+00 3.619E-06 0.545 -8 -3.2468662219E+00 2.525E-06 0.526 +1 -3.2468657462E+00 1.838E-03 0.611 +2 -3.2468661807E+00 1.278E-03 0.606 +3 -3.2468662108E+00 4.295E-04 0.603 +4 -3.2468662201E+00 6.778E-05 0.589 +5 -3.2468662212E+00 3.674E-05 0.583 +6 -3.2468662217E+00 2.120E-05 0.577 +7 -3.2468662219E+00 3.619E-06 0.613 +8 -3.2468662219E+00 2.525E-06 0.598 9 -3.2468662218E+00 9.784E-07 0.557 -10 -3.2468662215E+00 3.929E-07 0.509 +10 -3.2468662215E+00 3.929E-07 0.544 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -277,16 +278,16 @@ Self and correction energy : -1.8563824137E+02 (Ha) -Entropy*kb*T : -3.2408460036E-02 (Ha) Fermi level : 1.2918667337E-01 (Ha) RMS force : 1.7605253590E-02 (Ha/Bohr) -Maximum force : 2.6279942952E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) +Maximum force : 2.6279942951E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) Pressure : 1.3258709915E+01 (GPa) Maximum stress : 1.5688194542E+01 (GPa) -Time for stress calculation : 0.157 (sec) -MD step time : 5.940 (sec) +Time for stress calculation : 0.160 (sec) +MD step time : 6.310 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9636765028387 30.9636765028387 20.6424510018924 +LATVEC_SCALE: 30.9636765028383 30.9636765028383 20.6424510018922 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -296,17 +297,17 @@ Mesh spacing : 0.347534 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468547637E+00 3.142E-03 0.586 -2 -3.2468552623E+00 2.210E-03 0.574 -3 -3.2468553177E+00 4.579E-04 0.613 -4 -3.2468553360E+00 8.413E-05 0.553 -5 -3.2468553380E+00 4.418E-05 0.554 -6 -3.2468553386E+00 2.854E-05 0.539 -7 -3.2468553387E+00 5.596E-06 0.550 -8 -3.2468553385E+00 2.595E-06 0.534 -9 -3.2468553392E+00 1.192E-06 0.523 -10 -3.2468553383E+00 5.219E-07 0.512 -11 -3.2468553397E+00 3.387E-07 0.533 +1 -3.2468547637E+00 3.142E-03 0.687 +2 -3.2468552623E+00 2.210E-03 0.602 +3 -3.2468553177E+00 4.579E-04 0.605 +4 -3.2468553360E+00 8.413E-05 0.585 +5 -3.2468553380E+00 4.418E-05 0.588 +6 -3.2468553386E+00 2.854E-05 0.573 +7 -3.2468553387E+00 5.596E-06 0.580 +8 -3.2468553385E+00 2.595E-06 0.573 +9 -3.2468553392E+00 1.192E-06 0.557 +10 -3.2468553383E+00 5.219E-07 0.545 +11 -3.2468553397E+00 3.387E-07 0.541 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -320,15 +321,15 @@ Self and correction energy : -1.8563824094E+02 (Ha) Fermi level : 1.2915637551E-01 (Ha) RMS force : 1.7702024688E-02 (Ha/Bohr) Maximum force : 2.8781876284E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) -Pressure : 1.3251067341E+01 (GPa) +Time for force calculation : 0.074 (sec) +Pressure : 1.3251067340E+01 (GPa) Maximum stress : 1.5677094184E+01 (GPa) -Time for stress calculation : 0.157 (sec) -MD step time : 6.509 (sec) +Time for stress calculation : 0.161 (sec) +MD step time : 6.867 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9655009043113 30.9655009043113 20.6436672695409 +LATVEC_SCALE: 30.9655009043107 30.9655009043107 20.6436672695405 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -338,16 +339,16 @@ Mesh spacing : 0.347554 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468419295E+00 3.158E-03 0.615 -2 -3.2468424496E+00 2.209E-03 0.567 -3 -3.2468425064E+00 4.781E-04 0.569 -4 -3.2468425232E+00 8.632E-05 0.552 -5 -3.2468425247E+00 4.503E-05 0.576 -6 -3.2468425255E+00 2.626E-05 0.539 -7 -3.2468425257E+00 5.200E-06 0.547 -8 -3.2468425256E+00 2.806E-06 0.531 -9 -3.2468425260E+00 1.057E-06 0.549 -10 -3.2468425253E+00 4.896E-07 0.514 +1 -3.2468419295E+00 3.158E-03 0.621 +2 -3.2468424496E+00 2.209E-03 0.598 +3 -3.2468425064E+00 4.781E-04 0.603 +4 -3.2468425232E+00 8.632E-05 0.585 +5 -3.2468425247E+00 4.503E-05 0.584 +6 -3.2468425255E+00 2.626E-05 0.580 +7 -3.2468425257E+00 5.200E-06 0.579 +8 -3.2468425256E+00 2.806E-06 0.569 +9 -3.2468425260E+00 1.057E-06 0.558 +10 -3.2468425253E+00 4.896E-07 0.546 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -361,15 +362,15 @@ Self and correction energy : -1.8563824055E+02 (Ha) Fermi level : 1.2911873223E-01 (Ha) RMS force : 1.7815677411E-02 (Ha/Bohr) Maximum force : 3.1322288340E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.3241112448E+01 (GPa) Maximum stress : 1.5662025503E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 5.964 (sec) +Time for stress calculation : 0.160 (sec) +MD step time : 6.255 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9676751470044 30.9676751470044 20.6451167646696 +LATVEC_SCALE: 30.9676751470037 30.9676751470037 20.6451167646691 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -379,17 +380,17 @@ Mesh spacing : 0.347579 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468272291E+00 3.153E-03 0.577 -2 -3.2468276971E+00 2.235E-03 0.566 -3 -3.2468277537E+00 3.541E-04 0.571 -4 -3.2468277746E+00 9.069E-05 0.556 -5 -3.2468277769E+00 4.683E-05 0.552 -6 -3.2468277775E+00 2.930E-05 0.543 -7 -3.2468277778E+00 5.371E-06 0.546 -8 -3.2468277775E+00 2.518E-06 0.564 -9 -3.2468277779E+00 1.387E-06 0.523 -10 -3.2468277772E+00 5.578E-07 0.511 -11 -3.2468277778E+00 3.333E-07 0.509 +1 -3.2468272291E+00 3.153E-03 0.616 +2 -3.2468276971E+00 2.235E-03 0.598 +3 -3.2468277537E+00 3.541E-04 0.605 +4 -3.2468277746E+00 9.069E-05 0.596 +5 -3.2468277769E+00 4.683E-05 0.587 +6 -3.2468277775E+00 2.930E-05 0.626 +7 -3.2468277778E+00 5.371E-06 0.582 +8 -3.2468277775E+00 2.518E-06 0.606 +9 -3.2468277779E+00 1.387E-06 0.549 +10 -3.2468277772E+00 5.578E-07 0.553 +11 -3.2468277778E+00 3.333E-07 0.537 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -402,16 +403,16 @@ Self and correction energy : -1.8563824022E+02 (Ha) -Entropy*kb*T : -3.2393497815E-02 (Ha) Fermi level : 1.2907393454E-01 (Ha) RMS force : 1.7949676749E-02 (Ha/Bohr) -Maximum force : 3.3896140860E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Maximum force : 3.3896140859E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) Pressure : 1.3228877598E+01 (GPa) Maximum stress : 1.5643033208E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 6.433 (sec) +Time for stress calculation : 0.167 (sec) +MD step time : 6.897 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9701902002396 30.9701902002396 20.6467934668264 +LATVEC_SCALE: 30.9701902002386 30.9701902002386 20.6467934668257 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -421,39 +422,39 @@ Mesh spacing : 0.347607 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468105348E+00 3.220E-03 0.606 -2 -3.2468110421E+00 2.260E-03 0.563 -3 -3.2468110967E+00 4.982E-04 0.572 -4 -3.2468111122E+00 6.966E-05 0.555 -5 -3.2468111135E+00 4.244E-05 0.550 -6 -3.2468111144E+00 2.284E-05 0.540 -7 -3.2468111146E+00 5.479E-06 0.546 -8 -3.2468111148E+00 3.327E-06 0.529 -9 -3.2468111146E+00 1.198E-06 0.526 -10 -3.2468111145E+00 5.817E-07 0.517 -11 -3.2468111144E+00 3.369E-07 0.504 +1 -3.2468105348E+00 3.220E-03 0.619 +2 -3.2468110421E+00 2.260E-03 0.604 +3 -3.2468110967E+00 4.982E-04 0.603 +4 -3.2468111122E+00 6.966E-05 0.588 +5 -3.2468111135E+00 4.244E-05 0.591 +6 -3.2468111144E+00 2.284E-05 0.582 +7 -3.2468111146E+00 5.479E-06 0.580 +8 -3.2468111148E+00 3.327E-06 0.568 +9 -3.2468111146E+00 1.198E-06 0.557 +10 -3.2468111145E+00 5.817E-07 0.552 +11 -3.2468111144E+00 3.369E-07 0.533 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2468111144E+00 (Ha/atom) Total free energy : -1.1688520012E+02 (Ha) -Band structure energy : -4.0364894061E+00 (Ha) +Band structure energy : -4.0364894062E+00 (Ha) Exchange correlation energy : -4.7108275264E+01 (Ha) Self and correction energy : -1.8563823997E+02 (Ha) -Entropy*kb*T : -3.2400000814E-02 (Ha) Fermi level : 1.2902222233E-01 (Ha) RMS force : 1.8107317983E-02 (Ha/Bohr) -Maximum force : 3.6496082286E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3214505805E+01 (GPa) +Maximum force : 3.6496082285E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3214505804E+01 (GPa) Maximum stress : 1.5620269104E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 6.422 (sec) +Time for stress calculation : 0.166 (sec) +MD step time : 6.822 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9730364003523 30.9730364003523 20.6486909335682 +LATVEC_SCALE: 30.973036400351 30.973036400351 20.6486909335674 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -463,17 +464,17 @@ Mesh spacing : 0.347639 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467920750E+00 3.130E-03 0.579 -2 -3.2467925471E+00 2.211E-03 0.595 -3 -3.2467925995E+00 4.018E-04 0.593 -4 -3.2467926158E+00 6.598E-05 0.555 -5 -3.2467926170E+00 4.177E-05 0.546 -6 -3.2467926178E+00 2.245E-05 0.545 -7 -3.2467926180E+00 4.598E-06 0.575 -8 -3.2467926180E+00 3.048E-06 0.529 -9 -3.2467926179E+00 9.433E-07 0.528 -10 -3.2467926171E+00 5.692E-07 0.507 -11 -3.2467926184E+00 3.299E-07 0.502 +1 -3.2467920750E+00 3.130E-03 0.612 +2 -3.2467925471E+00 2.211E-03 0.598 +3 -3.2467925995E+00 4.018E-04 0.602 +4 -3.2467926158E+00 6.598E-05 0.593 +5 -3.2467926170E+00 4.177E-05 0.579 +6 -3.2467926178E+00 2.245E-05 0.582 +7 -3.2467926180E+00 4.598E-06 0.584 +8 -3.2467926180E+00 3.048E-06 0.563 +9 -3.2467926179E+00 9.433E-07 0.561 +10 -3.2467926171E+00 5.692E-07 0.558 +11 -3.2467926184E+00 3.299E-07 2.474 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -487,15 +488,15 @@ Self and correction energy : -1.8563823978E+02 (Ha) Fermi level : 1.2896381577E-01 (Ha) RMS force : 1.8291421718E-02 (Ha/Bohr) Maximum force : 3.9114608862E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.570 (sec) Pressure : 1.3198016028E+01 (GPa) -Maximum stress : 1.5593756246E+01 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 6.467 (sec) +Maximum stress : 1.5593756245E+01 (GPa) +Time for stress calculation : 0.760 (sec) +MD step time : 9.835 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9762040444976 30.9762040444976 20.6508026963317 +LATVEC_SCALE: 30.976204044496 30.976204044496 20.6508026963306 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -505,39 +506,39 @@ Mesh spacing : 0.347674 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467719344E+00 3.193E-03 0.586 -2 -3.2467723794E+00 2.269E-03 0.566 -3 -3.2467724344E+00 2.993E-04 0.569 -4 -3.2467724528E+00 7.157E-05 0.552 -5 -3.2467724542E+00 4.139E-05 0.547 -6 -3.2467724550E+00 2.192E-05 0.544 -7 -3.2467724553E+00 5.147E-06 0.548 -8 -3.2467724553E+00 3.316E-06 0.528 -9 -3.2467724552E+00 1.055E-06 0.524 -10 -3.2467724548E+00 5.244E-07 0.541 -11 -3.2467724558E+00 2.955E-07 0.503 +1 -3.2467719344E+00 3.193E-03 0.740 +2 -3.2467723794E+00 2.269E-03 0.596 +3 -3.2467724344E+00 2.993E-04 0.606 +4 -3.2467724528E+00 7.157E-05 0.587 +5 -3.2467724542E+00 4.139E-05 0.583 +6 -3.2467724550E+00 2.192E-05 0.578 +7 -3.2467724553E+00 5.147E-06 0.590 +8 -3.2467724553E+00 3.316E-06 0.565 +9 -3.2467724552E+00 1.055E-06 0.566 +10 -3.2467724548E+00 5.244E-07 0.548 +11 -3.2467724558E+00 2.955E-07 0.538 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2467724558E+00 (Ha/atom) Total free energy : -1.1688380841E+02 (Ha) -Band structure energy : -4.0501270405E+00 (Ha) +Band structure energy : -4.0501270406E+00 (Ha) Exchange correlation energy : -4.7104011769E+01 (Ha) Self and correction energy : -1.8563823969E+02 (Ha) -Entropy*kb*T : -3.2428471211E-02 (Ha) Fermi level : 1.2889888772E-01 (Ha) RMS force : 1.8503718981E-02 (Ha/Bohr) -Maximum force : 4.1742026029E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Maximum force : 4.1742026028E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) Pressure : 1.3179440251E+01 (GPa) -Maximum stress : 1.5563529419E+01 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 6.442 (sec) +Maximum stress : 1.5563529418E+01 (GPa) +Time for stress calculation : 0.166 (sec) +MD step time : 8.443 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 75.121 sec +Total walltime : 83.395 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout index d38d240b..8d33452e 100644 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout +++ b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:50:14 2023 * +* Start time: Mon Jun 24 20:05:25 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,27 +92,28 @@ Pseudocharge radii of atom type 2 : 7.40 7.40 7.40 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 44.08 MB Estimated memory per processor : 470.14 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.2190611630E+00 1.179E-01 0.116 -2 -3.2310595917E+00 6.412E-02 0.024 -3 -3.2327203444E+00 4.687E-02 0.022 -4 -3.2328421172E+00 2.135E-02 0.021 -5 -3.2328615024E+00 8.164E-03 0.024 -6 -3.2328673516E+00 2.798E-03 0.022 -7 -3.2328691947E+00 1.842E-03 0.048 -8 -3.2328695505E+00 7.116E-04 0.020 -9 -3.2328695864E+00 4.141E-04 0.020 -10 -3.2328695928E+00 2.359E-04 0.020 -11 -3.2328695898E+00 6.569E-05 0.018 -12 -3.2328695932E+00 3.438E-05 0.018 -13 -3.2328695884E+00 1.496E-05 0.018 -14 -3.2328695872E+00 5.551E-06 0.018 -15 -3.2328695914E+00 3.468E-06 0.017 -16 -3.2328695910E+00 1.007E-06 0.016 -17 -3.2328695883E+00 7.686E-07 0.016 +2 -3.2310595917E+00 6.412E-02 0.019 +3 -3.2327203444E+00 4.687E-02 0.028 +4 -3.2328421172E+00 2.135E-02 0.020 +5 -3.2328615024E+00 8.164E-03 0.021 +6 -3.2328673516E+00 2.798E-03 0.016 +7 -3.2328691947E+00 1.842E-03 0.017 +8 -3.2328695505E+00 7.116E-04 0.016 +9 -3.2328695864E+00 4.141E-04 0.017 +10 -3.2328695928E+00 2.359E-04 0.016 +11 -3.2328695898E+00 6.569E-05 0.015 +12 -3.2328695932E+00 3.438E-05 0.016 +13 -3.2328695884E+00 1.496E-05 0.014 +14 -3.2328695872E+00 5.551E-06 0.014 +15 -3.2328695914E+00 3.468E-06 0.014 +16 -3.2328695910E+00 1.007E-06 0.015 +17 -3.2328695883E+00 7.686E-07 0.013 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -129,11 +130,11 @@ Maximum force : 8.2265556773E-03 (Ha/Bohr) Time for force calculation : 0.017 (sec) Pressure : -6.7092820165E+00 (GPa) Maximum stress : 7.3474936564E+00 (GPa) -Time for stress calculation : 0.026 (sec) +Time for stress calculation : 0.025 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.670 sec +Total walltime : 1.410 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout index 9267dcea..504ab7c9 100644 --- a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout +++ b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:17 2023 * +* Start time: Mon Jun 24 19:43:49 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,24 +92,25 @@ Pseudocharge radii of atom type 2 : 8.50 8.50 8.50 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 11.50 MB Estimated memory per processor : 245.34 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2292162146E+00 9.459E-02 0.063 -2 -3.2329132156E+00 6.080E-02 0.013 +1 -3.2292162146E+00 9.459E-02 0.038 +2 -3.2329132156E+00 6.080E-02 0.012 3 -3.2330118481E+00 4.141E-02 0.013 4 -3.2328862129E+00 8.350E-03 0.012 -5 -3.2328862549E+00 5.108E-03 0.011 -6 -3.2328874970E+00 1.792E-03 0.018 +5 -3.2328862549E+00 5.108E-03 0.028 +6 -3.2328874970E+00 1.792E-03 0.009 7 -3.2328875937E+00 7.982E-04 0.009 -8 -3.2328876516E+00 3.229E-04 0.010 +8 -3.2328876516E+00 3.229E-04 0.009 9 -3.2328876506E+00 1.130E-04 0.009 -10 -3.2328876492E+00 6.123E-05 0.008 +10 -3.2328876492E+00 6.123E-05 0.009 11 -3.2328876475E+00 1.268E-05 0.008 12 -3.2328876428E+00 5.791E-06 0.008 13 -3.2328876423E+00 1.897E-06 0.008 -14 -3.2328876486E+00 6.399E-07 0.008 +14 -3.2328876486E+00 6.399E-07 0.007 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -123,14 +124,14 @@ Self and correction energy : -2.0626368900E+01 (Ha) Fermi level : 7.6423176335E-02 (Ha) RMS force : 6.3597789438E-03 (Ha/Bohr) Maximum force : 8.2252976077E-03 (Ha/Bohr) -Time for force calculation : 0.023 (sec) +Time for force calculation : 0.022 (sec) Pressure : -6.7211363815E+00 (GPa) Maximum stress : 7.3570134441E+00 (GPa) -Time for stress calculation : 0.039 (sec) +Time for stress calculation : 0.038 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.335 sec +Total walltime : 0.313 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt index f0999c76..31f6a85a 100644 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt +++ b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt @@ -1,11 +1,11 @@ :RELAXSTEP: 1 -:E(Ha): -5.773944188855325E+00 +:E(Ha): -5.773944188855278E+00 :R(Bohr): 0.000000000000000 0.000000000000000 0.000000000000000 3.657724819665000 3.622889345192000 3.657724819665000 :F(Ha/Bohr): - 0.113122968476393 0.087363426606676 0.113122972460250 - -0.113122968476393 -0.087363426606676 -0.113122972460250 + 0.113122968476386 0.087363426606655 0.113122972460242 + -0.113122968476386 -0.087363426606655 -0.113122972460242 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -17,13 +17,13 @@ 1.5443383608E+00 -6.4463913379E+02 1.5445724915E+00 5.1430715881E+00 1.5445724915E+00 -6.5379264064E+02 :RELAXSTEP: 2 -:E(Ha): -5.775217982902856E+00 +:E(Ha): -5.775217982902613E+00 :R(Bohr): 0.002194152919063 0.001694516331123 0.002194152996335 - 3.655530666745938 3.621194828860877 3.655530666668666 + 3.655530666745937 3.621194828860878 3.655530666668666 :F(Ha/Bohr): - 0.110394508793680 0.085413007131626 0.110394508346886 - -0.110394508793680 -0.085413007131626 -0.110394508346886 + 0.110394508792984 0.085413007128402 0.110394508346208 + -0.110394508792984 -0.085413007128402 -0.110394508346208 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -31,17 +31,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.5319396715E+02 9.1493297381E-01 4.3199422245E+00 - 9.1493297381E-01 -6.4451868716E+02 9.1514156248E-01 - 4.3199422245E+00 9.1514156248E-01 -6.5319396708E+02 + -6.5319396715E+02 9.1493297374E-01 4.3199422246E+00 + 9.1493297374E-01 -6.4451868716E+02 9.1514156229E-01 + 4.3199422246E+00 9.1514156229E-01 -6.5319396708E+02 :RELAXSTEP: 3 -:E(Ha): -5.794564313466546E+00 +:E(Ha): -5.794564313459206E+00 :R(Bohr): - 0.047353871720577 0.036634908078912 0.047353871615076 - 3.610370947944424 3.586254437113088 3.610370948049924 + 0.047353871695437 0.036634908058362 0.047353871589943 + 3.610370947969563 3.586254437133639 3.610370948075058 :F(Ha/Bohr): - 0.052502044827262 0.042846250477527 0.052502044532194 - -0.052502044827262 -0.042846250477527 -0.052502044532194 + 0.052502044859832 0.042846250502636 0.052502044564693 + -0.052502044859832 -0.042846250502636 -0.052502044564693 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -49,17 +49,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.4416070626E+02 -8.6374801339E+00 -8.0132072681E+00 - -8.6374801339E+00 -6.4251345972E+02 -8.6374525330E+00 - -8.0132072681E+00 -8.6374525330E+00 -6.4416070662E+02 + -6.4416070627E+02 -8.6374801303E+00 -8.0132072638E+00 + -8.6374801303E+00 -6.4251345972E+02 -8.6374525295E+00 + -8.0132072638E+00 -8.6374525295E+00 -6.4416070662E+02 :RELAXSTEP: 4 -:E(Ha): -5.800179899159196E+00 +:E(Ha): -5.800179899159225E+00 :R(Bohr): - 0.088820879131782 0.070411629244857 0.088820878795605 - 3.568903940533219 3.552477715947143 3.568903940869396 + 0.088820879133347 0.070411629245898 0.088820878797124 + 3.568903940531653 3.552477715946104 3.568903940867877 :F(Ha/Bohr): - -0.002324757359364 -0.000907727956641 -0.002324756737161 - 0.002324757359364 0.000907727956641 0.002324756737161 + -0.002324757361419 -0.000907727957956 -0.002324756739193 + 0.002324757361419 0.000907727957956 0.002324756739193 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -71,13 +71,13 @@ -1.1480800056E+01 -6.4165186370E+02 -1.1480994605E+01 -1.1477735102E+01 -1.1480994605E+01 -6.4166077938E+02 :RELAXSTEP: 5 -:E(Ha): -5.800189058373491E+00 +:E(Ha): -5.800189058373378E+00 :R(Bohr): - 0.087173916972960 0.069431919791267 0.087173916868892 - 3.570550902692040 3.553457425400733 3.570550902796108 + 0.087173916972987 0.069431919791174 0.087173916868882 + 3.570550902692013 3.553457425400828 3.570550902796119 :F(Ha/Bohr): - -0.000123730410901 0.000338947124586 -0.000123729975929 - 0.000123730410901 -0.000338947124586 0.000123729975929 + -0.000123730410939 0.000338947124697 -0.000123729975908 + 0.000123730410939 -0.000338947124697 0.000123729975908 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: diff --git a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout index 4570d17e..e74ae1c0 100644 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout +++ b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:50:16 2023 * +* Start time: Mon Jun 24 20:05:28 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -108,19 +108,20 @@ Pseudocharge radii of atom type 2 : 8.28 8.28 8.28 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 58.23 MB Estimated memory per processor : 621.08 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8893088206E+00 1.272E-01 0.271 -2 -2.8882436626E+00 9.276E-02 0.074 -3 -2.8869808745E+00 7.577E-03 0.068 -4 -2.8869745237E+00 4.190E-03 0.068 -5 -2.8869721137E+00 7.361E-04 0.065 -6 -2.8869720996E+00 1.900E-04 0.064 -7 -2.8869720924E+00 1.727E-05 0.062 -8 -2.8869720918E+00 2.124E-06 0.059 -9 -2.8869720944E+00 8.101E-07 0.060 +1 -2.8893088206E+00 1.272E-01 0.244 +2 -2.8882436626E+00 9.276E-02 0.069 +3 -2.8869808745E+00 7.577E-03 0.072 +4 -2.8869745237E+00 4.190E-03 0.064 +5 -2.8869721137E+00 7.361E-04 0.062 +6 -2.8869720996E+00 1.900E-04 0.062 +7 -2.8869720924E+00 1.727E-05 0.060 +8 -2.8869720918E+00 2.124E-06 0.056 +9 -2.8869720944E+00 8.101E-07 0.057 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -134,22 +135,22 @@ Self and correction energy : -1.0315253562E+01 (Ha) Fermi level : 6.2749542367E-01 (Ha) RMS force : 1.8227995283E-01 (Ha/Bohr) Maximum force : 1.8227995283E-01 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +Time for force calculation : 0.047 (sec) Pressure : 6.5074147127E+02 (GPa) Maximum stress : 6.5379264064E+02 (GPa) Time for stress calculation : 0.113 (sec) -Relax step time : 1.061 (sec) +Relax step time : 1.006 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.8876092224E+00 1.267E-03 0.076 -2 -2.8876090912E+00 8.738E-04 0.065 -3 -2.8876089919E+00 1.110E-04 0.062 -4 -2.8876089887E+00 5.093E-05 0.062 -5 -2.8876089897E+00 3.609E-06 0.059 -6 -2.8876089895E+00 1.392E-06 0.087 -7 -2.8876089915E+00 1.099E-07 0.058 +2 -2.8876090912E+00 8.738E-04 0.060 +3 -2.8876089919E+00 1.110E-04 0.058 +4 -2.8876089887E+00 5.093E-05 0.060 +5 -2.8876089897E+00 3.609E-06 0.056 +6 -2.8876089895E+00 1.392E-06 0.057 +7 -2.8876089915E+00 1.099E-07 0.055 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -159,27 +160,27 @@ Total free energy : -5.7752179829E+00 (Ha) Band structure energy : 2.4070157253E+00 (Ha) Exchange correlation energy : -3.3641517306E+00 (Ha) Self and correction energy : -1.0315256751E+01 (Ha) --Entropy*kb*T : -1.5610178430E-11 (Ha) -Fermi level : 6.7190586501E-01 (Ha) +-Entropy*kb*T : -1.5611428764E-11 (Ha) +Fermi level : 6.7190593234E-01 (Ha) RMS force : 1.7795863798E-01 (Ha/Bohr) Maximum force : 1.7795863798E-01 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +Time for force calculation : 0.046 (sec) Pressure : 6.5030220713E+02 (GPa) Maximum stress : 6.5319396715E+02 (GPa) -Time for stress calculation : 0.111 (sec) -Relax step time : 0.663 (sec) +Time for stress calculation : 0.133 (sec) +Relax step time : 0.651 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8973878818E+00 2.647E-02 0.076 -2 -2.8973275946E+00 1.817E-02 0.067 -3 -2.8972827870E+00 2.319E-03 0.064 -4 -2.8972822027E+00 1.051E-03 0.065 -5 -2.8972821566E+00 7.368E-05 0.063 -6 -2.8972821554E+00 2.851E-05 0.064 -7 -2.8972821563E+00 2.419E-06 0.060 -8 -2.8972821567E+00 5.386E-07 0.059 +1 -2.8973878818E+00 2.647E-02 0.073 +2 -2.8973275946E+00 1.817E-02 0.068 +3 -2.8972827870E+00 2.319E-03 0.061 +4 -2.8972822027E+00 1.051E-03 0.062 +5 -2.8972821566E+00 7.368E-05 0.059 +6 -2.8972821554E+00 2.851E-05 0.060 +7 -2.8972821563E+00 2.419E-06 0.057 +8 -2.8972821567E+00 5.386E-07 0.056 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -189,26 +190,26 @@ Total free energy : -5.7945643135E+00 (Ha) Band structure energy : 2.4039567031E+00 (Ha) Exchange correlation energy : -3.3631068350E+00 (Ha) Self and correction energy : -1.0315289068E+01 (Ha) --Entropy*kb*T : -3.1336989120E-12 (Ha) -Fermi level : 6.6942269954E-01 (Ha) -RMS force : 8.5724737218E-02 (Ha/Bohr) -Maximum force : 8.5724737218E-02 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +-Entropy*kb*T : -3.1325810109E-12 (Ha) +Fermi level : 6.6942241146E-01 (Ha) +RMS force : 8.5724737270E-02 (Ha/Bohr) +Maximum force : 8.5724737270E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) Pressure : 6.4361162420E+02 (GPa) Maximum stress : 6.4416070662E+02 (GPa) -Time for stress calculation : 0.112 (sec) -Relax step time : 0.715 (sec) +Time for stress calculation : 0.111 (sec) +Relax step time : 0.719 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000845102E+00 2.191E-03 0.076 -2 -2.9000894621E+00 1.532E-03 0.066 -3 -2.9000898836E+00 6.211E-04 0.067 -4 -2.9000899507E+00 8.731E-05 0.062 -5 -2.9000899523E+00 1.808E-05 0.059 -6 -2.9000899499E+00 9.469E-06 0.060 -7 -2.9000899496E+00 5.297E-07 0.056 +1 -2.9000845102E+00 2.191E-03 0.071 +2 -2.9000894621E+00 1.532E-03 0.061 +3 -2.9000898836E+00 6.211E-04 0.061 +4 -2.9000899507E+00 8.731E-05 0.060 +5 -2.9000899523E+00 1.808E-05 0.056 +6 -2.9000899499E+00 9.469E-06 0.059 +7 -2.9000899496E+00 5.297E-07 0.054 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -218,25 +219,25 @@ Total free energy : -5.8001798992E+00 (Ha) Band structure energy : 2.4030677879E+00 (Ha) Exchange correlation energy : -3.3627995575E+00 (Ha) Self and correction energy : -1.0315293110E+01 (Ha) --Entropy*kb*T : -1.1392086492E-11 (Ha) -Fermi level : 6.2743991370E-01 (Ha) -RMS force : 3.4107126396E-03 (Ha/Bohr) -Maximum force : 3.4107126396E-03 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +-Entropy*kb*T : -1.1394123590E-11 (Ha) +Fermi level : 6.2743976461E-01 (Ha) +RMS force : 3.4107126428E-03 (Ha/Bohr) +Maximum force : 3.4107126428E-03 (Ha/Bohr) +Time for force calculation : 0.046 (sec) Pressure : 6.4165780751E+02 (GPa) Maximum stress : 6.4166077945E+02 (GPa) -Time for stress calculation : 0.112 (sec) -Relax step time : 0.641 (sec) +Time for stress calculation : 0.111 (sec) +Relax step time : 0.640 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000944488E+00 5.142E-04 0.071 -2 -2.9000944923E+00 3.647E-04 0.065 -3 -2.9000945277E+00 2.991E-05 0.060 -4 -2.9000945264E+00 1.884E-05 0.060 -5 -2.9000945263E+00 2.774E-06 0.063 -6 -2.9000945292E+00 3.603E-07 0.056 +1 -2.9000944488E+00 5.142E-04 0.069 +2 -2.9000944923E+00 3.647E-04 0.061 +3 -2.9000945277E+00 2.991E-05 0.057 +4 -2.9000945264E+00 1.884E-05 0.056 +5 -2.9000945263E+00 2.774E-06 0.058 +6 -2.9000945292E+00 3.603E-07 0.054 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -246,19 +247,19 @@ Total free energy : -5.8001890584E+00 (Ha) Band structure energy : 2.4030659561E+00 (Ha) Exchange correlation energy : -3.3627991176E+00 (Ha) Self and correction energy : -1.0315293103E+01 (Ha) --Entropy*kb*T : -1.1439710964E-11 (Ha) -Fermi level : 6.2743660571E-01 (Ha) -RMS force : 3.8144917721E-04 (Ha/Bohr) -Maximum force : 3.8144917721E-04 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +-Entropy*kb*T : -1.1440578730E-11 (Ha) +Fermi level : 6.2743654245E-01 (Ha) +RMS force : 3.8144917731E-04 (Ha/Bohr) +Maximum force : 3.8144917731E-04 (Ha/Bohr) +Time for force calculation : 0.046 (sec) Pressure : 6.4165473803E+02 (GPa) Maximum stress : 6.4165485708E+02 (GPa) Time for stress calculation : 0.111 (sec) -Relax step time : 0.566 (sec) +Relax step time : 0.570 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.824 sec +Total walltime : 3.832 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout index 7f03ff07..179cd190 100644 --- a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout +++ b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:21 2023 * +* Start time: Mon Jun 24 19:43:53 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -108,19 +108,20 @@ Pseudocharge radii of atom type 2 : 8.69 8.69 8.69 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 18.31 MB Estimated memory per processor : 390.61 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8895143837E+00 1.271E-01 0.168 -2 -2.8883634626E+00 9.291E-02 0.047 -3 -2.8870907136E+00 7.331E-03 0.045 -4 -2.8870819524E+00 1.588E-03 0.044 -5 -2.8870819458E+00 7.338E-04 0.045 -6 -2.8870819116E+00 3.100E-05 0.042 -7 -2.8870819086E+00 1.741E-05 0.042 -8 -2.8870819120E+00 1.330E-06 0.040 -9 -2.8870819127E+00 7.860E-07 0.040 +1 -2.8895143837E+00 1.271E-01 0.152 +2 -2.8883634626E+00 9.291E-02 0.046 +3 -2.8870907136E+00 7.331E-03 0.044 +4 -2.8870819524E+00 1.588E-03 0.043 +5 -2.8870819458E+00 7.338E-04 0.043 +6 -2.8870819116E+00 3.100E-05 0.040 +7 -2.8870819086E+00 1.741E-05 0.041 +8 -2.8870819120E+00 1.330E-06 0.038 +9 -2.8870819127E+00 7.860E-07 0.039 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -134,21 +135,21 @@ Self and correction energy : -1.0315270074E+01 (Ha) Fermi level : 6.7148283667E-01 (Ha) RMS force : 1.8230343884E-01 (Ha/Bohr) Maximum force : 1.8230343884E-01 (Ha/Bohr) -Time for force calculation : 0.078 (sec) +Time for force calculation : 0.075 (sec) Pressure : 6.5068470978E+02 (GPa) Maximum stress : 6.5373541689E+02 (GPa) -Time for stress calculation : 0.179 (sec) -Relax step time : 0.825 (sec) +Time for stress calculation : 0.178 (sec) +Relax step time : 0.810 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8877192084E+00 1.279E-03 0.051 -2 -2.8877190697E+00 8.709E-04 0.046 -3 -2.8877189699E+00 1.117E-04 0.045 -4 -2.8877189680E+00 2.224E-05 0.044 -5 -2.8877189682E+00 3.532E-06 0.040 -6 -2.8877189676E+00 1.948E-07 0.039 +1 -2.8877192084E+00 1.279E-03 0.049 +2 -2.8877190697E+00 8.709E-04 0.042 +3 -2.8877189699E+00 1.117E-04 0.040 +4 -2.8877189680E+00 2.224E-05 0.040 +5 -2.8877189682E+00 3.532E-06 0.039 +6 -2.8877189676E+00 1.948E-07 0.037 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -162,23 +163,23 @@ Self and correction energy : -1.0315273220E+01 (Ha) Fermi level : 6.7227174136E-01 (Ha) RMS force : 1.7798201831E-01 (Ha/Bohr) Maximum force : 1.7798201831E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) +Time for force calculation : 0.073 (sec) Pressure : 6.5024483447E+02 (GPa) Maximum stress : 6.5313614260E+02 (GPa) Time for stress calculation : 0.174 (sec) -Relax step time : 0.567 (sec) +Relax step time : 0.553 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8973879001E+00 2.673E-02 0.052 -2 -2.8973238341E+00 1.811E-02 0.052 -3 -2.8972788846E+00 2.333E-03 0.043 -4 -2.8972784170E+00 4.318E-04 0.043 -5 -2.8972783819E+00 7.278E-05 0.072 -6 -2.8972783819E+00 3.740E-06 0.040 -7 -2.8972783826E+00 2.257E-06 0.040 -8 -2.8972783842E+00 2.233E-07 0.039 +1 -2.8973879001E+00 2.673E-02 0.051 +2 -2.8973238341E+00 1.811E-02 0.044 +3 -2.8972788846E+00 2.333E-03 0.042 +4 -2.8972784170E+00 4.318E-04 0.042 +5 -2.8972783819E+00 7.278E-05 0.041 +6 -2.8972783819E+00 3.740E-06 0.039 +7 -2.8972783826E+00 2.257E-06 0.039 +8 -2.8972783842E+00 2.233E-07 0.037 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -192,22 +193,22 @@ Self and correction energy : -1.0315305740E+01 (Ha) Fermi level : 6.7006863948E-01 (Ha) RMS force : 8.5722463283E-02 (Ha/Bohr) Maximum force : 8.5722463283E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.073 (sec) Pressure : 6.4360621152E+02 (GPa) Maximum stress : 6.4415620598E+02 (GPa) -Time for stress calculation : 0.174 (sec) -Relax step time : 0.671 (sec) +Time for stress calculation : 0.173 (sec) +Relax step time : 0.637 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000214503E+00 2.182E-03 0.051 -2 -2.9000229341E+00 1.538E-03 0.044 -3 -2.9000231612E+00 2.344E-04 0.043 -4 -2.9000231667E+00 8.342E-05 0.041 -5 -2.9000231626E+00 1.198E-05 0.041 -6 -2.9000231615E+00 2.731E-06 0.040 -7 -2.9000231565E+00 5.295E-07 0.040 +1 -2.9000214503E+00 2.182E-03 0.048 +2 -2.9000229341E+00 1.538E-03 0.043 +3 -2.9000231612E+00 2.344E-04 0.041 +4 -2.9000231667E+00 8.342E-05 0.040 +5 -2.9000231626E+00 1.198E-05 0.039 +6 -2.9000231615E+00 2.731E-06 0.039 +7 -2.9000231565E+00 5.295E-07 0.038 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -221,21 +222,21 @@ Self and correction energy : -1.0315309550E+01 (Ha) Fermi level : 6.2772463785E-01 (Ha) RMS force : 3.3959510017E-03 (Ha/Bohr) Maximum force : 3.3959510017E-03 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.073 (sec) Pressure : 6.4167488591E+02 (GPa) Maximum stress : 6.4167808184E+02 (GPa) Time for stress calculation : 0.173 (sec) -Relax step time : 0.588 (sec) +Relax step time : 0.592 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000287525E+00 5.135E-04 0.049 -2 -2.9000287693E+00 3.664E-04 0.043 -3 -2.9000287861E+00 2.697E-05 0.041 -4 -2.9000287914E+00 1.444E-05 0.041 -5 -2.9000287915E+00 2.653E-06 0.041 -6 -2.9000287971E+00 1.759E-07 0.037 +1 -2.9000287525E+00 5.135E-04 0.047 +2 -2.9000287693E+00 3.664E-04 0.042 +3 -2.9000287861E+00 2.697E-05 0.039 +4 -2.9000287914E+00 1.444E-05 0.039 +5 -2.9000287915E+00 2.653E-06 0.039 +6 -2.9000287971E+00 1.759E-07 0.035 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -249,15 +250,15 @@ Self and correction energy : -1.0315309550E+01 (Ha) Fermi level : 6.2772265415E-01 (Ha) RMS force : 3.8332503383E-04 (Ha/Bohr) Maximum force : 3.8332503383E-04 (Ha/Bohr) -Time for force calculation : 0.076 (sec) +Time for force calculation : 0.073 (sec) Pressure : 6.4167154172E+02 (GPa) Maximum stress : 6.4167181594E+02 (GPa) Time for stress calculation : 0.174 (sec) -Relax step time : 0.538 (sec) +Relax step time : 0.548 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.272 sec +Total walltime : 3.243 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.refout b/tests/Au_fcc211/high_accuracy/Au_fcc211.refout index 72eff276..e2e0adef 100644 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.refout +++ b/tests/Au_fcc211/high_accuracy/Au_fcc211.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:59:18 2023 * +* Start time: Mon Jun 24 20:18:59 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,26 +87,27 @@ Pseudocharge radii of atom type 1 : 6.50 6.50 6.50 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.52 GB Estimated memory per processor : 16.25 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4313727619E+02 8.095E-02 4.858 -2 -1.4343626207E+02 2.381E-02 1.760 -3 -1.4349307320E+02 2.069E-02 1.772 -4 -1.4349754088E+02 1.369E-02 1.779 -5 -1.4349721579E+02 3.667E-03 1.679 -6 -1.4349730510E+02 2.103E-03 1.759 -7 -1.4349734972E+02 1.257E-03 1.680 -8 -1.4349736993E+02 4.772E-04 1.713 -9 -1.4349737654E+02 3.246E-04 1.636 -10 -1.4349737925E+02 7.931E-05 1.596 -11 -1.4349737953E+02 6.094E-05 1.579 -12 -1.4349737962E+02 1.752E-05 1.564 -13 -1.4349737964E+02 9.142E-06 1.537 -14 -1.4349737965E+02 3.989E-06 1.435 -15 -1.4349737965E+02 2.032E-06 1.455 -16 -1.4349737965E+02 8.777E-07 1.395 +1 -1.4313727392E+02 8.095E-02 5.399 +2 -1.4343626162E+02 2.381E-02 1.857 +3 -1.4349307318E+02 2.069E-02 1.941 +4 -1.4349754088E+02 1.369E-02 1.908 +5 -1.4349721579E+02 3.667E-03 1.794 +6 -1.4349730510E+02 2.103E-03 1.717 +7 -1.4349734972E+02 1.257E-03 1.835 +8 -1.4349736993E+02 4.772E-04 1.784 +9 -1.4349737654E+02 3.246E-04 1.734 +10 -1.4349737925E+02 7.931E-05 1.633 +11 -1.4349737953E+02 6.094E-05 1.670 +12 -1.4349737962E+02 1.752E-05 1.650 +13 -1.4349737964E+02 9.142E-06 1.644 +14 -1.4349737965E+02 3.989E-06 1.585 +15 -1.4349737965E+02 2.032E-06 1.588 +16 -1.4349737965E+02 8.777E-07 1.500 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -116,18 +117,18 @@ Total free energy : -2.8699475929E+02 (Ha) Band structure energy : -4.5066125025E+01 (Ha) Exchange correlation energy : -4.6632633327E+01 (Ha) Self and correction energy : -2.4623761191E+02 (Ha) --Entropy*kb*T : -1.4002476151E-02 (Ha) +-Entropy*kb*T : -1.4002476150E-02 (Ha) Fermi level : -1.2670980022E-01 (Ha) -RMS force : 4.8120713933E-03 (Ha/Bohr) -Maximum force : 4.8120713933E-03 (Ha/Bohr) -Time for force calculation : 0.039 (sec) -Pressure : -1.3272567971E+01 (GPa) -Maximum stress : 1.3367852562E+01 (GPa) -Time for stress calculation : 0.110 (sec) +RMS force : 4.8120719613E-03 (Ha/Bohr) +Maximum force : 4.8120719613E-03 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -1.3272567924E+01 (GPa) +Maximum stress : 1.3367852512E+01 (GPa) +Time for stress calculation : 0.084 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 30.602 sec +Total walltime : 32.756 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic b/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic index 7306a037..95f8549c 100644 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic +++ b/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Au: 0.0000000000 0.0300000000 0.0100000000 0.4800000000 0.1000000000 0.0800000000 -Total free energy (Ha): -2.869947592947554E+02 +Total free energy (Ha): -2.869947592947548E+02 Atomic forces (Ha/Bohr): - -4.4886833102E-03 1.2259795643E-03 1.2266732831E-03 - 4.4886833102E-03 -1.2259795643E-03 -1.2266732831E-03 + -4.4886836992E-03 1.2259799546E-03 1.2266736975E-03 + 4.4886836992E-03 -1.2259799546E-03 -1.2266736975E-03 Stress (GPa): - 1.3082083678E+01 2.0986655836E+00 2.0986184083E+00 - 2.0986655836E+00 1.3367767673E+01 -2.1365955167E+00 - 2.0986184083E+00 -2.1365955167E+00 1.3367852562E+01 + 1.3082083628E+01 2.0986655868E+00 2.0986184190E+00 + 2.0986655868E+00 1.3367767634E+01 -2.1365955204E+00 + 2.0986184190E+00 -2.1365955204E+00 1.3367852512E+01 diff --git a/tests/Au_fcc211/standard/Au_fcc211.refout b/tests/Au_fcc211/standard/Au_fcc211.refout index b4088cd5..2cf3761d 100644 --- a/tests/Au_fcc211/standard/Au_fcc211.refout +++ b/tests/Au_fcc211/standard/Au_fcc211.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:39 2023 * +* Start time: Mon Jun 24 19:44:14 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,24 +89,25 @@ Pseudocharge radii of atom type 1 : 7.00 7.11 7.11 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 200.11 MB Estimated memory per processor : 4.17 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4349273787E+02 3.401E-02 0.956 -2 -1.4349939319E+02 1.727E-02 0.330 -3 -1.4349713605E+02 6.677E-03 0.328 -4 -1.4349715802E+02 4.669E-03 0.321 -5 -1.4349729080E+02 1.758E-03 0.319 -6 -1.4349734077E+02 9.200E-04 0.318 -7 -1.4349737627E+02 2.639E-04 0.309 -8 -1.4349738168E+02 1.294E-04 0.307 -9 -1.4349738303E+02 4.980E-05 0.295 -10 -1.4349738320E+02 3.246E-05 0.328 -11 -1.4349738329E+02 9.259E-06 0.288 -12 -1.4349738330E+02 5.731E-06 0.292 -13 -1.4349738330E+02 1.732E-06 0.281 -14 -1.4349738330E+02 8.591E-07 0.276 +1 -1.4349273777E+02 3.401E-02 1.005 +2 -1.4349939324E+02 1.727E-02 0.337 +3 -1.4349713606E+02 6.677E-03 0.340 +4 -1.4349715801E+02 4.669E-03 0.330 +5 -1.4349729080E+02 1.758E-03 0.330 +6 -1.4349734077E+02 9.200E-04 0.322 +7 -1.4349737627E+02 2.639E-04 0.318 +8 -1.4349738168E+02 1.294E-04 0.315 +9 -1.4349738303E+02 4.980E-05 0.306 +10 -1.4349738320E+02 3.247E-05 0.306 +11 -1.4349738329E+02 9.259E-06 0.297 +12 -1.4349738330E+02 5.731E-06 0.298 +13 -1.4349738330E+02 1.732E-06 0.289 +14 -1.4349738330E+02 8.590E-07 0.281 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -116,18 +117,18 @@ Total free energy : -2.8699476660E+02 (Ha) Band structure energy : -4.5066149290E+01 (Ha) Exchange correlation energy : -4.6632628919E+01 (Ha) Self and correction energy : -2.4623762420E+02 (Ha) --Entropy*kb*T : -1.4002397842E-02 (Ha) -Fermi level : -1.2671009591E-01 (Ha) -RMS force : 4.8137318387E-03 (Ha/Bohr) -Maximum force : 4.8137318387E-03 (Ha/Bohr) +-Entropy*kb*T : -1.4002397840E-02 (Ha) +Fermi level : -1.2671009592E-01 (Ha) +RMS force : 4.8137317891E-03 (Ha/Bohr) +Maximum force : 4.8137317891E-03 (Ha/Bohr) Time for force calculation : 0.016 (sec) -Pressure : -1.3274425782E+01 (GPa) -Maximum stress : 1.3369750555E+01 (GPa) +Pressure : -1.3274425752E+01 (GPa) +Maximum stress : 1.3369750525E+01 (GPa) Time for stress calculation : 0.028 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.249 sec +Total walltime : 5.422 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_fcc211/standard/Au_fcc211.refstatic b/tests/Au_fcc211/standard/Au_fcc211.refstatic index d223a8a1..c08da602 100644 --- a/tests/Au_fcc211/standard/Au_fcc211.refstatic +++ b/tests/Au_fcc211/standard/Au_fcc211.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Au: 0.0000000000 0.0300000000 0.0100000000 0.4800000000 0.1000000000 0.0800000000 -Total free energy (Ha): -2.869947665984391E+02 +Total free energy (Ha): -2.869947665984392E+02 Atomic forces (Ha/Bohr): - -4.4897371274E-03 1.2276663025E-03 1.2276441632E-03 - 4.4897371274E-03 -1.2276663025E-03 -1.2276441632E-03 + -4.4897371127E-03 1.2276662270E-03 1.2276440983E-03 + 4.4897371127E-03 -1.2276662270E-03 -1.2276440983E-03 Stress (GPa): - 1.3083810693E+01 2.0982570536E+00 2.0982359587E+00 - 2.0982570536E+00 1.3369716097E+01 -2.1363770910E+00 - 2.0982359587E+00 -2.1363770910E+00 1.3369750555E+01 + 1.3083810666E+01 2.0982570713E+00 2.0982359728E+00 + 2.0982570713E+00 1.3369716066E+01 -2.1363771013E+00 + 2.0982359728E+00 -2.1363771013E+00 1.3369750525E+01 diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout index e655f6c1..8c250b12 100644 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout +++ b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:15:53 2023 * +* Start time: Mon Jun 24 20:12:34 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -90,45 +90,46 @@ Pseudocharge radii of atom type 1 : 5.93 5.97 5.97 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 6.76 GB Estimated memory per processor : 72.15 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4333950315E+02 4.796E-02 8.667 -2 -1.4344545152E+02 1.587E-02 2.485 -3 -1.4345670647E+02 1.175E-02 2.490 -4 -1.4345665725E+02 6.543E-03 2.767 -5 -1.4345646119E+02 4.153E-03 2.510 -6 -1.4345649600E+02 2.720E-03 2.487 -7 -1.4345641567E+02 7.240E-04 2.385 -8 -1.4345641654E+02 4.018E-04 2.404 -9 -1.4345641625E+02 2.400E-04 2.321 -10 -1.4345641657E+02 7.235E-05 2.284 -11 -1.4345641663E+02 3.186E-05 2.251 -12 -1.4345641664E+02 2.105E-05 2.248 -13 -1.4345641663E+02 7.913E-06 2.226 -14 -1.4345641664E+02 3.538E-06 2.191 -15 -1.4345641664E+02 1.796E-06 2.174 -16 -1.4345641664E+02 9.973E-07 2.131 +1 -1.4333976125E+02 4.790E-02 9.881 +2 -1.4344544576E+02 1.583E-02 2.812 +3 -1.4345670347E+02 1.174E-02 2.790 +4 -1.4345665378E+02 6.528E-03 2.775 +5 -1.4345646097E+02 4.148E-03 2.770 +6 -1.4345649603E+02 2.715E-03 2.765 +7 -1.4345641569E+02 7.226E-04 2.687 +8 -1.4345641654E+02 4.007E-04 2.657 +9 -1.4345641626E+02 2.393E-04 2.640 +10 -1.4345641657E+02 7.206E-05 1.752 +11 -1.4345641663E+02 3.184E-05 2.565 +12 -1.4345641664E+02 2.102E-05 2.545 +13 -1.4345641663E+02 7.870E-06 2.524 +14 -1.4345641664E+02 3.535E-06 2.505 +15 -1.4345641664E+02 1.794E-06 2.479 +16 -1.4345641664E+02 9.955E-07 2.435 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.4346108810E+02 (Ha/atom) Total free energy : -5.7384435242E+02 (Ha) -Band structure energy : -9.8729251054E+01 (Ha) -Exchange correlation energy : -9.3496684990E+01 (Ha) +Band structure energy : -9.8729251307E+01 (Ha) +Exchange correlation energy : -9.3496684981E+01 (Ha) Self and correction energy : -4.9247561106E+02 (Ha) -Entropy*kb*T : -4.1467104746E-03 (Ha) -Fermi level : -1.8884027485E-01 (Ha) +Fermi level : -1.8884027785E-01 (Ha) DFT-D3 correction : -1.8685839468E-02 (Ha) -RMS force : 5.4938777903E-03 (Ha/Bohr) -Maximum force : 5.4985739859E-03 (Ha/Bohr) -Time for force calculation : 0.083 (sec) +RMS force : 5.4938832458E-03 (Ha/Bohr) +Maximum force : 5.4985803457E-03 (Ha/Bohr) +Time for force calculation : 0.088 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 45.051 sec +Total walltime : 51.756 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic index e03859cd..4e847132 100644 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic +++ b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic @@ -6,9 +6,9 @@ Fractional coordinates of Au: 0.2500000000 0.5850000000 0.5850000000 0.7500000000 0.4150000000 0.5850000000 0.7500000000 0.5850000000 0.4150000000 -Total free energy (Ha): -5.738443524178222E+02 +Total free energy (Ha): -5.738443524177975E+02 Atomic forces (Ha/Bohr): - -1.9277313133E-06 3.8818792987E-03 3.8865828630E-03 - 1.3900459096E-06 -3.8762873104E-03 -3.8860777184E-03 - -7.1524153061E-07 3.8830047724E-03 -3.8880660176E-03 - 1.2529269343E-06 -3.8885967607E-03 3.8875608730E-03 + -1.9259591176E-06 3.8818932299E-03 3.8865587485E-03 + 1.3876520896E-06 -3.8763179260E-03 -3.8860613794E-03 + -7.1734886451E-07 3.8830449744E-03 -3.8880437127E-03 + 1.2556558925E-06 -3.8886202782E-03 3.8875463436E-03 diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.refout b/tests/Au_wire_d3/standard/Au_wire_d3.refout index 0dcbdfdf..e7f0ac24 100644 --- a/tests/Au_wire_d3/standard/Au_wire_d3.refout +++ b/tests/Au_wire_d3/standard/Au_wire_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:01:13 2023 * +* Start time: Mon Jun 24 19:48:33 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -90,42 +90,43 @@ Pseudocharge radii of atom type 1 : 7.04 7.33 7.33 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 570.57 MB Estimated memory per processor : 11.89 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4345587279E+02 3.160E-02 0.737 -2 -1.4345658063E+02 9.122E-03 0.239 -3 -1.4345680263E+02 6.155E-03 0.198 -4 -1.4345661798E+02 3.787E-03 0.198 -5 -1.4345660957E+02 2.536E-03 0.200 -6 -1.4345656237E+02 1.026E-03 0.220 -7 -1.4345655626E+02 2.924E-04 0.189 -8 -1.4345655680E+02 1.646E-04 0.189 -9 -1.4345655656E+02 5.518E-05 0.190 -10 -1.4345655652E+02 1.632E-05 0.184 -11 -1.4345655652E+02 5.839E-06 0.178 -12 -1.4345655651E+02 2.255E-06 0.174 -13 -1.4345655652E+02 9.472E-07 0.200 +1 -1.4345589116E+02 3.159E-02 1.143 +2 -1.4345658235E+02 9.122E-03 0.216 +3 -1.4345680126E+02 6.144E-03 0.219 +4 -1.4345661817E+02 3.788E-03 0.213 +5 -1.4345660953E+02 2.534E-03 0.214 +6 -1.4345656231E+02 1.023E-03 0.210 +7 -1.4345655626E+02 2.922E-04 0.211 +8 -1.4345655680E+02 1.644E-04 0.208 +9 -1.4345655656E+02 5.484E-05 0.223 +10 -1.4345655652E+02 1.628E-05 0.207 +11 -1.4345655652E+02 5.836E-06 0.197 +12 -1.4345655651E+02 2.243E-06 0.194 +13 -1.4345655652E+02 9.468E-07 0.192 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.4346122798E+02 (Ha/atom) Total free energy : -5.7384491190E+02 (Ha) -Band structure energy : -9.8728656931E+01 (Ha) -Exchange correlation energy : -9.3497684553E+01 (Ha) +Band structure energy : -9.8728657363E+01 (Ha) +Exchange correlation energy : -9.3497684522E+01 (Ha) Self and correction energy : -4.9247501669E+02 (Ha) -Entropy*kb*T : -4.1467104768E-03 (Ha) -Fermi level : -1.8888544600E-01 (Ha) +Fermi level : -1.8888545005E-01 (Ha) DFT-D3 correction : -1.8685839468E-02 (Ha) -RMS force : 5.5306875020E-03 (Ha/Bohr) -Maximum force : 5.5323019028E-03 (Ha/Bohr) -Time for force calculation : 0.019 (sec) +RMS force : 5.5306754133E-03 (Ha/Bohr) +Maximum force : 5.5322856038E-03 (Ha/Bohr) +Time for force calculation : 0.015 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.333 sec +Total walltime : 3.834 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.refstatic b/tests/Au_wire_d3/standard/Au_wire_d3.refstatic index 46baadd5..1144b52d 100644 --- a/tests/Au_wire_d3/standard/Au_wire_d3.refstatic +++ b/tests/Au_wire_d3/standard/Au_wire_d3.refstatic @@ -6,9 +6,9 @@ Fractional coordinates of Au: 0.2500000000 0.5850000000 0.5850000000 0.7500000000 0.4150000000 0.5850000000 0.7500000000 0.5850000000 0.4150000000 -Total free energy (Ha): -5.738449119038494E+02 +Total free energy (Ha): -5.738449119039201E+02 Atomic forces (Ha/Bohr): - -1.0435607141E-05 3.9092725989E-03 3.9131205005E-03 - -8.0700851067E-06 -3.9061618339E-03 -3.9117803536E-03 - 7.2927360495E-06 3.9101690913E-03 -3.9119001298E-03 - 1.1212956198E-05 -3.9132798563E-03 3.9105599828E-03 + -1.0433960051E-05 3.9092848334E-03 3.9131046629E-03 + -8.0728158667E-06 -3.9061665260E-03 -3.9117590800E-03 + 7.3025558949E-06 3.9101566570E-03 -3.9118874278E-03 + 1.1204220023E-05 -3.9132749644E-03 3.9105418449E-03 diff --git a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd index b7dcd139..12a72bfe 100644 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd +++ b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 2.65 +:MDTM: 6.23 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -6.6847675442E+00 @@ -46,182 +47,186 @@ 1.9539279044E-04 -4.1704068559E-05 -7.8443707519E-05 -2.1452168458E-04 -2.0570095876E-04 -3.8444015590E-04 :F: - 5.3965059189E-08 -4.1152045846E-03 -1.1130328137E-05 - 7.0609683513E-08 4.1152859112E-03 1.1326985327E-05 - -2.1895438211E-07 -4.2249124237E-03 -1.0186751207E-05 - 9.4379639413E-08 4.2248310971E-03 9.9900940171E-06 + 5.3965319251E-08 -4.1152045859E-03 -1.1130329819E-05 + 7.0609403028E-08 4.1152859123E-03 1.1326987193E-05 + -2.1895440811E-07 -4.2249124244E-03 -1.0186751942E-05 + 9.4379685826E-08 4.2248310980E-03 9.9900945689E-06 :STRIO: -2.2606148530E-01 -4.4191986533E-02 -1.9791219526E-01 -4.4191986533E-02 -1.3496073229E+00 -3.0901661654E-01 -1.9791219526E-01 -3.0901661654E-01 -7.8268367463E-01 :STRESS: - -1.2774502063E+01 -2.7498939784E-05 1.7592138396E-07 - -2.7498939784E-05 2.6722586006E+01 1.2767841429E-05 - 1.7592138396E-07 1.2767841429E-05 1.2667490218E+00 + -1.2774502063E+01 -2.7498947901E-05 1.7592804137E-07 + -2.7498947901E-05 2.6722586006E+01 1.2767871615E-05 + 1.7592804137E-07 1.2767871615E-05 1.2667490241E+00 :PRESIO: 7.8611749428E-01 -:PRES: -5.0716109884E+00 +:PRES: -5.0716109892E+00 :PRESIG: 1.0481566590E+00 :MIND: B - B: 7.7822530341E+00 N - N: 7.7822530341E+00 B - N: 2.7415416051E+00 :MDSTEP: 2 -:MDTM: 1.79 +:MDTM: 3.77 +:TWIST: 0 :TEL: 800 -:TIO: 781.879118200026 +:TIO: 781.879118183593 :TEN: -6.6847600209E+00 :KEN: 2.7855718118E-03 -:KENIG: 3.7140957491E-03 +:KENIG: 3.7140957490E-03 :FEN: -6.6875455927E+00 :UEN: -6.6875455927E+00 -:TSEN: -1.1759200229E-11 +:TSEN: -1.1759691301E-11 :R: 2.3738707066E+00 -1.3538108893E+00 1.0931277707E+01 2.3752332575E+00 1.3617600099E+00 3.6503255973E+00 2.3790913567E+00 -1.3718561695E+00 3.6397368074E+00 2.3689235041E+00 1.3657193304E+00 1.0915512287E+01 :V: - -1.6472063736E-05 6.7592351307E-04 2.4980536060E-04 + -1.6472063736E-05 6.7592351306E-04 2.4980536061E-04 4.0967065678E-05 -3.5883159984E-04 3.4757858587E-04 - 1.9453190138E-04 -4.7234769469E-05 -7.7786538475E-05 - -2.1344240652E-04 -1.9756489496E-04 -3.8340273672E-04 + 1.9453190137E-04 -4.7234769470E-05 -7.7786538497E-05 + -2.1344240651E-04 -1.9756489495E-04 -3.8340273671E-04 :F: - -2.2181047223E-03 -1.2414370344E-02 -2.1266918461E-03 - 1.7683811456E-03 7.0506097084E-03 -1.3621657738E-03 - -1.7720995402E-03 -7.1611812770E-03 1.3631053833E-03 - 2.2218231168E-03 1.2524941913E-02 2.1257522366E-03 + -2.2181047226E-03 -1.2414370358E-02 -2.1266918281E-03 + 1.7683811449E-03 7.0506097110E-03 -1.3621657701E-03 + -1.7720995518E-03 -7.1611812787E-03 1.3631053391E-03 + 2.2218231294E-03 1.2524941926E-02 2.1257522591E-03 :STRIO: - -2.2422827371E-01 -3.4426260815E-02 -1.9679763114E-01 - -3.4426260815E-02 -1.3029759892E+00 -2.9971225663E-01 - -1.9679763114E-01 -2.9971225663E-01 -7.7772893674E-01 + -2.2422827369E-01 -3.4426260809E-02 -1.9679763111E-01 + -3.4426260809E-02 -1.3029759891E+00 -2.9971225663E-01 + -1.9679763111E-01 -2.9971225663E-01 -7.7772893675E-01 :STRESS: - -1.2149543750E+01 2.4620373944E-01 1.6674830112E-03 - 2.4620373944E-01 2.5866926953E+01 1.1992394819E-02 - 1.6674830112E-03 1.1992394819E-02 1.2654476633E+00 -:PRESIO: 7.6831106653E-01 -:PRES: -4.9942769554E+00 + -1.2149543750E+01 2.4620373900E-01 1.6674829917E-03 + 2.4620373900E-01 2.5866926952E+01 1.1992394657E-02 + 1.6674829917E-03 1.1992394657E-02 1.2654476654E+00 +:PRESIO: 7.6831106652E-01 +:PRES: -4.9942769558E+00 :PRESIG: 1.0244147554E+00 :MIND: B - B: 7.7708809527E+00 N - N: 7.7737591832E+00 B - N: 2.7195804159E+00 :MDSTEP: 3 -:MDTM: 1.79 +:MDTM: 5.08 +:TWIST: 0 :TEL: 800 -:TIO: 745.916293547805 +:TIO: 745.916293512022 :TEN: -6.6847551531E+00 -:KEN: 2.6574483867E-03 -:KENIG: 3.5432645157E-03 +:KEN: 2.6574483866E-03 +:KENIG: 3.5432645155E-03 :FEN: -6.6874126014E+00 :UEN: -6.6874126014E+00 -:TSEN: -1.1675166956E-11 +:TSEN: -1.1675660725E-11 :R: 2.3734275023E+00 -1.3372384750E+00 1.0937440894E+01 2.3762770373E+00 1.3529692932E+00 3.6589259638E+00 2.3838953347E+00 -1.3731141029E+00 3.6378237497E+00 2.3636558729E+00 1.3609696777E+00 1.0906027663E+01 :V: - -2.0532176205E-05 6.5501302648E-04 2.4581175365E-04 - 4.4250983436E-05 -3.4817909046E-04 3.4500508706E-04 - 1.9199190393E-04 -5.5565215814E-05 -7.5799121712E-05 - -2.1030317523E-04 -1.8131513793E-04 -3.8032025034E-04 + -2.0532176206E-05 6.5501302646E-04 2.4581175367E-04 + 4.4250983435E-05 -3.4817909045E-04 3.4500508706E-04 + 1.9199190392E-04 -5.5565215816E-05 -7.5799121757E-05 + -2.1030317522E-04 -1.8131513791E-04 -3.8032025031E-04 :F: - -4.2348452187E-03 -2.0819763986E-02 -4.2205573911E-03 - 3.4509217827E-03 9.8799828081E-03 -2.7280310178E-03 - -3.4570114562E-03 -9.9887684669E-03 2.7284037860E-03 - 4.2409348922E-03 2.0928549645E-02 4.2201846228E-03 + -4.2348452197E-03 -2.0819763987E-02 -4.2205573913E-03 + 3.4509217836E-03 9.8799828081E-03 -2.7280310236E-03 + -3.4570114557E-03 -9.9887684668E-03 2.7284037831E-03 + 4.2409348918E-03 2.0928549646E-02 4.2201846318E-03 :STRIO: - -2.1899934105E-01 -1.3695087971E-02 -1.9363083220E-01 - -1.3695087971E-02 -1.2168812975E+00 -2.7659504836E-01 - -1.9363083220E-01 -2.7659504836E-01 -7.6303629007E-01 + -2.1899934103E-01 -1.3695087958E-02 -1.9363083215E-01 + -1.3695087958E-02 -1.2168812974E+00 -2.7659504836E-01 + -1.9363083215E-01 -2.7659504836E-01 -7.6303629006E-01 :STRESS: - -1.1586676257E+01 4.7712151826E-01 6.1822596578E-03 - 4.7712151826E-01 2.4943759393E+01 4.4982025665E-02 - 6.1822596578E-03 4.4982025665E-02 1.2757905915E+00 -:PRESIO: 7.3297230953E-01 + -1.1586676257E+01 4.7712151844E-01 6.1822596793E-03 + 4.7712151844E-01 2.4943759394E+01 4.4982025620E-02 + 6.1822596793E-03 4.4982025620E-02 1.2757905915E+00 +:PRESIO: 7.3297230950E-01 :PRES: -4.8776245761E+00 -:PRESIG: 9.7729641271E-01 +:PRESIG: 9.7729641266E-01 :MIND: B - B: 7.7597683946E+00 N - N: 7.7654627599E+00 B - N: 2.6984086998E+00 :MDSTEP: 4 -:MDTM: 1.19 +:MDTM: 1.62 +:TWIST: 0 :TEL: 800 -:TIO: 694.475137795658 +:TIO: 694.475137757938 :TEN: -6.6847530923E+00 -:KEN: 2.4741808840E-03 -:KENIG: 3.2989078454E-03 +:KEN: 2.4741808839E-03 +:KENIG: 3.2989078452E-03 :FEN: -6.6872272732E+00 :UEN: -6.6872272732E+00 -:TSEN: -1.1678286400E-11 +:TSEN: -1.1678049387E-11 :R: 2.3728521126E+00 -1.3213159236E+00 1.0943472341E+01 2.3774285332E+00 1.3444869678E+00 3.6674411782E+00 2.3886160075E+00 -1.3746127403E+00 3.6359764397E+00 2.3584904376E+00 1.3567243502E+00 1.0896644734E+01 :V: - -2.6981991726E-05 6.2360318778E-04 2.3921264248E-04 + -2.6981991726E-05 6.2360318776E-04 2.3921264250E-04 4.9575178370E-05 -3.3407506509E-04 3.4072330936E-04 - 1.8787498041E-04 -6.6558017728E-05 -7.2495374956E-05 - -2.0531725591E-04 -1.5696199120E-04 -3.7522378935E-04 + 1.8787498040E-04 -6.6558017729E-05 -7.2495374999E-05 + -2.0531725590E-04 -1.5696199119E-04 -3.7522378933E-04 :F: - -6.0161852638E-03 -2.9101541979E-02 -6.2677565048E-03 - 5.0111007967E-03 1.2536285302E-02 -4.0772231109E-03 - -5.0185285648E-03 -1.2642191814E-02 4.0730433962E-03 - 6.0236130319E-03 2.9207448491E-02 6.2719362196E-03 + -6.0161852630E-03 -2.9101541979E-02 -6.2677565061E-03 + 5.0111007964E-03 1.2536285301E-02 -4.0772231111E-03 + -5.0185285647E-03 -1.2642191812E-02 4.0730434038E-03 + 6.0236130313E-03 2.9207448490E-02 6.2719362134E-03 :STRIO: - -2.1103992408E-01 1.5986857345E-02 -1.8876576424E-01 - 1.5986857345E-02 -1.0971702261E+00 -2.4034753438E-01 - -1.8876576424E-01 -2.4034753438E-01 -7.3906130669E-01 + -2.1103992406E-01 1.5986857356E-02 -1.8876576420E-01 + 1.5986857356E-02 -1.0971702260E+00 -2.4034753439E-01 + -1.8876576420E-01 -2.4034753439E-01 -7.3906130667E-01 :STRESS: - -1.1092956114E+01 6.8812797082E-01 1.2736850015E-02 - 6.8812797082E-01 2.3983332258E+01 9.8459028485E-02 - 1.2736850015E-02 9.8459028485E-02 1.2966469184E+00 -:PRESIO: 6.8242381895E-01 -:PRES: -4.7290076876E+00 -:PRESIG: 9.0989842527E-01 + -1.1092956114E+01 6.8812797069E-01 1.2736850024E-02 + 6.8812797069E-01 2.3983332258E+01 9.8459028504E-02 + 1.2736850024E-02 9.8459028504E-02 1.2966469180E+00 +:PRESIO: 6.8242381892E-01 +:PRES: -4.7290076875E+00 +:PRESIG: 9.0989842522E-01 :MIND: B - B: 7.7490099679E+00 N - N: 7.7574747134E+00 B - N: 2.6784881539E+00 :MDSTEP: 5 -:MDTM: 1.19 +:MDTM: 4.92 +:TWIST: 0 :TEL: 800 -:TIO: 631.28683236733 +:TIO: 631.286832327544 :TEN: -6.6847537296E+00 -:KEN: 2.2490622457E-03 -:KENIG: 2.9987496609E-03 +:KEN: 2.2490622455E-03 +:KENIG: 2.9987496607E-03 :FEN: -6.6870027918E+00 :UEN: -6.6870027918E+00 -:TSEN: -1.1726135433E-11 +:TSEN: -1.1726150125E-11 :R: 2.3720889352E+00 -1.3063017404E+00 1.0949308149E+01 2.3787364444E+00 1.3363959468E+00 3.6758291272E+00 2.3932157464E+00 -1.3764160227E+00 3.6342272797E+00 2.3534701561E+00 1.3531828485E+00 1.0887412943E+01 :V: - -3.5515572435E-05 5.8201051673E-04 2.3007842340E-04 - 5.6766669540E-05 -3.1677912222E-04 3.3476377402E-04 - 1.8231487792E-04 -8.0012899118E-05 -6.7898134663E-05 - -1.9872104037E-04 -1.2474967496E-04 -3.6816842716E-04 + -3.5515572436E-05 5.8201051671E-04 2.3007842342E-04 + 5.6766669539E-05 -3.1677912221E-04 3.3476377401E-04 + 1.8231487790E-04 -8.0012899119E-05 -6.7898134708E-05 + -1.9872104035E-04 -1.2474967495E-04 -3.6816842712E-04 :F: - -7.5466826509E-03 -3.7003874120E-02 -8.2497375009E-03 - 6.4187137412E-03 1.4953064903E-02 -5.3945793469E-03 - -6.4280943947E-03 -1.5057469174E-02 5.3913282255E-03 - 7.5560633044E-03 3.7108278392E-02 8.2529886223E-03 + -7.5466826519E-03 -3.7003874115E-02 -8.2497375037E-03 + 6.4187137398E-03 1.4953064905E-02 -5.3945793518E-03 + -6.4280943957E-03 -1.5057469176E-02 5.3913282139E-03 + 7.5560633078E-03 3.7108278386E-02 8.2529886417E-03 :STRIO: - -2.0121234147E-01 5.1861782615E-02 -1.8261011134E-01 - 5.1861782615E-02 -9.5322542467E-01 -1.9244733403E-01 - -1.8261011134E-01 -1.9244733403E-01 -7.0655831948E-01 + -2.0121234144E-01 5.1861782622E-02 -1.8261011128E-01 + 5.1861782622E-02 -9.5322542462E-01 -1.9244733404E-01 + -1.8261011128E-01 -1.9244733404E-01 -7.0655831944E-01 :STRESS: - -1.0671907811E+01 8.7585617057E-01 2.0538450623E-02 - 8.7585617057E-01 2.3023431015E+01 1.7027740861E-01 - 2.0538450623E-02 1.7027740861E-01 1.3283426909E+00 -:PRESIO: 6.2033202854E-01 -:PRES: -4.5599552984E+00 -:PRESIG: 8.2710937138E-01 + -1.0671907810E+01 8.7585617048E-01 2.0538450648E-02 + 8.7585617048E-01 2.3023431016E+01 1.7027740862E-01 + 2.0538450648E-02 1.7027740862E-01 1.3283426911E+00 +:PRESIO: 6.2033202850E-01 +:PRES: -4.5599552990E+00 +:PRESIG: 8.2710937133E-01 :MIND: B - B: 7.7386944847E+00 -N - N: 7.7499027071E+00 +N - N: 7.7499027072E+00 B - N: 2.6602699025E+00 diff --git a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout index cc33bf54..019c3c6b 100644 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout +++ b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:50:22 2023 * +* Start time: Mon Jun 24 20:05:34 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -107,23 +107,24 @@ Pseudocharge radii of atom type 2 : 7.91 7.91 7.98 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 266.82 MB Estimated memory per processor : 2.78 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7147724711E+00 1.812E-01 0.545 -2 -6.6974170959E+00 1.046E-01 0.164 -3 -6.6898241719E+00 5.162E-02 0.167 -4 -6.6877005211E+00 8.810E-03 0.155 -5 -6.6876447900E+00 6.656E-03 0.156 -6 -6.6876151919E+00 1.388E-03 0.149 -7 -6.6876170846E+00 7.470E-04 0.150 -8 -6.6876176728E+00 1.103E-04 0.148 -9 -6.6876176835E+00 4.644E-05 0.143 -10 -6.6876176724E+00 1.155E-05 0.141 -11 -6.6876176641E+00 4.787E-06 0.140 +1 -6.7147724711E+00 1.812E-01 0.551 +2 -6.6974170959E+00 1.046E-01 0.153 +3 -6.6898241719E+00 5.162E-02 0.160 +4 -6.6877005211E+00 8.810E-03 0.152 +5 -6.6876447900E+00 6.656E-03 0.155 +6 -6.6876151919E+00 1.388E-03 0.150 +7 -6.6876170846E+00 7.470E-04 0.149 +8 -6.6876176728E+00 1.103E-04 0.147 +9 -6.6876176835E+00 4.644E-05 0.142 +10 -6.6876176724E+00 1.155E-05 0.143 +11 -6.6876176641E+00 4.787E-06 0.141 12 -6.6876176930E+00 1.743E-06 0.136 -13 -6.6876176746E+00 6.513E-07 0.165 +13 -6.6876176746E+00 6.513E-07 0.129 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -135,27 +136,27 @@ Exchange correlation energy : -8.5072729504E+00 (Ha) Self and correction energy : -5.2979628267E+01 (Ha) -Entropy*kb*T : -7.1177072125E-11 (Ha) Fermi level : 7.8069103964E-02 (Ha) -RMS force : 4.1700721892E-03 (Ha/Bohr) -Maximum force : 4.2249247101E-03 (Ha/Bohr) +RMS force : 4.1700721901E-03 (Ha/Bohr) +Maximum force : 4.2249247107E-03 (Ha/Bohr) Time for force calculation : 0.041 (sec) -Pressure : -5.0716109884E+00 (GPa) +Pressure : -5.0716109892E+00 (GPa) Maximum stress : 2.6722586006E+01 (GPa) -Time for stress calculation : 0.075 (sec) -MD step time : 2.652 (sec) +Time for stress calculation : 0.071 (sec) +MD step time : 6.237 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -6.6877237069E+00 1.341E-02 0.179 -2 -6.6876288856E+00 8.761E-03 0.164 -3 -6.6875483200E+00 1.416E-03 0.156 -4 -6.6875462409E+00 5.242E-04 0.155 -5 -6.6875457128E+00 3.019E-04 0.154 -6 -6.6875455875E+00 8.665E-05 0.151 -7 -6.6875455891E+00 4.013E-05 0.149 -8 -6.6875455921E+00 2.062E-05 0.148 -9 -6.6875455938E+00 4.605E-06 0.197 -10 -6.6875455927E+00 9.961E-07 0.162 +2 -6.6876288856E+00 8.761E-03 0.163 +3 -6.6875483200E+00 1.416E-03 0.155 +4 -6.6875462409E+00 5.242E-04 0.156 +5 -6.6875457128E+00 3.019E-04 0.149 +6 -6.6875455875E+00 8.665E-05 0.150 +7 -6.6875455891E+00 4.013E-05 0.146 +8 -6.6875455921E+00 2.062E-05 0.146 +9 -6.6875455938E+00 4.605E-06 0.143 +10 -6.6875455927E+00 9.961E-07 0.133 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -165,29 +166,29 @@ Total free energy : -2.6750182371E+01 (Ha) Band structure energy : -3.2501578132E+00 (Ha) Exchange correlation energy : -8.5073898966E+00 (Ha) Self and correction energy : -5.2979625828E+01 (Ha) --Entropy*kb*T : -4.7036800917E-11 (Ha) -Fermi level : 7.8671191965E-02 (Ha) -RMS force : 1.0145874268E-02 (Ha/Bohr) -Maximum force : 1.2896879097E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -4.9942769554E+00 (GPa) -Maximum stress : 2.5866926953E+01 (GPa) -Time for stress calculation : 0.079 (sec) -MD step time : 1.796 (sec) +-Entropy*kb*T : -4.7038765202E-11 (Ha) +Fermi level : 7.8671081224E-02 (Ha) +RMS force : 1.0145874275E-02 (Ha/Bohr) +Maximum force : 1.2896879116E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -4.9942769558E+00 (GPa) +Maximum stress : 2.5866926952E+01 (GPa) +Time for stress calculation : 0.075 (sec) +MD step time : 3.777 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6875865337E+00 1.320E-02 0.203 -2 -6.6874939965E+00 8.620E-03 0.167 -3 -6.6874153178E+00 1.400E-03 0.159 -4 -6.6874132026E+00 4.972E-04 0.156 -5 -6.6874127271E+00 3.039E-04 0.156 -6 -6.6874125990E+00 9.945E-05 0.153 -7 -6.6874125981E+00 4.017E-05 0.151 -8 -6.6874125998E+00 2.125E-05 0.149 -9 -6.6874126010E+00 4.635E-06 0.148 -10 -6.6874126014E+00 9.263E-07 0.168 +1 -6.6875865337E+00 1.320E-02 0.178 +2 -6.6874939965E+00 8.620E-03 0.163 +3 -6.6874153178E+00 1.400E-03 0.155 +4 -6.6874132026E+00 4.972E-04 0.149 +5 -6.6874127271E+00 3.039E-04 0.182 +6 -6.6874125990E+00 9.945E-05 0.159 +7 -6.6874125981E+00 4.017E-05 0.148 +8 -6.6874125998E+00 2.125E-05 0.142 +9 -6.6874126010E+00 4.635E-06 0.143 +10 -6.6874126014E+00 9.263E-07 0.136 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -197,26 +198,26 @@ Total free energy : -2.6749650406E+01 (Ha) Band structure energy : -3.2498183194E+00 (Ha) Exchange correlation energy : -8.5075627169E+00 (Ha) Self and correction energy : -5.2979611748E+01 (Ha) --Entropy*kb*T : -4.6700667823E-11 (Ha) -Fermi level : 7.8194720996E-02 (Ha) -RMS force : 1.6289938709E-02 (Ha/Bohr) -Maximum force : 2.1766940006E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) +-Entropy*kb*T : -4.6702642900E-11 (Ha) +Fermi level : 7.8194607856E-02 (Ha) +RMS force : 1.6289938711E-02 (Ha/Bohr) +Maximum force : 2.1766940009E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) Pressure : -4.8776245761E+00 (GPa) -Maximum stress : 2.4943759393E+01 (GPa) -Time for stress calculation : 0.079 (sec) -MD step time : 1.790 (sec) +Maximum stress : 2.4943759394E+01 (GPa) +Time for stress calculation : 0.075 (sec) +MD step time : 5.112 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6872253354E+00 1.770E-04 0.157 -2 -6.6872272484E+00 9.787E-05 0.143 -3 -6.6872272690E+00 6.979E-05 0.144 -4 -6.6872272790E+00 2.361E-05 0.146 -5 -6.6872272784E+00 6.376E-06 0.143 -6 -6.6872272709E+00 2.139E-06 0.144 -7 -6.6872272732E+00 7.990E-07 0.142 +1 -6.6872253354E+00 1.770E-04 0.158 +2 -6.6872272484E+00 9.787E-05 0.140 +3 -6.6872272690E+00 6.979E-05 0.142 +4 -6.6872272790E+00 2.361E-05 0.143 +5 -6.6872272784E+00 6.376E-06 0.142 +6 -6.6872272709E+00 2.139E-06 0.142 +7 -6.6872272732E+00 7.990E-07 0.143 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -226,26 +227,26 @@ Total free energy : -2.6748909093E+01 (Ha) Band structure energy : -3.2494266915E+00 (Ha) Exchange correlation energy : -8.5077712191E+00 (Ha) Self and correction energy : -5.2979586823E+01 (Ha) --Entropy*kb*T : -4.6713145601E-11 (Ha) -Fermi level : 7.7716899782E-02 (Ha) -RMS force : 2.2286691754E-02 (Ha/Bohr) -Maximum force : 3.0474516325E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -4.7290076876E+00 (GPa) +-Entropy*kb*T : -4.6712197549E-11 (Ha) +Fermi level : 7.7716953193E-02 (Ha) +RMS force : 2.2286691753E-02 (Ha/Bohr) +Maximum force : 3.0474516323E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -4.7290076875E+00 (GPa) Maximum stress : 2.3983332258E+01 (GPa) -Time for stress calculation : 0.079 (sec) -MD step time : 1.196 (sec) +Time for stress calculation : 0.077 (sec) +MD step time : 1.626 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6870008993E+00 2.203E-04 0.155 -2 -6.6870027336E+00 1.295E-04 0.134 -3 -6.6870027842E+00 8.575E-05 0.150 -4 -6.6870027907E+00 1.280E-05 0.148 -5 -6.6870027945E+00 3.206E-06 0.145 -6 -6.6870027959E+00 1.095E-06 0.142 -7 -6.6870027918E+00 5.804E-07 0.141 +1 -6.6870008993E+00 2.203E-04 0.167 +2 -6.6870027336E+00 1.295E-04 0.133 +3 -6.6870027842E+00 8.575E-05 0.138 +4 -6.6870027907E+00 1.280E-05 0.140 +5 -6.6870027945E+00 3.206E-06 0.142 +6 -6.6870027959E+00 1.095E-06 0.141 +7 -6.6870027918E+00 5.804E-07 0.140 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -255,19 +256,19 @@ Total free energy : -2.6748011167E+01 (Ha) Band structure energy : -3.2489394995E+00 (Ha) Exchange correlation energy : -8.5079921186E+00 (Ha) Self and correction energy : -5.2979562203E+01 (Ha) --Entropy*kb*T : -4.6904541730E-11 (Ha) -Fermi level : 7.7262646596E-02 (Ha) -RMS force : 2.7948784689E-02 (Ha/Bohr) -Maximum force : 3.8758615030E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -4.5599552984E+00 (GPa) -Maximum stress : 2.3023431015E+01 (GPa) -Time for stress calculation : 0.079 (sec) -MD step time : 1.188 (sec) +-Entropy*kb*T : -4.6904600499E-11 (Ha) +Fermi level : 7.7262643104E-02 (Ha) +RMS force : 2.7948784688E-02 (Ha/Bohr) +Maximum force : 3.8758615029E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -4.5599552990E+00 (GPa) +Maximum stress : 2.3023431016E+01 (GPa) +Time for stress calculation : 0.072 (sec) +MD step time : 4.958 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.797 sec +Total walltime : 21.957 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd index 8e6b7d31..2b6b1509 100644 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd +++ b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 1.32 +:MDTM: 1.35 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -6.6845061591E+00 @@ -66,7 +67,8 @@ B - B: 7.7822530341E+00 N - N: 7.7822530341E+00 B - N: 2.7415416051E+00 :MDSTEP: 2 -:MDTM: 0.90 +:MDTM: 0.91 +:TWIST: 0 :TEL: 800 :TIO: 781.91143258291 :TEN: -6.6844445065E+00 @@ -106,7 +108,8 @@ B - B: 7.7708823121E+00 N - N: 7.7737536914E+00 B - N: 2.7195826960E+00 :MDSTEP: 3 -:MDTM: 0.90 +:MDTM: 0.91 +:TWIST: 0 :TEL: 800 :TIO: 746.107335235631 :TEN: -6.6843839347E+00 @@ -146,7 +149,8 @@ B - B: 7.7597728558E+00 N - N: 7.7654400145E+00 B - N: 2.6984144874E+00 :MDSTEP: 4 -:MDTM: 0.69 +:MDTM: 0.65 +:TWIST: 0 :TEL: 800 :TIO: 694.944317994813 :TEN: -6.6843302310E+00 @@ -187,6 +191,7 @@ N - N: 7.7574223351E+00 B - N: 2.6784944301E+00 :MDSTEP: 5 :MDTM: 0.65 +:TWIST: 0 :TEL: 800 :TIO: 632.109020787506 :TEN: -6.6842845930E+00 diff --git a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout index 9c9a8be0..dec37f1e 100644 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout +++ b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:28 2023 * +* Start time: Mon Jun 24 19:44:00 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -107,23 +107,24 @@ Pseudocharge radii of atom type 2 : 8.61 8.61 8.62 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 79.62 MB Estimated memory per processor : 1.66 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7147545866E+00 1.820E-01 0.274 -2 -6.6970955458E+00 1.041E-01 0.075 -3 -6.6896189552E+00 5.191E-02 0.079 -4 -6.6874216964E+00 8.404E-03 0.075 -5 -6.6873777380E+00 6.482E-03 0.073 -6 -6.6873539142E+00 1.384E-03 0.071 -7 -6.6873560776E+00 4.723E-04 0.087 -8 -6.6873563030E+00 1.097E-04 0.074 -9 -6.6873563067E+00 2.116E-05 0.068 -10 -6.6873563037E+00 1.255E-05 0.067 -11 -6.6873562994E+00 2.005E-06 0.065 -12 -6.6873562945E+00 1.085E-06 0.066 -13 -6.6873562895E+00 3.415E-07 0.064 +1 -6.7147545866E+00 1.820E-01 0.281 +2 -6.6970955458E+00 1.041E-01 0.074 +3 -6.6896189552E+00 5.191E-02 0.075 +4 -6.6874216964E+00 8.404E-03 0.072 +5 -6.6873777380E+00 6.482E-03 0.072 +6 -6.6873539142E+00 1.384E-03 0.070 +7 -6.6873560776E+00 4.723E-04 0.070 +8 -6.6873563030E+00 1.097E-04 0.069 +9 -6.6873563067E+00 2.116E-05 0.109 +10 -6.6873563037E+00 1.255E-05 0.077 +11 -6.6873562994E+00 2.005E-06 0.064 +12 -6.6873562945E+00 1.085E-06 0.065 +13 -6.6873562895E+00 3.415E-07 0.063 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -137,11 +138,11 @@ Self and correction energy : -5.2983262777E+01 (Ha) Fermi level : 8.2145027889E-02 (Ha) RMS force : 4.2558704738E-03 (Ha/Bohr) Maximum force : 4.3155569217E-03 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +Time for force calculation : 0.042 (sec) Pressure : -3.8182643821E+00 (GPa) Maximum stress : 2.1055413565E+01 (GPa) -Time for stress calculation : 0.084 (sec) -MD step time : 1.320 (sec) +Time for stress calculation : 0.081 (sec) +MD step time : 1.355 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== @@ -153,7 +154,7 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 5 -6.6872303124E+00 3.040E-04 0.074 6 -6.6872301929E+00 9.704E-05 0.072 7 -6.6872301834E+00 3.710E-05 0.069 -8 -6.6872301931E+00 1.392E-05 0.069 +8 -6.6872301931E+00 1.392E-05 0.070 9 -6.6872301934E+00 4.651E-06 0.069 10 -6.6872301934E+00 9.069E-07 0.065 Total number of SCF: 10 @@ -169,17 +170,17 @@ Self and correction energy : -5.2982645713E+01 (Ha) Fermi level : 8.1630811802E-02 (Ha) RMS force : 1.0183134783E-02 (Ha/Bohr) Maximum force : 1.2877614680E-02 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +Time for force calculation : 0.046 (sec) Pressure : -3.7711318853E+00 (GPa) Maximum stress : 2.0341521933E+01 (GPa) -Time for stress calculation : 0.084 (sec) -MD step time : 0.901 (sec) +Time for stress calculation : 0.082 (sec) +MD step time : 0.912 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6872175054E+00 1.321E-02 0.086 -2 -6.6871237061E+00 8.627E-03 0.079 +1 -6.6872175054E+00 1.321E-02 0.087 +2 -6.6871237061E+00 8.627E-03 0.078 3 -6.6870448353E+00 1.403E-03 0.075 4 -6.6870425382E+00 4.378E-04 0.074 5 -6.6870421875E+00 3.067E-04 0.074 @@ -187,7 +188,7 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 7 -6.6870420570E+00 3.704E-05 0.070 8 -6.6870420623E+00 1.309E-05 0.069 9 -6.6870420629E+00 4.620E-06 0.068 -10 -6.6870420637E+00 9.490E-07 0.067 +10 -6.6870420637E+00 9.490E-07 0.066 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -201,21 +202,21 @@ Self and correction energy : -5.2981885419E+01 (Ha) Fermi level : 8.1118783691E-02 (Ha) RMS force : 1.6278618485E-02 (Ha/Bohr) Maximum force : 2.1667661208E-02 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +Time for force calculation : 0.046 (sec) Pressure : -3.6871547880E+00 (GPa) Maximum stress : 1.9569313313E+01 (GPa) -Time for stress calculation : 0.084 (sec) -MD step time : 0.899 (sec) +Time for stress calculation : 0.081 (sec) +MD step time : 0.915 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6868051354E+00 1.544E-04 0.077 -2 -6.6868060652E+00 9.391E-05 0.114 -3 -6.6868060743E+00 5.905E-05 0.069 -4 -6.6868060852E+00 1.218E-05 0.069 -5 -6.6868060833E+00 4.191E-06 0.068 -6 -6.6868060822E+00 1.687E-06 0.068 +1 -6.6868051354E+00 1.544E-04 0.078 +2 -6.6868060652E+00 9.391E-05 0.065 +3 -6.6868060743E+00 5.905E-05 0.068 +4 -6.6868060852E+00 1.218E-05 0.067 +5 -6.6868060833E+00 4.191E-06 0.067 +6 -6.6868060822E+00 1.687E-06 0.067 7 -6.6868060834E+00 4.997E-07 0.065 Total number of SCF: 7 ==================================================================== @@ -230,21 +231,21 @@ Self and correction energy : -5.2981143089E+01 (Ha) Fermi level : 8.0640279374E-02 (Ha) RMS force : 2.2224638873E-02 (Ha/Bohr) Maximum force : 3.0293240587E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) +Time for force calculation : 0.046 (sec) Pressure : -3.5693717077E+00 (GPa) Maximum stress : 1.8749021852E+01 (GPa) -Time for stress calculation : 0.084 (sec) -MD step time : 0.689 (sec) +Time for stress calculation : 0.083 (sec) +MD step time : 0.654 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6865356229E+00 2.016E-04 0.076 +1 -6.6865356229E+00 2.016E-04 0.077 2 -6.6865365368E+00 1.285E-04 0.067 3 -6.6865365768E+00 7.083E-05 0.069 -4 -6.6865365934E+00 5.490E-06 0.067 -5 -6.6865365886E+00 3.217E-06 0.070 -6 -6.6865365880E+00 1.367E-06 0.068 +4 -6.6865365934E+00 5.490E-06 0.068 +5 -6.6865365886E+00 3.217E-06 0.068 +6 -6.6865365880E+00 1.367E-06 0.067 7 -6.6865365845E+00 9.272E-07 0.066 Total number of SCF: 7 ==================================================================== @@ -259,15 +260,15 @@ Self and correction energy : -5.2980544352E+01 (Ha) Fermi level : 8.0157680364E-02 (Ha) RMS force : 2.7841312067E-02 (Ha/Bohr) Maximum force : 3.8505365268E-02 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +Time for force calculation : 0.046 (sec) Pressure : -3.4256743124E+00 (GPa) Maximum stress : 1.7903159374E+01 (GPa) -Time for stress calculation : 0.084 (sec) -MD step time : 0.648 (sec) +Time for stress calculation : 0.082 (sec) +MD step time : 0.658 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.557 sec +Total walltime : 4.783 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.refout b/tests/BaTiO3/high_accuracy/BaTiO3.refout index f553bb3b..6b5862c3 100644 --- a/tests/BaTiO3/high_accuracy/BaTiO3.refout +++ b/tests/BaTiO3/high_accuracy/BaTiO3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:41:42 2023 * +* Start time: Mon Jun 24 19:57:43 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,27 +97,28 @@ Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 829.83 MB Estimated memory per processor : 8.64 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7282675025E+01 1.397E-01 1.206 -2 -2.7296268444E+01 7.031E-02 0.377 -3 -2.7297199682E+01 5.566E-02 0.389 -4 -2.7298439085E+01 3.742E-02 0.383 -5 -2.7297127383E+01 1.944E-02 0.371 -6 -2.7296799618E+01 7.308E-03 0.396 -7 -2.7296845211E+01 4.998E-03 0.386 -8 -2.7296831906E+01 2.661E-03 0.354 -9 -2.7296825284E+01 5.669E-04 0.350 -10 -2.7296825829E+01 3.068E-04 0.341 -11 -2.7296825798E+01 9.738E-05 0.341 -12 -2.7296825813E+01 4.500E-05 0.336 -13 -2.7296825810E+01 1.292E-05 0.334 -14 -2.7296825818E+01 4.389E-06 0.338 -15 -2.7296825822E+01 2.523E-06 0.324 -16 -2.7296825834E+01 1.069E-06 0.320 -17 -2.7296825829E+01 3.226E-07 0.325 +1 -2.7282675025E+01 1.397E-01 1.482 +2 -2.7296268444E+01 7.031E-02 0.441 +3 -2.7297199682E+01 5.566E-02 0.445 +4 -2.7298439085E+01 3.742E-02 0.421 +5 -2.7297127383E+01 1.944E-02 0.415 +6 -2.7296799618E+01 7.308E-03 0.407 +7 -2.7296845211E+01 4.998E-03 0.405 +8 -2.7296831906E+01 2.661E-03 0.397 +9 -2.7296825284E+01 5.669E-04 0.398 +10 -2.7296825829E+01 3.068E-04 0.386 +11 -2.7296825798E+01 9.738E-05 0.386 +12 -2.7296825813E+01 4.500E-05 0.380 +13 -2.7296825810E+01 1.292E-05 0.378 +14 -2.7296825818E+01 4.389E-06 0.371 +15 -2.7296825822E+01 2.523E-06 0.374 +16 -2.7296825834E+01 1.069E-06 0.366 +17 -2.7296825829E+01 3.226E-07 0.359 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -127,18 +128,18 @@ Total free energy : -1.3648412914E+02 (Ha) Band structure energy : -1.0737633312E+01 (Ha) Exchange correlation energy : -2.8057158571E+01 (Ha) Self and correction energy : -1.8459037661E+02 (Ha) --Entropy*kb*T : -2.2406025348E-12 (Ha) +-Entropy*kb*T : -2.2406025291E-12 (Ha) Fermi level : 2.9904970248E-01 (Ha) -RMS force : 1.1791566312E-01 (Ha/Bohr) -Maximum force : 2.6152006081E-01 (Ha/Bohr) +RMS force : 1.1791566311E-01 (Ha/Bohr) +Maximum force : 2.6152006082E-01 (Ha/Bohr) Time for force calculation : 0.075 (sec) Pressure : 4.1109143202E+01 (GPa) Maximum stress : 4.9224250186E+01 (GPa) -Time for stress calculation : 0.118 (sec) +Time for stress calculation : 0.122 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 7.970 sec +Total walltime : 8.428 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.refstatic b/tests/BaTiO3/high_accuracy/BaTiO3.refstatic index 93526b62..8b5a0c0f 100644 --- a/tests/BaTiO3/high_accuracy/BaTiO3.refstatic +++ b/tests/BaTiO3/high_accuracy/BaTiO3.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.364841291442066E+02 +Total free energy (Ha): -1.364841291442063E+02 Atomic forces (Ha/Bohr): - -3.2939114368E-03 2.8469717432E-03 -2.5156580968E-02 - 8.7131963356E-02 1.7817992392E-01 -1.7044846106E-01 - 9.5874919393E-03 -6.7079912919E-02 7.9761373918E-02 - -2.6907359002E-02 -8.2431242395E-02 5.9264414970E-02 - -6.6518184856E-02 -3.1515740351E-02 5.6579253144E-02 + -3.2939114267E-03 2.8469717490E-03 -2.5156580943E-02 + 8.7131963338E-02 1.7817992391E-01 -1.7044846110E-01 + 9.5874919359E-03 -6.7079912915E-02 7.9761373913E-02 + -2.6907358985E-02 -8.2431242393E-02 5.9264414961E-02 + -6.6518184862E-02 -3.1515740355E-02 5.6579253168E-02 Stress (GPa): - -3.5876432656E+01 5.6069727292E+00 -3.1118978141E+00 - 5.6069727292E+00 -3.8226746763E+01 2.0183760718E+00 - -3.1118978141E+00 2.0183760718E+00 -4.9224250186E+01 + -3.5876432656E+01 5.6069727297E+00 -3.1118978139E+00 + 5.6069727297E+00 -3.8226746762E+01 2.0183760723E+00 + -3.1118978139E+00 2.0183760723E+00 -4.9224250186E+01 diff --git a/tests/BaTiO3/standard/BaTiO3.refout b/tests/BaTiO3/standard/BaTiO3.refout index 60e8f686..2af6af6c 100644 --- a/tests/BaTiO3/standard/BaTiO3.refout +++ b/tests/BaTiO3/standard/BaTiO3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:50:34 2023 * +* Start time: Mon Jun 24 19:42:17 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,25 +97,26 @@ Pseudocharge radii of atom type 3 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 107.95 MB Estimated memory per processor : 2.25 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7350924287E+01 1.575E-01 0.497 -2 -2.7301366798E+01 5.562E-02 0.062 -3 -2.7297702796E+01 3.996E-02 0.063 +1 -2.7350924287E+01 1.575E-01 0.285 +2 -2.7301366798E+01 5.562E-02 0.066 +3 -2.7297702796E+01 3.996E-02 0.067 4 -2.7298615975E+01 3.561E-02 0.066 -5 -2.7296808015E+01 8.264E-03 0.064 -6 -2.7296832505E+01 3.497E-03 0.061 -7 -2.7296846116E+01 1.729E-03 0.060 -8 -2.7296845920E+01 5.577E-04 0.060 -9 -2.7296846555E+01 3.037E-04 0.058 -10 -2.7296846602E+01 2.151E-04 0.058 -11 -2.7296846546E+01 3.322E-05 0.057 -12 -2.7296846556E+01 1.923E-05 0.056 -13 -2.7296846562E+01 4.680E-06 0.056 -14 -2.7296846564E+01 1.634E-06 0.055 -15 -2.7296846553E+01 7.278E-07 0.055 +5 -2.7296808015E+01 8.264E-03 0.065 +6 -2.7296832505E+01 3.497E-03 0.065 +7 -2.7296846116E+01 1.729E-03 0.063 +8 -2.7296845920E+01 5.577E-04 0.063 +9 -2.7296846555E+01 3.037E-04 0.062 +10 -2.7296846602E+01 2.151E-04 0.061 +11 -2.7296846546E+01 3.322E-05 0.060 +12 -2.7296846556E+01 1.923E-05 0.060 +13 -2.7296846562E+01 4.680E-06 0.060 +14 -2.7296846564E+01 1.634E-06 0.058 +15 -2.7296846553E+01 7.278E-07 0.059 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -125,18 +126,18 @@ Total free energy : -1.3648423277E+02 (Ha) Band structure energy : -1.0737469856E+01 (Ha) Exchange correlation energy : -2.8057198289E+01 (Ha) Self and correction energy : -1.8458970500E+02 (Ha) --Entropy*kb*T : -2.2710282283E-12 (Ha) +-Entropy*kb*T : -2.2710282258E-12 (Ha) Fermi level : 2.9906625648E-01 (Ha) RMS force : 1.1793388035E-01 (Ha/Bohr) Maximum force : 2.6156188718E-01 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.038 (sec) Pressure : 4.1178123800E+01 (GPa) -Maximum stress : 4.9279489956E+01 (GPa) -Time for stress calculation : 0.063 (sec) +Maximum stress : 4.9279489957E+01 (GPa) +Time for stress calculation : 0.064 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.574 sec +Total walltime : 1.549 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3/standard/BaTiO3.refstatic b/tests/BaTiO3/standard/BaTiO3.refstatic index a7617885..f21d0cef 100644 --- a/tests/BaTiO3/standard/BaTiO3.refstatic +++ b/tests/BaTiO3/standard/BaTiO3.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.364842327650811E+02 +Total free energy (Ha): -1.364842327650808E+02 Atomic forces (Ha/Bohr): - -3.3004561365E-03 2.8681896092E-03 -2.5133832645E-02 - 8.7101726808E-02 1.7812498081E-01 -1.7058546604E-01 - 9.6092001894E-03 -6.7044236271E-02 7.9820362265E-02 - -2.6877415782E-02 -8.2450387270E-02 5.9297936024E-02 - -6.6533055079E-02 -3.1498546878E-02 5.6601000392E-02 + -3.3004561346E-03 2.8681896103E-03 -2.5133832647E-02 + 8.7101726807E-02 1.7812498081E-01 -1.7058546604E-01 + 9.6092001901E-03 -6.7044236271E-02 7.9820362265E-02 + -2.6877415782E-02 -8.2450387271E-02 5.9297936024E-02 + -6.6533055081E-02 -3.1498546878E-02 5.6601000393E-02 Stress (GPa): - -3.5951207343E+01 5.6048209191E+00 -3.1112421792E+00 - 5.6048209191E+00 -3.8303674100E+01 2.0206738386E+00 - -3.1112421792E+00 2.0206738386E+00 -4.9279489956E+01 + -3.5951207344E+01 5.6048209190E+00 -3.1112421791E+00 + 5.6048209190E+00 -3.8303674101E+01 2.0206738387E+00 + -3.1112421791E+00 2.0206738387E+00 -4.9279489957E+01 diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout index 2432074f..57d75314 100644 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout +++ b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:10:55 2023 * +* Start time: Mon Jun 24 20:10:52 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,25 +98,26 @@ Pseudocharge radii of atom type 3 : 6.61 6.61 6.61 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 6.30 MB Estimated memory per processor : 67.22 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7452077148E+01 1.885E-01 0.039 -2 -2.7388332328E+01 6.303E-02 0.007 +1 -2.7452077148E+01 1.885E-01 0.047 +2 -2.7388332328E+01 6.303E-02 0.008 3 -2.7385089954E+01 4.565E-02 0.008 -4 -2.7386859741E+01 4.104E-02 0.007 +4 -2.7386859741E+01 4.104E-02 0.006 5 -2.7384719247E+01 1.421E-02 0.006 -6 -2.7384556368E+01 2.614E-03 0.007 +6 -2.7384556368E+01 2.614E-03 0.006 7 -2.7384564204E+01 2.671E-03 0.006 -8 -2.7384559016E+01 8.243E-04 0.024 +8 -2.7384559016E+01 8.243E-04 0.006 9 -2.7384559469E+01 7.190E-04 0.006 -10 -2.7384559011E+01 7.196E-05 0.006 +10 -2.7384559011E+01 7.196E-05 0.016 11 -2.7384559004E+01 3.652E-05 0.006 12 -2.7384559011E+01 1.331E-05 0.006 13 -2.7384559009E+01 5.272E-06 0.006 14 -2.7384559011E+01 1.758E-06 0.005 -15 -2.7384559016E+01 1.112E-06 0.006 +15 -2.7384559016E+01 1.112E-06 0.005 16 -2.7384559013E+01 2.602E-07 0.005 Total number of SCF: 16 ==================================================================== @@ -131,11 +132,11 @@ Self and correction energy : -1.8449032610E+02 (Ha) Fermi level : 3.1446488165E-01 (Ha) RMS force : 2.6722247135E-01 (Ha/Bohr) Maximum force : 4.7973508199E-01 (Ha/Bohr) -Time for force calculation : 0.019 (sec) +Time for force calculation : 0.018 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.252 sec +Total walltime : 0.368 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic index 85fe54db..6c5c2097 100644 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic +++ b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic @@ -9,10 +9,10 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.369227950641056E+02 +Total free energy (Ha): -1.369227950641058E+02 Atomic forces (Ha/Bohr): - 6.6359121595E-05 -1.9068310927E-02 -1.1086032284E-01 + 6.6359121632E-05 -1.9068310927E-02 -1.1086032284E-01 6.9688243455E-02 1.6092562227E-01 -2.0216340645E-01 - -1.1697218238E-02 4.8389612623E-02 -2.2358123032E-01 + -1.1697218237E-02 4.8389612623E-02 -2.2358123032E-01 -9.0946800836E-02 -3.3044902010E-01 3.3567524994E-01 3.2889416497E-02 1.4020209614E-01 2.0092970967E-01 diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.refout b/tests/BaTiO3_quick/standard/BaTiO3_quick.refout index ae66cec5..4f0dc30e 100644 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.refout +++ b/tests/BaTiO3_quick/standard/BaTiO3_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:26 2023 * +* Start time: Mon Jun 24 19:45:37 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,23 +98,24 @@ Pseudocharge radii of atom type 3 : 6.61 6.61 6.61 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 6.30 MB Estimated memory per processor : 134.43 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7452077148E+01 1.885E-01 0.033 +1 -2.7452077148E+01 1.885E-01 0.036 2 -2.7388332328E+01 6.303E-02 0.007 -3 -2.7385089954E+01 4.565E-02 0.008 +3 -2.7385089954E+01 4.565E-02 0.007 4 -2.7386859741E+01 4.104E-02 0.007 5 -2.7384719247E+01 1.421E-02 0.006 -6 -2.7384556368E+01 2.614E-03 0.007 +6 -2.7384556368E+01 2.614E-03 0.006 7 -2.7384564204E+01 2.671E-03 0.006 -8 -2.7384559016E+01 8.243E-04 0.007 +8 -2.7384559016E+01 8.243E-04 0.006 9 -2.7384559469E+01 7.190E-04 0.006 10 -2.7384559011E+01 7.196E-05 0.006 11 -2.7384559004E+01 3.652E-05 0.006 12 -2.7384559011E+01 1.331E-05 0.006 -13 -2.7384559009E+01 5.272E-06 0.005 +13 -2.7384559009E+01 5.272E-06 0.006 14 -2.7384559011E+01 1.758E-06 0.005 15 -2.7384559016E+01 1.112E-06 0.005 16 -2.7384559013E+01 2.602E-07 0.005 @@ -127,15 +128,15 @@ Total free energy : -1.3692279506E+02 (Ha) Band structure energy : -1.0613764677E+01 (Ha) Exchange correlation energy : -2.8295344017E+01 (Ha) Self and correction energy : -1.8449032610E+02 (Ha) --Entropy*kb*T : -6.9014292002E-08 (Ha) +-Entropy*kb*T : -6.9014292000E-08 (Ha) Fermi level : 3.1446488165E-01 (Ha) RMS force : 2.6722247135E-01 (Ha/Bohr) Maximum force : 4.7973508199E-01 (Ha/Bohr) -Time for force calculation : 0.020 (sec) +Time for force calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.196 sec +Total walltime : 0.218 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic b/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic index cbc12bf4..b2d1ba3f 100644 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic +++ b/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic @@ -11,7 +11,7 @@ Fractional coordinates of O: 0.4720456043 0.4781589886 0.0261939929 Total free energy (Ha): -1.369227950641058E+02 Atomic forces (Ha/Bohr): - 6.6359121609E-05 -1.9068310927E-02 -1.1086032284E-01 + 6.6359121541E-05 -1.9068310927E-02 -1.1086032284E-01 6.9688243455E-02 1.6092562227E-01 -2.0216340645E-01 -1.1697218237E-02 4.8389612623E-02 -2.2358123032E-01 -9.0946800836E-02 -3.3044902010E-01 3.3567524994E-01 diff --git a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout index c9b2f353..76d245ea 100644 --- a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout +++ b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:52:34 2023 * +* Start time: Mon Jun 24 19:57:47 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,26 +97,27 @@ Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 829.83 MB Estimated memory per processor : 8.64 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6340384047E+01 1.577E-01 1.248 -2 -2.6334798974E+01 8.360E-02 0.707 -3 -2.6342253435E+01 6.066E-02 0.734 -4 -2.6356256650E+01 3.718E-02 0.704 -5 -2.6347134056E+01 1.649E-02 0.700 -6 -2.6350514901E+01 9.242E-03 0.719 -7 -2.6350508580E+01 3.975E-03 0.685 -8 -2.6351180845E+01 1.139E-03 0.682 -9 -2.6350777610E+01 5.056E-04 0.685 -10 -2.6350886599E+01 2.416E-04 0.701 -11 -2.6350899186E+01 9.795E-05 0.675 -12 -2.6350914750E+01 2.355E-05 0.662 -13 -2.6350909753E+01 1.229E-05 0.663 -14 -2.6350911108E+01 2.989E-06 0.654 -15 -2.6350910658E+01 1.837E-06 0.674 -16 -2.6350910837E+01 7.498E-07 0.652 +1 -2.6340384047E+01 1.577E-01 1.223 +2 -2.6334798974E+01 8.360E-02 0.729 +3 -2.6342253435E+01 6.066E-02 0.718 +4 -2.6356256650E+01 3.718E-02 0.748 +5 -2.6347134056E+01 1.649E-02 0.740 +6 -2.6350514901E+01 9.242E-03 0.735 +7 -2.6350508580E+01 3.975E-03 0.751 +8 -2.6351180845E+01 1.139E-03 0.692 +9 -2.6350777610E+01 5.056E-04 0.712 +10 -2.6350886599E+01 2.416E-04 0.680 +11 -2.6350899186E+01 9.795E-05 0.690 +12 -2.6350914750E+01 2.355E-05 0.694 +13 -2.6350909753E+01 1.229E-05 0.681 +14 -2.6350911108E+01 2.989E-06 0.693 +15 -2.6350910658E+01 1.837E-06 0.669 +16 -2.6350910837E+01 7.498E-07 0.678 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -126,18 +127,18 @@ Total free energy : -1.3175455419E+02 (Ha) Band structure energy : -1.2173127943E+01 (Ha) Exchange correlation energy : -2.1944195472E+01 (Ha) Self and correction energy : -2.0603305388E+02 (Ha) --Entropy*kb*T : -2.2432033945E-12 (Ha) -Fermi level : 2.9896761880E-01 (Ha) -RMS force : 1.1785983200E-01 (Ha/Bohr) -Maximum force : 2.6213598983E-01 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 3.6761226440E+01 (GPa) -Maximum stress : 4.4814571453E+01 (GPa) -Time for stress calculation : 0.077 (sec) +-Entropy*kb*T : -2.2432033597E-12 (Ha) +Fermi level : 2.9896761879E-01 (Ha) +RMS force : 1.1785983203E-01 (Ha/Bohr) +Maximum force : 2.6213598989E-01 (Ha/Bohr) +Time for force calculation : 0.027 (sec) +Pressure : 3.6761226442E+01 (GPa) +Maximum stress : 4.4814571455E+01 (GPa) +Time for stress calculation : 0.083 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.225 sec +Total walltime : 12.296 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic index 7038bbbb..a6f1042e 100644 --- a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic +++ b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.317545541857731E+02 +Total free energy (Ha): -1.317545541857728E+02 Atomic forces (Ha/Bohr): - -4.2227518704E-03 3.9939526022E-03 -2.5049433491E-02 - 8.9648909885E-02 1.7731268743E-01 -1.7099286827E-01 - 6.5313632757E-03 -6.9649007787E-02 7.7364112306E-02 - -2.6430245367E-02 -8.0430892486E-02 5.9263832329E-02 - -6.5527275923E-02 -3.1226739759E-02 5.9414357122E-02 + -4.2227518659E-03 3.9939526169E-03 -2.5049433491E-02 + 8.9648909896E-02 1.7731268746E-01 -1.7099286832E-01 + 6.5313632899E-03 -6.9649007799E-02 7.7364112342E-02 + -2.6430245398E-02 -8.0430892502E-02 5.9263832359E-02 + -6.5527275922E-02 -3.1226739774E-02 5.9414357111E-02 Stress (GPa): - -3.1433925619E+01 5.4576677824E+00 -2.8831439546E+00 - 5.4576677824E+00 -3.4035182248E+01 2.2753445720E+00 - -2.8831439546E+00 2.2753445720E+00 -4.4814571453E+01 + -3.1433925621E+01 5.4576677812E+00 -2.8831439548E+00 + 5.4576677812E+00 -3.4035182249E+01 2.2753445725E+00 + -2.8831439548E+00 2.2753445725E+00 -4.4814571455E+01 diff --git a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout index f0b23b55..e628b70e 100644 --- a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout +++ b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:54 2023 * +* Start time: Mon Jun 24 19:42:22 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,26 +97,27 @@ Pseudocharge radii of atom type 3 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 241.19 MB Estimated memory per processor : 5.02 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6384476763E+01 1.670E-01 0.555 -2 -2.6341004445E+01 7.562E-02 0.321 -3 -2.6344381493E+01 5.215E-02 0.367 -4 -2.6355415570E+01 3.761E-02 0.323 -5 -2.6346420124E+01 1.270E-02 0.345 -6 -2.6351123450E+01 5.597E-03 0.321 -7 -2.6350904360E+01 2.490E-03 0.315 -8 -2.6350833936E+01 1.127E-03 0.314 -9 -2.6350835325E+01 6.657E-04 0.312 -10 -2.6350939864E+01 1.421E-04 0.310 -11 -2.6350912389E+01 6.730E-05 0.309 -12 -2.6350918038E+01 1.805E-05 0.307 -13 -2.6350912943E+01 5.219E-06 0.303 -14 -2.6350914348E+01 2.272E-06 0.304 -15 -2.6350914010E+01 1.246E-06 0.300 -16 -2.6350913930E+01 7.867E-07 0.301 +1 -2.6384476763E+01 1.670E-01 0.605 +2 -2.6341004445E+01 7.562E-02 0.334 +3 -2.6344381493E+01 5.215E-02 0.338 +4 -2.6355415570E+01 3.761E-02 0.336 +5 -2.6346420124E+01 1.270E-02 0.328 +6 -2.6351123450E+01 5.597E-03 0.330 +7 -2.6350904360E+01 2.490E-03 0.328 +8 -2.6350833936E+01 1.127E-03 0.327 +9 -2.6350835325E+01 6.657E-04 0.323 +10 -2.6350939864E+01 1.421E-04 0.322 +11 -2.6350912389E+01 6.730E-05 0.317 +12 -2.6350918038E+01 1.805E-05 0.320 +13 -2.6350912943E+01 5.219E-06 0.315 +14 -2.6350914348E+01 2.272E-06 0.313 +15 -2.6350914010E+01 1.246E-06 0.311 +16 -2.6350913930E+01 7.867E-07 0.315 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -126,18 +127,18 @@ Total free energy : -1.3175456965E+02 (Ha) Band structure energy : -1.2173164497E+01 (Ha) Exchange correlation energy : -2.1944186726E+01 (Ha) Self and correction energy : -2.0603306044E+02 (Ha) --Entropy*kb*T : -2.3660527477E-12 (Ha) +-Entropy*kb*T : -2.3660527505E-12 (Ha) Fermi level : 2.9901417783E-01 (Ha) RMS force : 1.1818838278E-01 (Ha/Bohr) Maximum force : 2.6278014610E-01 (Ha/Bohr) -Time for force calculation : 0.016 (sec) +Time for force calculation : 0.018 (sec) Pressure : 3.6741084096E+01 (GPa) Maximum stress : 4.4797190225E+01 (GPa) -Time for stress calculation : 0.052 (sec) +Time for stress calculation : 0.057 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.563 sec +Total walltime : 5.766 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic index 06a6bccc..46b64960 100644 --- a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic +++ b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic @@ -11,11 +11,11 @@ Fractional coordinates of O: 0.4720456043 0.4781589886 0.0261939929 Total free energy (Ha): -1.317545696510026E+02 Atomic forces (Ha/Bohr): - -3.8502662721E-03 4.4370941098E-03 -2.5260568225E-02 - 9.0155884885E-02 1.7787542678E-01 -1.7113051788E-01 - 5.9526518475E-03 -6.9566566213E-02 7.8901799145E-02 - -2.7214947427E-02 -8.0964687539E-02 5.9198746889E-02 - -6.5043323033E-02 -3.1781267140E-02 5.8290540074E-02 + -3.8502662715E-03 4.4370941100E-03 -2.5260568226E-02 + 9.0155884886E-02 1.7787542678E-01 -1.7113051788E-01 + 5.9526518481E-03 -6.9566566214E-02 7.8901799146E-02 + -2.7214947429E-02 -8.0964687539E-02 5.9198746889E-02 + -6.5043323034E-02 -3.1781267140E-02 5.8290540075E-02 Stress (GPa): -3.1412488392E+01 5.4458575681E+00 -2.8667284853E+00 5.4458575681E+00 -3.4013573672E+01 2.2927776882E+00 diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout index 1e07ef7b..95c4c585 100644 --- a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:52:19 2023 * +* Start time: Mon Jun 24 19:57:33 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,26 +97,27 @@ Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 829.83 MB Estimated memory per processor : 8.64 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6340384047E+01 1.577E-01 1.198 -2 -2.6350566897E+01 8.352E-02 0.741 -3 -2.6357570205E+01 6.155E-02 0.702 -4 -2.6370962952E+01 3.754E-02 0.710 -5 -2.6362003687E+01 1.698E-02 0.697 -6 -2.6365214927E+01 9.532E-03 0.698 -7 -2.6365236067E+01 3.982E-03 0.707 -8 -2.6365865736E+01 1.148E-03 0.683 -9 -2.6365472285E+01 5.108E-04 0.727 -10 -2.6365582607E+01 2.514E-04 0.695 -11 -2.6365592318E+01 1.024E-04 0.675 -12 -2.6365607321E+01 2.313E-05 0.933 -13 -2.6365603349E+01 1.226E-05 0.663 -14 -2.6365604776E+01 2.884E-06 0.655 -15 -2.6365604264E+01 1.773E-06 0.656 -16 -2.6365604408E+01 7.419E-07 0.650 +1 -2.6340384047E+01 1.577E-01 1.228 +2 -2.6350566897E+01 8.352E-02 0.723 +3 -2.6357570205E+01 6.155E-02 0.720 +4 -2.6370962952E+01 3.754E-02 0.721 +5 -2.6362003687E+01 1.698E-02 0.713 +6 -2.6365214927E+01 9.532E-03 0.715 +7 -2.6365236067E+01 3.982E-03 0.703 +8 -2.6365865736E+01 1.148E-03 0.729 +9 -2.6365472285E+01 5.108E-04 0.694 +10 -2.6365582607E+01 2.514E-04 0.744 +11 -2.6365592318E+01 1.024E-04 0.685 +12 -2.6365607321E+01 2.313E-05 0.694 +13 -2.6365603349E+01 1.226E-05 0.687 +14 -2.6365604776E+01 2.884E-06 0.668 +15 -2.6365604264E+01 1.773E-06 0.716 +16 -2.6365604408E+01 7.419E-07 0.664 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -126,18 +127,18 @@ Total free energy : -1.3182802204E+02 (Ha) Band structure energy : -1.2228748505E+01 (Ha) Exchange correlation energy : -2.2017800250E+01 (Ha) Self and correction energy : -2.0603305388E+02 (Ha) --Entropy*kb*T : -2.2430177779E-12 (Ha) +-Entropy*kb*T : -2.2430177707E-12 (Ha) Fermi level : 2.9606275348E-01 (Ha) RMS force : 1.1819031720E-01 (Ha/Bohr) -Maximum force : 2.6305215117E-01 (Ha/Bohr) -Time for force calculation : 0.054 (sec) -Pressure : 3.6077940487E+01 (GPa) -Maximum stress : 4.4115762592E+01 (GPa) -Time for stress calculation : 0.078 (sec) +Maximum force : 2.6305215119E-01 (Ha/Bohr) +Time for force calculation : 0.027 (sec) +Pressure : 3.6077940488E+01 (GPa) +Maximum stress : 4.4115762593E+01 (GPa) +Time for stress calculation : 0.080 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.309 sec +Total walltime : 12.272 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic index 99806b9c..1948b280 100644 --- a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.318280220380127E+02 +Total free energy (Ha): -1.318280220380143E+02 Atomic forces (Ha/Bohr): - -4.1406035585E-03 3.9694714857E-03 -2.5099039819E-02 - 9.0262541744E-02 1.7782262021E-01 -1.7154656375E-01 - 6.4415290722E-03 -7.0363709817E-02 7.7234134799E-02 - -2.7158778610E-02 -8.0037562746E-02 5.9125636788E-02 - -6.5404688648E-02 -3.1390819138E-02 6.0285831986E-02 + -4.1406035593E-03 3.9694714862E-03 -2.5099039816E-02 + 9.0262541748E-02 1.7782262022E-01 -1.7154656377E-01 + 6.4415290717E-03 -7.0363709821E-02 7.7234134801E-02 + -2.7158778613E-02 -8.0037562747E-02 5.9125636790E-02 + -6.5404688648E-02 -3.1390819139E-02 6.0285831990E-02 Stress (GPa): - -3.0777454481E+01 5.4689009967E+00 -2.8734750249E+00 - 5.4689009967E+00 -3.3340604388E+01 2.2910319994E+00 - -2.8734750249E+00 2.2910319994E+00 -4.4115762592E+01 + -3.0777454482E+01 5.4689009966E+00 -2.8734750249E+00 + 5.4689009966E+00 -3.3340604388E+01 2.2910319996E+00 + -2.8734750249E+00 2.2910319996E+00 -4.4115762593E+01 diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout index b070baa7..2a3d5288 100644 --- a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:45 2023 * +* Start time: Mon Jun 24 19:42:12 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,26 +97,27 @@ Pseudocharge radii of atom type 3 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 241.19 MB Estimated memory per processor : 5.02 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6384476763E+01 1.670E-01 0.546 -2 -2.6356757594E+01 7.545E-02 0.323 -3 -2.6359639433E+01 5.234E-02 0.323 -4 -2.6370133855E+01 3.810E-02 0.323 -5 -2.6361232004E+01 1.290E-02 0.317 -6 -2.6365846546E+01 5.607E-03 0.317 -7 -2.6365599831E+01 2.552E-03 0.313 -8 -2.6365530055E+01 1.179E-03 0.311 -9 -2.6365537598E+01 6.281E-04 0.309 -10 -2.6365628584E+01 1.409E-04 0.308 -11 -2.6365606185E+01 5.994E-05 0.305 -12 -2.6365610294E+01 1.778E-05 0.305 -13 -2.6365606009E+01 4.401E-06 0.302 -14 -2.6365607409E+01 2.141E-06 0.300 -15 -2.6365607082E+01 1.137E-06 0.297 -16 -2.6365607008E+01 7.162E-07 0.298 +1 -2.6384476763E+01 1.670E-01 0.698 +2 -2.6356757594E+01 7.545E-02 0.335 +3 -2.6359639433E+01 5.234E-02 0.329 +4 -2.6370133855E+01 3.810E-02 0.337 +5 -2.6361232004E+01 1.290E-02 0.330 +6 -2.6365846546E+01 5.607E-03 0.367 +7 -2.6365599831E+01 2.552E-03 0.330 +8 -2.6365530055E+01 1.179E-03 0.326 +9 -2.6365537598E+01 6.281E-04 0.324 +10 -2.6365628584E+01 1.409E-04 0.323 +11 -2.6365606185E+01 5.994E-05 0.320 +12 -2.6365610294E+01 1.778E-05 0.320 +13 -2.6365606009E+01 4.401E-06 0.316 +14 -2.6365607409E+01 2.141E-06 0.316 +15 -2.6365607082E+01 1.137E-06 0.315 +16 -2.6365607008E+01 7.162E-07 0.315 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -126,18 +127,18 @@ Total free energy : -1.3182803504E+02 (Ha) Band structure energy : -1.2228823824E+01 (Ha) Exchange correlation energy : -2.2017805787E+01 (Ha) Self and correction energy : -2.0603306044E+02 (Ha) --Entropy*kb*T : -2.3658830234E-12 (Ha) -Fermi level : 2.9611495835E-01 (Ha) +-Entropy*kb*T : -2.3658830201E-12 (Ha) +Fermi level : 2.9611495834E-01 (Ha) RMS force : 1.1800429782E-01 (Ha/Bohr) Maximum force : 2.6284169448E-01 (Ha/Bohr) -Time for force calculation : 0.016 (sec) +Time for force calculation : 0.017 (sec) Pressure : 3.6078880270E+01 (GPa) Maximum stress : 4.4111355919E+01 (GPa) -Time for stress calculation : 0.055 (sec) +Time for stress calculation : 0.053 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.503 sec +Total walltime : 5.963 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic index 21aeb986..834d315c 100644 --- a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.318280350406516E+02 +Total free energy (Ha): -1.318280350406511E+02 Atomic forces (Ha/Bohr): - -4.4410275761E-03 3.5283339607E-03 -2.4947225211E-02 + -4.4410275740E-03 3.5283339620E-03 -2.4947225216E-02 9.0328415787E-02 1.7770663770E-01 -1.7130932425E-01 - 6.6649443042E-03 -7.0290476976E-02 7.5966465950E-02 - -2.6866937829E-02 -7.9806703174E-02 5.9255493134E-02 - -6.5685394685E-02 -3.1137791514E-02 6.1034590375E-02 + 6.6649443042E-03 -7.0290476978E-02 7.5966465951E-02 + -2.6866937832E-02 -7.9806703174E-02 5.9255493136E-02 + -6.5685394686E-02 -3.1137791514E-02 6.1034590374E-02 Stress (GPa): - -3.0763426047E+01 5.4702423580E+00 -2.8724736094E+00 - 5.4702423580E+00 -3.3361858843E+01 2.2960023336E+00 - -2.8724736094E+00 2.2960023336E+00 -4.4111355919E+01 + -3.0763426047E+01 5.4702423581E+00 -2.8724736095E+00 + 5.4702423581E+00 -3.3361858843E+01 2.2960023335E+00 + -2.8724736095E+00 2.2960023335E+00 -4.4111355919E+01 diff --git a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout index a3abe841..7f2645a6 100644 --- a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout +++ b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:51:49 2023 * +* Start time: Mon Jun 24 20:07:42 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,28 +97,29 @@ Pseudocharge radii of atom type 3 : 6.52 6.52 6.52 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 1.57 GB Estimated memory per processor : 16.75 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6240716628E+01 1.319E-01 2.432 -2 -2.6336485865E+01 9.849E-02 1.684 -3 -2.6335719670E+01 5.027E-02 1.513 -4 -2.6354478315E+01 4.147E-02 1.547 -5 -2.6345495832E+01 1.917E-02 1.545 -6 -2.6348129879E+01 7.951E-03 1.497 -7 -2.6350141913E+01 3.537E-03 1.530 -8 -2.6350010406E+01 1.629E-03 1.500 -9 -2.6350239913E+01 8.307E-04 1.468 -10 -2.6350130316E+01 2.854E-04 1.458 -11 -2.6350208176E+01 1.295E-04 1.475 -12 -2.6350185531E+01 4.038E-05 1.453 -13 -2.6350192245E+01 2.633E-05 1.442 -14 -2.6350182706E+01 1.210E-05 1.451 -15 -2.6350185056E+01 5.496E-06 1.421 -16 -2.6350184470E+01 3.001E-06 1.403 -17 -2.6350185163E+01 1.514E-06 1.421 -18 -2.6350185066E+01 4.842E-07 1.412 +1 -2.6240716628E+01 1.319E-01 2.491 +2 -2.6336485865E+01 9.849E-02 1.725 +3 -2.6335719670E+01 5.027E-02 1.552 +4 -2.6354478315E+01 4.147E-02 1.583 +5 -2.6345495832E+01 1.917E-02 1.553 +6 -2.6348129879E+01 7.951E-03 1.512 +7 -2.6350141913E+01 3.537E-03 1.519 +8 -2.6350010406E+01 1.629E-03 1.263 +9 -2.6350239913E+01 8.307E-04 1.476 +10 -2.6350130316E+01 2.854E-04 1.450 +11 -2.6350208176E+01 1.295E-04 1.174 +12 -2.6350185531E+01 4.038E-05 1.452 +13 -2.6350192245E+01 2.633E-05 1.157 +14 -2.6350182706E+01 1.210E-05 1.444 +15 -2.6350185056E+01 5.496E-06 1.165 +16 -2.6350184470E+01 3.001E-06 1.471 +17 -2.6350185163E+01 1.514E-06 1.419 +18 -2.6350185066E+01 4.842E-07 1.249 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -132,14 +133,14 @@ Self and correction energy : -2.0603305585E+02 (Ha) Fermi level : 2.3753915663E-01 (Ha) RMS force : 1.1734685491E-01 (Ha/Bohr) Maximum force : 2.6081592450E-01 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.042 (sec) Pressure : 3.6214852446E+01 (GPa) Maximum stress : 4.4263450128E+01 (GPa) -Time for stress calculation : 0.122 (sec) +Time for stress calculation : 0.126 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 28.410 sec +Total walltime : 34.316 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_scan/standard/BaTiO3_scan.refout b/tests/BaTiO3_scan/standard/BaTiO3_scan.refout index 157544a9..f7548034 100644 --- a/tests/BaTiO3_scan/standard/BaTiO3_scan.refout +++ b/tests/BaTiO3_scan/standard/BaTiO3_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:13 2023 * +* Start time: Mon Jun 24 19:44:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,28 +97,29 @@ Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 829.66 MB Estimated memory per processor : 17.28 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6339558804E+01 1.577E-01 5.498 -2 -2.6334723199E+01 8.269E-02 1.446 -3 -2.6341074760E+01 5.801E-02 1.365 -4 -2.6356172851E+01 4.536E-02 1.380 -5 -2.6344693687E+01 2.142E-02 1.391 -6 -2.6349274136E+01 1.068E-02 1.348 -7 -2.6349993381E+01 3.284E-03 1.333 -8 -2.6350061537E+01 1.406E-03 1.343 -9 -2.6350058183E+01 1.741E-03 1.343 -10 -2.6350261314E+01 5.373E-04 1.305 -11 -2.6350122240E+01 2.223E-04 1.327 -12 -2.6350215429E+01 1.290E-04 1.349 -13 -2.6350174049E+01 3.628E-05 1.310 -14 -2.6350192455E+01 2.676E-05 1.332 -15 -2.6350183196E+01 4.205E-06 1.268 -16 -2.6350187135E+01 2.495E-06 1.267 -17 -2.6350186288E+01 1.124E-06 1.273 -18 -2.6350186890E+01 6.776E-07 1.277 +1 -2.6339558804E+01 1.577E-01 2.413 +2 -2.6334723199E+01 8.269E-02 1.558 +3 -2.6341074760E+01 5.801E-02 1.511 +4 -2.6356172851E+01 4.536E-02 1.517 +5 -2.6344693687E+01 2.142E-02 1.503 +6 -2.6349274136E+01 1.068E-02 1.500 +7 -2.6349993381E+01 3.284E-03 1.484 +8 -2.6350061537E+01 1.406E-03 1.479 +9 -2.6350058183E+01 1.741E-03 1.473 +10 -2.6350261314E+01 5.373E-04 1.458 +11 -2.6350122240E+01 2.223E-04 1.454 +12 -2.6350215429E+01 1.290E-04 1.455 +13 -2.6350174049E+01 3.628E-05 1.443 +14 -2.6350192455E+01 2.676E-05 1.440 +15 -2.6350183196E+01 4.205E-06 1.438 +16 -2.6350187135E+01 2.495E-06 1.418 +17 -2.6350186288E+01 1.124E-06 1.402 +18 -2.6350186890E+01 6.776E-07 1.413 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -132,14 +133,14 @@ Self and correction energy : -2.0603305388E+02 (Ha) Fermi level : 2.9952194459E-01 (Ha) RMS force : 1.1735072129E-01 (Ha/Bohr) Maximum force : 2.6135887852E-01 (Ha/Bohr) -Time for force calculation : 0.042 (sec) +Time for force calculation : 0.046 (sec) Pressure : 3.6216178773E+01 (GPa) Maximum stress : 4.4282865028E+01 (GPa) -Time for stress calculation : 0.127 (sec) +Time for stress calculation : 0.144 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 29.521 sec +Total walltime : 28.084 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout index 8b326257..4d22a105 100644 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout +++ b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:16:41 2023 * +* Start time: Mon Jun 24 20:13:27 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,25 +97,26 @@ Pseudocharge radii of atom type 3 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 108.12 MB Estimated memory per processor : 1.13 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7487057409E+01 1.662E-01 0.180 -2 -2.7433366482E+01 5.744E-02 0.052 -3 -2.7429810526E+01 4.145E-02 0.055 -4 -2.7431229008E+01 3.824E-02 0.061 -5 -2.7429221968E+01 1.078E-02 0.052 -6 -2.7429152726E+01 4.783E-03 0.051 -7 -2.7429146379E+01 2.863E-03 0.050 -8 -2.7429138131E+01 1.144E-03 0.049 -9 -2.7429136691E+01 2.780E-04 0.049 -10 -2.7429136718E+01 1.916E-04 0.051 +1 -2.7487057409E+01 1.662E-01 0.218 +2 -2.7433366482E+01 5.744E-02 0.055 +3 -2.7429810526E+01 4.145E-02 0.069 +4 -2.7431229008E+01 3.824E-02 0.063 +5 -2.7429221968E+01 1.078E-02 0.058 +6 -2.7429152726E+01 4.783E-03 0.055 +7 -2.7429146379E+01 2.863E-03 0.053 +8 -2.7429138131E+01 1.144E-03 0.051 +9 -2.7429136691E+01 2.780E-04 0.050 +10 -2.7429136718E+01 1.916E-04 0.050 11 -2.7429136691E+01 2.949E-05 0.049 -12 -2.7429136698E+01 8.499E-06 0.047 -13 -2.7429136706E+01 4.135E-06 0.047 -14 -2.7429136705E+01 1.558E-06 0.045 -15 -2.7429136695E+01 8.082E-07 0.046 +12 -2.7429136698E+01 8.499E-06 0.049 +13 -2.7429136706E+01 4.135E-06 0.049 +14 -2.7429136705E+01 1.558E-06 0.048 +15 -2.7429136695E+01 8.082E-07 0.048 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -125,19 +126,19 @@ Total free energy : -1.3714568347E+02 (Ha) Band structure energy : -1.0853243227E+01 (Ha) Exchange correlation energy : -2.8786831553E+01 (Ha) Self and correction energy : -1.8458970500E+02 (Ha) --Entropy*kb*T : -2.2739114656E-12 (Ha) +-Entropy*kb*T : -2.2739114652E-12 (Ha) Fermi level : 2.9935651477E-01 (Ha) vdWDF energy : 3.0376429641E-01 (Ha) RMS force : 1.1323225930E-01 (Ha/Bohr) Maximum force : 2.4984370575E-01 (Ha/Bohr) -Time for force calculation : 0.027 (sec) +Time for force calculation : 0.026 (sec) Pressure : 4.5427557367E+01 (GPa) -Maximum stress : 5.3576406714E+01 (GPa) -Time for stress calculation : 0.051 (sec) +Maximum stress : 5.3576406713E+01 (GPa) +Time for stress calculation : 0.046 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.845 sec +Total walltime : 1.511 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic index 87099139..a5b44c91 100644 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic +++ b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.371456834738367E+02 +Total free energy (Ha): -1.371456834738368E+02 Atomic forces (Ha/Bohr): - -2.3400037134E-03 5.2540368928E-03 -2.4291105772E-02 - 8.0624543233E-02 1.7150940196E-01 -1.6280689596E-01 - 6.0837820340E-03 -6.0043828236E-02 7.8887863855E-02 - -1.8987501177E-02 -8.2768171793E-02 6.0311135836E-02 - -6.5380820377E-02 -3.3951438822E-02 4.7899002036E-02 + -2.3400037180E-03 5.2540368931E-03 -2.4291105774E-02 + 8.0624543237E-02 1.7150940196E-01 -1.6280689596E-01 + 6.0837820374E-03 -6.0043828239E-02 7.8887863856E-02 + -1.8987501183E-02 -8.2768171792E-02 6.0311135837E-02 + -6.5380820373E-02 -3.3951438821E-02 4.7899002037E-02 Stress (GPa): - -4.0073465000E+01 5.4577145789E+00 -3.2985879933E+00 - 5.4577145789E+00 -4.2632800387E+01 1.8317004389E+00 - -3.2985879933E+00 1.8317004389E+00 -5.3576406714E+01 + -4.0073465000E+01 5.4577145788E+00 -3.2985879933E+00 + 5.4577145788E+00 -4.2632800387E+01 1.8317004389E+00 + -3.2985879933E+00 1.8317004389E+00 -5.3576406713E+01 diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout index ea032c88..98540214 100644 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout +++ b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:01:20 2023 * +* Start time: Mon Jun 24 19:48:40 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,25 +97,26 @@ Pseudocharge radii of atom type 3 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 44.48 MB Estimated memory per processor : 948.97 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7487990681E+01 1.615E-01 0.111 -2 -2.7434628034E+01 5.946E-02 0.046 -3 -2.7430090354E+01 4.229E-02 0.046 -4 -2.7431526081E+01 3.883E-02 0.047 -5 -2.7429411640E+01 9.712E-03 0.045 -6 -2.7429377536E+01 4.003E-03 0.044 -7 -2.7429361952E+01 1.718E-03 0.044 -8 -2.7429360865E+01 1.166E-03 0.044 -9 -2.7429359770E+01 4.593E-04 0.043 -10 -2.7429359582E+01 1.446E-04 0.043 -11 -2.7429359564E+01 2.741E-05 0.042 -12 -2.7429359576E+01 1.017E-05 0.042 -13 -2.7429359580E+01 4.108E-06 0.042 -14 -2.7429359586E+01 2.000E-06 0.042 -15 -2.7429359570E+01 7.554E-07 0.041 +1 -2.7487990681E+01 1.615E-01 0.133 +2 -2.7434628034E+01 5.946E-02 0.047 +3 -2.7430090354E+01 4.229E-02 0.049 +4 -2.7431526081E+01 3.883E-02 0.054 +5 -2.7429411640E+01 9.712E-03 0.046 +6 -2.7429377536E+01 4.003E-03 0.046 +7 -2.7429361952E+01 1.718E-03 0.047 +8 -2.7429360865E+01 1.166E-03 0.046 +9 -2.7429359770E+01 4.593E-04 0.045 +10 -2.7429359582E+01 1.446E-04 0.044 +11 -2.7429359564E+01 2.741E-05 0.048 +12 -2.7429359576E+01 1.017E-05 0.044 +13 -2.7429359580E+01 4.108E-06 0.044 +14 -2.7429359586E+01 2.000E-06 0.043 +15 -2.7429359570E+01 7.554E-07 0.043 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -130,14 +131,14 @@ Fermi level : 2.9745871057E-01 (Ha) vdWDF energy : 3.0372049469E-01 (Ha) RMS force : 1.1316061655E-01 (Ha/Bohr) Maximum force : 2.4981336839E-01 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.033 (sec) Pressure : 4.5622381167E+01 (GPa) Maximum stress : 5.3748979032E+01 (GPa) -Time for stress calculation : 0.061 (sec) +Time for stress calculation : 0.058 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.415 sec +Total walltime : 1.100 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic index 79a4eb29..f928c398 100644 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic +++ b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic @@ -9,13 +9,13 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.371467978520535E+02 +Total free energy (Ha): -1.371467978520533E+02 Atomic forces (Ha/Bohr): - -2.0972341470E-03 4.8970263498E-03 -2.3920958013E-02 - 8.1078889425E-02 1.7126807347E-01 -1.6278875797E-01 - 7.8378367019E-03 -5.8786235559E-02 7.7385129165E-02 - -1.9445087696E-02 -8.1188211985E-02 6.2789494579E-02 - -6.7374404283E-02 -3.6190652280E-02 4.6535092242E-02 + -2.0972341482E-03 4.8970263498E-03 -2.3920958013E-02 + 8.1078889427E-02 1.7126807348E-01 -1.6278875797E-01 + 7.8378367014E-03 -5.8786235559E-02 7.7385129166E-02 + -1.9445087697E-02 -8.1188211985E-02 6.2789494580E-02 + -6.7374404283E-02 -3.6190652281E-02 4.6535092242E-02 Stress (GPa): -4.0343094039E+01 5.4698790345E+00 -3.2922602658E+00 5.4698790345E+00 -4.2775070430E+01 1.8639798218E+00 diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout index e5538e10..24893262 100644 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout +++ b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:16:44 2023 * +* Start time: Mon Jun 24 20:13:30 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,26 +97,27 @@ Pseudocharge radii of atom type 3 : 6.80 6.80 6.80 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 476.64 MB Estimated memory per processor : 4.96 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7516097318E+01 1.610E-01 0.696 -2 -2.7486643851E+01 6.617E-02 0.230 -3 -2.7484134602E+01 5.083E-02 0.283 -4 -2.7485085030E+01 4.032E-02 0.260 -5 -2.7482426413E+01 1.784E-02 0.233 -6 -2.7482023643E+01 1.015E-02 0.228 -7 -2.7481872827E+01 4.502E-03 0.226 -8 -2.7481851900E+01 9.765E-04 0.224 -9 -2.7481851642E+01 8.228E-04 0.221 -10 -2.7481851317E+01 3.351E-04 0.218 -11 -2.7481851281E+01 1.806E-04 0.218 -12 -2.7481851256E+01 2.835E-05 0.213 -13 -2.7481851268E+01 1.330E-05 0.216 -14 -2.7481851277E+01 3.140E-06 0.210 -15 -2.7481851283E+01 1.529E-06 0.210 -16 -2.7481851271E+01 4.787E-07 0.203 +1 -2.7516097318E+01 1.610E-01 0.814 +2 -2.7486643851E+01 6.617E-02 0.244 +3 -2.7484134602E+01 5.083E-02 0.263 +4 -2.7485085030E+01 4.032E-02 0.251 +5 -2.7482426413E+01 1.784E-02 0.243 +6 -2.7482023643E+01 1.015E-02 0.243 +7 -2.7481872827E+01 4.502E-03 0.238 +8 -2.7481851900E+01 9.765E-04 0.237 +9 -2.7481851642E+01 8.228E-04 0.238 +10 -2.7481851317E+01 3.351E-04 0.235 +11 -2.7481851282E+01 1.806E-04 0.229 +12 -2.7481851256E+01 2.835E-05 0.243 +13 -2.7481851268E+01 1.330E-05 0.227 +14 -2.7481851277E+01 3.140E-06 0.221 +15 -2.7481851283E+01 1.529E-06 0.221 +16 -2.7481851271E+01 4.787E-07 0.218 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -126,7 +127,7 @@ Total free energy : -1.3740925635E+02 (Ha) Band structure energy : -1.0925138849E+01 (Ha) Exchange correlation energy : -2.9060120346E+01 (Ha) Self and correction energy : -1.8459034599E+02 (Ha) --Entropy*kb*T : -3.9329162951E-12 (Ha) +-Entropy*kb*T : -3.9329162937E-12 (Ha) Fermi level : 2.9465917363E-01 (Ha) vdWDF energy : 2.8213280732E-01 (Ha) RMS force : 1.1115139471E-01 (Ha/Bohr) @@ -134,11 +135,11 @@ Maximum force : 2.4132963718E-01 (Ha/Bohr) Time for force calculation : 0.051 (sec) Pressure : 4.8391628093E+01 (GPa) Maximum stress : 5.6847207011E+01 (GPa) -Time for stress calculation : 0.090 (sec) +Time for stress calculation : 0.092 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.798 sec +Total walltime : 5.130 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic index f1a5da8a..6495e6ad 100644 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic +++ b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.374092563532552E+02 +Total free energy (Ha): -1.374092563532555E+02 Atomic forces (Ha/Bohr): - -1.1317049515E-03 7.3485619986E-03 -2.4983284479E-02 + -1.1317049513E-03 7.3485620002E-03 -2.4983284478E-02 7.3939784625E-02 1.6736022418E-01 -1.5736409182E-01 - 5.7692071425E-03 -5.3715871016E-02 8.0653209011E-02 - -1.1995930385E-02 -8.4833928439E-02 6.1946072257E-02 - -6.6581356431E-02 -3.6158986724E-02 3.9748095029E-02 + 5.7692071439E-03 -5.3715871015E-02 8.0653209012E-02 + -1.1995930385E-02 -8.4833928441E-02 6.1946072257E-02 + -6.6581356433E-02 -3.6158986723E-02 3.9748095031E-02 Stress (GPa): - -4.2925537418E+01 5.6217533253E+00 -3.7693634465E+00 - 5.6217533253E+00 -4.5402139851E+01 1.4653094083E+00 - -3.7693634465E+00 1.4653094083E+00 -5.6847207011E+01 + -4.2925537418E+01 5.6217533253E+00 -3.7693634466E+00 + 5.6217533253E+00 -4.5402139850E+01 1.4653094083E+00 + -3.7693634466E+00 1.4653094083E+00 -5.6847207011E+01 diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout index ea3858d6..67ad8920 100644 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout +++ b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:01:25 2023 * +* Start time: Mon Jun 24 19:48:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,25 +97,26 @@ Pseudocharge radii of atom type 3 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 44.48 MB Estimated memory per processor : 948.97 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7545123318E+01 1.644E-01 0.111 -2 -2.7489404167E+01 5.930E-02 0.046 -3 -2.7484360884E+01 4.251E-02 0.047 -4 -2.7485247437E+01 3.894E-02 0.077 -5 -2.7482397633E+01 1.006E-02 0.044 -6 -2.7482265287E+01 5.863E-03 0.044 -7 -2.7482207956E+01 1.753E-03 0.045 -8 -2.7482206215E+01 1.515E-03 0.044 -9 -2.7482203417E+01 2.549E-04 0.043 -10 -2.7482203436E+01 1.489E-04 0.044 -11 -2.7482203422E+01 2.730E-05 0.043 -12 -2.7482203435E+01 1.516E-05 0.042 -13 -2.7482203431E+01 4.066E-06 0.042 -14 -2.7482203434E+01 1.252E-06 0.042 -15 -2.7482203423E+01 5.443E-07 0.041 +1 -2.7545123318E+01 1.644E-01 0.153 +2 -2.7489404167E+01 5.930E-02 0.047 +3 -2.7484360884E+01 4.251E-02 0.053 +4 -2.7485247437E+01 3.894E-02 0.049 +5 -2.7482397633E+01 1.006E-02 0.046 +6 -2.7482265287E+01 5.863E-03 0.046 +7 -2.7482207956E+01 1.753E-03 0.046 +8 -2.7482206215E+01 1.515E-03 0.045 +9 -2.7482203417E+01 2.549E-04 0.045 +10 -2.7482203436E+01 1.489E-04 0.045 +11 -2.7482203422E+01 2.730E-05 0.044 +12 -2.7482203435E+01 1.516E-05 0.044 +13 -2.7482203431E+01 4.066E-06 0.044 +14 -2.7482203434E+01 1.252E-06 0.043 +15 -2.7482203423E+01 5.443E-07 0.042 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -125,19 +126,19 @@ Total free energy : -1.3741101711E+02 (Ha) Band structure energy : -1.0924679587E+01 (Ha) Exchange correlation energy : -2.9059464113E+01 (Ha) Self and correction energy : -1.8458661271E+02 (Ha) --Entropy*kb*T : -1.8181111082E-13 (Ha) +-Entropy*kb*T : -1.8181111083E-13 (Ha) Fermi level : 2.9234089684E-01 (Ha) vdWDF energy : 2.8203486663E-01 (Ha) RMS force : 1.1102547991E-01 (Ha/Bohr) Maximum force : 2.4073934555E-01 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.033 (sec) Pressure : 4.8940536986E+01 (GPa) Maximum stress : 5.7369573859E+01 (GPa) -Time for stress calculation : 0.059 (sec) +Time for stress calculation : 0.058 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.998 sec +Total walltime : 1.083 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic index 7401d3ff..1205b112 100644 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic +++ b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic @@ -9,13 +9,13 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.374110171147999E+02 +Total free energy (Ha): -1.374110171148001E+02 Atomic forces (Ha/Bohr): - -6.4842079287E-04 6.6106056417E-03 -2.4451108315E-02 + -6.4842079292E-04 6.6106056416E-03 -2.4451108315E-02 7.4993574079E-02 1.6663022369E-01 -1.5673469589E-01 - 9.3739582922E-03 -5.1053546022E-02 7.7311962100E-02 + 9.3739582924E-03 -5.1053546022E-02 7.7311962100E-02 -1.2706299493E-02 -8.1179238763E-02 6.6985393314E-02 - -7.1012812085E-02 -4.1008044543E-02 3.6888448793E-02 + -7.1012812085E-02 -4.1008044542E-02 3.6888448793E-02 Stress (GPa): -4.3591890949E+01 5.6525167130E+00 -3.7514838037E+00 5.6525167130E+00 -4.5860146151E+01 1.5361756561E+00 diff --git a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout index c235b78a..98dd69e4 100644 --- a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout +++ b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:16:51 2023 * +* Start time: Mon Jun 24 20:13:38 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -100,103 +100,106 @@ Pseudocharge radii of atom type 1 : 7.74 7.74 7.74 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 315.36 MB Estimated memory per processor : 3.28 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.4580976074E+00 3.467E-01 0.995 -2 -5.5416415339E+00 2.263E-01 0.361 -3 -5.5414981114E+00 1.639E-01 0.331 -4 -5.5325872371E+00 7.917E-02 0.326 -5 -5.5313760097E+00 3.598E-02 0.332 -6 -5.5313426373E+00 1.444E-02 0.316 -7 -5.5314408227E+00 3.787E-03 0.304 -8 -5.5314511331E+00 2.777E-03 0.304 -9 -5.5314525960E+00 5.819E-04 0.287 +1 -5.4580976074E+00 3.467E-01 0.841 +2 -5.5416415339E+00 2.263E-01 0.336 +3 -5.5414981114E+00 1.639E-01 0.338 +4 -5.5325872371E+00 7.917E-02 0.330 +5 -5.5313760097E+00 3.598E-02 0.326 +6 -5.5313426373E+00 1.444E-02 0.379 +7 -5.5314408227E+00 3.787E-03 0.344 +8 -5.5314511331E+00 2.777E-03 0.312 +9 -5.5314525960E+00 5.819E-04 0.295 Total number of SCF: 9 -No.1 Exx outer loop. ACE timing: 0.294 (sec) -1 -5.4735395033E+00 1.769E-03 0.400 -2 -5.4742836698E+00 2.029E-02 0.312 -3 -5.4743379051E+00 1.714E-02 0.294 -4 -5.4743395515E+00 1.808E-02 0.320 -5 -5.4743541307E+00 1.882E-02 0.326 -6 -5.4743648624E+00 1.950E-02 0.303 -7 -5.4743454217E+00 1.847E-02 0.297 -8 -5.4743546467E+00 1.907E-02 0.307 -9 -5.4744328252E+00 2.397E-02 0.306 -10 -5.4744748699E+00 2.903E-02 0.326 -11 -5.4741943747E+00 5.212E-03 0.311 -12 -5.4741901017E+00 2.669E-03 0.373 -13 -5.4741890116E+00 4.187E-04 0.302 -14 -5.4741891063E+00 3.119E-04 0.325 -15 -5.4741891134E+00 1.033E-04 0.284 -16 -5.4741891138E+00 1.558E-05 0.269 -17 -5.4741891104E+00 5.138E-06 0.260 -18 -5.4741891056E+00 5.615E-06 0.265 -19 -5.4741890889E+00 1.221E-06 0.250 -20 -5.4741891106E+00 9.718E-07 0.253 -Total number of SCF: 20 -Exx outer loop error: 1.7054567163e-04 +No.1 Exx outer loop. ACE timing: 0.251 (sec) +1 -5.4745973245E+00 1.769E-03 0.339 +2 -5.4753413668E+00 2.028E-02 0.302 +3 -5.4753955412E+00 1.713E-02 0.298 +4 -5.4753971761E+00 1.808E-02 0.337 +5 -5.4754118167E+00 1.882E-02 0.316 +6 -5.4754224803E+00 1.949E-02 0.305 +7 -5.4754029452E+00 1.846E-02 0.307 +8 -5.4754121603E+00 1.906E-02 0.314 +9 -5.4754901728E+00 2.396E-02 0.313 +10 -5.4755311956E+00 2.895E-02 0.333 +11 -5.4752518079E+00 5.128E-03 0.318 +12 -5.4752478071E+00 2.666E-03 0.317 +13 -5.4752467006E+00 4.139E-04 0.302 +14 -5.4752467951E+00 3.138E-04 0.300 +15 -5.4752468018E+00 1.044E-04 0.290 +16 -5.4752468019E+00 1.640E-05 0.272 +17 -5.4752467968E+00 5.140E-06 0.265 +18 -5.4752467942E+00 5.719E-06 0.272 +19 -5.4752467773E+00 1.160E-06 0.258 +20 -5.4752467944E+00 1.014E-06 0.259 +21 -5.4752467936E+00 2.353E-07 0.251 +Total number of SCF: 21 +Exx outer loop error: 1.7056285082e-04 -No.2 Exx outer loop. ACE timing: 0.029 (sec) -1 -5.4742492915E+00 2.763E-04 0.320 -2 -5.4742537797E+00 1.528E-03 0.297 -3 -5.4742534021E+00 5.539E-04 0.279 -4 -5.4742534569E+00 7.414E-04 0.297 -5 -5.4742532786E+00 3.209E-04 0.324 -6 -5.4742532390E+00 6.273E-05 0.278 -7 -5.4742532475E+00 1.294E-05 0.274 -8 -5.4742532418E+00 2.937E-05 0.268 -9 -5.4742532131E+00 3.189E-06 0.290 -10 -5.4742532383E+00 5.168E-06 0.306 -11 -5.4742532206E+00 1.032E-06 0.244 -12 -5.4742532408E+00 8.039E-07 0.246 -Total number of SCF: 12 -Exx outer loop error: 1.0909878732e-05 +No.2 Exx outer loop. ACE timing: 0.031 (sec) +1 -5.4753070801E+00 2.767E-04 0.348 +2 -5.4753116052E+00 1.530E-03 0.307 +3 -5.4753112629E+00 6.124E-04 0.353 +4 -5.4753113699E+00 8.672E-04 0.308 +5 -5.4753111018E+00 3.185E-04 0.290 +6 -5.4753110769E+00 1.653E-04 0.314 +7 -5.4753110680E+00 6.542E-05 0.310 +8 -5.4753110623E+00 4.065E-05 0.343 +9 -5.4753110366E+00 3.666E-06 0.262 +10 -5.4753110531E+00 1.217E-06 0.259 +11 -5.4753110632E+00 8.415E-07 0.253 +Total number of SCF: 11 +Exx outer loop error: 1.0956537249e-05 -No.3 Exx outer loop. ACE timing: 0.016 (sec) -1 -5.4742537368E+00 1.002E-04 0.531 -2 -5.4742537730E+00 1.312E-04 0.326 -3 -5.4742537881E+00 1.582E-04 0.289 -4 -5.4742537589E+00 2.123E-05 0.313 -5 -5.4742537864E+00 1.202E-05 0.259 -6 -5.4742537593E+00 4.889E-06 0.258 -7 -5.4742537867E+00 7.040E-06 0.254 -8 -5.4742537656E+00 2.309E-06 0.252 -9 -5.4742537689E+00 8.481E-07 0.250 -Total number of SCF: 9 -Exx outer loop error: 9.1870721886e-07 +No.3 Exx outer loop. ACE timing: 0.017 (sec) +1 -5.4753115795E+00 1.006E-04 0.313 +2 -5.4753116000E+00 1.316E-04 0.301 +3 -5.4753116107E+00 1.152E-04 0.290 +4 -5.4753115836E+00 1.741E-05 0.274 +5 -5.4753116148E+00 2.868E-06 0.270 +6 -5.4753115907E+00 6.384E-06 0.262 +7 -5.4753116115E+00 1.489E-06 0.256 +8 -5.4753115844E+00 1.830E-06 0.269 +9 -5.4753116138E+00 1.545E-06 0.288 +10 -5.4753116040E+00 1.307E-06 0.254 +11 -5.4753116075E+00 6.224E-07 0.260 +Total number of SCF: 11 +Exx outer loop error: 9.2362571597e-07 -No.4 Exx outer loop. ACE timing: 0.016 (sec) -1 -5.4742537832E+00 3.339E-05 0.295 -2 -5.4742537802E+00 2.144E-05 0.273 -3 -5.4742537898E+00 3.048E-06 0.280 -4 -5.4742537879E+00 2.893E-06 0.252 -5 -5.4742537905E+00 3.267E-06 0.259 -6 -5.4742537781E+00 4.795E-07 0.251 +No.4 Exx outer loop. ACE timing: 0.017 (sec) +1 -5.4753116158E+00 3.343E-05 0.303 +2 -5.4753116079E+00 2.116E-05 0.277 +3 -5.4753116076E+00 1.438E-05 0.277 +4 -5.4753116217E+00 2.061E-06 0.256 +5 -5.4753116185E+00 1.551E-06 0.261 +6 -5.4753116053E+00 3.695E-07 0.252 Total number of SCF: 6 -Exx outer loop error: 7.2628633219e-08 +Exx outer loop error: 6.4478428707e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.4742539233E+00 (Ha/atom) -Total free energy : -1.0948507847E+01 (Ha) -Band structure energy : 1.1206574531E+00 (Ha) -Exchange correlation energy : -4.4338379569E+00 (Ha) +Free energy per atom : -5.4753117343E+00 (Ha/atom) +Total free energy : -1.0950623469E+01 (Ha) +Band structure energy : 1.1164260888E+00 (Ha) +Exchange correlation energy : -4.4359534514E+00 (Ha) Self and correction energy : -2.0700051591E+01 (Ha) -Entropy*kb*T : -4.6464330235E-12 (Ha) -Fermi level : 4.5057972966E-01 (Ha) -RMS force : 5.8548856534E-01 (Ha/Bohr) -Maximum force : 5.8548856534E-01 (Ha/Bohr) -Time for force calculation : 0.138 (sec) -Pressure : 2.6746616898E+02 (GPa) -Maximum stress : 3.1989162832E+02 (GPa) -Time for stress calculation : 0.321 (sec) +Fermi level : 4.5005081838E-01 (Ha) +RMS force : 5.8548857525E-01 (Ha/Bohr) +Maximum force : 5.8548857525E-01 (Ha/Bohr) +Time for force calculation : 0.133 (sec) +Pressure : 2.6705957453E+02 (GPa) +Maximum stress : 3.1989152109E+02 (GPa) +Time for stress calculation : 0.313 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 19.572 sec +Total walltime : 20.229 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic index cf61a697..4b7abdaa 100644 --- a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic +++ b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of C: 0.0000000000 0.0000000000 0.0000000000 0.3000000000 0.3000000000 0.3000000000 -Total free energy (Ha): -1.094850784668024E+01 +Total free energy (Ha): -1.095062346855257E+01 Atomic forces (Ha/Bohr): - -3.3803209792E-01 -3.3803169877E-01 -3.3803214573E-01 - 3.3803209792E-01 3.3803169877E-01 3.3803214573E-01 + -3.3803210465E-01 -3.3803162363E-01 -3.3803223131E-01 + 3.3803210465E-01 3.3803162363E-01 3.3803223131E-01 Stress (GPa): - -2.6746627349E+02 -3.1989154563E+02 -3.1989155068E+02 - -3.1989154563E+02 -2.6746584568E+02 -3.1989162832E+02 - -3.1989155068E+02 -3.1989162832E+02 -2.6746638776E+02 + -2.6705965630E+02 -3.1989148183E+02 -3.1989146477E+02 + -3.1989148183E+02 -2.6705925678E+02 -3.1989152109E+02 + -3.1989146477E+02 -3.1989152109E+02 -2.6705981053E+02 diff --git a/tests/C_HSE_aux/standard/C_HSE_aux.refout b/tests/C_HSE_aux/standard/C_HSE_aux.refout index fb48c014..863ecadd 100644 --- a/tests/C_HSE_aux/standard/C_HSE_aux.refout +++ b/tests/C_HSE_aux/standard/C_HSE_aux.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:01:30 2023 * +* Start time: Mon Jun 24 19:48:49 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -100,94 +100,95 @@ Pseudocharge radii of atom type 1 : 7.84 7.84 7.84 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 133.05 MB Estimated memory per processor : 2.77 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.5841268269E+00 3.084E-01 0.563 -2 -5.5572318288E+00 2.220E-01 0.224 +1 -5.5841268269E+00 3.084E-01 0.595 +2 -5.5572318288E+00 2.220E-01 0.225 3 -5.5309941997E+00 5.331E-02 0.212 -4 -5.5310561227E+00 2.968E-02 0.213 -5 -5.5313110248E+00 1.407E-02 0.206 -6 -5.5314336760E+00 4.759E-03 0.207 -7 -5.5314476267E+00 2.234E-03 0.206 +4 -5.5310561227E+00 2.968E-02 0.212 +5 -5.5313110248E+00 1.407E-02 0.208 +6 -5.5314336760E+00 4.759E-03 0.211 +7 -5.5314476267E+00 2.234E-03 0.207 8 -5.5314515452E+00 3.156E-04 0.193 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 0.083 (sec) -1 -5.4720546793E+00 2.593E-03 0.231 -2 -5.4727411065E+00 1.832E-02 0.201 -3 -5.4727804829E+00 1.823E-02 0.202 -4 -5.4727559692E+00 1.698E-02 0.204 -5 -5.4727917512E+00 1.908E-02 0.205 -6 -5.4727566297E+00 1.711E-02 0.212 -7 -5.4727766395E+00 1.831E-02 0.206 -8 -5.4727026026E+00 1.325E-02 0.217 -9 -5.4726204996E+00 1.658E-03 0.200 -10 -5.4726205167E+00 1.513E-03 0.227 -11 -5.4726198093E+00 2.860E-04 0.197 -12 -5.4726197811E+00 3.841E-05 0.208 -13 -5.4726198058E+00 5.959E-05 0.191 -14 -5.4726197785E+00 6.982E-06 0.182 -15 -5.4726197801E+00 1.494E-06 0.179 -16 -5.4726197932E+00 7.331E-07 0.178 +No.1 Exx outer loop. ACE timing: 0.082 (sec) +1 -5.4739352744E+00 2.593E-03 0.231 +2 -5.4746214173E+00 1.831E-02 0.205 +3 -5.4746607395E+00 1.823E-02 0.205 +4 -5.4746361969E+00 1.697E-02 0.206 +5 -5.4746719056E+00 1.906E-02 0.222 +6 -5.4746368339E+00 1.710E-02 0.213 +7 -5.4746568303E+00 1.830E-02 0.210 +8 -5.4745830149E+00 1.325E-02 0.220 +9 -5.4745008687E+00 1.664E-03 0.203 +10 -5.4745008823E+00 1.515E-03 0.207 +11 -5.4745001725E+00 2.834E-04 0.200 +12 -5.4745001450E+00 3.794E-05 0.195 +13 -5.4745001690E+00 5.760E-05 0.193 +14 -5.4745001430E+00 7.644E-06 0.184 +15 -5.4745001455E+00 1.581E-06 0.180 +16 -5.4745001582E+00 6.794E-07 0.179 Total number of SCF: 16 -Exx outer loop error: 1.7206094512e-04 +Exx outer loop error: 1.7210297109e-04 -No.2 Exx outer loop. ACE timing: 0.013 (sec) -1 -5.4726803781E+00 2.634E-04 0.250 -2 -5.4726846045E+00 1.397E-03 0.202 -3 -5.4726840353E+00 5.160E-04 0.194 -4 -5.4726841718E+00 8.180E-04 0.199 -5 -5.4726839140E+00 1.380E-04 0.188 -6 -5.4726839188E+00 6.167E-05 0.190 -7 -5.4726839123E+00 1.321E-05 0.213 -8 -5.4726839190E+00 6.875E-06 0.177 -9 -5.4726838958E+00 7.692E-06 0.182 -10 -5.4726839205E+00 1.917E-06 0.171 -11 -5.4726838988E+00 3.631E-07 0.169 +No.2 Exx outer loop. ACE timing: 0.012 (sec) +1 -5.4745609562E+00 2.641E-04 0.225 +2 -5.4745652141E+00 1.401E-03 0.204 +3 -5.4745646389E+00 5.145E-04 0.197 +4 -5.4745647667E+00 7.992E-04 0.205 +5 -5.4745645170E+00 1.273E-04 0.192 +6 -5.4745645226E+00 5.972E-05 0.192 +7 -5.4745645166E+00 1.274E-05 0.185 +8 -5.4745645265E+00 5.124E-06 0.181 +9 -5.4745644975E+00 8.210E-06 0.223 +10 -5.4745645254E+00 3.833E-06 0.182 +11 -5.4745645049E+00 4.550E-07 0.173 Total number of SCF: 11 -Exx outer loop error: 1.1028332592e-05 +Exx outer loop error: 1.1082209976e-05 No.3 Exx outer loop. ACE timing: 0.006 (sec) -1 -5.4726844193E+00 9.134E-05 0.209 -2 -5.4726844428E+00 1.207E-04 0.203 -3 -5.4726844547E+00 1.507E-04 0.202 -4 -5.4726844291E+00 2.709E-05 0.191 -5 -5.4726844535E+00 3.018E-06 0.178 -6 -5.4726844359E+00 3.134E-06 0.176 -7 -5.4726844535E+00 7.533E-07 0.166 +1 -5.4745650288E+00 9.187E-05 0.212 +2 -5.4745650540E+00 1.215E-04 0.200 +3 -5.4745650715E+00 1.451E-04 0.200 +4 -5.4745650396E+00 2.588E-05 0.189 +5 -5.4745650645E+00 2.950E-06 0.215 +6 -5.4745650447E+00 2.721E-06 0.213 +7 -5.4745650642E+00 7.928E-07 0.182 Total number of SCF: 7 -Exx outer loop error: 9.2671120322e-07 +Exx outer loop error: 9.3538565121e-07 No.4 Exx outer loop. ACE timing: 0.006 (sec) -1 -5.4726844594E+00 3.008E-05 0.206 -2 -5.4726844480E+00 1.960E-05 0.189 -3 -5.4726844573E+00 6.341E-06 0.174 -4 -5.4726844469E+00 3.728E-06 0.173 -5 -5.4726844432E+00 7.935E-07 0.170 +1 -5.4745650702E+00 3.036E-05 0.212 +2 -5.4745650586E+00 1.977E-05 0.192 +3 -5.4745650690E+00 6.811E-06 0.175 +4 -5.4745650585E+00 3.927E-06 0.180 +5 -5.4745650538E+00 9.385E-07 0.179 Total number of SCF: 5 -Exx outer loop error: 6.8600777225e-08 +Exx outer loop error: 6.8771838446e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.4726845804E+00 (Ha/atom) -Total free energy : -1.0945369161E+01 (Ha) -Band structure energy : 1.1269315763E+00 (Ha) -Exchange correlation energy : -4.4307005315E+00 (Ha) +Free energy per atom : -5.4745651914E+00 (Ha/atom) +Total free energy : -1.0949130383E+01 (Ha) +Band structure energy : 1.1194090813E+00 (Ha) +Exchange correlation energy : -4.4344617536E+00 (Ha) Self and correction energy : -2.0700051892E+01 (Ha) -Entropy*kb*T : -7.3504617541E-12 (Ha) -Fermi level : 4.5088392385E-01 (Ha) -RMS force : 5.8548921849E-01 (Ha/Bohr) -Maximum force : 5.8548921849E-01 (Ha/Bohr) -Time for force calculation : 0.129 (sec) -Pressure : 2.6806985454E+02 (GPa) -Maximum stress : 3.1989142978E+02 (GPa) -Time for stress calculation : 0.291 (sec) +Fermi level : 4.4994361261E-01 (Ha) +RMS force : 5.8548928656E-01 (Ha/Bohr) +Maximum force : 5.8548928656E-01 (Ha/Bohr) +Time for force calculation : 0.125 (sec) +Pressure : 2.6734709025E+02 (GPa) +Maximum stress : 3.1989132985E+02 (GPa) +Time for stress calculation : 0.288 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.845 sec +Total walltime : 11.150 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/C_HSE_aux/standard/C_HSE_aux.refstatic b/tests/C_HSE_aux/standard/C_HSE_aux.refstatic index c60af397..5459303b 100644 --- a/tests/C_HSE_aux/standard/C_HSE_aux.refstatic +++ b/tests/C_HSE_aux/standard/C_HSE_aux.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of C: 0.0000000000 0.0000000000 0.0000000000 0.3000000000 0.3000000000 0.3000000000 -Total free energy (Ha): -1.094536916088350E+01 +Total free energy (Ha): -1.094913038273335E+01 Atomic forces (Ha/Bohr): - -3.3803236643E-01 -3.3803234770E-01 -3.3803235957E-01 - 3.3803236643E-01 3.3803234770E-01 3.3803235957E-01 + -3.3803238838E-01 -3.3803243250E-01 -3.3803237074E-01 + 3.3803238838E-01 3.3803243250E-01 3.3803237074E-01 Stress (GPa): - -2.6806982366E+02 -3.1989137999E+02 -3.1989137454E+02 - -3.1989137999E+02 -2.6806990324E+02 -3.1989142978E+02 - -3.1989137454E+02 -3.1989142978E+02 -2.6806983673E+02 + -2.6734707483E+02 -3.1989129648E+02 -3.1989129518E+02 + -3.1989129648E+02 -2.6734713272E+02 -3.1989132985E+02 + -3.1989129518E+02 -3.1989132985E+02 -2.6734706321E+02 diff --git a/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refout b/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refout index a53cd86b..4bbf1764 100644 --- a/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refout +++ b/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Sep 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 18:04:51 2023 * +* Start time: Mon Jun 24 20:16:43 2024 * *************************************************************************** Input parameters *************************************************************************** LATVEC_SCALE: 1 1 1 LATVEC: -5.88590692979539 0 0 -0 5.88590692979539 0 -0 0 5.88590692979539 +5.885906929795390 0.000000000000000 0.000000000000000 +0.000000000000000 5.885906929795390 0.000000000000000 +0.000000000000000 0.000000000000000 5.885906929795390 FD_GRID: 30 30 30 FD_ORDER: 12 BC: P P P @@ -50,6 +50,7 @@ PRINT_EIGEN: 1 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 BAND_STRUCTURE: 1 +INPUT_DENS_FILE: ../densfiles/CdS_high_accuracy.indens KPT_PER_LINE: 10 KPT_PATHS: 9 0.000000 0.000000 0.000000 @@ -70,7 +71,7 @@ KPT_PATHS: 9 0.500000 0.500000 0.500000 0.500000 0.500000 0.500000 0.375000 0.375000 0.750000 -OUTPUT_FILE: CdS +OUTPUT_FILE: CdS_bandstruct/temp_run/CdS_bandstruct *************************************************************************** Cell *************************************************************************** @@ -84,58 +85,59 @@ Density: 7.0855255767E-01 (amu/Bohr^3), 7.9399500196E+00 (g/cc) Parallelization *************************************************************************** NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 10 -NP_BAND_PARAL: 2 +NP_KPOINT_PARAL: 90 +NP_BAND_PARAL: 1 NP_DOMAIN_PARAL: 1 1 1 -NP_DOMAIN_PHI_PARAL: 2 2 5 +NP_DOMAIN_PHI_PARAL: 4 4 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 20 +Number of processors : 96 Mesh spacing : 0.196197 (Bohr) Number of symmetry adapted k-points: 90 -Output printed to : CdS.out_01 -Final eigenvalues printed to : CdS.eigen_01 +Output printed to : CdS_bandstruct/temp_run/CdS_bandstruct.out +Final eigenvalues printed to : CdS_bandstruct/temp_run/CdS_bandstruct.eigen Total number of atom types : 2 Total number of atoms : 2 Total number of electrons : 26 Atom type 1 (valence electrons) : Cd 20 -Pseudopotential : ../../../psps/48_Cd_20_2.2_2.3_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/48_Cd_20_2.2_2.3_pbe_n_v1.0.psp8 Atomic mass : 112.414 Pseudocharge radii of atom type 1 : 7.26 7.26 7.26 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 -Pseudopotential : ../../../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 Atomic mass : 32.0675 Pseudocharge radii of atom type 2 : 7.26 7.26 7.26 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 1.29 GB -Estimated memory per processor : 66.03 MB +Estimated total memory usage : 2.79 GB +Estimated memory per processor : 29.81 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -8.8865309044E+01 1.038E-02 33.894 +1 -8.8865309033E+01 1.038E-02 9.168 Total number of SCF: 1 WARNING: SCF#1 did not converge to desired accuracy! ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -8.8865309044E+01 (Ha/atom) -Total free energy : -1.7773061809E+02 (Ha) -Band structure energy : -2.0021184766E+01 (Ha) +Free energy per atom : -8.8865309033E+01 (Ha/atom) +Total free energy : -1.7773061807E+02 (Ha) +Band structure energy : -2.0021184860E+01 (Ha) Exchange correlation energy : -2.5267856300E+01 (Ha) Self and correction energy : -2.2141865764E+02 (Ha) --Entropy*kb*T : -4.8922235902E-05 (Ha) -Fermi level : 4.2913354433E-01 (Ha) -RMS force : 2.1300362988E+00 (Ha/Bohr) -Maximum force : 2.1300362988E+00 (Ha/Bohr) -Time for force calculation : 0.168 (sec) +-Entropy*kb*T : -4.8922228056E-05 (Ha) +Fermi level : 4.2913354373E-01 (Ha) +RMS force : 2.1300362927E+00 (Ha/Bohr) +Maximum force : 2.1300362927E+00 (Ha/Bohr) +Time for force calculation : 0.050 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 34.273 sec +Total walltime : 9.732 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refstatic b/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refstatic index b3b1a065..4d8fbd57 100644 --- a/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refstatic +++ b/tests/CdS_bandstruct/high_accuracy/CdS_bandstruct.refstatic @@ -5,7 +5,7 @@ Fractional coordinates of Cd: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of S: 0.7500000000 0.2500000000 0.7500000000 -Total free energy (Ha): -1.777306180882454E+02 +Total free energy (Ha): -1.777306180658730E+02 Atomic forces (Ha/Bohr): - 1.2139025036E+00 -1.2450300918E+00 1.2302013724E+00 - -1.2139025036E+00 1.2450300918E+00 -1.2302013724E+00 + 1.2139024961E+00 -1.2450300926E+00 1.2302013685E+00 + -1.2139024961E+00 1.2450300926E+00 -1.2302013685E+00 diff --git a/tests/CdS_bandstruct/standard/CdS_bandstruct.refout b/tests/CdS_bandstruct/standard/CdS_bandstruct.refout index c5b72473..31ace0b3 100644 --- a/tests/CdS_bandstruct/standard/CdS_bandstruct.refout +++ b/tests/CdS_bandstruct/standard/CdS_bandstruct.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Sep 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 19:57:43 2023 * +* Start time: Mon Jun 24 19:50:51 2024 * *************************************************************************** Input parameters *************************************************************************** LATVEC_SCALE: 1 1 1 LATVEC: -5.88590692979539 0 0 -0 5.88590692979539 0 -0 0 5.88590692979539 +5.885906929795390 0.000000000000000 0.000000000000000 +0.000000000000000 5.885906929795390 0.000000000000000 +0.000000000000000 0.000000000000000 5.885906929795390 FD_GRID: 20 20 20 FD_ORDER: 12 BC: P P P @@ -50,7 +50,7 @@ PRINT_EIGEN: 1 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 BAND_STRUCTURE: 1 -INPUT_DENS_FILE: CdS.indens +INPUT_DENS_FILE: ../densfiles/CdS_standard.indens KPT_PER_LINE: 10 KPT_PATHS: 9 0.000000 0.000000 0.000000 @@ -71,7 +71,7 @@ KPT_PATHS: 9 0.500000 0.500000 0.500000 0.500000 0.500000 0.500000 0.375000 0.375000 0.750000 -OUTPUT_FILE: CdS +OUTPUT_FILE: CdS_bandstruct/temp_run/CdS_bandstruct *************************************************************************** Cell *************************************************************************** @@ -85,58 +85,59 @@ Density: 7.0855255767E-01 (amu/Bohr^3), 7.9399500196E+00 (g/cc) Parallelization *************************************************************************** NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 2 -NP_BAND_PARAL: 4 +NP_KPOINT_PARAL: 48 +NP_BAND_PARAL: 1 NP_DOMAIN_PARAL: 1 1 1 -NP_DOMAIN_PHI_PARAL: 2 2 2 +NP_DOMAIN_PHI_PARAL: 3 3 3 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 8 +Number of processors : 48 Mesh spacing : 0.294295 (Bohr) Number of symmetry adapted k-points: 90 -Output printed to : CdS.out -Final eigenvalues printed to : CdS.eigen +Output printed to : CdS_bandstruct/temp_run/CdS_bandstruct.out +Final eigenvalues printed to : CdS_bandstruct/temp_run/CdS_bandstruct.eigen Total number of atom types : 2 Total number of atoms : 2 Total number of electrons : 26 Atom type 1 (valence electrons) : Cd 20 -Pseudopotential : ../../../psps/48_Cd_20_2.2_2.3_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/48_Cd_20_2.2_2.3_pbe_n_v1.0.psp8 Atomic mass : 112.414 Pseudocharge radii of atom type 1 : 7.95 7.95 7.95 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 -Pseudopotential : ../../../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 Atomic mass : 32.0675 Pseudocharge radii of atom type 2 : 7.95 7.95 7.95 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 273.13 MB -Estimated memory per processor : 34.14 MB +Estimated total memory usage : 565.85 MB +Estimated memory per processor : 11.79 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -8.8867518454E+01 1.038E-02 55.420 +1 -8.8867518467E+01 1.038E-02 4.363 Total number of SCF: 1 WARNING: SCF#1 did not converge to desired accuracy! ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -8.8867518454E+01 (Ha/atom) -Total free energy : -1.7773503691E+02 (Ha) -Band structure energy : -2.0019558158E+01 (Ha) +Free energy per atom : -8.8867518467E+01 (Ha/atom) +Total free energy : -1.7773503693E+02 (Ha) +Band structure energy : -2.0019558219E+01 (Ha) Exchange correlation energy : -2.5269251882E+01 (Ha) Self and correction energy : -2.2142441770E+02 (Ha) --Entropy*kb*T : -4.8879887433E-05 (Ha) -Fermi level : 4.2911791764E-01 (Ha) -RMS force : 2.1295386361E+00 (Ha/Bohr) -Maximum force : 2.1295386361E+00 (Ha/Bohr) -Time for force calculation : 0.225 (sec) +-Entropy*kb*T : -4.8879871941E-05 (Ha) +Fermi level : 4.2911791711E-01 (Ha) +RMS force : 2.1295386221E+00 (Ha/Bohr) +Maximum force : 2.1295386221E+00 (Ha/Bohr) +Time for force calculation : 0.043 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 55.722 sec +Total walltime : 4.626 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CdS_bandstruct/standard/CdS_bandstruct.refstatic b/tests/CdS_bandstruct/standard/CdS_bandstruct.refstatic index 712d0dc4..a3827bbb 100644 --- a/tests/CdS_bandstruct/standard/CdS_bandstruct.refstatic +++ b/tests/CdS_bandstruct/standard/CdS_bandstruct.refstatic @@ -5,7 +5,7 @@ Fractional coordinates of Cd: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of S: 0.7500000000 0.2500000000 0.7500000000 -Total free energy (Ha): -1.777350369073562E+02 +Total free energy (Ha): -1.777350369334623E+02 Atomic forces (Ha/Bohr): - 1.2136001462E+00 -1.2447536994E+00 1.2299177679E+00 - -1.2136001462E+00 1.2447536994E+00 -1.2299177679E+00 + 1.2136001396E+00 -1.2447536932E+00 1.2299177564E+00 + -1.2136001396E+00 1.2447536932E+00 -1.2299177564E+00 diff --git a/tests/CuSi7/high_accuracy/CuSi7.refout b/tests/CuSi7/high_accuracy/CuSi7.refout index f5b7ef33..e4d80960 100644 --- a/tests/CuSi7/high_accuracy/CuSi7.refout +++ b/tests/CuSi7/high_accuracy/CuSi7.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:41:34 2023 * +* Start time: Mon Jun 24 19:57:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,29 +92,30 @@ Pseudocharge radii of atom type 2 : 6.94 6.94 6.94 (x, y, z dir) Number of atoms of type 2 : 7 Estimated total memory usage : 622.84 MB Estimated memory per processor : 6.49 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6482524268E+01 5.281E-01 0.832 -2 -2.6524664457E+01 1.645E-01 0.281 -3 -2.6465267247E+01 1.132E-01 0.240 -4 -2.6419915730E+01 3.844E-02 0.229 -5 -2.6417393942E+01 2.729E-02 0.233 -6 -2.6416138722E+01 2.338E-02 0.230 -7 -2.6415880085E+01 1.567E-02 0.230 -8 -2.6415561914E+01 3.303E-03 0.231 -9 -2.6415558728E+01 2.308E-03 0.225 -10 -2.6415571147E+01 1.827E-03 0.223 -11 -2.6415569560E+01 6.779E-04 0.255 -12 -2.6415570550E+01 2.564E-04 0.220 -13 -2.6415570721E+01 7.874E-05 0.217 -14 -2.6415570797E+01 3.791E-05 0.211 -15 -2.6415570810E+01 1.575E-05 0.212 -16 -2.6415570809E+01 6.719E-06 0.208 -17 -2.6415570814E+01 2.711E-06 0.210 -18 -2.6415570819E+01 1.468E-06 0.202 -19 -2.6415570814E+01 5.525E-07 0.202 +1 -2.6482524268E+01 5.281E-01 0.951 +2 -2.6524664457E+01 1.645E-01 0.263 +3 -2.6465267247E+01 1.132E-01 0.286 +4 -2.6419915730E+01 3.844E-02 0.255 +5 -2.6417393942E+01 2.729E-02 0.262 +6 -2.6416138722E+01 2.338E-02 0.292 +7 -2.6415880085E+01 1.567E-02 0.255 +8 -2.6415561914E+01 3.303E-03 0.254 +9 -2.6415558728E+01 2.308E-03 0.280 +10 -2.6415571147E+01 1.827E-03 0.302 +11 -2.6415569560E+01 6.779E-04 0.247 +12 -2.6415570550E+01 2.564E-04 0.246 +13 -2.6415570721E+01 7.874E-05 0.241 +14 -2.6415570797E+01 3.791E-05 0.235 +15 -2.6415570810E+01 1.575E-05 0.237 +16 -2.6415570809E+01 6.719E-06 0.234 +17 -2.6415570814E+01 2.711E-06 0.233 +18 -2.6415570819E+01 1.468E-06 0.230 +19 -2.6415570814E+01 5.525E-07 0.221 Total number of SCF: 19 ==================================================================== Energy and force calculation @@ -128,14 +129,14 @@ Self and correction energy : -2.3685597993E+02 (Ha) Fermi level : 1.5124086094E-01 (Ha) RMS force : 2.7729649060E-01 (Ha/Bohr) Maximum force : 6.1351788638E-01 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +Time for force calculation : 0.043 (sec) Pressure : 2.9254122246E+01 (GPa) Maximum stress : 4.6061086475E+01 (GPa) -Time for stress calculation : 0.071 (sec) +Time for stress calculation : 0.072 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.306 sec +Total walltime : 5.942 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CuSi7/high_accuracy/CuSi7.refstatic b/tests/CuSi7/high_accuracy/CuSi7.refstatic index afb6c730..1c11a8f7 100644 --- a/tests/CuSi7/high_accuracy/CuSi7.refstatic +++ b/tests/CuSi7/high_accuracy/CuSi7.refstatic @@ -11,17 +11,17 @@ Fractional coordinates of Si: 0.6793909734 0.3154918611 0.8311052840 0.4456586746 0.4181411299 0.9676841197 0.7232503333 0.7795258389 0.2833112542 -Total free energy (Ha): -2.113245665086469E+02 +Total free energy (Ha): -2.113245665086466E+02 Atomic forces (Ha/Bohr): - -4.8352427901E-03 3.1502426741E-02 1.2048178708E-02 - -4.9335492385E-02 -4.8351480368E-02 5.7343677871E-02 - 5.4094819971E-02 -3.5395282896E-02 4.3762702428E-02 + -4.8352427975E-03 3.1502426743E-02 1.2048178709E-02 + -4.9335492385E-02 -4.8351480366E-02 5.7343677871E-02 + 5.4094819975E-02 -3.5395282901E-02 4.3762702428E-02 -2.7519436328E-01 -2.2882383768E-01 1.4188598249E-01 - 2.7311075646E-01 2.3499544336E-01 -1.7174591610E-01 + 2.7311075645E-01 2.3499544336E-01 -1.7174591610E-01 4.7781397705E-01 -2.3702407013E-01 -3.0317913917E-01 - -4.4599754765E-01 2.4714631162E-01 2.4517518553E-01 - -2.9656907364E-02 3.5950489347E-02 -2.5290671753E-02 + -4.4599754766E-01 2.4714631162E-01 2.4517518553E-01 + -2.9656907358E-02 3.5950489351E-02 -2.5290671744E-02 Stress (GPa): - -4.6061086475E+01 5.5040249146E+00 3.6690795766E+01 - 5.5040249146E+00 -1.8887950590E+01 5.5893879981E+00 - 3.6690795766E+01 5.5893879981E+00 -2.2813329672E+01 + -4.6061086475E+01 5.5040249141E+00 3.6690795766E+01 + 5.5040249141E+00 -1.8887950590E+01 5.5893879976E+00 + 3.6690795766E+01 5.5893879976E+00 -2.2813329672E+01 diff --git a/tests/CuSi7/standard/CuSi7.refout b/tests/CuSi7/standard/CuSi7.refout index d47af62a..c0dec14b 100644 --- a/tests/CuSi7/standard/CuSi7.refout +++ b/tests/CuSi7/standard/CuSi7.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:50:29 2023 * +* Start time: Mon Jun 24 19:42:12 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,35 +92,36 @@ Pseudocharge radii of atom type 2 : 7.21 7.21 7.21 (x, y, z dir) Number of atoms of type 2 : 7 Estimated total memory usage : 94.98 MB Estimated memory per processor : 1.98 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6499366584E+01 5.647E-01 0.183 -2 -2.6546249700E+01 1.730E-01 0.042 -3 -2.6474586036E+01 1.189E-01 0.044 -4 -2.6422558873E+01 4.264E-02 0.041 -5 -2.6419417910E+01 3.130E-02 0.052 -6 -2.6417427867E+01 2.633E-02 0.038 -7 -2.6417536232E+01 2.679E-02 0.040 +1 -2.6499366584E+01 5.647E-01 0.145 +2 -2.6546249700E+01 1.730E-01 0.044 +3 -2.6474586036E+01 1.189E-01 0.045 +4 -2.6422558873E+01 4.264E-02 0.045 +5 -2.6419417910E+01 3.130E-02 0.043 +6 -2.6417427867E+01 2.633E-02 0.039 +7 -2.6417536232E+01 2.679E-02 0.041 8 -2.6418042347E+01 3.401E-02 0.042 -9 -2.6416685627E+01 4.747E-03 0.039 -10 -2.6416737010E+01 6.051E-03 0.040 +9 -2.6416685627E+01 4.747E-03 0.041 +10 -2.6416737010E+01 6.051E-03 0.041 11 -2.6416709736E+01 5.467E-03 0.040 12 -2.6416689820E+01 4.895E-03 0.040 -13 -2.6416695334E+01 5.030E-03 0.039 +13 -2.6416695334E+01 5.030E-03 0.040 14 -2.6416698907E+01 5.138E-03 0.041 -15 -2.6416617917E+01 2.207E-03 0.040 -16 -2.6416615766E+01 7.194E-04 0.040 +15 -2.6416617917E+01 2.207E-03 0.041 +16 -2.6416615766E+01 7.194E-04 0.041 17 -2.6416623107E+01 4.055E-04 0.040 -18 -2.6416624712E+01 1.271E-04 0.041 -19 -2.6416624931E+01 5.878E-05 0.038 -20 -2.6416624959E+01 2.952E-05 0.038 +18 -2.6416624712E+01 1.271E-04 0.039 +19 -2.6416624931E+01 5.878E-05 0.039 +20 -2.6416624959E+01 2.952E-05 0.039 21 -2.6416624975E+01 1.227E-05 0.038 22 -2.6416624972E+01 7.288E-06 0.038 -23 -2.6416624971E+01 3.673E-06 0.037 -24 -2.6416624970E+01 1.256E-06 0.036 -25 -2.6416624971E+01 5.671E-07 0.035 +23 -2.6416624971E+01 3.673E-06 0.038 +24 -2.6416624970E+01 1.256E-06 0.037 +25 -2.6416624971E+01 5.671E-07 0.036 Total number of SCF: 25 ==================================================================== Energy and force calculation @@ -134,14 +135,14 @@ Self and correction energy : -2.3685864142E+02 (Ha) Fermi level : 1.5124013672E-01 (Ha) RMS force : 2.7740925375E-01 (Ha/Bohr) Maximum force : 6.1353474761E-01 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.027 (sec) Pressure : 2.8241678266E+01 (GPa) Maximum stress : 4.5041394871E+01 (GPa) -Time for stress calculation : 0.050 (sec) +Time for stress calculation : 0.045 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.391 sec +Total walltime : 1.559 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CuSi7/standard/CuSi7.refstatic b/tests/CuSi7/standard/CuSi7.refstatic index b732f233..38e39036 100644 --- a/tests/CuSi7/standard/CuSi7.refstatic +++ b/tests/CuSi7/standard/CuSi7.refstatic @@ -11,10 +11,10 @@ Fractional coordinates of Si: 0.6793909734 0.3154918611 0.8311052840 0.4456586746 0.4181411299 0.9676841197 0.7232503333 0.7795258389 0.2833112542 -Total free energy (Ha): -2.113329997688371E+02 +Total free energy (Ha): -2.113329997688374E+02 Atomic forces (Ha/Bohr): - -4.5894954529E-03 3.2377328629E-02 1.2270190347E-02 - -4.9351449031E-02 -4.8470133223E-02 5.7278499957E-02 + -4.5894954506E-03 3.2377328629E-02 1.2270190347E-02 + -4.9351449032E-02 -4.8470133223E-02 5.7278499957E-02 5.4072820759E-02 -3.5512555402E-02 4.3729966086E-02 -2.7523574663E-01 -2.2896274823E-01 1.4184853349E-01 2.7310194322E-01 2.3488810929E-01 -1.7177067410E-01 @@ -22,6 +22,6 @@ Atomic forces (Ha/Bohr): -4.4603487555E-01 2.4701606709E-01 2.4515658573E-01 -2.9721660695E-02 3.5834929900E-02 -2.5327259375E-02 Stress (GPa): - -4.5041394871E+01 5.5036248477E+00 3.6694129842E+01 - 5.5036248477E+00 -1.7871726726E+01 5.5897532367E+00 + -4.5041394871E+01 5.5036248478E+00 3.6694129842E+01 + 5.5036248478E+00 -1.7871726726E+01 5.5897532367E+00 3.6694129842E+01 5.5897532367E+00 -2.1811913202E+01 diff --git a/tests/Cu_FCC/high_accuracy/Cu_FCC.refout b/tests/Cu_FCC/high_accuracy/Cu_FCC.refout index 4a935034..fba75163 100644 --- a/tests/Cu_FCC/high_accuracy/Cu_FCC.refout +++ b/tests/Cu_FCC/high_accuracy/Cu_FCC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:59:50 2023 * +* Start time: Mon Jun 24 20:19:33 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -88,23 +88,24 @@ Pseudocharge radii of atom type 1 : 6.21 6.21 6.21 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 931.94 MB Estimated memory per processor : 9.71 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.8213661491E+02 2.370E-02 1.669 -2 -1.8220719803E+02 3.004E-02 0.454 -3 -1.8219608952E+02 2.027E-02 0.450 -4 -1.8219486281E+02 1.586E-02 0.448 -5 -1.8219486595E+02 1.773E-02 0.444 -6 -1.8219331601E+02 3.819E-03 0.450 -7 -1.8219393557E+02 1.071E-02 0.449 -8 -1.8219353235E+02 1.009E-02 0.443 -9 -1.8219332036E+02 5.699E-03 0.468 -10 -1.8219324268E+02 1.412E-03 0.458 -11 -1.8219323804E+02 3.122E-04 0.441 -12 -1.8219323910E+02 3.239E-04 0.433 -13 -1.8219323846E+02 5.941E-05 0.432 +1 -1.8213661491E+02 2.370E-02 1.983 +2 -1.8220719803E+02 3.004E-02 0.532 +3 -1.8219608952E+02 2.027E-02 0.527 +4 -1.8219486281E+02 1.586E-02 0.524 +5 -1.8219486595E+02 1.773E-02 0.521 +6 -1.8219331601E+02 3.819E-03 0.522 +7 -1.8219393557E+02 1.071E-02 0.521 +8 -1.8219353235E+02 1.009E-02 0.517 +9 -1.8219332036E+02 5.699E-03 0.515 +10 -1.8219324268E+02 1.412E-03 0.563 +11 -1.8219323804E+02 3.122E-04 0.515 +12 -1.8219323910E+02 3.239E-04 0.511 +13 -1.8219323846E+02 5.941E-05 0.505 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -122,7 +123,7 @@ Time for force calculation : 0.098 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 7.438 sec +Total walltime : 8.803 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Cu_FCC/standard/Cu_FCC.refout b/tests/Cu_FCC/standard/Cu_FCC.refout index fa2e4125..11176795 100644 --- a/tests/Cu_FCC/standard/Cu_FCC.refout +++ b/tests/Cu_FCC/standard/Cu_FCC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:48 2023 * +* Start time: Mon Jun 24 19:44:22 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -88,19 +88,20 @@ Pseudocharge radii of atom type 1 : 6.93 6.93 6.93 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 46.79 MB Estimated memory per processor : 998.24 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.8219384019E+02 1.309E-02 0.122 +1 -1.8219384019E+02 1.309E-02 0.110 2 -1.8219366364E+02 2.830E-03 0.029 -3 -1.8219480403E+02 1.155E-02 0.028 -4 -1.8219379510E+02 7.477E-03 0.031 -5 -1.8219366053E+02 2.475E-03 0.027 -6 -1.8219365180E+02 1.748E-03 0.026 -7 -1.8219364739E+02 1.178E-03 0.026 -8 -1.8219364419E+02 1.289E-04 0.027 -9 -1.8219364489E+02 5.124E-05 0.026 +3 -1.8219480403E+02 1.155E-02 0.029 +4 -1.8219379510E+02 7.477E-03 0.028 +5 -1.8219366053E+02 2.475E-03 0.028 +6 -1.8219365180E+02 1.748E-03 0.039 +7 -1.8219364739E+02 1.178E-03 0.034 +8 -1.8219364419E+02 1.289E-04 0.032 +9 -1.8219364489E+02 5.124E-05 0.031 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -114,11 +115,11 @@ Self and correction energy : -7.4614360114E+02 (Ha) Fermi level : 7.2899024066E-01 (Ha) RMS force : 9.6572229348E-06 (Ha/Bohr) Maximum force : 1.1835912010E-05 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +Time for force calculation : 0.056 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.464 sec +Total walltime : 0.493 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout index 1b08a244..ceebc134 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:17:12 2023 * +* Start time: Mon Jun 24 20:13:58 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,20 +89,21 @@ Pseudocharge radii of atom type 1 : 6.73 6.73 6.73 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 20.98 MB Estimated memory per processor : 223.81 kB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1414931166E+02 2.0000E+00 6.688E-02 0.185 -2 -1.1415359702E+02 2.0000E+00 4.210E-02 0.052 -3 -1.1415647151E+02 2.0000E+00 6.787E-03 0.050 -4 -1.1415650670E+02 2.0000E+00 3.167E-03 0.051 -5 -1.1415651634E+02 2.0000E+00 6.279E-04 0.050 -6 -1.1415651691E+02 2.0000E+00 8.301E-05 0.049 -7 -1.1415651692E+02 2.0000E+00 2.333E-05 0.049 -8 -1.1415651692E+02 2.0000E+00 1.626E-05 0.048 -9 -1.1415651692E+02 2.0000E+00 6.314E-06 0.048 -10 -1.1415651693E+02 2.0000E+00 9.534E-07 0.048 +1 -1.1414931166E+02 2.0000E+00 6.688E-02 0.197 +2 -1.1415359702E+02 2.0000E+00 4.210E-02 0.055 +3 -1.1415647151E+02 2.0000E+00 6.787E-03 0.054 +4 -1.1415650670E+02 2.0000E+00 3.167E-03 0.059 +5 -1.1415651634E+02 2.0000E+00 6.279E-04 0.053 +6 -1.1415651691E+02 2.0000E+00 8.301E-05 0.051 +7 -1.1415651692E+02 2.0000E+00 2.333E-05 0.051 +8 -1.1415651692E+02 2.0000E+00 1.626E-05 0.051 +9 -1.1415651692E+02 2.0000E+00 6.314E-06 0.050 +10 -1.1415651693E+02 2.0000E+00 9.534E-07 0.051 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -117,14 +118,14 @@ Fermi level : 2.0045941971E+00 (Ha) vdWDF energy : 9.0227513515E-02 (Ha) RMS force : 1.2370948181E+00 (Ha/Bohr) Maximum force : 1.2370948181E+00 (Ha/Bohr) -Time for force calculation : 0.124 (sec) +Time for force calculation : 0.120 (sec) Pressure : 1.5506552201E+04 (GPa) Maximum stress : 1.5626753073E+04 (GPa) -Time for stress calculation : 0.212 (sec) +Time for stress calculation : 0.208 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.138 sec +Total walltime : 1.298 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout index 8ba93e2c..bd042ad7 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:01:43 2023 * +* Start time: Mon Jun 24 19:49:03 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,19 +89,20 @@ Pseudocharge radii of atom type 1 : 7.10 7.10 7.10 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 5.29 MB Estimated memory per processor : 112.92 kB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1414952812E+02 2.0000E+00 6.658E-02 0.054 -2 -1.1415381155E+02 2.0000E+00 4.185E-02 0.016 -3 -1.1415668704E+02 2.0000E+00 6.713E-03 0.014 -4 -1.1415672228E+02 2.0000E+00 3.147E-03 0.014 +1 -1.1414952812E+02 2.0000E+00 6.658E-02 0.057 +2 -1.1415381155E+02 2.0000E+00 4.185E-02 0.044 +3 -1.1415668704E+02 2.0000E+00 6.713E-03 0.016 +4 -1.1415672228E+02 2.0000E+00 3.147E-03 0.015 5 -1.1415673202E+02 2.0000E+00 6.239E-04 0.015 6 -1.1415673257E+02 2.0000E+00 8.189E-05 0.014 -7 -1.1415673259E+02 2.0000E+00 2.178E-05 0.016 -8 -1.1415673259E+02 2.0000E+00 9.696E-06 0.014 -9 -1.1415673259E+02 2.0000E+00 6.346E-06 0.014 +7 -1.1415673259E+02 2.0000E+00 2.178E-05 0.105 +8 -1.1415673259E+02 2.0000E+00 9.696E-06 0.226 +9 -1.1415673259E+02 2.0000E+00 6.346E-06 0.099 10 -1.1415673259E+02 2.0000E+00 7.350E-07 0.014 Total number of SCF: 10 ==================================================================== @@ -112,19 +113,19 @@ Total free energy : -2.2831346519E+02 (Ha) Band structure energy : -1.3231552905E+00 (Ha) Exchange correlation energy : -3.7789455426E+01 (Ha) Self and correction energy : -2.3119981307E+02 (Ha) --Entropy*kb*T : -1.9174532536E-08 (Ha) +-Entropy*kb*T : -1.9174532537E-08 (Ha) Fermi level : 2.0045718310E+00 (Ha) vdWDF energy : 9.0239198169E-02 (Ha) RMS force : 1.2372169884E+00 (Ha/Bohr) Maximum force : 1.2372169884E+00 (Ha/Bohr) -Time for force calculation : 0.127 (sec) +Time for force calculation : 0.123 (sec) Pressure : 1.5503415577E+04 (GPa) Maximum stress : 1.5623309313E+04 (GPa) Time for stress calculation : 0.213 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.625 sec +Total walltime : 1.109 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout index 727ad5f1..693ab6ae 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:17:15 2023 * +* Start time: Mon Jun 24 20:14:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,24 +91,25 @@ Pseudocharge radii of atom type 1 : 6.54 6.54 6.51 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1019.56 MB Estimated memory per processor : 10.62 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1336364051E+02 4.4445E-01 6.249E-02 4.209 -2 -1.1336856840E+02 1.4812E-01 3.706E-02 1.054 -3 -1.1337096244E+02 1.0165E-02 8.834E-03 1.045 -4 -1.1337104291E+02 9.7088E-02 3.978E-03 1.041 -5 -1.1337105963E+02 1.3547E-01 1.658E-03 1.034 -6 -1.1337106239E+02 1.2531E-01 3.467E-04 1.031 -7 -1.1337106332E+02 1.3094E-01 2.443E-04 1.029 -8 -1.1337106402E+02 1.3526E-01 1.364E-04 1.029 -9 -1.1337106439E+02 1.3978E-01 4.136E-05 1.030 -10 -1.1337106440E+02 1.4021E-01 1.245E-05 1.029 -11 -1.1337106440E+02 1.3993E-01 6.231E-06 1.027 -12 -1.1337106440E+02 1.4006E-01 4.426E-06 1.055 -13 -1.1337106440E+02 1.3996E-01 1.504E-06 1.027 -14 -1.1337106440E+02 1.3991E-01 7.397E-07 1.027 +1 -1.1336364051E+02 4.4445E-01 6.249E-02 4.689 +2 -1.1336856840E+02 1.4812E-01 3.706E-02 1.150 +3 -1.1337096244E+02 1.0165E-02 8.834E-03 1.149 +4 -1.1337104291E+02 9.7088E-02 3.978E-03 1.150 +5 -1.1337105963E+02 1.3547E-01 1.658E-03 1.179 +6 -1.1337106239E+02 1.2531E-01 3.467E-04 1.150 +7 -1.1337106332E+02 1.3094E-01 2.443E-04 1.139 +8 -1.1337106402E+02 1.3526E-01 1.364E-04 1.126 +9 -1.1337106439E+02 1.3978E-01 4.136E-05 1.127 +10 -1.1337106440E+02 1.4021E-01 1.245E-05 1.127 +11 -1.1337106440E+02 1.3993E-01 6.231E-06 1.124 +12 -1.1337106440E+02 1.4006E-01 4.426E-06 1.121 +13 -1.1337106440E+02 1.3996E-01 1.504E-06 1.123 +14 -1.1337106440E+02 1.3991E-01 7.397E-07 1.125 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -123,14 +124,14 @@ Fermi level : 1.8100210154E+00 (Ha) vdWDF energy : 9.1532788899E-02 (Ha) RMS force : 4.1658856063E-01 (Ha/Bohr) Maximum force : 4.1658856063E-01 (Ha/Bohr) -Time for force calculation : 0.145 (sec) +Time for force calculation : 0.144 (sec) Pressure : 2.1738489398E+04 (GPa) Maximum stress : 2.2625074130E+04 (GPa) -Time for stress calculation : 0.322 (sec) +Time for stress calculation : 0.299 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.782 sec +Total walltime : 20.649 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout index 504f550d..bd2925f4 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:01:48 2023 * +* Start time: Mon Jun 24 19:49:08 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,24 +91,25 @@ Pseudocharge radii of atom type 1 : 6.85 6.85 6.82 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 69.47 MB Estimated memory per processor : 1.45 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1336370541E+02 4.4445E-01 6.190E-02 2.451 -2 -1.1336863512E+02 1.4812E-01 3.657E-02 0.607 -3 -1.1337102780E+02 1.1731E-02 8.680E-03 0.609 -4 -1.1337111117E+02 9.7900E-02 3.892E-03 0.606 -5 -1.1337112770E+02 1.3553E-01 1.629E-03 0.607 -6 -1.1337113051E+02 1.2549E-01 3.377E-04 0.607 -7 -1.1337113142E+02 1.3107E-01 2.351E-04 0.607 -8 -1.1337113208E+02 1.3515E-01 1.325E-04 0.605 -9 -1.1337113246E+02 1.3978E-01 3.897E-05 0.606 -10 -1.1337113246E+02 1.4001E-01 1.038E-05 0.632 -11 -1.1337113246E+02 1.3984E-01 5.854E-06 0.603 -12 -1.1337113246E+02 1.3994E-01 3.404E-06 0.630 -13 -1.1337113246E+02 1.3986E-01 1.315E-06 0.604 -14 -1.1337113246E+02 1.3982E-01 5.888E-07 0.603 +1 -1.1336370541E+02 4.4445E-01 6.190E-02 2.658 +2 -1.1336863512E+02 1.4812E-01 3.657E-02 0.658 +3 -1.1337102780E+02 1.1731E-02 8.680E-03 0.655 +4 -1.1337111117E+02 9.7900E-02 3.892E-03 0.655 +5 -1.1337112770E+02 1.3553E-01 1.629E-03 0.656 +6 -1.1337113051E+02 1.2549E-01 3.377E-04 0.659 +7 -1.1337113142E+02 1.3107E-01 2.351E-04 0.658 +8 -1.1337113208E+02 1.3515E-01 1.325E-04 0.654 +9 -1.1337113246E+02 1.3978E-01 3.897E-05 0.672 +10 -1.1337113246E+02 1.4001E-01 1.038E-05 0.653 +11 -1.1337113246E+02 1.3984E-01 5.854E-06 0.656 +12 -1.1337113246E+02 1.3994E-01 3.404E-06 0.653 +13 -1.1337113246E+02 1.3986E-01 1.315E-06 0.653 +14 -1.1337113246E+02 1.3982E-01 5.888E-07 0.650 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -123,14 +124,14 @@ Fermi level : 1.8100225504E+00 (Ha) vdWDF energy : 9.1537414459E-02 (Ha) RMS force : 4.1622918820E-01 (Ha/Bohr) Maximum force : 4.1622918820E-01 (Ha/Bohr) -Time for force calculation : 0.170 (sec) +Time for force calculation : 0.166 (sec) Pressure : 2.1738462188E+04 (GPa) Maximum stress : 2.2624982675E+04 (GPa) -Time for stress calculation : 0.324 (sec) +Time for stress calculation : 0.325 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 11.096 sec +Total walltime : 11.964 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic index 1d98467c..70390acb 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic @@ -13,5 +13,5 @@ Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) 1.4548251577E-01 Stress (GPa): -2.1250193765E+04 5.3056477580E+03 -9.5244962183E+00 - 5.3056477580E+03 -2.1340210124E+04 9.0463852514E+00 - -9.5244962183E+00 9.0463852514E+00 -2.2624982675E+04 + 5.3056477580E+03 -2.1340210124E+04 9.0463852515E+00 + -9.5244962183E+00 9.0463852515E+00 -2.2624982675E+04 diff --git a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout index 3ba33019..0a414f2a 100644 --- a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout +++ b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:58:33 2023 * +* Start time: Mon Jun 24 20:03:45 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,21 +89,22 @@ Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.45 GB Estimated memory per processor : 15.48 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1577686090E+02 6.6667E-01 1.066E-01 7.820 -2 -1.1409905870E+02 6.6496E-01 5.352E-02 2.701 -3 -1.1408248516E+02 6.6659E-01 2.571E-02 2.691 -4 -1.1408393435E+02 6.6667E-01 4.973E-03 2.704 -5 -1.1408823247E+02 6.6667E-01 1.098E-03 2.718 +1 -1.1577686090E+02 6.6667E-01 1.066E-01 7.768 +2 -1.1409905870E+02 6.6496E-01 5.352E-02 2.702 +3 -1.1408248516E+02 6.6659E-01 2.571E-02 2.688 +4 -1.1408393435E+02 6.6667E-01 4.973E-03 2.698 +5 -1.1408823247E+02 6.6667E-01 1.098E-03 2.694 6 -1.1408815108E+02 6.6667E-01 4.575E-04 2.695 -7 -1.1408821144E+02 6.6667E-01 6.617E-05 2.700 -8 -1.1408820881E+02 6.6667E-01 2.830E-05 2.697 -9 -1.1408821273E+02 6.6667E-01 8.800E-06 2.697 -10 -1.1408821393E+02 6.6667E-01 1.197E-06 2.703 -11 -1.1408821330E+02 6.6667E-01 6.120E-07 2.685 +7 -1.1408821144E+02 6.6667E-01 6.617E-05 2.699 +8 -1.1408820881E+02 6.6667E-01 2.830E-05 2.695 +9 -1.1408821273E+02 6.6667E-01 8.800E-06 2.688 +10 -1.1408821393E+02 6.6667E-01 1.197E-06 2.005 +11 -1.1408821330E+02 6.6667E-01 6.120E-07 2.718 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -124,7 +125,7 @@ Time for stress calculation : 0.217 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 35.414 sec +Total walltime : 37.003 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout index ef4ad44c..0898254a 100644 --- a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout +++ b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:12 2023 * +* Start time: Mon Jun 24 19:44:48 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,21 +89,22 @@ Pseudocharge radii of atom type 1 : 7.02 7.02 7.02 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 156.53 MB Estimated memory per processor : 3.26 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1577668002E+02 6.6667E-01 1.023E-01 0.557 -2 -1.1409867325E+02 6.6495E-01 4.915E-02 0.250 -3 -1.1408221008E+02 6.6658E-01 2.448E-02 0.247 -4 -1.1408328679E+02 6.6667E-01 3.218E-03 0.278 -5 -1.1408784822E+02 6.6667E-01 8.610E-04 0.249 -6 -1.1408780990E+02 6.6667E-01 4.165E-04 0.249 -7 -1.1408782633E+02 6.6667E-01 5.143E-05 0.248 -8 -1.1408781748E+02 6.6667E-01 2.274E-05 0.281 -9 -1.1408782049E+02 6.6667E-01 7.743E-06 0.248 -10 -1.1408782170E+02 6.6667E-01 2.057E-06 0.258 -11 -1.1408782157E+02 6.6667E-01 6.859E-07 0.249 +1 -1.1577668002E+02 6.6667E-01 1.023E-01 0.606 +2 -1.1409867325E+02 6.6495E-01 4.915E-02 0.268 +3 -1.1408221008E+02 6.6658E-01 2.448E-02 0.264 +4 -1.1408328679E+02 6.6667E-01 3.218E-03 0.267 +5 -1.1408784822E+02 6.6667E-01 8.610E-04 0.266 +6 -1.1408780990E+02 6.6667E-01 4.165E-04 0.265 +7 -1.1408782633E+02 6.6667E-01 5.143E-05 0.264 +8 -1.1408781748E+02 6.6667E-01 2.274E-05 0.265 +9 -1.1408782049E+02 6.6667E-01 7.743E-06 0.264 +10 -1.1408782170E+02 6.6667E-01 2.057E-06 0.266 +11 -1.1408782157E+02 6.6667E-01 6.859E-07 0.263 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -117,14 +118,14 @@ Self and correction energy : -2.4219100039E+02 (Ha) Fermi level : 1.8503638375E+00 (Ha) RMS force : 6.6888284865E-01 (Ha/Bohr) Maximum force : 6.6888284865E-01 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Time for force calculation : 0.037 (sec) Pressure : 2.2698853929E+04 (GPa) Maximum stress : 2.2777374352E+04 (GPa) -Time for stress calculation : 0.157 (sec) +Time for stress calculation : 0.158 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.428 sec +Total walltime : 3.614 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout index 5b6bacef..3f235e41 100644 --- a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:57:45 2023 * +* Start time: Mon Jun 24 20:02:58 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -74,6 +74,7 @@ NP_BAND_PARAL: 16 NP_DOMAIN_PARAL: 1 1 1 NP_DOMAIN_PHI_PARAL: 4 4 6 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -91,21 +92,22 @@ Pseudocharge radii of atom type 1 : 6.55 6.55 6.55 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 866.13 MB Estimated memory per processor : 9.02 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1581222699E+02 6.6667E-01 1.025E-01 10.363 -2 -1.1415640229E+02 6.6475E-01 4.486E-02 4.015 -3 -1.1414139334E+02 6.6663E-01 2.272E-02 3.537 -4 -1.1414213547E+02 6.6667E-01 2.298E-03 3.541 -5 -1.1414621423E+02 6.6667E-01 6.569E-04 3.546 -6 -1.1414622538E+02 6.6667E-01 2.795E-04 3.644 -7 -1.1414623533E+02 6.6667E-01 3.083E-05 3.531 -8 -1.1414622850E+02 6.6667E-01 1.780E-05 3.551 -9 -1.1414622895E+02 6.6667E-01 4.718E-06 3.539 -10 -1.1414623037E+02 6.6667E-01 1.633E-06 3.530 -11 -1.1414623014E+02 6.6667E-01 3.435E-07 3.543 +1 -1.1581222699E+02 6.6667E-01 1.025E-01 10.336 +2 -1.1415640229E+02 6.6475E-01 4.486E-02 3.535 +3 -1.1414139334E+02 6.6663E-01 2.272E-02 3.561 +4 -1.1414213547E+02 6.6667E-01 2.298E-03 3.540 +5 -1.1414621423E+02 6.6667E-01 6.569E-04 3.534 +6 -1.1414622538E+02 6.6667E-01 2.795E-04 3.529 +7 -1.1414623533E+02 6.6667E-01 3.083E-05 3.536 +8 -1.1414622850E+02 6.6667E-01 1.780E-05 3.553 +9 -1.1414622895E+02 6.6667E-01 4.718E-06 3.531 +10 -1.1414623037E+02 6.6667E-01 1.633E-06 3.550 +11 -1.1414623014E+02 6.6667E-01 3.435E-07 3.529 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -122,11 +124,11 @@ Maximum force : 6.6327521947E-01 (Ha/Bohr) Time for force calculation : 0.088 (sec) Pressure : 2.2635142210E+04 (GPa) Maximum stress : 2.2713166839E+04 (GPa) -Time for stress calculation : 0.268 (sec) +Time for stress calculation : 0.266 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 47.011 sec +Total walltime : 46.393 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic index 5e5c8e32..882280f7 100644 --- a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of Fe: 0.5200000000 0.5100000000 0.4900000000 Total free energy (Ha): -2.282924602888980E+02 Atomic forces (Ha/Bohr): - 6.0460661568E-01 1.9285338694E-01 -1.9285338522E-01 - -6.0460661568E-01 -1.9285338694E-01 1.9285338522E-01 + 6.0460661567E-01 1.9285338694E-01 -1.9285338521E-01 + -6.0460661567E-01 -1.9285338694E-01 1.9285338521E-01 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) 6.1947872350E-01 6.2020262425E-01 Stress (GPa): - -2.2479092958E+04 3.3254779930E+00 -3.3254876516E+00 - 3.3254779930E+00 -2.2713166839E+04 -9.2923935046E+00 - -3.3254876516E+00 -9.2923935046E+00 -2.2713166832E+04 + -2.2479092958E+04 3.3254779929E+00 -3.3254876515E+00 + 3.3254779929E+00 -2.2713166839E+04 -9.2923935053E+00 + -3.3254876515E+00 -9.2923935053E+00 -2.2713166832E+04 diff --git a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout index f43e4eeb..82689e99 100644 --- a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:05 2023 * +* Start time: Mon Jun 24 19:44:40 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -74,6 +74,7 @@ NP_BAND_PARAL: 8 NP_DOMAIN_PARAL: 1 1 1 NP_DOMAIN_PHI_PARAL: 2 2 2 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -91,21 +92,22 @@ Pseudocharge radii of atom type 1 : 7.18 7.18 7.18 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 91.22 MB Estimated memory per processor : 1.90 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1581220241E+02 6.6665E-01 1.014E-01 0.813 -2 -1.1415628885E+02 6.6090E-01 4.438E-02 0.312 -3 -1.1414120623E+02 6.6658E-01 2.172E-02 0.310 -4 -1.1414216769E+02 6.6667E-01 2.258E-03 0.313 -5 -1.1414611210E+02 6.6667E-01 6.242E-04 0.312 -6 -1.1414612715E+02 6.6667E-01 2.809E-04 0.311 -7 -1.1414613671E+02 6.6667E-01 4.863E-05 0.311 -8 -1.1414613101E+02 6.6667E-01 1.901E-05 0.310 -9 -1.1414613040E+02 6.6667E-01 5.006E-06 0.310 -10 -1.1414613173E+02 6.6667E-01 1.818E-06 0.309 -11 -1.1414613177E+02 6.6667E-01 7.442E-07 0.310 +1 -1.1581220241E+02 6.6665E-01 1.014E-01 0.919 +2 -1.1415628885E+02 6.6090E-01 4.438E-02 0.327 +3 -1.1414120623E+02 6.6658E-01 2.172E-02 0.356 +4 -1.1414216769E+02 6.6667E-01 2.258E-03 0.341 +5 -1.1414611210E+02 6.6667E-01 6.242E-04 0.325 +6 -1.1414612715E+02 6.6667E-01 2.809E-04 0.356 +7 -1.1414613671E+02 6.6667E-01 4.863E-05 0.334 +8 -1.1414613101E+02 6.6667E-01 1.901E-05 0.321 +9 -1.1414613040E+02 6.6667E-01 5.006E-06 0.322 +10 -1.1414613173E+02 6.6667E-01 1.818E-06 0.323 +11 -1.1414613177E+02 6.6667E-01 7.442E-07 0.322 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -119,14 +121,14 @@ Self and correction energy : -2.4219100039E+02 (Ha) Fermi level : 1.8450770707E+00 (Ha) RMS force : 6.6518934461E-01 (Ha/Bohr) Maximum force : 6.6518934461E-01 (Ha/Bohr) -Time for force calculation : 0.044 (sec) +Time for force calculation : 0.045 (sec) Pressure : 2.2634320372E+04 (GPa) Maximum stress : 2.2712487551E+04 (GPa) -Time for stress calculation : 0.209 (sec) +Time for stress calculation : 0.210 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.302 sec +Total walltime : 4.668 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic index 62ba9829..ef0716cc 100644 --- a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic @@ -12,6 +12,6 @@ Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) 6.3651458737E-01 6.4365928059E-01 Stress (GPa): - -2.2477986013E+04 3.5120862451E+00 -3.5120861641E+00 - 3.5120862451E+00 -2.2712487551E+04 -9.4229283566E+00 - -3.5120861641E+00 -9.4229283566E+00 -2.2712487551E+04 + -2.2477986013E+04 3.5120862452E+00 -3.5120861642E+00 + 3.5120862452E+00 -2.2712487551E+04 -9.4229283570E+00 + -3.5120861642E+00 -9.4229283570E+00 -2.2712487551E+04 diff --git a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout index 9ee26a71..bd54b714 100644 --- a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout +++ b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:55:09 2023 * +* Start time: Mon Jun 24 20:00:17 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,22 +91,23 @@ Pseudocharge radii of atom type 1 : 6.42 6.42 6.39 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 337.87 MB Estimated memory per processor : 3.52 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1571092668E+02 8.9170E-10 1.944E-01 2.574 -2 -1.1416156139E+02 7.6476E-10 1.250E-01 0.954 +1 -1.1571092668E+02 8.9170E-10 1.944E-01 2.556 +2 -1.1416156139E+02 7.6476E-10 1.250E-01 0.937 3 -1.1415222344E+02 3.4310E-10 4.561E-02 0.865 -4 -1.1415450010E+02 -3.1053E-11 5.408E-03 0.852 -5 -1.1415788487E+02 -3.2792E-11 1.854E-03 0.850 -6 -1.1415802288E+02 -1.9798E-11 5.449E-04 0.865 -7 -1.1415806287E+02 -6.0547E-12 1.275E-04 0.844 -8 -1.1415806866E+02 -1.8418E-12 6.367E-05 0.864 -9 -1.1415806903E+02 -2.1712E-13 2.086E-05 0.839 -10 -1.1415806942E+02 1.8634E-13 4.939E-06 0.855 -11 -1.1415806974E+02 1.7972E-13 2.488E-06 0.824 -12 -1.1415806980E+02 3.9398E-14 9.380E-07 0.832 +4 -1.1415450010E+02 -3.1053E-11 5.408E-03 0.849 +5 -1.1415788487E+02 -3.2792E-11 1.854E-03 0.849 +6 -1.1415802288E+02 -1.9798E-11 5.449E-04 0.848 +7 -1.1415806287E+02 -6.0547E-12 1.275E-04 0.843 +8 -1.1415806866E+02 -1.8418E-12 6.367E-05 0.839 +9 -1.1415806903E+02 -2.1712E-13 2.086E-05 0.835 +10 -1.1415806942E+02 1.8634E-13 4.939E-06 0.832 +11 -1.1415806974E+02 1.7972E-13 2.488E-06 0.827 +12 -1.1415806980E+02 3.9398E-14 9.380E-07 0.820 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -120,14 +121,14 @@ Self and correction energy : -2.4173788440E+02 (Ha) Fermi level : 1.8091110268E+00 (Ha) RMS force : 9.5947867078E-01 (Ha/Bohr) Maximum force : 9.5947867078E-01 (Ha/Bohr) -Time for force calculation : 0.061 (sec) +Time for force calculation : 0.062 (sec) Pressure : 2.2093232010E+04 (GPa) Maximum stress : 2.2380163933E+04 (GPa) Time for stress calculation : 0.245 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.122 sec +Total walltime : 13.739 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout index 17177928..c0b6be7e 100644 --- a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout +++ b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:55:24 2023 * +* Start time: Mon Jun 24 19:43:55 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,22 +91,23 @@ Pseudocharge radii of atom type 1 : 6.59 6.59 6.56 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 74.52 MB Estimated memory per processor : 1.55 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1571204914E+02 1.3367E-09 1.581E-01 0.882 -2 -1.1416117802E+02 1.1473E-09 9.846E-02 0.303 -3 -1.1415215024E+02 5.0129E-10 3.417E-02 0.282 -4 -1.1415476843E+02 -3.2831E-11 3.837E-03 0.273 -5 -1.1415759640E+02 -4.9263E-11 9.505E-04 0.280 -6 -1.1415783380E+02 -2.9141E-11 3.980E-04 0.283 -7 -1.1415785646E+02 -6.5204E-12 6.617E-05 0.271 -8 -1.1415786729E+02 -1.3908E-12 3.122E-05 0.270 -9 -1.1415786688E+02 1.2128E-13 9.544E-06 0.271 -10 -1.1415786761E+02 3.2725E-13 2.974E-06 0.268 -11 -1.1415786764E+02 2.0664E-13 1.308E-06 0.270 -12 -1.1415786774E+02 7.5903E-14 7.448E-07 0.265 +1 -1.1571204914E+02 1.3367E-09 1.581E-01 0.968 +2 -1.1416117802E+02 1.1473E-09 9.846E-02 0.325 +3 -1.1415215024E+02 5.0127E-10 3.417E-02 0.307 +4 -1.1415476843E+02 -3.2841E-11 3.837E-03 0.299 +5 -1.1415759640E+02 -4.9253E-11 9.505E-04 0.299 +6 -1.1415783380E+02 -2.9150E-11 3.980E-04 0.298 +7 -1.1415785646E+02 -6.5331E-12 6.617E-05 0.298 +8 -1.1415786729E+02 -1.3817E-12 3.122E-05 0.296 +9 -1.1415786688E+02 1.2169E-13 9.544E-06 0.293 +10 -1.1415786761E+02 3.1390E-13 2.974E-06 0.292 +11 -1.1415786764E+02 1.9085E-13 1.308E-06 0.291 +12 -1.1415786774E+02 8.1318E-14 7.448E-07 0.289 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -120,14 +121,14 @@ Self and correction energy : -2.4173788382E+02 (Ha) Fermi level : 1.8084950916E+00 (Ha) RMS force : 9.5908927047E-01 (Ha/Bohr) Maximum force : 9.5908927047E-01 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.040 (sec) Pressure : 2.2091877814E+04 (GPa) Maximum stress : 2.2380756201E+04 (GPa) -Time for stress calculation : 0.189 (sec) +Time for stress calculation : 0.190 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.582 sec +Total walltime : 5.012 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic index 86a7518d..b4d837eb 100644 --- a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic +++ b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic @@ -4,13 +4,13 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.283157354893059E+02 +Total free energy (Ha): -2.283157354893060E+02 Atomic forces (Ha/Bohr): 8.0738566046E-01 3.7396714219E-01 -3.5795139414E-01 -8.0738566046E-01 -3.7396714219E-01 3.5795139414E-01 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - -2.3357746734E-07 - -2.8159625959E-07 + -2.3357746354E-07 + -2.8159625686E-07 Stress (GPa): -2.1918921013E+04 1.3932483381E+03 -5.1023449872E+01 1.3932483381E+03 -2.1975956230E+04 -1.2676369657E+02 diff --git a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout index 36b0d361..45e1ed3b 100644 --- a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout +++ b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:55:23 2023 * +* Start time: Mon Jun 24 20:00:32 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,26 +89,27 @@ Pseudocharge radii of atom type 1 : 6.33 6.33 6.33 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 3.44 GB Estimated memory per processor : 36.70 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1576268182E+02 6.6667E-01 1.842E-01 22.003 -2 -1.1406887917E+02 6.6292E-01 1.109E-01 8.201 -3 -1.1405453329E+02 6.6667E-01 3.469E-02 7.720 -4 -1.1405991189E+02 6.6667E-01 6.402E-03 7.687 -5 -1.1406398621E+02 6.6667E-01 2.017E-03 8.255 -6 -1.1406424523E+02 6.6667E-01 8.504E-04 7.693 -7 -1.1406433073E+02 6.6667E-01 2.402E-04 7.701 -8 -1.1406438793E+02 6.6667E-01 1.285E-04 7.685 -9 -1.1406440542E+02 6.6667E-01 5.342E-05 7.685 -10 -1.1406441700E+02 6.6667E-01 3.484E-05 7.681 -11 -1.1406441512E+02 6.6667E-01 1.778E-05 7.697 -12 -1.1406441944E+02 6.6667E-01 1.160E-05 7.679 -13 -1.1406441802E+02 6.6667E-01 4.984E-06 7.707 -14 -1.1406441863E+02 6.6667E-01 1.874E-06 7.689 -15 -1.1406441856E+02 6.6667E-01 1.240E-06 7.694 -16 -1.1406441848E+02 6.6667E-01 5.625E-07 7.685 +1 -1.1576268182E+02 6.6667E-01 1.842E-01 22.035 +2 -1.1406887917E+02 6.6292E-01 1.109E-01 8.238 +3 -1.1405453329E+02 6.6667E-01 3.469E-02 7.704 +4 -1.1405991189E+02 6.6667E-01 6.402E-03 7.735 +5 -1.1406398621E+02 6.6667E-01 2.017E-03 7.683 +6 -1.1406424523E+02 6.6667E-01 8.504E-04 11.882 +7 -1.1406433073E+02 6.6667E-01 2.402E-04 7.293 +8 -1.1406438793E+02 6.6667E-01 1.285E-04 7.647 +9 -1.1406440542E+02 6.6667E-01 5.342E-05 7.223 +10 -1.1406441700E+02 6.6667E-01 3.484E-05 7.696 +11 -1.1406441512E+02 6.6667E-01 1.778E-05 7.435 +12 -1.1406441944E+02 6.6667E-01 1.160E-05 7.680 +13 -1.1406441802E+02 6.6667E-01 4.984E-06 7.712 +14 -1.1406441863E+02 6.6667E-01 1.874E-06 7.681 +15 -1.1406441856E+02 6.6667E-01 1.240E-06 7.710 +16 -1.1406441848E+02 6.6667E-01 5.625E-07 7.561 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -122,14 +123,14 @@ Self and correction energy : -2.4219100594E+02 (Ha) Fermi level : 1.8537280160E+00 (Ha) RMS force : 6.6920869600E-01 (Ha/Bohr) Maximum force : 6.6920869600E-01 (Ha/Bohr) -Time for force calculation : 0.142 (sec) +Time for force calculation : 0.143 (sec) Pressure : 2.2592303359E+04 (GPa) Maximum stress : 2.2631358862E+04 (GPa) -Time for stress calculation : 0.399 (sec) +Time for stress calculation : 0.388 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 139.497 sec +Total walltime : 144.485 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout index c08e4793..006c79f4 100644 --- a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout +++ b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:55:32 2023 * +* Start time: Mon Jun 24 19:44:03 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,26 +89,27 @@ Pseudocharge radii of atom type 1 : 6.46 6.46 6.46 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 776.98 MB Estimated memory per processor : 16.19 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1576250005E+02 6.6667E-01 1.582E-01 3.985 -2 -1.1406685709E+02 6.6270E-01 9.259E-02 1.771 -3 -1.1405431049E+02 6.6667E-01 2.846E-02 1.662 -4 -1.1405991392E+02 6.6667E-01 4.896E-03 1.661 -5 -1.1406371355E+02 6.6667E-01 1.560E-03 1.668 -6 -1.1406406104E+02 6.6667E-01 7.680E-04 1.696 -7 -1.1406412141E+02 6.6667E-01 1.953E-04 1.679 -8 -1.1406421141E+02 6.6667E-01 9.904E-05 1.662 -9 -1.1406422155E+02 6.6667E-01 4.655E-05 1.661 -10 -1.1406423607E+02 6.6667E-01 2.918E-05 1.664 -11 -1.1406423102E+02 6.6667E-01 1.494E-05 1.662 -12 -1.1406423665E+02 6.6667E-01 7.599E-06 1.665 -13 -1.1406423547E+02 6.6667E-01 3.262E-06 1.679 -14 -1.1406423569E+02 6.6667E-01 3.250E-06 1.666 -15 -1.1406423539E+02 6.6667E-01 1.748E-06 1.671 -16 -1.1406423538E+02 6.6667E-01 8.949E-07 1.676 +1 -1.1576250005E+02 6.6667E-01 1.582E-01 4.572 +2 -1.1406685709E+02 6.6270E-01 9.259E-02 2.025 +3 -1.1405431049E+02 6.6667E-01 2.846E-02 1.902 +4 -1.1405991392E+02 6.6667E-01 4.896E-03 1.902 +5 -1.1406371355E+02 6.6667E-01 1.560E-03 1.901 +6 -1.1406406104E+02 6.6667E-01 7.680E-04 1.899 +7 -1.1406412141E+02 6.6667E-01 1.953E-04 1.897 +8 -1.1406421141E+02 6.6667E-01 9.904E-05 1.899 +9 -1.1406422155E+02 6.6667E-01 4.655E-05 1.902 +10 -1.1406423607E+02 6.6667E-01 2.918E-05 1.898 +11 -1.1406423102E+02 6.6667E-01 1.494E-05 1.897 +12 -1.1406423665E+02 6.6667E-01 7.599E-06 1.895 +13 -1.1406423547E+02 6.6667E-01 3.262E-06 1.891 +14 -1.1406423569E+02 6.6667E-01 3.250E-06 1.899 +15 -1.1406423539E+02 6.6667E-01 1.748E-06 1.896 +16 -1.1406423538E+02 6.6667E-01 8.949E-07 1.897 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -122,14 +123,14 @@ Self and correction energy : -2.4219100796E+02 (Ha) Fermi level : 1.8533782210E+00 (Ha) RMS force : 6.6906428538E-01 (Ha/Bohr) Maximum force : 6.6906428538E-01 (Ha/Bohr) -Time for force calculation : 0.057 (sec) +Time for force calculation : 0.062 (sec) Pressure : 2.2592388855E+04 (GPa) Maximum stress : 2.2631812183E+04 (GPa) -Time for stress calculation : 0.205 (sec) +Time for stress calculation : 0.209 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 29.559 sec +Total walltime : 33.709 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout index 68c12d59..fceae35e 100644 --- a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout +++ b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 19:25:27 2023 * +* Start time: Mon Jun 24 20:15:04 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,58 +87,58 @@ Pseudocharge radii of atom type 1 : 8.00 8.00 8.00 (x, y, z dir) Number of atoms of type 1 : 3 Estimated total memory usage : 637.90 MB Estimated memory per processor : 6.64 MB +WARNING: Atoms are too close to boundary for b calculation. ====================================================================================================================== Self Consistent Field (SCF#1) ====================================================================================================================== Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) -1 -1.2539538190E+02 7.7458E+00, 1.5928E-02, -2.3177E-04, 2.0612E+00 9.788E-02 1.108 -2 -1.2553978491E+02 1.6642E+00, 3.2808E-04, -8.3173E-05, 6.9080E-02 2.641E-01 0.187 -3 -1.2534535524E+02 7.8709E+00, -2.9352E-03, -2.5556E-06, 1.5424E+00 4.885E-02 0.189 -4 -1.2534106476E+02 7.5465E+00, 1.2903E-02, 2.9051E-05, 1.7604E+00 3.242E-02 0.189 -5 -1.2534221375E+02 8.1567E+00, -5.5487E-02, 5.7003E-05, 1.7785E+00 2.772E-02 0.189 -6 -1.2534429682E+02 8.3451E+00, 4.3112E-01, 1.0697E-04, 1.9961E+00 3.253E-02 0.185 -7 -1.2534301204E+02 8.3421E+00, -8.5073E-02, 7.9236E-05, 1.8906E+00 1.152E-02 0.188 -8 -1.2534314544E+02 8.3739E+00, -4.7478E-03, 1.9192E-04, 1.9093E+00 5.951E-03 0.189 -9 -1.2534325392E+02 8.4534E+00, 6.3228E-04, 1.0162E-04, 1.9582E+00 5.435E-03 0.188 -10 -1.2534332885E+02 8.5484E+00, 3.6609E-03, 1.9344E-04, 2.0192E+00 5.352E-03 0.239 -11 -1.2534344665E+02 8.7132E+00, -1.6909E-03, 9.1301E-05, 2.1680E+00 5.563E-03 0.182 -12 -1.2534342761E+02 8.7492E+00, 1.5778E-02, 1.7138E-04, 2.1902E+00 4.172E-03 0.187 -13 -1.2534346937E+02 8.7781E+00, -3.2151E-03, 1.9080E-04, 2.1917E+00 1.971E-03 0.181 -14 -1.2534347574E+02 8.7809E+00, 6.4019E-03, 2.1002E-04, 2.1960E+00 1.929E-03 0.183 -15 -1.2534345472E+02 8.7763E+00, 7.8819E-04, 2.3016E-04, 2.1892E+00 1.887E-03 0.181 -16 -1.2534343822E+02 8.7936E+00, 8.6781E-03, 2.2833E-04, 2.1955E+00 1.959E-03 0.191 -17 -1.2534342187E+02 8.7871E+00, -1.8371E-02, 1.5846E-04, 2.2044E+00 1.510E-03 0.183 -18 -1.2534340859E+02 8.8135E+00, 9.9162E-03, 1.0197E-04, 2.2303E+00 1.496E-03 0.196 -19 -1.2534341041E+02 8.8050E+00, 8.4389E-03, 1.0332E-04, 2.2259E+00 1.298E-03 0.182 -20 -1.2534340764E+02 8.8130E+00, 9.5929E-03, 1.0630E-04, 2.2286E+00 1.366E-03 0.192 -21 -1.2534342128E+02 8.8118E+00, 1.4231E-02, 1.3843E-04, 2.2312E+00 1.209E-03 0.181 -22 -1.2534340134E+02 8.8146E+00, 7.3130E-03, 1.1145E-04, 2.2224E+00 8.359E-04 0.183 -23 -1.2534340207E+02 8.8055E+00, -5.1845E-03, 2.7716E-04, 2.2204E+00 7.410E-04 0.181 -24 -1.2534342994E+02 8.8244E+00, -3.0140E-03, 1.8230E-04, 2.2366E+00 2.898E-04 0.181 -25 -1.2534343508E+02 8.8231E+00, -3.9289E-03, 3.1675E-04, 2.2397E+00 1.576E-04 0.182 -26 -1.2534343356E+02 8.8226E+00, -4.5342E-03, 1.5881E-04, 2.2422E+00 1.531E-04 0.182 -27 -1.2534343622E+02 8.8212E+00, -3.3907E-03, 5.2292E-04, 2.2522E+00 1.692E-04 0.181 -28 -1.2534343572E+02 8.8222E+00, -1.9859E-03, 2.9845E-04, 2.2571E+00 1.111E-04 0.211 -29 -1.2534343527E+02 8.8222E+00, -2.7564E-03, 7.3512E-04, 2.2658E+00 1.138E-04 0.183 -30 -1.2534343548E+02 8.8232E+00, -3.0764E-03, -7.8526E-05, 2.2690E+00 9.963E-05 0.180 -Total number of SCF: 30 +1 -1.2539537894E+02 7.7458E+00, 1.5846E-02, -2.3155E-04, 2.0612E+00 9.788E-02 1.067 +2 -1.2553974123E+02 1.6641E+00, 3.2523E-04, -8.3509E-05, 6.9103E-02 2.641E-01 0.187 +3 -1.2534472001E+02 7.8733E+00, -2.9049E-03, 3.7270E-06, 1.5416E+00 4.885E-02 0.191 +4 -1.2533977662E+02 7.5497E+00, 1.2769E-02, 3.4630E-05, 1.7592E+00 3.242E-02 0.189 +5 -1.2534193699E+02 8.1565E+00, -5.4914E-02, 5.2720E-05, 1.7798E+00 2.767E-02 0.187 +6 -1.2534427408E+02 8.3457E+00, 4.2990E-01, 1.0708E-04, 1.9961E+00 3.241E-02 0.189 +7 -1.2534301076E+02 8.3429E+00, -8.5201E-02, 6.1963E-05, 1.8912E+00 1.152E-02 0.187 +8 -1.2534314355E+02 8.3750E+00, -4.6604E-03, 2.0992E-04, 1.9099E+00 5.936E-03 0.186 +9 -1.2534325339E+02 8.4542E+00, 6.1116E-04, 9.5659E-05, 1.9587E+00 5.415E-03 0.187 +10 -1.2534332894E+02 8.5486E+00, 3.6793E-03, 2.0005E-04, 2.0197E+00 5.352E-03 0.186 +11 -1.2534344501E+02 8.7128E+00, -1.8146E-03, 7.8975E-05, 2.1674E+00 5.531E-03 0.189 +12 -1.2534342710E+02 8.7485E+00, 1.5498E-02, 1.6539E-04, 2.1902E+00 4.221E-03 0.184 +13 -1.2534346954E+02 8.7792E+00, -3.7123E-03, 1.9391E-04, 2.1918E+00 1.951E-03 0.189 +14 -1.2534347628E+02 8.7810E+00, 6.4871E-03, 2.1357E-04, 2.1963E+00 1.930E-03 0.183 +15 -1.2534345486E+02 8.7759E+00, 6.0122E-04, 2.3702E-04, 2.1891E+00 1.887E-03 0.186 +16 -1.2534343985E+02 8.7947E+00, 1.0659E-02, 2.2919E-04, 2.1965E+00 2.004E-03 0.186 +17 -1.2534342388E+02 8.7883E+00, -1.7436E-02, 1.6037E-04, 2.2034E+00 1.531E-03 0.185 +18 -1.2534340720E+02 8.8146E+00, 9.1333E-03, 1.0148E-04, 2.2310E+00 1.533E-03 0.185 +19 -1.2534340900E+02 8.8067E+00, 8.0134E-03, 1.1318E-04, 2.2268E+00 1.351E-03 0.182 +20 -1.2534340604E+02 8.8143E+00, 9.3646E-03, 6.4593E-05, 2.2292E+00 1.435E-03 0.185 +21 -1.2534341744E+02 8.8114E+00, 1.2094E-02, 3.8250E-04, 2.2300E+00 1.158E-03 0.186 +22 -1.2534340634E+02 8.8141E+00, 9.5073E-03, 2.1808E-04, 2.2234E+00 9.005E-04 0.187 +23 -1.2534339822E+02 8.8042E+00, -3.3411E-03, 2.3473E-04, 2.2180E+00 7.565E-04 0.185 +24 -1.2534342829E+02 8.8234E+00, -4.3332E-03, 3.1733E-04, 2.2358E+00 2.712E-04 0.185 +25 -1.2534343679E+02 8.8231E+00, -3.1567E-03, 2.2424E-04, 2.2395E+00 1.407E-04 0.182 +26 -1.2534343436E+02 8.8231E+00, -3.5095E-03, 9.3638E-05, 2.2419E+00 1.202E-04 0.182 +27 -1.2534343556E+02 8.8226E+00, -2.4232E-03, 4.3693E-04, 2.2500E+00 1.302E-04 0.184 +28 -1.2534343578E+02 8.8232E+00, -1.2020E-03, 3.2234E-04, 2.2540E+00 1.050E-04 0.191 +29 -1.2534343705E+02 8.8235E+00, -1.6916E-03, 3.1378E-04, 2.2640E+00 8.016E-05 0.183 +Total number of SCF: 29 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.2534343548E+02 (Ha/atom) -Total free energy : -3.7603030644E+02 (Ha) -Band structure energy : -6.3281201546E+01 (Ha) -Exchange correlation energy : -5.3255557700E+01 (Ha) +Free energy per atom : -1.2534343705E+02 (Ha/atom) +Total free energy : -3.7603031116E+02 (Ha) +Band structure energy : -6.3280880762E+01 (Ha) +Exchange correlation energy : -5.3255300667E+01 (Ha) Self and correction energy : -5.4265347439E+02 (Ha) --Entropy*kb*T : -1.0505398757E-10 (Ha) -Fermi level : -1.3992533316E-01 (Ha) -RMS force : 1.1031239090E-01 (Ha/Bohr) -Maximum force : 1.6510165586E-01 (Ha/Bohr) -Time for force calculation : 0.022 (sec) +-Entropy*kb*T : -1.0517411937E-10 (Ha) +Fermi level : -1.3989022484E-01 (Ha) +RMS force : 1.1024270099E-01 (Ha/Bohr) +Maximum force : 1.6501815589E-01 (Ha/Bohr) +Time for force calculation : 0.012 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.972 sec +Total walltime : 6.676 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic index fa8d1520..c2db7735 100644 --- a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic +++ b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic @@ -5,12 +5,12 @@ Fractional coordinates of Fe: 0.3150000000 0.5000000000 0.5000000000 0.5000000000 0.5000000000 0.5000000000 0.6850000000 0.5000000000 0.5000000000 -Total free energy (Ha): -3.760303064375488E+02 +Total free energy (Ha): -3.760303111594703E+02 Atomic forces (Ha/Bohr): - 1.6504741883E-01 -1.7182220398E-05 -3.9156175136E-04 - 5.3766745726E-05 1.6071549900E-05 7.8563097147E-04 - -1.6510118557E-01 1.1106704982E-06 -3.9406922011E-04 + 1.6501777199E-01 -6.8633764778E-07 -3.5595146284E-04 + -6.9029523320E-06 -3.1383961552E-05 6.9798113805E-04 + -1.6501086903E-01 3.2070299200E-05 -3.4202967521E-04 Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) - -1.8554630223E+00 3.6196866127E-05 2.1885283555E-01 - -1.2385973117E-02 4.2254281869E-05 8.6303935312E-01 - 1.7503770374E+00 1.0585862062E-05 1.8738126002E-01 + -1.8557033465E+00 2.6984230100E-05 2.1735078147E-01 + -1.2449384367E-02 3.8812794941E-05 8.6284989960E-01 + 1.7506942097E+00 3.0785476996E-06 1.8549362402E-01 diff --git a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout index 049ff1fb..f65d6b5f 100644 --- a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout +++ b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:09:14 2023 * +* Start time: Mon Jun 24 19:50:31 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,45 +87,45 @@ Pseudocharge radii of atom type 1 : 8.00 8.00 8.00 (x, y, z dir) Number of atoms of type 1 : 3 Estimated total memory usage : 332.87 MB Estimated memory per processor : 6.93 MB +WARNING: Atoms are too close to boundary for b calculation. ====================================================================================================================== Self Consistent Field (SCF#1) ====================================================================================================================== Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) -1 -1.3238107117E+02 5.4797E+00, -1.0455E-04, -9.0267E-06, 8.8551E-01 3.517E-01 0.948 -2 -1.3167502237E+02 5.0295E+00, -2.5660E-04, 7.6195E-05, 4.0020E-01 2.564E-01 0.163 -3 -1.3157534801E+02 4.2441E+00, -1.2437E-03, 9.5628E-05, 3.4161E-01 1.648E-01 0.165 -4 -1.3152237313E+02 4.9100E+00, -2.3356E-03, 9.9559E-04, 3.1078E-01 9.652E-02 0.166 -5 -1.3149292630E+02 5.0795E+00, -2.1379E-04, 9.6609E-04, 3.1737E-01 2.755E-02 0.165 -6 -1.3148920860E+02 5.1664E+00, -3.0636E-04, 7.4221E-04, 3.1534E-01 1.659E-02 0.171 -7 -1.3148922453E+02 5.2839E+00, -7.0014E-05, 8.0575E-04, 3.0560E-01 1.179E-02 0.166 -8 -1.3148977198E+02 5.5928E+00, -1.8326E-04, 7.3023E-04, 2.8424E-01 4.378E-03 0.166 -9 -1.3148983921E+02 5.6685E+00, 6.5697E-05, 8.5746E-04, 2.7993E-01 2.563E-03 0.165 -10 -1.3148997499E+02 5.7928E+00, -9.9427E-05, 5.2561E-04, 2.7204E-01 1.434E-03 0.165 -11 -1.3149005084E+02 5.8868E+00, -5.3764E-05, 1.9140E-03, 2.6098E-01 1.075E-03 0.165 -12 -1.3149006296E+02 5.9385E+00, -6.9448E-05, -1.3755E-03, 2.5943E-01 6.639E-04 0.165 -13 -1.3149007545E+02 5.9528E+00, -6.3494E-05, 1.6789E-03, 2.5180E-01 3.688E-04 0.163 -14 -1.3149008360E+02 5.9775E+00, -7.7515E-05, -6.0749E-04, 2.4842E-01 1.469E-04 0.163 -15 -1.3149008363E+02 5.9803E+00, -6.7441E-05, 1.1764E-03, 2.4366E-01 1.197E-04 0.161 -16 -1.3149009067E+02 5.9834E+00, -6.1744E-05, 9.9534E-05, 2.4197E-01 1.026E-04 0.157 -17 -1.3149009112E+02 5.9849E+00, -5.0320E-05, -1.2707E-03, 2.3765E-01 8.671E-05 0.187 -Total number of SCF: 17 +1 -1.3238107071E+02 5.4797E+00, -1.0460E-04, -9.0176E-06, 8.8551E-01 3.517E-01 1.007 +2 -1.3167102255E+02 5.0289E+00, -2.7935E-04, 7.0743E-05, 3.9305E-01 2.564E-01 0.167 +3 -1.3157042216E+02 4.2637E+00, -1.2730E-03, 1.0050E-04, 3.3046E-01 1.648E-01 0.169 +4 -1.3151799428E+02 4.9157E+00, -2.3026E-03, 9.5112E-04, 3.0438E-01 9.643E-02 0.167 +5 -1.3149276454E+02 5.0831E+00, -1.9055E-04, 9.4302E-04, 3.1552E-01 2.753E-02 0.169 +6 -1.3148915978E+02 5.1685E+00, -3.0622E-04, 7.1328E-04, 3.1471E-01 1.659E-02 0.171 +7 -1.3148918948E+02 5.2855E+00, -7.0555E-05, 8.0061E-04, 3.0581E-01 1.177E-02 0.171 +8 -1.3148976677E+02 5.5953E+00, -1.9247E-04, 7.1628E-04, 2.8564E-01 4.328E-03 0.169 +9 -1.3148983436E+02 5.6691E+00, 6.0042E-05, 8.4061E-04, 2.8165E-01 2.562E-03 0.170 +10 -1.3148997324E+02 5.7933E+00, -1.0049E-04, 4.9114E-04, 2.7296E-01 1.431E-03 0.167 +11 -1.3149005034E+02 5.8875E+00, -5.5573E-05, 1.9202E-03, 2.6448E-01 1.065E-03 0.167 +12 -1.3149006217E+02 5.9365E+00, -6.9617E-05, -1.8102E-03, 2.5700E-01 6.665E-04 0.165 +13 -1.3149007402E+02 5.9569E+00, -6.2378E-05, 2.5062E-03, 2.5628E-01 3.355E-04 0.167 +14 -1.3149007212E+02 5.9706E+00, -7.2966E-05, 3.3540E-04, 2.4870E-01 1.763E-04 0.166 +15 -1.3149007723E+02 5.9803E+00, -7.7685E-05, 1.1066E-03, 2.4578E-01 1.164E-04 0.164 +16 -1.3149008324E+02 5.9819E+00, -7.7833E-05, 1.6583E-03, 2.4428E-01 9.110E-05 0.169 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3149009112E+02 (Ha/atom) -Total free energy : -3.9447027335E+02 (Ha) -Band structure energy : -6.8542651739E+01 (Ha) -Exchange correlation energy : -5.6623968789E+01 (Ha) +Free energy per atom : -1.3149008324E+02 (Ha/atom) +Total free energy : -3.9447024971E+02 (Ha) +Band structure energy : -6.8544482882E+01 (Ha) +Exchange correlation energy : -5.6623638416E+01 (Ha) Self and correction energy : -5.4251764615E+02 (Ha) --Entropy*kb*T : -1.3887518131E-10 (Ha) -Fermi level : -1.0825516465E-01 (Ha) -RMS force : 5.8595601147E-02 (Ha/Bohr) -Maximum force : 8.7406267690E-02 (Ha/Bohr) +-Entropy*kb*T : -1.3887517817E-10 (Ha) +Fermi level : -1.0833961502E-01 (Ha) +RMS force : 5.8906071513E-02 (Ha/Bohr) +Maximum force : 8.7863283296E-02 (Ha/Bohr) Time for force calculation : 0.010 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.846 sec +Total walltime : 3.836 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic index e21d7689..f6b66b6c 100644 --- a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic +++ b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic @@ -5,12 +5,12 @@ Fractional coordinates of Fe: 0.3150000000 0.5000000000 0.5000000000 0.5000000000 0.5000000000 0.5000000000 0.6850000000 0.5000000000 0.5000000000 -Total free energy (Ha): -3.944702733530318E+02 +Total free energy (Ha): -3.944702497082945E+02 Atomic forces (Ha/Bohr): - 8.7404832623E-02 1.6610206405E-04 -4.7252064496E-04 - -3.5305525054E-06 7.1318983922E-05 9.7485596150E-04 - -8.7401302070E-02 -2.3742104797E-04 -5.0233531654E-04 + 8.7810670941E-02 1.1444511197E-04 -4.9569933848E-04 + 5.0685103455E-05 9.9849869629E-05 1.0367569242E-03 + -8.7861356044E-02 -2.1429498159E-04 -5.4105758574E-04 Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) - -2.0882516919E+00 1.7762078364E-04 1.1740310709E-01 - -4.4454513999E-03 1.1160448838E-05 -1.8559513517E-02 - 2.0863358910E+00 1.6415536744E-04 1.1853136383E-01 + -2.0876395153E+00 1.9435391124E-04 1.2017707256E-01 + -4.4230204083E-03 7.2402715094E-05 -1.8815181337E-02 + 2.0853412773E+00 1.5175819318E-04 1.2138554732E-01 diff --git a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout index 6e200a44..7d2f76cb 100644 --- a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout +++ b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:27:55 2023 * +* Start time: Mon Jun 24 20:00:50 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,52 +85,53 @@ Pseudocharge radii of atom type 2 : 6.61 0.15 6.58 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 5.82 GB Estimated memory per processor : 62.09 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9866564468E+01 8.0000E+00 2.271E-01 18.271 -2 -4.9871692776E+01 8.0000E+00 2.484E-01 5.971 -3 -4.9931008034E+01 8.0000E+00 8.765E-02 5.698 -4 -4.9938538781E+01 8.0000E+00 3.912E-02 5.619 -5 -4.9935560143E+01 8.0000E+00 4.929E-02 5.555 -6 -4.9941249728E+01 8.0000E+00 1.356E-02 5.580 -7 -4.9941805391E+01 8.0000E+00 7.204E-03 5.548 -8 -4.9941883395E+01 8.0000E+00 2.928E-03 5.107 -9 -4.9941900196E+01 8.0000E+00 2.487E-03 5.067 -10 -4.9941910439E+01 8.0000E+00 1.107E-03 4.941 -11 -4.9941912265E+01 8.0000E+00 4.467E-04 5.170 -12 -4.9941912597E+01 8.0000E+00 1.531E-04 5.106 -13 -4.9941912656E+01 8.0000E+00 8.494E-05 4.765 -14 -4.9941912684E+01 8.0000E+00 4.320E-05 4.783 -15 -4.9941912712E+01 8.0000E+00 1.716E-05 4.807 -16 -4.9941912691E+01 8.0000E+00 1.300E-05 4.736 -17 -4.9941912690E+01 8.0000E+00 9.565E-06 4.548 -18 -4.9941912713E+01 8.0000E+00 6.206E-06 4.456 -19 -4.9941912717E+01 8.0000E+00 1.730E-06 4.524 -20 -4.9941912716E+01 8.0000E+00 1.192E-06 4.483 -21 -4.9941912705E+01 8.0000E+00 8.203E-07 4.277 +1 -4.9866567407E+01 8.0000E+00 2.275E-01 18.303 +2 -4.9871693480E+01 8.0000E+00 2.483E-01 6.112 +3 -4.9931035419E+01 8.0000E+00 8.737E-02 5.650 +4 -4.9938547782E+01 8.0000E+00 3.884E-02 5.763 +5 -4.9935561172E+01 8.0000E+00 4.924E-02 7.116 +6 -4.9941254720E+01 8.0000E+00 1.354E-02 5.751 +7 -4.9941805651E+01 8.0000E+00 7.158E-03 5.281 +8 -4.9941883346E+01 8.0000E+00 2.936E-03 5.079 +9 -4.9941900215E+01 8.0000E+00 2.487E-03 4.761 +10 -4.9941910449E+01 8.0000E+00 1.106E-03 5.301 +11 -4.9941912265E+01 8.0000E+00 4.472E-04 4.516 +12 -4.9941912597E+01 8.0000E+00 1.529E-04 4.856 +13 -4.9941912656E+01 8.0000E+00 8.555E-05 4.943 +14 -4.9941912686E+01 8.0000E+00 4.390E-05 4.558 +15 -4.9941912711E+01 8.0000E+00 1.946E-05 4.746 +16 -4.9941912691E+01 8.0000E+00 1.259E-05 4.780 +17 -4.9941912688E+01 8.0000E+00 9.625E-06 4.652 +18 -4.9941912717E+01 8.0000E+00 5.875E-06 4.471 +19 -4.9941912717E+01 8.0000E+00 1.589E-06 4.267 +20 -4.9941912716E+01 8.0000E+00 1.172E-06 4.467 +21 -4.9941912703E+01 8.0000E+00 7.470E-07 4.409 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.9941912705E+01 (Ha/atom) -Total free energy : -2.9965147623E+02 (Ha) -Band structure energy : -5.8070111491E+01 (Ha) -Exchange correlation energy : -4.9143437919E+01 (Ha) +Free energy per atom : -4.9941912703E+01 (Ha/atom) +Total free energy : -2.9965147622E+02 (Ha) +Band structure energy : -5.8070115209E+01 (Ha) +Exchange correlation energy : -4.9143438541E+01 (Ha) Self and correction energy : -3.1654008538E+02 (Ha) --Entropy*kb*T : -2.4357609957E-07 (Ha) -Fermi level : -1.9711939404E-01 (Ha) -RMS force : 5.4593794500E-03 (Ha/Bohr) -Maximum force : 7.9798965436E-03 (Ha/Bohr) -Time for force calculation : 0.349 (sec) -Maximum stress : 1.9402027376E+262 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.9143639219E+265 (GPa) +-Entropy*kb*T : -2.4357604837E-07 (Ha) +Fermi level : -1.9711942626E-01 (Ha) +RMS force : 5.4593647217E-03 (Ha/Bohr) +Maximum force : 7.9794015278E-03 (Ha/Bohr) +Time for force calculation : 0.352 (sec) +Maximum stress : 2.7163632247E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 2.6801878255E+05 (GPa) Time for stress calculation : 0.341 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 124.338 sec +Total walltime : 132.431 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic index fa8dadb3..25cbfb32 100644 --- a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic +++ b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic @@ -9,22 +9,22 @@ Fractional coordinates of Cl: 1.2599166112 0.5000000000 0.8333330000 1.4550369226 0.0000000000 0.3333330000 1.4550369226 0.5000000000 0.8333330000 -Total free energy (Ha): -2.996514762280315E+02 +Total free energy (Ha): -2.996514762191171E+02 Atomic forces (Ha/Bohr): - -3.5664180119E-03 -1.5008789286E-08 3.7619418933E-03 - -3.5543976723E-03 -2.7961463139E-04 3.7598890277E-03 - 3.2146219812E-03 6.5504638021E-08 1.2954791432E-04 - 3.2031307108E-03 2.5209342206E-04 1.2812815953E-04 - 6.9660297845E-03 -3.7499747972E-08 -3.8892501418E-03 - 6.9459126483E-03 5.4676132433E-04 -3.8902568531E-03 + -3.5661818580E-03 -3.0703278712E-08 3.7625382530E-03 + -3.5544992337E-03 -2.7964917822E-04 3.7591966811E-03 + 3.2147577711E-03 6.4061303498E-08 1.2892526242E-04 + 3.2033763885E-03 2.5212336802E-04 1.2881190532E-04 + 6.9659108755E-03 -4.0898539020E-08 -3.8898365589E-03 + 6.9456942307E-03 5.4673187119E-04 -3.8896355429E-03 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 7.2167278693E-02 - 7.2266706971E-02 - 6.9132203873E-03 - 6.9254950713E-03 - 4.6428558184E-03 - 4.6440722646E-03 + 7.2167259204E-02 + 7.2266730218E-02 + 6.9132092655E-03 + 6.9255008689E-03 + 4.6428505727E-03 + 4.6440719484E-03 Stress (Ha/Bohr): --1.9402027376E+262 + 2.7163632247E+02 Stress equiv. to all periodic (GPa): --7.5271739657E+262 + 1.0538351560E+03 diff --git a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout index 0ce4fda5..9b4b6169 100644 --- a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout +++ b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:03:12 2023 * +* Start time: Mon Jun 24 19:44:17 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,54 +85,55 @@ Pseudocharge radii of atom type 2 : 6.96 0.16 6.84 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 2.23 GB Estimated memory per processor : 47.66 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9870600380E+01 8.0000E+00 2.246E-01 11.183 -2 -4.9873606271E+01 8.0000E+00 2.490E-01 3.536 -3 -4.9930974958E+01 8.0000E+00 8.814E-02 3.448 -4 -4.9938795521E+01 8.0000E+00 3.645E-02 3.399 -5 -4.9935684154E+01 8.0000E+00 4.841E-02 3.332 -6 -4.9941290651E+01 8.0000E+00 1.418E-02 3.336 -7 -4.9941816745E+01 8.0000E+00 5.848E-03 3.271 -8 -4.9941881843E+01 8.0000E+00 3.405E-03 3.172 -9 -4.9941894776E+01 8.0000E+00 2.860E-03 3.214 -10 -4.9941904509E+01 8.0000E+00 1.640E-03 3.232 -11 -4.9941907715E+01 8.0000E+00 4.569E-04 3.147 -12 -4.9941908046E+01 8.0000E+00 1.482E-04 3.106 -13 -4.9941908126E+01 8.0000E+00 5.789E-05 3.018 -14 -4.9941908127E+01 8.0000E+00 3.780E-05 2.947 -15 -4.9941908154E+01 8.0000E+00 1.791E-05 2.926 -16 -4.9941908159E+01 8.0000E+00 1.290E-05 2.866 -17 -4.9941908134E+01 8.0000E+00 6.897E-06 2.859 -18 -4.9941908135E+01 8.0000E+00 6.364E-06 2.821 -19 -4.9941908138E+01 8.0000E+00 4.285E-06 2.780 -20 -4.9941908154E+01 8.0000E+00 3.563E-06 2.827 -21 -4.9941908156E+01 8.0000E+00 1.750E-06 2.785 -22 -4.9941908152E+01 8.0000E+00 1.208E-06 2.774 -23 -4.9941908146E+01 8.0000E+00 9.363E-07 2.746 +1 -4.9870608649E+01 8.0000E+00 2.248E-01 11.520 +2 -4.9873623554E+01 8.0000E+00 2.488E-01 3.610 +3 -4.9931003587E+01 8.0000E+00 8.785E-02 3.512 +4 -4.9938801563E+01 8.0000E+00 3.619E-02 3.464 +5 -4.9935687100E+01 8.0000E+00 4.837E-02 3.460 +6 -4.9941294715E+01 8.0000E+00 1.418E-02 3.404 +7 -4.9941817244E+01 8.0000E+00 5.824E-03 3.392 +8 -4.9941881737E+01 8.0000E+00 3.418E-03 3.214 +9 -4.9941894855E+01 8.0000E+00 2.855E-03 3.299 +10 -4.9941904555E+01 8.0000E+00 1.627E-03 3.283 +11 -4.9941907718E+01 8.0000E+00 4.558E-04 3.200 +12 -4.9941908041E+01 8.0000E+00 1.491E-04 3.120 +13 -4.9941908124E+01 8.0000E+00 6.160E-05 3.055 +14 -4.9941908127E+01 8.0000E+00 4.069E-05 2.995 +15 -4.9941908160E+01 8.0000E+00 2.095E-05 2.957 +16 -4.9941908157E+01 8.0000E+00 7.988E-06 2.975 +17 -4.9941908134E+01 8.0000E+00 6.764E-06 2.912 +18 -4.9941908137E+01 8.0000E+00 3.330E-06 2.845 +19 -4.9941908140E+01 8.0000E+00 5.311E-06 2.835 +20 -4.9941908143E+01 8.0000E+00 2.693E-06 2.801 +21 -4.9941908159E+01 8.0000E+00 4.400E-06 2.799 +22 -4.9941908156E+01 8.0000E+00 2.351E-06 2.773 +23 -4.9941908154E+01 8.0000E+00 9.276E-07 2.761 Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.9941908146E+01 (Ha/atom) -Total free energy : -2.9965144887E+02 (Ha) -Band structure energy : -5.8070193440E+01 (Ha) -Exchange correlation energy : -4.9143447067E+01 (Ha) +Free energy per atom : -4.9941908154E+01 (Ha/atom) +Total free energy : -2.9965144893E+02 (Ha) +Band structure energy : -5.8070160121E+01 (Ha) +Exchange correlation energy : -4.9143445537E+01 (Ha) Self and correction energy : -3.1654004044E+02 (Ha) --Entropy*kb*T : -1.2939560158E-07 (Ha) -Fermi level : -1.9780962658E-01 (Ha) -RMS force : 5.4586549980E-03 (Ha/Bohr) -Maximum force : 7.9799793015E-03 (Ha/Bohr) -Time for force calculation : 0.321 (sec) -Maximum stress : 4.1746588016E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.1190624265E+05 (GPa) -Time for stress calculation : 0.334 (sec) +-Entropy*kb*T : -1.2939555975E-07 (Ha) +Fermi level : -1.9780909403E-01 (Ha) +RMS force : 5.4587033232E-03 (Ha/Bohr) +Maximum force : 7.9808394525E-03 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Maximum stress : 4.1492070022E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.0939495836E+05 (GPa) +Time for stress calculation : 0.329 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 81.668 sec +Total walltime : 83.370 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic index 2ade7c12..dcae0a06 100644 --- a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic +++ b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic @@ -9,22 +9,22 @@ Fractional coordinates of Cl: 1.2599166112 0.5000000000 0.8333330000 1.4550369226 0.0000000000 0.3333330000 1.4550369226 0.5000000000 0.8333330000 -Total free energy (Ha): -2.996514488745515E+02 +Total free energy (Ha): -2.996514489256281E+02 Atomic forces (Ha/Bohr): - -3.5641623913E-03 1.0012547612E-07 3.7611742301E-03 - -3.5585943126E-03 -2.8002625350E-04 3.7614604385E-03 - 3.2139992320E-03 1.9241928583E-08 1.2968254869E-04 - 3.1987228762E-03 2.5178532408E-04 1.2763180800E-04 - 6.9669431714E-03 5.8477313687E-09 -3.8912430532E-03 - 6.9433635177E-03 5.4643700921E-04 -3.8887059721E-03 + -3.5633244322E-03 1.4967934414E-07 3.7625591711E-03 + -3.5586649140E-03 -2.7985383280E-04 3.7603673734E-03 + 3.2138802486E-03 -1.3751208559E-07 1.2914626361E-04 + 3.1981354088E-03 2.5165238005E-04 1.2801704736E-04 + 6.9676618883E-03 -1.0840326984E-07 -3.8917202063E-03 + 6.9441050492E-03 5.4634288507E-04 -3.8883696493E-03 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 6.8907915282E-02 - 6.9139552632E-02 - 6.6796245543E-03 - 6.6868788396E-03 - 4.6632596055E-03 - 4.6684752498E-03 + 6.8907859621E-02 + 6.9139581338E-02 + 6.6796728819E-03 + 6.6868962082E-03 + 4.6632913347E-03 + 4.6685030301E-03 Stress (Ha/Bohr): - 4.1746588016E+02 + 4.1492070022E+02 Stress equiv. to all periodic (GPa): - 1.6195927590E+03 + 1.6097185269E+03 diff --git a/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout index 21e95605..8ddd076a 100644 --- a/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout +++ b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 19:25:35 2023 * +* Start time: Mon Jun 24 20:15:12 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -96,31 +96,32 @@ Pseudocharge radii of atom type 2 : 5.60 5.60 5.60 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 1.96 GB Estimated memory per processor : 20.94 MB +WARNING: Atoms are too close to boundary for b calculation. ====================================================================================================================== Self Consistent Field (SCF#1) ====================================================================================================================== Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) -1 -1.2768137577E+02 2.0475E+00, 4.9535E-03, 2.0044E+00, 1.7737E-02 1.670E-01 18.732 -2 -1.2767088632E+02 1.7564E+00, 5.0508E-03, 1.5321E+00, 9.8387E-03 1.208E-01 2.878 -3 -1.2768079804E+02 1.3829E+00, 5.9359E-03, 1.1345E+00, 2.9866E-02 8.845E-02 2.889 -4 -1.2770046846E+02 7.6360E-01, 1.0473E-02, 6.1399E-01, 4.1914E-02 2.289E-02 2.893 -5 -1.2770092620E+02 7.8197E-01, 1.3234E-02, 6.7940E-01, 6.5939E-02 1.563E-02 2.892 -6 -1.2770213368E+02 5.6597E-01, 1.5639E-02, 4.4998E-01, 7.2826E-02 1.182E-02 2.888 -7 -1.2770225263E+02 5.3596E-01, 1.5381E-02, 4.1512E-01, 7.1618E-02 1.145E-02 2.924 -8 -1.2770287023E+02 3.7231E-01, 1.1149E-02, 2.1284E-01, 5.7406E-02 7.582E-03 2.891 -9 -1.2770324099E+02 2.7367E-01, 4.0527E-04, 4.2132E-02, 3.6975E-02 1.879E-03 2.944 -10 -1.2770324949E+02 2.7077E-01, -1.7867E-03, 3.2444E-02, 3.4826E-02 9.969E-04 2.895 -11 -1.2770325914E+02 2.6868E-01, -4.7635E-03, 2.1185E-02, 3.0557E-02 3.791E-04 2.895 -12 -1.2770326086E+02 2.6798E-01, -5.2027E-03, 8.3029E-03, 2.9901E-02 5.042E-04 2.900 -13 -1.2770326116E+02 2.6822E-01, -5.5764E-03, 1.2598E-02, 2.9683E-02 1.923E-04 2.858 -14 -1.2770326139E+02 2.6849E-01, -6.0983E-03, 1.3549E-02, 2.8901E-02 1.262E-04 2.882 -15 -1.2770326152E+02 2.6854E-01, -6.2464E-03, 1.2826E-02, 2.8592E-02 5.465E-05 2.883 -16 -1.2770326154E+02 2.6862E-01, -6.4240E-03, 1.2211E-02, 2.8249E-02 2.127E-05 2.857 -17 -1.2770326150E+02 2.6865E-01, -6.4338E-03, 1.2352E-02, 2.8229E-02 9.425E-06 2.869 -18 -1.2770326149E+02 2.6866E-01, -6.4615E-03, 1.2290E-02, 2.8190E-02 4.413E-06 2.882 -19 -1.2770326157E+02 2.6867E-01, -6.4746E-03, 1.2270E-02, 2.8168E-02 1.692E-06 2.855 -20 -1.2770326152E+02 2.6867E-01, -6.4746E-03, 1.2269E-02, 2.8166E-02 1.082E-06 2.863 -21 -1.2770326148E+02 2.6867E-01, -6.4757E-03, 1.2274E-02, 2.8162E-02 4.005E-07 2.880 +1 -1.2768137577E+02 2.0475E+00, 4.9535E-03, 2.0044E+00, 1.7737E-02 1.670E-01 17.521 +2 -1.2767088632E+02 1.7564E+00, 5.0508E-03, 1.5321E+00, 9.8387E-03 1.208E-01 2.906 +3 -1.2768079804E+02 1.3829E+00, 5.9359E-03, 1.1345E+00, 2.9866E-02 8.845E-02 2.909 +4 -1.2770046846E+02 7.6360E-01, 1.0473E-02, 6.1399E-01, 4.1914E-02 2.289E-02 2.902 +5 -1.2770092620E+02 7.8197E-01, 1.3234E-02, 6.7940E-01, 6.5939E-02 1.563E-02 2.911 +6 -1.2770213368E+02 5.6597E-01, 1.5639E-02, 4.4998E-01, 7.2826E-02 1.182E-02 2.904 +7 -1.2770225263E+02 5.3596E-01, 1.5381E-02, 4.1512E-01, 7.1618E-02 1.145E-02 2.916 +8 -1.2770287023E+02 3.7231E-01, 1.1149E-02, 2.1284E-01, 5.7406E-02 7.582E-03 2.924 +9 -1.2770324099E+02 2.7367E-01, 4.0527E-04, 4.2132E-02, 3.6975E-02 1.879E-03 2.900 +10 -1.2770324949E+02 2.7077E-01, -1.7867E-03, 3.2444E-02, 3.4826E-02 9.969E-04 2.903 +11 -1.2770325914E+02 2.6868E-01, -4.7635E-03, 2.1185E-02, 3.0557E-02 3.791E-04 2.914 +12 -1.2770326086E+02 2.6798E-01, -5.2027E-03, 8.3029E-03, 2.9901E-02 5.042E-04 2.903 +13 -1.2770326116E+02 2.6822E-01, -5.5764E-03, 1.2598E-02, 2.9683E-02 1.923E-04 2.898 +14 -1.2770326139E+02 2.6849E-01, -6.0983E-03, 1.3549E-02, 2.8901E-02 1.262E-04 2.905 +15 -1.2770326152E+02 2.6854E-01, -6.2464E-03, 1.2826E-02, 2.8592E-02 5.465E-05 2.905 +16 -1.2770326154E+02 2.6862E-01, -6.4240E-03, 1.2211E-02, 2.8249E-02 2.127E-05 2.901 +17 -1.2770326150E+02 2.6865E-01, -6.4338E-03, 1.2352E-02, 2.8229E-02 9.425E-06 2.903 +18 -1.2770326149E+02 2.6866E-01, -6.4615E-03, 1.2290E-02, 2.8190E-02 4.413E-06 2.902 +19 -1.2770326157E+02 2.6867E-01, -6.4746E-03, 1.2270E-02, 2.8168E-02 1.692E-06 2.905 +20 -1.2770326152E+02 2.6867E-01, -6.4746E-03, 1.2269E-02, 2.8166E-02 1.082E-06 2.898 +21 -1.2770326148E+02 2.6867E-01, -6.4757E-03, 1.2274E-02, 2.8162E-02 4.005E-07 2.896 Total number of SCF: 21 ==================================================================== Energy and force calculation @@ -134,14 +135,14 @@ Self and correction energy : -3.6025281474E+02 (Ha) Fermi level : 1.2748541064E+00 (Ha) RMS force : 5.5945371486E-01 (Ha/Bohr) Maximum force : 5.5945371486E-01 (Ha/Bohr) -Time for force calculation : 0.114 (sec) +Time for force calculation : 0.113 (sec) Pressure : 8.9417223486E+02 (GPa) Maximum stress : 9.2583614452E+02 (GPa) -Time for stress calculation : 0.249 (sec) +Time for stress calculation : 0.239 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 77.607 sec +Total walltime : 77.360 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/FePt_noncollinear/standard/FePt_noncollinear.refout b/tests/FePt_noncollinear/standard/FePt_noncollinear.refout index 9fa3938c..15518314 100644 --- a/tests/FePt_noncollinear/standard/FePt_noncollinear.refout +++ b/tests/FePt_noncollinear/standard/FePt_noncollinear.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:09:21 2023 * +* Start time: Mon Jun 24 19:50:38 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -96,34 +96,35 @@ Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 74.50 MB Estimated memory per processor : 1.55 MB +WARNING: Atoms are too close to boundary for b calculation. ====================================================================================================================== Self Consistent Field (SCF#1) ====================================================================================================================== Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) -1 -1.2769125230E+02 2.0398E+00, 5.4573E-03, 1.9966E+00, 1.7531E-02 1.676E-01 0.758 -2 -1.2768013879E+02 1.7173E+00, 7.2219E-03, 1.4849E+00, 1.3663E-02 1.221E-01 0.133 +1 -1.2769125230E+02 2.0398E+00, 5.4573E-03, 1.9966E+00, 1.7531E-02 1.676E-01 0.798 +2 -1.2768013879E+02 1.7173E+00, 7.2219E-03, 1.4849E+00, 1.3663E-02 1.221E-01 0.137 3 -1.2768988904E+02 1.3440E+00, 7.8736E-03, 1.0813E+00, 2.7072E-02 8.958E-02 0.127 4 -1.2771016816E+02 6.9497E-01, 1.5721E-02, 5.3219E-01, 5.0871E-02 2.349E-02 0.127 5 -1.2771047092E+02 7.1272E-01, 1.8135E-02, 5.9884E-01, 6.1649E-02 1.573E-02 0.126 6 -1.2771164974E+02 4.9308E-01, 1.9079E-02, 3.6369E-01, 6.4589E-02 1.132E-02 0.126 -7 -1.2771171014E+02 4.7860E-01, 1.8770E-02, 3.4637E-01, 6.3626E-02 1.108E-02 0.126 -8 -1.2771238616E+02 3.1077E-01, 9.7049E-03, 1.2833E-01, 4.0455E-02 5.048E-03 0.129 +7 -1.2771171014E+02 4.7860E-01, 1.8770E-02, 3.4637E-01, 6.3626E-02 1.108E-02 0.127 +8 -1.2771238616E+02 3.1077E-01, 9.7049E-03, 1.2833E-01, 4.0455E-02 5.048E-03 0.127 9 -1.2771256324E+02 2.6398E-01, 1.6988E-03, 3.2460E-02, 2.7836E-02 1.497E-03 0.126 -10 -1.2771256894E+02 2.6216E-01, 2.2083E-05, 2.7300E-02, 2.6366E-02 6.861E-04 0.126 +10 -1.2771256894E+02 2.6216E-01, 2.2083E-05, 2.7300E-02, 2.6366E-02 6.861E-04 0.127 11 -1.2771257581E+02 2.5991E-01, -2.0755E-03, 1.7008E-02, 2.3214E-02 2.905E-04 0.126 -12 -1.2771257663E+02 2.5951E-01, -2.7073E-03, 1.3412E-02, 2.2492E-02 1.880E-04 0.125 -13 -1.2771257649E+02 2.5994E-01, -2.8800E-03, 1.6223E-02, 2.2359E-02 1.119E-04 0.126 -14 -1.2771257690E+02 2.5973E-01, -3.1942E-03, 1.4120E-02, 2.1981E-02 6.764E-05 0.125 -15 -1.2771257689E+02 2.5984E-01, -3.3119E-03, 1.4694E-02, 2.1803E-02 2.081E-05 0.125 -16 -1.2771257689E+02 2.5987E-01, -3.3617E-03, 1.4715E-02, 2.1742E-02 1.120E-05 0.125 -17 -1.2771257691E+02 2.5986E-01, -3.3975E-03, 1.4596E-02, 2.1688E-02 9.515E-06 0.125 -18 -1.2771257693E+02 2.5987E-01, -3.3923E-03, 1.4657E-02, 2.1692E-02 5.148E-06 0.125 +12 -1.2771257663E+02 2.5951E-01, -2.7073E-03, 1.3412E-02, 2.2492E-02 1.880E-04 0.126 +13 -1.2771257649E+02 2.5994E-01, -2.8800E-03, 1.6223E-02, 2.2359E-02 1.119E-04 0.127 +14 -1.2771257690E+02 2.5973E-01, -3.1942E-03, 1.4120E-02, 2.1981E-02 6.764E-05 0.126 +15 -1.2771257689E+02 2.5984E-01, -3.3119E-03, 1.4694E-02, 2.1803E-02 2.081E-05 0.126 +16 -1.2771257689E+02 2.5987E-01, -3.3617E-03, 1.4715E-02, 2.1742E-02 1.120E-05 0.126 +17 -1.2771257691E+02 2.5986E-01, -3.3975E-03, 1.4596E-02, 2.1688E-02 9.515E-06 0.126 +18 -1.2771257693E+02 2.5987E-01, -3.3923E-03, 1.4657E-02, 2.1692E-02 5.148E-06 0.126 19 -1.2771257695E+02 2.5986E-01, -3.4043E-03, 1.4648E-02, 2.1671E-02 3.225E-06 0.125 -20 -1.2771257695E+02 2.5987E-01, -3.3965E-03, 1.4656E-02, 2.1674E-02 4.311E-06 0.125 -21 -1.2771257706E+02 2.5989E-01, -3.4419E-03, 1.4661E-02, 2.1689E-02 1.106E-05 0.124 -22 -1.2771257685E+02 2.5987E-01, -3.4063E-03, 1.4650E-02, 2.1662E-02 2.189E-06 0.125 -23 -1.2771257695E+02 2.5988E-01, -3.4035E-03, 1.4669E-02, 2.1675E-02 5.008E-06 0.124 -24 -1.2771257699E+02 2.5986E-01, -3.4133E-03, 1.4630E-02, 2.1655E-02 4.428E-06 0.125 +20 -1.2771257695E+02 2.5987E-01, -3.3965E-03, 1.4656E-02, 2.1674E-02 4.311E-06 0.132 +21 -1.2771257706E+02 2.5989E-01, -3.4419E-03, 1.4661E-02, 2.1689E-02 1.106E-05 0.125 +22 -1.2771257685E+02 2.5987E-01, -3.4063E-03, 1.4650E-02, 2.1662E-02 2.189E-06 0.126 +23 -1.2771257695E+02 2.5988E-01, -3.4035E-03, 1.4669E-02, 2.1675E-02 5.008E-06 0.127 +24 -1.2771257699E+02 2.5986E-01, -3.4133E-03, 1.4630E-02, 2.1655E-02 4.428E-06 0.126 25 -1.2771257690E+02 2.5987E-01, -3.4059E-03, 1.4654E-02, 2.1661E-02 6.193E-07 0.125 Total number of SCF: 25 ==================================================================== @@ -138,14 +139,14 @@ Self and correction energy : -3.6024752818E+02 (Ha) Fermi level : 1.2733624100E+00 (Ha) RMS force : 5.5998771523E-01 (Ha/Bohr) Maximum force : 5.5998771523E-01 (Ha/Bohr) -Time for force calculation : 0.055 (sec) +Time for force calculation : 0.051 (sec) Pressure : 8.5508100058E+02 (GPa) Maximum stress : 8.8713644218E+02 (GPa) -Time for stress calculation : 0.091 (sec) +Time for stress calculation : 0.090 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.080 sec +Total walltime : 4.264 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe_spin/high_accuracy/Fe_spin.refout b/tests/Fe_spin/high_accuracy/Fe_spin.refout index dbdff268..4b66863a 100644 --- a/tests/Fe_spin/high_accuracy/Fe_spin.refout +++ b/tests/Fe_spin/high_accuracy/Fe_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:41:52 2023 * +* Start time: Mon Jun 24 19:57:53 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,25 +91,26 @@ Pseudocharge radii of atom type 1 : 6.38 6.38 6.38 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 9.51 GB Estimated memory per processor : 101.48 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1712061419E+02 4.2123E+00 8.858E-02 21.911 -2 -1.1713366718E+02 4.0536E+00 6.090E-02 5.536 -3 -1.1713780269E+02 4.0675E+00 2.596E-02 5.541 -4 -1.1713997227E+02 4.1010E+00 1.176E-02 5.556 -5 -1.1713974546E+02 4.0968E+00 7.004E-03 5.576 -6 -1.1713965221E+02 4.0819E+00 2.807E-03 5.520 -7 -1.1713971332E+02 4.0707E+00 1.176E-03 5.533 -8 -1.1713972031E+02 4.0647E+00 3.399E-04 5.520 -9 -1.1713972205E+02 4.0636E+00 9.620E-05 6.001 -10 -1.1713972212E+02 4.0634E+00 5.410E-05 5.524 -11 -1.1713972213E+02 4.0635E+00 1.628E-05 5.519 -12 -1.1713972213E+02 4.0635E+00 9.588E-06 5.522 -13 -1.1713972214E+02 4.0635E+00 3.026E-06 5.559 -14 -1.1713972213E+02 4.0635E+00 1.921E-06 5.591 -15 -1.1713972214E+02 4.0635E+00 9.712E-07 5.511 +1 -1.1712061419E+02 4.2123E+00 8.858E-02 25.053 +2 -1.1713366718E+02 4.0536E+00 6.090E-02 6.352 +3 -1.1713780269E+02 4.0675E+00 2.596E-02 6.354 +4 -1.1713997227E+02 4.1010E+00 1.176E-02 6.339 +5 -1.1713974546E+02 4.0968E+00 7.004E-03 6.354 +6 -1.1713965221E+02 4.0819E+00 2.807E-03 6.337 +7 -1.1713971332E+02 4.0707E+00 1.176E-03 6.318 +8 -1.1713972031E+02 4.0647E+00 3.399E-04 6.333 +9 -1.1713972205E+02 4.0636E+00 9.620E-05 6.326 +10 -1.1713972212E+02 4.0634E+00 5.410E-05 6.312 +11 -1.1713972213E+02 4.0635E+00 1.628E-05 6.345 +12 -1.1713972213E+02 4.0635E+00 9.588E-06 6.295 +13 -1.1713972214E+02 4.0635E+00 3.026E-06 6.324 +14 -1.1713972213E+02 4.0635E+00 1.921E-06 6.321 +15 -1.1713972214E+02 4.0635E+00 9.712E-07 6.304 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -123,14 +124,14 @@ Self and correction energy : -2.3312282226E+02 (Ha) Fermi level : 2.3836838238E-01 (Ha) RMS force : 5.7565912017E-07 (Ha/Bohr) Maximum force : 5.7565912017E-07 (Ha/Bohr) -Time for force calculation : 0.162 (sec) +Time for force calculation : 0.180 (sec) Pressure : -1.5573576075E+01 (GPa) Maximum stress : 1.5573583009E+01 (GPa) -Time for stress calculation : 0.312 (sec) +Time for stress calculation : 0.313 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 100.820 sec +Total walltime : 114.619 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe_spin/standard/Fe_spin.refout b/tests/Fe_spin/standard/Fe_spin.refout index 35ec85df..e5f94e56 100644 --- a/tests/Fe_spin/standard/Fe_spin.refout +++ b/tests/Fe_spin/standard/Fe_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:50:39 2023 * +* Start time: Mon Jun 24 19:42:22 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,26 +91,27 @@ Pseudocharge radii of atom type 1 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.53 GB Estimated memory per processor : 32.70 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1712919592E+02 4.2112E+00 8.888E-02 3.566 -2 -1.1713379704E+02 4.0536E+00 6.081E-02 0.902 -3 -1.1713778785E+02 4.0675E+00 2.587E-02 0.899 -4 -1.1713969289E+02 4.1037E+00 5.557E-03 0.899 -5 -1.1713964443E+02 4.0829E+00 3.143E-03 0.909 -6 -1.1713969111E+02 4.0786E+00 3.508E-03 0.898 -7 -1.1713971787E+02 4.0676E+00 7.844E-04 0.895 -8 -1.1713971841E+02 4.0643E+00 3.349E-04 0.902 -9 -1.1713972009E+02 4.0636E+00 8.950E-05 0.887 -10 -1.1713972010E+02 4.0634E+00 4.825E-05 0.898 -11 -1.1713972010E+02 4.0635E+00 9.885E-06 0.902 -12 -1.1713972011E+02 4.0635E+00 6.951E-06 0.909 -13 -1.1713972011E+02 4.0635E+00 2.788E-06 0.899 -14 -1.1713972011E+02 4.0635E+00 1.217E-06 0.894 -15 -1.1713972012E+02 4.0635E+00 2.010E-06 0.910 -16 -1.1713972011E+02 4.0635E+00 2.314E-07 0.963 +1 -1.1712919592E+02 4.2112E+00 8.888E-02 4.019 +2 -1.1713379704E+02 4.0536E+00 6.081E-02 0.997 +3 -1.1713778785E+02 4.0675E+00 2.587E-02 1.001 +4 -1.1713969289E+02 4.1037E+00 5.557E-03 1.003 +5 -1.1713964443E+02 4.0829E+00 3.143E-03 0.997 +6 -1.1713969111E+02 4.0786E+00 3.508E-03 1.012 +7 -1.1713971787E+02 4.0676E+00 7.844E-04 0.991 +8 -1.1713971841E+02 4.0643E+00 3.349E-04 0.996 +9 -1.1713972009E+02 4.0636E+00 8.950E-05 0.996 +10 -1.1713972010E+02 4.0634E+00 4.825E-05 0.995 +11 -1.1713972010E+02 4.0635E+00 9.885E-06 0.991 +12 -1.1713972011E+02 4.0635E+00 6.951E-06 0.990 +13 -1.1713972011E+02 4.0635E+00 2.788E-06 1.018 +14 -1.1713972011E+02 4.0635E+00 1.217E-06 0.999 +15 -1.1713972012E+02 4.0635E+00 2.010E-06 0.994 +16 -1.1713972011E+02 4.0635E+00 2.314E-07 0.994 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -127,11 +128,11 @@ Maximum force : 1.3075366180E-08 (Ha/Bohr) Time for force calculation : 0.065 (sec) Pressure : -1.5570470489E+01 (GPa) Maximum stress : 1.5570475871E+01 (GPa) -Time for stress calculation : 0.113 (sec) +Time for stress calculation : 0.116 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17.455 sec +Total walltime : 19.350 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout index d15a0e22..b33a5608 100644 --- a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout +++ b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:43:35 2023 * +* Start time: Mon Jun 24 19:59:49 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,46 +91,47 @@ Pseudocharge radii of atom type 2 : 6.57 6.57 6.60 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 568.44 MB Estimated memory per processor : 5.92 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8450079670E+00 4.583E-01 1.202 -2 -5.8725880393E+00 1.036E-01 0.766 -3 -5.8740902407E+00 6.771E-02 0.620 -4 -5.8742214179E+00 3.954E-02 0.578 -5 -5.8742690808E+00 2.427E-02 0.565 -6 -5.8742742422E+00 7.477E-03 0.558 -7 -5.8742767022E+00 1.383E-03 0.552 -8 -5.8742768256E+00 6.216E-04 0.332 -9 -5.8742768643E+00 2.884E-04 0.404 -10 -5.8742768729E+00 2.013E-04 0.315 -11 -5.8742768632E+00 3.596E-05 0.286 -12 -5.8742768665E+00 1.209E-05 0.221 -13 -5.8742768567E+00 4.249E-06 0.160 -14 -5.8742768600E+00 1.131E-06 0.193 -15 -5.8742768576E+00 7.724E-07 0.173 +1 -5.8450326525E+00 4.587E-01 1.311 +2 -5.8725933612E+00 1.039E-01 0.840 +3 -5.8740907392E+00 6.754E-02 1.187 +4 -5.8742216082E+00 3.929E-02 0.597 +5 -5.8742691838E+00 2.410E-02 0.577 +6 -5.8742742194E+00 7.474E-03 0.581 +7 -5.8742767033E+00 1.380E-03 0.566 +8 -5.8742768228E+00 6.171E-04 0.314 +9 -5.8742768652E+00 2.869E-04 0.410 +10 -5.8742768711E+00 2.037E-04 0.334 +11 -5.8742768634E+00 3.763E-05 0.294 +12 -5.8742768649E+00 1.182E-05 0.231 +13 -5.8742768554E+00 4.461E-06 0.165 +14 -5.8742768605E+00 1.065E-06 0.201 +15 -5.8742768581E+00 7.289E-07 0.175 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742768576E+00 (Ha/atom) -Total free energy : -1.7622830573E+01 (Ha) -Band structure energy : -4.0593506560E+00 (Ha) -Exchange correlation energy : -4.9328631533E+00 (Ha) +Free energy per atom : -5.8742768581E+00 (Ha/atom) +Total free energy : -1.7622830574E+01 (Ha) +Band structure energy : -4.0593507222E+00 (Ha) +Exchange correlation energy : -4.9328631585E+00 (Ha) Self and correction energy : -2.6913674992E+01 (Ha) --Entropy*kb*T : -1.6944834644E-07 (Ha) -Fermi level : -1.8886825048E-01 (Ha) -RMS force : 2.4095492579E-02 (Ha/Bohr) -Maximum force : 2.9038146005E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Maximum stress : 5.9211257962E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2585639580E+00 (GPa) +-Entropy*kb*T : -1.6944814898E-07 (Ha) +Fermi level : -1.8886825407E-01 (Ha) +RMS force : 2.4095542283E-02 (Ha/Bohr) +Maximum force : 2.9038201608E-02 (Ha/Bohr) +Time for force calculation : 0.029 (sec) +Maximum stress : 5.9211252386E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2585632744E+00 (GPa) Time for stress calculation : 0.048 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.040 sec +Total walltime : 8.887 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic index 18e7c845..946cd4bb 100644 --- a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic +++ b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.5231670889 Fractional coordinates of O: 0.4999275463 0.4999275463 0.4770262760 -Total free energy (Ha): -1.762283057274980E+01 +Total free energy (Ha): -1.762283057417159E+01 Atomic forces (Ha/Bohr): - -2.8155480116E-02 -5.2028522157E-07 -7.1050822344E-03 - 2.8155483734E-02 -5.1962968709E-07 -7.1051149759E-03 - -3.6180117433E-09 1.0399149087E-06 1.4210197210E-02 + -2.8155462943E-02 -5.0371409869E-07 -7.1051281584E-03 + 2.8155527706E-02 -5.0313644962E-07 -7.1051679765E-03 + -6.4763243087E-08 1.0068505483E-06 1.4210296135E-02 Stress (Ha/Bohr**2): - -5.9211257962E-03 -6.6710996677E-11 - -6.6710996677E-11 -5.4879210460E-03 + -5.9211252386E-03 -4.7865757833E-11 + -4.7865757833E-11 -5.4879213726E-03 Stress equiv. to all periodic (GPa): - -7.2585639580E+00 -8.1779386682E-08 - -8.1779386682E-08 -6.7275088015E+00 + -7.2585632744E+00 -5.8677467189E-08 + -5.8677467189E-08 -6.7275092018E+00 diff --git a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout index b561ea2a..bad0cc0c 100644 --- a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout +++ b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:43:44 2023 * +* Start time: Mon Jun 24 20:00:00 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,45 +91,46 @@ Pseudocharge radii of atom type 2 : 6.57 6.60 6.57 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 568.44 MB Estimated memory per processor : 5.92 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8255489030E+00 4.540E-01 1.011 -2 -5.8728189283E+00 9.166E-02 0.703 -3 -5.8740483590E+00 6.263E-02 0.554 -4 -5.8742240470E+00 4.311E-02 0.520 -5 -5.8742650978E+00 2.286E-02 0.497 -6 -5.8742714421E+00 9.442E-03 0.522 -7 -5.8742767489E+00 1.703E-03 0.485 -8 -5.8742768435E+00 5.931E-04 0.361 -9 -5.8742768484E+00 4.861E-04 0.364 -10 -5.8742768666E+00 9.288E-05 0.367 -11 -5.8742768634E+00 1.429E-05 0.228 -12 -5.8742768624E+00 1.056E-05 0.212 -13 -5.8742768617E+00 1.934E-06 0.194 -14 -5.8742768573E+00 7.446E-07 0.137 +1 -5.8255761310E+00 4.547E-01 1.284 +2 -5.8728204840E+00 9.189E-02 0.715 +3 -5.8740483955E+00 6.245E-02 0.582 +4 -5.8742239471E+00 4.297E-02 0.544 +5 -5.8742653277E+00 2.278E-02 0.541 +6 -5.8742714186E+00 9.460E-03 0.552 +7 -5.8742767519E+00 1.652E-03 0.511 +8 -5.8742768438E+00 5.856E-04 0.356 +9 -5.8742768489E+00 4.843E-04 0.381 +10 -5.8742768648E+00 9.401E-05 0.363 +11 -5.8742768642E+00 1.444E-05 0.239 +12 -5.8742768639E+00 1.062E-05 0.201 +13 -5.8742768632E+00 2.120E-06 0.205 +14 -5.8742768576E+00 7.783E-07 0.164 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742768573E+00 (Ha/atom) -Total free energy : -1.7622830572E+01 (Ha) -Band structure energy : -4.0593529626E+00 (Ha) -Exchange correlation energy : -4.9328633817E+00 (Ha) +Free energy per atom : -5.8742768576E+00 (Ha/atom) +Total free energy : -1.7622830573E+01 (Ha) +Band structure energy : -4.0593527980E+00 (Ha) +Exchange correlation energy : -4.9328633905E+00 (Ha) Self and correction energy : -2.6913674992E+01 (Ha) --Entropy*kb*T : -1.6944302626E-07 (Ha) -Fermi level : -1.8886848023E-01 (Ha) -RMS force : 2.4095715139E-02 (Ha/Bohr) -Maximum force : 2.9038680750E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Maximum stress : 5.9211395696E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2585808424E+00 (GPa) -Time for stress calculation : 0.051 (sec) +-Entropy*kb*T : -1.6944334894E-07 (Ha) +Fermi level : -1.8886846766E-01 (Ha) +RMS force : 2.4095819154E-02 (Ha/Bohr) +Maximum force : 2.9038783211E-02 (Ha/Bohr) +Time for force calculation : 0.031 (sec) +Maximum stress : 5.9211411260E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2585827503E+00 (GPa) +Time for stress calculation : 0.057 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 7.096 sec +Total walltime : 7.660 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic index 91bb8fa4..119312ec 100644 --- a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic +++ b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.4999275463 0.5231670889 0.2476307779 Fractional coordinates of O: 0.4999275463 0.4770262760 0.4999275463 -Total free energy (Ha): -1.762283057178214E+01 +Total free energy (Ha): -1.762283057288314E+01 Atomic forces (Ha/Bohr): - -7.9138219279E-07 -7.1051578655E-03 -2.8155360763E-02 - -7.9375324391E-07 -7.1052694254E-03 2.8155996261E-02 - 1.5851354367E-06 1.4210427291E-02 -6.3549739381E-07 + -8.1184328035E-07 -7.1052589088E-03 -2.8155332171E-02 + -8.1477577429E-07 -7.1053809557E-03 2.8156073789E-02 + 1.6266190546E-06 1.4210639865E-02 -7.4161806762E-07 Stress (Ha/Bohr**2): - -5.4879182730E-03 1.5638879404E-09 - 1.5638879404E-09 -5.9211395696E-03 + -5.4879196714E-03 1.6101055531E-09 + 1.6101055531E-09 -5.9211411260E-03 Stress equiv. to all periodic (GPa): - -6.7275054022E+00 1.9171321518E-06 - 1.9171321518E-06 -7.2585808424E+00 + -6.7275071164E+00 1.9737891980E-06 + 1.9737891980E-06 -7.2585827503E+00 diff --git a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout index 7eeb2728..feed703d 100644 --- a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout +++ b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:43:53 2023 * +* Start time: Mon Jun 24 20:00:09 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,47 +91,48 @@ Pseudocharge radii of atom type 2 : 6.60 6.57 6.57 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 568.44 MB Estimated memory per processor : 5.92 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8259993233E+00 4.547E-01 1.069 -2 -5.8709191124E+00 1.243E-01 0.780 -3 -5.8739362611E+00 9.321E-02 0.593 -4 -5.8741871400E+00 5.231E-02 0.558 -5 -5.8742200651E+00 3.953E-02 0.536 -6 -5.8742624310E+00 8.710E-03 0.593 -7 -5.8742755126E+00 4.116E-03 0.489 -8 -5.8742764036E+00 2.698E-03 0.459 -9 -5.8742768425E+00 3.778E-04 0.404 -10 -5.8742768634E+00 8.750E-05 0.382 -11 -5.8742768586E+00 3.617E-05 0.226 -12 -5.8742768562E+00 3.090E-05 0.219 -13 -5.8742768581E+00 1.239E-05 0.186 -14 -5.8742768674E+00 2.129E-06 0.201 -15 -5.8742768678E+00 1.232E-06 0.165 -16 -5.8742768641E+00 4.456E-07 0.133 +1 -5.8260209387E+00 4.553E-01 1.143 +2 -5.8709218730E+00 1.244E-01 0.748 +3 -5.8739355481E+00 9.310E-02 0.621 +4 -5.8741875909E+00 5.206E-02 0.584 +5 -5.8742204385E+00 3.938E-02 0.548 +6 -5.8742624532E+00 8.701E-03 0.609 +7 -5.8742755137E+00 4.103E-03 0.508 +8 -5.8742764097E+00 2.680E-03 0.461 +9 -5.8742768431E+00 3.828E-04 0.436 +10 -5.8742768641E+00 8.732E-05 0.368 +11 -5.8742768547E+00 3.893E-05 0.250 +12 -5.8742768559E+00 3.121E-05 0.223 +13 -5.8742768530E+00 1.666E-05 0.245 +14 -5.8742768682E+00 3.599E-06 0.216 +15 -5.8742768711E+00 1.464E-06 0.162 +16 -5.8742768679E+00 7.525E-07 0.137 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742768641E+00 (Ha/atom) -Total free energy : -1.7622830592E+01 (Ha) -Band structure energy : -4.0593525114E+00 (Ha) -Exchange correlation energy : -4.9328632420E+00 (Ha) +Free energy per atom : -5.8742768679E+00 (Ha/atom) +Total free energy : -1.7622830604E+01 (Ha) +Band structure energy : -4.0593514499E+00 (Ha) +Exchange correlation energy : -4.9328631326E+00 (Ha) Self and correction energy : -2.6913674992E+01 (Ha) --Entropy*kb*T : -1.6944351679E-07 (Ha) -Fermi level : -1.8886840342E-01 (Ha) -RMS force : 2.4095411788E-02 (Ha/Bohr) -Maximum force : 2.9038194062E-02 (Ha/Bohr) -Time for force calculation : 0.032 (sec) -Maximum stress : 5.9211263850E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2585646798E+00 (GPa) -Time for stress calculation : 0.049 (sec) +-Entropy*kb*T : -1.6944609099E-07 (Ha) +Fermi level : -1.8886831809E-01 (Ha) +RMS force : 2.4095657389E-02 (Ha/Bohr) +Maximum force : 2.9038494903E-02 (Ha/Bohr) +Time for force calculation : 0.031 (sec) +Maximum stress : 5.9211227070E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2585601710E+00 (GPa) +Time for stress calculation : 0.050 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.038 sec +Total walltime : 8.329 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic index 9fbdcc20..91c699a0 100644 --- a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic +++ b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.5231670889 0.2476307779 0.4999275463 Fractional coordinates of O: 0.4770262760 0.4999275463 0.4999275463 -Total free energy (Ha): -1.762283059226954E+01 +Total free energy (Ha): -1.762283060376244E+01 Atomic forces (Ha/Bohr): - -7.1049677968E-03 -2.8155570437E-02 -5.7855457093E-07 - -7.1050089929E-03 2.8155426382E-02 -5.7776586420E-07 - 1.4209976790E-02 1.4405560921E-07 1.1563204351E-06 + -7.1053162382E-03 -2.8155792781E-02 -5.2268423379E-07 + -7.1052974789E-03 2.8155146309E-02 -5.2273416554E-07 + 1.4210613717E-02 6.4647172999E-07 1.0454183993E-06 Stress (Ha/Bohr**2): - -5.9211263850E-03 -1.1460496038E-10 - -1.1460496038E-10 -5.4879144161E-03 + -5.9211227070E-03 -2.5502011238E-11 + -2.5502011238E-11 -5.4879106644E-03 Stress equiv. to all periodic (GPa): - -7.2585646798E+00 -1.4049143076E-07 - -1.4049143076E-07 -6.7275006740E+00 + -7.2585601710E+00 -3.1262294705E-08 + -3.1262294705E-08 -6.7274960750E+00 diff --git a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout index 8adb9cdb..b6ce61a9 100644 --- a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:00 2023 * +* Start time: Mon Jun 24 19:42:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,44 +91,45 @@ Pseudocharge radii of atom type 2 : 7.23 7.23 7.20 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 68.33 MB Estimated memory per processor : 1.42 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8439332392E+00 4.491E-01 0.165 -2 -5.8739671421E+00 5.851E-02 0.088 -3 -5.8741675617E+00 3.937E-02 0.081 -4 -5.8742250642E+00 2.116E-02 0.080 -5 -5.8742359783E+00 4.536E-03 0.073 -6 -5.8742368528E+00 1.696E-03 0.057 -7 -5.8742369654E+00 8.242E-04 0.057 -8 -5.8742369903E+00 1.545E-04 0.053 -9 -5.8742370009E+00 6.177E-05 0.046 -10 -5.8742369940E+00 2.017E-05 0.035 -11 -5.8742369948E+00 1.237E-05 0.032 -12 -5.8742369949E+00 1.725E-06 0.029 -13 -5.8742369891E+00 5.942E-07 0.024 +1 -5.8439474740E+00 4.496E-01 0.144 +2 -5.8739676544E+00 5.886E-02 0.087 +3 -5.8741675897E+00 3.932E-02 0.078 +4 -5.8742253059E+00 2.100E-02 0.075 +5 -5.8742359763E+00 4.541E-03 0.072 +6 -5.8742368510E+00 1.681E-03 0.057 +7 -5.8742369649E+00 8.265E-04 0.058 +8 -5.8742369904E+00 1.575E-04 0.052 +9 -5.8742370010E+00 6.254E-05 0.046 +10 -5.8742369942E+00 1.967E-05 0.034 +11 -5.8742369949E+00 1.231E-05 0.031 +12 -5.8742369949E+00 1.763E-06 0.029 +13 -5.8742369891E+00 6.019E-07 0.024 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.8742369891E+00 (Ha/atom) Total free energy : -1.7622710967E+01 (Ha) -Band structure energy : -4.0591799126E+00 (Ha) -Exchange correlation energy : -4.9328875947E+00 (Ha) +Band structure energy : -4.0591798372E+00 (Ha) +Exchange correlation energy : -4.9328875937E+00 (Ha) Self and correction energy : -2.6913043403E+01 (Ha) --Entropy*kb*T : -1.7037245214E-07 (Ha) -Fermi level : -1.8886552149E-01 (Ha) -RMS force : 2.4015804744E-02 (Ha/Bohr) -Maximum force : 2.9014931214E-02 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Maximum stress : 5.9325757803E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2726002147E+00 (GPa) +-Entropy*kb*T : -1.7037259004E-07 (Ha) +Fermi level : -1.8886551129E-01 (Ha) +RMS force : 2.4015832351E-02 (Ha/Bohr) +Maximum force : 2.9014954906E-02 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Maximum stress : 5.9325753899E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2725997361E+00 (GPa) Time for stress calculation : 0.027 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.059 sec +Total walltime : 1.091 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic index 62a7984b..84f8c144 100644 --- a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic +++ b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.5231670889 Fractional coordinates of O: 0.4999275463 0.4999275463 0.4770262760 -Total free energy (Ha): -1.762271096727908E+01 +Total free energy (Ha): -1.762271096715512E+01 Atomic forces (Ha/Bohr): - -2.8155564295E-02 -4.4955363197E-07 -7.0093104098E-03 - 2.8155570583E-02 -4.5747467611E-07 -7.0084444459E-03 - -6.2886900432E-09 9.0702830807E-07 1.4017754856E-02 + -2.8155581372E-02 -4.4942661202E-07 -7.0093398860E-03 + 2.8155566755E-02 -4.5727635017E-07 -7.0084713209E-03 + 1.4616823988E-08 9.0670296219E-07 1.4017811207E-02 Stress (Ha/Bohr**2): - -5.9325757803E-03 4.5120499128E-10 - 4.5120499128E-10 -5.4930040112E-03 + -5.9325753899E-03 4.3143003187E-10 + 4.3143003187E-10 -5.4930051785E-03 Stress equiv. to all periodic (GPa): - -7.2726002147E+00 5.5312121379E-07 - 5.5312121379E-07 -6.7337398847E+00 + -7.2725997361E+00 5.2887957248E-07 + 5.2887957248E-07 -6.7337413157E+00 diff --git a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout index 1ac7be84..c9c476df 100644 --- a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:05 2023 * +* Start time: Mon Jun 24 19:42:48 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,44 +91,45 @@ Pseudocharge radii of atom type 2 : 7.23 7.20 7.23 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 68.33 MB Estimated memory per processor : 1.42 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8491480397E+00 4.530E-01 0.162 -2 -5.8736220648E+00 7.081E-02 0.091 -3 -5.8741465177E+00 4.382E-02 0.089 -4 -5.8741492122E+00 3.840E-02 0.066 -5 -5.8742161138E+00 1.491E-02 0.078 -6 -5.8742368030E+00 2.270E-03 0.073 -7 -5.8742368796E+00 1.907E-03 0.059 -8 -5.8742369805E+00 2.015E-04 0.056 -9 -5.8742369982E+00 5.636E-05 0.039 -10 -5.8742369986E+00 6.759E-05 0.032 -11 -5.8742369898E+00 4.651E-06 0.032 -12 -5.8742369901E+00 2.018E-06 0.024 -13 -5.8742369925E+00 6.819E-07 0.023 +1 -5.8491525603E+00 4.533E-01 0.139 +2 -5.8736220322E+00 7.123E-02 0.090 +3 -5.8741464788E+00 4.395E-02 0.081 +4 -5.8741486706E+00 3.852E-02 0.065 +5 -5.8742159058E+00 1.500E-02 0.077 +6 -5.8742367991E+00 2.268E-03 0.073 +7 -5.8742368727E+00 1.949E-03 0.057 +8 -5.8742369814E+00 1.986E-04 0.055 +9 -5.8742369979E+00 5.600E-05 0.040 +10 -5.8742369984E+00 6.658E-05 0.031 +11 -5.8742369899E+00 4.510E-06 0.031 +12 -5.8742369901E+00 2.050E-06 0.023 +13 -5.8742369943E+00 6.326E-07 0.023 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742369925E+00 (Ha/atom) -Total free energy : -1.7622710977E+01 (Ha) -Band structure energy : -4.0591773014E+00 (Ha) -Exchange correlation energy : -4.9328875983E+00 (Ha) +Free energy per atom : -5.8742369943E+00 (Ha/atom) +Total free energy : -1.7622710983E+01 (Ha) +Band structure energy : -4.0591770746E+00 (Ha) +Exchange correlation energy : -4.9328876076E+00 (Ha) Self and correction energy : -2.6913043403E+01 (Ha) --Entropy*kb*T : -1.7037737881E-07 (Ha) -Fermi level : -1.8886521280E-01 (Ha) -RMS force : 2.4015841571E-02 (Ha/Bohr) -Maximum force : 2.9015141217E-02 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Maximum stress : 5.9325752708E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2725995901E+00 (GPa) +-Entropy*kb*T : -1.7037804696E-07 (Ha) +Fermi level : -1.8886519135E-01 (Ha) +RMS force : 2.4015941451E-02 (Ha/Bohr) +Maximum force : 2.9015191862E-02 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Maximum stress : 5.9325763230E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2726008800E+00 (GPa) Time for stress calculation : 0.027 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.038 sec +Total walltime : 0.999 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic index c3a49ad8..c10fa403 100644 --- a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic +++ b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.4999275463 0.5231670889 0.2476307779 Fractional coordinates of O: 0.4999275463 0.4770262760 0.4999275463 -Total free energy (Ha): -1.762271097746737E+01 +Total free energy (Ha): -1.762271098288629E+01 Atomic forces (Ha/Bohr): - -5.4742905332E-07 -7.0092793410E-03 -2.8155233071E-02 - -5.5376517172E-07 -7.0085017952E-03 2.8155981995E-02 - 1.1011942250E-06 1.4017781136E-02 -7.4892388625E-07 + -5.4830750133E-07 -7.0093836406E-03 -2.8155246747E-02 + -5.5464729555E-07 -7.0086080220E-03 2.8156007744E-02 + 1.1029547969E-06 1.4017991663E-02 -7.6099648832E-07 Stress (Ha/Bohr**2): - -5.4930409505E-03 -2.7199801871E-10 - -2.7199801871E-10 -5.9325752708E-03 + -5.4930450786E-03 -2.7118505340E-10 + -2.7118505340E-10 -5.9325763230E-03 Stress equiv. to all periodic (GPa): - -6.7337851678E+00 -3.3343574908E-07 - -3.3343574908E-07 -7.2725995901E+00 + -6.7337902282E+00 -3.3243915470E-07 + -3.3243915470E-07 -7.2726008800E+00 diff --git a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout index f0361854..050bd0fb 100644 --- a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:10 2023 * +* Start time: Mon Jun 24 19:42:53 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,45 +91,46 @@ Pseudocharge radii of atom type 2 : 7.20 7.23 7.23 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 68.33 MB Estimated memory per processor : 1.42 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8502561457E+00 4.344E-01 0.284 -2 -5.8736007763E+00 8.084E-02 0.138 -3 -5.8741481008E+00 3.820E-02 0.131 -4 -5.8742112179E+00 2.383E-02 0.132 -5 -5.8742248887E+00 1.379E-02 0.171 -6 -5.8742367516E+00 3.760E-03 0.124 -7 -5.8742369059E+00 2.007E-03 0.109 -8 -5.8742369711E+00 4.868E-04 0.091 -9 -5.8742369937E+00 1.829E-04 0.097 -10 -5.8742369953E+00 2.307E-05 0.185 -11 -5.8742369937E+00 6.937E-06 0.401 -12 -5.8742369937E+00 4.045E-06 0.249 -13 -5.8742369966E+00 1.265E-06 0.312 -14 -5.8742369942E+00 2.537E-07 0.259 +1 -5.8502582508E+00 4.349E-01 0.134 +2 -5.8736015162E+00 8.124E-02 0.073 +3 -5.8741480998E+00 3.825E-02 0.077 +4 -5.8742110057E+00 2.383E-02 0.073 +5 -5.8742250593E+00 1.374E-02 0.077 +6 -5.8742367527E+00 3.742E-03 0.068 +7 -5.8742369060E+00 1.996E-03 0.051 +8 -5.8742369708E+00 4.772E-04 0.053 +9 -5.8742369938E+00 1.823E-04 0.050 +10 -5.8742369950E+00 2.368E-05 0.038 +11 -5.8742369940E+00 6.731E-06 0.028 +12 -5.8742369989E+00 4.120E-06 0.023 +13 -5.8742370006E+00 1.533E-06 0.019 +14 -5.8742369960E+00 3.257E-07 0.018 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742369942E+00 (Ha/atom) -Total free energy : -1.7622710983E+01 (Ha) -Band structure energy : -4.0591759549E+00 (Ha) -Exchange correlation energy : -4.9328874269E+00 (Ha) +Free energy per atom : -5.8742369960E+00 (Ha/atom) +Total free energy : -1.7622710988E+01 (Ha) +Band structure energy : -4.0591762944E+00 (Ha) +Exchange correlation energy : -4.9328874736E+00 (Ha) Self and correction energy : -2.6913043403E+01 (Ha) --Entropy*kb*T : -1.7037926672E-07 (Ha) -Fermi level : -1.8886506182E-01 (Ha) -RMS force : 2.4015568058E-02 (Ha/Bohr) -Maximum force : 2.9014830157E-02 (Ha/Bohr) -Time for force calculation : 0.067 (sec) -Maximum stress : 5.9325637883E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2725855140E+00 (GPa) -Time for stress calculation : 0.313 (sec) +-Entropy*kb*T : -1.7037821276E-07 (Ha) +Fermi level : -1.8886508936E-01 (Ha) +RMS force : 2.4015584948E-02 (Ha/Bohr) +Maximum force : 2.9014855326E-02 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Maximum stress : 5.9325664285E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2725887506E+00 (GPa) +Time for stress calculation : 0.026 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.159 sec +Total walltime : 0.997 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic index 2b382535..ec5dfdb5 100644 --- a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic +++ b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.5231670889 0.2476307779 0.4999275463 Fractional coordinates of O: 0.4770262760 0.4999275463 0.4999275463 -Total free energy (Ha): -1.762271098272118E+01 +Total free energy (Ha): -1.762271098789799E+01 Atomic forces (Ha/Bohr): - -7.0090746332E-03 -2.8155210953E-02 -5.7020742170E-07 - -7.0082679449E-03 2.8155719652E-02 -5.7642191928E-07 - 1.4017342578E-02 -5.0869871674E-07 1.1466293410E-06 + -7.0090738926E-03 -2.8155239184E-02 -5.5838431431E-07 + -7.0082669721E-03 2.8155745831E-02 -5.6464081966E-07 + 1.4017340865E-02 -5.0664733011E-07 1.1230251340E-06 Stress (Ha/Bohr**2): - -5.9325637883E-03 -3.2714089682E-11 - -3.2714089682E-11 -5.4930317100E-03 + -5.9325664285E-03 -2.1596057106E-11 + -2.1596057106E-11 -5.4930325443E-03 Stress equiv. to all periodic (GPa): - -7.2725855140E+00 -4.0103406084E-08 - -4.0103406084E-08 -6.7337738401E+00 + -7.2725887506E+00 -2.6474080630E-08 + -2.6474080630E-08 -6.7337748628E+00 diff --git a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout index c5899d04..326753a4 100644 --- a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout +++ b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:10:57 2023 * +* Start time: Mon Jun 24 20:10:54 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,38 +92,39 @@ Pseudocharge radii of atom type 2 : 6.61 6.61 6.96 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 3.79 MB Estimated memory per processor : 40.43 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8961964522E+00 3.466E-01 0.039 -2 -5.9126542824E+00 5.173E-02 0.025 -3 -5.9129391849E+00 3.095E-02 0.007 -4 -5.9129896733E+00 1.500E-02 0.006 -5 -5.9129894346E+00 1.197E-02 0.005 -6 -5.9129997605E+00 2.427E-03 0.005 -7 -5.9130005788E+00 1.633E-03 0.003 -8 -5.9130002264E+00 1.372E-04 0.005 -9 -5.9130003952E+00 1.353E-04 0.003 -10 -5.9130000497E+00 5.248E-05 0.003 +1 -5.8961959432E+00 3.462E-01 0.038 +2 -5.9126541056E+00 5.204E-02 0.019 +3 -5.9129391195E+00 3.137E-02 0.028 +4 -5.9129895179E+00 1.504E-02 0.025 +5 -5.9129907517E+00 1.114E-02 0.005 +6 -5.9129998303E+00 2.155E-03 0.005 +7 -5.9130009636E+00 1.617E-03 0.012 +8 -5.9130002319E+00 1.199E-04 0.004 +9 -5.9130003227E+00 1.261E-04 0.003 +10 -5.9130000529E+00 5.245E-05 0.002 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9130000497E+00 (Ha/atom) -Total free energy : -1.7739000149E+01 (Ha) -Band structure energy : -4.1063881691E+00 (Ha) -Exchange correlation energy : -5.0199725869E+00 (Ha) +Free energy per atom : -5.9130000529E+00 (Ha/atom) +Total free energy : -1.7739000159E+01 (Ha) +Band structure energy : -4.1064609653E+00 (Ha) +Exchange correlation energy : -5.0199746483E+00 (Ha) Self and correction energy : -2.7090222185E+01 (Ha) --Entropy*kb*T : -2.7475927985E-08 (Ha) -Fermi level : -1.8896920707E-01 (Ha) -RMS force : 2.6756204762E-02 (Ha/Bohr) -Maximum force : 3.1649561802E-02 (Ha/Bohr) -Time for force calculation : 0.006 (sec) +-Entropy*kb*T : -2.7470885698E-08 (Ha) +Fermi level : -1.8897844507E-01 (Ha) +RMS force : 2.6749339928E-02 (Ha/Bohr) +Maximum force : 3.1635869751E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.183 sec +Total walltime : 0.380 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic index 3de7994b..350bba1c 100644 --- a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic +++ b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.6643391605 Fractional coordinates of O: 0.4999275463 0.4999275463 0.6057476521 -Total free energy (Ha): -1.773900014923769E+01 +Total free energy (Ha): -1.773900015868060E+01 Atomic forces (Ha/Bohr): - -1.8191238776E-02 3.6990956704E-04 1.5834572033E-02 - 1.8717562037E-02 3.6995557904E-04 1.5801962948E-02 - -5.2632326167E-04 -7.3986514609E-04 -3.1636534981E-02 + -1.8192579282E-02 3.6989488879E-04 1.5827722360E-02 + 1.8718868842E-02 3.6994050295E-04 1.5795116187E-02 + -5.2628956015E-04 -7.3983539174E-04 -3.1622838547E-02 diff --git a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout index b497abf1..4e1424bd 100644 --- a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout +++ b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:29 2023 * +* Start time: Mon Jun 24 19:45:41 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,38 +92,39 @@ Pseudocharge radii of atom type 2 : 6.61 6.61 6.96 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 3.78 MB Estimated memory per processor : 80.64 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8961449347E+00 3.459E-01 0.028 -2 -5.9126482563E+00 5.210E-02 0.007 -3 -5.9129388351E+00 3.088E-02 0.007 -4 -5.9129865480E+00 1.668E-02 0.007 -5 -5.9129845862E+00 1.371E-02 0.006 -6 -5.9129994835E+00 3.260E-03 0.005 -7 -5.9130003299E+00 1.709E-03 0.004 -8 -5.9130004821E+00 3.089E-04 0.004 -9 -5.9130006033E+00 2.467E-04 0.003 -10 -5.9130004206E+00 7.670E-05 0.003 +1 -5.8961446245E+00 3.455E-01 0.027 +2 -5.9126479907E+00 5.240E-02 0.007 +3 -5.9129387717E+00 3.130E-02 0.006 +4 -5.9129862537E+00 1.678E-02 0.006 +5 -5.9129857233E+00 1.313E-02 0.005 +6 -5.9129995495E+00 3.120E-03 0.005 +7 -5.9130005134E+00 1.717E-03 0.004 +8 -5.9130004702E+00 3.460E-04 0.004 +9 -5.9130001790E+00 2.638E-04 0.003 +10 -5.9130004855E+00 8.722E-05 0.003 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9130004206E+00 (Ha/atom) -Total free energy : -1.7739001262E+01 (Ha) -Band structure energy : -4.1060499669E+00 (Ha) -Exchange correlation energy : -5.0199614930E+00 (Ha) +Free energy per atom : -5.9130004855E+00 (Ha/atom) +Total free energy : -1.7739001456E+01 (Ha) +Band structure energy : -4.1061190287E+00 (Ha) +Exchange correlation energy : -5.0199719508E+00 (Ha) Self and correction energy : -2.7090222185E+01 (Ha) --Entropy*kb*T : -2.7514395022E-08 (Ha) -Fermi level : -1.8892781381E-01 (Ha) -RMS force : 2.6713293935E-02 (Ha/Bohr) -Maximum force : 3.1575702218E-02 (Ha/Bohr) -Time for force calculation : 0.006 (sec) +-Entropy*kb*T : -2.7503374836E-08 (Ha) +Fermi level : -1.8893640221E-01 (Ha) +RMS force : 2.6698608052E-02 (Ha/Bohr) +Maximum force : 3.1542952000E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.128 sec +Total walltime : 0.159 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic index 24f22a4b..996989b6 100644 --- a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic +++ b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.6643391605 Fractional coordinates of O: 0.4999275463 0.4999275463 0.6057476521 -Total free energy (Ha): -1.773900126190424E+01 +Total free energy (Ha): -1.773900145646490E+01 Atomic forces (Ha/Bohr): - -1.8187053536E-02 3.6978315120E-04 1.5797601218E-02 - 1.8712765121E-02 3.6982734618E-04 1.5765059858E-02 - -5.2571158475E-04 -7.3961049737E-04 -3.1562661076E-02 + -1.8193518837E-02 3.6979540745E-04 1.5781225751E-02 + 1.8719431730E-02 3.6984115847E-04 1.5748667593E-02 + -5.2591289254E-04 -7.3963656592E-04 -3.1529893344E-02 diff --git a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout index 55280083..8e57a0e2 100644 --- a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout +++ b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:44:04 2023 * +* Start time: Mon Jun 24 20:00:18 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,50 +92,51 @@ Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 865.96 MB Estimated memory per processor : 9.02 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8783761050E+00 1.129E-01 1.179 -2 -5.8982460471E+00 8.420E-02 0.597 -3 -5.8953960351E+00 4.528E-02 0.665 -4 -5.8952390390E+00 3.389E-02 0.632 -5 -5.8950044496E+00 6.975E-03 0.569 -6 -5.8949804253E+00 4.175E-03 0.612 -7 -5.8949972767E+00 1.603E-03 0.566 -8 -5.8950043717E+00 1.415E-03 0.604 -9 -5.8950209613E+00 5.340E-04 0.571 -10 -5.8950289371E+00 3.713E-04 0.638 -11 -5.8950357183E+00 1.306E-04 0.563 -12 -5.8950383651E+00 7.138E-05 0.509 -13 -5.8950395534E+00 3.254E-05 0.489 -14 -5.8950399379E+00 2.188E-05 0.451 -15 -5.8950399667E+00 1.134E-05 0.467 -16 -5.8950400082E+00 6.304E-06 0.401 -17 -5.8950400071E+00 3.604E-06 0.446 -18 -5.8950400184E+00 1.348E-06 0.391 -19 -5.8950400152E+00 8.306E-07 0.393 +1 -5.8783969158E+00 1.129E-01 1.347 +2 -5.8982443232E+00 8.419E-02 0.664 +3 -5.8953948426E+00 4.528E-02 0.694 +4 -5.8952382598E+00 3.389E-02 0.690 +5 -5.8950032691E+00 6.973E-03 0.624 +6 -5.8949794811E+00 4.175E-03 0.664 +7 -5.8949968373E+00 1.602E-03 0.620 +8 -5.8950039629E+00 1.414E-03 0.661 +9 -5.8950207868E+00 5.333E-04 0.632 +10 -5.8950288311E+00 3.713E-04 0.638 +11 -5.8950356898E+00 1.305E-04 0.604 +12 -5.8950383618E+00 7.132E-05 0.567 +13 -5.8950395491E+00 3.257E-05 0.500 +14 -5.8950399382E+00 2.144E-05 0.534 +15 -5.8950399668E+00 1.131E-05 0.513 +16 -5.8950400078E+00 6.189E-06 0.443 +17 -5.8950400074E+00 3.626E-06 0.502 +18 -5.8950400184E+00 1.366E-06 0.440 +19 -5.8950400153E+00 8.676E-07 0.437 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950400152E+00 (Ha/atom) +Free energy per atom : -5.8950400153E+00 (Ha/atom) Total free energy : -1.7685120046E+01 (Ha) -Band structure energy : -4.2451126563E+00 (Ha) -Exchange correlation energy : -4.8893741438E+00 (Ha) +Band structure energy : -4.2451127572E+00 (Ha) +Exchange correlation energy : -4.8893741224E+00 (Ha) Self and correction energy : -2.6913658068E+01 (Ha) -Entropy*kb*T : -2.2710814618E-10 (Ha) -Fermi level : -2.2199608406E-01 (Ha) -RMS force : 1.9797990217E-02 (Ha/Bohr) -Maximum force : 2.3630187513E-02 (Ha/Bohr) -Time for force calculation : 0.026 (sec) -Maximum stress : 1.9995448047E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0014611779E+00 (GPa) +Fermi level : -2.2199611110E-01 (Ha) +RMS force : 1.9797921392E-02 (Ha/Bohr) +Maximum force : 2.3630172246E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Maximum stress : 1.9995445458E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0014607892E+00 (GPa) Time for stress calculation : 0.037 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 11.532 sec +Total walltime : 12.673 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic index 8197fc20..5f1a4f04 100644 --- a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic +++ b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.768512004556049E+01 +Total free energy (Ha): -1.768512004596904E+01 Atomic forces (Ha/Bohr): - -6.0668133601E-03 7.9138325925E-09 -2.2838115893E-02 - -6.0667915525E-03 2.4623245684E-08 2.2838112075E-02 - 1.2133604913E-02 -3.2537078277E-08 3.8180528458E-09 + -6.0667225588E-03 3.2238840077E-08 -2.2838124218E-02 + -6.0667012288E-03 4.7937052327E-08 2.2838125637E-02 + 1.2133423788E-02 -8.0175892403E-08 -1.4191558570E-09 Stress (Ha/Bohr): - -1.9995448047E-02 + -1.9995445458E-02 Stress equiv. to all periodic (GPa): - -3.0014611779E+00 + -3.0014607892E+00 diff --git a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout index 33121ddb..6e848872 100644 --- a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout +++ b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:44:17 2023 * +* Start time: Mon Jun 24 20:00:33 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,51 +92,52 @@ Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 865.96 MB Estimated memory per processor : 9.02 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8879075728E+00 1.272E-01 1.183 -2 -5.8964315645E+00 8.117E-02 0.593 -3 -5.8954714465E+00 5.363E-02 0.664 -4 -5.8951561947E+00 2.128E-02 0.630 -5 -5.8949359565E+00 5.985E-03 0.640 -6 -5.8949837677E+00 4.484E-03 0.623 -7 -5.8950025765E+00 1.658E-03 0.692 -8 -5.8950091246E+00 8.797E-04 0.584 -9 -5.8950201136E+00 6.041E-04 0.618 -10 -5.8950335419E+00 2.931E-04 0.560 -11 -5.8950365811E+00 1.333E-04 0.558 -12 -5.8950391389E+00 5.046E-05 0.533 -13 -5.8950397295E+00 4.512E-05 0.470 -14 -5.8950399437E+00 1.273E-05 0.477 -15 -5.8950399813E+00 8.959E-06 0.478 -16 -5.8950400110E+00 4.303E-06 0.436 -17 -5.8950400191E+00 2.263E-06 0.439 -18 -5.8950400190E+00 1.433E-06 0.398 -19 -5.8950400181E+00 1.154E-06 0.419 -20 -5.8950400195E+00 4.422E-07 0.346 +1 -5.8879189566E+00 1.272E-01 1.275 +2 -5.8964323129E+00 8.116E-02 0.640 +3 -5.8954708249E+00 5.363E-02 0.714 +4 -5.8951545284E+00 2.127E-02 0.680 +5 -5.8949342005E+00 5.984E-03 0.648 +6 -5.8949831603E+00 4.484E-03 0.675 +7 -5.8950021140E+00 1.658E-03 0.632 +8 -5.8950086917E+00 8.791E-04 0.631 +9 -5.8950199282E+00 6.041E-04 0.650 +10 -5.8950334851E+00 2.943E-04 0.637 +11 -5.8950365591E+00 1.334E-04 0.600 +12 -5.8950391365E+00 5.031E-05 0.549 +13 -5.8950397281E+00 4.491E-05 0.510 +14 -5.8950399432E+00 1.278E-05 0.482 +15 -5.8950399807E+00 8.964E-06 0.500 +16 -5.8950400110E+00 4.248E-06 0.474 +17 -5.8950400190E+00 2.258E-06 0.474 +18 -5.8950400190E+00 1.424E-06 0.492 +19 -5.8950400181E+00 1.142E-06 0.450 +20 -5.8950400195E+00 4.411E-07 0.379 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.8950400195E+00 (Ha/atom) Total free energy : -1.7685120059E+01 (Ha) -Band structure energy : -4.2451090849E+00 (Ha) -Exchange correlation energy : -4.8893751177E+00 (Ha) +Band structure energy : -4.2451092137E+00 (Ha) +Exchange correlation energy : -4.8893751130E+00 (Ha) Self and correction energy : -2.6913658068E+01 (Ha) -Entropy*kb*T : -2.2711239799E-10 (Ha) -Fermi level : -2.2199575046E-01 (Ha) -RMS force : 1.9797715743E-02 (Ha/Bohr) -Maximum force : 2.3630100797E-02 (Ha/Bohr) +Fermi level : -2.2199576651E-01 (Ha) +RMS force : 1.9797698385E-02 (Ha/Bohr) +Maximum force : 2.3630095985E-02 (Ha/Bohr) Time for force calculation : 0.024 (sec) -Maximum stress : 1.9994998094E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0013936366E+00 (GPa) +Maximum stress : 1.9994998346E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0013936744E+00 (GPa) Time for stress calculation : 0.037 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.145 sec +Total walltime : 13.037 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic index 0ac0081c..c63df69d 100644 --- a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic +++ b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5000000000 0.2615795539 0.5263661788 Fractional coordinates of O: 0.5000000000 0.5000000000 0.4472676424 -Total free energy (Ha): -1.768512005855946E+01 +Total free energy (Ha): -1.768512005851716E+01 Atomic forces (Ha/Bohr): - 1.2384820476E-07 -2.2837883118E-02 -6.0665616015E-03 - 1.1981330413E-07 2.2838086321E-02 -6.0665869203E-03 - -2.4366150889E-07 -2.0320252850E-07 1.2133148522E-02 + 1.1002041577E-07 -2.2837896485E-02 -6.0665375697E-03 + 1.0502926603E-07 2.2838089305E-02 -6.0665569441E-03 + -2.1504968180E-07 -1.9282025630E-07 1.2133094514E-02 Stress (Ha/Bohr): - -1.9994998094E-02 + -1.9994998346E-02 Stress equiv. to all periodic (GPa): - -3.0013936366E+00 + -3.0013936744E+00 diff --git a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout index 387ba416..fb8ef477 100644 --- a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout +++ b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:44:31 2023 * +* Start time: Mon Jun 24 20:00:47 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,52 +92,53 @@ Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 865.96 MB Estimated memory per processor : 9.02 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8695992914E+00 1.168E-01 1.141 -2 -5.8978987328E+00 8.465E-02 0.629 -3 -5.8961721673E+00 5.697E-02 0.626 -4 -5.8953589758E+00 3.286E-02 0.646 -5 -5.8949356389E+00 6.453E-03 0.658 -6 -5.8950059852E+00 2.762E-03 0.579 -7 -5.8950085446E+00 1.971E-03 0.606 -8 -5.8950202167E+00 9.029E-04 0.632 -9 -5.8950224186E+00 6.104E-04 0.594 -10 -5.8950300933E+00 2.497E-04 0.567 -11 -5.8950365443E+00 1.498E-04 0.536 -12 -5.8950383159E+00 6.946E-05 0.501 -13 -5.8950391788E+00 4.950E-05 0.462 -14 -5.8950398738E+00 2.651E-05 0.462 -15 -5.8950399691E+00 1.044E-05 0.457 -16 -5.8950399983E+00 6.441E-06 0.469 -17 -5.8950400137E+00 4.406E-06 0.446 -18 -5.8950400176E+00 2.841E-06 0.431 -19 -5.8950400156E+00 2.188E-06 0.395 -20 -5.8950400205E+00 1.260E-06 0.423 -21 -5.8950400114E+00 7.172E-07 0.360 +1 -5.8696307496E+00 1.168E-01 1.289 +2 -5.8978976712E+00 8.464E-02 0.658 +3 -5.8961712703E+00 5.696E-02 0.669 +4 -5.8953578637E+00 3.285E-02 0.689 +5 -5.8949338781E+00 6.452E-03 0.684 +6 -5.8950055732E+00 2.761E-03 0.630 +7 -5.8950083045E+00 1.970E-03 0.656 +8 -5.8950200028E+00 9.027E-04 0.552 +9 -5.8950222163E+00 6.114E-04 0.640 +10 -5.8950299942E+00 2.498E-04 0.564 +11 -5.8950365120E+00 1.498E-04 0.576 +12 -5.8950383007E+00 6.950E-05 0.548 +13 -5.8950391686E+00 4.962E-05 0.504 +14 -5.8950398710E+00 2.668E-05 0.428 +15 -5.8950399673E+00 1.064E-05 0.495 +16 -5.8950399983E+00 6.412E-06 0.428 +17 -5.8950400129E+00 4.420E-06 0.468 +18 -5.8950400170E+00 2.807E-06 0.465 +19 -5.8950400153E+00 2.158E-06 0.433 +20 -5.8950400204E+00 1.242E-06 0.337 +21 -5.8950400109E+00 7.249E-07 0.393 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950400114E+00 (Ha/atom) -Total free energy : -1.7685120034E+01 (Ha) -Band structure energy : -4.2451086952E+00 (Ha) -Exchange correlation energy : -4.8893746438E+00 (Ha) +Free energy per atom : -5.8950400109E+00 (Ha/atom) +Total free energy : -1.7685120033E+01 (Ha) +Band structure energy : -4.2451090926E+00 (Ha) +Exchange correlation energy : -4.8893746202E+00 (Ha) Self and correction energy : -2.6913658068E+01 (Ha) --Entropy*kb*T : -2.2710648532E-10 (Ha) -Fermi level : -2.2199554887E-01 (Ha) -RMS force : 1.9798099521E-02 (Ha/Bohr) -Maximum force : 2.3630228683E-02 (Ha/Bohr) -Time for force calculation : 0.024 (sec) -Maximum stress : 1.9995482762E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0014663888E+00 (GPa) -Time for stress calculation : 0.036 (sec) +-Entropy*kb*T : -2.2710645210E-10 (Ha) +Fermi level : -2.2199559770E-01 (Ha) +RMS force : 1.9798086695E-02 (Ha/Bohr) +Maximum force : 2.3630220121E-02 (Ha/Bohr) +Time for force calculation : 0.025 (sec) +Maximum stress : 1.9995494024E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0014680793E+00 (GPa) +Time for stress calculation : 0.037 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.435 sec +Total walltime : 19.014 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic index 0ac3fb56..ae87e010 100644 --- a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic +++ b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.2615795539 0.5263661788 0.5000000000 Fractional coordinates of O: 0.5000000000 0.4472676424 0.5000000000 -Total free energy (Ha): -1.768512003420291E+01 +Total free energy (Ha): -1.768512003260819E+01 Atomic forces (Ha/Bohr): - -2.2838128579E-02 -6.0669259609E-03 8.6104316366E-08 - 2.2838130499E-02 -6.0669159500E-03 1.0969142268E-07 - -1.9196730696E-09 1.2133841911E-02 -1.9579573905E-07 + -2.2838122628E-02 -6.0669150142E-03 8.2547075806E-08 + 2.2838124714E-02 -6.0669053053E-03 1.0605147100E-07 + -2.0863714236E-09 1.2133820319E-02 -1.8859854681E-07 Stress (Ha/Bohr): - -1.9995482762E-02 + -1.9995494024E-02 Stress equiv. to all periodic (GPa): - -3.0014663888E+00 + -3.0014680793E+00 diff --git a/tests/H2O_wire/standard_orientation1/H2O_wire.refout b/tests/H2O_wire/standard_orientation1/H2O_wire.refout index 2a36c64d..2b7c3336 100644 --- a/tests/H2O_wire/standard_orientation1/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation1/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:17 2023 * +* Start time: Mon Jun 24 19:42:57 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,50 +92,51 @@ Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 101.54 MB Estimated memory per processor : 2.12 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9047046483E+00 1.233E-01 0.170 -2 -5.8978238862E+00 7.824E-02 0.090 -3 -5.8954503193E+00 4.642E-02 0.092 -4 -5.8949857481E+00 1.035E-02 0.090 -5 -5.8949175097E+00 5.407E-03 0.090 -6 -5.8949745515E+00 1.772E-03 0.078 -7 -5.8949797856E+00 1.274E-03 0.087 -8 -5.8949915680E+00 6.136E-04 0.091 -9 -5.8950036438E+00 2.646E-04 0.081 -10 -5.8950073346E+00 1.769E-04 0.082 -11 -5.8950118302E+00 5.978E-05 0.067 -12 -5.8950123712E+00 4.527E-05 0.070 -13 -5.8950127884E+00 3.163E-05 0.067 -14 -5.8950128844E+00 1.069E-05 0.065 -15 -5.8950129201E+00 6.060E-06 0.065 -16 -5.8950129331E+00 5.048E-06 0.061 -17 -5.8950129355E+00 2.756E-06 0.063 -18 -5.8950129382E+00 1.926E-06 0.062 -19 -5.8950129346E+00 9.276E-07 0.054 +1 -5.9047046915E+00 1.233E-01 0.144 +2 -5.8978236176E+00 7.823E-02 0.081 +3 -5.8954493804E+00 4.642E-02 0.083 +4 -5.8949837861E+00 1.034E-02 0.078 +5 -5.8949161434E+00 5.407E-03 0.081 +6 -5.8949741161E+00 1.771E-03 0.071 +7 -5.8949793912E+00 1.273E-03 0.087 +8 -5.8949913889E+00 6.134E-04 0.077 +9 -5.8950035389E+00 2.648E-04 0.072 +10 -5.8950072874E+00 1.769E-04 0.075 +11 -5.8950118202E+00 5.994E-05 0.062 +12 -5.8950123671E+00 4.538E-05 0.063 +13 -5.8950127864E+00 3.173E-05 0.061 +14 -5.8950128837E+00 1.070E-05 0.061 +15 -5.8950129198E+00 6.080E-06 0.061 +16 -5.8950129331E+00 5.077E-06 0.055 +17 -5.8950129351E+00 2.791E-06 0.057 +18 -5.8950129382E+00 1.925E-06 0.056 +19 -5.8950129345E+00 9.594E-07 0.051 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950129346E+00 (Ha/atom) +Free energy per atom : -5.8950129345E+00 (Ha/atom) Total free energy : -1.7685038804E+01 (Ha) -Band structure energy : -4.2454896761E+00 (Ha) -Exchange correlation energy : -4.8893209912E+00 (Ha) +Band structure energy : -4.2454886290E+00 (Ha) +Exchange correlation energy : -4.8893210423E+00 (Ha) Self and correction energy : -2.6913568059E+01 (Ha) --Entropy*kb*T : -3.7422682486E-09 (Ha) -Fermi level : -1.5311779779E-01 (Ha) -RMS force : 1.9649152462E-02 (Ha/Bohr) -Maximum force : 2.3569995160E-02 (Ha/Bohr) -Time for force calculation : 0.010 (sec) -Maximum stress : 2.0064026841E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0117553502E+00 (GPa) +-Entropy*kb*T : -3.7422683238E-09 (Ha) +Fermi level : -1.5311757442E-01 (Ha) +RMS force : 1.9649193351E-02 (Ha/Bohr) +Maximum force : 2.3570004024E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Maximum stress : 2.0064029217E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0117557068E+00 (GPa) Time for stress calculation : 0.014 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.707 sec +Total walltime : 1.546 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic b/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic index 20add63c..96202521 100644 --- a/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic +++ b/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.768503880374862E+01 +Total free energy (Ha): -1.768503880353258E+01 Atomic forces (Ha/Bohr): - -5.9037353106E-03 1.4274237952E-07 -2.2818645472E-02 - -5.9037346204E-03 1.4303470149E-07 2.2818642687E-02 - 1.1807469931E-02 -2.8577708102E-07 2.7851615304E-09 + -5.9037868568E-03 1.5774742089E-07 -2.2818641292E-02 + -5.9037864159E-03 1.5772667120E-07 2.2818640092E-02 + 1.1807573273E-02 -3.1547409208E-07 1.1999185548E-09 Stress (Ha/Bohr): - -2.0064026841E-02 + -2.0064029217E-02 Stress equiv. to all periodic (GPa): - -3.0117553502E+00 + -3.0117557068E+00 diff --git a/tests/H2O_wire/standard_orientation2/H2O_wire.refout b/tests/H2O_wire/standard_orientation2/H2O_wire.refout index aa95b170..eeba0314 100644 --- a/tests/H2O_wire/standard_orientation2/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation2/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:22 2023 * +* Start time: Mon Jun 24 19:43:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,50 +92,51 @@ Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 101.54 MB Estimated memory per processor : 2.12 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9039064675E+00 1.242E-01 0.170 -2 -5.8977990003E+00 7.833E-02 0.091 -3 -5.8954256954E+00 4.631E-02 0.100 -4 -5.8950227589E+00 1.214E-02 0.126 -5 -5.8949106464E+00 5.319E-03 0.099 -6 -5.8949771415E+00 1.805E-03 0.080 -7 -5.8949789879E+00 1.367E-03 0.088 -8 -5.8949888482E+00 6.198E-04 0.087 -9 -5.8950010515E+00 4.605E-04 0.084 -10 -5.8950071267E+00 1.708E-04 0.087 -11 -5.8950117753E+00 6.273E-05 0.068 -12 -5.8950122379E+00 4.196E-05 0.103 -13 -5.8950128189E+00 3.010E-05 0.068 -14 -5.8950128811E+00 1.097E-05 0.068 -15 -5.8950129198E+00 6.236E-06 0.065 -16 -5.8950129325E+00 4.439E-06 0.067 -17 -5.8950129389E+00 2.006E-06 0.060 -18 -5.8950129372E+00 1.278E-06 0.059 -19 -5.8950129382E+00 7.996E-07 0.058 +1 -5.9039069071E+00 1.243E-01 0.143 +2 -5.8977985680E+00 7.833E-02 0.082 +3 -5.8954248288E+00 4.631E-02 0.084 +4 -5.8950207261E+00 1.213E-02 0.079 +5 -5.8949090236E+00 5.319E-03 0.082 +6 -5.8949767530E+00 1.805E-03 0.071 +7 -5.8949785774E+00 1.366E-03 0.079 +8 -5.8949885982E+00 6.197E-04 0.078 +9 -5.8950008921E+00 4.620E-04 0.105 +10 -5.8950070821E+00 1.706E-04 0.096 +11 -5.8950117649E+00 6.330E-05 0.064 +12 -5.8950122316E+00 4.200E-05 0.065 +13 -5.8950128170E+00 3.029E-05 0.062 +14 -5.8950128802E+00 1.100E-05 0.062 +15 -5.8950129197E+00 6.210E-06 0.059 +16 -5.8950129324E+00 4.420E-06 0.060 +17 -5.8950129389E+00 1.973E-06 0.055 +18 -5.8950129390E+00 1.252E-06 0.054 +19 -5.8950129379E+00 7.823E-07 0.054 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950129382E+00 (Ha/atom) +Free energy per atom : -5.8950129379E+00 (Ha/atom) Total free energy : -1.7685038814E+01 (Ha) -Band structure energy : -4.2454989496E+00 (Ha) -Exchange correlation energy : -4.8893194150E+00 (Ha) +Band structure energy : -4.2454993763E+00 (Ha) +Exchange correlation energy : -4.8893194059E+00 (Ha) Self and correction energy : -2.6913568059E+01 (Ha) --Entropy*kb*T : -3.7422660855E-09 (Ha) -Fermi level : -1.5311858193E-01 (Ha) -RMS force : 1.9649904548E-02 (Ha/Bohr) -Maximum force : 2.3570293328E-02 (Ha/Bohr) -Time for force calculation : 0.010 (sec) -Maximum stress : 2.0064752349E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0118642541E+00 (GPa) +-Entropy*kb*T : -3.7422660972E-09 (Ha) +Fermi level : -1.5311865550E-01 (Ha) +RMS force : 1.9649884833E-02 (Ha/Bohr) +Maximum force : 2.3570289104E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Maximum stress : 2.0064743261E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0118628899E+00 (GPa) Time for stress calculation : 0.014 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.812 sec +Total walltime : 1.612 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic b/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic index 4d7856de..6168c221 100644 --- a/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic +++ b/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5000000000 0.2615795539 0.5263661788 Fractional coordinates of O: 0.5000000000 0.5000000000 0.4472676424 -Total free energy (Ha): -1.768503881447777E+01 +Total free energy (Ha): -1.768503881362400E+01 Atomic forces (Ha/Bohr): - 1.5966500597E-07 -2.2818726616E-02 -5.9046120258E-03 - 1.5991504780E-07 2.2818627368E-02 -5.9046112367E-03 - -3.1958005377E-07 9.9248040291E-08 1.1809223263E-02 + 1.6110816595E-07 -2.2818729348E-02 -5.9045846082E-03 + 1.6138272453E-07 2.2818633753E-02 -5.9045843006E-03 + -3.2249089048E-07 9.5594415406E-08 1.1809168909E-02 Stress (Ha/Bohr): - -2.0064752349E-02 + -2.0064743261E-02 Stress equiv. to all periodic (GPa): - -3.0118642541E+00 + -3.0118628899E+00 diff --git a/tests/H2O_wire/standard_orientation3/H2O_wire.refout b/tests/H2O_wire/standard_orientation3/H2O_wire.refout index 986f8da9..59fa4dd5 100644 --- a/tests/H2O_wire/standard_orientation3/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation3/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:28 2023 * +* Start time: Mon Jun 24 19:43:06 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -92,51 +92,52 @@ Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 101.54 MB Estimated memory per processor : 2.12 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9029277065E+00 1.282E-01 0.165 -2 -5.8976400516E+00 7.743E-02 0.090 -3 -5.8954985624E+00 4.698E-02 0.094 -4 -5.8949321035E+00 8.209E-03 0.094 -5 -5.8949068066E+00 5.477E-03 0.093 -6 -5.8949703871E+00 1.816E-03 0.083 -7 -5.8949781521E+00 1.127E-03 0.107 -8 -5.8949909307E+00 6.151E-04 0.092 -9 -5.8950053649E+00 2.347E-04 0.081 -10 -5.8950075637E+00 1.802E-04 0.084 -11 -5.8950116734E+00 7.599E-05 0.071 -12 -5.8950122010E+00 4.550E-05 0.070 -13 -5.8950126836E+00 3.018E-05 0.070 -14 -5.8950128769E+00 1.100E-05 0.068 -15 -5.8950129152E+00 1.007E-05 0.068 -16 -5.8950129315E+00 4.290E-06 0.066 -17 -5.8950129365E+00 2.270E-06 0.063 -18 -5.8950129376E+00 2.064E-06 0.063 -19 -5.8950129351E+00 1.042E-06 0.053 -20 -5.8950129337E+00 6.770E-07 0.055 +1 -5.9029297167E+00 1.282E-01 0.151 +2 -5.8976400634E+00 7.743E-02 0.086 +3 -5.8954976445E+00 4.698E-02 0.088 +4 -5.8949299370E+00 8.204E-03 0.085 +5 -5.8949051179E+00 5.477E-03 0.087 +6 -5.8949699863E+00 1.815E-03 0.079 +7 -5.8949776504E+00 1.128E-03 0.082 +8 -5.8949907243E+00 6.149E-04 0.083 +9 -5.8950053075E+00 2.345E-04 0.076 +10 -5.8950075117E+00 1.805E-04 0.079 +11 -5.8950116612E+00 7.654E-05 0.066 +12 -5.8950121915E+00 4.548E-05 0.066 +13 -5.8950126802E+00 3.022E-05 0.065 +14 -5.8950128761E+00 1.101E-05 0.069 +15 -5.8950129144E+00 1.002E-05 0.064 +16 -5.8950129314E+00 4.312E-06 0.062 +17 -5.8950129364E+00 2.315E-06 0.060 +18 -5.8950129377E+00 2.096E-06 0.060 +19 -5.8950129351E+00 1.049E-06 0.052 +20 -5.8950129337E+00 6.928E-07 0.052 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.8950129337E+00 (Ha/atom) Total free energy : -1.7685038801E+01 (Ha) -Band structure energy : -4.2455027298E+00 (Ha) -Exchange correlation energy : -4.8893193013E+00 (Ha) +Band structure energy : -4.2455026391E+00 (Ha) +Exchange correlation energy : -4.8893192839E+00 (Ha) Self and correction energy : -2.6913568059E+01 (Ha) --Entropy*kb*T : -3.7422674805E-09 (Ha) -Fermi level : -1.5311886529E-01 (Ha) -RMS force : 1.9649362791E-02 (Ha/Bohr) -Maximum force : 2.3570233026E-02 (Ha/Bohr) +-Entropy*kb*T : -3.7422674334E-09 (Ha) +Fermi level : -1.5311884560E-01 (Ha) +RMS force : 1.9649376023E-02 (Ha/Bohr) +Maximum force : 2.3570245155E-02 (Ha/Bohr) Time for force calculation : 0.010 (sec) -Maximum stress : 2.0064519607E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0118293179E+00 (GPa) -Time for stress calculation : 0.015 (sec) +Maximum stress : 2.0064528174E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0118306038E+00 (GPa) +Time for stress calculation : 0.017 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.802 sec +Total walltime : 1.697 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic b/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic index 77e46283..9fe4c630 100644 --- a/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic +++ b/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.2615795539 0.5263661788 0.5000000000 Fractional coordinates of O: 0.5000000000 0.4472676424 0.5000000000 -Total free energy (Ha): -1.768503880098038E+01 +Total free energy (Ha): -1.768503880104605E+01 Atomic forces (Ha/Bohr): - -2.2818865307E-02 -5.9038160540E-03 -2.8470565791E-09 - 2.2818871567E-02 -5.9038110821E-03 3.8083149217E-09 - -6.2603540139E-09 1.1807627136E-02 -9.6125834262E-10 + -2.2818876266E-02 -5.9038237011E-03 -3.1133206772E-09 + 2.2818882183E-02 -5.9038184773E-03 3.7397739554E-09 + -5.9170883084E-09 1.1807642178E-02 -6.2645327819E-10 Stress (Ha/Bohr): - -2.0064519607E-02 + -2.0064528174E-02 Stress equiv. to all periodic (GPa): - -3.0118293179E+00 + -3.0118306038E+00 diff --git a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout index 8fb64a39..3a25403b 100644 --- a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout +++ b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:10:58 2023 * +* Start time: Mon Jun 24 20:10:55 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -93,47 +93,48 @@ Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 6.79 MB Estimated memory per processor : 72.48 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9507588521E+00 1.512E-01 0.046 -2 -5.9396440917E+00 8.391E-02 0.011 -3 -5.9370818173E+00 5.108E-02 0.047 -4 -5.9364828256E+00 9.830E-03 0.008 -5 -5.9364574211E+00 6.131E-03 0.008 -6 -5.9364833278E+00 2.383E-03 0.007 -7 -5.9364995757E+00 1.477E-03 0.007 -8 -5.9365146250E+00 8.275E-04 0.007 -9 -5.9365393927E+00 3.468E-04 0.014 -10 -5.9365479312E+00 1.845E-04 0.007 -11 -5.9365497971E+00 7.611E-05 0.008 -12 -5.9365514905E+00 2.987E-05 0.008 -13 -5.9365515917E+00 1.895E-05 0.006 -14 -5.9365517188E+00 1.501E-05 0.005 -15 -5.9365517492E+00 7.210E-06 0.006 -16 -5.9365517607E+00 2.894E-06 0.005 -17 -5.9365517646E+00 2.231E-06 0.005 -18 -5.9365517676E+00 1.436E-06 0.005 -19 -5.9365517701E+00 9.773E-07 0.005 +1 -5.9507575624E+00 1.512E-01 0.045 +2 -5.9396431138E+00 8.391E-02 0.017 +3 -5.9370801554E+00 5.108E-02 0.009 +4 -5.9364800479E+00 9.824E-03 0.008 +5 -5.9364559230E+00 6.132E-03 0.027 +6 -5.9364825646E+00 2.382E-03 0.039 +7 -5.9364989562E+00 1.482E-03 0.036 +8 -5.9365142904E+00 8.274E-04 0.045 +9 -5.9365393060E+00 3.466E-04 0.063 +10 -5.9365478785E+00 1.859E-04 0.049 +11 -5.9365497836E+00 7.609E-05 0.023 +12 -5.9365514885E+00 2.917E-05 0.085 +13 -5.9365515894E+00 1.898E-05 0.017 +14 -5.9365517206E+00 1.500E-05 0.006 +15 -5.9365517493E+00 7.088E-06 0.006 +16 -5.9365517607E+00 2.935E-06 0.005 +17 -5.9365517650E+00 2.206E-06 0.005 +18 -5.9365517677E+00 1.399E-06 0.005 +19 -5.9365517708E+00 9.590E-07 0.005 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9365517701E+00 (Ha/atom) -Total free energy : -1.7809655310E+01 (Ha) -Band structure energy : -4.2069440820E+00 (Ha) -Exchange correlation energy : -4.9631239242E+00 (Ha) +Free energy per atom : -5.9365517708E+00 (Ha/atom) +Total free energy : -1.7809655313E+01 (Ha) +Band structure energy : -4.2069441531E+00 (Ha) +Exchange correlation energy : -4.9631239129E+00 (Ha) Self and correction energy : -2.7024665139E+01 (Ha) -Entropy*kb*T : -9.7274363049E-07 (Ha) -Fermi level : -1.4501209337E-01 (Ha) -RMS force : 3.8527859351E-02 (Ha/Bohr) -Maximum force : 4.3690377184E-02 (Ha/Bohr) -Time for force calculation : 0.003 (sec) +Fermi level : -1.4501201336E-01 (Ha) +RMS force : 3.8527859611E-02 (Ha/Bohr) +Maximum force : 4.3690392509E-02 (Ha/Bohr) +Time for force calculation : 0.002 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.293 sec +Total walltime : 0.683 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic index 3d8c5e04..5642cd9b 100644 --- a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic +++ b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.780965531022246E+01 +Total free energy (Ha): -1.780965531251523E+01 Atomic forces (Ha/Bohr): - 1.4101412219E-02 1.5700691890E-07 -4.1352136969E-02 - 1.4101412216E-02 1.5686158524E-07 4.1352136176E-02 - -2.8202824436E-02 -3.1386850413E-07 7.9276620178E-10 + 1.4101397253E-02 1.4002724137E-07 -4.1352158264E-02 + 1.4101397250E-02 1.3988343298E-07 4.1352157536E-02 + -2.8202794503E-02 -2.7991067436E-07 7.2783588814E-10 diff --git a/tests/H2O_wire_quick/standard/H2O_wire_quick.refout b/tests/H2O_wire_quick/standard/H2O_wire_quick.refout index 80412c39..60d560fe 100644 --- a/tests/H2O_wire_quick/standard/H2O_wire_quick.refout +++ b/tests/H2O_wire_quick/standard/H2O_wire_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:33 2023 * +* Start time: Mon Jun 24 19:45:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -93,49 +93,50 @@ Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 6.79 MB Estimated memory per processor : 144.75 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9506397599E+00 1.504E-01 0.031 -2 -5.9396832567E+00 8.443E-02 0.009 -3 -5.9370654585E+00 5.106E-02 0.009 -4 -5.9365195529E+00 1.135E-02 0.009 -5 -5.9364469501E+00 6.253E-03 0.008 -6 -5.9364830033E+00 2.435E-03 0.007 -7 -5.9364963397E+00 1.417E-03 0.007 -8 -5.9365140042E+00 8.493E-04 0.007 -9 -5.9365394696E+00 3.021E-04 0.006 -10 -5.9365466106E+00 2.903E-04 0.006 -11 -5.9365498334E+00 7.787E-05 0.006 -12 -5.9365510781E+00 5.973E-05 0.007 -13 -5.9365515863E+00 1.958E-05 0.006 -14 -5.9365516765E+00 1.437E-05 0.006 -15 -5.9365517248E+00 1.118E-05 0.006 -16 -5.9365517545E+00 6.036E-06 0.006 -17 -5.9365517667E+00 4.796E-06 0.005 -18 -5.9365517664E+00 3.453E-06 0.006 -19 -5.9365517643E+00 1.530E-06 0.005 -20 -5.9365517672E+00 1.121E-06 0.006 -21 -5.9365517596E+00 3.246E-07 0.004 +1 -5.9506379546E+00 1.504E-01 0.033 +2 -5.9396824407E+00 8.443E-02 0.008 +3 -5.9370637528E+00 5.105E-02 0.009 +4 -5.9365169299E+00 1.135E-02 0.008 +5 -5.9364451522E+00 6.253E-03 0.008 +6 -5.9364821840E+00 2.434E-03 0.007 +7 -5.9364957150E+00 1.419E-03 0.007 +8 -5.9365136615E+00 8.490E-04 0.008 +9 -5.9365393814E+00 3.019E-04 0.007 +10 -5.9365465420E+00 2.905E-04 0.007 +11 -5.9365498190E+00 7.808E-05 0.006 +12 -5.9365510514E+00 6.047E-05 0.007 +13 -5.9365515836E+00 1.959E-05 0.006 +14 -5.9365516722E+00 1.457E-05 0.006 +15 -5.9365517235E+00 1.130E-05 0.006 +16 -5.9365517541E+00 6.019E-06 0.006 +17 -5.9365517619E+00 4.876E-06 0.005 +18 -5.9365517665E+00 3.279E-06 0.006 +19 -5.9365517650E+00 1.990E-06 0.005 +20 -5.9365517699E+00 1.558E-06 0.006 +21 -5.9365517585E+00 6.243E-07 0.005 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9365517596E+00 (Ha/atom) -Total free energy : -1.7809655279E+01 (Ha) -Band structure energy : -4.2069578758E+00 (Ha) -Exchange correlation energy : -4.9631240432E+00 (Ha) +Free energy per atom : -5.9365517585E+00 (Ha/atom) +Total free energy : -1.7809655275E+01 (Ha) +Band structure energy : -4.2069612401E+00 (Ha) +Exchange correlation energy : -4.9631242615E+00 (Ha) Self and correction energy : -2.7024665139E+01 (Ha) --Entropy*kb*T : -9.7274363043E-07 (Ha) -Fermi level : -1.4501774634E-01 (Ha) -RMS force : 3.8528283663E-02 (Ha/Bohr) -Maximum force : 4.3690649878E-02 (Ha/Bohr) -Time for force calculation : 0.003 (sec) +-Entropy*kb*T : -9.7274363047E-07 (Ha) +Fermi level : -1.4501987084E-01 (Ha) +RMS force : 3.8528525957E-02 (Ha/Bohr) +Maximum force : 4.3690727932E-02 (Ha/Bohr) +Time for force calculation : 0.002 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.215 sec +Total walltime : 0.270 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic b/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic index abf4fb27..eb4f8845 100644 --- a/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic +++ b/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.780965527873182E+01 +Total free energy (Ha): -1.780965527546016E+01 Atomic forces (Ha/Bohr): - 1.4101777558E-02 2.0941617039E-08 -4.1352296542E-02 - 1.4101777419E-02 2.0972784216E-08 4.1352300546E-02 - -2.8203554977E-02 -4.1914401255E-08 -4.0041952686E-09 + 1.4102065657E-02 7.3414514796E-08 -4.1352275465E-02 + 1.4102065109E-02 7.3412237492E-08 4.1352284905E-02 + -2.8204130766E-02 -1.4682675229E-07 -9.4401611086E-09 diff --git a/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd b/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd index f58cc747..72db9311 100644 --- a/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd +++ b/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 11.02 +:MDTM: 20.18 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7879180692E+00 @@ -100,7 +101,8 @@ :MIND: He - He: 3.0377780464E+00 :MDSTEP: 2 -:MDTM: 7.82 +:MDTM: 14.80 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7879119067E+00 @@ -174,7 +176,8 @@ He - He: 3.0377780464E+00 :MIND: He - He: 3.0044181653E+00 :MDSTEP: 3 -:MDTM: 7.67 +:MDTM: 15.81 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7878802146E+00 @@ -248,7 +251,8 @@ He - He: 3.0044181653E+00 :MIND: He - He: 2.9715384036E+00 :MDSTEP: 4 -:MDTM: 6.04 +:MDTM: 16.59 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7878333049E+00 @@ -322,7 +326,8 @@ He - He: 2.9715384036E+00 :MIND: He - He: 2.9394730751E+00 :MDSTEP: 5 -:MDTM: 6.14 +:MDTM: 6.60 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7877785853E+00 @@ -396,7 +401,8 @@ He - He: 2.9394730751E+00 :MIND: He - He: 2.9085910131E+00 :MDSTEP: 6 -:MDTM: 6.72 +:MDTM: 7.16 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7877227009E+00 @@ -470,7 +476,8 @@ He - He: 2.9085910131E+00 :MIND: He - He: 2.8793059736E+00 :MDSTEP: 7 -:MDTM: 5.85 +:MDTM: 12.87 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7876784355E+00 @@ -544,7 +551,8 @@ He - He: 2.8793059736E+00 :MIND: He - He: 2.8520812097E+00 :MDSTEP: 8 -:MDTM: 5.80 +:MDTM: 12.54 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7876624737E+00 @@ -618,7 +626,8 @@ He - He: 2.8520812097E+00 :MIND: He - He: 2.8274247839E+00 :MDSTEP: 9 -:MDTM: 5.38 +:MDTM: 5.85 +:TWIST: 0 :TEL: 800 :TIO: 799.999999999999 :TEN: -2.7876893929E+00 @@ -692,7 +701,8 @@ He - He: 2.8274247839E+00 :MIND: He - He: 2.8058714348E+00 :MDSTEP: 10 -:MDTM: 5.87 +:MDTM: 13.51 +:TWIST: 0 :TEL: 800 :TIO: 799.999999999999 :TEN: -2.7877777779E+00 diff --git a/tests/He16_NVKG/high_accuracy/He16_NVKG.refout b/tests/He16_NVKG/high_accuracy/He16_NVKG.refout index 481ebf1e..8a0a9a41 100644 --- a/tests/He16_NVKG/high_accuracy/He16_NVKG.refout +++ b/tests/He16_NVKG/high_accuracy/He16_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:07:16 2023 * +* Start time: Mon Jun 24 20:05:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -102,26 +102,27 @@ Pseudocharge radii of atom type 1 : 6.48 6.48 6.48 (x, y, z dir) Number of atoms of type 1 : 16 Estimated total memory usage : 1.32 GB Estimated memory per processor : 14.12 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7612927613E+00 6.677E-02 1.771 -2 -2.7893016862E+00 4.410E-02 0.630 -3 -2.7912666458E+00 3.563E-02 0.637 -4 -2.7914551892E+00 1.796E-02 0.633 -5 -2.7914791596E+00 3.517E-03 0.611 -6 -2.7914806408E+00 1.091E-03 0.597 -7 -2.7914807214E+00 5.232E-04 0.587 -8 -2.7914807238E+00 2.993E-04 0.653 -9 -2.7914807299E+00 1.514E-04 0.617 -10 -2.7914807318E+00 2.738E-05 0.557 -11 -2.7914807319E+00 1.887E-05 0.537 -12 -2.7914807320E+00 6.820E-06 0.516 -13 -2.7914807321E+00 4.775E-06 0.510 -14 -2.7914807321E+00 1.430E-06 0.493 -15 -2.7914807320E+00 1.150E-06 0.482 -16 -2.7914807322E+00 2.472E-07 0.501 +1 -2.7612927613E+00 6.677E-02 1.940 +2 -2.7893016862E+00 4.410E-02 0.607 +3 -2.7912666458E+00 3.563E-02 0.665 +4 -2.7914551892E+00 1.796E-02 0.442 +5 -2.7914791596E+00 3.517E-03 0.635 +6 -2.7914806408E+00 1.091E-03 0.623 +7 -2.7914807214E+00 5.232E-04 0.547 +8 -2.7914807238E+00 2.993E-04 0.380 +9 -2.7914807299E+00 1.514E-04 0.595 +10 -2.7914807318E+00 2.738E-05 0.595 +11 -2.7914807319E+00 1.887E-05 0.566 +12 -2.7914807320E+00 6.820E-06 0.559 +13 -2.7914807321E+00 4.775E-06 0.545 +14 -2.7914807321E+00 1.430E-06 0.325 +15 -2.7914807320E+00 1.150E-06 0.498 +16 -2.7914807322E+00 2.472E-07 0.522 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -135,27 +136,27 @@ Self and correction energy : -4.5811554477E+01 (Ha) Fermi level : 2.0816046460E-01 (Ha) RMS force : 1.3555325739E-07 (Ha/Bohr) Maximum force : 2.8115066351E-07 (Ha/Bohr) -Time for force calculation : 0.078 (sec) +Time for force calculation : 0.081 (sec) Pressure : 1.3973836381E+02 (GPa) Maximum stress : 1.7076859422E+02 (GPa) -Time for stress calculation : 0.242 (sec) -MD step time : 11.023 (sec) +Time for stress calculation : 0.241 (sec) +MD step time : 20.192 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912947944E+00 3.404E-02 0.854 -2 -2.7914155127E+00 2.635E-02 0.619 -3 -2.7914722543E+00 9.173E-03 0.644 -4 -2.7914715207E+00 5.884E-03 0.621 -5 -2.7914744366E+00 1.339E-03 0.613 -6 -2.7914744849E+00 1.030E-03 0.589 -7 -2.7914745681E+00 1.220E-04 0.578 -8 -2.7914745690E+00 7.692E-05 0.555 -9 -2.7914745696E+00 1.304E-05 0.551 -10 -2.7914745697E+00 7.918E-06 0.533 -11 -2.7914745696E+00 1.492E-06 0.513 -12 -2.7914745697E+00 9.135E-07 0.496 +1 -2.7912947944E+00 3.404E-02 0.738 +2 -2.7914155127E+00 2.635E-02 0.447 +3 -2.7914722543E+00 9.173E-03 0.667 +4 -2.7914715207E+00 5.884E-03 0.650 +5 -2.7914744366E+00 1.339E-03 0.440 +6 -2.7914744849E+00 1.030E-03 0.632 +7 -2.7914745681E+00 1.220E-04 0.401 +8 -2.7914745690E+00 7.692E-05 0.606 +9 -2.7914745696E+00 1.304E-05 0.590 +10 -2.7914745697E+00 7.918E-06 0.345 +11 -2.7914745696E+00 1.492E-06 0.548 +12 -2.7914745697E+00 9.135E-07 0.313 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -169,27 +170,27 @@ Self and correction energy : -4.5811554852E+01 (Ha) Fermi level : 2.0824331468E-01 (Ha) RMS force : 2.8146866605E-03 (Ha/Bohr) Maximum force : 4.9171358936E-03 (Ha/Bohr) -Time for force calculation : 0.079 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3974039908E+02 (GPa) Maximum stress : 1.7077846603E+02 (GPa) Time for stress calculation : 0.243 (sec) -MD step time : 7.815 (sec) +MD step time : 14.807 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912659295E+00 3.361E-02 0.694 -2 -2.7913849930E+00 2.601E-02 0.601 -3 -2.7914406256E+00 9.051E-03 0.641 -4 -2.7914399242E+00 5.815E-03 0.662 -5 -2.7914427470E+00 1.326E-03 0.621 -6 -2.7914427975E+00 1.002E-03 0.589 -7 -2.7914428760E+00 1.209E-04 0.573 -8 -2.7914428769E+00 7.753E-05 0.540 -9 -2.7914428775E+00 1.338E-05 0.553 -10 -2.7914428776E+00 7.153E-06 0.519 -11 -2.7914428775E+00 1.301E-06 0.497 -12 -2.7914428776E+00 8.512E-07 0.472 +1 -2.7912659295E+00 3.361E-02 0.748 +2 -2.7913849930E+00 2.601E-02 0.687 +3 -2.7914406256E+00 9.051E-03 0.668 +4 -2.7914399242E+00 5.815E-03 0.658 +5 -2.7914427470E+00 1.326E-03 0.464 +6 -2.7914427975E+00 1.002E-03 0.677 +7 -2.7914428760E+00 1.209E-04 0.617 +8 -2.7914428769E+00 7.753E-05 0.627 +9 -2.7914428775E+00 1.338E-05 0.375 +10 -2.7914428776E+00 7.153E-06 0.557 +11 -2.7914428775E+00 1.301E-06 0.550 +12 -2.7914428776E+00 8.512E-07 0.310 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -203,25 +204,25 @@ Self and correction energy : -4.5811555130E+01 (Ha) Fermi level : 2.0840934166E-01 (Ha) RMS force : 5.6244258459E-03 (Ha/Bohr) Maximum force : 9.8231918702E-03 (Ha/Bohr) -Time for force calculation : 0.079 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3974552838E+02 (GPa) Maximum stress : 1.7080744183E+02 (GPa) -Time for stress calculation : 0.244 (sec) -MD step time : 7.669 (sec) +Time for stress calculation : 0.257 (sec) +MD step time : 15.816 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913669872E+00 1.534E-03 0.664 -2 -2.7913954338E+00 5.639E-04 0.579 -3 -2.7913959569E+00 3.411E-04 0.566 -4 -2.7913959663E+00 2.879E-04 0.536 -5 -2.7913959679E+00 5.113E-05 0.536 -6 -2.7913959677E+00 3.289E-05 0.508 -7 -2.7913959680E+00 8.181E-06 0.527 -8 -2.7913959680E+00 6.474E-06 0.503 -9 -2.7913959682E+00 2.571E-06 0.522 -10 -2.7913959679E+00 8.107E-07 0.479 +1 -2.7913669872E+00 1.534E-03 0.636 +2 -2.7913954338E+00 5.639E-04 5.779 +3 -2.7913959569E+00 3.411E-04 0.581 +4 -2.7913959663E+00 2.879E-04 0.564 +5 -2.7913959679E+00 5.113E-05 0.578 +6 -2.7913959677E+00 3.289E-05 0.526 +7 -2.7913959680E+00 8.181E-06 0.559 +8 -2.7913959680E+00 6.474E-06 0.611 +9 -2.7913959682E+00 2.571E-06 0.322 +10 -2.7913959679E+00 8.107E-07 0.533 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -235,25 +236,25 @@ Self and correction energy : -4.5811555297E+01 (Ha) Fermi level : 2.0867957687E-01 (Ha) RMS force : 8.4199227269E-03 (Ha/Bohr) Maximum force : 1.4707937148E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) +Time for force calculation : 0.083 (sec) Pressure : 1.3974636920E+02 (GPa) Maximum stress : 1.7084901062E+02 (GPa) -Time for stress calculation : 0.246 (sec) -MD step time : 6.036 (sec) +Time for stress calculation : 0.243 (sec) +MD step time : 16.597 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913123084E+00 1.512E-03 0.781 -2 -2.7913407189E+00 5.399E-04 0.569 -3 -2.7913412376E+00 3.190E-04 0.555 -4 -2.7913412470E+00 2.783E-04 0.529 -5 -2.7913412481E+00 5.719E-05 0.527 -6 -2.7913412479E+00 3.167E-05 0.497 -7 -2.7913412483E+00 6.573E-06 0.517 -8 -2.7913412482E+00 4.086E-06 0.573 -9 -2.7913412484E+00 2.063E-06 0.497 -10 -2.7913412483E+00 7.862E-07 0.475 +1 -2.7913123084E+00 1.512E-03 0.637 +2 -2.7913407189E+00 5.399E-04 0.615 +3 -2.7913412376E+00 3.190E-04 0.598 +4 -2.7913412470E+00 2.783E-04 0.656 +5 -2.7913412481E+00 5.719E-05 0.573 +6 -2.7913412479E+00 3.167E-05 0.558 +7 -2.7913412483E+00 6.573E-06 0.566 +8 -2.7913412482E+00 4.086E-06 0.553 +9 -2.7913412484E+00 2.063E-06 0.541 +10 -2.7913412483E+00 7.862E-07 0.328 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -267,25 +268,25 @@ Self and correction energy : -4.5811555434E+01 (Ha) Fermi level : 2.0904865402E-01 (Ha) RMS force : 1.1190294563E-02 (Ha/Bohr) Maximum force : 1.9554579625E-02 (Ha/Bohr) -Time for force calculation : 0.078 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3973071889E+02 (GPa) Maximum stress : 1.7089180264E+02 (GPa) -Time for stress calculation : 0.247 (sec) -MD step time : 6.143 (sec) +Time for stress calculation : 0.245 (sec) +MD step time : 6.600 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912564680E+00 1.503E-03 0.588 -2 -2.7912848389E+00 5.306E-04 0.574 -3 -2.7912853533E+00 3.132E-04 0.532 -4 -2.7912853627E+00 2.743E-04 1.322 -5 -2.7912853637E+00 5.848E-05 0.509 -6 -2.7912853635E+00 3.095E-05 0.529 -7 -2.7912853639E+00 6.883E-06 0.571 -8 -2.7912853638E+00 3.119E-06 0.497 -9 -2.7912853639E+00 1.428E-06 0.516 -10 -2.7912853639E+00 6.575E-07 0.463 +1 -2.7912564680E+00 1.503E-03 0.644 +2 -2.7912848389E+00 5.306E-04 0.614 +3 -2.7912853533E+00 3.132E-04 0.609 +4 -2.7912853627E+00 2.743E-04 0.563 +5 -2.7912853637E+00 5.848E-05 0.575 +6 -2.7912853635E+00 3.095E-05 0.560 +7 -2.7912853639E+00 6.883E-06 0.568 +8 -2.7912853638E+00 3.119E-06 0.550 +9 -2.7912853639E+00 1.428E-06 0.538 +10 -2.7912853639E+00 6.575E-07 0.299 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -299,25 +300,25 @@ Self and correction energy : -4.5811555575E+01 (Ha) Fermi level : 2.0950591804E-01 (Ha) RMS force : 1.3916048034E-02 (Ha/Bohr) Maximum force : 2.4325794259E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) +Time for force calculation : 0.081 (sec) Pressure : 1.3968138143E+02 (GPa) Maximum stress : 1.7091975329E+02 (GPa) -Time for stress calculation : 0.244 (sec) -MD step time : 6.724 (sec) +Time for stress calculation : 0.242 (sec) +MD step time : 7.177 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912122457E+00 1.495E-03 0.584 -2 -2.7912405783E+00 5.223E-04 0.560 -3 -2.7912410879E+00 3.108E-04 0.612 -4 -2.7912410974E+00 2.728E-04 0.509 -5 -2.7912410984E+00 5.860E-05 0.515 -6 -2.7912410983E+00 2.976E-05 0.501 -7 -2.7912410985E+00 6.518E-06 0.509 -8 -2.7912410986E+00 2.907E-06 0.491 -9 -2.7912410986E+00 1.067E-06 0.489 -10 -2.7912410985E+00 5.433E-07 0.463 +1 -2.7912122457E+00 1.495E-03 0.651 +2 -2.7912405783E+00 5.223E-04 0.397 +3 -2.7912410879E+00 3.108E-04 0.629 +4 -2.7912410974E+00 2.728E-04 0.560 +5 -2.7912410984E+00 5.860E-05 0.351 +6 -2.7912410983E+00 2.976E-05 0.568 +7 -2.7912410985E+00 6.518E-06 0.563 +8 -2.7912410986E+00 2.907E-06 0.327 +9 -2.7912410986E+00 1.067E-06 0.530 +10 -2.7912410985E+00 5.433E-07 0.507 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -331,25 +332,25 @@ Self and correction energy : -4.5811555939E+01 (Ha) Fermi level : 2.1003107246E-01 (Ha) RMS force : 1.6570919395E-02 (Ha/Bohr) Maximum force : 2.8964522832E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.083 (sec) Pressure : 1.3957646916E+02 (GPa) Maximum stress : 1.7091243138E+02 (GPa) -Time for stress calculation : 0.245 (sec) -MD step time : 5.849 (sec) +Time for stress calculation : 0.244 (sec) +MD step time : 12.884 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7911963254E+00 1.489E-03 0.586 -2 -2.7912246212E+00 5.159E-04 0.567 -3 -2.7912251261E+00 3.104E-04 0.532 -4 -2.7912251357E+00 2.717E-04 0.502 -5 -2.7912251366E+00 5.720E-05 0.519 -6 -2.7912251365E+00 2.887E-05 0.531 -7 -2.7912251367E+00 6.164E-06 0.514 -8 -2.7912251368E+00 2.857E-06 0.491 -9 -2.7912251367E+00 1.128E-06 0.481 -10 -2.7912251367E+00 5.421E-07 0.461 +1 -2.7911963254E+00 1.489E-03 0.643 +2 -2.7912246212E+00 5.159E-04 0.393 +3 -2.7912251261E+00 3.104E-04 0.613 +4 -2.7912251357E+00 2.717E-04 0.565 +5 -2.7912251366E+00 5.720E-05 0.391 +6 -2.7912251365E+00 2.887E-05 0.548 +7 -2.7912251367E+00 6.164E-06 0.343 +8 -2.7912251368E+00 2.857E-06 0.535 +9 -2.7912251367E+00 1.128E-06 0.538 +10 -2.7912251367E+00 5.421E-07 0.511 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -363,24 +364,24 @@ Self and correction energy : -4.5811556268E+01 (Ha) Fermi level : 2.1061260651E-01 (Ha) RMS force : 1.9120507982E-02 (Ha/Bohr) Maximum force : 3.3392466456E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.083 (sec) Pressure : 1.3939031603E+02 (GPa) Maximum stress : 1.7084473549E+02 (GPa) -Time for stress calculation : 0.245 (sec) -MD step time : 5.800 (sec) +Time for stress calculation : 0.246 (sec) +MD step time : 12.545 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912232843E+00 1.491E-03 0.612 -2 -2.7912515456E+00 5.106E-04 0.557 -3 -2.7912520452E+00 3.107E-04 0.536 -4 -2.7912520550E+00 2.704E-04 0.501 -5 -2.7912520558E+00 5.507E-05 0.528 -6 -2.7912520558E+00 2.789E-05 0.495 -7 -2.7912520558E+00 6.213E-06 0.510 -8 -2.7912520560E+00 2.829E-06 0.508 -9 -2.7912520559E+00 7.860E-07 0.487 +1 -2.7912232843E+00 1.491E-03 0.644 +2 -2.7912515456E+00 5.106E-04 0.618 +3 -2.7912520452E+00 3.107E-04 0.592 +4 -2.7912520550E+00 2.704E-04 0.561 +5 -2.7912520558E+00 5.507E-05 0.576 +6 -2.7912520558E+00 2.789E-05 0.553 +7 -2.7912520558E+00 6.213E-06 0.582 +8 -2.7912520560E+00 2.829E-06 0.546 +9 -2.7912520559E+00 7.860E-07 0.540 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -394,25 +395,25 @@ Self and correction energy : -4.5811556621E+01 (Ha) Fermi level : 2.1123488490E-01 (Ha) RMS force : 2.1522664817E-02 (Ha/Bohr) Maximum force : 3.7512838506E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3909537086E+02 (GPa) Maximum stress : 1.7068816630E+02 (GPa) -Time for stress calculation : 0.247 (sec) -MD step time : 5.380 (sec) +Time for stress calculation : 0.244 (sec) +MD step time : 5.859 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913117137E+00 1.501E-03 0.589 -2 -2.7913399367E+00 5.060E-04 0.578 -3 -2.7913404303E+00 3.127E-04 0.543 -4 -2.7913404402E+00 2.708E-04 0.524 -5 -2.7913404409E+00 5.358E-05 0.521 -6 -2.7913404409E+00 2.678E-05 0.509 -7 -2.7913404408E+00 5.042E-06 0.501 -8 -2.7913404411E+00 2.551E-06 0.483 -9 -2.7913404409E+00 1.047E-06 0.546 -10 -2.7913404409E+00 4.601E-07 0.467 +1 -2.7913117137E+00 1.501E-03 0.648 +2 -2.7913399367E+00 5.060E-04 0.390 +3 -2.7913404303E+00 3.127E-04 0.608 +4 -2.7913404402E+00 2.708E-04 0.625 +5 -2.7913404409E+00 5.358E-05 0.571 +6 -2.7913404409E+00 2.678E-05 0.549 +7 -2.7913404408E+00 5.042E-06 0.562 +8 -2.7913404411E+00 2.551E-06 0.541 +9 -2.7913404409E+00 1.047E-06 0.320 +10 -2.7913404409E+00 4.601E-07 0.521 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -426,15 +427,15 @@ Self and correction energy : -4.5811556914E+01 (Ha) Fermi level : 2.1189388667E-01 (Ha) RMS force : 2.3731052180E-02 (Ha/Bohr) Maximum force : 4.1218151156E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3866488943E+02 (GPa) Maximum stress : 1.7041350235E+02 (GPa) -Time for stress calculation : 0.244 (sec) -MD step time : 5.870 (sec) +Time for stress calculation : 0.243 (sec) +MD step time : 13.512 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 68.560 sec +Total walltime : 128.508 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVKG/standard/He16_NVKG.refaimd b/tests/He16_NVKG/standard/He16_NVKG.refaimd index bad09661..c1f69c28 100644 --- a/tests/He16_NVKG/standard/He16_NVKG.refaimd +++ b/tests/He16_NVKG/standard/He16_NVKG.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 1.85 +:MDTM: 1.82 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7879136255E+00 @@ -100,7 +101,8 @@ :MIND: He - He: 3.0377780464E+00 :MDSTEP: 2 -:MDTM: 1.69 +:MDTM: 1.64 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7879122004E+00 @@ -174,7 +176,8 @@ He - He: 3.0377780464E+00 :MIND: He - He: 3.0044181762E+00 :MDSTEP: 3 -:MDTM: 1.68 +:MDTM: 1.63 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7878910975E+00 @@ -248,7 +251,8 @@ He - He: 3.0044181762E+00 :MIND: He - He: 2.9715383940E+00 :MDSTEP: 4 -:MDTM: 1.52 +:MDTM: 1.31 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7878486535E+00 @@ -322,7 +326,8 @@ He - He: 2.9715383940E+00 :MIND: He - He: 2.9394730900E+00 :MDSTEP: 5 -:MDTM: 1.24 +:MDTM: 1.18 +:TWIST: 0 :TEL: 800 :TIO: 799.999999999999 :TEN: -2.7877914786E+00 @@ -396,7 +401,8 @@ He - He: 2.9394730900E+00 :MIND: He - He: 2.9085912940E+00 :MDSTEP: 6 -:MDTM: 1.20 +:MDTM: 1.27 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7877305730E+00 @@ -470,7 +476,8 @@ He - He: 2.9085912940E+00 :MIND: He - He: 2.8793069100E+00 :MDSTEP: 7 -:MDTM: 1.29 +:MDTM: 1.17 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7876823522E+00 @@ -544,7 +551,8 @@ He - He: 2.8793069100E+00 :MIND: He - He: 2.8520832437E+00 :MDSTEP: 8 -:MDTM: 1.21 +:MDTM: 1.19 +:TWIST: 0 :TEL: 800 :TIO: 799.999999999999 :TEN: -2.7876591089E+00 @@ -618,7 +626,8 @@ He - He: 2.8520832437E+00 :MIND: He - He: 2.8274282478E+00 :MDSTEP: 9 -:MDTM: 1.20 +:MDTM: 1.17 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7876815215E+00 @@ -692,7 +701,8 @@ He - He: 2.8274282478E+00 :MIND: He - He: 2.8058764590E+00 :MDSTEP: 10 -:MDTM: 1.19 +:MDTM: 1.17 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7877689264E+00 diff --git a/tests/He16_NVKG/standard/He16_NVKG.refout b/tests/He16_NVKG/standard/He16_NVKG.refout index 9e56c905..26acc4b9 100644 --- a/tests/He16_NVKG/standard/He16_NVKG.refout +++ b/tests/He16_NVKG/standard/He16_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:54:58 2023 * +* Start time: Mon Jun 24 19:44:13 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -102,21 +102,22 @@ Pseudocharge radii of atom type 1 : 6.82 6.82 6.82 (x, y, z dir) Number of atoms of type 1 : 16 Estimated total memory usage : 212.88 MB Estimated memory per processor : 4.44 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7907893799E+00 7.153E-02 0.377 -2 -2.7912890854E+00 3.828E-02 0.136 -3 -2.7914733905E+00 5.907E-03 0.128 -4 -2.7914744031E+00 3.381E-03 0.120 -5 -2.7914762859E+00 4.315E-04 0.122 -6 -2.7914762858E+00 1.300E-04 0.115 -7 -2.7914762888E+00 1.613E-05 0.115 +1 -2.7907893799E+00 7.153E-02 0.375 +2 -2.7912890854E+00 3.828E-02 0.127 +3 -2.7914733905E+00 5.907E-03 0.124 +4 -2.7914744031E+00 3.381E-03 0.116 +5 -2.7914762859E+00 4.315E-04 0.117 +6 -2.7914762858E+00 1.300E-04 0.110 +7 -2.7914762888E+00 1.613E-05 0.111 8 -2.7914762886E+00 1.002E-05 0.112 -9 -2.7914762884E+00 4.148E-06 0.112 -10 -2.7914762883E+00 1.401E-06 0.111 -11 -2.7914762885E+00 7.945E-07 0.108 +9 -2.7914762884E+00 4.148E-06 0.109 +10 -2.7914762883E+00 1.401E-06 0.107 +11 -2.7914762885E+00 7.945E-07 0.104 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -130,26 +131,26 @@ Self and correction energy : -4.5811536173E+01 (Ha) Fermi level : -1.0847076398E-01 (Ha) RMS force : 1.9934590748E-07 (Ha/Bohr) Maximum force : 3.6667709614E-07 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3973735313E+02 (GPa) Maximum stress : 1.7076763316E+02 (GPa) Time for stress calculation : 0.138 (sec) -MD step time : 1.853 (sec) +MD step time : 1.819 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913478747E+00 3.361E-02 0.153 -2 -2.7914076916E+00 2.657E-02 0.136 -3 -2.7914711866E+00 7.587E-03 0.138 -4 -2.7914745405E+00 2.289E-03 0.134 -5 -2.7914747683E+00 1.268E-03 0.133 -6 -2.7914748618E+00 1.188E-04 0.127 -7 -2.7914748633E+00 4.916E-05 0.124 -8 -2.7914748633E+00 1.123E-05 0.117 -9 -2.7914748633E+00 2.590E-06 0.115 -10 -2.7914748632E+00 2.087E-06 0.109 -11 -2.7914748634E+00 7.331E-07 0.111 +1 -2.7913478747E+00 3.361E-02 0.146 +2 -2.7914076916E+00 2.657E-02 0.131 +3 -2.7914711866E+00 7.587E-03 0.133 +4 -2.7914745405E+00 2.289E-03 0.128 +5 -2.7914747683E+00 1.268E-03 0.125 +6 -2.7914748618E+00 1.188E-04 0.123 +7 -2.7914748633E+00 4.916E-05 0.119 +8 -2.7914748633E+00 1.123E-05 0.114 +9 -2.7914748633E+00 2.590E-06 0.110 +10 -2.7914748632E+00 2.087E-06 0.105 +11 -2.7914748634E+00 7.331E-07 0.107 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -163,26 +164,26 @@ Self and correction energy : -4.5811536988E+01 (Ha) Fermi level : -1.0874173819E-01 (Ha) RMS force : 2.8138147069E-03 (Ha/Bohr) Maximum force : 4.9172935740E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.040 (sec) Pressure : 1.3973959704E+02 (GPa) Maximum stress : 1.7077760139E+02 (GPa) -Time for stress calculation : 0.147 (sec) -MD step time : 1.687 (sec) +Time for stress calculation : 0.139 (sec) +MD step time : 1.638 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913290091E+00 3.320E-02 0.155 -2 -2.7913878716E+00 2.623E-02 0.137 -3 -2.7914502036E+00 7.488E-03 0.139 -4 -2.7914534271E+00 2.300E-03 0.134 -5 -2.7914536676E+00 1.260E-03 0.134 -6 -2.7914537589E+00 1.185E-04 0.126 -7 -2.7914537604E+00 4.710E-05 0.124 -8 -2.7914537604E+00 1.154E-05 0.117 -9 -2.7914537604E+00 2.822E-06 0.113 -10 -2.7914537603E+00 2.226E-06 0.111 -11 -2.7914537605E+00 7.736E-07 0.111 +1 -2.7913290091E+00 3.320E-02 0.147 +2 -2.7913878716E+00 2.623E-02 0.131 +3 -2.7914502036E+00 7.488E-03 0.132 +4 -2.7914534271E+00 2.300E-03 0.127 +5 -2.7914536676E+00 1.260E-03 0.124 +6 -2.7914537589E+00 1.185E-04 0.120 +7 -2.7914537604E+00 4.710E-05 0.119 +8 -2.7914537604E+00 1.154E-05 0.113 +9 -2.7914537604E+00 2.822E-06 0.109 +10 -2.7914537603E+00 2.226E-06 0.105 +11 -2.7914537605E+00 7.736E-07 0.108 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -196,24 +197,24 @@ Self and correction energy : -4.5811538247E+01 (Ha) Fermi level : -1.0884223843E-01 (Ha) RMS force : 5.6233440195E-03 (Ha/Bohr) Maximum force : 9.8231022721E-03 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3974475042E+02 (GPa) Maximum stress : 1.7080697929E+02 (GPa) Time for stress calculation : 0.139 (sec) -MD step time : 1.685 (sec) +MD step time : 1.635 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914091388E+00 2.373E-04 0.134 -2 -2.7914113110E+00 1.337E-04 0.158 -3 -2.7914113155E+00 9.988E-05 0.123 -4 -2.7914113161E+00 3.295E-05 0.117 -5 -2.7914113161E+00 1.511E-05 0.116 -6 -2.7914113162E+00 5.229E-06 0.114 -7 -2.7914113162E+00 2.149E-06 0.110 -8 -2.7914113160E+00 1.147E-06 0.109 -9 -2.7914113165E+00 1.781E-07 0.111 +1 -2.7914091388E+00 2.373E-04 0.128 +2 -2.7914113110E+00 1.337E-04 0.125 +3 -2.7914113155E+00 9.988E-05 0.118 +4 -2.7914113161E+00 3.295E-05 0.113 +5 -2.7914113161E+00 1.511E-05 0.110 +6 -2.7914113162E+00 5.229E-06 0.111 +7 -2.7914113162E+00 2.149E-06 0.107 +8 -2.7914113160E+00 1.147E-06 0.106 +9 -2.7914113165E+00 1.781E-07 0.105 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -227,23 +228,23 @@ Self and correction energy : -4.5811539169E+01 (Ha) Fermi level : -1.0893069766E-01 (Ha) RMS force : 8.4196809003E-03 (Ha/Bohr) Maximum force : 1.4708492142E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.040 (sec) Pressure : 1.3974543770E+02 (GPa) Maximum stress : 1.7084824286E+02 (GPa) -Time for stress calculation : 0.301 (sec) -MD step time : 1.523 (sec) +Time for stress calculation : 0.140 (sec) +MD step time : 1.308 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913519557E+00 2.030E-04 0.133 -2 -2.7913541373E+00 9.144E-05 0.150 -3 -2.7913541414E+00 6.984E-05 0.122 -4 -2.7913541415E+00 3.516E-05 0.115 -5 -2.7913541415E+00 8.322E-06 0.115 -6 -2.7913541415E+00 3.232E-06 0.114 -7 -2.7913541414E+00 2.373E-06 0.112 -8 -2.7913541417E+00 7.171E-07 0.111 +1 -2.7913519557E+00 2.030E-04 0.127 +2 -2.7913541373E+00 9.144E-05 0.118 +3 -2.7913541414E+00 6.984E-05 0.115 +4 -2.7913541415E+00 3.516E-05 0.111 +5 -2.7913541415E+00 8.322E-06 0.110 +6 -2.7913541415E+00 3.232E-06 0.109 +7 -2.7913541414E+00 2.373E-06 0.103 +8 -2.7913541417E+00 7.171E-07 0.107 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -257,23 +258,23 @@ Self and correction energy : -4.5811539578E+01 (Ha) Fermi level : -1.0900395373E-01 (Ha) RMS force : 1.1190290843E-02 (Ha/Bohr) Maximum force : 1.9554659336E-02 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.040 (sec) Pressure : 1.3972951285E+02 (GPa) Maximum stress : 1.7088991946E+02 (GPa) Time for stress calculation : 0.139 (sec) -MD step time : 1.240 (sec) +MD step time : 1.184 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912910393E+00 2.002E-04 0.132 -2 -2.7912932318E+00 8.251E-05 0.122 -3 -2.7912932358E+00 6.260E-05 0.121 -4 -2.7912932359E+00 3.477E-05 0.115 -5 -2.7912932359E+00 6.546E-06 0.114 -6 -2.7912932358E+00 2.627E-06 0.113 -7 -2.7912932359E+00 2.100E-06 0.106 -8 -2.7912932360E+00 5.674E-07 0.113 +1 -2.7912910393E+00 2.002E-04 0.183 +2 -2.7912932318E+00 8.251E-05 0.116 +3 -2.7912932358E+00 6.260E-05 0.114 +4 -2.7912932359E+00 3.477E-05 0.112 +5 -2.7912932359E+00 6.546E-06 0.110 +6 -2.7912932358E+00 2.627E-06 0.120 +7 -2.7912932359E+00 2.100E-06 0.126 +8 -2.7912932360E+00 5.674E-07 0.108 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -287,23 +288,23 @@ Self and correction energy : -4.5811539203E+01 (Ha) Fermi level : -1.0896869083E-01 (Ha) RMS force : 1.3916048165E-02 (Ha/Bohr) Maximum force : 2.4325916590E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3968012729E+02 (GPa) Maximum stress : 1.7091648910E+02 (GPa) Time for stress calculation : 0.140 (sec) -MD step time : 1.205 (sec) +MD step time : 1.275 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912428076E+00 2.017E-04 0.132 -2 -2.7912450112E+00 7.878E-05 0.177 -3 -2.7912450152E+00 5.983E-05 0.146 -4 -2.7912450153E+00 3.466E-05 0.118 -5 -2.7912450153E+00 4.231E-06 0.121 -6 -2.7912450152E+00 1.252E-06 0.114 -7 -2.7912450153E+00 1.001E-06 0.104 -8 -2.7912450152E+00 3.511E-07 0.113 +1 -2.7912428076E+00 2.017E-04 0.127 +2 -2.7912450112E+00 7.878E-05 0.116 +3 -2.7912450152E+00 5.983E-05 0.113 +4 -2.7912450153E+00 3.466E-05 0.116 +5 -2.7912450153E+00 4.231E-06 0.110 +6 -2.7912450152E+00 1.252E-06 0.107 +7 -2.7912450153E+00 1.001E-06 0.098 +8 -2.7912450152E+00 3.511E-07 0.104 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -317,23 +318,23 @@ Self and correction energy : -4.5811538340E+01 (Ha) Fermi level : -1.0891053570E-01 (Ha) RMS force : 1.6571003243E-02 (Ha/Bohr) Maximum force : 2.8964871469E-02 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3957503662E+02 (GPa) Maximum stress : 1.7090729190E+02 (GPa) Time for stress calculation : 0.140 (sec) -MD step time : 1.293 (sec) +MD step time : 1.173 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912195552E+00 2.055E-04 0.132 -2 -2.7912217678E+00 8.153E-05 0.124 -3 -2.7912217719E+00 6.076E-05 0.118 -4 -2.7912217718E+00 3.365E-05 0.117 -5 -2.7912217719E+00 6.197E-06 0.117 -6 -2.7912217719E+00 2.305E-06 0.113 -7 -2.7912217719E+00 1.853E-06 0.106 -8 -2.7912217719E+00 5.199E-07 0.111 +1 -2.7912195552E+00 2.055E-04 0.127 +2 -2.7912217678E+00 8.153E-05 0.120 +3 -2.7912217719E+00 6.076E-05 0.113 +4 -2.7912217718E+00 3.365E-05 0.111 +5 -2.7912217719E+00 6.197E-06 0.113 +6 -2.7912217719E+00 2.305E-06 0.107 +7 -2.7912217719E+00 1.853E-06 0.100 +8 -2.7912217719E+00 5.199E-07 0.105 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -347,23 +348,23 @@ Self and correction energy : -4.5811537477E+01 (Ha) Fermi level : -1.0901599679E-01 (Ha) RMS force : 1.9120388937E-02 (Ha/Bohr) Maximum force : 3.3392704353E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.040 (sec) Pressure : 1.3938867044E+02 (GPa) Maximum stress : 1.7083856636E+02 (GPa) -Time for stress calculation : 0.142 (sec) -MD step time : 1.207 (sec) +Time for stress calculation : 0.141 (sec) +MD step time : 1.188 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912419618E+00 2.141E-04 0.132 -2 -2.7912441804E+00 7.969E-05 0.123 -3 -2.7912441845E+00 6.042E-05 0.118 -4 -2.7912441845E+00 3.366E-05 0.117 -5 -2.7912441844E+00 4.475E-06 0.116 -6 -2.7912441845E+00 1.437E-06 0.112 -7 -2.7912441845E+00 1.204E-06 0.101 -8 -2.7912441845E+00 4.184E-07 0.109 +1 -2.7912419618E+00 2.141E-04 0.127 +2 -2.7912441804E+00 7.969E-05 0.119 +3 -2.7912441845E+00 6.042E-05 0.112 +4 -2.7912441845E+00 3.366E-05 0.111 +5 -2.7912441844E+00 4.475E-06 0.110 +6 -2.7912441845E+00 1.437E-06 0.107 +7 -2.7912441845E+00 1.204E-06 0.098 +8 -2.7912441845E+00 4.184E-07 0.105 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -377,23 +378,23 @@ Self and correction energy : -4.5811537208E+01 (Ha) Fermi level : -1.0956550847E-01 (Ha) RMS force : 2.1522144558E-02 (Ha/Bohr) Maximum force : 3.7512098694E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3909367264E+02 (GPa) Maximum stress : 1.7068299367E+02 (GPa) Time for stress calculation : 0.140 (sec) -MD step time : 1.198 (sec) +MD step time : 1.173 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913293651E+00 2.217E-04 0.132 -2 -2.7913315852E+00 8.010E-05 0.123 -3 -2.7913315894E+00 6.083E-05 0.117 -4 -2.7913315894E+00 3.262E-05 0.114 -5 -2.7913315894E+00 4.268E-06 0.116 -6 -2.7913315894E+00 1.350E-06 0.110 -7 -2.7913315894E+00 1.141E-06 0.104 -8 -2.7913315894E+00 4.626E-07 0.107 +1 -2.7913293651E+00 2.217E-04 0.126 +2 -2.7913315852E+00 8.010E-05 0.118 +3 -2.7913315894E+00 6.083E-05 0.112 +4 -2.7913315894E+00 3.262E-05 0.110 +5 -2.7913315894E+00 4.268E-06 0.111 +6 -2.7913315894E+00 1.350E-06 0.106 +7 -2.7913315894E+00 1.141E-06 0.099 +8 -2.7913315894E+00 4.626E-07 0.105 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -407,15 +408,15 @@ Self and correction energy : -4.5811537451E+01 (Ha) Fermi level : -1.1052400032E-01 (Ha) RMS force : 2.3729980037E-02 (Ha/Bohr) Maximum force : 4.1215332354E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3866340365E+02 (GPa) Maximum stress : 1.7041061331E+02 (GPa) Time for stress calculation : 0.139 (sec) -MD step time : 1.190 (sec) +MD step time : 1.168 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.133 sec +Total walltime : 13.672 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd index 114750f6..4f27d4c9 100644 --- a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd +++ b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd @@ -27,7 +27,8 @@ :MDSTEP: 1 -:MDTM: 7.05 +:MDTM: 7.61 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7894931297E+00 @@ -102,7 +103,8 @@ :MIND: He - He: 2.9371765421E+00 :MDSTEP: 2 -:MDTM: 4.32 +:MDTM: 9.21 +:TWIST: 0 :TEL: 800 :TIO: 808.215427047483 :TEN: -2.7894936987E+00 @@ -177,7 +179,8 @@ He - He: 2.9371765421E+00 :MIND: He - He: 2.9332344079E+00 :MDSTEP: 3 -:MDTM: 4.30 +:MDTM: 5.94 +:TWIST: 0 :TEL: 800 :TIO: 812.574810076831 :TEN: -2.7894953599E+00 @@ -252,7 +255,8 @@ He - He: 2.9332344079E+00 :MIND: He - He: 2.9302453046E+00 :MDSTEP: 4 -:MDTM: 4.93 +:MDTM: 7.25 +:TWIST: 0 :TEL: 800 :TIO: 812.992623873922 :TEN: -2.7894976075E+00 @@ -327,7 +331,8 @@ He - He: 2.9302453046E+00 :MIND: He - He: 2.9281356319E+00 :MDSTEP: 5 -:MDTM: 4.52 +:MDTM: 6.90 +:TWIST: 0 :TEL: 800 :TIO: 810.043029021741 :TEN: -2.7895009073E+00 @@ -402,7 +407,8 @@ He - He: 2.9281356319E+00 :MIND: He - He: 2.9105858358E+00 :MDSTEP: 6 -:MDTM: 4.51 +:MDTM: 7.63 +:TWIST: 0 :TEL: 800 :TIO: 804.952074480644 :TEN: -2.7895054474E+00 @@ -477,7 +483,8 @@ He - He: 2.9105858358E+00 :MIND: He - He: 2.8807394124E+00 :MDSTEP: 7 -:MDTM: 4.53 +:MDTM: 5.39 +:TWIST: 0 :TEL: 800 :TIO: 799.540436378336 :TEN: -2.7895101636E+00 @@ -552,7 +559,8 @@ He - He: 2.8807394124E+00 :MIND: He - He: 2.8833612427E+00 :MDSTEP: 8 -:MDTM: 4.56 +:MDTM: 5.40 +:TWIST: 0 :TEL: 800 :TIO: 796.127095764684 :TEN: -2.7895148816E+00 @@ -627,7 +635,8 @@ He - He: 2.8833612427E+00 :MIND: He - He: 2.8630655569E+00 :MDSTEP: 9 -:MDTM: 4.55 +:MDTM: 5.05 +:TWIST: 0 :TEL: 800 :TIO: 797.390220005343 :TEN: -2.7895189993E+00 @@ -702,7 +711,8 @@ He - He: 2.8630655569E+00 :MIND: He - He: 2.8452458159E+00 :MDSTEP: 10 -:MDTM: 4.53 +:MDTM: 7.45 +:TWIST: 0 :TEL: 800 :TIO: 806.190583270537 :TEN: -2.7895234952E+00 diff --git a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout index 61378e80..0329eb12 100644 --- a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout +++ b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:08:26 2023 * +* Start time: Mon Jun 24 20:07:45 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -101,20 +101,21 @@ Pseudocharge radii of atom type 1 : 6.48 6.48 6.48 (x, y, z dir) Number of atoms of type 1 : 16 Estimated total memory usage : 1.32 GB Estimated memory per processor : 14.12 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7608818250E+00 6.943E-02 1.688 -2 -2.7889794155E+00 4.861E-02 0.605 -3 -2.7911582241E+00 2.769E-02 0.579 -4 -2.7913755295E+00 6.600E-03 0.551 -5 -2.7913921899E+00 1.483E-03 0.548 -6 -2.7913931769E+00 3.208E-04 0.524 -7 -2.7913932152E+00 1.071E-04 0.502 -8 -2.7913932167E+00 1.684E-05 0.468 -9 -2.7913932166E+00 2.347E-06 0.456 -10 -2.7913932166E+00 5.840E-07 0.430 +1 -2.7608818250E+00 6.943E-02 1.899 +2 -2.7889794155E+00 4.861E-02 0.636 +3 -2.7911582241E+00 2.769E-02 0.617 +4 -2.7913755295E+00 6.600E-03 0.600 +5 -2.7913921899E+00 1.483E-03 0.583 +6 -2.7913931769E+00 3.208E-04 0.552 +7 -2.7913932152E+00 1.071E-04 0.534 +8 -2.7913932167E+00 1.684E-05 0.513 +9 -2.7913932166E+00 2.347E-06 0.485 +10 -2.7913932166E+00 5.840E-07 0.454 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -128,22 +129,22 @@ Self and correction energy : -4.5811555343E+01 (Ha) Fermi level : 2.0839041870E-01 (Ha) RMS force : 3.0502924336E-03 (Ha/Bohr) Maximum force : 9.9690321564E-03 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.081 (sec) Pressure : 1.3984678950E+02 (GPa) Maximum stress : 1.7059651135E+02 (GPa) -Time for stress calculation : 0.247 (sec) -MD step time : 7.049 (sec) +Time for stress calculation : 0.245 (sec) +MD step time : 7.608 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913286832E+00 2.202E-02 0.616 -2 -2.7914117628E+00 4.153E-03 0.565 -3 -2.7914132421E+00 4.116E-04 0.551 -4 -2.7914132964E+00 9.842E-05 0.518 -5 -2.7914132981E+00 1.950E-05 0.484 -6 -2.7914132982E+00 2.396E-06 0.453 -7 -2.7914132981E+00 3.970E-07 0.432 +1 -2.7913286832E+00 2.202E-02 0.666 +2 -2.7914117628E+00 4.153E-03 0.397 +3 -2.7914132421E+00 4.116E-04 0.569 +4 -2.7914132964E+00 9.842E-05 0.550 +5 -2.7914132981E+00 1.950E-05 0.308 +6 -2.7914132982E+00 2.396E-06 0.488 +7 -2.7914132981E+00 3.970E-07 0.245 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -157,22 +158,22 @@ Self and correction energy : -4.5811555325E+01 (Ha) Fermi level : 2.0845539164E-01 (Ha) RMS force : 2.8621141865E-03 (Ha/Bohr) Maximum force : 8.4092864621E-03 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.083 (sec) Pressure : 1.3980843305E+02 (GPa) Maximum stress : 1.7058709619E+02 (GPa) -Time for stress calculation : 0.246 (sec) -MD step time : 4.324 (sec) +Time for stress calculation : 0.248 (sec) +MD step time : 9.217 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913393109E+00 2.244E-02 0.616 -2 -2.7914237337E+00 4.247E-03 0.585 -3 -2.7914252569E+00 4.085E-04 0.528 -4 -2.7914253116E+00 9.966E-05 0.513 -5 -2.7914253134E+00 2.002E-05 0.498 -6 -2.7914253135E+00 2.488E-06 0.469 -7 -2.7914253134E+00 4.059E-07 0.425 +1 -2.7913393109E+00 2.244E-02 0.663 +2 -2.7914237337E+00 4.247E-03 0.588 +3 -2.7914252569E+00 4.085E-04 0.522 +4 -2.7914253116E+00 9.966E-05 0.333 +5 -2.7914253134E+00 2.002E-05 0.517 +6 -2.7914253135E+00 2.488E-06 0.496 +7 -2.7914253134E+00 4.059E-07 0.469 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -186,24 +187,24 @@ Self and correction energy : -4.5811555321E+01 (Ha) Fermi level : 2.0858396102E-01 (Ha) RMS force : 2.9652237081E-03 (Ha/Bohr) Maximum force : 1.0187860704E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3977017223E+02 (GPa) Maximum stress : 1.7058239432E+02 (GPa) -Time for stress calculation : 0.246 (sec) -MD step time : 4.307 (sec) +Time for stress calculation : 0.245 (sec) +MD step time : 5.939 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914127331E+00 1.090E-03 0.534 -2 -2.7914282178E+00 8.908E-04 0.505 -3 -2.7914285451E+00 4.480E-04 0.545 -4 -2.7914285512E+00 3.634E-04 0.497 -5 -2.7914285529E+00 1.180E-04 0.470 -6 -2.7914285532E+00 5.337E-05 0.452 -7 -2.7914285533E+00 9.518E-06 0.460 -8 -2.7914285533E+00 1.083E-06 0.452 -9 -2.7914285533E+00 1.717E-07 0.393 +1 -2.7914127331E+00 1.090E-03 0.587 +2 -2.7914282178E+00 8.908E-04 0.341 +3 -2.7914285451E+00 4.480E-04 0.554 +4 -2.7914285512E+00 3.634E-04 0.523 +5 -2.7914285529E+00 1.180E-04 0.522 +6 -2.7914285532E+00 5.337E-05 0.493 +7 -2.7914285533E+00 9.518E-06 0.493 +8 -2.7914285533E+00 1.083E-06 0.487 +9 -2.7914285533E+00 1.717E-07 0.445 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -217,23 +218,23 @@ Self and correction energy : -4.5811555363E+01 (Ha) Fermi level : 2.0877910670E-01 (Ha) RMS force : 3.3376546357E-03 (Ha/Bohr) Maximum force : 1.2661503935E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3973117298E+02 (GPa) Maximum stress : 1.7058112885E+02 (GPa) -Time for stress calculation : 0.246 (sec) -MD step time : 4.927 (sec) +Time for stress calculation : 0.247 (sec) +MD step time : 7.255 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914091108E+00 1.090E-03 0.554 -2 -2.7914245176E+00 8.872E-04 0.508 -3 -2.7914248394E+00 4.478E-04 0.509 -4 -2.7914248455E+00 3.625E-04 0.475 -5 -2.7914248471E+00 1.114E-04 0.490 -6 -2.7914248474E+00 4.838E-05 0.450 -7 -2.7914248476E+00 9.279E-06 0.450 -8 -2.7914248475E+00 9.807E-07 0.458 +1 -2.7914091108E+00 1.090E-03 0.600 +2 -2.7914245176E+00 8.872E-04 0.576 +3 -2.7914248394E+00 4.478E-04 0.555 +4 -2.7914248455E+00 3.625E-04 0.534 +5 -2.7914248471E+00 1.114E-04 0.521 +6 -2.7914248474E+00 4.838E-05 0.496 +7 -2.7914248476E+00 9.279E-06 0.517 +8 -2.7914248475E+00 9.807E-07 0.498 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -247,23 +248,23 @@ Self and correction energy : -4.5811555496E+01 (Ha) Fermi level : 2.0903190687E-01 (Ha) RMS force : 4.2096168872E-03 (Ha/Bohr) Maximum force : 1.5504015595E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3968863944E+02 (GPa) Maximum stress : 1.7058090378E+02 (GPa) -Time for stress calculation : 0.257 (sec) -MD step time : 4.524 (sec) +Time for stress calculation : 0.245 (sec) +MD step time : 6.906 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914017085E+00 1.085E-03 0.543 -2 -2.7914169742E+00 8.803E-04 0.515 -3 -2.7914172881E+00 4.461E-04 0.506 -4 -2.7914172941E+00 3.603E-04 0.522 -5 -2.7914172957E+00 1.092E-04 0.471 -6 -2.7914172960E+00 4.592E-05 0.450 -7 -2.7914172961E+00 9.070E-06 0.439 -8 -2.7914172960E+00 9.433E-07 0.446 +1 -2.7914017085E+00 1.085E-03 0.586 +2 -2.7914169742E+00 8.803E-04 0.569 +3 -2.7914172881E+00 4.461E-04 0.552 +4 -2.7914172941E+00 3.603E-04 0.568 +5 -2.7914172957E+00 1.092E-04 0.300 +6 -2.7914172960E+00 4.592E-05 0.494 +7 -2.7914172961E+00 9.070E-06 0.491 +8 -2.7914172960E+00 9.433E-07 0.484 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -277,23 +278,23 @@ Self and correction energy : -4.5811555600E+01 (Ha) Fermi level : 2.0933857470E-01 (Ha) RMS force : 5.2956407051E-03 (Ha/Bohr) Maximum force : 1.8533656588E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.083 (sec) Pressure : 1.3963774613E+02 (GPa) Maximum stress : 1.7057787485E+02 (GPa) -Time for stress calculation : 0.245 (sec) -MD step time : 4.511 (sec) +Time for stress calculation : 0.246 (sec) +MD step time : 7.647 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913937532E+00 1.080E-03 0.557 -2 -2.7914088470E+00 8.712E-04 0.546 -3 -2.7914091513E+00 4.432E-04 0.502 -4 -2.7914091573E+00 3.575E-04 0.496 -5 -2.7914091587E+00 1.085E-04 0.464 -6 -2.7914091590E+00 4.432E-05 0.449 -7 -2.7914091591E+00 8.858E-06 0.450 -8 -2.7914091590E+00 9.348E-07 0.449 +1 -2.7913937532E+00 1.080E-03 0.584 +2 -2.7914088470E+00 8.712E-04 0.569 +3 -2.7914091513E+00 4.432E-04 0.551 +4 -2.7914091573E+00 3.575E-04 0.526 +5 -2.7914091587E+00 1.085E-04 0.517 +6 -2.7914091590E+00 4.432E-05 0.496 +7 -2.7914091591E+00 8.858E-06 0.490 +8 -2.7914091590E+00 9.348E-07 0.491 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -307,23 +308,23 @@ Self and correction energy : -4.5811555718E+01 (Ha) Fermi level : 2.0968967778E-01 (Ha) RMS force : 6.4635281797E-03 (Ha/Bohr) Maximum force : 2.1708471765E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3957158674E+02 (GPa) Maximum stress : 1.7056665109E+02 (GPa) Time for stress calculation : 0.244 (sec) -MD step time : 4.533 (sec) +MD step time : 5.392 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913905379E+00 1.075E-03 0.544 -2 -2.7914054685E+00 8.622E-04 0.521 -3 -2.7914057623E+00 4.405E-04 0.502 -4 -2.7914057684E+00 3.549E-04 0.495 -5 -2.7914057696E+00 1.079E-04 0.485 -6 -2.7914057699E+00 4.297E-05 0.502 -7 -2.7914057700E+00 8.553E-06 0.451 -8 -2.7914057699E+00 9.476E-07 0.440 +1 -2.7913905379E+00 1.075E-03 0.597 +2 -2.7914054685E+00 8.622E-04 0.561 +3 -2.7914057623E+00 4.405E-04 0.553 +4 -2.7914057684E+00 3.549E-04 0.525 +5 -2.7914057696E+00 1.079E-04 0.527 +6 -2.7914057699E+00 4.297E-05 0.495 +7 -2.7914057700E+00 8.553E-06 0.498 +8 -2.7914057699E+00 9.476E-07 0.488 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -337,23 +338,23 @@ Self and correction energy : -4.5811555921E+01 (Ha) Fermi level : 2.1008003405E-01 (Ha) RMS force : 7.6473513861E-03 (Ha/Bohr) Maximum force : 2.5305525390E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3948129570E+02 (GPa) Maximum stress : 1.7054073478E+02 (GPa) -Time for stress calculation : 0.244 (sec) -MD step time : 4.558 (sec) +Time for stress calculation : 0.245 (sec) +MD step time : 5.403 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913977733E+00 1.071E-03 0.528 -2 -2.7914125964E+00 8.553E-04 0.519 -3 -2.7914128803E+00 4.389E-04 0.508 -4 -2.7914128863E+00 3.527E-04 0.494 -5 -2.7914128875E+00 1.081E-04 0.492 -6 -2.7914128877E+00 4.158E-05 0.467 -7 -2.7914128878E+00 8.176E-06 0.463 -8 -2.7914128877E+00 9.602E-07 0.460 +1 -2.7913977733E+00 1.071E-03 0.589 +2 -2.7914125964E+00 8.553E-04 0.564 +3 -2.7914128803E+00 4.389E-04 0.556 +4 -2.7914128863E+00 3.527E-04 0.534 +5 -2.7914128875E+00 1.081E-04 0.526 +6 -2.7914128877E+00 4.158E-05 0.504 +7 -2.7914128878E+00 8.176E-06 0.496 +8 -2.7914128877E+00 9.602E-07 0.487 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -367,23 +368,23 @@ Self and correction energy : -4.5811556081E+01 (Ha) Fermi level : 2.1049781507E-01 (Ha) RMS force : 8.8200308469E-03 (Ha/Bohr) Maximum force : 2.8792896556E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.082 (sec) Pressure : 1.3935622877E+02 (GPa) Maximum stress : 1.7049292581E+02 (GPa) Time for stress calculation : 0.244 (sec) -MD step time : 4.549 (sec) +MD step time : 5.053 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914231781E+00 1.074E-03 0.525 -2 -2.7914380024E+00 8.529E-04 0.516 -3 -2.7914382781E+00 4.396E-04 0.513 -4 -2.7914382842E+00 3.516E-04 0.474 -5 -2.7914382852E+00 1.087E-04 0.469 -6 -2.7914382854E+00 4.000E-05 0.456 -7 -2.7914382855E+00 7.733E-06 0.471 -8 -2.7914382854E+00 9.876E-07 0.463 +1 -2.7914231781E+00 1.074E-03 0.588 +2 -2.7914380024E+00 8.529E-04 0.350 +3 -2.7914382781E+00 4.396E-04 0.556 +4 -2.7914382842E+00 3.516E-04 0.527 +5 -2.7914382852E+00 1.087E-04 0.523 +6 -2.7914382854E+00 4.000E-05 0.498 +7 -2.7914382855E+00 7.733E-06 0.273 +8 -2.7914382854E+00 9.876E-07 0.483 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -397,15 +398,15 @@ Self and correction energy : -4.5811556237E+01 (Ha) Fermi level : 2.1093269058E-01 (Ha) RMS force : 9.9617499038E-03 (Ha/Bohr) Maximum force : 3.2103710315E-02 (Ha/Bohr) -Time for force calculation : 0.111 (sec) +Time for force calculation : 0.083 (sec) Pressure : 1.3918415294E+02 (GPa) Maximum stress : 1.7041503192E+02 (GPa) -Time for stress calculation : 0.243 (sec) -MD step time : 4.529 (sec) +Time for stress calculation : 0.245 (sec) +MD step time : 7.449 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 47.956 sec +Total walltime : 68.106 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVTNH/standard/He16_NVTNH.refaimd b/tests/He16_NVTNH/standard/He16_NVTNH.refaimd index 551edfb1..5264277e 100644 --- a/tests/He16_NVTNH/standard/He16_NVTNH.refaimd +++ b/tests/He16_NVTNH/standard/He16_NVTNH.refaimd @@ -27,7 +27,8 @@ :MDSTEP: 1 -:MDTM: 1.77 +:MDTM: 1.31 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -2.7894970384E+00 @@ -102,7 +103,8 @@ :MIND: He - He: 2.9371765421E+00 :MDSTEP: 2 -:MDTM: 1.07 +:MDTM: 1.06 +:TWIST: 0 :TEL: 800 :TIO: 808.216528682652 :TEN: -2.7894972021E+00 @@ -177,7 +179,8 @@ He - He: 2.9371765421E+00 :MIND: He - He: 2.9332344428E+00 :MDSTEP: 3 -:MDTM: 0.98 +:MDTM: 0.97 +:TWIST: 0 :TEL: 800 :TIO: 812.572341140925 :TEN: -2.7894983651E+00 @@ -252,7 +255,8 @@ He - He: 2.9332344428E+00 :MIND: He - He: 2.9302453570E+00 :MDSTEP: 4 -:MDTM: 0.93 +:MDTM: 0.90 +:TWIST: 0 :TEL: 800 :TIO: 812.986568777857 :TEN: -2.7895014735E+00 @@ -327,7 +331,8 @@ He - He: 2.9302453570E+00 :MIND: He - He: 2.9281356316E+00 :MDSTEP: 5 -:MDTM: 0.91 +:MDTM: 0.90 +:TWIST: 0 :TEL: 800 :TIO: 810.03465588392 :TEN: -2.7895072941E+00 @@ -402,7 +407,8 @@ He - He: 2.9281356316E+00 :MIND: He - He: 2.9105865685E+00 :MDSTEP: 6 -:MDTM: 0.91 +:MDTM: 0.90 +:TWIST: 0 :TEL: 800 :TIO: 804.941746189481 :TEN: -2.7895127813E+00 @@ -477,7 +483,8 @@ He - He: 2.9105865685E+00 :MIND: He - He: 2.8807408071E+00 :MDSTEP: 7 -:MDTM: 0.90 +:MDTM: 0.89 +:TWIST: 0 :TEL: 800 :TIO: 799.529926115364 :TEN: -2.7895170279E+00 @@ -552,7 +559,8 @@ He - He: 2.8807408071E+00 :MIND: He - He: 2.8833665168E+00 :MDSTEP: 8 -:MDTM: 0.93 +:MDTM: 0.89 +:TWIST: 0 :TEL: 800 :TIO: 796.116246729123 :TEN: -2.7895202167E+00 @@ -627,7 +635,8 @@ He - He: 2.8833665168E+00 :MIND: He - He: 2.8630735045E+00 :MDSTEP: 9 -:MDTM: 0.90 +:MDTM: 0.89 +:TWIST: 0 :TEL: 800 :TIO: 797.376705732258 :TEN: -2.7895227827E+00 @@ -702,7 +711,8 @@ He - He: 2.8630735045E+00 :MIND: He - He: 2.8452567924E+00 :MDSTEP: 10 -:MDTM: 0.94 +:MDTM: 0.90 +:TWIST: 0 :TEL: 800 :TIO: 806.172710895646 :TEN: -2.7895243661E+00 diff --git a/tests/He16_NVTNH/standard/He16_NVTNH.refout b/tests/He16_NVTNH/standard/He16_NVTNH.refout index af5d691f..b544a031 100644 --- a/tests/He16_NVTNH/standard/He16_NVTNH.refout +++ b/tests/He16_NVTNH/standard/He16_NVTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:55:15 2023 * +* Start time: Mon Jun 24 19:44:30 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -101,17 +101,18 @@ Pseudocharge radii of atom type 1 : 6.82 6.82 6.82 (x, y, z dir) Number of atoms of type 1 : 16 Estimated total memory usage : 212.88 MB Estimated memory per processor : 4.44 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7906202509E+00 7.141E-02 0.521 -2 -2.7913859411E+00 1.289E-02 0.165 -3 -2.7913968961E+00 1.612E-03 0.118 -4 -2.7913971214E+00 2.800E-04 0.113 -5 -2.7913971251E+00 5.327E-05 0.108 -6 -2.7913971249E+00 5.260E-06 0.101 -7 -2.7913971254E+00 7.848E-07 0.097 +1 -2.7906202509E+00 7.141E-02 0.364 +2 -2.7913859411E+00 1.289E-02 0.120 +3 -2.7913968961E+00 1.612E-03 0.112 +4 -2.7913971214E+00 2.800E-04 0.108 +5 -2.7913971251E+00 5.327E-05 0.104 +6 -2.7913971249E+00 5.260E-06 0.099 +7 -2.7913971254E+00 7.848E-07 0.094 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -125,22 +126,22 @@ Self and correction energy : -4.5811537221E+01 (Ha) Fermi level : -1.0824565122E-01 (Ha) RMS force : 3.0503736881E-03 (Ha/Bohr) Maximum force : 9.9688506911E-03 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 1.3984614486E+02 (GPa) Maximum stress : 1.7059601969E+02 (GPa) Time for stress calculation : 0.142 (sec) -MD step time : 1.771 (sec) +MD step time : 1.315 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913591092E+00 2.171E-02 0.136 -2 -2.7914160025E+00 4.280E-03 0.126 -3 -2.7914167906E+00 3.502E-04 0.119 -4 -2.7914168040E+00 6.536E-05 0.110 -5 -2.7914168042E+00 8.354E-06 0.105 -6 -2.7914168041E+00 1.003E-06 0.099 -7 -2.7914168042E+00 1.184E-07 0.089 +1 -2.7913591092E+00 2.171E-02 0.138 +2 -2.7914160025E+00 4.280E-03 0.119 +3 -2.7914167906E+00 3.502E-04 0.115 +4 -2.7914168040E+00 6.536E-05 0.107 +5 -2.7914168042E+00 8.354E-06 0.101 +6 -2.7914168041E+00 1.003E-06 0.094 +7 -2.7914168042E+00 1.184E-07 0.088 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -154,21 +155,21 @@ Self and correction energy : -4.5811537426E+01 (Ha) Fermi level : -1.0837683848E-01 (Ha) RMS force : 2.8618838540E-03 (Ha/Bohr) Maximum force : 8.4093036916E-03 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 1.3980778378E+02 (GPa) Maximum stress : 1.7058666517E+02 (GPa) -Time for stress calculation : 0.142 (sec) -MD step time : 1.067 (sec) +Time for stress calculation : 0.141 (sec) +MD step time : 1.058 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913692798E+00 2.214E-02 0.136 -2 -2.7914274679E+00 4.419E-03 0.124 -3 -2.7914282988E+00 3.484E-04 0.121 -4 -2.7914283126E+00 6.653E-05 0.110 -5 -2.7914283127E+00 8.342E-06 0.106 -6 -2.7914283127E+00 9.784E-07 0.097 +1 -2.7913692798E+00 2.214E-02 0.131 +2 -2.7914274679E+00 4.419E-03 0.120 +3 -2.7914282988E+00 3.484E-04 0.114 +4 -2.7914283126E+00 6.653E-05 0.115 +5 -2.7914283127E+00 8.342E-06 0.103 +6 -2.7914283127E+00 9.784E-07 0.094 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -182,21 +183,21 @@ Self and correction energy : -4.5811537905E+01 (Ha) Fermi level : -1.0853089854E-01 (Ha) RMS force : 2.9649054467E-03 (Ha/Bohr) Maximum force : 1.0188368104E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 1.3976955529E+02 (GPa) Maximum stress : 1.7058207995E+02 (GPa) -Time for stress calculation : 0.143 (sec) -MD step time : 0.978 (sec) +Time for stress calculation : 0.141 (sec) +MD step time : 0.970 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914312074E+00 1.387E-04 0.118 -2 -2.7914324027E+00 1.185E-04 0.136 -3 -2.7914324048E+00 5.553E-05 0.109 -4 -2.7914324049E+00 3.609E-05 0.100 -5 -2.7914324050E+00 5.457E-06 0.101 -6 -2.7914324050E+00 5.001E-07 0.098 +1 -2.7914312074E+00 1.387E-04 0.115 +2 -2.7914324027E+00 1.185E-04 0.109 +3 -2.7914324048E+00 5.553E-05 0.106 +4 -2.7914324049E+00 3.609E-05 0.097 +5 -2.7914324050E+00 5.457E-06 0.099 +6 -2.7914324050E+00 5.001E-07 0.095 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -210,21 +211,21 @@ Self and correction energy : -4.5811538009E+01 (Ha) Fermi level : -1.0858162540E-01 (Ha) RMS force : 3.3375241493E-03 (Ha/Bohr) Maximum force : 1.2661863910E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 1.3973054421E+02 (GPa) Maximum stress : 1.7058133473E+02 (GPa) Time for stress calculation : 0.141 (sec) -MD step time : 0.930 (sec) +MD step time : 0.903 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914300136E+00 1.437E-04 0.118 -2 -2.7914312122E+00 1.189E-04 0.112 -3 -2.7914312143E+00 5.498E-05 0.109 -4 -2.7914312145E+00 3.556E-05 0.100 -5 -2.7914312145E+00 5.127E-06 0.101 -6 -2.7914312145E+00 4.561E-07 0.096 +1 -2.7914300136E+00 1.437E-04 0.115 +2 -2.7914312122E+00 1.189E-04 0.111 +3 -2.7914312143E+00 5.498E-05 0.106 +4 -2.7914312145E+00 3.556E-05 0.097 +5 -2.7914312145E+00 5.127E-06 0.098 +6 -2.7914312145E+00 4.561E-07 0.095 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -238,21 +239,21 @@ Self and correction energy : -4.5811537693E+01 (Ha) Fermi level : -1.0858735507E-01 (Ha) RMS force : 4.2095422048E-03 (Ha/Bohr) Maximum force : 1.5504006703E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 1.3968791458E+02 (GPa) Maximum stress : 1.7058146686E+02 (GPa) -Time for stress calculation : 0.141 (sec) -MD step time : 0.907 (sec) +Time for stress calculation : 0.142 (sec) +MD step time : 0.903 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914234072E+00 1.461E-04 0.120 -2 -2.7914246031E+00 1.178E-04 0.110 -3 -2.7914246053E+00 5.487E-05 0.110 -4 -2.7914246055E+00 3.516E-05 0.099 -5 -2.7914246055E+00 4.995E-06 0.101 -6 -2.7914246055E+00 4.814E-07 0.097 +1 -2.7914234072E+00 1.461E-04 0.117 +2 -2.7914246031E+00 1.178E-04 0.106 +3 -2.7914246053E+00 5.487E-05 0.103 +4 -2.7914246055E+00 3.516E-05 0.095 +5 -2.7914246055E+00 4.995E-06 0.096 +6 -2.7914246055E+00 4.814E-07 0.093 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -266,21 +267,21 @@ Self and correction energy : -4.5811537760E+01 (Ha) Fermi level : -1.0868401768E-01 (Ha) RMS force : 5.2954690418E-03 (Ha/Bohr) Maximum force : 1.8532454200E-02 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.041 (sec) Pressure : 1.3963690420E+02 (GPa) Maximum stress : 1.7057800753E+02 (GPa) Time for stress calculation : 0.141 (sec) -MD step time : 0.907 (sec) +MD step time : 0.902 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914148072E+00 1.451E-04 0.120 -2 -2.7914159961E+00 1.158E-04 0.111 -3 -2.7914159982E+00 5.533E-05 0.109 -4 -2.7914159984E+00 3.524E-05 0.098 -5 -2.7914159984E+00 5.245E-06 0.100 -6 -2.7914159984E+00 6.167E-07 0.097 +1 -2.7914148072E+00 1.451E-04 0.116 +2 -2.7914159961E+00 1.158E-04 0.106 +3 -2.7914159982E+00 5.533E-05 0.104 +4 -2.7914159984E+00 3.524E-05 0.095 +5 -2.7914159984E+00 5.245E-06 0.097 +6 -2.7914159984E+00 6.167E-07 0.095 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -294,21 +295,21 @@ Self and correction energy : -4.5811538455E+01 (Ha) Fermi level : -1.0887459391E-01 (Ha) RMS force : 6.4632724061E-03 (Ha/Bohr) Maximum force : 2.1713879339E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3957062908E+02 (GPa) Maximum stress : 1.7056589160E+02 (GPa) Time for stress calculation : 0.140 (sec) -MD step time : 0.902 (sec) +MD step time : 0.892 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914098958E+00 1.465E-04 0.119 -2 -2.7914110770E+00 1.153E-04 0.109 -3 -2.7914110791E+00 5.618E-05 0.107 -4 -2.7914110793E+00 3.593E-05 0.099 -5 -2.7914110793E+00 5.497E-06 0.100 -6 -2.7914110793E+00 6.422E-07 0.125 +1 -2.7914098958E+00 1.465E-04 0.115 +2 -2.7914110770E+00 1.153E-04 0.106 +3 -2.7914110791E+00 5.618E-05 0.103 +4 -2.7914110793E+00 3.593E-05 0.095 +5 -2.7914110793E+00 5.497E-06 0.096 +6 -2.7914110793E+00 6.422E-07 0.094 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -322,21 +323,21 @@ Self and correction energy : -4.5811538965E+01 (Ha) Fermi level : -1.0905583141E-01 (Ha) RMS force : 7.6469187715E-03 (Ha/Bohr) Maximum force : 2.5310381625E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 1.3948031081E+02 (GPa) Maximum stress : 1.7053943719E+02 (GPa) Time for stress calculation : 0.141 (sec) -MD step time : 0.928 (sec) +MD step time : 0.890 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914154600E+00 1.462E-04 0.120 -2 -2.7914166368E+00 1.152E-04 0.110 -3 -2.7914166389E+00 5.767E-05 0.108 -4 -2.7914166391E+00 3.615E-05 0.098 -5 -2.7914166391E+00 6.025E-06 0.100 -6 -2.7914166391E+00 7.429E-07 0.098 +1 -2.7914154600E+00 1.462E-04 0.115 +2 -2.7914166368E+00 1.152E-04 0.107 +3 -2.7914166389E+00 5.767E-05 0.104 +4 -2.7914166391E+00 3.615E-05 0.095 +5 -2.7914166391E+00 6.025E-06 0.096 +6 -2.7914166391E+00 7.429E-07 0.094 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -350,21 +351,21 @@ Self and correction energy : -4.5811538646E+01 (Ha) Fermi level : -1.0924167612E-01 (Ha) RMS force : 8.8193207268E-03 (Ha/Bohr) Maximum force : 2.8794302911E-02 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.3935528536E+02 (GPa) Maximum stress : 1.7049161325E+02 (GPa) Time for stress calculation : 0.140 (sec) -MD step time : 0.903 (sec) +MD step time : 0.898 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914379300E+00 1.530E-04 0.119 -2 -2.7914391117E+00 1.185E-04 0.147 -3 -2.7914391137E+00 5.959E-05 0.108 -4 -2.7914391139E+00 3.771E-05 0.099 -5 -2.7914391139E+00 6.046E-06 0.100 -6 -2.7914391139E+00 6.735E-07 0.099 +1 -2.7914379300E+00 1.530E-04 0.115 +2 -2.7914391117E+00 1.185E-04 0.105 +3 -2.7914391137E+00 5.959E-05 0.102 +4 -2.7914391139E+00 3.771E-05 0.096 +5 -2.7914391139E+00 6.046E-06 0.098 +6 -2.7914391139E+00 6.735E-07 0.093 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -378,15 +379,15 @@ Self and correction energy : -4.5811537882E+01 (Ha) Fermi level : -1.0943415758E-01 (Ha) RMS force : 9.9608968566E-03 (Ha/Bohr) Maximum force : 3.2101125036E-02 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.041 (sec) Pressure : 1.3918327637E+02 (GPa) Maximum stress : 1.7041388227E+02 (GPa) Time for stress calculation : 0.140 (sec) -MD step time : 0.938 (sec) +MD step time : 0.897 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.275 sec +Total walltime : 9.673 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout index b856791c..629ff81b 100644 --- a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout +++ b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:26:40 2023 * +* Start time: Mon Jun 24 19:59:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,47 +83,48 @@ Pseudocharge radii of atom type 2 : 6.59 0.02 6.64 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 5.07 GB Estimated memory per processor : 54.04 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5340024742E+01 9.557E-02 12.769 -2 -9.5369985485E+01 7.316E-02 4.648 -3 -9.5374009617E+01 3.904E-02 4.397 -4 -9.5374814457E+01 2.793E-02 4.296 -5 -9.5375246659E+01 1.141E-02 4.498 -6 -9.5375291406E+01 6.571E-03 4.173 -7 -9.5375307991E+01 3.680E-03 3.746 -8 -9.5375313633E+01 7.657E-04 4.000 -9 -9.5375314105E+01 3.690E-04 3.795 -10 -9.5375314290E+01 1.539E-04 3.509 -11 -9.5375314291E+01 5.594E-05 3.230 -12 -9.5375314278E+01 2.528E-05 3.401 -13 -9.5375314297E+01 1.025E-05 3.090 -14 -9.5375314308E+01 3.924E-06 3.107 -15 -9.5375314285E+01 2.132E-06 2.920 -16 -9.5375314295E+01 8.649E-07 2.918 +1 -9.5340039598E+01 9.585E-02 12.614 +2 -9.5369984302E+01 7.337E-02 4.644 +3 -9.5374010270E+01 3.912E-02 4.432 +4 -9.5374818631E+01 2.789E-02 4.306 +5 -9.5375247050E+01 1.144E-02 4.325 +6 -9.5375291202E+01 6.620E-03 4.104 +7 -9.5375307906E+01 3.692E-03 3.626 +8 -9.5375313639E+01 7.604E-04 4.013 +9 -9.5375314105E+01 3.736E-04 3.780 +10 -9.5375314291E+01 1.543E-04 3.482 +11 -9.5375314294E+01 5.626E-05 3.255 +12 -9.5375314279E+01 2.522E-05 3.388 +13 -9.5375314298E+01 1.020E-05 3.110 +14 -9.5375314308E+01 3.909E-06 3.073 +15 -9.5375314286E+01 2.111E-06 2.944 +16 -9.5375314295E+01 8.564E-07 2.991 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -9.5375314295E+01 (Ha/atom) Total free energy : -5.7225188577E+02 (Ha) -Band structure energy : -1.1561739847E+02 (Ha) -Exchange correlation energy : -1.1342980943E+02 (Ha) +Band structure energy : -1.1561739770E+02 (Ha) +Exchange correlation energy : -1.1342980950E+02 (Ha) Self and correction energy : -5.5025368980E+02 (Ha) --Entropy*kb*T : -3.6461951430E-05 (Ha) -Fermi level : -1.9970949052E-01 (Ha) -RMS force : 1.4220675938E-02 (Ha/Bohr) -Maximum force : 2.1522686868E-02 (Ha/Bohr) -Time for force calculation : 0.352 (sec) -Maximum stress : 1.6929086608E+01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6626751492E+04 (GPa) -Time for stress calculation : 0.338 (sec) +-Entropy*kb*T : -3.6462094828E-05 (Ha) +Fermi level : -1.9970947668E-01 (Ha) +RMS force : 1.4220656976E-02 (Ha/Bohr) +Maximum force : 2.1522658131E-02 (Ha/Bohr) +Time for force calculation : 0.408 (sec) +Maximum stress : 1.6929108997E+01 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.6626773481E+04 (GPa) +Time for stress calculation : 0.334 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 73.589 sec +Total walltime : 73.031 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic index 5ae665eb..b2215b6e 100644 --- a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic +++ b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of Se: 9.3474910648 0.8334936712 0.4999887801 9.5464650969 0.6667939784 0.0000187688 9.5464650969 0.1667939784 0.5000187688 -Total free energy (Ha): -5.722518857715381E+02 +Total free energy (Ha): -5.722518857723492E+02 Atomic forces (Ha/Bohr): - -7.0819641915E-04 -1.0915073960E-04 -2.8761102798E-05 - -7.0836441038E-04 -9.2865577012E-05 -2.7271315827E-05 - 1.8455242792E-02 1.1073826921E-02 2.0514603537E-05 - 1.8207269498E-02 1.1469134924E-02 2.1255892392E-05 - -1.7207209479E-02 -1.1005187659E-02 4.2901125245E-06 - -1.7445441825E-02 -1.0622962212E-02 9.9718101708E-06 + -7.0823475523E-04 -1.0918729084E-04 -2.8770035580E-05 + -7.0839484063E-04 -9.2836680220E-05 -2.7256649471E-05 + 1.8455135799E-02 1.1073949398E-02 2.0503817442E-05 + 1.8207150299E-02 1.1469111672E-02 2.1253987788E-05 + -1.7207116755E-02 -1.1005254396E-02 4.2774394712E-06 + -1.7445424129E-02 -1.0622992706E-02 9.9914403491E-06 Stress (Ha/Bohr): - -1.6929086608E+01 + -1.6929108997E+01 Stress equiv. to all periodic (GPa): - -9.3508447573E+00 + -9.3508571241E+00 diff --git a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout index f0806603..74edfdaa 100644 --- a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout +++ b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:02:55 2023 * +* Start time: Mon Jun 24 19:44:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,45 +83,46 @@ Pseudocharge radii of atom type 2 : 7.43 0.03 7.35 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 645.05 MB Estimated memory per processor : 13.44 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5361415721E+01 7.029E-02 3.199 -2 -9.5373880855E+01 5.129E-02 0.805 -3 -9.5375182261E+01 2.517E-02 0.785 -4 -9.5375736593E+01 1.385E-02 0.817 -5 -9.5375756398E+01 1.202E-02 0.753 -6 -9.5375791904E+01 1.751E-03 0.766 -7 -9.5375795791E+01 6.415E-04 0.727 -8 -9.5375797126E+01 4.446E-04 0.723 -9 -9.5375797238E+01 9.212E-05 0.697 -10 -9.5375797244E+01 2.830E-05 0.656 -11 -9.5375797266E+01 8.851E-06 0.668 -12 -9.5375797246E+01 4.816E-06 0.644 -13 -9.5375797265E+01 1.693E-06 0.600 -14 -9.5375797257E+01 8.589E-07 0.583 +1 -9.5361415354E+01 7.051E-02 2.600 +2 -9.5373880657E+01 5.147E-02 0.827 +3 -9.5375183222E+01 2.538E-02 0.809 +4 -9.5375736527E+01 1.398E-02 0.861 +5 -9.5375755589E+01 1.217E-02 0.772 +6 -9.5375791848E+01 1.754E-03 0.787 +7 -9.5375795781E+01 6.425E-04 0.751 +8 -9.5375797125E+01 4.454E-04 0.758 +9 -9.5375797236E+01 9.219E-05 0.714 +10 -9.5375797243E+01 2.876E-05 0.681 +11 -9.5375797272E+01 8.961E-06 0.686 +12 -9.5375797249E+01 4.860E-06 0.628 +13 -9.5375797268E+01 1.719E-06 0.617 +14 -9.5375797262E+01 7.651E-07 0.616 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5375797257E+01 (Ha/atom) -Total free energy : -5.7225478354E+02 (Ha) -Band structure energy : -1.1561810197E+02 (Ha) -Exchange correlation energy : -1.1343126833E+02 (Ha) +Free energy per atom : -9.5375797262E+01 (Ha/atom) +Total free energy : -5.7225478357E+02 (Ha) +Band structure energy : -1.1561809577E+02 (Ha) +Exchange correlation energy : -1.1343126807E+02 (Ha) Self and correction energy : -5.5024909648E+02 (Ha) --Entropy*kb*T : -3.6408747254E-05 (Ha) -Fermi level : -1.9972692850E-01 (Ha) -RMS force : 1.4227659774E-02 (Ha/Bohr) -Maximum force : 2.1545831701E-02 (Ha/Bohr) -Time for force calculation : 0.161 (sec) -Maximum stress : 1.6263298958E+01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.5972854087E+04 (GPa) -Time for stress calculation : 0.201 (sec) +-Entropy*kb*T : -3.6409346441E-05 (Ha) +Fermi level : -1.9972687074E-01 (Ha) +RMS force : 1.4226907808E-02 (Ha/Bohr) +Maximum force : 2.1544445210E-02 (Ha/Bohr) +Time for force calculation : 0.169 (sec) +Maximum stress : 1.6263338235E+01 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.5972892663E+04 (GPa) +Time for stress calculation : 0.196 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 13.760 sec +Total walltime : 13.369 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic index f1814d02..32ab3b62 100644 --- a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic +++ b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of Se: 9.3474910648 0.8334936712 0.4999887801 9.5464650969 0.6667939784 0.0000187688 9.5464650969 0.1667939784 0.5000187688 -Total free energy (Ha): -5.722547835434743E+02 +Total free energy (Ha): -5.722547835740534E+02 Atomic forces (Ha/Bohr): - -7.0246125459E-04 -1.1215224378E-04 -2.7286833525E-05 - -7.1360206509E-04 -9.2559247476E-05 -2.7326367980E-05 - 1.8469240227E-02 1.1095475302E-02 2.1376400484E-05 - 1.8221327722E-02 1.1447321827E-02 2.1900719974E-05 - -1.7223601755E-02 -1.1021082850E-02 5.5974827408E-06 - -1.7453366743E-02 -1.0602623674E-02 5.7385983066E-06 + -7.0264299181E-04 -1.1250821630E-04 -2.7412570789E-05 + -7.1383472899E-04 -9.2118772284E-05 -2.7255701606E-05 + 1.8467827843E-02 1.1095129257E-02 2.3684419341E-05 + 1.8220500168E-02 1.1446389325E-02 2.2652373412E-05 + -1.7222623710E-02 -1.1020620284E-02 3.3972753964E-06 + -1.7452132939E-02 -1.0602213990E-02 4.9342042452E-06 Stress (Ha/Bohr): - -1.6263298958E+01 + -1.6263338235E+01 Stress equiv. to all periodic (GPa): - -8.9830944409E+00 + -8.9831161360E+00 diff --git a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd index 0a7e9515..7371c128 100644 --- a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd +++ b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 2.77 +:MDTM: 2.96 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5821686024E+01 @@ -78,7 +79,8 @@ Li - Li: 4.5140093926E+00 F - F: 3.8052092116E+00 Li - F: 2.6937627560E+00 :MDSTEP: 2 -:MDTM: 2.16 +:MDTM: 2.24 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5822154368E+01 @@ -130,7 +132,8 @@ Li - Li: 4.5222496007E+00 F - F: 3.8213234410E+00 Li - F: 2.7379446794E+00 :MDSTEP: 3 -:MDTM: 2.22 +:MDTM: 2.45 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5822110616E+01 @@ -182,7 +185,8 @@ Li - Li: 4.4811086900E+00 F - F: 3.8390573124E+00 Li - F: 2.7854302807E+00 :MDSTEP: 4 -:MDTM: 1.69 +:MDTM: 4.77 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5821524666E+01 @@ -234,7 +238,8 @@ Li - Li: 4.4405215336E+00 F - F: 3.8583609606E+00 Li - F: 2.8021454128E+00 :MDSTEP: 5 -:MDTM: 1.67 +:MDTM: 3.30 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5820373114E+01 @@ -286,7 +291,8 @@ Li - Li: 4.4004888127E+00 F - F: 3.8792025853E+00 Li - F: 2.7346220084E+00 :MDSTEP: 6 -:MDTM: 1.66 +:MDTM: 1.87 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5818641901E+01 @@ -338,7 +344,8 @@ Li - Li: 4.3609737798E+00 F - F: 3.9015681711E+00 Li - F: 2.6706459450E+00 :MDSTEP: 7 -:MDTM: 1.68 +:MDTM: 1.88 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5816326162E+01 @@ -390,7 +397,8 @@ Li - Li: 4.0336538466E+00 F - F: 3.9254599557E+00 Li - F: 2.6106353004E+00 :MDSTEP: 8 -:MDTM: 1.69 +:MDTM: 1.76 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5813446156E+01 @@ -442,7 +450,8 @@ Li - Li: 4.0450776090E+00 F - F: 3.9508929255E+00 Li - F: 2.5550542460E+00 :MDSTEP: 9 -:MDTM: 1.67 +:MDTM: 1.80 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5810036222E+01 @@ -494,7 +503,8 @@ Li - Li: 4.0604287508E+00 F - F: 3.9778885392E+00 Li - F: 2.5044149374E+00 :MDSTEP: 10 -:MDTM: 1.69 +:MDTM: 2.42 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5806169536E+01 diff --git a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout index 17ca5219..f68079ae 100644 --- a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout +++ b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:09:16 2023 * +* Start time: Mon Jun 24 20:08:54 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -107,19 +107,20 @@ Pseudocharge radii of atom type 2 : 6.65 6.65 6.65 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 511.28 MB Estimated memory per processor : 5.33 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5873256935E+01 4.543E-02 0.704 -2 -1.5871940168E+01 2.105E-02 0.211 -3 -1.5871594719E+01 5.203E-03 0.210 -4 -1.5871563655E+01 1.124E-03 0.205 -5 -1.5871563321E+01 1.840E-04 0.199 -6 -1.5871563305E+01 6.605E-05 0.199 -7 -1.5871563316E+01 9.182E-06 0.196 -8 -1.5871563294E+01 1.241E-06 0.209 -9 -1.5871563306E+01 5.164E-07 0.185 +1 -1.5873256935E+01 4.543E-02 0.785 +2 -1.5871940168E+01 2.105E-02 0.219 +3 -1.5871594719E+01 5.203E-03 0.218 +4 -1.5871563655E+01 1.124E-03 0.221 +5 -1.5871563321E+01 1.840E-04 0.210 +6 -1.5871563305E+01 6.605E-05 0.209 +7 -1.5871563316E+01 9.182E-06 0.210 +8 -1.5871563294E+01 1.241E-06 0.210 +9 -1.5871563306E+01 5.164E-07 0.199 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -133,24 +134,24 @@ Self and correction energy : -2.6507717994E+02 (Ha) Fermi level : 5.4882410742E-01 (Ha) RMS force : 1.4564434840E-01 (Ha/Bohr) Maximum force : 2.4769181943E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Time for force calculation : 0.088 (sec) Pressure : 1.8508948024E+02 (GPa) Maximum stress : 2.2478327744E+02 (GPa) -Time for stress calculation : 0.145 (sec) -MD step time : 2.774 (sec) +Time for stress calculation : 0.144 (sec) +MD step time : 2.963 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5879021424E+01 6.586E-02 0.227 -2 -1.5872087479E+01 1.028E-02 0.209 -3 -1.5872035656E+01 2.116E-03 0.205 +1 -1.5879021424E+01 6.586E-02 0.240 +2 -1.5872087479E+01 1.028E-02 0.221 +3 -1.5872035656E+01 2.116E-03 0.216 4 -1.5872032515E+01 9.838E-04 0.215 -5 -1.5872031647E+01 2.104E-04 0.199 -6 -1.5872031637E+01 1.528E-05 0.218 -7 -1.5872031653E+01 3.433E-06 0.193 -8 -1.5872031664E+01 1.657E-06 0.207 -9 -1.5872031650E+01 3.336E-07 0.185 +5 -1.5872031647E+01 2.104E-04 0.218 +6 -1.5872031637E+01 1.528E-05 0.210 +7 -1.5872031653E+01 3.433E-06 0.205 +8 -1.5872031664E+01 1.657E-06 0.201 +9 -1.5872031650E+01 3.336E-07 0.198 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -164,24 +165,24 @@ Self and correction energy : -2.6507721364E+02 (Ha) Fermi level : 5.4922198937E-01 (Ha) RMS force : 1.4452477387E-01 (Ha/Bohr) Maximum force : 2.3831721133E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) +Time for force calculation : 0.088 (sec) Pressure : 1.8464258982E+02 (GPa) Maximum stress : 2.2272729393E+02 (GPa) Time for stress calculation : 0.144 (sec) -MD step time : 2.163 (sec) +MD step time : 2.245 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5879016190E+01 6.590E-02 0.254 -2 -1.5872047480E+01 1.045E-02 0.209 -3 -1.5871993098E+01 2.316E-03 0.210 -4 -1.5871988947E+01 1.064E-03 0.206 -5 -1.5871987897E+01 2.012E-04 0.203 -6 -1.5871987896E+01 1.564E-05 0.199 -7 -1.5871987911E+01 4.062E-06 0.253 -8 -1.5871987938E+01 1.761E-06 0.195 -9 -1.5871987898E+01 3.272E-07 0.187 +1 -1.5879016190E+01 6.590E-02 0.239 +2 -1.5872047480E+01 1.045E-02 0.221 +3 -1.5871993098E+01 2.316E-03 0.217 +4 -1.5871988947E+01 1.064E-03 0.230 +5 -1.5871987897E+01 2.012E-04 0.213 +6 -1.5871987896E+01 1.564E-05 0.208 +7 -1.5871987911E+01 4.062E-06 0.202 +8 -1.5871987938E+01 1.761E-06 0.236 +9 -1.5871987898E+01 3.272E-07 0.207 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -195,22 +196,22 @@ Self and correction energy : -2.6507725026E+02 (Ha) Fermi level : 5.4938055158E-01 (Ha) RMS force : 1.4512397706E-01 (Ha/Bohr) Maximum force : 2.2788875925E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) +Time for force calculation : 0.105 (sec) Pressure : 1.8507061966E+02 (GPa) Maximum stress : 2.2030486877E+02 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 2.222 (sec) +Time for stress calculation : 0.145 (sec) +MD step time : 2.449 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5870604948E+01 2.683E-03 0.205 -2 -1.5871401623E+01 5.169E-04 0.195 -3 -1.5871402071E+01 3.196E-04 0.197 -4 -1.5871401953E+01 2.685E-05 0.225 -5 -1.5871401957E+01 8.247E-06 0.200 -6 -1.5871401943E+01 2.688E-06 0.188 -7 -1.5871401948E+01 7.639E-07 0.185 +1 -1.5870604948E+01 2.683E-03 0.218 +2 -1.5871401623E+01 5.169E-04 0.209 +3 -1.5871402071E+01 3.196E-04 0.201 +4 -1.5871401953E+01 2.685E-05 0.141 +5 -1.5871401957E+01 8.247E-06 0.199 +6 -1.5871401943E+01 2.688E-06 0.199 +7 -1.5871401948E+01 7.639E-07 0.195 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -224,22 +225,22 @@ Self and correction energy : -2.6507727757E+02 (Ha) Fermi level : 5.4928035489E-01 (Ha) RMS force : 1.4751641573E-01 (Ha/Bohr) Maximum force : 2.1642849704E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) +Time for force calculation : 0.087 (sec) Pressure : 1.8641020810E+02 (GPa) Maximum stress : 2.1760060872E+02 (GPa) Time for stress calculation : 0.144 (sec) -MD step time : 1.694 (sec) +MD step time : 4.776 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5869440268E+01 2.703E-03 0.205 -2 -1.5870250101E+01 5.583E-04 0.194 -3 -1.5870250517E+01 3.406E-04 0.199 -4 -1.5870250388E+01 2.847E-05 0.207 -5 -1.5870250390E+01 8.756E-06 0.193 -6 -1.5870250396E+01 3.451E-06 0.191 -7 -1.5870250396E+01 6.054E-07 0.184 +1 -1.5869440268E+01 2.703E-03 0.236 +2 -1.5870250101E+01 5.583E-04 0.204 +3 -1.5870250517E+01 3.406E-04 0.214 +4 -1.5870250388E+01 2.847E-05 0.141 +5 -1.5870250390E+01 8.756E-06 0.203 +6 -1.5870250396E+01 3.451E-06 0.197 +7 -1.5870250396E+01 6.054E-07 0.198 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -253,22 +254,22 @@ Self and correction energy : -2.6507729126E+02 (Ha) Fermi level : 5.4890989110E-01 (Ha) RMS force : 1.5156033064E-01 (Ha/Bohr) Maximum force : 2.0407168541E-01 (Ha/Bohr) -Time for force calculation : 0.089 (sec) +Time for force calculation : 0.090 (sec) Pressure : 1.8868512378E+02 (GPa) Maximum stress : 2.1471339261E+02 (GPa) -Time for stress calculation : 0.145 (sec) -MD step time : 1.673 (sec) +Time for stress calculation : 0.143 (sec) +MD step time : 3.307 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5867697874E+01 2.691E-03 0.206 -2 -1.5868518876E+01 5.465E-04 0.194 -3 -1.5868519307E+01 3.318E-04 0.197 -4 -1.5868519186E+01 2.799E-05 0.193 -5 -1.5868519186E+01 8.209E-06 0.189 -6 -1.5868519183E+01 2.974E-06 0.191 -7 -1.5868519183E+01 6.985E-07 0.193 +1 -1.5867697874E+01 2.691E-03 0.220 +2 -1.5868518876E+01 5.465E-04 0.305 +3 -1.5868519307E+01 3.318E-04 0.214 +4 -1.5868519186E+01 2.799E-05 0.208 +5 -1.5868519186E+01 8.209E-06 0.205 +6 -1.5868519183E+01 2.974E-06 0.203 +7 -1.5868519183E+01 6.985E-07 0.196 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -282,22 +283,22 @@ Self and correction energy : -2.6507728058E+02 (Ha) Fermi level : 5.4826474523E-01 (Ha) RMS force : 1.5709466081E-01 (Ha/Bohr) Maximum force : 2.0410345350E-01 (Ha/Bohr) -Time for force calculation : 0.089 (sec) +Time for force calculation : 0.088 (sec) Pressure : 1.9190544626E+02 (GPa) Maximum stress : 2.1175335014E+02 (GPa) Time for stress calculation : 0.143 (sec) -MD step time : 1.664 (sec) +MD step time : 1.871 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5865362031E+01 2.708E-03 0.223 -2 -1.5866203099E+01 5.237E-04 0.195 -3 -1.5866203565E+01 3.223E-04 0.198 -4 -1.5866203454E+01 2.826E-05 0.194 -5 -1.5866203450E+01 8.271E-06 0.194 -6 -1.5866203447E+01 2.913E-06 0.189 -7 -1.5866203445E+01 7.638E-07 0.186 +1 -1.5865362031E+01 2.708E-03 0.221 +2 -1.5866203099E+01 5.237E-04 0.207 +3 -1.5866203565E+01 3.223E-04 0.210 +4 -1.5866203454E+01 2.826E-05 0.207 +5 -1.5866203450E+01 8.271E-06 0.203 +6 -1.5866203447E+01 2.913E-06 0.197 +7 -1.5866203445E+01 7.638E-07 0.197 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -311,22 +312,22 @@ Self and correction energy : -2.6507723457E+02 (Ha) Fermi level : 5.4734603993E-01 (Ha) RMS force : 1.6399312222E-01 (Ha/Bohr) Maximum force : 2.3039799276E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) +Time for force calculation : 0.088 (sec) Pressure : 1.9606056144E+02 (GPa) Maximum stress : 2.0885309612E+02 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 1.681 (sec) +Time for stress calculation : 0.143 (sec) +MD step time : 1.877 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5862464711E+01 2.729E-03 0.207 -2 -1.5863323206E+01 6.064E-04 0.195 -3 -1.5863323585E+01 3.617E-04 0.198 -4 -1.5863323445E+01 2.883E-05 0.195 -5 -1.5863323443E+01 8.424E-06 0.189 -6 -1.5863323450E+01 3.452E-06 0.193 -7 -1.5863323438E+01 6.596E-07 0.217 +1 -1.5862464711E+01 2.729E-03 0.224 +2 -1.5863323206E+01 6.064E-04 0.208 +3 -1.5863323585E+01 3.617E-04 0.209 +4 -1.5863323445E+01 2.883E-05 0.205 +5 -1.5863323443E+01 8.424E-06 0.201 +6 -1.5863323450E+01 3.452E-06 0.198 +7 -1.5863323438E+01 6.596E-07 0.197 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -340,22 +341,22 @@ Self and correction energy : -2.6507715970E+02 (Ha) Fermi level : 5.4615901007E-01 (Ha) RMS force : 1.7223375567E-01 (Ha/Bohr) Maximum force : 2.6039173397E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Time for force calculation : 0.088 (sec) Pressure : 2.0109986973E+02 (GPa) Maximum stress : 2.0646331900E+02 (GPa) Time for stress calculation : 0.144 (sec) -MD step time : 1.695 (sec) +MD step time : 1.762 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5859031094E+01 2.719E-03 0.210 -2 -1.5859913144E+01 5.255E-04 0.192 -3 -1.5859913626E+01 3.236E-04 0.201 -4 -1.5859913520E+01 2.889E-05 0.195 -5 -1.5859913504E+01 8.191E-06 0.193 -6 -1.5859913497E+01 2.475E-06 0.189 -7 -1.5859913504E+01 8.939E-07 0.188 +1 -1.5859031094E+01 2.719E-03 0.237 +2 -1.5859913144E+01 5.255E-04 0.206 +3 -1.5859913626E+01 3.236E-04 0.210 +4 -1.5859913520E+01 2.889E-05 0.208 +5 -1.5859913504E+01 8.191E-06 0.203 +6 -1.5859913497E+01 2.475E-06 0.197 +7 -1.5859913504E+01 8.939E-07 0.194 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -369,22 +370,22 @@ Self and correction energy : -2.6507705843E+02 (Ha) Fermi level : 5.4471356792E-01 (Ha) RMS force : 1.8265126608E-01 (Ha/Bohr) Maximum force : 2.9234108206E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Time for force calculation : 0.087 (sec) Pressure : 2.0694692348E+02 (GPa) Maximum stress : 2.1771776845E+02 (GPa) Time for stress calculation : 0.144 (sec) -MD step time : 1.669 (sec) +MD step time : 1.812 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5855148190E+01 2.732E-03 0.208 -2 -1.5856046502E+01 5.677E-04 0.193 -3 -1.5856046950E+01 3.457E-04 0.202 -4 -1.5856046830E+01 2.881E-05 0.215 -5 -1.5856046823E+01 7.811E-06 0.196 -6 -1.5856046811E+01 2.404E-06 0.187 -7 -1.5856046818E+01 8.493E-07 0.186 +1 -1.5855148190E+01 2.732E-03 0.224 +2 -1.5856046502E+01 5.677E-04 0.208 +3 -1.5856046950E+01 3.457E-04 0.210 +4 -1.5856046830E+01 2.881E-05 0.204 +5 -1.5856046823E+01 7.811E-06 0.203 +6 -1.5856046811E+01 2.404E-06 0.225 +7 -1.5856046818E+01 8.493E-07 0.197 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -398,15 +399,15 @@ Self and correction energy : -2.6507694870E+02 (Ha) Fermi level : 5.4302508547E-01 (Ha) RMS force : 1.9623735005E-01 (Ha/Bohr) Maximum force : 3.2449559199E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Time for force calculation : 0.089 (sec) Pressure : 2.1346898180E+02 (GPa) Maximum stress : 2.3040365231E+02 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 1.688 (sec) +Time for stress calculation : 0.161 (sec) +MD step time : 2.423 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 19.081 sec +Total walltime : 25.742 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/LiF_NVKG/standard/LiF_NVKG.refaimd b/tests/LiF_NVKG/standard/LiF_NVKG.refaimd index 4f5307e8..1c81c0ec 100644 --- a/tests/LiF_NVKG/standard/LiF_NVKG.refaimd +++ b/tests/LiF_NVKG/standard/LiF_NVKG.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 1.17 +:MDTM: 1.18 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5821698749E+01 @@ -78,7 +79,8 @@ Li - Li: 4.5140093926E+00 F - F: 3.8052092116E+00 Li - F: 2.6937627560E+00 :MDSTEP: 2 -:MDTM: 0.97 +:MDTM: 1.19 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5822163584E+01 @@ -130,7 +132,8 @@ Li - Li: 4.5222490292E+00 F - F: 3.8213234496E+00 Li - F: 2.7379441669E+00 :MDSTEP: 3 -:MDTM: 0.97 +:MDTM: 0.98 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5822110706E+01 @@ -182,7 +185,8 @@ Li - Li: 4.4811076398E+00 F - F: 3.8390574340E+00 Li - F: 2.7854285784E+00 :MDSTEP: 4 -:MDTM: 0.79 +:MDTM: 0.80 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5821523470E+01 @@ -234,7 +238,8 @@ Li - Li: 4.4405204139E+00 F - F: 3.8583613945E+00 Li - F: 2.8021447103E+00 :MDSTEP: 5 -:MDTM: 0.82 +:MDTM: 0.80 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5820369686E+01 @@ -287,6 +292,7 @@ F - F: 3.8792033552E+00 Li - F: 2.7346204681E+00 :MDSTEP: 6 :MDTM: 0.83 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5818631740E+01 @@ -338,7 +344,8 @@ Li - Li: 4.3609755018E+00 F - F: 3.9015691354E+00 Li - F: 2.6706449013E+00 :MDSTEP: 7 -:MDTM: 0.81 +:MDTM: 0.79 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5816319367E+01 @@ -390,7 +397,8 @@ Li - Li: 4.0336414671E+00 F - F: 3.9254608558E+00 Li - F: 2.6106363911E+00 :MDSTEP: 8 -:MDTM: 0.78 +:MDTM: 0.79 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5813443832E+01 @@ -442,7 +450,8 @@ Li - Li: 4.0450629250E+00 F - F: 3.9508933232E+00 Li - F: 2.5550565107E+00 :MDSTEP: 9 -:MDTM: 0.79 +:MDTM: 0.80 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5810037257E+01 @@ -494,7 +503,8 @@ Li - Li: 4.0604110004E+00 F - F: 3.9778880919E+00 Li - F: 2.5044182096E+00 :MDSTEP: 10 -:MDTM: 0.79 +:MDTM: 0.80 +:TWIST: 0 :TEL: 12000 :TIO: 12000 :TEN: -1.5806172936E+01 diff --git a/tests/LiF_NVKG/standard/LiF_NVKG.refout b/tests/LiF_NVKG/standard/LiF_NVKG.refout index af30ee1b..05fbf1ce 100644 --- a/tests/LiF_NVKG/standard/LiF_NVKG.refout +++ b/tests/LiF_NVKG/standard/LiF_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:55:29 2023 * +* Start time: Mon Jun 24 19:44:43 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -106,17 +106,18 @@ Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 147.91 MB Estimated memory per processor : 3.08 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5874375762E+01 4.496E-02 0.290 -2 -1.5871872667E+01 1.906E-02 0.085 +1 -1.5874375762E+01 4.496E-02 0.289 +2 -1.5871872667E+01 1.906E-02 0.084 3 -1.5871614649E+01 5.403E-03 0.085 4 -1.5871576304E+01 9.979E-04 0.083 -5 -1.5871576074E+01 1.829E-04 0.083 -6 -1.5871576028E+01 5.117E-05 0.081 -7 -1.5871576042E+01 7.793E-06 0.080 +5 -1.5871576074E+01 1.829E-04 0.080 +6 -1.5871576028E+01 5.117E-05 0.080 +7 -1.5871576042E+01 7.793E-06 0.078 8 -1.5871576031E+01 8.211E-07 0.078 Total number of SCF: 8 ==================================================================== @@ -131,24 +132,24 @@ Self and correction energy : -2.6507649990E+02 (Ha) Fermi level : 5.4882019484E-01 (Ha) RMS force : 1.4564572338E-01 (Ha/Bohr) Maximum force : 2.4766030524E-01 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.072 (sec) Pressure : 1.8509095996E+02 (GPa) Maximum stress : 2.2479101276E+02 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 1.175 (sec) +Time for stress calculation : 0.118 (sec) +MD step time : 1.178 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5879052688E+01 6.582E-02 0.091 -2 -1.5872095961E+01 1.013E-02 0.085 -3 -1.5872043984E+01 2.007E-03 0.084 -4 -1.5872041713E+01 9.667E-04 0.083 -5 -1.5872040865E+01 2.059E-04 0.083 +1 -1.5879052688E+01 6.582E-02 0.095 +2 -1.5872095961E+01 1.013E-02 0.090 +3 -1.5872043984E+01 2.007E-03 0.088 +4 -1.5872041713E+01 9.667E-04 0.082 +5 -1.5872040865E+01 2.059E-04 0.082 6 -1.5872040860E+01 1.493E-05 0.080 -7 -1.5872040869E+01 3.169E-06 0.079 -8 -1.5872040852E+01 1.582E-06 0.078 -9 -1.5872040866E+01 2.823E-07 0.077 +7 -1.5872040869E+01 3.169E-06 0.078 +8 -1.5872040852E+01 1.582E-06 0.077 +9 -1.5872040866E+01 2.823E-07 0.076 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -162,19 +163,19 @@ Self and correction energy : -2.6507657729E+02 (Ha) Fermi level : 5.4921803128E-01 (Ha) RMS force : 1.4453587957E-01 (Ha/Bohr) Maximum force : 2.3829120029E-01 (Ha/Bohr) -Time for force calculation : 0.074 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.8464786276E+02 (GPa) Maximum stress : 2.2273838030E+02 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 0.972 (sec) +Time for stress calculation : 0.118 (sec) +MD step time : 1.195 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -1.5879038915E+01 6.583E-02 0.090 -2 -1.5872045938E+01 1.025E-02 0.084 -3 -1.5871992132E+01 2.197E-03 0.085 -4 -1.5871989036E+01 1.053E-03 0.085 +2 -1.5872045938E+01 1.025E-02 0.083 +3 -1.5871992132E+01 2.197E-03 0.083 +4 -1.5871989036E+01 1.053E-03 0.083 5 -1.5871987995E+01 1.954E-04 0.082 6 -1.5871987993E+01 1.530E-05 0.080 7 -1.5871988002E+01 3.868E-06 0.078 @@ -193,20 +194,20 @@ Self and correction energy : -2.6507668959E+02 (Ha) Fermi level : 5.4937863930E-01 (Ha) RMS force : 1.4513708199E-01 (Ha/Bohr) Maximum force : 2.2786718233E-01 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.8508002693E+02 (GPa) Maximum stress : 2.2031471111E+02 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 0.972 (sec) +Time for stress calculation : 0.118 (sec) +MD step time : 0.983 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5871036175E+01 2.653E-03 0.082 -2 -1.5871400548E+01 2.892E-04 0.082 -3 -1.5871400793E+01 1.997E-04 0.082 -4 -1.5871400752E+01 8.973E-06 0.080 -5 -1.5871400744E+01 4.023E-06 0.079 +1 -1.5871036175E+01 2.653E-03 0.084 +2 -1.5871400548E+01 2.892E-04 0.081 +3 -1.5871400793E+01 1.997E-04 0.081 +4 -1.5871400752E+01 8.973E-06 0.081 +5 -1.5871400744E+01 4.023E-06 0.078 6 -1.5871400767E+01 1.442E-06 0.078 7 -1.5871400752E+01 1.422E-07 0.077 Total number of SCF: 7 @@ -222,22 +223,22 @@ Self and correction energy : -2.6507677674E+02 (Ha) Fermi level : 5.4928026559E-01 (Ha) RMS force : 1.4751637338E-01 (Ha/Bohr) Maximum force : 2.1641408164E-01 (Ha/Bohr) -Time for force calculation : 0.074 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.8641564236E+02 (GPa) Maximum stress : 2.1760848035E+02 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 0.790 (sec) +Time for stress calculation : 0.117 (sec) +MD step time : 0.799 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5869870690E+01 2.703E-03 0.084 +1 -1.5869870690E+01 2.703E-03 0.083 2 -1.5870246725E+01 2.827E-04 0.081 -3 -1.5870247005E+01 1.892E-04 0.082 -4 -1.5870246966E+01 8.550E-06 0.081 -5 -1.5870246975E+01 3.046E-06 0.079 -6 -1.5870246986E+01 1.503E-06 0.078 -7 -1.5870246968E+01 1.561E-07 0.108 +3 -1.5870247005E+01 1.892E-04 0.083 +4 -1.5870246966E+01 8.550E-06 0.080 +5 -1.5870246975E+01 3.046E-06 0.078 +6 -1.5870246986E+01 1.503E-06 0.077 +7 -1.5870246968E+01 1.561E-07 0.077 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -251,22 +252,22 @@ Self and correction energy : -2.6507684435E+02 (Ha) Fermi level : 5.4891105848E-01 (Ha) RMS force : 1.5156181857E-01 (Ha/Bohr) Maximum force : 2.0406417244E-01 (Ha/Bohr) -Time for force calculation : 0.074 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.8869307794E+02 (GPa) Maximum stress : 2.1472294599E+02 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 0.822 (sec) +Time for stress calculation : 0.116 (sec) +MD step time : 0.801 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5868129204E+01 2.697E-03 0.084 -2 -1.5868508806E+01 2.747E-04 0.104 -3 -1.5868509072E+01 1.859E-04 0.083 -4 -1.5868509040E+01 1.137E-05 0.082 -5 -1.5868509022E+01 4.441E-06 0.081 -6 -1.5868509050E+01 1.873E-06 0.088 -7 -1.5868509022E+01 1.677E-07 0.078 +1 -1.5868129204E+01 2.697E-03 0.083 +2 -1.5868508806E+01 2.747E-04 0.081 +3 -1.5868509072E+01 1.859E-04 0.081 +4 -1.5868509040E+01 1.137E-05 0.081 +5 -1.5868509022E+01 4.441E-06 0.079 +6 -1.5868509050E+01 1.873E-06 0.078 +7 -1.5868509022E+01 1.677E-07 0.076 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -280,21 +281,21 @@ Self and correction energy : -2.6507683916E+02 (Ha) Fermi level : 5.4826694630E-01 (Ha) RMS force : 1.5710988869E-01 (Ha/Bohr) Maximum force : 2.0410594271E-01 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.084 (sec) Pressure : 1.9192216273E+02 (GPa) Maximum stress : 2.1177204934E+02 (GPa) -Time for stress calculation : 0.118 (sec) -MD step time : 0.830 (sec) +Time for stress calculation : 0.135 (sec) +MD step time : 0.832 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -1.5865811857E+01 2.679E-03 0.083 -2 -1.5866196417E+01 2.752E-04 0.081 -3 -1.5866196689E+01 1.882E-04 0.082 -4 -1.5866196663E+01 1.035E-05 0.081 -5 -1.5866196646E+01 4.220E-06 0.101 -6 -1.5866196673E+01 1.840E-06 0.078 +2 -1.5866196417E+01 2.752E-04 0.080 +3 -1.5866196689E+01 1.882E-04 0.081 +4 -1.5866196663E+01 1.035E-05 0.080 +5 -1.5866196646E+01 4.220E-06 0.078 +6 -1.5866196673E+01 1.840E-06 0.077 7 -1.5866196649E+01 1.764E-07 0.077 Total number of SCF: 7 ==================================================================== @@ -309,20 +310,20 @@ Self and correction energy : -2.6507679479E+02 (Ha) Fermi level : 5.4734894312E-01 (Ha) RMS force : 1.6399799051E-01 (Ha/Bohr) Maximum force : 2.3039021288E-01 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.070 (sec) Pressure : 1.9607284837E+02 (GPa) Maximum stress : 2.0887151159E+02 (GPa) -Time for stress calculation : 0.117 (sec) -MD step time : 0.810 (sec) +Time for stress calculation : 0.115 (sec) +MD step time : 0.795 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5862928379E+01 2.666E-03 0.083 +1 -1.5862928379E+01 2.666E-03 0.082 2 -1.5863320866E+01 2.671E-04 0.081 3 -1.5863321157E+01 1.779E-04 0.080 4 -1.5863321116E+01 9.209E-06 0.080 -5 -1.5863321117E+01 3.062E-06 0.079 +5 -1.5863321117E+01 3.062E-06 0.078 6 -1.5863321126E+01 1.497E-06 0.077 7 -1.5863321114E+01 2.299E-07 0.076 Total number of SCF: 7 @@ -338,22 +339,22 @@ Self and correction energy : -2.6507671574E+02 (Ha) Fermi level : 5.4616099204E-01 (Ha) RMS force : 1.7223833173E-01 (Ha/Bohr) Maximum force : 2.6039750484E-01 (Ha/Bohr) -Time for force calculation : 0.074 (sec) +Time for force calculation : 0.070 (sec) Pressure : 2.0111048543E+02 (GPa) Maximum stress : 2.0647388466E+02 (GPa) -Time for stress calculation : 0.117 (sec) -MD step time : 0.785 (sec) +Time for stress calculation : 0.115 (sec) +MD step time : 0.792 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -1.5859510177E+01 2.693E-03 0.083 2 -1.5859914326E+01 3.026E-04 0.081 -3 -1.5859914599E+01 2.050E-04 0.082 +3 -1.5859914599E+01 2.050E-04 0.081 4 -1.5859914555E+01 1.215E-05 0.080 -5 -1.5859914545E+01 4.320E-06 0.079 -6 -1.5859914574E+01 2.304E-06 0.078 -7 -1.5859914539E+01 2.676E-07 0.077 +5 -1.5859914545E+01 4.320E-06 0.078 +6 -1.5859914574E+01 2.304E-06 0.077 +7 -1.5859914539E+01 2.676E-07 0.076 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -367,22 +368,22 @@ Self and correction energy : -2.6507658638E+02 (Ha) Fermi level : 5.4471513329E-01 (Ha) RMS force : 1.8265557614E-01 (Ha/Bohr) Maximum force : 2.9233393763E-01 (Ha/Bohr) -Time for force calculation : 0.074 (sec) +Time for force calculation : 0.071 (sec) Pressure : 2.0695181872E+02 (GPa) Maximum stress : 2.1772556507E+02 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 0.791 (sec) +Time for stress calculation : 0.118 (sec) +MD step time : 0.798 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5855637779E+01 2.708E-03 0.083 -2 -1.5856049936E+01 2.477E-04 0.081 +1 -1.5855637779E+01 2.708E-03 0.082 +2 -1.5856049936E+01 2.477E-04 0.080 3 -1.5856050251E+01 1.648E-04 0.081 -4 -1.5856050225E+01 9.013E-06 0.081 +4 -1.5856050225E+01 9.013E-06 0.080 5 -1.5856050209E+01 2.892E-06 0.078 -6 -1.5856050231E+01 1.384E-06 0.078 -7 -1.5856050218E+01 2.461E-07 0.077 +6 -1.5856050231E+01 1.384E-06 0.077 +7 -1.5856050218E+01 2.461E-07 0.076 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -396,15 +397,15 @@ Self and correction energy : -2.6507646592E+02 (Ha) Fermi level : 5.4302661084E-01 (Ha) RMS force : 1.9622715200E-01 (Ha/Bohr) Maximum force : 3.2446840389E-01 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.072 (sec) Pressure : 2.1346443282E+02 (GPa) Maximum stress : 2.3040833326E+02 (GPa) -Time for stress calculation : 0.118 (sec) -MD step time : 0.788 (sec) +Time for stress calculation : 0.117 (sec) +MD step time : 0.797 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.819 sec +Total walltime : 9.096 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout b/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout index 18ce63d5..5819320d 100644 --- a/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout +++ b/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:50:32 2023 * +* Start time: Mon Jun 24 20:05:57 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -99,24 +99,25 @@ Pseudocharge radii of atom type 3 : 8.14 8.14 8.24 (x, y, z dir) Number of atoms of type 3 : 18 Estimated total memory usage : 9.31 GB Estimated memory per processor : 99.27 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.3873198802E+01 1.419E-01 12.300 -2 -2.3828078758E+01 6.610E-02 3.171 -3 -2.3817915393E+01 3.902E-02 3.139 -4 -2.3817185776E+01 2.312E-02 3.160 -5 -2.3816289605E+01 8.752E-03 3.108 -6 -2.3816173779E+01 4.261E-03 3.134 -7 -2.3816142822E+01 9.094E-04 3.134 -8 -2.3816141546E+01 1.477E-04 3.110 -9 -2.3816141591E+01 9.208E-05 3.109 -10 -2.3816141584E+01 3.819E-05 3.116 -11 -2.3816141572E+01 7.761E-06 3.172 -12 -2.3816141576E+01 5.341E-06 3.107 -13 -2.3816141586E+01 1.480E-06 3.093 -14 -2.3816141582E+01 8.046E-07 3.127 +1 -2.3873198802E+01 1.419E-01 12.485 +2 -2.3828078758E+01 6.610E-02 2.609 +3 -2.3817915393E+01 3.902E-02 3.177 +4 -2.3817185776E+01 2.312E-02 2.682 +5 -2.3816289605E+01 8.752E-03 2.969 +6 -2.3816173779E+01 4.261E-03 2.770 +7 -2.3816142822E+01 9.094E-04 3.191 +8 -2.3816141546E+01 1.477E-04 6.080 +9 -2.3816141591E+01 9.208E-05 3.194 +10 -2.3816141584E+01 3.819E-05 2.327 +11 -2.3816141572E+01 7.761E-06 3.150 +12 -2.3816141576E+01 5.341E-06 3.136 +13 -2.3816141586E+01 1.480E-06 3.140 +14 -2.3816141582E+01 8.046E-07 3.136 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -130,14 +131,14 @@ Self and correction energy : -1.0435345250E+03 (Ha) Fermi level : 1.5327996274E-01 (Ha) RMS force : 7.3956239797E-03 (Ha/Bohr) Maximum force : 1.1251931137E-02 (Ha/Bohr) -Time for force calculation : 0.119 (sec) +Time for force calculation : 0.116 (sec) Pressure : -1.2823718453E+01 (GPa) Maximum stress : 1.3541620556E+01 (GPa) -Time for stress calculation : 0.254 (sec) +Time for stress calculation : 0.252 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 53.792 sec +Total walltime : 61.773 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout b/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout index 06fba44b..e34c446b 100644 --- a/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout +++ b/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:36 2023 * +* Start time: Mon Jun 24 19:44:07 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -99,24 +99,25 @@ Pseudocharge radii of atom type 3 : 9.08 9.08 9.17 (x, y, z dir) Number of atoms of type 3 : 18 Estimated total memory usage : 2.28 GB Estimated memory per processor : 48.56 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.3869799419E+01 1.412E-01 3.477 -2 -2.3823507491E+01 6.586E-02 0.922 -3 -2.3813308569E+01 3.899E-02 0.914 -4 -2.3812346770E+01 2.144E-02 0.915 -5 -2.3811648009E+01 9.821E-03 0.928 -6 -2.3811478570E+01 3.632E-03 0.913 -7 -2.3811457015E+01 8.334E-04 0.920 -8 -2.3811456017E+01 1.819E-04 0.912 -9 -2.3811456021E+01 5.713E-05 0.925 -10 -2.3811456017E+01 5.719E-05 0.898 -11 -2.3811456003E+01 1.126E-05 0.877 -12 -2.3811456001E+01 6.781E-06 0.913 -13 -2.3811456002E+01 1.468E-06 0.910 -14 -2.3811456013E+01 5.722E-07 0.888 +1 -2.3869799419E+01 1.412E-01 3.749 +2 -2.3823507491E+01 6.586E-02 0.969 +3 -2.3813308569E+01 3.899E-02 0.950 +4 -2.3812346770E+01 2.144E-02 0.949 +5 -2.3811648009E+01 9.821E-03 0.970 +6 -2.3811478570E+01 3.632E-03 0.972 +7 -2.3811457015E+01 8.334E-04 0.947 +8 -2.3811456017E+01 1.819E-04 0.965 +9 -2.3811456021E+01 5.713E-05 0.983 +10 -2.3811456017E+01 5.719E-05 0.950 +11 -2.3811456003E+01 1.126E-05 0.934 +12 -2.3811456001E+01 6.781E-06 0.942 +13 -2.3811456002E+01 1.468E-06 0.927 +14 -2.3811456013E+01 5.722E-07 0.926 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -130,14 +131,14 @@ Self and correction energy : -1.0436198294E+03 (Ha) Fermi level : 1.5483917172E-01 (Ha) RMS force : 9.7933709905E-03 (Ha/Bohr) Maximum force : 1.5192572446E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) +Time for force calculation : 0.079 (sec) Pressure : -3.6749419932E+01 (GPa) Maximum stress : 3.9766608035E+01 (GPa) -Time for stress calculation : 0.174 (sec) +Time for stress calculation : 0.180 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 15.778 sec +Total walltime : 16.737 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/high_accuracy_orientation1/MgO.refout b/tests/MgO/high_accuracy_orientation1/MgO.refout index 7e9cf9f9..a64ff4d8 100644 --- a/tests/MgO/high_accuracy_orientation1/MgO.refout +++ b/tests/MgO/high_accuracy_orientation1/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:02:13 2023 * +* Start time: Mon Jun 24 19:59:48 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,23 +91,24 @@ Pseudocharge radii of atom type 2 : 7.41 7.41 7.37 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 600.93 MB Estimated memory per processor : 6.26 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6193983339E+01 1.735E-01 1.294 -2 -3.6273504975E+01 9.844E-02 0.469 -3 -3.6282263496E+01 4.365E-02 0.437 -4 -3.6283662231E+01 1.712E-02 0.404 +1 -3.6193983339E+01 1.735E-01 1.356 +2 -3.6273504975E+01 9.844E-02 0.452 +3 -3.6282263496E+01 4.365E-02 0.434 +4 -3.6283662231E+01 1.712E-02 0.427 5 -3.6283915113E+01 3.762E-03 0.414 -6 -3.6283936821E+01 1.158E-03 0.383 -7 -3.6283937278E+01 5.209E-04 0.361 -8 -3.6283937432E+01 1.784E-04 0.355 -9 -3.6283937425E+01 5.352E-05 0.336 -10 -3.6283937465E+01 1.595E-05 0.342 -11 -3.6283937406E+01 3.766E-06 0.326 -12 -3.6283937455E+01 1.053E-06 0.298 -13 -3.6283937456E+01 4.311E-07 0.309 +6 -3.6283936821E+01 1.158E-03 0.407 +7 -3.6283937278E+01 5.209E-04 0.377 +8 -3.6283937432E+01 1.784E-04 0.402 +9 -3.6283937425E+01 5.352E-05 0.369 +10 -3.6283937465E+01 1.595E-05 0.354 +11 -3.6283937406E+01 3.766E-06 0.337 +12 -3.6283937455E+01 1.053E-06 0.307 +13 -3.6283937456E+01 4.311E-07 0.301 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -121,14 +122,14 @@ Self and correction energy : -2.4991596570E+02 (Ha) Fermi level : 1.4966939803E-01 (Ha) RMS force : 2.0600273864E-02 (Ha/Bohr) Maximum force : 2.4043463985E-02 (Ha/Bohr) -Time for force calculation : 0.059 (sec) +Time for force calculation : 0.058 (sec) Pressure : 8.1094475784E+00 (GPa) Maximum stress : 1.1315659825E+01 (GPa) -Time for stress calculation : 0.104 (sec) +Time for stress calculation : 0.105 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.697 sec +Total walltime : 7.032 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/high_accuracy_orientation2/MgO.refout b/tests/MgO/high_accuracy_orientation2/MgO.refout index b96b6565..a67ad744 100644 --- a/tests/MgO/high_accuracy_orientation2/MgO.refout +++ b/tests/MgO/high_accuracy_orientation2/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:02:21 2023 * +* Start time: Mon Jun 24 19:59:57 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,22 +91,23 @@ Pseudocharge radii of atom type 2 : 7.41 7.37 7.41 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 600.93 MB Estimated memory per processor : 6.26 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6196893224E+01 1.758E-01 1.234 -2 -3.6274443032E+01 9.788E-02 0.416 -3 -3.6282726982E+01 4.473E-02 0.418 -4 -3.6283836635E+01 1.521E-02 0.451 -5 -3.6283917381E+01 3.527E-03 0.386 -6 -3.6283936789E+01 1.112E-03 0.370 -7 -3.6283937235E+01 4.339E-04 0.370 -8 -3.6283937403E+01 7.606E-05 0.390 -9 -3.6283937451E+01 3.188E-05 0.359 -10 -3.6283937482E+01 1.103E-05 0.326 -11 -3.6283937447E+01 3.252E-06 0.307 -12 -3.6283937452E+01 7.949E-07 0.313 +1 -3.6196893224E+01 1.758E-01 1.311 +2 -3.6274443032E+01 9.788E-02 0.446 +3 -3.6282726982E+01 4.473E-02 0.429 +4 -3.6283836635E+01 1.521E-02 0.423 +5 -3.6283917381E+01 3.527E-03 0.405 +6 -3.6283936789E+01 1.112E-03 0.382 +7 -3.6283937235E+01 4.339E-04 0.401 +8 -3.6283937403E+01 7.606E-05 0.361 +9 -3.6283937451E+01 3.188E-05 0.401 +10 -3.6283937482E+01 1.103E-05 0.346 +11 -3.6283937447E+01 3.252E-06 0.317 +12 -3.6283937452E+01 7.949E-07 0.330 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -120,14 +121,14 @@ Self and correction energy : -2.4991596570E+02 (Ha) Fermi level : 1.4966946354E-01 (Ha) RMS force : 2.0599511441E-02 (Ha/Bohr) Maximum force : 2.4042216581E-02 (Ha/Bohr) -Time for force calculation : 0.060 (sec) +Time for force calculation : 0.058 (sec) Pressure : 8.1096663717E+00 (GPa) Maximum stress : 1.1316025797E+01 (GPa) -Time for stress calculation : 0.105 (sec) +Time for stress calculation : 0.106 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.500 sec +Total walltime : 6.823 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/high_accuracy_orientation3/MgO.refout b/tests/MgO/high_accuracy_orientation3/MgO.refout index 113190bd..f54a7580 100644 --- a/tests/MgO/high_accuracy_orientation3/MgO.refout +++ b/tests/MgO/high_accuracy_orientation3/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:02:29 2023 * +* Start time: Mon Jun 24 20:00:05 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,23 +91,24 @@ Pseudocharge radii of atom type 2 : 7.37 7.41 7.41 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 600.93 MB Estimated memory per processor : 6.26 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6174563259E+01 1.809E-01 1.216 -2 -3.6274110595E+01 9.665E-02 0.400 -3 -3.6282867641E+01 4.707E-02 0.436 -4 -3.6283843831E+01 1.170E-02 0.432 -5 -3.6283916727E+01 3.935E-03 0.388 -6 -3.6283936911E+01 1.171E-03 0.381 -7 -3.6283937088E+01 5.892E-04 0.354 -8 -3.6283937431E+01 8.840E-05 0.356 -9 -3.6283937472E+01 3.977E-05 0.381 -10 -3.6283937476E+01 1.528E-05 0.328 -11 -3.6283937421E+01 3.728E-06 0.314 -12 -3.6283937453E+01 1.254E-06 0.306 -13 -3.6283937463E+01 4.091E-07 0.288 +1 -3.6174563259E+01 1.809E-01 1.290 +2 -3.6274110595E+01 9.665E-02 0.434 +3 -3.6282867641E+01 4.707E-02 0.413 +4 -3.6283843831E+01 1.170E-02 0.424 +5 -3.6283916727E+01 3.935E-03 0.400 +6 -3.6283936911E+01 1.171E-03 0.391 +7 -3.6283937088E+01 5.892E-04 0.355 +8 -3.6283937431E+01 8.840E-05 0.360 +9 -3.6283937472E+01 3.977E-05 0.348 +10 -3.6283937476E+01 1.528E-05 0.340 +11 -3.6283937421E+01 3.728E-06 0.329 +12 -3.6283937453E+01 1.254E-06 0.316 +13 -3.6283937463E+01 4.091E-07 0.300 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -121,14 +122,14 @@ Self and correction energy : -2.4991596570E+02 (Ha) Fermi level : 1.4966924977E-01 (Ha) RMS force : 2.0600677225E-02 (Ha/Bohr) Maximum force : 2.4045607613E-02 (Ha/Bohr) -Time for force calculation : 0.059 (sec) +Time for force calculation : 0.058 (sec) Pressure : 8.1097203236E+00 (GPa) Maximum stress : 1.1316007723E+01 (GPa) -Time for stress calculation : 0.106 (sec) +Time for stress calculation : 0.107 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.671 sec +Total walltime : 7.032 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/standard_orientation1/MgO.refout b/tests/MgO/standard_orientation1/MgO.refout index 2d4c9fce..49def179 100644 --- a/tests/MgO/standard_orientation1/MgO.refout +++ b/tests/MgO/standard_orientation1/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:08 2023 * +* Start time: Mon Jun 24 19:42:22 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,21 +91,22 @@ Pseudocharge radii of atom type 2 : 7.91 7.91 7.88 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 75.93 MB Estimated memory per processor : 1.58 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6213201448E+01 1.472E-01 0.263 +1 -3.6213201448E+01 1.472E-01 0.226 2 -3.6278679243E+01 6.043E-02 0.077 3 -3.6283673467E+01 2.718E-02 0.074 4 -3.6284064405E+01 4.697E-03 0.072 -5 -3.6284095330E+01 2.438E-03 0.069 -6 -3.6284107005E+01 2.943E-04 0.066 +5 -3.6284095330E+01 2.438E-03 0.076 +6 -3.6284107005E+01 2.943E-04 0.064 7 -3.6284107073E+01 1.720E-04 0.062 8 -3.6284107119E+01 3.566E-05 0.059 9 -3.6284107102E+01 1.182E-05 0.060 10 -3.6284107095E+01 4.525E-06 0.056 -11 -3.6284107112E+01 4.838E-07 0.052 +11 -3.6284107112E+01 4.838E-07 0.051 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -119,14 +120,14 @@ Self and correction energy : -2.4991761996E+02 (Ha) Fermi level : 1.4940218839E-01 (Ha) RMS force : 2.0647294717E-02 (Ha/Bohr) Maximum force : 2.4111414274E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.031 (sec) Pressure : 9.1229094873E+00 (GPa) Maximum stress : 1.3480563539E+01 (GPa) Time for stress calculation : 0.061 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.190 sec +Total walltime : 1.220 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/standard_orientation2/MgO.refout b/tests/MgO/standard_orientation2/MgO.refout index f6c12308..8ae24d7c 100644 --- a/tests/MgO/standard_orientation2/MgO.refout +++ b/tests/MgO/standard_orientation2/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:13 2023 * +* Start time: Mon Jun 24 19:42:27 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,22 +91,23 @@ Pseudocharge radii of atom type 2 : 7.91 7.88 7.91 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 75.93 MB Estimated memory per processor : 1.58 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6213603357E+01 1.467E-01 0.250 +1 -3.6213603357E+01 1.467E-01 0.234 2 -3.6278505716E+01 6.069E-02 0.078 -3 -3.6283660823E+01 2.712E-02 0.076 -4 -3.6284064120E+01 5.333E-03 0.075 -5 -3.6284094296E+01 2.523E-03 0.072 -6 -3.6284106999E+01 3.444E-04 0.066 +3 -3.6283660823E+01 2.712E-02 0.075 +4 -3.6284064120E+01 5.333E-03 0.074 +5 -3.6284094296E+01 2.523E-03 0.071 +6 -3.6284106999E+01 3.444E-04 0.065 7 -3.6284107076E+01 1.806E-04 0.062 -8 -3.6284107111E+01 4.010E-05 0.064 +8 -3.6284107111E+01 4.010E-05 0.063 9 -3.6284107113E+01 1.151E-05 0.061 10 -3.6284107130E+01 5.364E-06 0.057 11 -3.6284107095E+01 1.249E-06 0.056 -12 -3.6284107115E+01 7.398E-07 0.051 +12 -3.6284107115E+01 7.398E-07 0.050 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -120,14 +121,14 @@ Self and correction energy : -2.4991761996E+02 (Ha) Fermi level : 1.4940228097E-01 (Ha) RMS force : 2.0644038525E-02 (Ha/Bohr) Maximum force : 2.4108696702E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.031 (sec) Pressure : 9.1231469130E+00 (GPa) Maximum stress : 1.3480573120E+01 (GPa) -Time for stress calculation : 0.062 (sec) +Time for stress calculation : 0.091 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.282 sec +Total walltime : 1.263 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/standard_orientation3/MgO.refout b/tests/MgO/standard_orientation3/MgO.refout index a7276261..042fc7d0 100644 --- a/tests/MgO/standard_orientation3/MgO.refout +++ b/tests/MgO/standard_orientation3/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:18 2023 * +* Start time: Mon Jun 24 19:42:31 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,20 +91,21 @@ Pseudocharge radii of atom type 2 : 7.88 7.91 7.91 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 75.93 MB Estimated memory per processor : 1.58 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6213244989E+01 1.470E-01 0.247 -2 -3.6278567052E+01 6.060E-02 0.073 -3 -3.6283664614E+01 2.714E-02 0.071 -4 -3.6284061427E+01 4.678E-03 0.069 -5 -3.6284095845E+01 2.407E-03 0.069 -6 -3.6284106834E+01 3.188E-04 0.065 -7 -3.6284107028E+01 1.785E-04 0.062 -8 -3.6284107131E+01 4.248E-05 0.061 -9 -3.6284107139E+01 9.709E-06 0.059 -10 -3.6284107134E+01 4.415E-06 0.053 +1 -3.6213244989E+01 1.470E-01 0.219 +2 -3.6278567052E+01 6.060E-02 0.082 +3 -3.6283664614E+01 2.714E-02 0.070 +4 -3.6284061427E+01 4.678E-03 0.067 +5 -3.6284095845E+01 2.407E-03 0.065 +6 -3.6284106834E+01 3.188E-04 0.064 +7 -3.6284107028E+01 1.785E-04 0.061 +8 -3.6284107131E+01 4.248E-05 0.060 +9 -3.6284107139E+01 9.709E-06 0.058 +10 -3.6284107134E+01 4.415E-06 0.051 11 -3.6284107108E+01 7.029E-07 0.054 Total number of SCF: 11 ==================================================================== @@ -119,14 +120,14 @@ Self and correction energy : -2.4991761996E+02 (Ha) Fermi level : 1.4940247971E-01 (Ha) RMS force : 2.0646574872E-02 (Ha/Bohr) Maximum force : 2.4108146951E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.031 (sec) Pressure : 9.1228505472E+00 (GPa) Maximum stress : 1.3480439051E+01 (GPa) -Time for stress calculation : 0.060 (sec) +Time for stress calculation : 0.059 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.167 sec +Total walltime : 1.138 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Mg_hcp/high_accuracy/Mg_hcp.refout b/tests/Mg_hcp/high_accuracy/Mg_hcp.refout index cc458ee5..cb4f8c52 100644 --- a/tests/Mg_hcp/high_accuracy/Mg_hcp.refout +++ b/tests/Mg_hcp/high_accuracy/Mg_hcp.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:59:59 2023 * +* Start time: Mon Jun 24 20:19:43 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -90,34 +90,35 @@ Pseudocharge radii of atom type 1 : 4.74 4.74 4.72 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 3.31 GB Estimated memory per processor : 35.32 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6059839606E+01 7.652E-02 6.292 -2 -5.6019202412E+01 3.014E-02 1.635 -3 -5.6017898206E+01 6.217E-03 1.649 -4 -5.6017647150E+01 5.950E-04 1.603 -5 -5.6017643383E+01 1.066E-04 1.627 -6 -5.6017635557E+01 1.926E-05 1.615 +1 -5.6059838655E+01 7.652E-02 6.996 +2 -5.6019202413E+01 3.014E-02 1.830 +3 -5.6017898209E+01 6.217E-03 1.793 +4 -5.6017647150E+01 5.950E-04 1.793 +5 -5.6017643383E+01 1.066E-04 1.778 +6 -5.6017635558E+01 1.926E-05 1.790 Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.6017635557E+01 (Ha/atom) -Total free energy : -1.1203527111E+02 (Ha) -Band structure energy : -2.6921735093E+01 (Ha) -Exchange correlation energy : -1.4559400830E+01 (Ha) +Free energy per atom : -5.6017635558E+01 (Ha/atom) +Total free energy : -1.1203527112E+02 (Ha) +Band structure energy : -2.6921735083E+01 (Ha) +Exchange correlation energy : -1.4559400831E+01 (Ha) Self and correction energy : -2.0188625224E+02 (Ha) --Entropy*kb*T : -2.2799210019E-04 (Ha) -Fermi level : 1.7490740259E-01 (Ha) -RMS force : 6.5463626138E-05 (Ha/Bohr) -Maximum force : 6.5463626138E-05 (Ha/Bohr) -Time for force calculation : 0.027 (sec) +-Entropy*kb*T : -2.2799210089E-04 (Ha) +Fermi level : 1.7490740261E-01 (Ha) +RMS force : 6.5463800076E-05 (Ha/Bohr) +Maximum force : 6.5463800076E-05 (Ha/Bohr) +Time for force calculation : 0.030 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 15.139 sec +Total walltime : 16.772 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic b/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic index 7175c0f1..8d80df55 100644 --- a/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic +++ b/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic @@ -4,4 +4,4 @@ Fractional coordinates of Mg: 0.3333333333 0.6666666667 0.2500000000 0.6666666667 0.3333333333 0.7500000000 -Total free energy (Ha): -1.120352711149544E+02 +Total free energy (Ha): -1.120352711153887E+02 diff --git a/tests/Mg_hcp/standard/Mg_hcp.refout b/tests/Mg_hcp/standard/Mg_hcp.refout index 1375c9fe..3beeaa5e 100644 --- a/tests/Mg_hcp/standard/Mg_hcp.refout +++ b/tests/Mg_hcp/standard/Mg_hcp.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:52 2023 * +* Start time: Mon Jun 24 19:44:26 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -90,33 +90,34 @@ Pseudocharge radii of atom type 1 : 5.00 5.00 4.86 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 573.49 MB Estimated memory per processor : 11.95 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6071407586E+01 7.630E-02 1.286 -2 -5.6019775926E+01 3.000E-02 0.323 -3 -5.6017504968E+01 6.030E-03 0.324 -4 -5.6017212430E+01 5.099E-04 0.318 -5 -5.6017212869E+01 6.686E-05 0.346 +1 -5.6071406480E+01 7.630E-02 1.320 +2 -5.6019775928E+01 3.000E-02 0.347 +3 -5.6017504971E+01 6.030E-03 0.335 +4 -5.6017212430E+01 5.099E-04 0.331 +5 -5.6017212869E+01 6.686E-05 0.330 Total number of SCF: 5 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.6017212869E+01 (Ha/atom) Total free energy : -1.1203442574E+02 (Ha) -Band structure energy : -2.6919633199E+01 (Ha) -Exchange correlation energy : -1.4559802695E+01 (Ha) +Band structure energy : -2.6919633181E+01 (Ha) +Exchange correlation energy : -1.4559802696E+01 (Ha) Self and correction energy : -2.0189301787E+02 (Ha) --Entropy*kb*T : -2.2827094907E-04 (Ha) -Fermi level : 1.7494891481E-01 (Ha) -RMS force : 3.2075111255E-05 (Ha/Bohr) -Maximum force : 3.2075111255E-05 (Ha/Bohr) +-Entropy*kb*T : -2.2827095310E-04 (Ha) +Fermi level : 1.7494891482E-01 (Ha) +RMS force : 3.2075454869E-05 (Ha/Bohr) +Maximum force : 3.2075454869E-05 (Ha/Bohr) Time for force calculation : 0.007 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.708 sec +Total walltime : 2.767 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Mg_hcp/standard/Mg_hcp.refstatic b/tests/Mg_hcp/standard/Mg_hcp.refstatic index ae13c656..5dbe6d98 100644 --- a/tests/Mg_hcp/standard/Mg_hcp.refstatic +++ b/tests/Mg_hcp/standard/Mg_hcp.refstatic @@ -4,4 +4,4 @@ Fractional coordinates of Mg: 0.3333333333 0.6666666667 0.2500000000 0.6666666667 0.3333333333 0.7500000000 -Total free energy (Ha): -1.120344257374339E+02 +Total free energy (Ha): -1.120344257375691E+02 diff --git a/tests/MnAlCu2/high_accuracy/MnAlCu2.refout b/tests/MnAlCu2/high_accuracy/MnAlCu2.refout index b16b8f1f..6fadbcee 100644 --- a/tests/MnAlCu2/high_accuracy/MnAlCu2.refout +++ b/tests/MnAlCu2/high_accuracy/MnAlCu2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:00:16 2023 * +* Start time: Mon Jun 24 19:57:34 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,35 +98,36 @@ Pseudocharge radii of atom type 3 : 6.43 6.43 6.43 (x, y, z dir) Number of atoms of type 3 : 8 Estimated total memory usage : 6.34 GB Estimated memory per processor : 67.65 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.1839386356E+02 2.014E-01 16.152 -2 -1.1856808486E+02 1.712E-01 4.136 -3 -1.1831840372E+02 6.920E-02 4.086 -4 -1.1829425547E+02 6.765E-02 4.078 -5 -1.1829467073E+02 7.558E-02 4.090 -6 -1.1828716641E+02 5.511E-02 4.058 -7 -1.1828563921E+02 4.955E-02 4.061 -8 -1.1828370097E+02 3.009E-02 4.217 -9 -1.1828357453E+02 2.875E-02 4.064 -10 -1.1828278871E+02 1.455E-02 4.094 -11 -1.1828244476E+02 9.099E-03 4.195 -12 -1.1828231750E+02 7.778E-03 4.163 -13 -1.1828238693E+02 1.416E-02 4.080 -14 -1.1828227450E+02 5.105E-03 4.047 -15 -1.1828226712E+02 4.899E-03 4.048 -16 -1.1828243526E+02 1.731E-02 4.029 -17 -1.1828227107E+02 5.348E-03 4.029 -18 -1.1828229117E+02 7.844E-03 4.034 -19 -1.1828225240E+02 8.674E-04 4.026 -20 -1.1828225223E+02 4.268E-04 4.013 -21 -1.1828225214E+02 2.971E-04 4.094 -22 -1.1828225118E+02 2.960E-04 4.013 -23 -1.1828225183E+02 1.569E-04 3.999 -24 -1.1828224979E+02 1.658E-04 4.048 -25 -1.1828225031E+02 7.783E-05 3.988 +1 -1.1839386356E+02 2.014E-01 18.750 +2 -1.1856808486E+02 1.712E-01 4.789 +3 -1.1831840372E+02 6.920E-02 5.076 +4 -1.1829425547E+02 6.765E-02 4.755 +5 -1.1829467073E+02 7.558E-02 4.713 +6 -1.1828716641E+02 5.511E-02 4.735 +7 -1.1828563921E+02 4.955E-02 4.718 +8 -1.1828370097E+02 3.009E-02 4.697 +9 -1.1828357453E+02 2.875E-02 4.705 +10 -1.1828278871E+02 1.455E-02 4.695 +11 -1.1828244476E+02 9.099E-03 4.740 +12 -1.1828231750E+02 7.778E-03 4.701 +13 -1.1828238693E+02 1.416E-02 4.689 +14 -1.1828227450E+02 5.105E-03 4.689 +15 -1.1828226712E+02 4.899E-03 4.680 +16 -1.1828243526E+02 1.731E-02 4.680 +17 -1.1828227107E+02 5.348E-03 4.666 +18 -1.1828229117E+02 7.844E-03 4.669 +19 -1.1828225240E+02 8.674E-04 4.652 +20 -1.1828225223E+02 4.268E-04 4.667 +21 -1.1828225214E+02 2.971E-04 4.627 +22 -1.1828225118E+02 2.960E-04 4.638 +23 -1.1828225183E+02 1.569E-04 4.625 +24 -1.1828224979E+02 1.658E-04 4.635 +25 -1.1828225031E+02 7.783E-05 4.619 Total number of SCF: 25 ==================================================================== Energy and force calculation @@ -140,11 +141,11 @@ Self and correction energy : -2.0053738037E+03 (Ha) Fermi level : 2.1882986799E-01 (Ha) RMS force : 1.1808158115E-05 (Ha/Bohr) Maximum force : 2.2807985330E-05 (Ha/Bohr) -Time for force calculation : 0.146 (sec) +Time for force calculation : 0.145 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 114.465 sec +Total walltime : 132.297 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MnAlCu2/standard/MnAlCu2.refout b/tests/MnAlCu2/standard/MnAlCu2.refout index fbce5085..a51d51f4 100644 --- a/tests/MnAlCu2/standard/MnAlCu2.refout +++ b/tests/MnAlCu2/standard/MnAlCu2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:58 2023 * +* Start time: Mon Jun 24 19:42:12 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,33 +98,34 @@ Pseudocharge radii of atom type 3 : 6.96 6.96 6.96 (x, y, z dir) Number of atoms of type 3 : 8 Estimated total memory usage : 712.85 MB Estimated memory per processor : 14.85 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -1.1838538801E+02 2.004E-01 0.977 -2 -1.1856304731E+02 1.701E-01 0.253 +2 -1.1856304731E+02 1.701E-01 0.254 3 -1.1831897414E+02 7.040E-02 0.254 -4 -1.1830992559E+02 8.116E-02 0.271 -5 -1.1829142747E+02 6.017E-02 0.252 -6 -1.1829016559E+02 6.127E-02 0.256 +4 -1.1830992559E+02 8.116E-02 0.263 +5 -1.1829142747E+02 6.017E-02 0.250 +6 -1.1829016559E+02 6.127E-02 0.255 7 -1.1828523318E+02 2.881E-02 0.251 -8 -1.1828539547E+02 3.680E-02 0.251 +8 -1.1828539547E+02 3.680E-02 0.249 9 -1.1828422856E+02 1.933E-02 0.250 10 -1.1828390710E+02 2.530E-02 0.250 11 -1.1828356958E+02 1.917E-02 0.249 -12 -1.1828338202E+02 1.158E-02 0.249 +12 -1.1828338202E+02 1.158E-02 0.250 13 -1.1828326182E+02 4.379E-03 0.253 -14 -1.1828327750E+02 7.676E-03 0.259 -15 -1.1828339776E+02 1.594E-02 0.249 -16 -1.1828325305E+02 4.291E-03 0.249 -17 -1.1828324136E+02 1.195E-03 0.265 -18 -1.1828324137E+02 1.590E-03 0.251 +14 -1.1828327750E+02 7.676E-03 0.263 +15 -1.1828339776E+02 1.594E-02 0.248 +16 -1.1828325305E+02 4.291E-03 0.248 +17 -1.1828324136E+02 1.195E-03 0.247 +18 -1.1828324137E+02 1.590E-03 0.247 19 -1.1828324197E+02 1.843E-03 0.248 -20 -1.1828323992E+02 6.552E-04 0.247 -21 -1.1828323951E+02 4.173E-04 0.268 -22 -1.1828324004E+02 2.309E-04 0.244 -23 -1.1828323912E+02 1.459E-04 0.268 +20 -1.1828323992E+02 6.552E-04 0.246 +21 -1.1828323951E+02 4.173E-04 0.244 +22 -1.1828324004E+02 2.309E-04 0.243 +23 -1.1828323912E+02 1.459E-04 0.271 24 -1.1828323939E+02 7.287E-05 0.243 Total number of SCF: 24 ==================================================================== @@ -139,11 +140,11 @@ Self and correction energy : -2.0053677493E+03 (Ha) Fermi level : 2.1882725996E-01 (Ha) RMS force : 5.4603694416E-04 (Ha/Bohr) Maximum force : 1.0957328833E-03 (Ha/Bohr) -Time for force calculation : 0.054 (sec) +Time for force calculation : 0.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 7.014 sec +Total walltime : 7.214 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout index 24cf1840..8505ac56 100644 --- a/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout +++ b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 19:26:55 2023 * +* Start time: Mon Jun 24 20:16:31 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -96,27 +96,28 @@ Pseudocharge radii of atom type 2 : 6.20 6.20 6.20 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 268.72 MB Estimated memory per processor : 2.80 MB +WARNING: Atoms are too close to boundary for b calculation. ====================================================================================================================== Self Consistent Field (SCF#1) ====================================================================================================================== Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) -1 -1.2770183603E+02 1.9891E+00, 1.3910E+00, 1.3825E+00, -6.8761E-03 1.614E-01 1.716 -2 -1.2832569357E+02 1.5666E+00, 1.0906E+00, 1.0684E+00, -2.7603E-02 1.091E-01 0.222 -3 -1.2767155296E+02 1.4426E+00, 1.0003E+00, 9.7691E-01, -2.9301E-02 1.000E-02 0.217 -4 -1.2787426882E+02 1.2853E+00, 8.8511E-01, 8.6203E-01, -2.8959E-02 4.820E-03 0.217 -5 -1.2798696831E+02 1.1191E+00, 7.6139E-01, 7.4223E-01, -2.5897E-02 1.312E-03 0.244 -6 -1.2797870805E+02 1.0728E+00, 7.2617E-01, 7.0914E-01, -2.4763E-02 5.410E-04 0.217 -7 -1.2797853543E+02 1.0018E+00, 6.7423E-01, 6.6006E-01, -2.4922E-02 5.147E-04 0.215 -8 -1.2797778722E+02 9.9177E-01, 6.6601E-01, 6.5340E-01, -2.5069E-02 8.342E-05 0.215 -9 -1.2797602819E+02 9.7558E-01, 6.5274E-01, 6.4328E-01, -2.4463E-02 1.211E-04 0.215 -10 -1.2797564695E+02 9.7173E-01, 6.4904E-01, 6.4123E-01, -2.4235E-02 3.568E-05 0.216 -11 -1.2797560110E+02 9.6856E-01, 6.4558E-01, 6.4001E-01, -2.3851E-02 2.380E-05 0.216 -12 -1.2797561464E+02 9.6667E-01, 6.4309E-01, 6.3971E-01, -2.3454E-02 1.347E-05 0.216 -13 -1.2797563032E+02 9.6508E-01, 6.4044E-01, 6.4001E-01, -2.2930E-02 1.297E-05 0.215 -14 -1.2797555291E+02 9.6493E-01, 6.3918E-01, 6.4104E-01, -2.2528E-02 3.591E-06 0.232 -15 -1.2797552153E+02 9.6481E-01, 6.3856E-01, 6.4150E-01, -2.2331E-02 1.147E-06 0.215 -16 -1.2797552259E+02 9.6439E-01, 6.3831E-01, 6.4112E-01, -2.2349E-02 2.954E-06 0.244 -17 -1.2797550636E+02 9.6432E-01, 6.3845E-01, 6.4088E-01, -2.2413E-02 5.137E-07 0.214 +1 -1.2770183603E+02 1.9891E+00, 1.3910E+00, 1.3825E+00, -6.8761E-03 1.614E-01 6.040 +2 -1.2832569357E+02 1.5666E+00, 1.0906E+00, 1.0684E+00, -2.7603E-02 1.091E-01 0.225 +3 -1.2767155296E+02 1.4426E+00, 1.0003E+00, 9.7691E-01, -2.9301E-02 1.000E-02 0.222 +4 -1.2787426882E+02 1.2853E+00, 8.8511E-01, 8.6203E-01, -2.8959E-02 4.820E-03 0.222 +5 -1.2798696831E+02 1.1191E+00, 7.6139E-01, 7.4223E-01, -2.5897E-02 1.312E-03 0.239 +6 -1.2797870805E+02 1.0728E+00, 7.2617E-01, 7.0914E-01, -2.4763E-02 5.410E-04 0.220 +7 -1.2797853543E+02 1.0018E+00, 6.7423E-01, 6.6006E-01, -2.4922E-02 5.147E-04 0.220 +8 -1.2797778722E+02 9.9177E-01, 6.6601E-01, 6.5340E-01, -2.5069E-02 8.342E-05 0.221 +9 -1.2797602819E+02 9.7558E-01, 6.5274E-01, 6.4328E-01, -2.4463E-02 1.211E-04 0.220 +10 -1.2797564695E+02 9.7173E-01, 6.4904E-01, 6.4123E-01, -2.4235E-02 3.568E-05 0.220 +11 -1.2797560110E+02 9.6856E-01, 6.4558E-01, 6.4001E-01, -2.3851E-02 2.380E-05 0.232 +12 -1.2797561464E+02 9.6667E-01, 6.4309E-01, 6.3971E-01, -2.3454E-02 1.347E-05 0.235 +13 -1.2797563032E+02 9.6508E-01, 6.4044E-01, 6.4001E-01, -2.2930E-02 1.297E-05 0.219 +14 -1.2797555291E+02 9.6493E-01, 6.3918E-01, 6.4104E-01, -2.2528E-02 3.591E-06 0.218 +15 -1.2797552153E+02 9.6481E-01, 6.3856E-01, 6.4150E-01, -2.2331E-02 1.147E-06 0.219 +16 -1.2797552259E+02 9.6439E-01, 6.3831E-01, 6.4112E-01, -2.2349E-02 2.954E-06 0.218 +17 -1.2797550636E+02 9.6432E-01, 6.3845E-01, 6.4088E-01, -2.2413E-02 5.137E-07 0.220 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -130,14 +131,14 @@ Self and correction energy : -3.3418908239E+02 (Ha) Fermi level : 1.1662026821E+00 (Ha) RMS force : 1.3292637357E-01 (Ha/Bohr) Maximum force : 1.3292637357E-01 (Ha/Bohr) -Time for force calculation : 0.050 (sec) +Time for force calculation : 0.047 (sec) Pressure : 6.9887364604E+02 (GPa) Maximum stress : 6.9986143115E+02 (GPa) Time for stress calculation : 0.086 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.593 sec +Total walltime : 10.119 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout index 659352b6..e3af98cc 100644 --- a/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout +++ b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:09:28 2023 * +* Start time: Mon Jun 24 19:50:46 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -96,35 +96,36 @@ Pseudocharge radii of atom type 2 : 7.28 7.28 7.28 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 38.17 MB Estimated memory per processor : 814.38 kB +WARNING: Atoms are too close to boundary for b calculation. ====================================================================================================================== Self Consistent Field (SCF#1) ====================================================================================================================== Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) -1 -1.2763026767E+02 1.9841E+00, 1.3841E+00, 1.3812E+00, -7.8663E-04 1.758E-01 0.316 -2 -1.2848291441E+02 1.5739E+00, 1.0975E+00, 1.0729E+00, -2.7530E-02 1.229E-01 0.052 -3 -1.2764875995E+02 1.4486E+00, 1.0067E+00, 9.7998E-01, -3.2874E-02 8.583E-03 0.038 -4 -1.2785829895E+02 1.2870E+00, 8.8860E-01, 8.6157E-01, -3.3968E-02 4.882E-03 0.042 +1 -1.2763026767E+02 1.9841E+00, 1.3841E+00, 1.3812E+00, -7.8663E-04 1.758E-01 0.391 +2 -1.2848291441E+02 1.5739E+00, 1.0975E+00, 1.0729E+00, -2.7530E-02 1.229E-01 0.049 +3 -1.2764875995E+02 1.4486E+00, 1.0067E+00, 9.7998E-01, -3.2874E-02 8.583E-03 0.039 +4 -1.2785829895E+02 1.2870E+00, 8.8860E-01, 8.6157E-01, -3.3968E-02 4.882E-03 0.039 5 -1.2797152208E+02 1.1119E+00, 7.5828E-01, 7.3462E-01, -3.1545E-02 1.213E-03 0.038 -6 -1.2796134058E+02 1.0697E+00, 7.2608E-01, 7.0398E-01, -3.0833E-02 3.776E-04 0.037 +6 -1.2796134058E+02 1.0697E+00, 7.2608E-01, 7.0398E-01, -3.0833E-02 3.776E-04 0.038 7 -1.2796506490E+02 9.7701E-01, 6.5887E-01, 6.3800E-01, -3.3449E-02 6.438E-04 0.038 -8 -1.2796330562E+02 9.7605E-01, 6.5712E-01, 6.3752E-01, -3.3635E-02 1.279E-04 0.037 -9 -1.2796036433E+02 9.6540E-01, 6.4853E-01, 6.3042E-01, -3.4239E-02 1.066E-04 0.037 -10 -1.2796042124E+02 9.6039E-01, 6.4445E-01, 6.2700E-01, -3.4797E-02 5.439E-05 0.037 -11 -1.2796037479E+02 9.5577E-01, 6.4046E-01, 6.2406E-01, -3.5412E-02 3.187E-05 0.042 -12 -1.2796061838E+02 9.5160E-01, 6.3657E-01, 6.2167E-01, -3.6260E-02 2.825E-05 0.037 -13 -1.2796062974E+02 9.5054E-01, 6.3501E-01, 6.2155E-01, -3.7004E-02 1.282E-05 0.037 +8 -1.2796330562E+02 9.7605E-01, 6.5712E-01, 6.3752E-01, -3.3635E-02 1.279E-04 0.038 +9 -1.2796036433E+02 9.6540E-01, 6.4853E-01, 6.3042E-01, -3.4239E-02 1.066E-04 0.038 +10 -1.2796042124E+02 9.6039E-01, 6.4445E-01, 6.2700E-01, -3.4797E-02 5.439E-05 0.038 +11 -1.2796037479E+02 9.5577E-01, 6.4046E-01, 6.2406E-01, -3.5412E-02 3.187E-05 0.038 +12 -1.2796061838E+02 9.5160E-01, 6.3657E-01, 6.2167E-01, -3.6260E-02 2.825E-05 0.038 +13 -1.2796062974E+02 9.5054E-01, 6.3501E-01, 6.2155E-01, -3.7004E-02 1.282E-05 0.038 14 -1.2796049781E+02 9.5050E-01, 6.3455E-01, 6.2192E-01, -3.7449E-02 2.361E-06 0.038 -15 -1.2796051280E+02 9.5010E-01, 6.3377E-01, 6.2210E-01, -3.7972E-02 3.143E-06 0.037 -16 -1.2796049356E+02 9.5031E-01, 6.3335E-01, 6.2281E-01, -3.8582E-02 1.858E-06 0.037 -17 -1.2796049225E+02 9.5006E-01, 6.3208E-01, 6.2367E-01, -3.9736E-02 2.584E-06 0.037 -18 -1.2796050241E+02 9.4979E-01, 6.3008E-01, 6.2519E-01, -4.1622E-02 3.361E-06 0.037 -19 -1.2796049469E+02 9.4983E-01, 6.2888E-01, 6.2639E-01, -4.2901E-02 1.983E-06 0.037 -20 -1.2796048890E+02 9.4992E-01, 6.3012E-01, 6.2534E-01, -4.1679E-02 2.279E-06 0.037 -21 -1.2796049255E+02 9.4992E-01, 6.2855E-01, 6.2684E-01, -4.3313E-02 2.878E-06 0.037 -22 -1.2796049507E+02 9.4996E-01, 6.2753E-01, 6.2786E-01, -4.4390E-02 1.689E-06 0.037 -23 -1.2796049710E+02 9.4994E-01, 6.2669E-01, 6.2864E-01, -4.5244E-02 1.300E-06 0.037 -24 -1.2796049679E+02 9.4994E-01, 6.2526E-01, 6.2998E-01, -4.6710E-02 2.294E-06 0.037 -25 -1.2796049630E+02 9.4993E-01, 6.2427E-01, 6.3089E-01, -4.7708E-02 1.513E-06 0.037 +15 -1.2796051280E+02 9.5010E-01, 6.3377E-01, 6.2210E-01, -3.7972E-02 3.143E-06 0.038 +16 -1.2796049356E+02 9.5031E-01, 6.3335E-01, 6.2281E-01, -3.8582E-02 1.858E-06 0.038 +17 -1.2796049225E+02 9.5006E-01, 6.3208E-01, 6.2367E-01, -3.9736E-02 2.584E-06 0.038 +18 -1.2796050241E+02 9.4979E-01, 6.3008E-01, 6.2519E-01, -4.1622E-02 3.361E-06 0.038 +19 -1.2796049469E+02 9.4983E-01, 6.2888E-01, 6.2639E-01, -4.2901E-02 1.983E-06 0.039 +20 -1.2796048890E+02 9.4992E-01, 6.3012E-01, 6.2534E-01, -4.1679E-02 2.279E-06 0.038 +21 -1.2796049255E+02 9.4992E-01, 6.2855E-01, 6.2684E-01, -4.3313E-02 2.878E-06 0.038 +22 -1.2796049507E+02 9.4996E-01, 6.2753E-01, 6.2786E-01, -4.4390E-02 1.689E-06 0.038 +23 -1.2796049710E+02 9.4994E-01, 6.2669E-01, 6.2864E-01, -4.5244E-02 1.300E-06 0.038 +24 -1.2796049679E+02 9.4994E-01, 6.2526E-01, 6.2998E-01, -4.6710E-02 2.294E-06 0.038 +25 -1.2796049630E+02 9.4993E-01, 6.2427E-01, 6.3089E-01, -4.7708E-02 1.513E-06 0.038 26 -1.2796049597E+02 9.4993E-01, 6.2378E-01, 6.3134E-01, -4.8204E-02 7.496E-07 0.038 Total number of SCF: 26 ==================================================================== @@ -139,14 +140,14 @@ Self and correction energy : -3.3417365466E+02 (Ha) Fermi level : 1.1647520632E+00 (Ha) RMS force : 1.3621316713E-01 (Ha/Bohr) Maximum force : 1.3621316713E-01 (Ha/Bohr) -Time for force calculation : 0.043 (sec) +Time for force calculation : 0.041 (sec) Pressure : 4.8473953213E+02 (GPa) Maximum stress : 4.8555093798E+02 (GPa) -Time for stress calculation : 0.072 (sec) +Time for stress calculation : 0.071 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.506 sec +Total walltime : 1.676 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation1/MoS2.refout b/tests/MoS2/high_accuracy_orientation1/MoS2.refout index 984e2ace..0215f7d0 100644 --- a/tests/MoS2/high_accuracy_orientation1/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation1/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:02:37 2023 * +* Start time: Mon Jun 24 20:00:13 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,50 +91,50 @@ Pseudocharge radii of atom type 2 : 7.54 7.54 7.44 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 7.11 GB Estimated memory per processor : 75.79 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0508370516E+01 2.376E-01 15.221 -2 -3.0510992356E+01 6.182E-01 5.471 -3 -3.0681573862E+01 3.335E-01 4.636 -4 -3.0715301924E+01 8.445E-02 4.695 -5 -3.0713590074E+01 9.165E-02 4.521 -6 -3.0716735373E+01 3.974E-02 4.575 -7 -3.0717551902E+01 7.187E-03 4.489 -8 -3.0717544819E+01 4.387E-03 4.402 -9 -3.0717563426E+01 2.507E-03 4.245 -10 -3.0717564639E+01 5.714E-04 4.241 -11 -3.0717564814E+01 2.973E-04 4.156 -12 -3.0717564976E+01 3.050E-05 3.974 -13 -3.0717564820E+01 1.405E-05 3.731 -14 -3.0717564879E+01 4.913E-06 3.637 -15 -3.0717564914E+01 2.424E-06 3.650 -16 -3.0717564979E+01 2.073E-06 3.433 -17 -3.0717564925E+01 1.603E-06 3.575 -18 -3.0717564991E+01 1.141E-06 3.383 -19 -3.0717565011E+01 9.407E-07 3.475 -Total number of SCF: 19 +1 -3.0508466023E+01 2.375E-01 16.932 +2 -3.0510982857E+01 6.182E-01 5.208 +3 -3.0681596701E+01 3.331E-01 5.135 +4 -3.0715303497E+01 8.433E-02 5.150 +5 -3.0713556689E+01 9.193E-02 5.075 +6 -3.0716723198E+01 3.979E-02 4.963 +7 -3.0717552395E+01 7.118E-03 5.122 +8 -3.0717545925E+01 4.322E-03 4.803 +9 -3.0717563415E+01 2.515E-03 4.684 +10 -3.0717564630E+01 5.818E-04 4.647 +11 -3.0717564824E+01 2.886E-04 4.526 +12 -3.0717564970E+01 3.065E-05 4.467 +13 -3.0717564819E+01 1.508E-05 4.176 +14 -3.0717564902E+01 4.730E-06 5.450 +15 -3.0717564935E+01 2.256E-06 3.900 +16 -3.0717564999E+01 1.921E-06 3.540 +17 -3.0717564938E+01 1.306E-06 3.604 +18 -3.0717565013E+01 6.623E-07 3.938 +Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717565011E+01 (Ha/atom) -Total free energy : -9.2152695034E+01 (Ha) -Band structure energy : -2.1019105242E+01 (Ha) -Exchange correlation energy : -1.6407925218E+01 (Ha) +Free energy per atom : -3.0717565013E+01 (Ha/atom) +Total free energy : -9.2152695038E+01 (Ha) +Band structure energy : -2.1019083723E+01 (Ha) +Exchange correlation energy : -1.6407925032E+01 (Ha) Self and correction energy : -1.7623022617E+02 (Ha) --Entropy*kb*T : -1.5824527699E-10 (Ha) -Fermi level : -1.8536675286E-01 (Ha) -RMS force : 7.8465305026E-02 (Ha/Bohr) -Maximum force : 1.1614469803E-01 (Ha/Bohr) -Time for force calculation : 0.108 (sec) -Maximum stress : 1.7188413723E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6856686331E+00 (GPa) -Time for stress calculation : 0.228 (sec) +-Entropy*kb*T : -1.5824595895E-10 (Ha) +Fermi level : -1.8536592881E-01 (Ha) +RMS force : 7.8466104065E-02 (Ha/Bohr) +Maximum force : 1.1614587912E-01 (Ha/Bohr) +Time for force calculation : 0.109 (sec) +Maximum stress : 1.7188742446E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.6857008711E+00 (GPa) +Time for stress calculation : 0.239 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 91.742 sec +Total walltime : 104.323 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic b/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic index 1f242ac6..7d8a1a95 100644 --- a/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic +++ b/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215269503411713E+01 +Total free energy (Ha): -9.215269503772012E+01 Atomic forces (Ha/Bohr): - -2.3549566843E-02 3.9022138425E-02 1.0682828040E-01 - 1.2525057405E-02 -1.1075626637E-02 -6.8721839715E-02 - 1.1024509438E-02 -2.7946511788E-02 -3.8106440687E-02 + -2.3549195863E-02 3.9022546894E-02 1.0682949707E-01 + 1.2525012680E-02 -1.1075613702E-02 -6.8722386755E-02 + 1.1024183183E-02 -2.7946933192E-02 -3.8107110315E-02 Stress (Ha/Bohr**2): - 2.5690182530E-04 -7.7702998353E-05 - -7.7702998353E-05 1.7188413723E-03 + 2.5691195815E-04 -7.7712107560E-05 + -7.7712107560E-05 1.7188742446E-03 Stress equiv. to all periodic (GPa): - 2.5194375449E-01 -7.6203371140E-02 - -7.6203371140E-02 1.6856686331E+00 + 2.5195369177E-01 -7.6212304545E-02 + -7.6212304545E-02 1.6857008711E+00 diff --git a/tests/MoS2/high_accuracy_orientation2/MoS2.refout b/tests/MoS2/high_accuracy_orientation2/MoS2.refout index 111cbdcd..4af1ceec 100644 --- a/tests/MoS2/high_accuracy_orientation2/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation2/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:04:11 2023 * +* Start time: Mon Jun 24 20:01:59 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,52 +91,53 @@ Pseudocharge radii of atom type 2 : 7.44 7.54 7.54 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 7.11 GB Estimated memory per processor : 75.79 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0522370843E+01 2.323E-01 15.184 -2 -3.0488994814E+01 6.831E-01 4.536 -3 -3.0691150864E+01 2.178E-01 4.474 -4 -3.0715011594E+01 7.220E-02 4.422 -5 -3.0713613620E+01 9.318E-02 4.420 -6 -3.0717166398E+01 1.500E-02 4.345 -7 -3.0717524235E+01 1.391E-02 4.211 -8 -3.0717560220E+01 3.671E-03 4.009 -9 -3.0717563712E+01 1.780E-03 3.936 -10 -3.0717564535E+01 7.772E-04 4.014 -11 -3.0717564743E+01 1.617E-04 4.057 -12 -3.0717564990E+01 7.074E-05 3.849 -13 -3.0717564841E+01 2.932E-05 3.754 -14 -3.0717564900E+01 7.896E-06 3.600 -15 -3.0717564931E+01 2.242E-05 3.696 -16 -3.0717564919E+01 4.334E-06 3.644 -17 -3.0717564851E+01 2.167E-06 3.569 -18 -3.0717564891E+01 2.316E-06 3.571 -19 -3.0717564858E+01 1.790E-06 3.540 -20 -3.0717564914E+01 1.049E-06 3.581 -21 -3.0717564932E+01 5.018E-07 3.494 +1 -3.0522485741E+01 2.321E-01 17.510 +2 -3.0489048336E+01 6.831E-01 4.977 +3 -3.0691154985E+01 2.174E-01 4.757 +4 -3.0715014413E+01 7.209E-02 4.923 +5 -3.0713563763E+01 9.363E-02 4.760 +6 -3.0717162462E+01 1.487E-02 4.809 +7 -3.0717524243E+01 1.384E-02 4.806 +8 -3.0717560393E+01 3.625E-03 4.395 +9 -3.0717563743E+01 1.740E-03 4.621 +10 -3.0717564559E+01 7.900E-04 4.444 +11 -3.0717564781E+01 1.575E-04 4.440 +12 -3.0717564985E+01 7.489E-05 4.408 +13 -3.0717564822E+01 2.868E-05 4.231 +14 -3.0717564894E+01 7.199E-06 4.047 +15 -3.0717564932E+01 2.197E-05 3.947 +16 -3.0717564931E+01 6.132E-06 4.148 +17 -3.0717564839E+01 2.309E-06 4.235 +18 -3.0717564878E+01 3.173E-06 4.085 +19 -3.0717564914E+01 2.367E-06 4.009 +20 -3.0717564894E+01 1.418E-06 3.949 +21 -3.0717564915E+01 8.176E-07 4.014 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717564932E+01 (Ha/atom) -Total free energy : -9.2152694796E+01 (Ha) -Band structure energy : -2.1019122150E+01 (Ha) -Exchange correlation energy : -1.6407925179E+01 (Ha) +Free energy per atom : -3.0717564915E+01 (Ha/atom) +Total free energy : -9.2152694744E+01 (Ha) +Band structure energy : -2.1019122111E+01 (Ha) +Exchange correlation energy : -1.6407925098E+01 (Ha) Self and correction energy : -1.7623022617E+02 (Ha) --Entropy*kb*T : -1.5844201378E-10 (Ha) -Fermi level : -1.8538895629E-01 (Ha) -RMS force : 7.8465778410E-02 (Ha/Bohr) -Maximum force : 1.1614550678E-01 (Ha/Bohr) -Time for force calculation : 0.110 (sec) -Maximum stress : 4.6655241197E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5754819453E+00 (GPa) -Time for stress calculation : 0.221 (sec) +-Entropy*kb*T : -1.5844428648E-10 (Ha) +Fermi level : -1.8538893563E-01 (Ha) +RMS force : 7.8465595084E-02 (Ha/Bohr) +Maximum force : 1.1614522371E-01 (Ha/Bohr) +Time for force calculation : 0.111 (sec) +Maximum stress : 4.6655190214E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5754769453E+00 (GPa) +Time for stress calculation : 0.234 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 96.016 sec +Total walltime : 108.934 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic b/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic index 41bc4933..428c155a 100644 --- a/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic +++ b/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215269479557192E+01 +Total free energy (Ha): -9.215269474414586E+01 Atomic forces (Ha/Bohr): - -2.3549401971E-02 3.9022453388E-02 1.0682908098E-01 - 1.2525026151E-02 -1.1075708154E-02 -6.8721149492E-02 - 1.1024375820E-02 -2.7946745235E-02 -3.8107931492E-02 + -2.3549442872E-02 3.9022262023E-02 1.0682883411E-01 + 1.2525119604E-02 -1.1075605327E-02 -6.8721092839E-02 + 1.1024323268E-02 -2.7946656697E-02 -3.8107741275E-02 Stress (Ha/Bohr**2): - 1.7188429033E-03 -1.0457281787E-03 - -1.0457281787E-03 4.6655241197E-03 + 1.7188515728E-03 -1.0457174956E-03 + -1.0457174956E-03 4.6655190214E-03 Stress equiv. to all periodic (GPa): - 1.6856701346E+00 -1.0255461720E+00 - -1.0255461720E+00 4.5754819453E+00 + 1.6856786367E+00 -1.0255356950E+00 + -1.0255356950E+00 4.5754769453E+00 diff --git a/tests/MoS2/high_accuracy_orientation3/MoS2.refout b/tests/MoS2/high_accuracy_orientation3/MoS2.refout index d6cdfc77..a4861a9c 100644 --- a/tests/MoS2/high_accuracy_orientation3/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation3/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:05:49 2023 * +* Start time: Mon Jun 24 20:03:50 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,49 +91,50 @@ Pseudocharge radii of atom type 2 : 7.54 7.44 7.54 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 7.11 GB Estimated memory per processor : 75.79 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0543598072E+01 2.196E-01 15.015 -2 -3.0491515215E+01 6.974E-01 4.655 -3 -3.0694656933E+01 1.770E-01 4.397 -4 -3.0715926716E+01 5.364E-02 4.268 -5 -3.0714041946E+01 9.173E-02 4.164 -6 -3.0717039069E+01 3.365E-02 4.278 -7 -3.0717556055E+01 3.654E-03 4.243 -8 -3.0717557866E+01 3.984E-03 4.071 -9 -3.0717564315E+01 1.382E-03 5.209 -10 -3.0717564588E+01 9.551E-04 3.956 -11 -3.0717564801E+01 2.504E-04 3.855 -12 -3.0717564998E+01 2.986E-05 3.884 -13 -3.0717564972E+01 8.963E-06 3.469 -14 -3.0717564839E+01 4.565E-06 3.615 -15 -3.0717564894E+01 4.070E-06 3.436 -16 -3.0717564864E+01 4.074E-06 3.516 -17 -3.0717564935E+01 2.060E-06 3.477 -18 -3.0717564940E+01 5.733E-07 3.463 +1 -3.0543721955E+01 2.195E-01 16.482 +2 -3.0491589269E+01 6.974E-01 4.914 +3 -3.0694645434E+01 1.769E-01 4.978 +4 -3.0715929073E+01 5.346E-02 4.664 +5 -3.0713999369E+01 9.206E-02 4.673 +6 -3.0717036091E+01 3.368E-02 4.712 +7 -3.0717556237E+01 3.550E-03 4.614 +8 -3.0717558328E+01 3.977E-03 4.538 +9 -3.0717564381E+01 1.322E-03 4.374 +10 -3.0717564581E+01 9.808E-04 4.307 +11 -3.0717564780E+01 2.400E-04 4.293 +12 -3.0717565022E+01 2.918E-05 3.868 +13 -3.0717564983E+01 9.475E-06 3.486 +14 -3.0717564838E+01 4.552E-06 3.569 +15 -3.0717564875E+01 3.499E-06 3.460 +16 -3.0717564874E+01 4.122E-06 3.525 +17 -3.0717564936E+01 2.274E-06 3.892 +18 -3.0717564940E+01 5.525E-07 3.895 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.0717564940E+01 (Ha/atom) Total free energy : -9.2152694820E+01 (Ha) -Band structure energy : -2.1019118631E+01 (Ha) -Exchange correlation energy : -1.6407925407E+01 (Ha) +Band structure energy : -2.1019113505E+01 (Ha) +Exchange correlation energy : -1.6407925444E+01 (Ha) Self and correction energy : -1.7623022617E+02 (Ha) --Entropy*kb*T : -1.5844630145E-10 (Ha) -Fermi level : -1.8538878627E-01 (Ha) -RMS force : 7.8465660308E-02 (Ha/Bohr) -Maximum force : 1.1614522592E-01 (Ha/Bohr) +-Entropy*kb*T : -1.5844678071E-10 (Ha) +Fermi level : -1.8538858740E-01 (Ha) +RMS force : 7.8465672509E-02 (Ha/Bohr) +Maximum force : 1.1614521490E-01 (Ha/Bohr) Time for force calculation : 0.111 (sec) -Maximum stress : 4.6654364274E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5753959454E+00 (GPa) -Time for stress calculation : 0.231 (sec) +Maximum stress : 4.6654296547E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5753893034E+00 (GPa) +Time for stress calculation : 0.244 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 85.068 sec +Total walltime : 103.536 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic b/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic index 0c819d59..41bbc9fe 100644 --- a/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic +++ b/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215269482042082E+01 +Total free energy (Ha): -9.215269481950969E+01 Atomic forces (Ha/Bohr): - -2.3549357144E-02 3.9022369509E-02 1.0682881614E-01 - 1.2524972918E-02 -1.1075668803E-02 -6.8722082489E-02 - 1.1024384225E-02 -2.7946700707E-02 -3.8106733656E-02 + -2.3549334242E-02 3.9022365841E-02 1.0682881055E-01 + 1.2524956000E-02 -1.1075656292E-02 -6.8722368154E-02 + 1.1024378242E-02 -2.7946709549E-02 -3.8106442398E-02 Stress (Ha/Bohr**2): - 2.5688623922E-04 -5.1199160711E-04 - -5.1199160711E-04 4.6654364274E-03 + 2.5688719723E-04 -5.1199104724E-04 + -5.1199104724E-04 4.6654296547E-03 Stress equiv. to all periodic (GPa): - 2.5192846921E-01 -5.0211043698E-01 - -5.0211043698E-01 4.5753959454E+00 + 2.5192940873E-01 -5.0210988791E-01 + -5.0210988791E-01 4.5753893034E+00 diff --git a/tests/MoS2/standard_orientation1/MoS2.refout b/tests/MoS2/standard_orientation1/MoS2.refout index 9a204cb9..962354a1 100644 --- a/tests/MoS2/standard_orientation1/MoS2.refout +++ b/tests/MoS2/standard_orientation1/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:22 2023 * +* Start time: Mon Jun 24 19:42:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,49 +91,52 @@ Pseudocharge radii of atom type 2 : 7.67 7.68 7.60 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 886.66 MB Estimated memory per processor : 18.47 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0596450565E+01 2.192E-01 5.210 -2 -3.0210862398E+01 8.861E-01 1.576 -3 -3.0650560414E+01 3.351E-01 1.542 -4 -3.0714045721E+01 8.843E-02 1.535 -5 -3.0715790575E+01 5.312E-02 1.528 -6 -3.0717448663E+01 1.467E-02 1.502 -7 -3.0717528196E+01 8.082E-03 1.483 -8 -3.0717553812E+01 4.109E-03 1.427 -9 -3.0717557062E+01 5.541E-04 1.414 -10 -3.0717556969E+01 3.714E-04 1.365 -11 -3.0717557289E+01 2.830E-05 1.370 -12 -3.0717557236E+01 1.358E-05 1.270 -13 -3.0717557171E+01 2.824E-06 1.277 -14 -3.0717557110E+01 1.133E-06 1.247 -15 -3.0717557114E+01 2.158E-06 1.228 -16 -3.0717557163E+01 1.987E-06 1.210 -17 -3.0717557181E+01 1.505E-06 1.204 -18 -3.0717557173E+01 9.628E-07 1.220 -Total number of SCF: 18 +1 -3.0596504994E+01 2.192E-01 5.213 +2 -3.0210947454E+01 8.861E-01 1.591 +3 -3.0650615886E+01 3.350E-01 1.583 +4 -3.0714057460E+01 8.826E-02 1.547 +5 -3.0715811287E+01 5.262E-02 1.496 +6 -3.0717450839E+01 1.463E-02 1.516 +7 -3.0717527767E+01 8.127E-03 1.564 +8 -3.0717553841E+01 4.095E-03 1.443 +9 -3.0717557051E+01 5.760E-04 1.458 +10 -3.0717556992E+01 3.766E-04 1.376 +11 -3.0717557288E+01 2.867E-05 1.385 +12 -3.0717557222E+01 1.327E-05 1.273 +13 -3.0717557156E+01 3.013E-06 1.268 +14 -3.0717557129E+01 1.237E-06 1.244 +15 -3.0717557115E+01 1.972E-06 1.249 +16 -3.0717557150E+01 2.147E-06 1.234 +17 -3.0717557225E+01 1.900E-06 1.214 +18 -3.0717557185E+01 1.432E-06 1.249 +19 -3.0717557096E+01 1.228E-06 1.219 +20 -3.0717557171E+01 3.688E-07 1.232 +Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717557173E+01 (Ha/atom) -Total free energy : -9.2152671519E+01 (Ha) -Band structure energy : -2.1019177961E+01 (Ha) -Exchange correlation energy : -1.6407922497E+01 (Ha) +Free energy per atom : -3.0717557171E+01 (Ha/atom) +Total free energy : -9.2152671514E+01 (Ha) +Band structure energy : -2.1019176276E+01 (Ha) +Exchange correlation energy : -1.6407923004E+01 (Ha) Self and correction energy : -1.7623019946E+02 (Ha) --Entropy*kb*T : -3.4018893146E-10 (Ha) -Fermi level : -1.8383221069E-01 (Ha) -RMS force : 7.8465942485E-02 (Ha/Bohr) -Maximum force : 1.1614610999E-01 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Maximum stress : 1.7159832502E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6828656713E+00 (GPa) +-Entropy*kb*T : -3.4018946328E-10 (Ha) +Fermi level : -1.8383212201E-01 (Ha) +RMS force : 7.8466133758E-02 (Ha/Bohr) +Maximum force : 1.1614629354E-01 (Ha/Bohr) +Time for force calculation : 0.055 (sec) +Maximum stress : 1.7159779846E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.6828605074E+00 (GPa) Time for stress calculation : 0.118 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 29.343 sec +Total walltime : 32.243 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation1/MoS2.refstatic b/tests/MoS2/standard_orientation1/MoS2.refstatic index 2f752207..8584eb09 100644 --- a/tests/MoS2/standard_orientation1/MoS2.refstatic +++ b/tests/MoS2/standard_orientation1/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215267151945729E+01 +Total free energy (Ha): -9.215267151410350E+01 Atomic forces (Ha/Bohr): - -2.3548978019E-02 3.9021837657E-02 1.0683005516E-01 - 1.2524816391E-02 -1.1075467583E-02 -6.8718270205E-02 - 1.1024161628E-02 -2.7946370074E-02 -3.8111784952E-02 + -2.3548951672E-02 3.9021671812E-02 1.0683032111E-01 + 1.2524803036E-02 -1.1075405286E-02 -6.8719644802E-02 + 1.1024148636E-02 -2.7946266526E-02 -3.8110676303E-02 Stress (Ha/Bohr**2): - 2.4912995709E-04 -7.3423329083E-05 - -7.3423329083E-05 1.7159832502E-03 + 2.4909633000E-04 -7.3421496512E-05 + -7.3421496512E-05 1.7159779846E-03 Stress equiv. to all periodic (GPa): - 2.4432187926E-01 -7.2006297248E-02 - -7.2006297248E-02 1.6828656713E+00 + 2.4428890116E-01 -7.2004500045E-02 + -7.2004500045E-02 1.6828605074E+00 diff --git a/tests/MoS2/standard_orientation2/MoS2.refout b/tests/MoS2/standard_orientation2/MoS2.refout index 0ef8870e..652f1915 100644 --- a/tests/MoS2/standard_orientation2/MoS2.refout +++ b/tests/MoS2/standard_orientation2/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:55 2023 * +* Start time: Mon Jun 24 19:43:11 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,47 +91,48 @@ Pseudocharge radii of atom type 2 : 7.60 7.67 7.68 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 886.66 MB Estimated memory per processor : 18.47 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0589161450E+01 2.489E-01 5.265 -2 -3.0149048212E+01 9.139E-01 1.587 -3 -3.0656244746E+01 3.207E-01 1.595 -4 -3.0714335166E+01 8.928E-02 1.579 -5 -3.0713736034E+01 9.551E-02 1.474 -6 -3.0717420329E+01 1.651E-02 1.529 -7 -3.0717476405E+01 1.164E-02 1.502 -8 -3.0717555379E+01 2.792E-03 1.455 -9 -3.0717557122E+01 6.696E-04 1.433 -10 -3.0717556778E+01 7.453E-04 1.437 -11 -3.0717557293E+01 1.905E-05 1.420 -12 -3.0717557277E+01 1.489E-05 1.309 -13 -3.0717557162E+01 7.044E-06 1.275 -14 -3.0717557147E+01 5.562E-06 1.264 -15 -3.0717557162E+01 1.377E-06 1.258 -16 -3.0717557179E+01 5.217E-07 1.241 +1 -3.0589204576E+01 2.489E-01 5.305 +2 -3.0149152144E+01 9.138E-01 1.583 +3 -3.0656277932E+01 3.206E-01 1.580 +4 -3.0714344133E+01 8.911E-02 1.569 +5 -3.0713744139E+01 9.532E-02 1.473 +6 -3.0717423752E+01 1.632E-02 1.528 +7 -3.0717472693E+01 1.191E-02 1.516 +8 -3.0717555430E+01 2.809E-03 1.464 +9 -3.0717557114E+01 6.732E-04 1.439 +10 -3.0717556759E+01 7.374E-04 1.413 +11 -3.0717557284E+01 1.904E-05 1.404 +12 -3.0717557276E+01 1.503E-05 1.315 +13 -3.0717557156E+01 7.025E-06 1.278 +14 -3.0717557147E+01 5.585E-06 1.277 +15 -3.0717557162E+01 1.384E-06 1.266 +16 -3.0717557171E+01 5.454E-07 1.246 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717557179E+01 (Ha/atom) -Total free energy : -9.2152671537E+01 (Ha) -Band structure energy : -2.1019176165E+01 (Ha) -Exchange correlation energy : -1.6407922375E+01 (Ha) +Free energy per atom : -3.0717557171E+01 (Ha/atom) +Total free energy : -9.2152671514E+01 (Ha) +Band structure energy : -2.1019178218E+01 (Ha) +Exchange correlation energy : -1.6407922378E+01 (Ha) Self and correction energy : -1.7623019946E+02 (Ha) --Entropy*kb*T : -3.4019037048E-10 (Ha) -Fermi level : -1.8383213636E-01 (Ha) -RMS force : 7.8466443947E-02 (Ha/Bohr) -Maximum force : 1.1614693059E-01 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Maximum stress : 4.6593765096E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5694529808E+00 (GPa) -Time for stress calculation : 0.117 (sec) +-Entropy*kb*T : -3.4019036891E-10 (Ha) +Fermi level : -1.8383221574E-01 (Ha) +RMS force : 7.8466248036E-02 (Ha/Bohr) +Maximum force : 1.1614664540E-01 (Ha/Bohr) +Time for force calculation : 0.055 (sec) +Maximum stress : 4.6593791859E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5694556055E+00 (GPa) +Time for stress calculation : 0.118 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 27.314 sec +Total walltime : 27.370 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation2/MoS2.refstatic b/tests/MoS2/standard_orientation2/MoS2.refstatic index 46e28640..b99c9e17 100644 --- a/tests/MoS2/standard_orientation2/MoS2.refstatic +++ b/tests/MoS2/standard_orientation2/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215267153708834E+01 +Total free energy (Ha): -9.215267151449953E+01 Atomic forces (Ha/Bohr): - -2.3549104595E-02 3.9021877400E-02 1.0683090491E-01 - 1.2524838761E-02 -1.1075631269E-02 -6.8718455588E-02 - 1.1024265834E-02 -2.7946246131E-02 -3.8112449319E-02 + -2.3549106022E-02 3.9021876545E-02 1.0683059485E-01 + 1.2524840405E-02 -1.1075630799E-02 -6.8718138974E-02 + 1.1024265617E-02 -2.7946245746E-02 -3.8112455872E-02 Stress (Ha/Bohr**2): - 1.7160337851E-03 -1.0457132970E-03 - -1.0457132970E-03 4.6593765096E-03 + 1.7160338451E-03 -1.0457132352E-03 + -1.0457132352E-03 4.6593791859E-03 Stress equiv. to all periodic (GPa): - 1.6829152309E+00 -1.0255315775E+00 - -1.0255315775E+00 4.5694529808E+00 + 1.6829152898E+00 -1.0255315169E+00 + -1.0255315169E+00 4.5694556055E+00 diff --git a/tests/MoS2/standard_orientation3/MoS2.refout b/tests/MoS2/standard_orientation3/MoS2.refout index ec0982a3..c1cfd058 100644 --- a/tests/MoS2/standard_orientation3/MoS2.refout +++ b/tests/MoS2/standard_orientation3/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:54:26 2023 * +* Start time: Mon Jun 24 19:43:41 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,48 +91,49 @@ Pseudocharge radii of atom type 2 : 7.68 7.60 7.67 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 886.66 MB Estimated memory per processor : 18.47 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0589996831E+01 2.359E-01 5.252 -2 -3.0171896746E+01 9.016E-01 1.577 -3 -3.0647780904E+01 3.298E-01 1.619 -4 -3.0713703881E+01 9.037E-02 1.567 -5 -3.0714458618E+01 8.361E-02 1.491 -6 -3.0717427560E+01 1.553E-02 1.515 -7 -3.0717380928E+01 1.717E-02 1.511 -8 -3.0717549815E+01 4.717E-03 1.462 -9 -3.0717556752E+01 1.046E-03 1.460 -10 -3.0717557071E+01 1.604E-04 1.419 -11 -3.0717557220E+01 4.880E-05 1.335 -12 -3.0717557253E+01 2.053E-05 1.313 -13 -3.0717557110E+01 3.235E-06 1.300 -14 -3.0717557124E+01 4.489E-06 1.246 -15 -3.0717557177E+01 2.023E-06 1.246 -16 -3.0717557131E+01 1.283E-06 1.232 -17 -3.0717557163E+01 5.824E-07 1.259 +1 -3.0590024735E+01 2.359E-01 5.340 +2 -3.0172040085E+01 9.016E-01 1.631 +3 -3.0647797734E+01 3.297E-01 1.572 +4 -3.0713713077E+01 9.022E-02 1.575 +5 -3.0714474973E+01 8.333E-02 1.505 +6 -3.0717431330E+01 1.527E-02 1.525 +7 -3.0717376086E+01 1.740E-02 1.533 +8 -3.0717549584E+01 4.771E-03 1.489 +9 -3.0717556737E+01 1.077E-03 1.459 +10 -3.0717557076E+01 2.082E-04 1.412 +11 -3.0717557128E+01 4.985E-05 1.349 +12 -3.0717557253E+01 2.039E-05 1.336 +13 -3.0717557096E+01 5.238E-06 1.306 +14 -3.0717557123E+01 3.932E-06 1.284 +15 -3.0717557147E+01 2.175E-06 1.258 +16 -3.0717557124E+01 1.677E-06 1.234 +17 -3.0717557145E+01 6.903E-07 1.236 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717557163E+01 (Ha/atom) -Total free energy : -9.2152671490E+01 (Ha) -Band structure energy : -2.1019169331E+01 (Ha) -Exchange correlation energy : -1.6407922453E+01 (Ha) +Free energy per atom : -3.0717557145E+01 (Ha/atom) +Total free energy : -9.2152671434E+01 (Ha) +Band structure energy : -2.1019201457E+01 (Ha) +Exchange correlation energy : -1.6407922471E+01 (Ha) Self and correction energy : -1.7623019946E+02 (Ha) --Entropy*kb*T : -3.4018993064E-10 (Ha) -Fermi level : -1.8383187383E-01 (Ha) -RMS force : 7.8466143360E-02 (Ha/Bohr) -Maximum force : 1.1614640576E-01 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Maximum stress : 4.6593744526E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5694509635E+00 (GPa) -Time for stress calculation : 0.117 (sec) +-Entropy*kb*T : -3.4019008115E-10 (Ha) +Fermi level : -1.8383310309E-01 (Ha) +RMS force : 7.8466137371E-02 (Ha/Bohr) +Maximum force : 1.1614640097E-01 (Ha/Bohr) +Time for force calculation : 0.055 (sec) +Maximum stress : 4.6593786543E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5694550842E+00 (GPa) +Time for stress calculation : 0.116 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 28.495 sec +Total walltime : 28.798 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation3/MoS2.refstatic b/tests/MoS2/standard_orientation3/MoS2.refstatic index 3ff0cbda..d80114de 100644 --- a/tests/MoS2/standard_orientation3/MoS2.refstatic +++ b/tests/MoS2/standard_orientation3/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215267149016761E+01 +Total free energy (Ha): -9.215267143394244E+01 Atomic forces (Ha/Bohr): - -2.3548871897E-02 3.9021574812E-02 1.0683049613E-01 - 1.2524692505E-02 -1.1075402144E-02 -6.8718819645E-02 - 1.1024179393E-02 -2.7946172668E-02 -3.8111676485E-02 + -2.3548916034E-02 3.9021627762E-02 1.0683046185E-01 + 1.2524732455E-02 -1.1075408122E-02 -6.8718700127E-02 + 1.1024183579E-02 -2.7946219641E-02 -3.8111761723E-02 Stress (Ha/Bohr**2): - 2.4916200487E-04 -5.1197296480E-04 - -5.1197296480E-04 4.6593744526E-03 + 2.4916036766E-04 -5.1197377192E-04 + -5.1197377192E-04 4.6593786543E-03 Stress equiv. to all periodic (GPa): - 2.4435330854E-01 -5.0209215445E-01 - -5.0209215445E-01 4.5694509635E+00 + 2.4435170293E-01 -5.0209294599E-01 + -5.0209294599E-01 4.5694550842E+00 diff --git a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout index c7006b32..2e63695c 100644 --- a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout +++ b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:36:03 2023 * +* Start time: Mon Jun 24 20:09:13 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -86,58 +86,59 @@ Pseudocharge radii of atom type 2 : 7.54 0.37 7.34 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 4.74 GB Estimated memory per processor : 50.60 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9732524877E+01 1.317E-01 38.593 -2 -3.0634743642E+01 9.450E-02 11.706 -3 -3.0859176024E+01 8.386E-02 11.796 -4 -3.0894742947E+01 5.756E-02 11.839 -5 -3.0900282032E+01 3.032E-02 11.783 -6 -3.0903676502E+01 2.102E-02 11.878 -7 -3.0904275711E+01 7.830E-03 11.742 -8 -3.0904235502E+01 4.473E-03 12.255 -9 -3.0904101482E+01 2.591E-03 11.815 -10 -3.0904044034E+01 2.117E-03 11.791 -11 -3.0903978764E+01 1.272E-03 11.725 -12 -3.0903938466E+01 9.706E-04 11.720 -13 -3.0903938090E+01 6.149E-04 12.583 -14 -3.0903904712E+01 4.731E-04 11.739 -15 -3.0903910399E+01 2.921E-04 11.782 -16 -3.0903919734E+01 1.886E-04 11.852 -17 -3.0903916392E+01 1.487E-04 11.839 -18 -3.0903918579E+01 1.091E-04 11.759 -19 -3.0903923010E+01 4.727E-05 11.747 -20 -3.0903924552E+01 2.764E-05 11.836 -21 -3.0903925836E+01 1.659E-05 11.802 -22 -3.0903925501E+01 1.181E-05 11.755 -23 -3.0903925914E+01 5.659E-06 11.718 -24 -3.0903926007E+01 3.758E-06 11.801 -25 -3.0903925930E+01 2.893E-06 11.188 -26 -3.0903925967E+01 1.472E-06 9.862 -27 -3.0903926060E+01 9.689E-07 9.826 +1 -2.9732833554E+01 1.317E-01 38.578 +2 -3.0634809610E+01 9.448E-02 11.824 +3 -3.0859180558E+01 8.384E-02 11.813 +4 -3.0894753986E+01 5.760E-02 11.840 +5 -3.0900288806E+01 3.033E-02 11.927 +6 -3.0903675059E+01 2.105E-02 11.837 +7 -3.0904269495E+01 7.836E-03 11.743 +8 -3.0904235312E+01 4.475E-03 11.805 +9 -3.0904098249E+01 2.592E-03 12.231 +10 -3.0904043057E+01 2.118E-03 14.619 +11 -3.0903972999E+01 1.276E-03 11.893 +12 -3.0903942260E+01 9.724E-04 11.782 +13 -3.0903930070E+01 6.128E-04 11.775 +14 -3.0903911941E+01 4.737E-04 11.957 +15 -3.0903911279E+01 2.946E-04 11.789 +16 -3.0903918712E+01 1.894E-04 11.946 +17 -3.0903916051E+01 1.460E-04 12.145 +18 -3.0903918682E+01 1.048E-04 11.879 +19 -3.0903923244E+01 4.595E-05 11.942 +20 -3.0903924529E+01 2.590E-05 11.922 +21 -3.0903926291E+01 1.394E-05 11.868 +22 -3.0903925905E+01 9.432E-06 11.693 +23 -3.0903926026E+01 6.096E-06 11.104 +24 -3.0903925901E+01 3.411E-06 10.627 +25 -3.0903926088E+01 2.458E-06 10.315 +26 -3.0903926018E+01 1.208E-06 10.001 +27 -3.0903926032E+01 7.773E-07 10.621 Total number of SCF: 27 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0903926060E+01 (Ha/atom) -Total free energy : -9.2711778181E+01 (Ha) -Band structure energy : -2.3356347649E+01 (Ha) -Exchange correlation energy : -1.7653264995E+01 (Ha) +Free energy per atom : -3.0903926032E+01 (Ha/atom) +Total free energy : -9.2711778097E+01 (Ha) +Band structure energy : -2.3356396006E+01 (Ha) +Exchange correlation energy : -1.7653264023E+01 (Ha) Self and correction energy : -1.6423276535E+02 (Ha) -Entropy*kb*T : -4.9201608775E-11 (Ha) -Fermi level : -2.2629869407E-01 (Ha) -RMS force : 1.3464515689E-01 (Ha/Bohr) -Maximum force : 1.7281427699E-01 (Ha/Bohr) -Time for force calculation : 0.934 (sec) -Maximum stress : 8.2451031471E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.1092732542E+03 (GPa) -Time for stress calculation : 0.970 (sec) +Fermi level : -2.2630069674E-01 (Ha) +RMS force : 1.3464559037E-01 (Ha/Bohr) +Maximum force : 1.7281605815E-01 (Ha/Bohr) +Time for force calculation : 0.946 (sec) +Maximum stress : 8.2451400172E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 8.1093095169E+03 (GPa) +Time for stress calculation : 0.942 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 350.176 sec +Total walltime : 351.970 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic index 36be1b13..353ae356 100644 --- a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic +++ b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of Mo: Fractional coordinates of S: 1.2975698713 0.6666666667 0.6666666667 1.4952650135 0.6666666667 0.6666666667 -Total free energy (Ha): -9.271177818087860E+01 +Total free energy (Ha): -9.271177809652019E+01 Atomic forces (Ha/Bohr): - 7.5704336535E-02 6.1393263131E-02 -1.4270422209E-01 - -6.8994623244E-02 -7.1852730084E-02 7.1962278706E-02 - 8.1415175906E-02 9.0227831299E-03 7.0741943388E-02 + 7.5706139027E-02 6.1393815955E-02 -1.4270518502E-01 + -6.8992645385E-02 -7.1851819433E-02 7.1962379099E-02 + 8.1415901207E-02 9.0227112689E-03 7.0742805917E-02 Stress (Ha/Bohr): - -8.2451031471E+00 + -8.2451400172E+00 Stress equiv. to all periodic (GPa): - -3.0896905299E+01 + -3.0897043462E+01 diff --git a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout index fbbb9413..e68db67e 100644 --- a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout +++ b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:06:42 2023 * +* Start time: Mon Jun 24 19:47:54 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -86,55 +86,57 @@ Pseudocharge radii of atom type 2 : 7.39 0.38 7.37 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.44 GB Estimated memory per processor : 30.70 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0559945996E+01 1.259E-01 17.314 -2 -3.0859041236E+01 8.784E-02 5.669 -3 -3.0896450136E+01 4.899E-02 5.882 -4 -3.0900450229E+01 2.277E-02 5.754 -5 -3.0901094808E+01 9.137E-03 5.779 -6 -3.0901195970E+01 4.836E-03 5.844 -7 -3.0901127164E+01 2.149E-03 5.760 -8 -3.0901105438E+01 1.576E-03 5.820 -9 -3.0901050442E+01 1.003E-03 5.785 -10 -3.0901046717E+01 7.208E-04 5.740 -11 -3.0901038625E+01 4.833E-04 6.484 -12 -3.0901048984E+01 3.271E-04 5.629 -13 -3.0901057602E+01 1.943E-04 5.795 -14 -3.0901063048E+01 1.022E-04 5.857 -15 -3.0901063292E+01 7.885E-05 5.821 -16 -3.0901068049E+01 3.858E-05 5.887 -17 -3.0901068019E+01 2.561E-05 5.757 -18 -3.0901068475E+01 1.736E-05 5.789 -19 -3.0901068694E+01 1.046E-05 5.236 -20 -3.0901068782E+01 7.682E-06 4.985 -21 -3.0901068954E+01 4.121E-06 4.956 -22 -3.0901068827E+01 2.307E-06 4.457 -23 -3.0901068866E+01 1.627E-06 4.543 -24 -3.0901068893E+01 8.781E-07 4.345 -Total number of SCF: 24 +1 -3.0560145796E+01 1.259E-01 17.394 +2 -3.0859069300E+01 8.783E-02 5.605 +3 -3.0896446954E+01 4.896E-02 5.776 +4 -3.0900448673E+01 2.276E-02 5.826 +5 -3.0901092395E+01 9.131E-03 5.842 +6 -3.0901195400E+01 4.835E-03 5.658 +7 -3.0901127330E+01 2.149E-03 5.901 +8 -3.0901105908E+01 1.577E-03 5.706 +9 -3.0901048774E+01 1.001E-03 5.940 +10 -3.0901047272E+01 7.225E-04 6.033 +11 -3.0901040672E+01 4.838E-04 5.779 +12 -3.0901048553E+01 3.287E-04 5.636 +13 -3.0901057565E+01 1.935E-04 5.779 +14 -3.0901063965E+01 1.008E-04 5.879 +15 -3.0901063026E+01 7.805E-05 5.803 +16 -3.0901068461E+01 3.738E-05 5.695 +17 -3.0901067847E+01 2.533E-05 5.909 +18 -3.0901068496E+01 1.597E-05 5.759 +19 -3.0901068652E+01 9.077E-06 4.726 +20 -3.0901068899E+01 7.263E-06 4.886 +21 -3.0901068867E+01 4.551E-06 5.287 +22 -3.0901068817E+01 2.695E-06 5.072 +23 -3.0901068843E+01 1.803E-06 4.789 +24 -3.0901068993E+01 1.133E-06 4.545 +25 -3.0901068980E+01 8.712E-07 4.601 +Total number of SCF: 25 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0901068893E+01 (Ha/atom) -Total free energy : -9.2703206679E+01 (Ha) -Band structure energy : -2.3354274460E+01 (Ha) -Exchange correlation energy : -1.7653181038E+01 (Ha) +Free energy per atom : -3.0901068980E+01 (Ha/atom) +Total free energy : -9.2703206940E+01 (Ha) +Band structure energy : -2.3354445557E+01 (Ha) +Exchange correlation energy : -1.7653179648E+01 (Ha) Self and correction energy : -1.6423044860E+02 (Ha) --Entropy*kb*T : -5.1481804673E-10 (Ha) -Fermi level : -1.6774014312E-01 (Ha) -RMS force : 1.3452821834E-01 (Ha/Bohr) -Maximum force : 1.7277211538E-01 (Ha/Bohr) +-Entropy*kb*T : -5.1481806090E-10 (Ha) +Fermi level : -1.6774706886E-01 (Ha) +RMS force : 1.3452927329E-01 (Ha/Bohr) +Maximum force : 1.7277393619E-01 (Ha/Bohr) Time for force calculation : 0.645 (sec) -Maximum stress : 8.2517090062E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.1157702884E+03 (GPa) -Time for stress calculation : 0.725 (sec) +Maximum stress : 8.2517268934E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 8.1157878808E+03 (GPa) +Time for stress calculation : 0.705 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 149.370 sec +Total walltime : 154.624 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic index 501869e9..ee7e5178 100644 --- a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic +++ b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of Mo: Fractional coordinates of S: 1.2975698713 0.6666666667 0.6666666667 1.4952650135 0.6666666667 0.6666666667 -Total free energy (Ha): -9.270320667917562E+01 +Total free energy (Ha): -9.270320694038529E+01 Atomic forces (Ha/Bohr): - 7.6276787392E-02 6.1264625728E-02 -1.4240330471E-01 - -6.8836830961E-02 -7.1695000459E-02 7.1798995477E-02 - 8.1480936202E-02 9.1202314867E-03 7.0604309229E-02 + 7.6279345473E-02 6.1265312119E-02 -1.4240384831E-01 + -6.8839574716E-02 -7.1695596752E-02 7.1798712553E-02 + 8.1479762395E-02 9.1198188177E-03 7.0605135755E-02 Stress (Ha/Bohr): - -8.2517090062E+00 + -8.2517268934E+00 Stress equiv. to all periodic (GPa): - -3.0921659459E+01 + -3.0921726487E+01 diff --git a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout index c4ddc078..abcaa768 100644 --- a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout +++ b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:17:35 2023 * +* Start time: Mon Jun 24 20:14:24 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,51 +98,52 @@ Pseudocharge radii of atom type 2 : 7.91 7.91 7.76 (x, y, z dir) Number of atoms of type 2 : 8 Estimated total memory usage : 1.63 GB Estimated memory per processor : 17.34 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0710315546E+01 1.185E-01 2.490 -2 -3.0712414731E+01 3.672E-02 0.879 -3 -3.0715210187E+01 2.296E-02 0.907 -4 -3.0715372961E+01 1.108E-02 0.840 -5 -3.0715418829E+01 5.058E-03 0.811 -6 -3.0715438438E+01 2.625E-03 0.782 -7 -3.0715440742E+01 9.488E-04 0.851 -8 -3.0715441365E+01 5.577E-04 0.754 -9 -3.0715441249E+01 2.408E-04 0.759 -10 -3.0715441025E+01 1.384E-04 0.862 -11 -3.0715440940E+01 8.260E-05 0.771 -12 -3.0715440839E+01 4.838E-05 0.752 -13 -3.0715440835E+01 3.740E-05 0.765 -14 -3.0715440846E+01 2.702E-05 0.780 -15 -3.0715440911E+01 1.878E-05 0.771 -16 -3.0715441066E+01 1.432E-05 0.797 -17 -3.0715441107E+01 9.929E-06 0.747 -18 -3.0715441247E+01 6.445E-06 0.733 -19 -3.0715441314E+01 4.123E-06 0.732 -20 -3.0715441373E+01 2.190E-06 0.730 -21 -3.0715441332E+01 1.432E-06 0.690 -22 -3.0715441366E+01 8.787E-07 0.691 +1 -3.0710327268E+01 1.185E-01 2.809 +2 -3.0712414116E+01 3.672E-02 0.962 +3 -3.0715210104E+01 2.296E-02 0.961 +4 -3.0715373015E+01 1.108E-02 0.923 +5 -3.0715418821E+01 5.058E-03 0.945 +6 -3.0715438438E+01 2.625E-03 0.863 +7 -3.0715440742E+01 9.493E-04 0.903 +8 -3.0715441365E+01 5.577E-04 0.836 +9 -3.0715441251E+01 2.409E-04 0.845 +10 -3.0715441027E+01 1.384E-04 0.833 +11 -3.0715440943E+01 8.252E-05 0.848 +12 -3.0715440842E+01 4.831E-05 0.833 +13 -3.0715440838E+01 3.733E-05 0.845 +14 -3.0715440848E+01 2.698E-05 0.846 +15 -3.0715440913E+01 1.875E-05 0.859 +16 -3.0715441067E+01 1.430E-05 0.977 +17 -3.0715441095E+01 9.917E-06 0.879 +18 -3.0715441282E+01 6.463E-06 0.836 +19 -3.0715441346E+01 4.130E-06 0.806 +20 -3.0715441332E+01 2.220E-06 0.776 +21 -3.0715441332E+01 1.506E-06 0.780 +22 -3.0715441368E+01 8.526E-07 0.767 Total number of SCF: 22 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0721325688E+01 (Ha/atom) -Total free energy : -3.6865590826E+02 (Ha) -Band structure energy : -8.2579450111E+01 (Ha) -Exchange correlation energy : -6.6020206733E+01 (Ha) +Free energy per atom : -3.0721325690E+01 (Ha/atom) +Total free energy : -3.6865590828E+02 (Ha) +Band structure energy : -8.2579358398E+01 (Ha) +Exchange correlation energy : -6.6020206649E+01 (Ha) Self and correction energy : -7.0492101104E+02 (Ha) --Entropy*kb*T : -2.5555371722E-07 (Ha) -Fermi level : -1.3592820857E-01 (Ha) +-Entropy*kb*T : -2.5555371756E-07 (Ha) +Fermi level : -1.3592733659E-01 (Ha) DFT-D3 correction : -7.0611867877E-02 (Ha) -RMS force : 9.2325339568E-03 (Ha/Bohr) -Maximum force : 1.3849442793E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) +RMS force : 9.2317340530E-03 (Ha/Bohr) +Maximum force : 1.3848068268E-02 (Ha/Bohr) +Time for force calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 20.217 sec +Total walltime : 23.312 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic index 03b8df57..3a8b7159 100644 --- a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic +++ b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic @@ -15,17 +15,17 @@ Fractional coordinates of S: 0.6666439550 0.3332879100 0.1607912837 0.6666439550 0.8332879100 0.4218240388 0.6666439550 0.8332879100 0.1607912837 -Total free energy (Ha): -3.686559082602220E+02 +Total free energy (Ha): -3.686559082783070E+02 Atomic forces (Ha/Bohr): - 2.9713944273E-06 7.1360858913E-06 -8.2395653047E-03 - -3.1920743055E-07 1.1683797268E-05 -8.2416428719E-03 - -3.1035754277E-06 6.8027286305E-06 -8.2413817421E-03 - -2.7185063986E-08 7.6231913864E-06 -8.2461303838E-03 - 2.9158805327E-07 -2.3011390065E-06 -5.6068528371E-03 - 1.6787964105E-07 -6.1211226667E-06 1.3848980731E-02 - 1.7483245854E-06 -5.2169943256E-06 -5.6068084485E-03 - -1.0815271992E-06 -3.4111532015E-06 1.3848334939E-02 - 3.4278465537E-07 -4.1404157433E-06 -5.6062319136E-03 - -3.9478155069E-07 -4.0203657883E-06 1.3849442204E-02 - -1.7952646558E-06 -4.7818780476E-06 -5.6065758817E-03 - 1.1995699655E-06 -3.2527343968E-06 1.3848431509E-02 + 3.5098594192E-06 6.6646241929E-06 -8.2389438509E-03 + -3.4015572537E-07 1.2142638770E-05 -8.2405350237E-03 + -3.3931194057E-06 6.4092857417E-06 -8.2400789932E-03 + -3.4703353028E-07 8.0828424465E-06 -8.2456058736E-03 + 1.7890846163E-07 -2.3988660888E-06 -5.6066021312E-03 + 8.0768110346E-08 -5.8688248978E-06 1.3847627937E-02 + 1.7105171243E-06 -5.2910081809E-06 -5.6064431583E-03 + -1.0764741026E-06 -3.2720780246E-06 1.3847391210E-02 + 2.8942913173E-07 -4.1609661360E-06 -5.6057720967E-03 + -2.2826762446E-07 -4.1758067959E-06 1.3848067636E-02 + -1.6385486305E-06 -4.9356012234E-06 -5.6064084290E-03 + 1.2541167716E-06 -3.1962398036E-06 1.3847302774E-02 diff --git a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout index 7fad112f..3ed51c8e 100644 --- a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout +++ b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:02:02 2023 * +* Start time: Mon Jun 24 19:49:23 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,51 +98,52 @@ Pseudocharge radii of atom type 2 : 8.54 8.54 8.35 (x, y, z dir) Number of atoms of type 2 : 8 Estimated total memory usage : 503.72 MB Estimated memory per processor : 10.49 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0723993183E+01 1.194E-01 1.144 -2 -3.0714850431E+01 3.607E-02 0.377 -3 -3.0716475183E+01 2.164E-02 0.402 -4 -3.0716496255E+01 9.035E-03 0.367 -5 -3.0716484260E+01 4.124E-03 0.362 -6 -3.0716482044E+01 2.165E-03 0.371 -7 -3.0716480376E+01 8.453E-04 0.340 -8 -3.0716480647E+01 4.552E-04 0.338 -9 -3.0716480507E+01 1.953E-04 0.338 -10 -3.0716480492E+01 9.295E-05 0.352 -11 -3.0716480460E+01 5.673E-05 0.323 -12 -3.0716480305E+01 3.111E-05 0.344 -13 -3.0716480333E+01 2.023E-05 0.322 -14 -3.0716480346E+01 1.500E-05 0.328 -15 -3.0716480234E+01 1.164E-05 0.327 -16 -3.0716480245E+01 8.829E-06 0.328 -17 -3.0716480273E+01 6.350E-06 0.318 -18 -3.0716480330E+01 4.622E-06 0.320 -19 -3.0716480446E+01 3.264E-06 0.317 -20 -3.0716480377E+01 2.368E-06 0.321 -21 -3.0716480416E+01 1.347E-06 0.311 -22 -3.0716480422E+01 8.839E-07 0.309 +1 -3.0724000204E+01 1.194E-01 1.265 +2 -3.0714851148E+01 3.606E-02 0.413 +3 -3.0716475180E+01 2.164E-02 0.418 +4 -3.0716496226E+01 9.034E-03 0.402 +5 -3.0716484253E+01 4.124E-03 0.396 +6 -3.0716482040E+01 2.165E-03 0.375 +7 -3.0716480376E+01 8.454E-04 0.379 +8 -3.0716480648E+01 4.554E-04 0.380 +9 -3.0716480508E+01 1.954E-04 0.373 +10 -3.0716480492E+01 9.283E-05 0.359 +11 -3.0716480460E+01 5.668E-05 0.364 +12 -3.0716480294E+01 3.107E-05 0.357 +13 -3.0716480328E+01 2.019E-05 0.361 +14 -3.0716480348E+01 1.498E-05 0.362 +15 -3.0716480245E+01 1.163E-05 0.351 +16 -3.0716480293E+01 8.819E-06 0.362 +17 -3.0716480281E+01 6.333E-06 0.352 +18 -3.0716480410E+01 4.553E-06 0.355 +19 -3.0716480357E+01 3.179E-06 0.356 +20 -3.0716480418E+01 2.449E-06 0.347 +21 -3.0716480415E+01 1.490E-06 0.345 +22 -3.0716480438E+01 8.760E-07 0.343 Total number of SCF: 22 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0722364744E+01 (Ha/atom) -Total free energy : -3.6866837693E+02 (Ha) -Band structure energy : -8.2897184549E+01 (Ha) -Exchange correlation energy : -6.6011404451E+01 (Ha) +Free energy per atom : -3.0722364760E+01 (Ha/atom) +Total free energy : -3.6866837712E+02 (Ha) +Band structure energy : -8.2897136755E+01 (Ha) +Exchange correlation energy : -6.6011405293E+01 (Ha) Self and correction energy : -7.0492156846E+02 (Ha) --Entropy*kb*T : -2.4880323176E-07 (Ha) -Fermi level : -1.3896596004E-01 (Ha) +-Entropy*kb*T : -2.4880321883E-07 (Ha) +Fermi level : -1.3896544863E-01 (Ha) DFT-D3 correction : -7.0611867877E-02 (Ha) -RMS force : 7.1053425444E-03 (Ha/Bohr) -Maximum force : 1.0674582954E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) +RMS force : 7.1052984210E-03 (Ha/Bohr) +Maximum force : 1.0674518834E-02 (Ha/Bohr) +Time for force calculation : 0.050 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.900 sec +Total walltime : 9.764 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic index fb4c8b27..729e7c55 100644 --- a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic +++ b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic @@ -15,17 +15,17 @@ Fractional coordinates of S: 0.6666439550 0.3332879100 0.1607912837 0.6666439550 0.8332879100 0.4218240388 0.6666439550 0.8332879100 0.1607912837 -Total free energy (Ha): -3.686683769336472E+02 +Total free energy (Ha): -3.686683771180536E+02 Atomic forces (Ha/Bohr): - 6.1486280213E-05 -2.7926135799E-05 -6.8543727881E-03 - -4.0148608631E-06 8.7432092587E-05 -6.8537065502E-03 - -7.0467556929E-05 -2.7998523762E-05 -6.8535821794E-03 - -4.8140922585E-06 1.1506283018E-05 -6.8506258413E-03 - 2.1142087520E-06 4.1323269601E-06 -3.8033642629E-03 - 2.1629564019E-06 1.0261725635E-06 1.0652289966E-02 - 1.0878933364E-05 -1.0354692272E-05 -3.8028762077E-03 - 7.7988541048E-06 -8.2492456386E-06 1.0652102158E-02 - 2.3250206793E-06 -5.4934895086E-06 -3.8100384709E-03 - 2.0168129705E-06 -5.1077559667E-06 1.0674581541E-02 - -6.2900388087E-06 -1.0409299998E-05 -3.8027936911E-03 - -3.1965176265E-06 -8.5577321848E-06 1.0652386327E-02 + 6.1431808980E-05 -2.8161533688E-05 -6.8544572555E-03 + -4.3744451189E-06 8.7353293317E-05 -6.8536904901E-03 + -7.0414552403E-05 -2.7908521977E-05 -6.8537257520E-03 + -4.5257304125E-06 1.1713855536E-05 -6.8505604400E-03 + 2.1142737341E-06 4.1290527173E-06 -3.8033565011E-03 + 2.2859187583E-06 9.3466329876E-07 1.0652289535E-02 + 1.0894653135E-05 -1.0261566078E-05 -3.8027956169E-03 + 7.8108647356E-06 -8.1706675651E-06 1.0652004975E-02 + 2.2552253846E-06 -5.5736854558E-06 -3.8099223900E-03 + 1.9641800509E-06 -5.1015642237E-06 1.0674517434E-02 + -6.2034027024E-06 -1.0378067568E-05 -3.8025875359E-03 + -3.2387941419E-06 -8.5752583132E-06 1.0652284038E-02 diff --git a/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout b/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout index 22969e87..b19c6e2a 100644 --- a/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout +++ b/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:41:36 2023 * +* Start time: Mon Jun 24 20:14:49 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -103,58 +103,59 @@ Pseudocharge radii of atom type 2 : 7.72 7.72 7.72 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 1.62 GB Estimated memory per processor : 17.31 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8521459297E+01 6.703E-02 3.583 -2 -2.8520759824E+01 4.562E-02 0.915 -3 -2.8512767497E+01 1.316E-02 0.908 -4 -2.8512715063E+01 7.220E-03 0.925 -5 -2.8512706859E+01 9.091E-04 0.908 +1 -2.8521459297E+01 6.703E-02 3.661 +2 -2.8520759824E+01 4.562E-02 0.950 +3 -2.8512767497E+01 1.316E-02 0.938 +4 -2.8512715063E+01 7.220E-03 0.916 +5 -2.8512706859E+01 9.091E-04 0.914 Total number of SCF: 5 -No.1 Exx outer loop. ACE timing: 0.521 (sec) -1 -2.8535925296E+01 1.523E-03 1.180 -2 -2.8536025347E+01 9.569E-04 0.977 -3 -2.8536026027E+01 6.424E-04 0.946 -4 -2.8536025642E+01 2.445E-04 0.939 -5 -2.8536025613E+01 1.431E-04 0.971 -6 -2.8536025675E+01 3.792E-05 0.956 -7 -2.8536025622E+01 1.377E-05 0.933 -8 -2.8536025588E+01 1.115E-06 0.920 -9 -2.8536025569E+01 5.850E-07 0.941 +No.1 Exx outer loop. ACE timing: 0.605 (sec) +1 -2.8535925296E+01 1.523E-03 1.130 +2 -2.8536025347E+01 9.569E-04 0.973 +3 -2.8536026027E+01 6.424E-04 0.971 +4 -2.8536025642E+01 2.445E-04 0.964 +5 -2.8536025613E+01 1.431E-04 1.004 +6 -2.8536025675E+01 3.792E-05 0.958 +7 -2.8536025622E+01 1.377E-05 0.958 +8 -2.8536025588E+01 1.115E-06 0.961 +9 -2.8536025569E+01 5.850E-07 0.949 Total number of SCF: 9 Exx outer loop error: 5.5743762138e-04 -No.2 Exx outer loop. ACE timing: 0.504 (sec) -1 -2.8536044513E+01 1.569E-04 1.117 -2 -2.8536044899E+01 1.412E-04 0.938 -3 -2.8536044835E+01 4.553E-05 0.965 -4 -2.8536044854E+01 5.968E-06 0.928 -5 -2.8536044810E+01 3.451E-06 0.930 -6 -2.8536044819E+01 8.458E-07 0.951 +No.2 Exx outer loop. ACE timing: 0.582 (sec) +1 -2.8536044513E+01 1.569E-04 1.118 +2 -2.8536044899E+01 1.412E-04 0.963 +3 -2.8536044835E+01 4.553E-05 0.959 +4 -2.8536044854E+01 5.968E-06 0.980 +5 -2.8536044810E+01 3.451E-06 1.025 +6 -2.8536044819E+01 8.458E-07 0.981 Total number of SCF: 6 Exx outer loop error: 5.6577307430e-05 -No.3 Exx outer loop. ACE timing: 0.502 (sec) -1 -2.8536045016E+01 2.092E-05 1.084 -2 -2.8536044978E+01 2.089E-05 0.955 +No.3 Exx outer loop. ACE timing: 0.581 (sec) +1 -2.8536045016E+01 2.092E-05 1.111 +2 -2.8536044978E+01 2.089E-05 0.960 3 -2.8536044991E+01 4.092E-06 0.952 -4 -2.8536045023E+01 2.575E-06 0.938 -5 -2.8536044963E+01 4.839E-07 0.962 +4 -2.8536045023E+01 2.575E-06 0.949 +5 -2.8536044963E+01 4.839E-07 0.937 Total number of SCF: 5 Exx outer loop error: 6.2460913197e-06 -No.4 Exx outer loop. ACE timing: 0.502 (sec) -1 -2.8536045025E+01 3.383E-06 1.103 -2 -2.8536044924E+01 3.424E-06 0.929 -3 -2.8536044977E+01 6.761E-07 0.914 +No.4 Exx outer loop. ACE timing: 0.581 (sec) +1 -2.8536045025E+01 3.383E-06 1.212 +2 -2.8536044924E+01 3.424E-06 0.951 +3 -2.8536044977E+01 6.761E-07 0.940 Total number of SCF: 3 Exx outer loop error: 7.4715607989e-07 -No.5 Exx outer loop. ACE timing: 0.500 (sec) -1 -2.8536045047E+01 5.230E-07 1.100 +No.5 Exx outer loop. ACE timing: 0.585 (sec) +1 -2.8536045047E+01 5.230E-07 1.118 Total number of SCF: 1 Exx outer loop error: 9.4484271962e-08 ==================================================================== @@ -169,14 +170,14 @@ Self and correction energy : -1.0163075610E+02 (Ha) Fermi level : 9.3060143105E-01 (Ha) RMS force : 3.8967210528E-01 (Ha/Bohr) Maximum force : 3.8967210528E-01 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.034 (sec) Pressure : 6.3327202639E+02 (GPa) Maximum stress : 7.8378800912E+02 (GPa) -Time for stress calculation : 0.938 (sec) +Time for stress calculation : 1.054 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 35.719 sec +Total walltime : 37.035 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/NaCl_PBE0/standard/NaCl_PBE0.refout b/tests/NaCl_PBE0/standard/NaCl_PBE0.refout index cd28cf51..98cd1f5c 100644 --- a/tests/NaCl_PBE0/standard/NaCl_PBE0.refout +++ b/tests/NaCl_PBE0/standard/NaCl_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:50:29 2023 * +* Start time: Mon Jun 24 19:49:36 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -103,58 +103,59 @@ Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 65.34 MB Estimated memory per processor : 1.36 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8524013781E+01 8.478E-02 0.407 -2 -2.8518462957E+01 5.933E-02 0.104 -3 -2.8512426539E+01 1.125E-02 0.101 -4 -2.8512349499E+01 3.410E-03 0.100 -5 -2.8512351791E+01 8.421E-04 0.099 +1 -2.8524013781E+01 8.478E-02 0.432 +2 -2.8518462957E+01 5.933E-02 0.103 +3 -2.8512426539E+01 1.125E-02 0.098 +4 -2.8512349499E+01 3.410E-03 0.097 +5 -2.8512351791E+01 8.421E-04 0.095 Total number of SCF: 5 -No.1 Exx outer loop. ACE timing: 0.172 (sec) -1 -2.8535673070E+01 1.428E-03 0.112 -2 -2.8535697327E+01 9.678E-04 0.102 -3 -2.8535697219E+01 5.009E-04 0.102 +No.1 Exx outer loop. ACE timing: 0.145 (sec) +1 -2.8535673070E+01 1.428E-03 0.108 +2 -2.8535697327E+01 9.678E-04 0.100 +3 -2.8535697219E+01 5.009E-04 0.099 4 -2.8535696621E+01 1.966E-04 0.100 -5 -2.8535696589E+01 1.142E-04 0.100 -6 -2.8535696586E+01 4.166E-05 0.102 -7 -2.8535696612E+01 5.024E-06 0.098 -8 -2.8535696565E+01 1.544E-06 0.098 -9 -2.8535696566E+01 3.115E-07 0.097 +5 -2.8535696589E+01 1.142E-04 0.099 +6 -2.8535696586E+01 4.166E-05 0.100 +7 -2.8535696612E+01 5.024E-06 0.097 +8 -2.8535696565E+01 1.544E-06 0.096 +9 -2.8535696566E+01 3.115E-07 0.095 Total number of SCF: 9 Exx outer loop error: 5.4980683715e-04 -No.2 Exx outer loop. ACE timing: 0.073 (sec) -1 -2.8535715411E+01 1.630E-04 0.110 -2 -2.8535715587E+01 1.348E-04 0.100 -3 -2.8535715557E+01 3.656E-05 0.100 -4 -2.8535715565E+01 4.024E-06 0.101 -5 -2.8535715597E+01 2.751E-06 0.098 -6 -2.8535715630E+01 4.787E-07 0.096 +No.2 Exx outer loop. ACE timing: 0.075 (sec) +1 -2.8535715411E+01 1.630E-04 0.106 +2 -2.8535715587E+01 1.348E-04 0.098 +3 -2.8535715557E+01 3.656E-05 0.098 +4 -2.8535715565E+01 4.024E-06 0.096 +5 -2.8535715597E+01 2.751E-06 0.097 +6 -2.8535715630E+01 4.787E-07 0.094 Total number of SCF: 6 Exx outer loop error: 5.5145514153e-05 -No.3 Exx outer loop. ACE timing: 0.073 (sec) -1 -2.8535715650E+01 2.260E-05 0.109 -2 -2.8535715690E+01 1.971E-05 0.099 -3 -2.8535715719E+01 4.650E-06 0.101 -4 -2.8535715729E+01 2.549E-06 0.099 -5 -2.8535715729E+01 3.420E-07 0.125 +No.3 Exx outer loop. ACE timing: 0.075 (sec) +1 -2.8535715650E+01 2.260E-05 0.106 +2 -2.8535715690E+01 1.971E-05 0.098 +3 -2.8535715719E+01 4.650E-06 0.096 +4 -2.8535715729E+01 2.549E-06 0.096 +5 -2.8535715729E+01 3.420E-07 0.094 Total number of SCF: 5 Exx outer loop error: 6.0498432422e-06 -No.4 Exx outer loop. ACE timing: 0.074 (sec) -1 -2.8535715871E+01 3.706E-06 0.108 -2 -2.8535715680E+01 3.235E-06 0.098 -3 -2.8535715710E+01 8.590E-07 0.096 +No.4 Exx outer loop. ACE timing: 0.075 (sec) +1 -2.8535715871E+01 3.706E-06 0.104 +2 -2.8535715680E+01 3.235E-06 0.097 +3 -2.8535715710E+01 8.590E-07 0.094 Total number of SCF: 3 Exx outer loop error: 6.9548194381e-07 -No.5 Exx outer loop. ACE timing: 0.073 (sec) -1 -2.8535715750E+01 5.293E-07 0.116 +No.5 Exx outer loop. ACE timing: 0.075 (sec) +1 -2.8535715750E+01 5.293E-07 0.102 Total number of SCF: 1 Exx outer loop error: 1.0542816131e-07 ==================================================================== @@ -169,14 +170,14 @@ Self and correction energy : -1.0166013913E+02 (Ha) Fermi level : 9.2570343570E-01 (Ha) RMS force : 3.8969118547E-01 (Ha/Bohr) Maximum force : 3.8969118547E-01 (Ha/Bohr) -Time for force calculation : 0.027 (sec) +Time for force calculation : 0.020 (sec) Pressure : 6.5900629639E+02 (GPa) Maximum stress : 8.1000303960E+02 (GPa) -Time for stress calculation : 0.263 (sec) +Time for stress calculation : 0.266 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.251 sec +Total walltime : 4.222 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout index cd9c78f3..9700fe39 100644 --- a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout +++ b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:30:02 2023 * +* Start time: Mon Jun 24 20:03:05 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,49 +85,50 @@ Pseudocharge radii of atom type 2 : 6.61 0.16 6.52 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.77 GB Estimated memory per processor : 40.24 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2910890368E+01 2.0000E+00 1.127E-01 14.302 -2 -6.2929904118E+01 2.0000E+00 1.071E-01 6.294 -3 -6.2948623481E+01 2.0000E+00 3.401E-02 5.453 -4 -6.2950078999E+01 2.0000E+00 2.554E-02 6.162 -5 -6.2950690920E+01 2.0000E+00 2.246E-02 5.403 -6 -6.2951195094E+01 2.0000E+00 1.326E-02 5.742 -7 -6.2951312859E+01 2.0000E+00 3.508E-03 4.903 -8 -6.2951340618E+01 2.0000E+00 1.411E-03 4.725 -9 -6.2951343765E+01 2.0000E+00 8.402E-04 4.615 -10 -6.2951345257E+01 2.0000E+00 4.082E-04 4.547 -11 -6.2951345355E+01 2.0000E+00 8.613E-05 3.978 -12 -6.2951345397E+01 2.0000E+00 5.434E-05 3.705 -13 -6.2951345354E+01 2.0000E+00 1.450E-05 3.598 -14 -6.2951345408E+01 2.0000E+00 9.946E-06 3.427 -15 -6.2951345317E+01 2.0000E+00 5.166E-06 3.422 -16 -6.2951345315E+01 2.0000E+00 2.391E-06 3.170 -17 -6.2951345329E+01 2.0000E+00 1.321E-06 3.236 -18 -6.2951345375E+01 2.0000E+00 5.609E-07 3.172 +1 -6.2910924269E+01 2.0000E+00 1.129E-01 14.446 +2 -6.2929928854E+01 2.0000E+00 1.068E-01 5.622 +3 -6.2948641552E+01 2.0000E+00 3.387E-02 5.578 +4 -6.2950081701E+01 2.0000E+00 2.551E-02 5.716 +5 -6.2950691908E+01 2.0000E+00 2.235E-02 5.411 +6 -6.2951196643E+01 2.0000E+00 1.323E-02 4.930 +7 -6.2951312891E+01 2.0000E+00 3.505E-03 4.698 +8 -6.2951340596E+01 2.0000E+00 1.417E-03 4.709 +9 -6.2951343762E+01 2.0000E+00 8.493E-04 4.520 +10 -6.2951345244E+01 2.0000E+00 4.275E-04 4.388 +11 -6.2951345330E+01 2.0000E+00 8.725E-05 3.929 +12 -6.2951345380E+01 2.0000E+00 5.428E-05 3.578 +13 -6.2951345340E+01 2.0000E+00 1.441E-05 3.580 +14 -6.2951345401E+01 2.0000E+00 9.820E-06 3.407 +15 -6.2951345313E+01 2.0000E+00 5.107E-06 3.361 +16 -6.2951345320E+01 2.0000E+00 2.450E-06 3.180 +17 -6.2951345323E+01 2.0000E+00 1.309E-06 3.215 +18 -6.2951345369E+01 2.0000E+00 5.081E-07 3.158 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.2951345375E+01 (Ha/atom) -Total free energy : -1.8885403612E+02 (Ha) -Band structure energy : -3.3094843880E+01 (Ha) -Exchange correlation energy : -2.7768505620E+01 (Ha) +Free energy per atom : -6.2951345369E+01 (Ha/atom) +Total free energy : -1.8885403611E+02 (Ha) +Band structure energy : -3.3094848484E+01 (Ha) +Exchange correlation energy : -2.7768505398E+01 (Ha) Self and correction energy : -2.6483206126E+02 (Ha) --Entropy*kb*T : -6.7057847513E-12 (Ha) -Fermi level : -2.1775042988E-01 (Ha) -RMS force : 1.0914800953E-02 (Ha/Bohr) -Maximum force : 1.9679844694E-02 (Ha/Bohr) -Time for force calculation : 0.389 (sec) -Maximum stress : 4.7125429178E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.7899498490E+05 (GPa) -Time for stress calculation : 0.413 (sec) +-Entropy*kb*T : -6.7058103078E-12 (Ha) +Fermi level : -2.1775059848E-01 (Ha) +RMS force : 1.0914965440E-02 (Ha/Bohr) +Maximum force : 1.9680005893E-02 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Maximum stress : 4.4787699255E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5523369659E+05 (GPa) +Time for stress calculation : 0.408 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 96.082 sec +Total walltime : 95.538 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic index f508f328..1718685a 100644 --- a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic +++ b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic @@ -6,16 +6,16 @@ Fractional coordinates of Ni: Fractional coordinates of Cl: 1.7341665327 0.3333333333 0.3333333333 1.9050239348 0.6666666667 0.6666666667 -Total free energy (Ha): -1.888540361242988E+02 +Total free energy (Ha): -1.888540361076246E+02 Atomic forces (Ha/Bohr): - -3.8613357462E-03 6.5540854922E-04 5.1530489179E-04 - -9.1018829796E-03 3.9118137438E-04 -2.6846784212E-04 - 1.9652939558E-02 9.9866180593E-04 -2.4683704966E-04 + -3.8614627559E-03 6.5556562232E-04 5.1534726275E-04 + -9.1020598510E-03 3.9116250018E-04 -2.6849165841E-04 + 1.9653100283E-02 9.9867087939E-04 -2.4685560434E-04 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 2.0208805745E-02 - 6.4784321273E-03 - 4.9631107460E-03 + 2.0208809576E-02 + 6.4784305600E-03 + 4.9631086138E-03 Stress (Ha/Bohr): - 4.7125429178E+02 + 4.4787699255E+02 Stress equiv. to all periodic (GPa): - 1.4474190814E+03 + 1.3756176154E+03 diff --git a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout index c1054b3c..915b01e1 100644 --- a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout +++ b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:04:37 2023 * +* Start time: Mon Jun 24 19:45:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,48 +85,49 @@ Pseudocharge radii of atom type 2 : 6.88 0.16 6.78 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.58 GB Estimated memory per processor : 33.72 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2925842594E+01 2.0000E+00 8.649E-02 9.699 -2 -6.2940327951E+01 2.0000E+00 6.471E-02 3.685 -3 -6.2950138014E+01 2.0000E+00 2.685E-02 3.741 -4 -6.2950692000E+01 2.0000E+00 2.118E-02 3.541 -5 -6.2951011863E+01 2.0000E+00 1.320E-02 3.528 -6 -6.2951276935E+01 2.0000E+00 7.127E-03 3.322 -7 -6.2951324562E+01 2.0000E+00 2.448E-03 2.991 -8 -6.2951335793E+01 2.0000E+00 7.873E-04 3.175 -9 -6.2951336748E+01 2.0000E+00 4.066E-04 2.984 -10 -6.2951337078E+01 2.0000E+00 1.366E-04 2.647 -11 -6.2951337198E+01 2.0000E+00 5.298E-05 2.765 -12 -6.2951337102E+01 2.0000E+00 2.669E-05 2.524 -13 -6.2951337216E+01 2.0000E+00 1.420E-05 2.697 -14 -6.2951337083E+01 2.0000E+00 6.983E-06 2.358 -15 -6.2951337094E+01 2.0000E+00 3.016E-06 2.298 -16 -6.2951337099E+01 2.0000E+00 1.112E-06 2.301 -17 -6.2951337123E+01 2.0000E+00 6.414E-07 2.198 +1 -6.2925840757E+01 2.0000E+00 8.703E-02 9.685 +2 -6.2940311318E+01 2.0000E+00 6.472E-02 3.714 +3 -6.2950139476E+01 2.0000E+00 2.697E-02 3.641 +4 -6.2950691311E+01 2.0000E+00 2.132E-02 3.569 +5 -6.2951012896E+01 2.0000E+00 1.317E-02 3.584 +6 -6.2951277387E+01 2.0000E+00 7.085E-03 3.270 +7 -6.2951324559E+01 2.0000E+00 2.446E-03 2.997 +8 -6.2951335822E+01 2.0000E+00 7.823E-04 3.184 +9 -6.2951336749E+01 2.0000E+00 4.035E-04 2.942 +10 -6.2951337049E+01 2.0000E+00 1.397E-04 2.665 +11 -6.2951337204E+01 2.0000E+00 5.251E-05 2.724 +12 -6.2951337070E+01 2.0000E+00 2.716E-05 7.350 +13 -6.2951337218E+01 2.0000E+00 1.464E-05 2.750 +14 -6.2951337086E+01 2.0000E+00 6.962E-06 2.347 +15 -6.2951337090E+01 2.0000E+00 3.063E-06 2.329 +16 -6.2951337095E+01 2.0000E+00 1.158E-06 2.305 +17 -6.2951337128E+01 2.0000E+00 6.283E-07 2.159 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.2951337123E+01 (Ha/atom) -Total free energy : -1.8885401137E+02 (Ha) -Band structure energy : -3.3094819502E+01 (Ha) -Exchange correlation energy : -2.7768520357E+01 (Ha) +Free energy per atom : -6.2951337128E+01 (Ha/atom) +Total free energy : -1.8885401138E+02 (Ha) +Band structure energy : -3.3094823487E+01 (Ha) +Exchange correlation energy : -2.7768520624E+01 (Ha) Self and correction energy : -2.6483206584E+02 (Ha) --Entropy*kb*T : -9.2493677784E-12 (Ha) -Fermi level : -2.2567742476E-01 (Ha) -RMS force : 1.0915819225E-02 (Ha/Bohr) -Maximum force : 1.9681019678E-02 (Ha/Bohr) -Time for force calculation : 0.328 (sec) -Maximum stress : 1.7021666004E+260 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.7301259199E+263 (GPa) -Time for stress calculation : 0.414 (sec) +-Entropy*kb*T : -9.2493581856E-12 (Ha) +Fermi level : -2.2567753529E-01 (Ha) +RMS force : 1.0916205348E-02 (Ha/Bohr) +Maximum force : 1.9680719665E-02 (Ha/Bohr) +Time for force calculation : 0.333 (sec) +Maximum stress : 2.0043734545E+287 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 2.0372967405E+290 (GPa) +Time for stress calculation : 0.378 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 60.588 sec +Total walltime : 65.549 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic index 01fccdd9..3b8934b8 100644 --- a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic +++ b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic @@ -6,16 +6,16 @@ Fractional coordinates of Ni: Fractional coordinates of Cl: 1.7341665327 0.3333333333 0.3333333333 1.9050239348 0.6666666667 0.6666666667 -Total free energy (Ha): -1.888540113697613E+02 +Total free energy (Ha): -1.888540113849991E+02 Atomic forces (Ha/Bohr): - -3.8615746761E-03 6.5655161393E-04 5.1537048297E-04 - -9.1033069857E-03 3.9138419615E-04 -2.6904941490E-04 - 1.9654157093E-02 9.9798319448E-04 -2.4632106807E-04 + -3.8628984942E-03 6.5652078046E-04 5.1535725841E-04 + -9.1034755342E-03 3.9144699686E-04 -2.6905848402E-04 + 1.9653861830E-02 9.9788707398E-04 -2.4629877439E-04 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 1.9348324025E-02 - 6.6873613039E-03 - 5.2013965634E-03 + 1.9348325252E-02 + 6.6873608696E-03 + 5.2013941945E-03 Stress (Ha/Bohr): --1.7021666004E+260 + 2.0043734545E+287 Stress equiv. to all periodic (GPa): --5.2280657387E+260 + 6.1562694173E+287 diff --git a/tests/O2_spin/high_accuracy/O2_spin.refout b/tests/O2_spin/high_accuracy/O2_spin.refout index 708831b7..ff499c68 100644 --- a/tests/O2_spin/high_accuracy/O2_spin.refout +++ b/tests/O2_spin/high_accuracy/O2_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:44:45 2023 * +* Start time: Mon Jun 24 20:01:09 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,51 +87,52 @@ Pseudocharge radii of atom type 1 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 11.78 GB Estimated memory per processor : 125.69 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5755533479E+01 5.8725E-11 3.213E-01 13.379 -2 -1.6400979825E+01 2.0000E+00 3.650E-01 6.415 -3 -1.6422573045E+01 2.0000E+00 1.736E-01 6.438 -4 -1.6426879757E+01 2.0000E+00 1.357E-01 6.801 -5 -1.6417306700E+01 2.0000E+00 7.028E-02 5.845 -6 -1.6416904114E+01 2.0000E+00 4.118E-02 6.574 -7 -1.6416694934E+01 2.0000E+00 1.707E-02 6.058 -8 -1.6416597566E+01 2.0000E+00 7.169E-03 6.299 -9 -1.6416562344E+01 2.0000E+00 3.229E-03 6.334 -10 -1.6416596778E+01 2.0000E+00 2.664E-03 6.176 -11 -1.6416663528E+01 2.0000E+00 4.580E-04 6.038 -12 -1.6416719473E+01 2.0000E+00 2.432E-04 6.268 -13 -1.6416748795E+01 2.0000E+00 1.280E-04 5.885 -14 -1.6416764018E+01 2.0000E+00 7.608E-05 5.419 -15 -1.6416766308E+01 2.0000E+00 2.976E-05 5.249 -16 -1.6416768366E+01 2.0000E+00 2.134E-05 4.994 -17 -1.6416768825E+01 2.0000E+00 9.580E-06 4.800 -18 -1.6416768947E+01 2.0000E+00 3.261E-06 4.293 -19 -1.6416768970E+01 2.0000E+00 4.183E-06 4.146 -20 -1.6416768980E+01 2.0000E+00 3.868E-06 4.366 -21 -1.6416768989E+01 2.0000E+00 3.067E-06 4.108 -22 -1.6416768993E+01 2.0000E+00 1.775E-06 4.191 -23 -1.6416768997E+01 2.0000E+00 6.361E-07 4.228 +1 -1.5756331764E+01 5.8735E-11 3.212E-01 15.331 +2 -1.6398772070E+01 2.0000E+00 3.661E-01 12.546 +3 -1.6419025308E+01 2.0000E+00 1.729E-01 6.680 +4 -1.6426742460E+01 2.0000E+00 1.352E-01 7.642 +5 -1.6417311557E+01 2.0000E+00 7.048E-02 6.610 +6 -1.6416890533E+01 2.0000E+00 4.128E-02 7.811 +7 -1.6416702332E+01 2.0000E+00 1.735E-02 7.017 +8 -1.6416598363E+01 2.0000E+00 7.262E-03 7.203 +9 -1.6416561359E+01 2.0000E+00 3.111E-03 7.178 +10 -1.6416594933E+01 2.0000E+00 2.549E-03 7.310 +11 -1.6416663670E+01 2.0000E+00 4.576E-04 7.200 +12 -1.6416719778E+01 2.0000E+00 2.415E-04 6.612 +13 -1.6416749379E+01 2.0000E+00 1.298E-04 6.520 +14 -1.6416763959E+01 2.0000E+00 7.595E-05 6.074 +15 -1.6416766308E+01 2.0000E+00 3.008E-05 5.909 +16 -1.6416768357E+01 2.0000E+00 2.127E-05 5.621 +17 -1.6416768814E+01 2.0000E+00 1.058E-05 5.423 +18 -1.6416768941E+01 2.0000E+00 3.670E-06 4.899 +19 -1.6416768970E+01 2.0000E+00 4.897E-06 4.859 +20 -1.6416768983E+01 2.0000E+00 4.484E-06 4.704 +21 -1.6416768991E+01 2.0000E+00 3.272E-06 4.814 +22 -1.6416769000E+01 2.0000E+00 1.326E-06 4.767 +23 -1.6416768994E+01 2.0000E+00 6.577E-07 4.666 Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416768997E+01 (Ha/atom) -Total free energy : -3.2833537993E+01 (Ha) -Band structure energy : -6.6924562760E+00 (Ha) -Exchange correlation energy : -7.9295444826E+00 (Ha) +Free energy per atom : -1.6416768994E+01 (Ha/atom) +Total free energy : -3.2833537987E+01 (Ha) +Band structure energy : -6.6924574706E+00 (Ha) +Exchange correlation energy : -7.9295449977E+00 (Ha) Self and correction energy : -4.8029877741E+01 (Ha) --Entropy*kb*T : -1.1553803084E-12 (Ha) -Fermi level : -2.6496550021E-01 (Ha) -RMS force : 1.6131961826E-01 (Ha/Bohr) -Maximum force : 1.6131961826E-01 (Ha/Bohr) -Time for force calculation : 0.083 (sec) +-Entropy*kb*T : -1.1554072475E-12 (Ha) +Fermi level : -2.6496558846E-01 (Ha) +RMS force : 1.6131931995E-01 (Ha/Bohr) +Maximum force : 1.6131931995E-01 (Ha/Bohr) +Time for force calculation : 0.088 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 139.018 sec +Total walltime : 164.149 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin/high_accuracy/O2_spin.refstatic b/tests/O2_spin/high_accuracy/O2_spin.refstatic index 26da6c54..39086902 100644 --- a/tests/O2_spin/high_accuracy/O2_spin.refstatic +++ b/tests/O2_spin/high_accuracy/O2_spin.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of O: 0.4285714286 0.5000000000 0.5000000000 0.5714285714 0.5000000000 0.5000000000 -Total free energy (Ha): -3.283353799340845E+01 +Total free energy (Ha): -3.283353798721586E+01 Atomic forces (Ha/Bohr): - 1.6131961826E-01 -3.2367841002E-08 4.3851516957E-08 - -1.6131961826E-01 3.2367841002E-08 -4.3851516957E-08 + 1.6131931995E-01 -4.3517506766E-08 2.4423168818E-08 + -1.6131931995E-01 4.3517506766E-08 -2.4423168818E-08 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 8.9897622721E-01 - 8.9896762973E-01 + 8.9897702424E-01 + 8.9896673705E-01 diff --git a/tests/O2_spin/standard/O2_spin.refout b/tests/O2_spin/standard/O2_spin.refout index b1ca2c65..e591264b 100644 --- a/tests/O2_spin/standard/O2_spin.refout +++ b/tests/O2_spin/standard/O2_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:33 2023 * +* Start time: Mon Jun 24 19:43:11 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,45 +87,46 @@ Pseudocharge radii of atom type 1 : 7.00 7.00 7.00 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.31 GB Estimated memory per processor : 27.93 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6390690038E+01 2.0000E+00 1.182E-01 1.805 -2 -1.6415578344E+01 2.0000E+00 7.357E-02 0.673 -3 -1.6421315265E+01 2.0000E+00 1.116E-01 0.660 -4 -1.6416699357E+01 2.0000E+00 1.061E-02 0.655 -5 -1.6416744101E+01 2.0000E+00 3.998E-03 0.668 -6 -1.6416744428E+01 2.0000E+00 1.135E-03 0.659 -7 -1.6416747797E+01 2.0000E+00 5.342E-04 0.643 -8 -1.6416753458E+01 2.0000E+00 3.067E-04 0.642 -9 -1.6416762777E+01 2.0000E+00 1.165E-04 0.645 -10 -1.6416768991E+01 2.0000E+00 7.359E-05 0.632 -11 -1.6416775694E+01 2.0000E+00 3.606E-05 0.603 -12 -1.6416777654E+01 2.0000E+00 1.797E-05 0.596 -13 -1.6416778664E+01 2.0000E+00 6.907E-06 0.598 -14 -1.6416778954E+01 2.0000E+00 3.616E-06 0.539 -15 -1.6416779043E+01 2.0000E+00 2.397E-06 0.587 -16 -1.6416779145E+01 2.0000E+00 1.426E-06 0.505 -17 -1.6416779160E+01 2.0000E+00 5.750E-07 0.503 +1 -1.6390775261E+01 2.0000E+00 1.182E-01 1.968 +2 -1.6415574314E+01 2.0000E+00 7.363E-02 0.778 +3 -1.6421324193E+01 2.0000E+00 1.117E-01 0.732 +4 -1.6416699531E+01 2.0000E+00 1.060E-02 0.728 +5 -1.6416744180E+01 2.0000E+00 3.997E-03 0.730 +6 -1.6416744508E+01 2.0000E+00 1.135E-03 0.728 +7 -1.6416747810E+01 2.0000E+00 5.337E-04 0.715 +8 -1.6416753443E+01 2.0000E+00 3.058E-04 0.712 +9 -1.6416762743E+01 2.0000E+00 1.162E-04 0.698 +10 -1.6416768948E+01 2.0000E+00 7.355E-05 0.706 +11 -1.6416775674E+01 2.0000E+00 3.599E-05 0.673 +12 -1.6416777645E+01 2.0000E+00 1.799E-05 0.669 +13 -1.6416778659E+01 2.0000E+00 6.894E-06 0.630 +14 -1.6416778953E+01 2.0000E+00 3.619E-06 0.624 +15 -1.6416779042E+01 2.0000E+00 2.402E-06 0.619 +16 -1.6416779145E+01 2.0000E+00 1.429E-06 0.565 +17 -1.6416779159E+01 2.0000E+00 5.668E-07 0.564 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416779160E+01 (Ha/atom) -Total free energy : -3.2833558320E+01 (Ha) -Band structure energy : -6.6922880267E+00 (Ha) -Exchange correlation energy : -7.9296434954E+00 (Ha) +Free energy per atom : -1.6416779159E+01 (Ha/atom) +Total free energy : -3.2833558319E+01 (Ha) +Band structure energy : -6.6922878854E+00 (Ha) +Exchange correlation energy : -7.9296435334E+00 (Ha) Self and correction energy : -4.8031012676E+01 (Ha) --Entropy*kb*T : -3.4529235015E-13 (Ha) -Fermi level : -2.6618513758E-01 (Ha) -RMS force : 1.6125370121E-01 (Ha/Bohr) -Maximum force : 1.6125370121E-01 (Ha/Bohr) +-Entropy*kb*T : -3.4531516294E-13 (Ha) +Fermi level : -2.6618505762E-01 (Ha) +RMS force : 1.6125371393E-01 (Ha/Bohr) +Maximum force : 1.6125371393E-01 (Ha/Bohr) Time for force calculation : 0.018 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.132 sec +Total walltime : 13.378 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin/standard/O2_spin.refstatic b/tests/O2_spin/standard/O2_spin.refstatic index c6e38d27..4379d042 100644 --- a/tests/O2_spin/standard/O2_spin.refstatic +++ b/tests/O2_spin/standard/O2_spin.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of O: 0.4285714286 0.5000000000 0.5000000000 0.5714285714 0.5000000000 0.5000000000 -Total free energy (Ha): -3.283355831984524E+01 +Total free energy (Ha): -3.283355831868535E+01 Atomic forces (Ha/Bohr): - 1.6125370121E-01 2.0188868794E-07 8.2880066149E-08 - -1.6125370121E-01 -2.0188868794E-07 -8.2880066149E-08 + 1.6125371393E-01 2.0260410790E-07 8.3193052864E-08 + -1.6125371393E-01 -2.0260410790E-07 -8.3193052864E-08 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 9.4106267935E-01 - 9.4177328216E-01 + 9.4106264855E-01 + 9.4177329814E-01 diff --git a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout index 267dc9c2..1d9e4c18 100644 --- a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout +++ b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:42:12 2023 * +* Start time: Mon Jun 24 19:57:33 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -84,6 +84,7 @@ NP_BAND_PARAL: 12 NP_DOMAIN_PARAL: 2 2 2 NP_DOMAIN_PHI_PARAL: 4 4 6 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -100,152 +101,136 @@ Pseudocharge radii of atom type 1 : 6.72 6.72 6.72 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 18.11 GB Estimated memory per processor : 193.23 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6405536795E+01 2.0000E+00 1.125E-01 3.391 -2 -1.6454095751E+01 2.0000E+00 8.758E-02 1.365 -3 -1.6457938067E+01 2.0000E+00 3.963E-02 1.269 -4 -1.6458887947E+01 2.0000E+00 1.266E-02 1.283 -5 -1.6458932674E+01 2.0000E+00 5.921E-03 1.276 -6 -1.6458948163E+01 2.0000E+00 1.731E-03 1.271 -7 -1.6458951606E+01 2.0000E+00 1.065E-03 1.305 -8 -1.6458959607E+01 2.0000E+00 4.240E-04 1.250 +1 -1.6405764316E+01 2.0000E+00 1.125E-01 3.342 +2 -1.6454071431E+01 2.0000E+00 8.756E-02 1.381 +3 -1.6457938300E+01 2.0000E+00 3.941E-02 1.284 +4 -1.6458888201E+01 2.0000E+00 1.265E-02 1.308 +5 -1.6458932800E+01 2.0000E+00 5.909E-03 1.342 +6 -1.6458948340E+01 2.0000E+00 1.729E-03 1.276 +7 -1.6458951825E+01 2.0000E+00 1.060E-03 1.331 +8 -1.6458959768E+01 2.0000E+00 4.229E-04 1.318 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 1.713 (sec) -1 -1.6297960945E+01 2.0000E+00 4.695E-03 2.094 -2 -1.6298397749E+01 2.0000E+00 1.027E-02 1.959 -3 -1.6298414364E+01 2.0000E+00 1.175E-02 2.014 -4 -1.6298311247E+01 2.0000E+00 3.267E-03 1.988 -5 -1.6298300833E+01 2.0000E+00 1.170E-03 1.969 -6 -1.6298306038E+01 2.0000E+00 6.021E-04 2.002 -7 -1.6298317306E+01 2.0000E+00 4.897E-04 1.937 -8 -1.6298327049E+01 2.0000E+00 5.003E-04 2.013 -9 -1.6298338889E+01 2.0000E+00 1.407E-04 1.940 -10 -1.6298341651E+01 2.0000E+00 1.161E-04 1.947 -11 -1.6298351138E+01 2.0000E+00 7.914E-05 1.961 -12 -1.6298359334E+01 2.0000E+00 6.479E-05 1.704 -13 -1.6298359260E+01 2.0000E+00 6.160E-05 1.817 -14 -1.6298359957E+01 2.0000E+00 5.588E-05 1.876 -15 -1.6298361503E+01 2.0000E+00 3.440E-05 1.894 -16 -1.6298363316E+01 2.0000E+00 2.090E-05 2.278 -17 -1.6298363623E+01 2.0000E+00 9.189E-06 1.796 -18 -1.6298363747E+01 2.0000E+00 6.449E-06 1.775 -19 -1.6298363875E+01 2.0000E+00 2.807E-06 1.790 -20 -1.6298363927E+01 2.0000E+00 2.247E-06 1.695 -21 -1.6298363953E+01 2.0000E+00 4.443E-06 1.677 -22 -1.6298363960E+01 2.0000E+00 2.769E-06 1.594 -23 -1.6298363958E+01 2.0000E+00 2.938E-06 1.659 -24 -1.6298363964E+01 2.0000E+00 1.629E-06 1.710 -25 -1.6298363959E+01 2.0000E+00 1.269E-06 1.769 -26 -1.6298363957E+01 2.0000E+00 9.450E-07 1.627 -Total number of SCF: 26 -Exx outer loop error: 4.1912237519e-04 +No.1 Exx outer loop. ACE timing: 1.773 (sec) +1 -1.6297967905E+01 2.0000E+00 4.695E-03 2.094 +2 -1.6298404687E+01 2.0000E+00 1.027E-02 1.966 +3 -1.6298421418E+01 2.0000E+00 1.175E-02 2.089 +4 -1.6298318142E+01 2.0000E+00 3.272E-03 2.010 +5 -1.6298307588E+01 2.0000E+00 1.176E-03 1.975 +6 -1.6298312677E+01 2.0000E+00 6.047E-04 2.022 +7 -1.6298323974E+01 2.0000E+00 4.927E-04 1.950 +8 -1.6298333907E+01 2.0000E+00 5.004E-04 2.003 +9 -1.6298345498E+01 2.0000E+00 1.409E-04 1.945 +10 -1.6298348173E+01 2.0000E+00 1.166E-04 1.978 +11 -1.6298357698E+01 2.0000E+00 7.989E-05 1.963 +12 -1.6298366100E+01 2.0000E+00 6.549E-05 1.724 +13 -1.6298366173E+01 2.0000E+00 5.893E-05 1.856 +14 -1.6298367579E+01 2.0000E+00 4.447E-05 1.868 +15 -1.6298369894E+01 2.0000E+00 2.064E-05 1.821 +16 -1.6298370510E+01 2.0000E+00 1.379E-05 1.814 +17 -1.6298370735E+01 2.0000E+00 1.864E-05 1.734 +18 -1.6298370745E+01 2.0000E+00 2.009E-05 1.737 +19 -1.6298370736E+01 2.0000E+00 1.534E-05 1.792 +20 -1.6298370727E+01 2.0000E+00 4.613E-06 1.748 +21 -1.6298370778E+01 2.0000E+00 2.874E-06 1.740 +22 -1.6298370799E+01 2.0000E+00 2.222E-06 1.776 +23 -1.6298370816E+01 2.0000E+00 2.203E-06 1.712 +24 -1.6298370823E+01 2.0000E+00 7.886E-07 1.683 +Total number of SCF: 24 +Exx outer loop error: 4.1918409235e-04 -No.2 Exx outer loop. ACE timing: 1.622 (sec) -1 -1.6298444945E+01 2.0000E+00 3.176E-04 1.914 -2 -1.6298449716E+01 2.0000E+00 1.001E-03 1.910 -3 -1.6298445691E+01 2.0000E+00 9.636E-04 1.874 -4 -1.6298446539E+01 2.0000E+00 9.239E-04 1.883 -5 -1.6298447262E+01 2.0000E+00 9.118E-04 1.888 -6 -1.6298446900E+01 2.0000E+00 8.758E-04 1.869 -7 -1.6298446281E+01 2.0000E+00 9.184E-04 1.924 -8 -1.6298446195E+01 2.0000E+00 8.836E-04 1.943 -9 -1.6298449073E+01 2.0000E+00 8.756E-04 1.990 -10 -1.6298437379E+01 2.0000E+00 1.111E-03 1.956 -11 -1.6298433271E+01 2.0000E+00 3.593E-04 1.880 -12 -1.6298435485E+01 2.0000E+00 3.201E-04 1.905 -13 -1.6298433251E+01 2.0000E+00 2.732E-04 1.867 -14 -1.6298432890E+01 2.0000E+00 2.103E-04 1.986 -15 -1.6298440953E+01 2.0000E+00 1.583E-04 1.926 -16 -1.6298442430E+01 2.0000E+00 8.004E-05 1.887 -17 -1.6298443896E+01 2.0000E+00 8.718E-05 1.874 -18 -1.6298444646E+01 2.0000E+00 3.767E-05 1.845 -19 -1.6298445814E+01 2.0000E+00 3.123E-05 1.887 -20 -1.6298447485E+01 2.0000E+00 1.862E-05 1.882 -21 -1.6298448485E+01 2.0000E+00 1.624E-05 1.846 -22 -1.6298449168E+01 2.0000E+00 9.339E-06 1.825 -23 -1.6298449625E+01 2.0000E+00 5.226E-06 1.795 -24 -1.6298449749E+01 2.0000E+00 3.316E-06 1.831 -25 -1.6298449867E+01 2.0000E+00 2.104E-06 1.734 -26 -1.6298449873E+01 2.0000E+00 2.240E-06 1.670 -27 -1.6298449869E+01 2.0000E+00 3.252E-06 1.667 -28 -1.6298449879E+01 2.0000E+00 2.094E-06 1.695 -29 -1.6298449882E+01 2.0000E+00 1.882E-06 1.573 -30 -1.6298449889E+01 2.0000E+00 1.827E-06 1.694 -31 -1.6298449892E+01 2.0000E+00 9.665E-07 1.654 -Total number of SCF: 31 -Exx outer loop error: 7.0095751928e-05 +No.2 Exx outer loop. ACE timing: 1.651 (sec) +1 -1.6298451806E+01 2.0000E+00 3.176E-04 1.894 +2 -1.6298456575E+01 2.0000E+00 1.001E-03 1.894 +3 -1.6298455506E+01 2.0000E+00 1.083E-03 1.903 +4 -1.6298455154E+01 2.0000E+00 7.752E-04 1.876 +5 -1.6298452795E+01 2.0000E+00 5.682E-04 1.846 +6 -1.6298451272E+01 2.0000E+00 4.380E-04 1.848 +7 -1.6298451292E+01 2.0000E+00 2.772E-04 1.834 +8 -1.6298452540E+01 2.0000E+00 2.712E-04 1.849 +9 -1.6298452404E+01 2.0000E+00 1.050E-04 1.866 +10 -1.6298454321E+01 2.0000E+00 2.074E-05 1.947 +11 -1.6298455953E+01 2.0000E+00 1.443E-05 1.816 +12 -1.6298456216E+01 2.0000E+00 7.826E-06 1.804 +13 -1.6298456401E+01 2.0000E+00 5.554E-06 1.798 +14 -1.6298456608E+01 2.0000E+00 3.388E-06 1.894 +15 -1.6298456641E+01 2.0000E+00 2.674E-06 1.748 +16 -1.6298456701E+01 2.0000E+00 1.523E-06 1.745 +17 -1.6298456729E+01 2.0000E+00 1.144E-06 1.727 +18 -1.6298456738E+01 2.0000E+00 1.250E-06 1.662 +19 -1.6298456740E+01 2.0000E+00 2.597E-06 1.678 +20 -1.6298456746E+01 2.0000E+00 9.170E-07 1.657 +Total number of SCF: 20 +Exx outer loop error: 7.0187592807e-05 -No.3 Exx outer loop. ACE timing: 1.641 (sec) -1 -1.6298451080E+01 2.0000E+00 4.279E-05 1.785 -2 -1.6298451179E+01 2.0000E+00 1.613E-04 1.806 -3 -1.6298451048E+01 2.0000E+00 1.775E-04 1.806 -4 -1.6298451088E+01 2.0000E+00 1.617E-04 1.808 -5 -1.6298451021E+01 2.0000E+00 1.371E-04 1.792 -6 -1.6298450931E+01 2.0000E+00 1.249E-04 1.705 -7 -1.6298450953E+01 2.0000E+00 1.265E-04 1.668 -8 -1.6298450952E+01 2.0000E+00 1.281E-04 1.780 -9 -1.6298450967E+01 2.0000E+00 1.284E-04 1.837 -10 -1.6298450065E+01 2.0000E+00 5.529E-05 1.827 -11 -1.6298449817E+01 2.0000E+00 1.635E-05 1.815 -12 -1.6298450015E+01 2.0000E+00 1.128E-05 1.824 -13 -1.6298450527E+01 2.0000E+00 6.663E-06 1.827 -14 -1.6298450868E+01 2.0000E+00 4.590E-06 1.761 -15 -1.6298450968E+01 2.0000E+00 3.100E-06 1.828 -16 -1.6298451071E+01 2.0000E+00 2.182E-06 1.801 -17 -1.6298451154E+01 2.0000E+00 1.257E-06 1.780 -18 -1.6298451180E+01 2.0000E+00 8.251E-07 1.653 -Total number of SCF: 18 -Exx outer loop error: 1.3261139001e-05 +No.3 Exx outer loop. ACE timing: 1.650 (sec) +1 -1.6298457938E+01 2.0000E+00 4.298E-05 1.829 +2 -1.6298458040E+01 2.0000E+00 1.615E-04 1.734 +3 -1.6298457999E+01 2.0000E+00 1.757E-04 1.790 +4 -1.6298458014E+01 2.0000E+00 1.635E-04 1.771 +5 -1.6298458027E+01 2.0000E+00 1.654E-04 1.811 +6 -1.6298458044E+01 2.0000E+00 1.640E-04 1.688 +7 -1.6298458044E+01 2.0000E+00 1.675E-04 1.838 +8 -1.6298458036E+01 2.0000E+00 1.596E-04 1.755 +9 -1.6298458015E+01 2.0000E+00 1.060E-04 1.809 +10 -1.6298457956E+01 2.0000E+00 6.385E-06 1.766 +11 -1.6298457963E+01 2.0000E+00 2.749E-06 1.781 +12 -1.6298458020E+01 2.0000E+00 1.657E-06 1.694 +13 -1.6298458028E+01 2.0000E+00 1.071E-06 1.684 +14 -1.6298458037E+01 2.0000E+00 8.683E-07 1.729 +Total number of SCF: 14 +Exx outer loop error: 1.3258184954e-05 -No.4 Exx outer loop. ACE timing: 1.636 (sec) -1 -1.6298451231E+01 2.0000E+00 8.044E-06 1.804 -2 -1.6298451230E+01 2.0000E+00 3.001E-05 1.714 -3 -1.6298451230E+01 2.0000E+00 3.427E-05 1.722 -4 -1.6298451216E+01 2.0000E+00 3.009E-05 1.737 -5 -1.6298451217E+01 2.0000E+00 3.034E-05 1.742 -6 -1.6298451218E+01 2.0000E+00 2.592E-05 1.746 -7 -1.6298451218E+01 2.0000E+00 1.503E-05 1.663 -8 -1.6298451231E+01 2.0000E+00 1.107E-05 1.694 -9 -1.6298451225E+01 2.0000E+00 2.241E-06 1.688 -10 -1.6298451241E+01 2.0000E+00 3.831E-07 1.616 -Total number of SCF: 10 -Exx outer loop error: 2.4061449548e-06 +No.4 Exx outer loop. ACE timing: 1.648 (sec) +1 -1.6298458074E+01 2.0000E+00 8.018E-06 1.817 +2 -1.6298458082E+01 2.0000E+00 3.000E-05 1.683 +3 -1.6298458077E+01 2.0000E+00 2.358E-05 1.722 +4 -1.6298458076E+01 2.0000E+00 2.590E-05 1.761 +5 -1.6298458075E+01 2.0000E+00 2.198E-05 1.686 +6 -1.6298458081E+01 2.0000E+00 2.191E-05 1.642 +7 -1.6298458088E+01 2.0000E+00 2.126E-05 1.690 +8 -1.6298458091E+01 2.0000E+00 1.664E-05 1.926 +9 -1.6298458092E+01 2.0000E+00 1.700E-05 2.044 +10 -1.6298458080E+01 2.0000E+00 4.300E-06 1.744 +11 -1.6298458082E+01 2.0000E+00 1.485E-06 1.678 +12 -1.6298458084E+01 2.0000E+00 8.712E-07 1.765 +Total number of SCF: 12 +Exx outer loop error: 2.4911215861e-06 -No.5 Exx outer loop. ACE timing: 1.639 (sec) -1 -1.6298451233E+01 2.0000E+00 1.690E-06 1.765 -2 -1.6298451239E+01 2.0000E+00 5.694E-06 1.612 -3 -1.6298451233E+01 2.0000E+00 1.346E-06 1.629 -4 -1.6298451229E+01 2.0000E+00 7.253E-07 1.629 +No.5 Exx outer loop. ACE timing: 1.637 (sec) +1 -1.6298458087E+01 2.0000E+00 1.967E-06 1.815 +2 -1.6298458086E+01 2.0000E+00 5.672E-06 1.741 +3 -1.6298458084E+01 2.0000E+00 3.453E-06 1.742 +4 -1.6298458082E+01 2.0000E+00 9.670E-07 1.669 Total number of SCF: 4 -Exx outer loop error: 5.3795859301e-07 +Exx outer loop error: 4.4152435397e-07 -No.6 Exx outer loop. ACE timing: 1.649 (sec) -1 -1.6298451237E+01 2.0000E+00 2.107E-06 1.746 -2 -1.6298451234E+01 2.0000E+00 2.215E-06 1.627 -3 -1.6298451240E+01 2.0000E+00 6.330E-07 1.589 -Total number of SCF: 3 -Exx outer loop error: 1.0394706751e-07 +No.6 Exx outer loop. ACE timing: 1.664 (sec) +1 -1.6298458088E+01 2.0000E+00 5.904E-07 1.789 +Total number of SCF: 1 +Exx outer loop error: 1.3278095290e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6298451032E+01 (Ha/atom) -Total free energy : -3.2596902063E+01 (Ha) -Band structure energy : -8.0210916741E+00 (Ha) -Exchange correlation energy : -7.8297367730E+00 (Ha) +Free energy per atom : -1.6298458062E+01 (Ha/atom) +Total free energy : -3.2596916124E+01 (Ha) +Band structure energy : -8.0211166910E+00 (Ha) +Exchange correlation energy : -7.8297514954E+00 (Ha) Self and correction energy : -4.8030169642E+01 (Ha) --Entropy*kb*T : -9.9775119631E-13 (Ha) -Fermi level : -1.2965538945E-01 (Ha) -RMS force : 3.0975945085E-02 (Ha/Bohr) -Maximum force : 3.0975945085E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +-Entropy*kb*T : -9.9775538256E-13 (Ha) +Fermi level : -1.2965513698E-01 (Ha) +RMS force : 3.0976333103E-02 (Ha/Bohr) +Maximum force : 3.0976333103E-02 (Ha/Bohr) +Time for force calculation : 0.032 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 190.305 sec +Total walltime : 160.231 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic index aadf345d..cf59e658 100644 --- a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic +++ b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of O: 0.5000000000 0.5000000000 0.4428355459 0.5000000000 0.5000000000 0.5571644541 -Total free energy (Ha): -3.259690206334940E+01 +Total free energy (Ha): -3.259691612380800E+01 Atomic forces (Ha/Bohr): - -2.1037776922E-08 5.4164706221E-09 3.0975945085E-02 - 2.1037776922E-08 -5.4164706221E-09 -3.0975945085E-02 + -5.1965536980E-08 -1.5783263735E-08 3.0976333103E-02 + 5.1965536980E-08 1.5783263735E-08 -3.0976333103E-02 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 8.7398764783E-01 - 8.7398943925E-01 + 8.7398629082E-01 + 8.7398754439E-01 diff --git a/tests/O2_spin_HSE/standard/O2_spin_HSE.refout b/tests/O2_spin_HSE/standard/O2_spin_HSE.refout index 4dab7030..91b2af64 100644 --- a/tests/O2_spin_HSE/standard/O2_spin_HSE.refout +++ b/tests/O2_spin_HSE/standard/O2_spin_HSE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:50:36 2023 * +* Start time: Mon Jun 24 19:42:13 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -84,6 +84,7 @@ NP_BAND_PARAL: 12 NP_DOMAIN_PARAL: 1 2 2 NP_DOMAIN_PHI_PARAL: 3 4 4 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -100,127 +101,125 @@ Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 3.91 GB Estimated memory per processor : 83.47 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6450101240E+01 2.0000E+00 1.173E-01 0.987 -2 -1.6457168978E+01 2.0000E+00 8.393E-02 0.350 -3 -1.6459296220E+01 2.0000E+00 1.848E-02 0.334 -4 -1.6459355784E+01 2.0000E+00 1.108E-02 0.345 -5 -1.6459373678E+01 2.0000E+00 3.708E-03 0.333 -6 -1.6459375935E+01 2.0000E+00 1.128E-03 0.337 -7 -1.6459381444E+01 2.0000E+00 4.093E-04 0.330 +1 -1.6450147338E+01 2.0000E+00 1.173E-01 1.046 +2 -1.6457169982E+01 2.0000E+00 8.393E-02 0.382 +3 -1.6459296829E+01 2.0000E+00 1.846E-02 0.366 +4 -1.6459355784E+01 2.0000E+00 1.107E-02 0.376 +5 -1.6459373757E+01 2.0000E+00 3.698E-03 0.363 +6 -1.6459375970E+01 2.0000E+00 1.127E-03 0.368 +7 -1.6459381472E+01 2.0000E+00 4.089E-04 0.380 Total number of SCF: 7 -No.1 Exx outer loop. ACE timing: 0.525 (sec) -1 -1.6298490884E+01 2.0000E+00 7.100E-03 0.591 -2 -1.6298718856E+01 2.0000E+00 9.421E-03 0.571 -3 -1.6298718349E+01 2.0000E+00 1.209E-02 0.580 -4 -1.6298667672E+01 2.0000E+00 1.233E-03 0.563 -5 -1.6298667610E+01 2.0000E+00 8.885E-04 0.571 -6 -1.6298683303E+01 2.0000E+00 2.393E-04 0.534 -7 -1.6298683646E+01 2.0000E+00 1.894E-04 0.558 -8 -1.6298684011E+01 2.0000E+00 8.578E-05 0.540 -9 -1.6298684916E+01 2.0000E+00 4.722E-05 0.552 -10 -1.6298686536E+01 2.0000E+00 3.364E-05 0.529 -11 -1.6298686828E+01 2.0000E+00 1.898E-05 0.528 -12 -1.6298687279E+01 2.0000E+00 1.112E-05 0.525 -13 -1.6298687565E+01 2.0000E+00 8.038E-06 0.528 -14 -1.6298687905E+01 2.0000E+00 3.986E-06 0.520 -15 -1.6298688015E+01 2.0000E+00 2.452E-06 0.511 -16 -1.6298688051E+01 2.0000E+00 1.821E-06 0.514 -17 -1.6298688082E+01 2.0000E+00 9.377E-07 0.503 +No.1 Exx outer loop. ACE timing: 0.554 (sec) +1 -1.6298509605E+01 2.0000E+00 7.100E-03 0.650 +2 -1.6298737567E+01 2.0000E+00 9.421E-03 0.674 +3 -1.6298737100E+01 2.0000E+00 1.210E-02 0.650 +4 -1.6298685889E+01 2.0000E+00 1.233E-03 0.669 +5 -1.6298685862E+01 2.0000E+00 8.887E-04 0.604 +6 -1.6298702018E+01 2.0000E+00 2.395E-04 0.609 +7 -1.6298702363E+01 2.0000E+00 1.895E-04 0.622 +8 -1.6298702685E+01 2.0000E+00 8.601E-05 0.603 +9 -1.6298703610E+01 2.0000E+00 4.728E-05 0.617 +10 -1.6298705242E+01 2.0000E+00 3.368E-05 0.593 +11 -1.6298705536E+01 2.0000E+00 1.901E-05 0.594 +12 -1.6298705988E+01 2.0000E+00 1.112E-05 0.589 +13 -1.6298706276E+01 2.0000E+00 8.053E-06 0.600 +14 -1.6298706621E+01 2.0000E+00 3.968E-06 0.584 +15 -1.6298706734E+01 2.0000E+00 2.418E-06 0.575 +16 -1.6298706770E+01 2.0000E+00 1.792E-06 0.577 +17 -1.6298706800E+01 2.0000E+00 9.304E-07 0.568 Total number of SCF: 17 -Exx outer loop error: 4.2152632204e-04 +Exx outer loop error: 4.2159935067e-04 -No.2 Exx outer loop. ACE timing: 0.442 (sec) -1 -1.6298770841E+01 2.0000E+00 4.927E-04 0.565 -2 -1.6298774021E+01 2.0000E+00 9.443E-04 0.556 -3 -1.6298767169E+01 2.0000E+00 9.316E-04 0.552 -4 -1.6298771734E+01 2.0000E+00 8.157E-04 0.577 -5 -1.6298772082E+01 2.0000E+00 6.389E-04 0.548 -6 -1.6298773381E+01 2.0000E+00 6.895E-04 0.566 -7 -1.6298772494E+01 2.0000E+00 4.695E-04 0.559 -8 -1.6298772673E+01 2.0000E+00 3.453E-04 0.555 -9 -1.6298771158E+01 2.0000E+00 1.834E-04 0.538 -10 -1.6298772401E+01 2.0000E+00 4.530E-05 0.542 -11 -1.6298773367E+01 2.0000E+00 2.928E-05 0.565 -12 -1.6298773942E+01 2.0000E+00 1.975E-05 0.535 -13 -1.6298774020E+01 2.0000E+00 1.231E-05 0.573 -14 -1.6298773996E+01 2.0000E+00 5.397E-06 0.524 -15 -1.6298774062E+01 2.0000E+00 3.919E-06 0.525 -16 -1.6298774133E+01 2.0000E+00 2.523E-06 0.517 -17 -1.6298774182E+01 2.0000E+00 2.072E-06 0.500 -18 -1.6298774196E+01 2.0000E+00 1.056E-06 0.503 -19 -1.6298774215E+01 2.0000E+00 5.807E-07 0.502 +No.2 Exx outer loop. ACE timing: 0.449 (sec) +1 -1.6298789563E+01 2.0000E+00 4.927E-04 0.640 +2 -1.6298792743E+01 2.0000E+00 9.444E-04 0.620 +3 -1.6298785954E+01 2.0000E+00 9.366E-04 0.620 +4 -1.6298790252E+01 2.0000E+00 8.109E-04 0.655 +5 -1.6298790684E+01 2.0000E+00 6.002E-04 0.619 +6 -1.6298791831E+01 2.0000E+00 6.757E-04 0.613 +7 -1.6298790753E+01 2.0000E+00 4.518E-04 0.605 +8 -1.6298790203E+01 2.0000E+00 3.919E-04 0.621 +9 -1.6298786703E+01 2.0000E+00 1.877E-04 0.620 +10 -1.6298790511E+01 2.0000E+00 5.260E-05 0.611 +11 -1.6298792111E+01 2.0000E+00 2.633E-05 0.605 +12 -1.6298792578E+01 2.0000E+00 2.070E-05 0.596 +13 -1.6298792741E+01 2.0000E+00 2.348E-05 0.591 +14 -1.6298792773E+01 2.0000E+00 1.103E-05 0.582 +15 -1.6298792757E+01 2.0000E+00 5.653E-06 0.575 +16 -1.6298792795E+01 2.0000E+00 4.437E-06 0.594 +17 -1.6298792888E+01 2.0000E+00 1.876E-06 0.597 +18 -1.6298792912E+01 2.0000E+00 1.931E-06 0.559 +19 -1.6298792929E+01 2.0000E+00 7.497E-07 0.571 Total number of SCF: 19 -Exx outer loop error: 6.9579071742e-05 +Exx outer loop error: 6.9553569292e-05 -No.3 Exx outer loop. ACE timing: 0.442 (sec) -1 -1.6298775426E+01 2.0000E+00 6.499E-05 0.530 -2 -1.6298775493E+01 2.0000E+00 1.539E-04 0.527 -3 -1.6298775336E+01 2.0000E+00 1.793E-04 0.561 -4 -1.6298775464E+01 2.0000E+00 1.395E-04 0.519 -5 -1.6298775455E+01 2.0000E+00 1.469E-04 0.546 -6 -1.6298775381E+01 2.0000E+00 1.174E-04 0.511 -7 -1.6298775320E+01 2.0000E+00 1.090E-04 0.524 -8 -1.6298775268E+01 2.0000E+00 1.016E-04 0.508 -9 -1.6298775264E+01 2.0000E+00 9.995E-05 0.530 -10 -1.6298774803E+01 2.0000E+00 6.001E-05 0.533 -11 -1.6298774913E+01 2.0000E+00 1.425E-05 0.528 -12 -1.6298775024E+01 2.0000E+00 9.800E-06 0.530 -13 -1.6298775166E+01 2.0000E+00 6.831E-06 0.516 -14 -1.6298775248E+01 2.0000E+00 4.824E-06 0.512 -15 -1.6298775321E+01 2.0000E+00 3.970E-06 0.525 -16 -1.6298775439E+01 2.0000E+00 2.549E-06 0.511 -17 -1.6298775472E+01 2.0000E+00 1.707E-06 0.508 -18 -1.6298775499E+01 2.0000E+00 1.156E-06 0.502 -19 -1.6298775508E+01 2.0000E+00 7.613E-07 0.499 -Total number of SCF: 19 -Exx outer loop error: 1.3158653942e-05 +No.3 Exx outer loop. ACE timing: 0.449 (sec) +1 -1.6298794139E+01 2.0000E+00 6.512E-05 0.598 +2 -1.6298794215E+01 2.0000E+00 1.540E-04 0.581 +3 -1.6298794140E+01 2.0000E+00 1.914E-04 0.578 +4 -1.6298794147E+01 2.0000E+00 1.654E-04 0.594 +5 -1.6298794134E+01 2.0000E+00 6.079E-05 0.581 +6 -1.6298794099E+01 2.0000E+00 9.403E-06 0.577 +7 -1.6298794118E+01 2.0000E+00 4.538E-06 0.580 +8 -1.6298794159E+01 2.0000E+00 3.784E-06 0.571 +9 -1.6298794185E+01 2.0000E+00 2.859E-06 0.577 +10 -1.6298794218E+01 2.0000E+00 1.286E-06 0.567 +11 -1.6298794231E+01 2.0000E+00 4.756E-07 0.564 +Total number of SCF: 11 +Exx outer loop error: 1.3125860377e-05 -No.4 Exx outer loop. ACE timing: 0.446 (sec) -1 -1.6298775545E+01 2.0000E+00 1.189E-05 0.519 -2 -1.6298775540E+01 2.0000E+00 2.855E-05 0.496 -3 -1.6298775553E+01 2.0000E+00 3.455E-05 0.526 -4 -1.6298775544E+01 2.0000E+00 2.623E-05 0.483 -5 -1.6298775537E+01 2.0000E+00 1.759E-05 0.523 -6 -1.6298775540E+01 2.0000E+00 7.358E-06 0.506 -7 -1.6298775539E+01 2.0000E+00 4.400E-06 0.499 -8 -1.6298775544E+01 2.0000E+00 7.457E-07 0.520 -Total number of SCF: 8 -Exx outer loop error: 2.5292531814e-06 +No.4 Exx outer loop. ACE timing: 0.467 (sec) +1 -1.6298794258E+01 2.0000E+00 1.188E-05 0.592 +2 -1.6298794262E+01 2.0000E+00 2.863E-05 0.566 +3 -1.6298794272E+01 2.0000E+00 1.952E-05 0.558 +4 -1.6298794265E+01 2.0000E+00 1.934E-05 0.538 +5 -1.6298794272E+01 2.0000E+00 1.928E-05 0.569 +6 -1.6298794264E+01 2.0000E+00 1.950E-05 0.564 +7 -1.6298794266E+01 2.0000E+00 1.902E-05 0.550 +8 -1.6298794265E+01 2.0000E+00 1.889E-05 0.537 +9 -1.6298794274E+01 2.0000E+00 1.893E-05 0.574 +10 -1.6298794267E+01 2.0000E+00 3.222E-06 0.547 +11 -1.6298794284E+01 2.0000E+00 1.799E-06 0.571 +12 -1.6298794272E+01 2.0000E+00 6.533E-07 0.550 +Total number of SCF: 12 +Exx outer loop error: 2.4702902517e-06 -No.5 Exx outer loop. ACE timing: 0.445 (sec) -1 -1.6298775544E+01 2.0000E+00 2.721E-06 0.526 -2 -1.6298775542E+01 2.0000E+00 5.639E-06 0.490 -3 -1.6298775542E+01 2.0000E+00 2.264E-06 0.710 -4 -1.6298775544E+01 2.0000E+00 8.388E-07 0.486 -Total number of SCF: 4 -Exx outer loop error: 3.6023857086e-07 +No.5 Exx outer loop. ACE timing: 0.450 (sec) +1 -1.6298794274E+01 2.0000E+00 2.322E-06 0.579 +2 -1.6298794259E+01 2.0000E+00 5.463E-06 0.537 +3 -1.6298794266E+01 2.0000E+00 3.202E-06 0.529 +4 -1.6298794269E+01 2.0000E+00 2.536E-06 0.560 +5 -1.6298794271E+01 2.0000E+00 2.699E-07 0.557 +Total number of SCF: 5 +Exx outer loop error: 4.6832913658e-07 No.6 Exx outer loop. ACE timing: 0.450 (sec) -1 -1.6298775543E+01 2.0000E+00 7.303E-07 0.527 +1 -1.6298794274E+01 2.0000E+00 6.828E-07 0.577 Total number of SCF: 1 -Exx outer loop error: 2.3747788069e-08 +Exx outer loop error: 4.7088228428e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6298775496E+01 (Ha/atom) -Total free energy : -3.2597550991E+01 (Ha) -Band structure energy : -8.0208825014E+00 (Ha) -Exchange correlation energy : -7.8299463219E+00 (Ha) +Free energy per atom : -1.6298794180E+01 (Ha/atom) +Total free energy : -3.2597588359E+01 (Ha) +Band structure energy : -8.0209554599E+00 (Ha) +Exchange correlation energy : -7.8299838019E+00 (Ha) Self and correction energy : -4.8028233149E+01 (Ha) --Entropy*kb*T : -1.8597220980E-13 (Ha) -Fermi level : -1.2982141486E-01 (Ha) -RMS force : 3.2311615533E-02 (Ha/Bohr) -Maximum force : 3.2311615533E-02 (Ha/Bohr) -Time for force calculation : 0.017 (sec) +-Entropy*kb*T : -1.8598693672E-13 (Ha) +Fermi level : -1.2982116985E-01 (Ha) +RMS force : 3.2310702110E-02 (Ha/Bohr) +Maximum force : 3.2310702110E-02 (Ha/Bohr) +Time for force calculation : 0.015 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 42.554 sec +Total walltime : 45.063 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic b/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic index 57e75005..89e414ae 100644 --- a/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic +++ b/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of O: 0.5000000000 0.5000000000 0.4428355459 0.5000000000 0.5000000000 0.5571644541 -Total free energy (Ha): -3.259755099125677E+01 +Total free energy (Ha): -3.259758835934610E+01 Atomic forces (Ha/Bohr): - 3.2257526905E-08 -9.2291907120E-09 3.2311615533E-02 - -3.2257526905E-08 9.2291907120E-09 -3.2311615533E-02 + 5.5182401937E-08 -1.8271418349E-08 3.2310702110E-02 + -5.5182401937E-08 1.8271418349E-08 -3.2310702110E-02 Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 9.0324583517E-01 - 9.0324640651E-01 + 9.0324587375E-01 + 9.0324653062E-01 diff --git a/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refaimd b/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refaimd index 59d27077..423367de 100644 --- a/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refaimd +++ b/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refaimd @@ -20,7 +20,8 @@ :MDSTEP: 1 -:MDTM: 14.19 +:MDTM: 19.38 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 :TEN: -1.6416029146E+01 @@ -28,7 +29,7 @@ :KENIG: 1.5000005045E-03 :FEN: -1.6416779146E+01 :UEN: -1.6416779146E+01 -:TSEN: -1.7699084029E-13 +:TSEN: -1.7699080846E-13 :R: 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 1.2000000000E+01 9.0000000000E+00 9.0000000000E+00 @@ -36,196 +37,205 @@ -1.1773503142E-05 2.2551713565E-04 -2.0849907036E-05 1.1773503142E-05 -2.2551713565E-04 2.0849907036E-05 :F: - 1.6125356718E-01 -1.7640392008E-08 -1.9248246140E-07 - -1.6125356718E-01 1.7640392008E-08 1.9248246140E-07 + 1.6125294115E-01 2.3193268747E-08 2.2498140133E-07 + -1.6125294115E-01 -2.3193268747E-08 -2.2498140133E-07 :MIND: O - O: 3.0000000000E+00 :MDSTEP: 2 -:MDTM: 4.76 +:MDTM: 7.37 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416055195E+01 +:TEN: -1.6416055191E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6416805195E+01 -:UEN: -1.6416805195E+01 -:TSEN: -1.7683367143E-13 +:FEN: -1.6416805191E+01 +:UEN: -1.6416805191E+01 +:TSEN: -1.7689180984E-13 :R: - 9.0000914860E+00 9.0018649318E+00 8.9998275798E+00 - 1.1999908514E+01 8.9981350682E+00 9.0001724202E+00 + 9.0000914852E+00 9.0018649319E+00 8.9998275803E+00 + 1.1999908515E+01 8.9981350681E+00 9.0001724197E+00 :V: - 3.3684614123E-05 2.2331677318E-04 -2.0646502307E-05 - -3.3684614123E-05 -2.2331677318E-04 2.0646502307E-05 + 3.3684590324E-05 2.2331678214E-04 -2.0646444170E-05 + -3.3684590324E-05 -2.2331678214E-04 2.0646444170E-05 :F: - 1.6126051931E-01 -2.5358573195E-04 2.3446180744E-05 - -1.6126051931E-01 2.5358573195E-04 -2.3446180744E-05 + 1.6126088104E-01 -2.5451377712E-04 2.3531149313E-05 + -1.6126088104E-01 2.5451377712E-04 -2.3531149313E-05 :MIND: -O - O: 2.9998193666E+00 +O - O: 2.9998193681E+00 :MDSTEP: 3 -:MDTM: 4.71 +:MDTM: 6.52 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416132668E+01 +:TEN: -1.6416132667E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 :FEN: -1.6416882668E+01 :UEN: -1.6416882668E+01 -:TSEN: -1.7637488448E-13 +:TSEN: -1.7651244454E-13 :R: - 9.0005515560E+00 9.0036750144E+00 8.9996602307E+00 - 1.1999448444E+01 8.9963249856E+00 9.0003397693E+00 + 9.0005515557E+00 9.0036750144E+00 8.9996602316E+00 + 1.1999448444E+01 8.9963249856E+00 9.0003397684E+00 :V: - 7.6555687612E-05 2.1256602808E-04 -1.9652553730E-05 - -7.6555687612E-05 -2.1256602808E-04 1.9652553730E-05 + 7.6555683463E-05 2.1256603471E-04 -1.9652498257E-05 + -7.6555683463E-05 -2.1256603471E-04 1.9652498257E-05 :F: - 1.6127004556E-01 -4.3148318451E-04 3.9894506564E-05 - -1.6127004556E-01 4.3148318451E-04 -3.9894506564E-05 + 1.6126990704E-01 -4.3059558017E-04 3.9812781587E-05 + -1.6126990704E-01 4.3059558017E-04 -3.9812781587E-05 :MIND: -O - O: 2.9989059721E+00 +O - O: 2.9989059728E+00 :MDSTEP: 4 -:MDTM: 3.34 +:MDTM: 3.56 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416258263E+01 +:TEN: -1.6416258251E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6417008263E+01 -:UEN: -1.6417008263E+01 -:TSEN: -1.7654291394E-13 +:FEN: -1.6417008252E+01 +:UEN: -1.6417008252E+01 +:TSEN: -1.7673400340E-13 :R: - 9.0013461455E+00 9.0053662411E+00 8.9995038702E+00 - 1.1998653854E+01 8.9946337589E+00 9.0004961298E+00 + 9.0013461447E+00 9.0053662414E+00 8.9995038716E+00 + 1.1998653855E+01 8.9946337586E+00 9.0004961284E+00 :V: - 1.1406359066E-04 1.9517987304E-04 -1.8045135454E-05 - -1.1406359066E-04 -1.9517987304E-04 1.8045135454E-05 + 1.1406359133E-04 1.9517987738E-04 -1.8045084334E-05 + -1.1406359133E-04 -1.9517987738E-04 1.8045084334E-05 :F: - 1.6127653531E-01 -5.9816223687E-04 5.5306154124E-05 - -1.6127653531E-01 5.9816223687E-04 -5.5306154124E-05 + 1.6127639316E-01 -5.9946895096E-04 5.5426542622E-05 + -1.6127639316E-01 5.9946895096E-04 -5.5426542622E-05 :MIND: -O - O: 2.9973270881E+00 +O - O: 2.9973270897E+00 :MDSTEP: 5 -:MDTM: 3.24 +:MDTM: 3.50 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416427190E+01 +:TEN: -1.6416427186E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6417177190E+01 -:UEN: -1.6417177190E+01 -:TSEN: -1.7644679919E-13 +:FEN: -1.6417177187E+01 +:UEN: -1.6417177187E+01 +:TSEN: -1.7642242982E-13 :R: - 9.0024235157E+00 9.0068944363E+00 8.9993625826E+00 - 1.1997576484E+01 8.9931055637E+00 9.0006374174E+00 + 9.0024235154E+00 9.0068944362E+00 8.9993625845E+00 + 1.1997576485E+01 8.9931055638E+00 9.0006374155E+00 :V: - 1.4478029219E-04 1.7381524118E-04 -1.6069891004E-05 - -1.4478029219E-04 -1.7381524118E-04 1.6069891004E-05 + 1.4478032354E-04 1.7381521949E-04 -1.6069843153E-05 + -1.4478032354E-04 -1.7381521949E-04 1.6069843153E-05 :F: - 1.6128103991E-01 -7.5585816688E-04 6.9889118904E-05 - -1.6128103991E-01 7.5585816688E-04 -6.9889118904E-05 + 1.6128076611E-01 -7.5578120429E-04 6.9881788851E-05 + -1.6128076611E-01 7.5578120429E-04 -6.9881788851E-05 :MIND: -O - O: 2.9951849799E+00 +O - O: 2.9951849804E+00 :MDSTEP: 6 -:MDTM: 3.20 +:MDTM: 3.49 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416632728E+01 +:TEN: -1.6416632725E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6417382728E+01 -:UEN: -1.6417382728E+01 -:TSEN: -1.7672603758E-13 +:FEN: -1.6417382725E+01 +:UEN: -1.6417382725E+01 +:TSEN: -1.7690416732E-13 :R: - 9.0037258932E+00 9.0082377374E+00 8.9992383893E+00 - 1.1996274107E+01 8.9917622626E+00 9.0007616107E+00 + 9.0037258930E+00 9.0082377373E+00 8.9992383914E+00 + 1.1996274107E+01 8.9917622627E+00 9.0007616086E+00 :V: - 1.6859825954E-04 1.5103296923E-04 -1.3963579571E-05 - -1.6859825954E-04 -1.5103296923E-04 1.3963579571E-05 + 1.6859826609E-04 1.5103296563E-04 -1.3963539405E-05 + -1.6859826609E-04 -1.5103296563E-04 1.3963539405E-05 :F: - 1.6128472921E-01 -8.9678535936E-04 8.2921586872E-05 - -1.6128472921E-01 8.9678535936E-04 -8.2921586872E-05 + 1.6128478269E-01 -8.9680406242E-04 8.2923069677E-05 + -1.6128478269E-01 8.9680406242E-04 -8.2923069677E-05 :MIND: -O - O: 2.9925939537E+00 +O - O: 2.9925939542E+00 :MDSTEP: 7 -:MDTM: 3.13 +:MDTM: 3.34 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416867719E+01 +:TEN: -1.6416867714E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6417617719E+01 -:UEN: -1.6417617719E+01 -:TSEN: -1.7652886883E-13 +:FEN: -1.6417617714E+01 +:UEN: -1.6417617714E+01 +:TSEN: -1.7647089207E-13 :R: - 9.0051988044E+00 9.0093932412E+00 8.9991315585E+00 - 1.1994801196E+01 8.9906067588E+00 9.0008684415E+00 + 9.0051988042E+00 9.0093932411E+00 8.9991315610E+00 + 1.1994801196E+01 8.9906067589E+00 9.0008684390E+00 :V: - 1.8629223886E-04 1.2878180212E-04 -1.1906370295E-05 - -1.8629223886E-04 -1.2878180212E-04 1.1906370295E-05 + 1.8629224757E-04 1.2878179273E-04 -1.1906335476E-05 + -1.8629224757E-04 -1.2878179273E-04 1.1906335476E-05 :F: - 1.6128860000E-01 -1.0205493330E-03 9.4367649782E-05 - -1.6128860000E-01 1.0205493330E-03 -9.4367649782E-05 + 1.6128859830E-01 -1.0205576653E-03 9.4368065501E-05 + -1.6128859830E-01 1.0205576653E-03 -9.4368065501E-05 :MIND: -O - O: 2.9896619218E+00 +O - O: 2.9896619221E+00 :MDSTEP: 8 -:MDTM: 3.17 +:MDTM: 3.39 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6417125489E+01 +:TEN: -1.6417125484E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6417875490E+01 -:UEN: -1.6417875490E+01 -:TSEN: -1.7641471496E-13 +:FEN: -1.6417875484E+01 +:UEN: -1.6417875484E+01 +:TSEN: -1.7692456735E-13 :R: - 9.0067962240E+00 9.0103710688E+00 8.9990411546E+00 - 1.1993203776E+01 8.9896289312E+00 9.0009588454E+00 + 9.0067962239E+00 9.0103710686E+00 8.9990411574E+00 + 1.1993203776E+01 8.9896289314E+00 9.0009588426E+00 :V: - 1.9901897750E-04 1.0827076298E-04 -1.0010042312E-05 - -1.9901897750E-04 -1.0827076298E-04 1.0010042312E-05 + 1.9901898272E-04 1.0827075609E-04 -1.0010013148E-05 + -1.9901898272E-04 -1.0827075609E-04 1.0010013148E-05 :F: - 1.6129175247E-01 -1.1272037879E-03 1.0423054137E-04 - -1.6129175247E-01 1.1272037879E-03 -1.0423054137E-04 + 1.6129172251E-01 -1.1271977556E-03 1.0422963880E-04 + -1.6129172251E-01 1.1271977556E-03 -1.0422963880E-04 :MIND: -O - O: 2.9864801993E+00 +O - O: 2.9864801995E+00 :MDSTEP: 9 -:MDTM: 3.10 +:MDTM: 3.36 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6417400337E+01 +:TEN: -1.6417400331E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6418150338E+01 -:UEN: -1.6418150338E+01 -:TSEN: -1.7672362482E-13 +:FEN: -1.6418150332E+01 +:UEN: -1.6418150332E+01 +:TSEN: -1.7649643329E-13 :R: - 9.0084820608E+00 9.0111885716E+00 8.9989655734E+00 - 1.1991517939E+01 8.9888114284E+00 9.0010344266E+00 + 9.0084820607E+00 9.0111885714E+00 8.9989655764E+00 + 1.1991517939E+01 8.9888114286E+00 9.0010344236E+00 :V: - 2.0795844883E-04 9.0084568771E-05 -8.3286553238E-06 - -2.0795844883E-04 -9.0084568771E-05 8.3286553238E-06 + 2.0795845172E-04 9.0084564320E-05 -8.3286311817E-06 + -2.0795845172E-04 -9.0084564320E-05 8.3286311817E-06 :F: - 1.6129382083E-01 -1.2177464623E-03 1.1260303353E-04 - -1.6129382083E-01 1.2177464623E-03 -1.1260303353E-04 + 1.6129382686E-01 -1.2177481187E-03 1.1260287426E-04 + -1.6129382686E-01 1.2177481187E-03 -1.1260287426E-04 :MIND: -O - O: 2.9831205254E+00 +O - O: 2.9831205255E+00 :MDSTEP: 10 -:MDTM: 3.18 +:MDTM: 3.43 +:TWIST: 0 :TEL: 315.775131 -:TIO: 315.775131 -:TEN: -1.6417687609E+01 +:TIO: 315.775131000001 +:TEN: -1.6417687605E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6418437610E+01 -:UEN: -1.6418437610E+01 -:TSEN: -1.7630971019E-13 +:FEN: -1.6418437606E+01 +:UEN: -1.6418437606E+01 +:TSEN: -1.7630949100E-13 :R: - 9.0102294302E+00 9.0118659541E+00 8.9989029469E+00 - 1.1989770570E+01 8.9881340459E+00 9.0010970531E+00 + 9.0102294301E+00 9.0118659539E+00 8.9989029500E+00 + 1.1989770570E+01 8.9881340461E+00 9.0010970500E+00 :V: - 2.1413084501E-04 7.4377468629E-05 -6.8764705389E-06 - -2.1413084501E-04 -7.4377468629E-05 6.8764705389E-06 + 2.1413084878E-04 7.4377459655E-05 -6.8764501191E-06 + -2.1413084878E-04 -7.4377459655E-05 6.8764501191E-06 :F: - 1.6129424063E-01 -1.2937333388E-03 1.1962847673E-04 - -1.6129424063E-01 1.2937333388E-03 -1.1962847673E-04 + 1.6129428512E-01 -1.2937560303E-03 1.1963020553E-04 + -1.6129428512E-01 1.2937560303E-03 -1.1963020553E-04 :MIND: -O - O: 2.9796364577E+00 +O - O: 2.9796364579E+00 diff --git a/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refout b/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refout index 303bd4dd..09133fb7 100644 --- a/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refout +++ b/tests/O2_spin_spinparal_NVKG/high_accuracy/O2_spin_spinparal_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:09:36 2023 * +* Start time: Mon Jun 24 20:09:21 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,6 +85,7 @@ NP_BAND_PARAL: 12 NP_DOMAIN_PARAL: 2 2 2 NP_DOMAIN_PHI_PARAL: 6 4 4 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -102,329 +103,330 @@ Pseudocharge radii of atom type 1 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.02 GB Estimated memory per processor : 10.90 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6164860584E+01 4.0000E+00 4.059E-01 1.096 -2 -1.6102816196E+01 4.0000E+00 3.356E-01 0.470 -3 -1.5789091940E+01 4.0000E+00 1.843E-01 0.430 -4 -1.5559333133E+01 4.0000E+00 9.259E-02 0.400 -5 -1.5608397756E+01 4.0000E+00 8.084E-02 0.427 -6 -1.5994543303E+01 2.0005E+00 2.430E-01 0.386 -7 -1.6013069749E+01 2.0000E+00 2.356E-01 0.411 -8 -1.6072227388E+01 2.0000E+00 1.945E-01 0.417 -9 -1.6250439135E+01 2.0000E+00 6.428E-02 0.678 -10 -1.6268407408E+01 2.0000E+00 3.164E-02 0.457 -11 -1.6287012938E+01 2.0000E+00 2.944E-02 0.407 -12 -1.6352995923E+01 2.0000E+00 3.000E-02 0.405 -13 -1.6380537487E+01 2.0000E+00 2.337E-02 0.409 -14 -1.6386632324E+01 2.0000E+00 9.136E-03 0.437 -15 -1.6408031508E+01 2.0000E+00 5.119E-03 0.451 -16 -1.6413151014E+01 2.0000E+00 3.224E-03 0.399 -17 -1.6416202042E+01 2.0000E+00 1.878E-03 0.396 -18 -1.6416378779E+01 2.0000E+00 1.107E-03 0.397 -19 -1.6416581400E+01 2.0000E+00 6.124E-04 0.385 -20 -1.6416658340E+01 2.0000E+00 3.434E-04 0.385 -21 -1.6416712830E+01 2.0000E+00 2.578E-04 0.378 -22 -1.6416734496E+01 2.0000E+00 1.415E-04 0.377 -23 -1.6416750137E+01 2.0000E+00 9.657E-05 0.371 -24 -1.6416763454E+01 2.0000E+00 6.650E-05 0.376 -25 -1.6416771327E+01 2.0000E+00 4.459E-05 0.357 -26 -1.6416774241E+01 2.0000E+00 3.140E-05 0.409 -27 -1.6416778348E+01 2.0000E+00 1.268E-05 0.336 -28 -1.6416778557E+01 2.0000E+00 9.916E-06 0.364 -29 -1.6416778959E+01 2.0000E+00 4.615E-06 0.342 -30 -1.6416779083E+01 2.0000E+00 2.663E-06 0.330 -31 -1.6416779106E+01 2.0000E+00 2.067E-06 0.347 -32 -1.6416779122E+01 2.0000E+00 1.589E-06 0.331 -33 -1.6416779146E+01 2.0000E+00 6.023E-07 0.324 +1 -1.6164949329E+01 4.0000E+00 4.058E-01 1.157 +2 -1.6092972673E+01 4.0000E+00 3.354E-01 0.457 +3 -1.5764784483E+01 4.0000E+00 1.847E-01 0.456 +4 -1.5533812847E+01 4.0000E+00 9.293E-02 0.430 +5 -1.5581892171E+01 4.0000E+00 8.101E-02 0.479 +6 -1.5962552773E+01 2.0010E+00 2.433E-01 0.368 +7 -1.5980379020E+01 2.0000E+00 2.361E-01 0.435 +8 -1.6040266978E+01 2.0000E+00 1.918E-01 0.442 +9 -1.6182051551E+01 2.0000E+00 9.931E-02 0.459 +10 -1.6249154377E+01 2.0000E+00 3.013E-02 0.385 +11 -1.6259051196E+01 2.0000E+00 3.310E-02 0.434 +12 -1.6345079785E+01 2.0000E+00 3.032E-02 0.432 +13 -1.6371959566E+01 2.0000E+00 2.281E-02 0.439 +14 -1.6378947077E+01 2.0000E+00 8.734E-03 0.393 +15 -1.6404606240E+01 2.0000E+00 4.796E-03 0.561 +16 -1.6411546350E+01 2.0000E+00 3.091E-03 0.457 +17 -1.6416110115E+01 2.0000E+00 1.885E-03 0.429 +18 -1.6416417313E+01 2.0000E+00 8.494E-04 0.439 +19 -1.6416585259E+01 2.0000E+00 5.233E-04 0.409 +20 -1.6416673292E+01 2.0000E+00 2.700E-04 0.399 +21 -1.6416709929E+01 2.0000E+00 1.986E-04 0.406 +22 -1.6416742247E+01 2.0000E+00 1.174E-04 0.406 +23 -1.6416758896E+01 2.0000E+00 8.137E-05 0.351 +24 -1.6416765610E+01 2.0000E+00 5.661E-05 0.393 +25 -1.6416771965E+01 2.0000E+00 4.079E-05 0.389 +26 -1.6416774880E+01 2.0000E+00 2.763E-05 0.385 +27 -1.6416777665E+01 2.0000E+00 1.670E-05 0.494 +28 -1.6416778676E+01 2.0000E+00 1.078E-05 0.371 +29 -1.6416778931E+01 2.0000E+00 6.109E-06 0.366 +30 -1.6416779093E+01 2.0000E+00 3.016E-06 0.338 +31 -1.6416779094E+01 2.0000E+00 2.269E-06 0.362 +32 -1.6416779138E+01 2.0000E+00 1.290E-06 0.349 +33 -1.6416779146E+01 2.0000E+00 6.877E-07 0.332 Total number of SCF: 33 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.6416779146E+01 (Ha/atom) Total free energy : -3.2833558293E+01 (Ha) -Band structure energy : -6.6922848673E+00 (Ha) -Exchange correlation energy : -7.9296449621E+00 (Ha) +Band structure energy : -6.6922784071E+00 (Ha) +Exchange correlation energy : -7.9296455974E+00 (Ha) Self and correction energy : -4.8031012676E+01 (Ha) --Entropy*kb*T : -3.5398168059E-13 (Ha) -Fermi level : -2.6615907090E-01 (Ha) -RMS force : 1.6125356718E-01 (Ha/Bohr) -Maximum force : 1.6125356718E-01 (Ha/Bohr) +-Entropy*kb*T : -3.5398161692E-13 (Ha) +Fermi level : -2.6615861311E-01 (Ha) +RMS force : 1.6125294115E-01 (Ha/Bohr) +Maximum force : 1.6125294115E-01 (Ha/Bohr) Time for force calculation : 0.015 (sec) -MD step time : 14.186 (sec) +MD step time : 19.383 (sec) ======================================================================================== Self Consistent Field (SCF#2) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6416818505E+01 2.0000E+00 3.104E-03 0.430 -2 -1.6416811145E+01 2.0000E+00 1.994E-03 0.353 -3 -1.6416805114E+01 2.0000E+00 4.822E-04 0.365 -4 -1.6416804694E+01 2.0000E+00 1.049E-04 0.342 -5 -1.6416804695E+01 2.0000E+00 7.388E-05 0.361 -6 -1.6416804697E+01 2.0000E+00 2.222E-05 0.353 -7 -1.6416804869E+01 2.0000E+00 1.456E-05 0.321 -8 -1.6416804904E+01 2.0000E+00 1.049E-05 0.339 -9 -1.6416804975E+01 2.0000E+00 7.749E-06 0.410 -10 -1.6416805065E+01 2.0000E+00 3.997E-06 0.343 -11 -1.6416805144E+01 2.0000E+00 3.305E-06 0.331 -12 -1.6416805162E+01 2.0000E+00 1.573E-06 0.348 -13 -1.6416805195E+01 2.0000E+00 7.185E-07 0.327 +1 -1.6416818504E+01 2.0000E+00 3.104E-03 0.405 +2 -1.6416811143E+01 2.0000E+00 1.994E-03 0.376 +3 -1.6416805110E+01 2.0000E+00 4.822E-04 0.386 +4 -1.6416804682E+01 2.0000E+00 1.049E-04 0.368 +5 -1.6416804682E+01 2.0000E+00 7.390E-05 0.380 +6 -1.6416804679E+01 2.0000E+00 2.319E-05 0.341 +7 -1.6416804723E+01 2.0000E+00 1.963E-05 0.506 +8 -1.6416804893E+01 2.0000E+00 1.077E-05 0.386 +9 -1.6416804972E+01 2.0000E+00 8.079E-06 0.328 +10 -1.6416805062E+01 2.0000E+00 3.904E-06 0.365 +11 -1.6416805142E+01 2.0000E+00 3.371E-06 0.406 +12 -1.6416805161E+01 2.0000E+00 1.523E-06 0.317 +13 -1.6416805191E+01 2.0000E+00 8.342E-07 0.344 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416805195E+01 (Ha/atom) -Total free energy : -3.2833610391E+01 (Ha) -Band structure energy : -6.6923677341E+00 (Ha) -Exchange correlation energy : -7.9296865959E+00 (Ha) +Free energy per atom : -1.6416805191E+01 (Ha/atom) +Total free energy : -3.2833610382E+01 (Ha) +Band structure energy : -6.6923724698E+00 (Ha) +Exchange correlation energy : -7.9296862720E+00 (Ha) Self and correction energy : -4.8031012869E+01 (Ha) --Entropy*kb*T : -3.5366734286E-13 (Ha) -Fermi level : -2.6615046344E-01 (Ha) -RMS force : 1.6126072039E-01 (Ha/Bohr) -Maximum force : 1.6126072039E-01 (Ha/Bohr) -Time for force calculation : 0.012 (sec) -MD step time : 4.765 (sec) +-Entropy*kb*T : -3.5378361969E-13 (Ha) +Fermi level : -2.6615051284E-01 (Ha) +RMS force : 1.6126108361E-01 (Ha/Bohr) +Maximum force : 1.6126108361E-01 (Ha/Bohr) +Time for force calculation : 0.014 (sec) +MD step time : 7.388 (sec) ======================================================================================== Self Consistent Field (SCF#3) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6416898268E+01 2.0000E+00 3.299E-03 0.378 -2 -1.6416889406E+01 2.0000E+00 2.066E-03 0.382 -3 -1.6416882661E+01 2.0000E+00 4.532E-04 0.363 -4 -1.6416882239E+01 2.0000E+00 1.055E-04 0.337 -5 -1.6416882214E+01 2.0000E+00 7.078E-05 0.362 -6 -1.6416882195E+01 2.0000E+00 2.503E-05 0.348 -7 -1.6416882304E+01 2.0000E+00 1.420E-05 0.332 -8 -1.6416882349E+01 2.0000E+00 1.152E-05 0.366 -9 -1.6416882443E+01 2.0000E+00 8.239E-06 0.346 -10 -1.6416882534E+01 2.0000E+00 4.723E-06 0.340 -11 -1.6416882621E+01 2.0000E+00 2.672E-06 0.338 -12 -1.6416882630E+01 2.0000E+00 1.741E-06 0.345 -13 -1.6416882668E+01 2.0000E+00 8.434E-07 0.330 +1 -1.6416898274E+01 2.0000E+00 3.299E-03 0.409 +2 -1.6416889409E+01 2.0000E+00 2.066E-03 0.390 +3 -1.6416882662E+01 2.0000E+00 4.533E-04 0.392 +4 -1.6416882232E+01 2.0000E+00 1.056E-04 0.365 +5 -1.6416882207E+01 2.0000E+00 7.082E-05 0.334 +6 -1.6416882182E+01 2.0000E+00 2.552E-05 0.370 +7 -1.6416882245E+01 2.0000E+00 2.000E-05 0.376 +8 -1.6416882326E+01 2.0000E+00 1.196E-05 0.369 +9 -1.6416882434E+01 2.0000E+00 8.306E-06 0.369 +10 -1.6416882528E+01 2.0000E+00 4.688E-06 0.321 +11 -1.6416882620E+01 2.0000E+00 2.726E-06 0.346 +12 -1.6416882628E+01 2.0000E+00 1.717E-06 0.367 +13 -1.6416882668E+01 2.0000E+00 8.451E-07 0.351 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.6416882668E+01 (Ha/atom) -Total free energy : -3.2833765337E+01 (Ha) -Band structure energy : -6.6927128864E+00 (Ha) -Exchange correlation energy : -7.9298609033E+00 (Ha) +Total free energy : -3.2833765335E+01 (Ha) +Band structure energy : -6.6927128083E+00 (Ha) +Exchange correlation energy : -7.9298609102E+00 (Ha) Self and correction energy : -4.8031009172E+01 (Ha) --Entropy*kb*T : -3.5274976896E-13 (Ha) -Fermi level : -2.6609211214E-01 (Ha) -RMS force : 1.6127062771E-01 (Ha/Bohr) -Maximum force : 1.6127062771E-01 (Ha/Bohr) +-Entropy*kb*T : -3.5302488909E-13 (Ha) +Fermi level : -2.6609129568E-01 (Ha) +RMS force : 1.6127048680E-01 (Ha/Bohr) +Maximum force : 1.6127048680E-01 (Ha/Bohr) Time for force calculation : 0.012 (sec) -MD step time : 4.713 (sec) +MD step time : 6.529 (sec) ======================================================================================== Self Consistent Field (SCF#4) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6417007709E+01 2.0000E+00 7.298E-04 0.330 -2 -1.6417008120E+01 2.0000E+00 5.201E-04 0.331 -3 -1.6417008250E+01 2.0000E+00 1.180E-04 0.383 -4 -1.6417008257E+01 2.0000E+00 6.079E-05 0.338 -5 -1.6417008255E+01 2.0000E+00 2.979E-05 0.320 -6 -1.6417008252E+01 2.0000E+00 1.916E-05 0.308 -7 -1.6417008250E+01 2.0000E+00 6.422E-06 0.304 -8 -1.6417008253E+01 2.0000E+00 3.692E-06 0.303 -9 -1.6417008256E+01 2.0000E+00 1.642E-06 0.300 -10 -1.6417008263E+01 2.0000E+00 9.247E-07 0.292 +1 -1.6417007705E+01 2.0000E+00 7.298E-04 0.358 +2 -1.6417008108E+01 2.0000E+00 5.200E-04 0.355 +3 -1.6417008243E+01 2.0000E+00 1.181E-04 0.350 +4 -1.6417008247E+01 2.0000E+00 6.071E-05 0.350 +5 -1.6417008248E+01 2.0000E+00 2.956E-05 0.355 +6 -1.6417008244E+01 2.0000E+00 7.274E-06 0.331 +7 -1.6417008242E+01 2.0000E+00 4.975E-06 0.337 +8 -1.6417008243E+01 2.0000E+00 1.943E-06 0.326 +9 -1.6417008247E+01 2.0000E+00 1.623E-06 0.328 +10 -1.6417008252E+01 2.0000E+00 9.514E-07 0.326 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6417008263E+01 (Ha/atom) -Total free energy : -3.2834016526E+01 (Ha) -Band structure energy : -6.6932702543E+00 (Ha) -Exchange correlation energy : -7.9301570171E+00 (Ha) +Free energy per atom : -1.6417008252E+01 (Ha/atom) +Total free energy : -3.2834016503E+01 (Ha) +Band structure energy : -6.6932720090E+00 (Ha) +Exchange correlation energy : -7.9301569819E+00 (Ha) Self and correction energy : -4.8031003570E+01 (Ha) --Entropy*kb*T : -3.5308582787E-13 (Ha) -Fermi level : -2.6598220460E-01 (Ha) -RMS force : 1.6127765405E-01 (Ha/Bohr) -Maximum force : 1.6127765405E-01 (Ha/Bohr) -Time for force calculation : 0.014 (sec) -MD step time : 3.341 (sec) +-Entropy*kb*T : -3.5346800680E-13 (Ha) +Fermi level : -2.6598122763E-01 (Ha) +RMS force : 1.6127751680E-01 (Ha/Bohr) +Maximum force : 1.6127751680E-01 (Ha/Bohr) +Time for force calculation : 0.012 (sec) +MD step time : 3.568 (sec) ======================================================================================== Self Consistent Field (SCF#5) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6417176591E+01 2.0000E+00 5.757E-04 0.385 -2 -1.6417177021E+01 2.0000E+00 4.343E-04 0.303 -3 -1.6417177186E+01 2.0000E+00 8.439E-05 0.295 -4 -1.6417177185E+01 2.0000E+00 6.063E-05 0.330 -5 -1.6417177183E+01 2.0000E+00 2.903E-05 0.310 -6 -1.6417177179E+01 2.0000E+00 1.310E-05 0.309 -7 -1.6417177174E+01 2.0000E+00 5.281E-06 0.303 -8 -1.6417177176E+01 2.0000E+00 2.981E-06 0.298 -9 -1.6417177180E+01 2.0000E+00 1.741E-06 0.297 -10 -1.6417177190E+01 2.0000E+00 8.924E-07 0.289 +1 -1.6417176583E+01 2.0000E+00 5.759E-04 0.356 +2 -1.6417177015E+01 2.0000E+00 4.343E-04 0.330 +3 -1.6417177182E+01 2.0000E+00 8.446E-05 0.322 +4 -1.6417177179E+01 2.0000E+00 6.055E-05 0.344 +5 -1.6417177177E+01 2.0000E+00 2.757E-05 0.334 +6 -1.6417177174E+01 2.0000E+00 1.315E-05 0.330 +7 -1.6417177168E+01 2.0000E+00 5.373E-06 0.337 +8 -1.6417177171E+01 2.0000E+00 2.996E-06 0.341 +9 -1.6417177174E+01 2.0000E+00 1.763E-06 0.352 +10 -1.6417177187E+01 2.0000E+00 9.201E-07 0.311 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6417177190E+01 (Ha/atom) -Total free energy : -3.2834354380E+01 (Ha) -Band structure energy : -6.6940814257E+00 (Ha) -Exchange correlation energy : -7.9305572807E+00 (Ha) +Free energy per atom : -1.6417177187E+01 (Ha/atom) +Total free energy : -3.2834354373E+01 (Ha) +Band structure energy : -6.6940816160E+00 (Ha) +Exchange correlation energy : -7.9305573077E+00 (Ha) Self and correction energy : -4.8030996223E+01 (Ha) --Entropy*kb*T : -3.5289359838E-13 (Ha) -Fermi level : -2.6583905994E-01 (Ha) -RMS force : 1.6128282624E-01 (Ha/Bohr) -Maximum force : 1.6128282624E-01 (Ha/Bohr) +-Entropy*kb*T : -3.5284485965E-13 (Ha) +Fermi level : -2.6583922017E-01 (Ha) +RMS force : 1.6128255208E-01 (Ha/Bohr) +Maximum force : 1.6128255208E-01 (Ha/Bohr) Time for force calculation : 0.012 (sec) -MD step time : 3.244 (sec) +MD step time : 3.507 (sec) ======================================================================================== Self Consistent Field (SCF#6) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6417382146E+01 2.0000E+00 5.723E-04 0.322 -2 -1.6417382558E+01 2.0000E+00 4.360E-04 0.322 -3 -1.6417382722E+01 2.0000E+00 8.340E-05 0.301 -4 -1.6417382725E+01 2.0000E+00 6.023E-05 0.328 -5 -1.6417382720E+01 2.0000E+00 1.976E-05 0.324 -6 -1.6417382718E+01 2.0000E+00 1.335E-05 0.310 -7 -1.6417382709E+01 2.0000E+00 5.645E-06 0.301 -8 -1.6417382715E+01 2.0000E+00 3.130E-06 0.288 -9 -1.6417382719E+01 2.0000E+00 1.880E-06 0.296 -10 -1.6417382728E+01 2.0000E+00 9.363E-07 0.283 +1 -1.6417382144E+01 2.0000E+00 5.723E-04 0.355 +2 -1.6417382556E+01 2.0000E+00 4.360E-04 0.350 +3 -1.6417382722E+01 2.0000E+00 8.334E-05 0.326 +4 -1.6417382726E+01 2.0000E+00 6.013E-05 0.345 +5 -1.6417382716E+01 2.0000E+00 1.525E-05 0.357 +6 -1.6417382709E+01 2.0000E+00 1.171E-05 0.337 +7 -1.6417382705E+01 2.0000E+00 5.630E-06 0.321 +8 -1.6417382709E+01 2.0000E+00 3.190E-06 0.318 +9 -1.6417382715E+01 2.0000E+00 1.884E-06 0.324 +10 -1.6417382725E+01 2.0000E+00 9.503E-07 0.304 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6417382728E+01 (Ha/atom) -Total free energy : -3.2834765456E+01 (Ha) -Band structure energy : -6.6950691940E+00 (Ha) -Exchange correlation energy : -7.9310425854E+00 (Ha) +Free energy per atom : -1.6417382725E+01 (Ha/atom) +Total free energy : -3.2834765450E+01 (Ha) +Band structure energy : -6.6950691533E+00 (Ha) +Exchange correlation energy : -7.9310426058E+00 (Ha) Self and correction energy : -4.8030987275E+01 (Ha) --Entropy*kb*T : -3.5345207517E-13 (Ha) -Fermi level : -2.6566341018E-01 (Ha) -RMS force : 1.6128724369E-01 (Ha/Bohr) -Maximum force : 1.6128724369E-01 (Ha/Bohr) +-Entropy*kb*T : -3.5380833464E-13 (Ha) +Fermi level : -2.6566235478E-01 (Ha) +RMS force : 1.6128729727E-01 (Ha/Bohr) +Maximum force : 1.6128729727E-01 (Ha/Bohr) Time for force calculation : 0.012 (sec) -MD step time : 3.198 (sec) +MD step time : 3.496 (sec) ======================================================================================== Self Consistent Field (SCF#7) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6417617152E+01 2.0000E+00 5.688E-04 0.326 -2 -1.6417617550E+01 2.0000E+00 4.372E-04 0.328 -3 -1.6417617721E+01 2.0000E+00 8.154E-05 0.279 -4 -1.6417617713E+01 2.0000E+00 5.963E-05 0.353 -5 -1.6417617707E+01 2.0000E+00 2.390E-05 0.308 -6 -1.6417617705E+01 2.0000E+00 1.345E-05 0.293 -7 -1.6417617707E+01 2.0000E+00 5.825E-06 0.282 -8 -1.6417617701E+01 2.0000E+00 3.218E-06 0.281 -9 -1.6417617703E+01 2.0000E+00 1.976E-06 0.283 -10 -1.6417617719E+01 2.0000E+00 9.539E-07 0.280 +1 -1.6417617150E+01 2.0000E+00 5.688E-04 0.361 +2 -1.6417617548E+01 2.0000E+00 4.372E-04 0.330 +3 -1.6417617718E+01 2.0000E+00 8.152E-05 0.312 +4 -1.6417617710E+01 2.0000E+00 5.955E-05 0.335 +5 -1.6417617701E+01 2.0000E+00 2.070E-05 0.320 +6 -1.6417617700E+01 2.0000E+00 1.342E-05 0.321 +7 -1.6417617701E+01 2.0000E+00 5.827E-06 0.309 +8 -1.6417617694E+01 2.0000E+00 3.203E-06 0.310 +9 -1.6417617697E+01 2.0000E+00 1.976E-06 0.302 +10 -1.6417617714E+01 2.0000E+00 9.486E-07 0.302 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6417617719E+01 (Ha/atom) -Total free energy : -3.2835235438E+01 (Ha) -Band structure energy : -6.6961870739E+00 (Ha) -Exchange correlation energy : -7.9315960811E+00 (Ha) +Free energy per atom : -1.6417617714E+01 (Ha/atom) +Total free energy : -3.2835235428E+01 (Ha) +Band structure energy : -6.6961867945E+00 (Ha) +Exchange correlation energy : -7.9315961022E+00 (Ha) Self and correction energy : -4.8030976829E+01 (Ha) --Entropy*kb*T : -3.5305773766E-13 (Ha) -Fermi level : -2.6546664085E-01 (Ha) -RMS force : 1.6129185632E-01 (Ha/Bohr) -Maximum force : 1.6129185632E-01 (Ha/Bohr) +-Entropy*kb*T : -3.5294178414E-13 (Ha) +Fermi level : -2.6546695638E-01 (Ha) +RMS force : 1.6129185468E-01 (Ha/Bohr) +Maximum force : 1.6129185468E-01 (Ha/Bohr) Time for force calculation : 0.012 (sec) -MD step time : 3.132 (sec) +MD step time : 3.350 (sec) ======================================================================================== Self Consistent Field (SCF#8) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6417874934E+01 2.0000E+00 5.657E-04 0.326 -2 -1.6417875319E+01 2.0000E+00 4.379E-04 0.309 -3 -1.6417875491E+01 2.0000E+00 7.923E-05 0.335 -4 -1.6417875483E+01 2.0000E+00 5.856E-05 0.320 -5 -1.6417875477E+01 2.0000E+00 2.287E-05 0.294 -6 -1.6417875475E+01 2.0000E+00 1.344E-05 0.293 -7 -1.6417875477E+01 2.0000E+00 5.932E-06 0.318 -8 -1.6417875468E+01 2.0000E+00 3.320E-06 0.291 -9 -1.6417875472E+01 2.0000E+00 2.038E-06 0.286 -10 -1.6417875490E+01 2.0000E+00 9.518E-07 0.276 +1 -1.6417874929E+01 2.0000E+00 5.657E-04 0.356 +2 -1.6417875316E+01 2.0000E+00 4.379E-04 0.368 +3 -1.6417875488E+01 2.0000E+00 7.932E-05 0.315 +4 -1.6417875483E+01 2.0000E+00 5.878E-05 0.338 +5 -1.6417875475E+01 2.0000E+00 2.937E-05 0.336 +6 -1.6417875469E+01 2.0000E+00 1.348E-05 0.317 +7 -1.6417875468E+01 2.0000E+00 5.928E-06 0.310 +8 -1.6417875463E+01 2.0000E+00 3.336E-06 0.306 +9 -1.6417875465E+01 2.0000E+00 2.039E-06 0.306 +10 -1.6417875484E+01 2.0000E+00 9.496E-07 0.301 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6417875490E+01 (Ha/atom) -Total free energy : -3.2835750979E+01 (Ha) -Band structure energy : -6.6974058677E+00 (Ha) -Exchange correlation energy : -7.9322012642E+00 (Ha) +Free energy per atom : -1.6417875484E+01 (Ha/atom) +Total free energy : -3.2835750969E+01 (Ha) +Band structure energy : -6.6974055746E+00 (Ha) +Exchange correlation energy : -7.9322012931E+00 (Ha) Self and correction energy : -4.8030964941E+01 (Ha) --Entropy*kb*T : -3.5282942993E-13 (Ha) -Fermi level : -2.6525171252E-01 (Ha) -RMS force : 1.6129572489E-01 (Ha/Bohr) -Maximum force : 1.6129572489E-01 (Ha/Bohr) +-Entropy*kb*T : -3.5384913469E-13 (Ha) +Fermi level : -2.6524868769E-01 (Ha) +RMS force : 1.6129569489E-01 (Ha/Bohr) +Maximum force : 1.6129569489E-01 (Ha/Bohr) Time for force calculation : 0.012 (sec) -MD step time : 3.169 (sec) +MD step time : 3.401 (sec) ======================================================================================== Self Consistent Field (SCF#9) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6418149790E+01 2.0000E+00 5.632E-04 0.329 -2 -1.6418150168E+01 2.0000E+00 4.384E-04 0.302 -3 -1.6418150343E+01 2.0000E+00 7.698E-05 0.301 -4 -1.6418150334E+01 2.0000E+00 5.751E-05 0.317 -5 -1.6418150328E+01 2.0000E+00 2.573E-05 0.301 -6 -1.6418150325E+01 2.0000E+00 1.339E-05 0.285 -7 -1.6418150325E+01 2.0000E+00 5.970E-06 0.308 -8 -1.6418150317E+01 2.0000E+00 3.432E-06 0.274 -9 -1.6418150319E+01 2.0000E+00 2.075E-06 0.286 -10 -1.6418150338E+01 2.0000E+00 9.441E-07 0.272 +1 -1.6418149786E+01 2.0000E+00 5.632E-04 0.368 +2 -1.6418150164E+01 2.0000E+00 4.384E-04 0.330 +3 -1.6418150339E+01 2.0000E+00 7.701E-05 0.320 +4 -1.6418150331E+01 2.0000E+00 5.757E-05 0.342 +5 -1.6418150324E+01 2.0000E+00 2.737E-05 0.327 +6 -1.6418150319E+01 2.0000E+00 1.340E-05 0.315 +7 -1.6418150316E+01 2.0000E+00 5.969E-06 0.307 +8 -1.6418150309E+01 2.0000E+00 3.438E-06 0.308 +9 -1.6418150312E+01 2.0000E+00 2.075E-06 0.299 +10 -1.6418150332E+01 2.0000E+00 9.449E-07 0.293 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6418150338E+01 (Ha/atom) -Total free energy : -3.2836300675E+01 (Ha) -Band structure energy : -6.6986982133E+00 (Ha) -Exchange correlation energy : -7.9328451700E+00 (Ha) +Free energy per atom : -1.6418150332E+01 (Ha/atom) +Total free energy : -3.2836300663E+01 (Ha) +Band structure energy : -6.6986980645E+00 (Ha) +Exchange correlation energy : -7.9328451931E+00 (Ha) Self and correction energy : -4.8030951634E+01 (Ha) --Entropy*kb*T : -3.5344724964E-13 (Ha) -Fermi level : -2.6502117241E-01 (Ha) -RMS force : 1.6129845698E-01 (Ha/Bohr) -Maximum force : 1.6129845698E-01 (Ha/Bohr) -Time for force calculation : 0.013 (sec) -MD step time : 3.097 (sec) +-Entropy*kb*T : -3.5299286658E-13 (Ha) +Fermi level : -2.6502249339E-01 (Ha) +RMS force : 1.6129846302E-01 (Ha/Bohr) +Maximum force : 1.6129846302E-01 (Ha/Bohr) +Time for force calculation : 0.015 (sec) +MD step time : 3.370 (sec) ======================================================================================== Self Consistent Field (SCF#10) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6418437062E+01 2.0000E+00 5.613E-04 0.358 -2 -1.6418437435E+01 2.0000E+00 4.387E-04 0.323 -3 -1.6418437609E+01 2.0000E+00 7.502E-05 0.304 -4 -1.6418437603E+01 2.0000E+00 5.651E-05 0.315 -5 -1.6418437595E+01 2.0000E+00 2.617E-05 0.306 -6 -1.6418437592E+01 2.0000E+00 1.332E-05 0.334 -7 -1.6418437594E+01 2.0000E+00 6.067E-06 0.287 -8 -1.6418437586E+01 2.0000E+00 3.527E-06 0.288 -9 -1.6418437586E+01 2.0000E+00 2.100E-06 0.280 -10 -1.6418437610E+01 2.0000E+00 9.493E-07 0.265 +1 -1.6418437057E+01 2.0000E+00 5.613E-04 0.395 +2 -1.6418437431E+01 2.0000E+00 4.387E-04 0.329 +3 -1.6418437606E+01 2.0000E+00 7.501E-05 0.317 +4 -1.6418437599E+01 2.0000E+00 5.647E-05 0.342 +5 -1.6418437590E+01 2.0000E+00 2.484E-05 0.326 +6 -1.6418437586E+01 2.0000E+00 1.331E-05 0.325 +7 -1.6418437587E+01 2.0000E+00 6.065E-06 0.308 +8 -1.6418437576E+01 2.0000E+00 3.518E-06 0.304 +9 -1.6418437582E+01 2.0000E+00 2.101E-06 0.301 +10 -1.6418437606E+01 2.0000E+00 9.534E-07 0.336 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6418437610E+01 (Ha/atom) -Total free energy : -3.2836875219E+01 (Ha) -Band structure energy : -6.7000416443E+00 (Ha) -Exchange correlation energy : -7.9335177232E+00 (Ha) +Free energy per atom : -1.6418437606E+01 (Ha/atom) +Total free energy : -3.2836875211E+01 (Ha) +Band structure energy : -6.7000415430E+00 (Ha) +Exchange correlation energy : -7.9335177130E+00 (Ha) Self and correction energy : -4.8030936914E+01 (Ha) --Entropy*kb*T : -3.5261942039E-13 (Ha) -Fermi level : -2.6478501589E-01 (Ha) -RMS force : 1.6129947339E-01 (Ha/Bohr) -Maximum force : 1.6129947339E-01 (Ha/Bohr) +-Entropy*kb*T : -3.5261898199E-13 (Ha) +Fermi level : -2.6478500522E-01 (Ha) +RMS force : 1.6129951806E-01 (Ha/Bohr) +Maximum force : 1.6129951806E-01 (Ha/Bohr) Time for force calculation : 0.012 (sec) -MD step time : 3.181 (sec) +MD step time : 3.445 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 46.142 sec +Total walltime : 57.589 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refaimd b/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refaimd index c7453b4b..a888c684 100644 --- a/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refaimd +++ b/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refaimd @@ -20,15 +20,16 @@ :MDSTEP: 1 -:MDTM: 5.62 +:MDTM: 5.37 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6414814334E+01 +:TEN: -1.6414814322E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6415564334E+01 -:UEN: -1.6415564334E+01 -:TSEN: -1.2649631466E-13 +:FEN: -1.6415564322E+01 +:UEN: -1.6415564322E+01 +:TSEN: -1.2648762494E-13 :R: 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 1.2000000000E+01 9.0000000000E+00 9.0000000000E+00 @@ -36,196 +37,205 @@ -1.1773503142E-05 2.2551713565E-04 -2.0849907036E-05 1.1773503142E-05 -2.2551713565E-04 2.0849907036E-05 :F: - 1.5865207500E-01 -1.1362595047E-07 3.2046813608E-07 - -1.5865207500E-01 1.1362595047E-07 -3.2046813608E-07 + 1.5865359636E-01 5.1119680950E-08 -3.2757417687E-08 + -1.5865359636E-01 -5.1119680950E-08 3.2757417687E-08 :MIND: O - O: 3.0000000000E+00 :MDSTEP: 2 -:MDTM: 2.01 +:MDTM: 1.99 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6414876290E+01 +:TEN: -1.6414876292E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6415626290E+01 -:UEN: -1.6415626290E+01 -:TSEN: -1.2706935248E-13 +:FEN: -1.6415626292E+01 +:UEN: -1.6415626292E+01 +:TSEN: -1.2688110463E-13 :R: - 9.0000884440E+00 9.0018650774E+00 8.9998275669E+00 - 1.1999911556E+01 8.9981349226E+00 9.0001724331E+00 + 9.0000884458E+00 9.0018650772E+00 8.9998275666E+00 + 1.1999911554E+01 8.9981349228E+00 9.0001724334E+00 :V: - 3.2964947145E-05 2.2342323737E-04 -2.0656275907E-05 - -3.2964947145E-05 -2.2342323737E-04 2.0656275907E-05 + 3.2965153336E-05 2.2342320286E-04 -2.0656320112E-05 + -3.2965153336E-05 -2.2342320286E-04 2.0656320112E-05 :F: - 1.5868894394E-01 -9.5494120608E-05 8.8207691562E-06 - -1.5868894394E-01 9.5494120608E-05 -8.8207691562E-06 + 1.5868888562E-01 -9.5724319803E-05 8.8422585856E-06 + -1.5868888562E-01 9.5724319803E-05 -8.8422585856E-06 :MIND: -O - O: 2.9998254510E+00 +O - O: 2.9998254474E+00 :MDSTEP: 3 -:MDTM: 1.87 +:MDTM: 1.86 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6414951417E+01 +:TEN: -1.6414951420E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6415701418E+01 -:UEN: -1.6415701418E+01 -:TSEN: -1.2678252615E-13 +:FEN: -1.6415701420E+01 +:UEN: -1.6415701420E+01 +:TSEN: -1.2702580450E-13 :R: - 9.0005399200E+00 9.0036773043E+00 8.9996600201E+00 - 1.1999460080E+01 8.9963226957E+00 9.0003399799E+00 + 9.0005399234E+00 9.0036773038E+00 8.9996600194E+00 + 1.1999460077E+01 8.9963226962E+00 9.0003399806E+00 :V: - 7.5245906272E-05 2.1302924753E-04 -1.9695323167E-05 - -7.5245906272E-05 -2.1302924753E-04 1.9695323167E-05 + 7.5246106134E-05 2.1302917340E-04 -1.9695361436E-05 + -7.5246106134E-05 -2.1302917340E-04 1.9695361436E-05 :F: - 1.5880271238E-01 4.2961994702E-05 -4.0266610972E-06 - -1.5880271238E-01 -4.2961994702E-05 4.0266610972E-06 + 1.5880277677E-01 4.2807022954E-05 -4.0120479252E-06 + -1.5880277677E-01 -4.2807022954E-05 4.0120479252E-06 :MIND: -O - O: 2.9989292554E+00 +O - O: 2.9989292485E+00 :MDSTEP: 4 :MDTM: 1.47 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6415061791E+01 +:TEN: -1.6415061792E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6415811791E+01 -:UEN: -1.6415811791E+01 -:TSEN: -1.2724023762E-13 +:FEN: -1.6415811792E+01 +:UEN: -1.6415811792E+01 +:TSEN: -1.2671893543E-13 :R: - 9.0013218990E+00 9.0053743491E+00 8.9995031221E+00 - 1.1998678101E+01 8.9946256509E+00 9.0004968779E+00 + 9.0013219041E+00 9.0053743477E+00 8.9995031211E+00 + 1.1998678096E+01 8.9946256523E+00 9.0004968789E+00 :V: - 1.1238508864E-04 1.9614294988E-04 -1.8134153726E-05 - -1.1238508864E-04 -1.9614294988E-04 1.8134153726E-05 + 1.1238527285E-04 1.9614284142E-04 -1.8134185231E-05 + -1.1238527285E-04 -1.9614284142E-04 1.8134185231E-05 :F: - 1.5897043034E-01 1.5976332849E-04 -1.4933088624E-05 - -1.5897043034E-01 -1.5976332849E-04 1.4933088624E-05 + 1.5897044654E-01 1.5977341334E-04 -1.4934237679E-05 + -1.5897044654E-01 -1.5977341334E-04 1.4934237679E-05 :MIND: -O - O: 2.9973756393E+00 +O - O: 2.9973756292E+00 :MDSTEP: 5 -:MDTM: 1.28 +:MDTM: 1.27 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6415209868E+01 +:TEN: -1.6415209866E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6415959869E+01 -:UEN: -1.6415959869E+01 -:TSEN: -1.2629331621E-13 +:FEN: -1.6415959866E+01 +:UEN: -1.6415959866E+01 +:TSEN: -1.2686102828E-13 :R: - 9.0023845961E+00 9.0069126974E+00 8.9993608958E+00 - 1.1997615404E+01 8.9930873026E+00 9.0006391042E+00 + 9.0023846025E+00 9.0069126951E+00 8.9993608946E+00 + 1.1997615397E+01 8.9930873049E+00 9.0006391054E+00 :V: - 1.4296530420E-04 1.7529850264E-04 -1.6207073657E-05 - -1.4296530420E-04 -1.7529850264E-04 1.6207073657E-05 + 1.4296544921E-04 1.7529838198E-04 -1.6207099637E-05 + -1.4296544921E-04 -1.7529838198E-04 1.6207099637E-05 :F: - 1.5918838204E-01 2.5291000968E-04 -2.3719901625E-05 - -1.5918838204E-01 -2.5291000968E-04 2.3719901625E-05 + 1.5918835535E-01 2.5292005386E-04 -2.3720829647E-05 + -1.5918835535E-01 -2.5292005386E-04 2.3720829647E-05 :MIND: -O - O: 2.9952629880E+00 +O - O: 2.9952629751E+00 :MDSTEP: 6 -:MDTM: 1.31 +:MDTM: 1.27 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6415394585E+01 +:TEN: -1.6415394582E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6416144586E+01 -:UEN: -1.6416144586E+01 -:TSEN: -1.2750114806E-13 +:FEN: -1.6416144582E+01 +:UEN: -1.6416144582E+01 +:TSEN: -1.2693934219E-13 :R: - 9.0036719989E+00 9.0082702357E+00 8.9992353854E+00 - 1.1996328001E+01 8.9917297643E+00 9.0007646146E+00 + 9.0036720064E+00 9.0082702324E+00 8.9992353840E+00 + 1.1996327994E+01 8.9917297676E+00 9.0007646160E+00 :V: - 1.6683060984E-04 1.5296682219E-04 -1.4142538624E-05 - -1.6683060984E-04 -1.5296682219E-04 1.4142538624E-05 + 1.6683071754E-04 1.5296670276E-04 -1.4142559952E-05 + -1.6683071754E-04 -1.5296670276E-04 1.4142559952E-05 :F: - 1.5945064393E-01 3.2429413726E-04 -3.0555301935E-05 - -1.5945064393E-01 -3.2429413726E-04 3.0555301935E-05 + 1.5945065308E-01 3.2430838646E-04 -3.0556484336E-05 + -1.5945065308E-01 -3.2430838646E-04 3.0556484336E-05 :MIND: -O - O: 2.9927021022E+00 +O - O: 2.9927020873E+00 :MDSTEP: 7 -:MDTM: 1.30 +:MDTM: 1.25 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6415612495E+01 +:TEN: -1.6415612490E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6416362495E+01 -:UEN: -1.6416362495E+01 -:TSEN: -1.2627610198E-13 +:FEN: -1.6416362490E+01 +:UEN: -1.6416362490E+01 +:TSEN: -1.2660341977E-13 :R: - 9.0051308709E+00 9.0094432658E+00 8.9991269323E+00 - 1.1994869129E+01 8.9905567342E+00 9.0008730677E+00 + 9.0051308791E+00 9.0094432616E+00 8.9991269307E+00 + 1.1994869121E+01 8.9905567384E+00 9.0008730693E+00 :V: - 1.8468599034E-04 1.3105562747E-04 -1.2116928210E-05 - -1.8468599034E-04 -1.3105562747E-04 1.2116928210E-05 + 1.8468605615E-04 1.3105553298E-04 -1.2116947174E-05 + -1.8468605615E-04 -1.3105553298E-04 1.2116947174E-05 :F: - 1.5974910089E-01 3.7796984400E-04 -3.5794199802E-05 - -1.5974910089E-01 -3.7796984400E-04 3.5794199802E-05 + 1.5974895270E-01 3.7806092609E-04 -3.5802641949E-05 + -1.5974895270E-01 -3.7806092609E-04 3.5802641949E-05 :MIND: -O - O: 2.9897984218E+00 +O - O: 2.9897984053E+00 :MDSTEP: 8 -:MDTM: 1.55 +:MDTM: 1.23 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6415858903E+01 +:TEN: -1.6415858898E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6416608903E+01 -:UEN: -1.6416608903E+01 -:TSEN: -1.2714212629E-13 +:FEN: -1.6416608898E+01 +:UEN: -1.6416608898E+01 +:TSEN: -1.2670480329E-13 :R: - 9.0067158554E+00 9.0104409552E+00 8.9990346886E+00 - 1.1993284145E+01 8.9895590448E+00 9.0009653114E+00 + 9.0067158640E+00 9.0104409504E+00 8.9990346869E+00 + 1.1993284136E+01 8.9895590496E+00 9.0009653131E+00 :V: - 1.9762575091E-04 1.1077219606E-04 -1.0241856689E-05 - -1.9762575091E-04 -1.1077219606E-04 1.0241856689E-05 + 1.9762579766E-04 1.1077211121E-04 -1.0241872277E-05 + -1.9762579766E-04 -1.1077211121E-04 1.0241872277E-05 :F: - 1.6007570808E-01 4.1774866356E-04 -3.9766048456E-05 - -1.6007570808E-01 -4.1774866356E-04 3.9766048456E-05 + 1.6007587580E-01 4.1768319779E-04 -3.9760278806E-05 + -1.6007587580E-01 -4.1768319779E-04 3.9760278806E-05 :MIND: -O - O: 2.9866419148E+00 +O - O: 2.9866418975E+00 :MDSTEP: 9 -:MDTM: 1.24 +:MDTM: 1.25 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416128631E+01 +:TEN: -1.6416128627E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6416878631E+01 -:UEN: -1.6416878631E+01 -:TSEN: -1.2660340613E-13 +:FEN: -1.6416878627E+01 +:UEN: -1.6416878627E+01 +:TSEN: -1.2723767016E-13 :R: - 9.0083910886E+00 9.0112797921E+00 8.9989571296E+00 - 1.1991608911E+01 8.9887202079E+00 9.0010428704E+00 + 9.0083910976E+00 9.0112797864E+00 8.9989571277E+00 + 1.1991608902E+01 8.9887202136E+00 9.0010428723E+00 :V: - 2.0678663230E-04 9.2720559030E-05 -8.5731618229E-06 - -2.0678663230E-04 -9.2720559030E-05 8.5731618229E-06 + 2.0678667229E-04 9.2720468816E-05 -8.5731731112E-06 + -2.0678667229E-04 -9.2720468816E-05 8.5731731112E-06 :F: - 1.6042290015E-01 4.4705680988E-04 -4.2774758120E-05 - -1.6042290015E-01 -4.4705680988E-04 4.2774758120E-05 + 1.6042293777E-01 4.4706838352E-04 -4.2775863379E-05 + -1.6042293777E-01 -4.4706838352E-04 4.2775863379E-05 :MIND: -O - O: 2.9833038503E+00 +O - O: 2.9833038322E+00 :MDSTEP: 10 -:MDTM: 1.24 +:MDTM: 1.25 +:TWIST: 0 :TEL: 315.775131 :TIO: 315.775131 -:TEN: -1.6416416506E+01 +:TEN: -1.6416416499E+01 :KEN: 7.5000025223E-04 :KENIG: 1.5000005045E-03 -:FEN: -1.6417166506E+01 -:UEN: -1.6417166506E+01 -:TSEN: -1.2646142129E-13 +:FEN: -1.6417166499E+01 +:UEN: -1.6417166499E+01 +:TSEN: -1.2719707217E-13 :R: - 9.0101296374E+00 9.0119793159E+00 8.9988924483E+00 - 1.1989870363E+01 8.9880206841E+00 9.0011075517E+00 + 9.0101296467E+00 9.0119793096E+00 8.9988924464E+00 + 1.1989870353E+01 8.9880206904E+00 9.0011075536E+00 :V: - 2.1316442867E-04 7.7080723253E-05 -7.1274766798E-06 - -2.1316442867E-04 -7.7080723253E-05 7.1274766798E-06 + 2.1316444918E-04 7.7080665513E-05 -7.1274876592E-06 + -2.1316444918E-04 -7.7080665513E-05 7.1274876592E-06 :F: - 1.6078357240E-01 4.6878323144E-04 -4.5072125807E-05 - -1.6078357240E-01 -4.6878323144E-04 4.5072125807E-05 + 1.6078351745E-01 4.6892965035E-04 -4.5085813762E-05 + -1.6078351745E-01 -4.6892965035E-04 4.5085813762E-05 :MIND: -O - O: 2.9798378667E+00 +O - O: 2.9798378481E+00 diff --git a/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refout b/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refout index 7381fedb..090913c3 100644 --- a/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refout +++ b/tests/O2_spin_spinparal_NVKG/standard/O2_spin_spinparal_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:55:41 2023 * +* Start time: Mon Jun 24 19:44:55 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,6 +85,7 @@ NP_BAND_PARAL: 12 NP_DOMAIN_PARAL: 2 1 2 NP_DOMAIN_PHI_PARAL: 4 3 4 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -102,332 +103,332 @@ Pseudocharge radii of atom type 1 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 314.85 MB Estimated memory per processor : 6.56 MB +WARNING: Atoms are too close to boundary for b calculation. ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6184412514E+01 4.0000E+00 3.963E-01 0.412 -2 -1.6076193545E+01 4.0000E+00 3.377E-01 0.169 -3 -1.5656505559E+01 4.0000E+00 1.237E-01 0.163 -4 -1.5555602220E+01 4.0000E+00 8.650E-02 0.163 -5 -1.5665569435E+01 4.0000E+00 7.315E-02 0.167 -6 -1.6030850113E+01 2.0000E+00 2.302E-01 0.154 -7 -1.6049360553E+01 2.0000E+00 2.218E-01 0.154 -8 -1.6079280807E+01 2.0000E+00 2.109E-01 0.166 -9 -1.6217009177E+01 2.0000E+00 1.222E-01 0.170 -10 -1.6310576518E+01 2.0000E+00 5.068E-02 0.160 -11 -1.6298252422E+01 2.0000E+00 5.049E-02 0.157 -12 -1.6335927243E+01 2.0000E+00 2.033E-02 0.166 -13 -1.6377057612E+01 2.0000E+00 1.885E-02 0.196 -14 -1.6395324256E+01 2.0000E+00 6.819E-03 0.160 -15 -1.6400576177E+01 2.0000E+00 5.948E-03 0.162 -16 -1.6411764295E+01 2.0000E+00 2.886E-03 0.160 -17 -1.6414700162E+01 2.0000E+00 2.283E-03 0.160 -18 -1.6415330400E+01 2.0000E+00 8.762E-04 0.157 -19 -1.6415443336E+01 2.0000E+00 5.671E-04 0.158 -20 -1.6415509220E+01 2.0000E+00 2.481E-04 0.150 -21 -1.6415523417E+01 2.0000E+00 1.824E-04 0.149 -22 -1.6415535658E+01 2.0000E+00 1.255E-04 0.185 -23 -1.6415548467E+01 2.0000E+00 7.308E-05 0.146 -24 -1.6415552975E+01 2.0000E+00 6.006E-05 0.148 -25 -1.6415559095E+01 2.0000E+00 3.695E-05 0.151 -26 -1.6415561826E+01 2.0000E+00 2.659E-05 0.140 -27 -1.6415562186E+01 2.0000E+00 1.995E-05 0.145 -28 -1.6415562864E+01 2.0000E+00 1.341E-05 0.138 -29 -1.6415563704E+01 2.0000E+00 9.153E-06 0.154 -30 -1.6415564103E+01 2.0000E+00 3.704E-06 0.133 -31 -1.6415564178E+01 2.0000E+00 2.928E-06 0.133 -32 -1.6415564311E+01 2.0000E+00 1.439E-06 0.122 -33 -1.6415564308E+01 2.0000E+00 1.096E-06 0.125 -34 -1.6415564334E+01 2.0000E+00 7.404E-07 0.125 -Total number of SCF: 34 +1 -1.6184433422E+01 4.0000E+00 3.963E-01 0.410 +2 -1.6062921933E+01 4.0000E+00 3.375E-01 0.166 +3 -1.5632370633E+01 4.0000E+00 1.242E-01 0.161 +4 -1.5528918173E+01 4.0000E+00 8.666E-02 0.158 +5 -1.5640224338E+01 4.0000E+00 7.315E-02 0.165 +6 -1.5999197561E+01 2.0000E+00 2.308E-01 0.151 +7 -1.6016883570E+01 2.0000E+00 2.226E-01 0.150 +8 -1.6048405707E+01 2.0000E+00 2.109E-01 0.166 +9 -1.6221043114E+01 2.0000E+00 1.000E-01 0.163 +10 -1.6289978220E+01 2.0000E+00 4.620E-02 0.161 +11 -1.6273987804E+01 2.0000E+00 5.023E-02 0.157 +12 -1.6324257569E+01 2.0000E+00 1.709E-02 0.162 +13 -1.6369105352E+01 2.0000E+00 1.857E-02 0.158 +14 -1.6390917140E+01 2.0000E+00 8.140E-03 0.155 +15 -1.6393473929E+01 2.0000E+00 6.534E-03 0.158 +16 -1.6405001441E+01 2.0000E+00 3.618E-03 0.160 +17 -1.6414858887E+01 2.0000E+00 1.260E-03 0.151 +18 -1.6415229697E+01 2.0000E+00 8.971E-04 0.153 +19 -1.6415427785E+01 2.0000E+00 6.189E-04 0.152 +20 -1.6415504815E+01 2.0000E+00 2.492E-04 0.166 +21 -1.6415514279E+01 2.0000E+00 1.923E-04 0.154 +22 -1.6415535174E+01 2.0000E+00 1.270E-04 0.148 +23 -1.6415546917E+01 2.0000E+00 1.022E-04 0.148 +24 -1.6415553098E+01 2.0000E+00 5.238E-05 0.146 +25 -1.6415561711E+01 2.0000E+00 3.472E-05 0.136 +26 -1.6415561507E+01 2.0000E+00 2.487E-05 0.142 +27 -1.6415563370E+01 2.0000E+00 1.296E-05 0.134 +28 -1.6415563575E+01 2.0000E+00 1.024E-05 0.135 +29 -1.6415564078E+01 2.0000E+00 6.573E-06 0.134 +30 -1.6415564225E+01 2.0000E+00 4.281E-06 0.130 +31 -1.6415564260E+01 2.0000E+00 2.617E-06 0.129 +32 -1.6415564281E+01 2.0000E+00 1.902E-06 0.131 +33 -1.6415564322E+01 2.0000E+00 8.451E-07 0.118 +Total number of SCF: 33 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6415564334E+01 (Ha/atom) -Total free energy : -3.2831128669E+01 (Ha) -Band structure energy : -6.6880679921E+00 (Ha) -Exchange correlation energy : -7.9311081389E+00 (Ha) +Free energy per atom : -1.6415564322E+01 (Ha/atom) +Total free energy : -3.2831128644E+01 (Ha) +Band structure energy : -6.6880457924E+00 (Ha) +Exchange correlation energy : -7.9311097269E+00 (Ha) Self and correction energy : -4.8020776578E+01 (Ha) --Entropy*kb*T : -2.5299262932E-13 (Ha) -Fermi level : -2.9941531944E-01 (Ha) -RMS force : 1.5865207500E-01 (Ha/Bohr) -Maximum force : 1.5865207500E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5297524987E-13 (Ha) +Fermi level : -2.9941336178E-01 (Ha) +RMS force : 1.5865359636E-01 (Ha/Bohr) +Maximum force : 1.5865359636E-01 (Ha/Bohr) Time for force calculation : 0.009 (sec) -MD step time : 5.625 (sec) +MD step time : 5.371 (sec) ======================================================================================== Self Consistent Field (SCF#2) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6415637152E+01 2.0000E+00 2.953E-03 0.149 -2 -1.6415631313E+01 2.0000E+00 1.980E-03 0.146 -3 -1.6415626088E+01 2.0000E+00 5.253E-04 0.144 -4 -1.6415625642E+01 2.0000E+00 1.145E-04 0.139 -5 -1.6415625642E+01 2.0000E+00 7.672E-05 0.143 -6 -1.6415625659E+01 2.0000E+00 3.093E-05 0.135 -7 -1.6415625693E+01 2.0000E+00 2.283E-05 0.140 -8 -1.6415625935E+01 2.0000E+00 1.078E-05 0.138 -9 -1.6415626052E+01 2.0000E+00 7.769E-06 0.138 -10 -1.6415626157E+01 2.0000E+00 4.287E-06 0.137 -11 -1.6415626223E+01 2.0000E+00 3.820E-06 0.138 -12 -1.6415626243E+01 2.0000E+00 2.292E-06 0.141 -13 -1.6415626282E+01 2.0000E+00 1.186E-06 0.130 -14 -1.6415626290E+01 2.0000E+00 9.320E-07 0.133 +1 -1.6415637143E+01 2.0000E+00 2.953E-03 0.147 +2 -1.6415631306E+01 2.0000E+00 1.980E-03 0.142 +3 -1.6415626081E+01 2.0000E+00 5.253E-04 0.141 +4 -1.6415625623E+01 2.0000E+00 1.145E-04 0.137 +5 -1.6415625619E+01 2.0000E+00 7.648E-05 0.142 +6 -1.6415625633E+01 2.0000E+00 2.696E-05 0.129 +7 -1.6415625675E+01 2.0000E+00 2.260E-05 0.143 +8 -1.6415625916E+01 2.0000E+00 1.081E-05 0.134 +9 -1.6415626033E+01 2.0000E+00 7.777E-06 0.136 +10 -1.6415626151E+01 2.0000E+00 4.202E-06 0.135 +11 -1.6415626225E+01 2.0000E+00 3.970E-06 0.133 +12 -1.6415626249E+01 2.0000E+00 2.088E-06 0.134 +13 -1.6415626285E+01 2.0000E+00 1.163E-06 0.129 +14 -1.6415626292E+01 2.0000E+00 9.187E-07 0.131 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6415626290E+01 (Ha/atom) -Total free energy : -3.2831252580E+01 (Ha) -Band structure energy : -6.6881526637E+00 (Ha) -Exchange correlation energy : -7.9311745759E+00 (Ha) +Free energy per atom : -1.6415626292E+01 (Ha/atom) +Total free energy : -3.2831252584E+01 (Ha) +Band structure energy : -6.6881534729E+00 (Ha) +Exchange correlation energy : -7.9311744555E+00 (Ha) Self and correction energy : -4.8020779220E+01 (Ha) --Entropy*kb*T : -2.5413870496E-13 (Ha) -Fermi level : -2.9941652100E-01 (Ha) -RMS force : 1.5868897292E-01 (Ha/Bohr) -Maximum force : 1.5868897292E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5376220926E-13 (Ha) +Fermi level : -2.9941504087E-01 (Ha) +RMS force : 1.5868891473E-01 (Ha/Bohr) +Maximum force : 1.5868891473E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 2.012 (sec) +MD step time : 1.993 (sec) ======================================================================================== Self Consistent Field (SCF#3) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6415718065E+01 2.0000E+00 3.411E-03 0.155 -2 -1.6415708474E+01 2.0000E+00 2.118E-03 0.145 -3 -1.6415701420E+01 2.0000E+00 4.264E-04 0.146 -4 -1.6415700991E+01 2.0000E+00 9.915E-05 0.134 -5 -1.6415700956E+01 2.0000E+00 6.515E-05 0.142 -6 -1.6415700941E+01 2.0000E+00 2.383E-05 0.143 -7 -1.6415701059E+01 2.0000E+00 1.334E-05 0.135 -8 -1.6415701103E+01 2.0000E+00 1.106E-05 0.137 -9 -1.6415701219E+01 2.0000E+00 7.411E-06 0.137 -10 -1.6415701287E+01 2.0000E+00 4.797E-06 0.138 -11 -1.6415701372E+01 2.0000E+00 2.761E-06 0.132 -12 -1.6415701378E+01 2.0000E+00 1.718E-06 0.136 -13 -1.6415701418E+01 2.0000E+00 8.104E-07 0.131 +1 -1.6415718066E+01 2.0000E+00 3.411E-03 0.153 +2 -1.6415708475E+01 2.0000E+00 2.118E-03 0.143 +3 -1.6415701422E+01 2.0000E+00 4.264E-04 0.142 +4 -1.6415700986E+01 2.0000E+00 9.919E-05 0.131 +5 -1.6415700949E+01 2.0000E+00 6.548E-05 0.138 +6 -1.6415700933E+01 2.0000E+00 2.942E-05 0.132 +7 -1.6415700953E+01 2.0000E+00 2.114E-05 0.140 +8 -1.6415701076E+01 2.0000E+00 1.141E-05 0.137 +9 -1.6415701220E+01 2.0000E+00 7.315E-06 0.138 +10 -1.6415701288E+01 2.0000E+00 4.591E-06 0.136 +11 -1.6415701378E+01 2.0000E+00 2.722E-06 0.130 +12 -1.6415701382E+01 2.0000E+00 1.636E-06 0.134 +13 -1.6415701420E+01 2.0000E+00 7.523E-07 0.129 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6415701418E+01 (Ha/atom) -Total free energy : -3.2831402835E+01 (Ha) -Band structure energy : -6.6884724241E+00 (Ha) -Exchange correlation energy : -7.9313480330E+00 (Ha) +Free energy per atom : -1.6415701420E+01 (Ha/atom) +Total free energy : -3.2831402840E+01 (Ha) +Band structure energy : -6.6884691388E+00 (Ha) +Exchange correlation energy : -7.9313482485E+00 (Ha) Self and correction energy : -4.8020777953E+01 (Ha) --Entropy*kb*T : -2.5356505230E-13 (Ha) -Fermi level : -2.9935987493E-01 (Ha) -RMS force : 1.5880271825E-01 (Ha/Bohr) -Maximum force : 1.5880271825E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5405160900E-13 (Ha) +Fermi level : -2.9936160099E-01 (Ha) +RMS force : 1.5880278259E-01 (Ha/Bohr) +Maximum force : 1.5880278259E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 1.875 (sec) +MD step time : 1.861 (sec) ======================================================================================== Self Consistent Field (SCF#4) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6415812298E+01 2.0000E+00 1.637E-03 0.139 -2 -1.6415812001E+01 2.0000E+00 1.087E-03 0.133 -3 -1.6415811768E+01 2.0000E+00 1.685E-04 0.134 -4 -1.6415811764E+01 2.0000E+00 5.279E-05 0.126 -5 -1.6415811766E+01 2.0000E+00 3.895E-05 0.130 -6 -1.6415811764E+01 2.0000E+00 1.120E-05 0.124 -7 -1.6415811766E+01 2.0000E+00 6.912E-06 0.127 -8 -1.6415811780E+01 2.0000E+00 3.205E-06 0.126 -9 -1.6415811782E+01 2.0000E+00 2.063E-06 0.127 -10 -1.6415811785E+01 2.0000E+00 1.057E-06 0.123 -11 -1.6415811791E+01 2.0000E+00 9.084E-07 0.128 +1 -1.6415812293E+01 2.0000E+00 1.637E-03 0.137 +2 -1.6415812001E+01 2.0000E+00 1.087E-03 0.151 +3 -1.6415811770E+01 2.0000E+00 1.685E-04 0.130 +4 -1.6415811766E+01 2.0000E+00 5.279E-05 0.124 +5 -1.6415811767E+01 2.0000E+00 3.894E-05 0.127 +6 -1.6415811765E+01 2.0000E+00 8.173E-06 0.120 +7 -1.6415811767E+01 2.0000E+00 6.706E-06 0.124 +8 -1.6415811781E+01 2.0000E+00 3.176E-06 0.123 +9 -1.6415811782E+01 2.0000E+00 2.065E-06 0.123 +10 -1.6415811786E+01 2.0000E+00 1.054E-06 0.119 +11 -1.6415811792E+01 2.0000E+00 9.047E-07 0.128 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6415811791E+01 (Ha/atom) -Total free energy : -3.2831623583E+01 (Ha) -Band structure energy : -6.6890497110E+00 (Ha) -Exchange correlation energy : -7.9316284026E+00 (Ha) +Free energy per atom : -1.6415811792E+01 (Ha/atom) +Total free energy : -3.2831623584E+01 (Ha) +Band structure energy : -6.6890491105E+00 (Ha) +Exchange correlation energy : -7.9316284117E+00 (Ha) Self and correction energy : -4.8020776721E+01 (Ha) --Entropy*kb*T : -2.5448047524E-13 (Ha) -Fermi level : -2.9927004228E-01 (Ha) -RMS force : 1.5897051133E-01 (Ha/Bohr) -Maximum force : 1.5897051133E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5343787087E-13 (Ha) +Fermi level : -2.9926573370E-01 (Ha) +RMS force : 1.5897052753E-01 (Ha/Bohr) +Maximum force : 1.5897052753E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) MD step time : 1.472 (sec) ======================================================================================== Self Consistent Field (SCF#5) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6415959377E+01 2.0000E+00 5.680E-04 0.133 -2 -1.6415959698E+01 2.0000E+00 4.283E-04 0.123 -3 -1.6415959865E+01 2.0000E+00 8.284E-05 0.120 -4 -1.6415959864E+01 2.0000E+00 5.688E-05 0.124 -5 -1.6415959861E+01 2.0000E+00 1.543E-05 0.124 -6 -1.6415959857E+01 2.0000E+00 7.955E-06 0.120 -7 -1.6415959853E+01 2.0000E+00 5.451E-06 0.123 -8 -1.6415959857E+01 2.0000E+00 2.276E-06 0.118 -9 -1.6415959857E+01 2.0000E+00 1.695E-06 0.121 -10 -1.6415959869E+01 2.0000E+00 9.097E-07 0.120 +1 -1.6415959374E+01 2.0000E+00 5.680E-04 0.130 +2 -1.6415959699E+01 2.0000E+00 4.283E-04 0.121 +3 -1.6415959865E+01 2.0000E+00 8.282E-05 0.119 +4 -1.6415959866E+01 2.0000E+00 5.688E-05 0.123 +5 -1.6415959861E+01 2.0000E+00 1.550E-05 0.122 +6 -1.6415959857E+01 2.0000E+00 1.070E-05 0.121 +7 -1.6415959852E+01 2.0000E+00 5.451E-06 0.120 +8 -1.6415959854E+01 2.0000E+00 2.275E-06 0.116 +9 -1.6415959854E+01 2.0000E+00 1.686E-06 0.118 +10 -1.6415959866E+01 2.0000E+00 8.960E-07 0.117 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6415959869E+01 (Ha/atom) -Total free energy : -3.2831919737E+01 (Ha) -Band structure energy : -6.6898529909E+00 (Ha) -Exchange correlation energy : -7.9320087458E+00 (Ha) +Free energy per atom : -1.6415959866E+01 (Ha/atom) +Total free energy : -3.2831919732E+01 (Ha) +Band structure energy : -6.6898523936E+00 (Ha) +Exchange correlation energy : -7.9320087765E+00 (Ha) Self and correction energy : -4.8020775536E+01 (Ha) --Entropy*kb*T : -2.5258663242E-13 (Ha) -Fermi level : -2.9913589710E-01 (Ha) -RMS force : 1.5918858471E-01 (Ha/Bohr) -Maximum force : 1.5918858471E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5372205656E-13 (Ha) +Fermi level : -2.9914051843E-01 (Ha) +RMS force : 1.5918855804E-01 (Ha/Bohr) +Maximum force : 1.5918855804E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 1.282 (sec) +MD step time : 1.278 (sec) ======================================================================================== Self Consistent Field (SCF#6) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6416144084E+01 2.0000E+00 5.692E-04 0.130 -2 -1.6416144403E+01 2.0000E+00 4.327E-04 0.157 -3 -1.6416144580E+01 2.0000E+00 8.257E-05 0.121 -4 -1.6416144583E+01 2.0000E+00 5.805E-05 0.127 -5 -1.6416144577E+01 2.0000E+00 1.847E-05 0.121 -6 -1.6416144575E+01 2.0000E+00 1.352E-05 0.123 -7 -1.6416144568E+01 2.0000E+00 5.516E-06 0.121 -8 -1.6416144571E+01 2.0000E+00 2.594E-06 0.117 -9 -1.6416144573E+01 2.0000E+00 1.814E-06 0.120 -10 -1.6416144586E+01 2.0000E+00 8.722E-07 0.117 +1 -1.6416144082E+01 2.0000E+00 5.692E-04 0.129 +2 -1.6416144403E+01 2.0000E+00 4.327E-04 0.122 +3 -1.6416144580E+01 2.0000E+00 8.259E-05 0.119 +4 -1.6416144583E+01 2.0000E+00 5.813E-05 0.127 +5 -1.6416144576E+01 2.0000E+00 2.103E-05 0.122 +6 -1.6416144574E+01 2.0000E+00 1.359E-05 0.119 +7 -1.6416144562E+01 2.0000E+00 5.518E-06 0.118 +8 -1.6416144566E+01 2.0000E+00 2.584E-06 0.119 +9 -1.6416144569E+01 2.0000E+00 1.813E-06 0.117 +10 -1.6416144582E+01 2.0000E+00 8.736E-07 0.114 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416144586E+01 (Ha/atom) -Total free energy : -3.2832289171E+01 (Ha) -Band structure energy : -6.6908513816E+00 (Ha) -Exchange correlation energy : -7.9324723037E+00 (Ha) +Free energy per atom : -1.6416144582E+01 (Ha/atom) +Total free energy : -3.2832289165E+01 (Ha) +Band structure energy : -6.6908509087E+00 (Ha) +Exchange correlation energy : -7.9324723249E+00 (Ha) Self and correction energy : -4.8020774401E+01 (Ha) --Entropy*kb*T : -2.5500229612E-13 (Ha) -Fermi level : -2.9899410399E-01 (Ha) -RMS force : 1.5945097663E-01 (Ha/Bohr) -Maximum force : 1.5945097663E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5387868438E-13 (Ha) +Fermi level : -2.9898947175E-01 (Ha) +RMS force : 1.5945098581E-01 (Ha/Bohr) +Maximum force : 1.5945098581E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 1.309 (sec) +MD step time : 1.276 (sec) ======================================================================================== Self Consistent Field (SCF#7) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6416362013E+01 2.0000E+00 5.691E-04 0.130 -2 -1.6416362323E+01 2.0000E+00 4.357E-04 0.126 -3 -1.6416362501E+01 2.0000E+00 8.127E-05 0.145 -4 -1.6416362493E+01 2.0000E+00 5.805E-05 0.125 -5 -1.6416362487E+01 2.0000E+00 1.558E-05 0.121 -6 -1.6416362484E+01 2.0000E+00 1.237E-05 0.124 -7 -1.6416362477E+01 2.0000E+00 5.562E-06 0.119 -8 -1.6416362479E+01 2.0000E+00 2.867E-06 0.117 -9 -1.6416362485E+01 2.0000E+00 1.921E-06 0.117 -10 -1.6416362495E+01 2.0000E+00 9.059E-07 0.114 +1 -1.6416362011E+01 2.0000E+00 5.691E-04 0.128 +2 -1.6416362322E+01 2.0000E+00 4.357E-04 0.119 +3 -1.6416362501E+01 2.0000E+00 8.127E-05 0.116 +4 -1.6416362493E+01 2.0000E+00 5.808E-05 0.123 +5 -1.6416362485E+01 2.0000E+00 1.719E-05 0.117 +6 -1.6416362483E+01 2.0000E+00 1.341E-05 0.118 +7 -1.6416362471E+01 2.0000E+00 5.564E-06 0.117 +8 -1.6416362476E+01 2.0000E+00 2.826E-06 0.114 +9 -1.6416362478E+01 2.0000E+00 1.914E-06 0.115 +10 -1.6416362490E+01 2.0000E+00 9.119E-07 0.111 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416362495E+01 (Ha/atom) -Total free energy : -3.2832724990E+01 (Ha) -Band structure energy : -6.6919844049E+00 (Ha) -Exchange correlation energy : -7.9330059102E+00 (Ha) +Free energy per atom : -1.6416362490E+01 (Ha/atom) +Total free energy : -3.2832724981E+01 (Ha) +Band structure energy : -6.6919843244E+00 (Ha) +Exchange correlation energy : -7.9330059262E+00 (Ha) Self and correction energy : -4.8020773318E+01 (Ha) --Entropy*kb*T : -2.5255220396E-13 (Ha) -Fermi level : -2.9881138211E-01 (Ha) -RMS force : 1.5974955204E-01 (Ha/Bohr) -Maximum force : 1.5974955204E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5320683954E-13 (Ha) +Fermi level : -2.9881405992E-01 (Ha) +RMS force : 1.5974940407E-01 (Ha/Bohr) +Maximum force : 1.5974940407E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 1.296 (sec) +MD step time : 1.250 (sec) ======================================================================================== Self Consistent Field (SCF#8) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6416608435E+01 2.0000E+00 5.684E-04 0.130 -2 -1.6416608733E+01 2.0000E+00 4.376E-04 0.137 -3 -1.6416608906E+01 2.0000E+00 7.926E-05 0.222 -4 -1.6416608897E+01 2.0000E+00 5.733E-05 0.288 -5 -1.6416608887E+01 2.0000E+00 1.510E-05 0.121 -6 -1.6416608886E+01 2.0000E+00 1.117E-05 0.134 -7 -1.6416608884E+01 2.0000E+00 5.463E-06 0.119 -8 -1.6416608882E+01 2.0000E+00 3.040E-06 0.115 -9 -1.6416608884E+01 2.0000E+00 1.955E-06 0.114 -10 -1.6416608903E+01 2.0000E+00 9.052E-07 0.113 +1 -1.6416608432E+01 2.0000E+00 5.684E-04 0.129 +2 -1.6416608731E+01 2.0000E+00 4.376E-04 0.120 +3 -1.6416608905E+01 2.0000E+00 7.925E-05 0.113 +4 -1.6416608895E+01 2.0000E+00 5.733E-05 0.119 +5 -1.6416608883E+01 2.0000E+00 1.499E-05 0.117 +6 -1.6416608879E+01 2.0000E+00 8.633E-06 0.116 +7 -1.6416608877E+01 2.0000E+00 5.429E-06 0.114 +8 -1.6416608871E+01 2.0000E+00 3.037E-06 0.113 +9 -1.6416608878E+01 2.0000E+00 1.955E-06 0.112 +10 -1.6416608898E+01 2.0000E+00 9.051E-07 0.110 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416608903E+01 (Ha/atom) -Total free energy : -3.2833217806E+01 (Ha) -Band structure energy : -6.6932145949E+00 (Ha) -Exchange correlation energy : -7.9335955046E+00 (Ha) +Free energy per atom : -1.6416608898E+01 (Ha/atom) +Total free energy : -3.2833217796E+01 (Ha) +Band structure energy : -6.6932145962E+00 (Ha) +Exchange correlation energy : -7.9335955164E+00 (Ha) Self and correction energy : -4.8020772275E+01 (Ha) --Entropy*kb*T : -2.5428425259E-13 (Ha) -Fermi level : -2.9862945956E-01 (Ha) -RMS force : 1.6007625812E-01 (Ha/Bohr) -Maximum force : 1.6007625812E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5340960658E-13 (Ha) +Fermi level : -2.9862587953E-01 (Ha) +RMS force : 1.6007642566E-01 (Ha/Bohr) +Maximum force : 1.6007642566E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 1.549 (sec) +MD step time : 1.234 (sec) ======================================================================================== Self Consistent Field (SCF#9) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6416878171E+01 2.0000E+00 5.674E-04 0.132 -2 -1.6416878462E+01 2.0000E+00 4.388E-04 0.123 -3 -1.6416878635E+01 2.0000E+00 7.728E-05 0.116 -4 -1.6416878626E+01 2.0000E+00 5.649E-05 0.122 -5 -1.6416878617E+01 2.0000E+00 1.612E-05 0.118 -6 -1.6416878617E+01 2.0000E+00 1.297E-05 0.118 -7 -1.6416878613E+01 2.0000E+00 5.385E-06 0.115 -8 -1.6416878605E+01 2.0000E+00 3.112E-06 0.119 -9 -1.6416878610E+01 2.0000E+00 1.977E-06 0.115 -10 -1.6416878631E+01 2.0000E+00 9.055E-07 0.111 +1 -1.6416878169E+01 2.0000E+00 5.674E-04 0.131 +2 -1.6416878460E+01 2.0000E+00 4.388E-04 0.119 +3 -1.6416878634E+01 2.0000E+00 7.731E-05 0.114 +4 -1.6416878625E+01 2.0000E+00 5.654E-05 0.124 +5 -1.6416878615E+01 2.0000E+00 1.905E-05 0.118 +6 -1.6416878614E+01 2.0000E+00 1.320E-05 0.115 +7 -1.6416878608E+01 2.0000E+00 5.407E-06 0.112 +8 -1.6416878599E+01 2.0000E+00 3.098E-06 0.112 +9 -1.6416878604E+01 2.0000E+00 1.979E-06 0.125 +10 -1.6416878627E+01 2.0000E+00 9.134E-07 0.110 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416878631E+01 (Ha/atom) -Total free energy : -3.2833757262E+01 (Ha) -Band structure energy : -6.6945189862E+00 (Ha) -Exchange correlation energy : -7.9342283717E+00 (Ha) +Free energy per atom : -1.6416878627E+01 (Ha/atom) +Total free energy : -3.2833757254E+01 (Ha) +Band structure energy : -6.6945187423E+00 (Ha) +Exchange correlation energy : -7.9342283891E+00 (Ha) Self and correction energy : -4.8020771260E+01 (Ha) --Entropy*kb*T : -2.5320681227E-13 (Ha) -Fermi level : -2.9842397022E-01 (Ha) -RMS force : 1.6042352877E-01 (Ha/Bohr) -Maximum force : 1.6042352877E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5447534031E-13 (Ha) +Fermi level : -2.9842914110E-01 (Ha) +RMS force : 1.6042356642E-01 (Ha/Bohr) +Maximum force : 1.6042356642E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 1.245 (sec) +MD step time : 1.248 (sec) ======================================================================================== Self Consistent Field (SCF#10) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6417166048E+01 2.0000E+00 5.664E-04 0.133 -2 -1.6417166339E+01 2.0000E+00 4.394E-04 0.121 -3 -1.6417166509E+01 2.0000E+00 7.550E-05 0.117 -4 -1.6417166500E+01 2.0000E+00 5.562E-05 0.123 -5 -1.6417166490E+01 2.0000E+00 1.570E-05 0.120 -6 -1.6417166489E+01 2.0000E+00 1.278E-05 0.119 -7 -1.6417166485E+01 2.0000E+00 5.295E-06 0.117 -8 -1.6417166477E+01 2.0000E+00 3.186E-06 0.115 -9 -1.6417166486E+01 2.0000E+00 1.988E-06 0.113 -10 -1.6417166506E+01 2.0000E+00 9.089E-07 0.111 +1 -1.6417166045E+01 2.0000E+00 5.664E-04 0.131 +2 -1.6417166337E+01 2.0000E+00 4.394E-04 0.120 +3 -1.6417166508E+01 2.0000E+00 7.558E-05 0.116 +4 -1.6417166502E+01 2.0000E+00 5.582E-05 0.126 +5 -1.6417166492E+01 2.0000E+00 2.453E-05 0.120 +6 -1.6417166488E+01 2.0000E+00 1.311E-05 0.116 +7 -1.6417166480E+01 2.0000E+00 5.305E-06 0.114 +8 -1.6417166475E+01 2.0000E+00 3.194E-06 0.112 +9 -1.6417166475E+01 2.0000E+00 1.986E-06 0.111 +10 -1.6417166499E+01 2.0000E+00 9.135E-07 0.109 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6417166506E+01 (Ha/atom) -Total free energy : -3.2834333012E+01 (Ha) -Band structure energy : -6.6958759288E+00 (Ha) -Exchange correlation energy : -7.9348940804E+00 (Ha) +Free energy per atom : -1.6417166499E+01 (Ha/atom) +Total free energy : -3.2834332999E+01 (Ha) +Band structure energy : -6.6958755880E+00 (Ha) +Exchange correlation energy : -7.9348941466E+00 (Ha) Self and correction energy : -4.8020770271E+01 (Ha) --Entropy*kb*T : -2.5292284258E-13 (Ha) -Fermi level : -2.9821243890E-01 (Ha) -RMS force : 1.6078426212E-01 (Ha/Bohr) -Maximum force : 1.6078426212E-01 (Ha/Bohr) +-Entropy*kb*T : -2.5439414434E-13 (Ha) +Fermi level : -2.9821844394E-01 (Ha) +RMS force : 1.6078420760E-01 (Ha/Bohr) +Maximum force : 1.6078420760E-01 (Ha/Bohr) Time for force calculation : 0.007 (sec) -MD step time : 1.244 (sec) +MD step time : 1.257 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.936 sec +Total walltime : 18.277 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/P_triclinic/high_accuracy/P_triclinic.refout b/tests/P_triclinic/high_accuracy/P_triclinic.refout index 43318f9a..57da6076 100644 --- a/tests/P_triclinic/high_accuracy/P_triclinic.refout +++ b/tests/P_triclinic/high_accuracy/P_triclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:10:46 2023 * +* Start time: Mon Jun 24 20:10:43 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -86,27 +86,28 @@ Pseudocharge radii of atom type 1 : 7.62 7.62 7.61 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 343.70 MB Estimated memory per processor : 3.58 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7454347894E+00 1.158E-01 0.998 -2 -6.8343436465E+00 9.921E-02 0.372 -3 -6.8633058798E+00 6.689E-02 0.391 -4 -6.8690050772E+00 5.855E-02 0.355 -5 -6.8752531032E+00 2.320E-02 0.348 -6 -6.8762757465E+00 8.481E-03 0.326 -7 -6.8763039605E+00 8.326E-03 0.337 -8 -6.8763997218E+00 3.889E-03 0.335 -9 -6.8764215502E+00 2.155E-03 0.318 -10 -6.8764277707E+00 9.985E-04 0.318 -11 -6.8764294710E+00 1.700E-04 0.340 -12 -6.8764295018E+00 1.085E-04 0.282 -13 -6.8764295205E+00 3.257E-05 0.282 -14 -6.8764295132E+00 1.958E-05 0.264 -15 -6.8764295174E+00 5.776E-06 0.264 -16 -6.8764295146E+00 1.747E-06 0.248 -17 -6.8764295209E+00 8.500E-07 0.229 +1 -6.7454347894E+00 1.158E-01 1.048 +2 -6.8343436465E+00 9.921E-02 0.388 +3 -6.8633058798E+00 6.689E-02 0.421 +4 -6.8690050772E+00 5.855E-02 0.360 +5 -6.8752531032E+00 2.320E-02 0.344 +6 -6.8762757465E+00 8.481E-03 0.354 +7 -6.8763039605E+00 8.326E-03 0.344 +8 -6.8763997218E+00 3.889E-03 0.343 +9 -6.8764215502E+00 2.155E-03 0.337 +10 -6.8764277707E+00 9.985E-04 0.402 +11 -6.8764294710E+00 1.700E-04 0.298 +12 -6.8764295018E+00 1.085E-04 0.300 +13 -6.8764295205E+00 3.257E-05 0.299 +14 -6.8764295132E+00 1.958E-05 0.265 +15 -6.8764295174E+00 5.776E-06 0.275 +16 -6.8764295146E+00 1.747E-06 0.264 +17 -6.8764295209E+00 8.500E-07 0.246 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -116,18 +117,18 @@ Total free energy : -2.7505718084E+01 (Ha) Band structure energy : 1.0823137239E+00 (Ha) Exchange correlation energy : -8.3771726535E+00 (Ha) Self and correction energy : -5.3689804998E+01 (Ha) --Entropy*kb*T : -8.1320110158E-05 (Ha) +-Entropy*kb*T : -8.1320110159E-05 (Ha) Fermi level : 2.6926610817E-01 (Ha) -RMS force : 6.2337821253E-02 (Ha/Bohr) -Maximum force : 6.7423111932E-02 (Ha/Bohr) -Time for force calculation : 0.058 (sec) +RMS force : 6.2337821251E-02 (Ha/Bohr) +Maximum force : 6.7423111928E-02 (Ha/Bohr) +Time for force calculation : 0.057 (sec) Pressure : 3.9141328945E+01 (GPa) -Maximum stress : 7.2124077852E+01 (GPa) -Time for stress calculation : 0.118 (sec) +Maximum stress : 7.2124077853E+01 (GPa) +Time for stress calculation : 0.114 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.839 sec +Total walltime : 7.279 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/P_triclinic/high_accuracy/P_triclinic.refstatic b/tests/P_triclinic/high_accuracy/P_triclinic.refstatic index 98258043..fe19bba5 100644 --- a/tests/P_triclinic/high_accuracy/P_triclinic.refstatic +++ b/tests/P_triclinic/high_accuracy/P_triclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -2.750571808371252E+01 +Total free energy (Ha): -2.750571808371542E+01 Atomic forces (Ha/Bohr): - 4.9520879711E-02 -4.4949784313E-02 -8.5484142049E-03 - -4.9520643976E-02 4.4949707182E-02 8.5486138324E-03 - -4.1405411211E-02 3.9505456457E-02 1.6694226835E-03 - 4.1405175476E-02 -3.9505379326E-02 -1.6696223110E-03 + 4.9520879708E-02 -4.4949784311E-02 -8.5484142000E-03 + -4.9520643975E-02 4.4949707177E-02 8.5486138234E-03 + -4.1405411210E-02 3.9505456459E-02 1.6694226794E-03 + 4.1405175476E-02 -3.9505379325E-02 -1.6696223028E-03 Stress (GPa): - -6.1073797919E+01 2.1849453984E+00 3.0321506144E+01 - 2.1849453984E+00 -7.2124077852E+01 3.5781859623E+01 - 3.0321506144E+01 3.5781859623E+01 1.5773888938E+01 + -6.1073797919E+01 2.1849453988E+00 3.0321506145E+01 + 2.1849453988E+00 -7.2124077853E+01 3.5781859623E+01 + 3.0321506145E+01 3.5781859623E+01 1.5773888938E+01 diff --git a/tests/P_triclinic/standard/P_triclinic.refout b/tests/P_triclinic/standard/P_triclinic.refout index 2c1b6dca..25f8dc31 100644 --- a/tests/P_triclinic/standard/P_triclinic.refout +++ b/tests/P_triclinic/standard/P_triclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:20 2023 * +* Start time: Mon Jun 24 19:45:32 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -86,6 +86,7 @@ Pseudocharge radii of atom type 1 : 8.09 8.10 8.20 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 74.31 MB Estimated memory per processor : 1.55 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== @@ -93,18 +94,18 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -6.8468583026E+00 7.120E-02 0.388 2 -6.8736451934E+00 2.875E-02 0.135 3 -6.8756497317E+00 1.857E-02 0.130 -4 -6.8760003125E+00 1.490E-02 0.129 +4 -6.8760003125E+00 1.490E-02 0.130 5 -6.8763407750E+00 7.352E-03 0.128 -6 -6.8764244320E+00 2.618E-03 0.125 -7 -6.8764248990E+00 2.007E-03 0.119 +6 -6.8764244320E+00 2.618E-03 0.124 +7 -6.8764248990E+00 2.007E-03 0.120 8 -6.8764303327E+00 6.125E-04 0.117 -9 -6.8764304695E+00 4.217E-04 0.119 -10 -6.8764308034E+00 1.448E-04 0.116 +9 -6.8764304695E+00 4.217E-04 0.118 +10 -6.8764308034E+00 1.448E-04 0.115 11 -6.8764308514E+00 3.718E-05 0.110 -12 -6.8764308437E+00 1.136E-05 0.106 -13 -6.8764308519E+00 4.655E-06 0.100 -14 -6.8764308501E+00 1.070E-06 0.098 -15 -6.8764308617E+00 4.354E-07 0.123 +12 -6.8764308437E+00 1.136E-05 0.105 +13 -6.8764308519E+00 4.655E-06 0.099 +14 -6.8764308501E+00 1.070E-06 0.097 +15 -6.8764308617E+00 4.354E-07 0.091 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -114,18 +115,18 @@ Total free energy : -2.7505723447E+01 (Ha) Band structure energy : 1.0823102676E+00 (Ha) Exchange correlation energy : -8.3771732938E+00 (Ha) Self and correction energy : -5.3689891149E+01 (Ha) --Entropy*kb*T : -8.1301229253E-05 (Ha) +-Entropy*kb*T : -8.1301229248E-05 (Ha) Fermi level : 2.6926561418E-01 (Ha) -RMS force : 6.2337012586E-02 (Ha/Bohr) -Maximum force : 6.7423396938E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) +RMS force : 6.2337012589E-02 (Ha/Bohr) +Maximum force : 6.7423396942E-02 (Ha/Bohr) +Time for force calculation : 0.047 (sec) Pressure : 3.9161958744E+01 (GPa) Maximum stress : 7.2134940966E+01 (GPa) Time for stress calculation : 0.108 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.418 sec +Total walltime : 2.446 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/P_triclinic/standard/P_triclinic.refstatic b/tests/P_triclinic/standard/P_triclinic.refstatic index 267cb7bd..244ffd12 100644 --- a/tests/P_triclinic/standard/P_triclinic.refstatic +++ b/tests/P_triclinic/standard/P_triclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -2.750572344679786E+01 +Total free energy (Ha): -2.750572344679469E+01 Atomic forces (Ha/Bohr): - 4.9517972286E-02 -4.4953350499E-02 -8.5482178891E-03 - -4.9518249170E-02 4.4953214283E-02 8.5478640232E-03 - -4.1406630319E-02 3.9501038261E-02 1.6708549540E-03 - 4.1406907203E-02 -3.9500902045E-02 -1.6705010880E-03 + 4.9517972290E-02 -4.4953350501E-02 -8.5482178919E-03 + -4.9518249170E-02 4.4953214289E-02 8.5478640243E-03 + -4.1406630324E-02 3.9501038259E-02 1.6708549605E-03 + 4.1406907203E-02 -3.9500902047E-02 -1.6705010929E-03 Stress (GPa): - -6.1112995744E+01 2.2078436896E+00 3.0332940257E+01 - 2.2078436896E+00 -7.2134940966E+01 3.5783105622E+01 - 3.0332940257E+01 3.5783105622E+01 1.5762060477E+01 + -6.1112995744E+01 2.2078436894E+00 3.0332940256E+01 + 2.2078436894E+00 -7.2134940966E+01 3.5783105622E+01 + 3.0332940256E+01 3.5783105622E+01 1.5762060478E+01 diff --git a/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout b/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout index bdf25537..9887b697 100644 --- a/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout +++ b/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:45:25 2023 * +* Start time: Mon Jun 24 20:00:16 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -94,23 +94,24 @@ Pseudocharge radii of atom type 2 : 6.60 6.60 6.65 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 3.25 GB Estimated memory per processor : 34.67 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2673997215E+02 1.008E-01 30.998 -2 -1.2683121159E+02 4.577E-02 7.789 -3 -1.2682870293E+02 1.276E-02 7.829 -4 -1.2682923408E+02 5.875E-03 7.806 -5 -1.2682921287E+02 1.174E-03 7.769 -6 -1.2682920876E+02 3.721E-04 7.855 -7 -1.2682920931E+02 2.223E-04 7.728 -8 -1.2682920953E+02 6.450E-05 7.720 -9 -1.2682920942E+02 3.617E-05 7.755 -10 -1.2682920947E+02 1.068E-05 7.660 -11 -1.2682920944E+02 3.447E-06 8.473 -12 -1.2682920951E+02 3.015E-06 7.622 -13 -1.2682920943E+02 7.876E-07 7.649 +1 -1.2673997215E+02 1.008E-01 30.438 +2 -1.2683121159E+02 4.577E-02 7.749 +3 -1.2682870293E+02 1.276E-02 7.206 +4 -1.2682923408E+02 5.875E-03 7.200 +5 -1.2682921287E+02 1.174E-03 7.631 +6 -1.2682920876E+02 3.721E-04 7.566 +7 -1.2682920931E+02 2.223E-04 10.612 +8 -1.2682920953E+02 6.450E-05 7.449 +9 -1.2682920942E+02 3.617E-05 7.513 +10 -1.2682920947E+02 1.068E-05 7.247 +11 -1.2682920944E+02 3.447E-06 7.485 +12 -1.2682920951E+02 3.015E-06 7.232 +13 -1.2682920943E+02 7.876E-07 7.718 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -124,14 +125,14 @@ Self and correction energy : -3.6613589925E+02 (Ha) Fermi level : 5.3520579145E-01 (Ha) RMS force : 4.5673611562E-01 (Ha/Bohr) Maximum force : 4.5673611562E-01 (Ha/Bohr) -Time for force calculation : 0.142 (sec) +Time for force calculation : 0.172 (sec) Pressure : 8.3380833687E+01 (GPa) Maximum stress : 1.7602332319E+02 (GPa) -Time for stress calculation : 0.440 (sec) +Time for stress calculation : 0.399 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 126.582 sec +Total walltime : 130.000 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/PtAu_SOC/standard/PtAu_SOC.refout b/tests/PtAu_SOC/standard/PtAu_SOC.refout index baa24ce2..6b2b8e97 100644 --- a/tests/PtAu_SOC/standard/PtAu_SOC.refout +++ b/tests/PtAu_SOC/standard/PtAu_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:22 2023 * +* Start time: Mon Jun 24 19:43:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -94,22 +94,23 @@ Pseudocharge radii of atom type 2 : 7.42 7.42 7.37 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 134.06 MB Estimated memory per processor : 2.79 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2691190056E+02 9.715E-02 1.554 -2 -1.2684783320E+02 4.677E-02 0.382 -3 -1.2682901523E+02 1.165E-02 0.379 -4 -1.2682867761E+02 6.223E-03 0.378 -5 -1.2682860379E+02 1.089E-03 0.378 -6 -1.2682859941E+02 3.248E-04 0.375 -7 -1.2682859988E+02 1.056E-04 0.394 -8 -1.2682859990E+02 4.562E-05 0.376 -9 -1.2682859994E+02 2.343E-05 0.377 -10 -1.2682859991E+02 5.249E-06 0.374 -11 -1.2682859991E+02 1.186E-06 0.370 -12 -1.2682859979E+02 5.972E-07 0.369 +1 -1.2691190056E+02 9.715E-02 1.469 +2 -1.2684783320E+02 4.677E-02 0.371 +3 -1.2682901523E+02 1.165E-02 0.367 +4 -1.2682867761E+02 6.223E-03 0.367 +5 -1.2682860379E+02 1.089E-03 0.368 +6 -1.2682859941E+02 3.248E-04 0.364 +7 -1.2682859988E+02 1.056E-04 0.361 +8 -1.2682859990E+02 4.562E-05 0.361 +9 -1.2682859994E+02 2.343E-05 0.360 +10 -1.2682859991E+02 5.249E-06 0.359 +11 -1.2682859991E+02 1.186E-06 0.358 +12 -1.2682859979E+02 5.972E-07 0.359 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -130,7 +131,7 @@ Time for stress calculation : 0.047 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.932 sec +Total walltime : 5.965 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout b/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout index d0dbdff2..6efc0b38 100644 --- a/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout +++ b/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:10:27 2023 * +* Start time: Mon Jun 24 20:10:23 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -70,6 +70,7 @@ NP_BAND_PARAL: 3 NP_DOMAIN_PARAL: 2 2 2 NP_DOMAIN_PHI_PARAL: 4 5 4 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -89,23 +90,24 @@ Pseudocharge radii of atom type 1 : 8.40 8.00 8.40 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 69.88 MB Estimated memory per processor : 745.38 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2141792647E+00 1.926E-01 0.305 -2 -4.2153613585E+00 1.438E-01 0.085 -3 -4.2140141966E+00 1.873E-02 0.077 -4 -4.2140564582E+00 1.209E-02 0.075 -5 -4.2141558410E+00 1.839E-03 0.072 -6 -4.2141574544E+00 1.277E-03 0.072 -7 -4.2141589228E+00 2.256E-04 0.070 -8 -4.2141589659E+00 1.195E-04 0.069 -9 -4.2141589690E+00 2.758E-05 0.067 -10 -4.2141589836E+00 1.115E-05 0.067 -11 -4.2141589793E+00 4.338E-06 0.067 -12 -4.2141589772E+00 1.341E-06 0.065 -13 -4.2141589727E+00 8.754E-07 0.064 +1 -4.2141792647E+00 1.926E-01 0.280 +2 -4.2153613585E+00 1.438E-01 0.080 +3 -4.2140141966E+00 1.873E-02 0.073 +4 -4.2140564582E+00 1.209E-02 0.070 +5 -4.2141558410E+00 1.839E-03 0.070 +6 -4.2141574544E+00 1.277E-03 0.070 +7 -4.2141589228E+00 2.256E-04 0.067 +8 -4.2141589659E+00 1.195E-04 0.067 +9 -4.2141589690E+00 2.758E-05 0.064 +10 -4.2141589836E+00 1.115E-05 0.065 +11 -4.2141589793E+00 4.338E-06 0.063 +12 -4.2141589772E+00 1.341E-06 0.062 +13 -4.2141589727E+00 8.754E-07 0.062 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -119,14 +121,14 @@ Self and correction energy : -1.4377025732E+01 (Ha) Fermi level : 1.2424664983E-01 (Ha) RMS force : 3.8729324916E-03 (Ha/Bohr) Maximum force : 3.8729324916E-03 (Ha/Bohr) -Time for force calculation : 0.022 (sec) +Time for force calculation : 0.021 (sec) Pressure : -5.6028790991E+00 (GPa) Maximum stress : 5.6756079551E+00 (GPa) Time for stress calculation : 0.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.415 sec +Total walltime : 1.435 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_domain_paral/standard/Si2_domain_paral.refout b/tests/Si2_domain_paral/standard/Si2_domain_paral.refout index 8aab0416..1ce31daf 100644 --- a/tests/Si2_domain_paral/standard/Si2_domain_paral.refout +++ b/tests/Si2_domain_paral/standard/Si2_domain_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:08 2023 * +* Start time: Mon Jun 24 19:45:21 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -70,6 +70,7 @@ NP_BAND_PARAL: 3 NP_DOMAIN_PARAL: 1 2 2 NP_DOMAIN_PHI_PARAL: 3 4 4 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -89,23 +90,24 @@ Pseudocharge radii of atom type 1 : 8.40 8.00 8.40 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 69.87 MB Estimated memory per processor : 1.46 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2145584579E+00 1.926E-01 0.362 -2 -4.2154509000E+00 1.436E-01 0.105 -3 -4.2140076244E+00 1.574E-02 0.101 -4 -4.2140585130E+00 1.161E-02 0.100 -5 -4.2141557945E+00 1.537E-03 0.098 -6 -4.2141574815E+00 1.090E-03 0.100 -7 -4.2141589527E+00 1.475E-04 0.097 -8 -4.2141589729E+00 8.880E-05 0.097 -9 -4.2141589766E+00 1.932E-05 0.095 -10 -4.2141589804E+00 1.058E-05 0.095 -11 -4.2141589803E+00 2.717E-06 0.094 -12 -4.2141589797E+00 1.013E-06 0.093 -13 -4.2141589752E+00 3.163E-07 0.091 +1 -4.2145584579E+00 1.926E-01 0.345 +2 -4.2154509000E+00 1.436E-01 0.109 +3 -4.2140076244E+00 1.574E-02 0.096 +4 -4.2140585130E+00 1.161E-02 0.097 +5 -4.2141557945E+00 1.537E-03 0.094 +6 -4.2141574815E+00 1.090E-03 0.095 +7 -4.2141589527E+00 1.475E-04 0.092 +8 -4.2141589729E+00 8.880E-05 0.093 +9 -4.2141589766E+00 1.932E-05 0.091 +10 -4.2141589804E+00 1.058E-05 0.091 +11 -4.2141589803E+00 2.717E-06 0.090 +12 -4.2141589797E+00 1.013E-06 0.088 +13 -4.2141589752E+00 3.163E-07 0.087 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -119,14 +121,14 @@ Self and correction energy : -1.4377025732E+01 (Ha) Fermi level : 1.2424663401E-01 (Ha) RMS force : 3.8729427300E-03 (Ha/Bohr) Maximum force : 3.8729427300E-03 (Ha/Bohr) -Time for force calculation : 0.026 (sec) +Time for force calculation : 0.025 (sec) Pressure : -5.6028757797E+00 (GPa) Maximum stress : 5.6756100617E+00 (GPa) Time for stress calculation : 0.060 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.717 sec +Total walltime : 1.679 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout b/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout index 59eb16d4..04d3ee75 100644 --- a/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout +++ b/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:47:33 2023 * +* Start time: Mon Jun 24 20:02:27 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,95 +98,96 @@ Pseudocharge radii of atom type 1 : 8.90 8.90 8.90 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.91 GB Estimated memory per processor : 20.39 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.5884804377E+00 2.246E-01 4.541 -2 -3.6887556463E+00 1.626E-01 1.160 -3 -3.6954393617E+00 9.475E-02 1.189 -4 -3.6951443298E+00 1.902E-02 1.130 -5 -3.6954136697E+00 1.190E-02 1.154 -6 -3.6954471700E+00 3.221E-03 1.125 -7 -3.6954507321E+00 2.220E-03 1.153 -8 -3.6954506207E+00 9.088E-04 1.140 +1 -3.5884804377E+00 2.246E-01 4.291 +2 -3.6887556463E+00 1.626E-01 1.131 +3 -3.6954393617E+00 9.475E-02 1.149 +4 -3.6951443298E+00 1.902E-02 1.151 +5 -3.6954136697E+00 1.190E-02 1.341 +6 -3.6954471700E+00 3.221E-03 1.094 +7 -3.6954507321E+00 2.220E-03 1.112 +8 -3.6954506207E+00 9.088E-04 1.083 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 0.500 (sec) -1 -3.7018039582E+00 5.000E-03 1.568 -2 -3.7018932106E+00 4.367E-03 1.221 -3 -3.7018948404E+00 4.251E-03 1.216 -4 -3.7018934667E+00 3.016E-03 1.181 -5 -3.7018929986E+00 2.506E-03 1.197 -6 -3.7018917132E+00 5.570E-04 1.207 -7 -3.7018915939E+00 3.476E-04 1.183 -8 -3.7018916180E+00 5.855E-05 1.190 -9 -3.7018916398E+00 1.535E-05 1.780 -10 -3.7018915188E+00 8.255E-06 1.142 -11 -3.7018916277E+00 1.106E-06 1.155 -12 -3.7018917530E+00 4.881E-07 1.145 +No.1 Exx outer loop. ACE timing: 0.454 (sec) +1 -3.7018039582E+00 5.000E-03 1.533 +2 -3.7018932106E+00 4.367E-03 1.171 +3 -3.7018948404E+00 4.251E-03 1.201 +4 -3.7018934667E+00 3.016E-03 1.190 +5 -3.7018929986E+00 2.506E-03 1.215 +6 -3.7018917132E+00 5.570E-04 1.183 +7 -3.7018915939E+00 3.476E-04 1.141 +8 -3.7018916180E+00 5.855E-05 1.138 +9 -3.7018916398E+00 1.535E-05 1.119 +10 -3.7018915188E+00 8.255E-06 1.145 +11 -3.7018916277E+00 1.106E-06 1.130 +12 -3.7018917530E+00 4.881E-07 1.137 Total number of SCF: 12 Exx outer loop error: 1.5631184454e-04 -No.2 Exx outer loop. ACE timing: 0.444 (sec) -1 -3.7019491117E+00 1.257E-03 1.549 -2 -3.7019492953E+00 9.563E-04 1.216 -3 -3.7019490537E+00 3.590E-04 1.214 -4 -3.7019491011E+00 7.882E-05 1.164 -5 -3.7019491100E+00 5.460E-05 1.188 -6 -3.7019491513E+00 9.505E-06 1.166 -7 -3.7019491123E+00 5.860E-06 1.187 -8 -3.7019490424E+00 2.835E-06 1.218 -9 -3.7019492068E+00 1.531E-06 1.147 -10 -3.7019491931E+00 3.180E-07 1.148 +No.2 Exx outer loop. ACE timing: 0.440 (sec) +1 -3.7019491117E+00 1.257E-03 1.508 +2 -3.7019492953E+00 9.563E-04 1.209 +3 -3.7019490537E+00 3.590E-04 1.149 +4 -3.7019491011E+00 7.882E-05 1.132 +5 -3.7019491100E+00 5.460E-05 1.162 +6 -3.7019491513E+00 9.505E-06 1.118 +7 -3.7019491123E+00 5.860E-06 1.225 +8 -3.7019490424E+00 2.835E-06 1.105 +9 -3.7019492068E+00 1.531E-06 1.106 +10 -3.7019491931E+00 3.180E-07 1.116 Total number of SCF: 10 Exx outer loop error: 5.2146796554e-05 -No.3 Exx outer loop. ACE timing: 0.442 (sec) -1 -3.7019529354E+00 3.644E-04 1.534 -2 -3.7019529078E+00 3.057E-04 1.209 -3 -3.7019528823E+00 5.398E-05 1.164 -4 -3.7019529077E+00 2.377E-05 1.156 -5 -3.7019529169E+00 4.666E-06 1.158 -6 -3.7019529625E+00 3.378E-06 1.141 -7 -3.7019529812E+00 1.776E-06 1.132 -8 -3.7019529385E+00 1.033E-06 1.153 -9 -3.7019528501E+00 4.846E-07 1.151 +No.3 Exx outer loop. ACE timing: 0.439 (sec) +1 -3.7019529354E+00 3.644E-04 1.570 +2 -3.7019529078E+00 3.057E-04 1.188 +3 -3.7019528823E+00 5.398E-05 1.133 +4 -3.7019529077E+00 2.377E-05 1.126 +5 -3.7019529169E+00 4.666E-06 1.171 +6 -3.7019529625E+00 3.378E-06 1.109 +7 -3.7019529812E+00 1.776E-06 1.105 +8 -3.7019529385E+00 1.033E-06 1.097 +9 -3.7019528501E+00 4.846E-07 1.093 Total number of SCF: 9 Exx outer loop error: 1.4782540121e-05 -No.4 Exx outer loop. ACE timing: 0.444 (sec) -1 -3.7019532107E+00 1.299E-04 1.564 -2 -3.7019531907E+00 1.060E-04 1.169 -3 -3.7019532298E+00 9.027E-06 1.138 -4 -3.7019533201E+00 6.155E-06 1.172 -5 -3.7019533080E+00 2.446E-06 1.132 -6 -3.7019532799E+00 1.459E-06 1.231 -7 -3.7019532823E+00 3.664E-07 1.146 +No.4 Exx outer loop. ACE timing: 0.439 (sec) +1 -3.7019532107E+00 1.299E-04 1.533 +2 -3.7019531907E+00 1.060E-04 1.141 +3 -3.7019532298E+00 9.027E-06 1.110 +4 -3.7019533201E+00 6.155E-06 1.143 +5 -3.7019533080E+00 2.446E-06 1.098 +6 -3.7019532799E+00 1.459E-06 1.102 +7 -3.7019532823E+00 3.664E-07 1.091 Total number of SCF: 7 Exx outer loop error: 4.1720217122e-06 -No.5 Exx outer loop. ACE timing: 0.442 (sec) -1 -3.7019533990E+00 5.606E-05 1.521 -2 -3.7019531890E+00 4.301E-05 1.187 -3 -3.7019532117E+00 5.327E-06 1.136 -4 -3.7019533173E+00 2.346E-06 1.134 -5 -3.7019533166E+00 6.114E-07 1.146 +No.5 Exx outer loop. ACE timing: 0.463 (sec) +1 -3.7019533990E+00 5.606E-05 1.483 +2 -3.7019531890E+00 4.301E-05 1.132 +3 -3.7019532117E+00 5.327E-06 1.115 +4 -3.7019533173E+00 2.346E-06 1.129 +5 -3.7019533166E+00 6.114E-07 1.091 Total number of SCF: 5 Exx outer loop error: 1.2194337249e-06 -No.6 Exx outer loop. ACE timing: 0.442 (sec) -1 -3.7019532636E+00 2.672E-05 1.528 -2 -3.7019532213E+00 1.970E-05 1.188 -3 -3.7019531908E+00 1.192E-06 1.122 -4 -3.7019532687E+00 6.855E-07 1.159 +No.6 Exx outer loop. ACE timing: 0.439 (sec) +1 -3.7019532636E+00 2.672E-05 1.478 +2 -3.7019532213E+00 1.970E-05 1.126 +3 -3.7019531908E+00 1.192E-06 1.105 +4 -3.7019532687E+00 6.855E-07 1.101 Total number of SCF: 4 Exx outer loop error: 3.6786303786e-07 -No.7 Exx outer loop. ACE timing: 0.441 (sec) -1 -3.7019532535E+00 1.294E-05 1.503 -2 -3.7019532726E+00 9.408E-06 1.175 -3 -3.7019532438E+00 2.621E-07 1.320 +No.7 Exx outer loop. ACE timing: 0.439 (sec) +1 -3.7019532535E+00 1.294E-05 1.470 +2 -3.7019532726E+00 9.408E-06 1.163 +3 -3.7019532438E+00 2.621E-07 1.090 Total number of SCF: 3 Exx outer loop error: 1.2453572473e-07 ==================================================================== @@ -201,14 +202,14 @@ Self and correction energy : -5.3952421421E+01 (Ha) Fermi level : 7.3335762336E-01 (Ha) RMS force : 2.9349098279E-01 (Ha/Bohr) Maximum force : 2.9349098279E-01 (Ha/Bohr) -Time for force calculation : 0.041 (sec) +Time for force calculation : 0.058 (sec) Pressure : 3.0464175485E+02 (GPa) Maximum stress : 3.5195485268E+02 (GPa) -Time for stress calculation : 0.638 (sec) +Time for stress calculation : 0.636 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 79.502 sec +Total walltime : 79.284 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout b/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout index 0ab9253e..d189f190 100644 --- a/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout +++ b/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:32 2023 * +* Start time: Mon Jun 24 19:43:10 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -98,88 +98,89 @@ Pseudocharge radii of atom type 1 : 9.60 9.60 9.60 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 30.61 MB Estimated memory per processor : 653.02 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7071717778E+00 2.244E-01 0.204 -2 -3.7007988786E+00 1.555E-01 0.093 -3 -3.6952245695E+00 1.959E-02 0.053 -4 -3.6952073138E+00 7.521E-03 0.052 -5 -3.6951958546E+00 2.031E-03 0.081 -6 -3.6951961131E+00 4.336E-04 0.050 +1 -3.7071717778E+00 2.244E-01 0.196 +2 -3.7007988786E+00 1.555E-01 0.053 +3 -3.6952245695E+00 1.959E-02 0.052 +4 -3.6952073138E+00 7.521E-03 0.050 +5 -3.6951958546E+00 2.031E-03 0.050 +6 -3.6951961131E+00 4.336E-04 0.049 Total number of SCF: 6 -No.1 Exx outer loop. ACE timing: 0.009 (sec) -1 -3.7016232293E+00 4.736E-03 0.059 -2 -3.7016530845E+00 4.005E-03 0.052 -3 -3.7016505843E+00 2.234E-03 0.053 -4 -3.7016497277E+00 6.776E-04 0.064 -5 -3.7016497538E+00 4.408E-04 0.052 -6 -3.7016497107E+00 5.520E-05 0.049 -7 -3.7016496837E+00 3.203E-05 0.051 -8 -3.7016496904E+00 3.063E-06 0.048 +No.1 Exx outer loop. ACE timing: 0.011 (sec) +1 -3.7016232293E+00 4.736E-03 0.057 +2 -3.7016530845E+00 4.005E-03 0.051 +3 -3.7016505843E+00 2.234E-03 0.050 +4 -3.7016497277E+00 6.776E-04 0.049 +5 -3.7016497538E+00 4.408E-04 0.050 +6 -3.7016497107E+00 5.520E-05 0.048 +7 -3.7016496837E+00 3.203E-05 0.049 +8 -3.7016496904E+00 3.063E-06 0.047 9 -3.7016496624E+00 1.399E-06 0.047 -10 -3.7016496899E+00 2.130E-07 0.047 +10 -3.7016496899E+00 2.130E-07 0.045 Total number of SCF: 10 Exx outer loop error: 1.4918821299e-04 No.2 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017067351E+00 1.257E-03 0.058 -2 -3.7017066723E+00 9.511E-04 0.051 -3 -3.7017064078E+00 2.352E-04 0.051 -4 -3.7017064788E+00 8.181E-05 0.050 -5 -3.7017064569E+00 5.388E-05 0.049 -6 -3.7017065543E+00 9.352E-06 0.048 -7 -3.7017064284E+00 6.074E-06 0.078 -8 -3.7017065115E+00 1.329E-06 0.047 -9 -3.7017063985E+00 4.063E-07 0.046 +1 -3.7017067351E+00 1.257E-03 0.055 +2 -3.7017066723E+00 9.511E-04 0.050 +3 -3.7017064078E+00 2.352E-04 0.049 +4 -3.7017064788E+00 8.181E-05 0.048 +5 -3.7017064569E+00 5.388E-05 0.048 +6 -3.7017065543E+00 9.352E-06 0.047 +7 -3.7017064284E+00 6.074E-06 0.047 +8 -3.7017065115E+00 1.329E-06 0.046 +9 -3.7017063985E+00 4.063E-07 0.045 Total number of SCF: 9 Exx outer loop error: 5.0950072956e-05 No.3 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017101442E+00 3.862E-04 0.057 -2 -3.7017102613E+00 3.058E-04 0.051 -3 -3.7017102258E+00 4.084E-05 0.049 -4 -3.7017102289E+00 1.935E-05 0.049 -5 -3.7017101956E+00 2.535E-06 0.047 -6 -3.7017103153E+00 1.012E-06 0.047 -7 -3.7017102402E+00 6.571E-07 0.047 +1 -3.7017101442E+00 3.862E-04 0.055 +2 -3.7017102613E+00 3.058E-04 0.050 +3 -3.7017102258E+00 4.084E-05 0.048 +4 -3.7017102289E+00 1.935E-05 0.048 +5 -3.7017101956E+00 2.535E-06 0.046 +6 -3.7017103153E+00 1.012E-06 0.045 +7 -3.7017102402E+00 6.571E-07 0.045 Total number of SCF: 7 Exx outer loop error: 1.4559346855e-05 No.4 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017106787E+00 1.411E-04 0.056 -2 -3.7017105691E+00 1.084E-04 0.050 -3 -3.7017105870E+00 2.009E-05 0.050 -4 -3.7017106014E+00 4.107E-06 0.048 -5 -3.7017106165E+00 4.383E-06 0.048 -6 -3.7017105441E+00 8.921E-07 0.046 +1 -3.7017106787E+00 1.411E-04 0.054 +2 -3.7017105691E+00 1.084E-04 0.049 +3 -3.7017105870E+00 2.009E-05 0.048 +4 -3.7017106014E+00 4.107E-06 0.047 +5 -3.7017106165E+00 4.383E-06 0.047 +6 -3.7017105441E+00 8.921E-07 0.045 Total number of SCF: 6 Exx outer loop error: 4.1338644272e-06 -No.5 Exx outer loop. ACE timing: 0.008 (sec) -1 -3.7017105504E+00 6.082E-05 0.056 -2 -3.7017105307E+00 4.441E-05 0.050 -3 -3.7017106033E+00 7.171E-06 0.050 -4 -3.7017106714E+00 1.751E-06 0.047 -5 -3.7017106864E+00 1.430E-06 0.047 -6 -3.7017105534E+00 4.631E-07 0.047 +No.5 Exx outer loop. ACE timing: 0.007 (sec) +1 -3.7017105504E+00 6.082E-05 0.053 +2 -3.7017105307E+00 4.441E-05 0.049 +3 -3.7017106033E+00 7.171E-06 0.047 +4 -3.7017106714E+00 1.751E-06 0.045 +5 -3.7017106864E+00 1.430E-06 0.046 +6 -3.7017105534E+00 4.631E-07 0.046 Total number of SCF: 6 Exx outer loop error: 1.2143880193e-06 No.6 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017105848E+00 2.895E-05 0.054 -2 -3.7017105811E+00 2.055E-05 0.048 -3 -3.7017105410E+00 1.292E-06 0.047 -4 -3.7017106597E+00 8.917E-07 0.047 +1 -3.7017105848E+00 2.895E-05 0.052 +2 -3.7017105811E+00 2.055E-05 0.047 +3 -3.7017105410E+00 1.292E-06 0.046 +4 -3.7017106597E+00 8.917E-07 0.046 Total number of SCF: 4 Exx outer loop error: 3.7219280768e-07 No.7 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017106481E+00 1.431E-05 0.054 -2 -3.7017106170E+00 1.005E-05 0.048 -3 -3.7017106012E+00 2.246E-07 0.046 +1 -3.7017106481E+00 1.431E-05 0.052 +2 -3.7017106170E+00 1.005E-05 0.047 +3 -3.7017106012E+00 2.246E-07 0.045 Total number of SCF: 3 Exx outer loop error: 1.2626102303e-07 ==================================================================== @@ -197,11 +198,11 @@ Maximum force : 2.9332578000E-01 (Ha/Bohr) Time for force calculation : 0.011 (sec) Pressure : 3.8395845953E+02 (GPa) Maximum stress : 4.5056319329E+02 (GPa) -Time for stress calculation : 0.112 (sec) +Time for stress calculation : 0.113 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.108 sec +Total walltime : 3.031 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout b/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout index 876f1eac..1461685f 100644 --- a/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout +++ b/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:10:24 2023 * +* Start time: Mon Jun 24 20:10:21 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -70,6 +70,7 @@ NP_BAND_PARAL: 9 NP_DOMAIN_PARAL: 1 1 2 NP_DOMAIN_PHI_PARAL: 4 4 4 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -87,22 +88,23 @@ Pseudocharge radii of atom type 1 : 8.40 8.40 8.40 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 65.04 MB Estimated memory per processor : 693.81 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2152237880E+00 1.896E-01 0.235 -2 -4.2154690313E+00 1.440E-01 0.068 -3 -4.2139974143E+00 1.515E-02 0.061 -4 -4.2140481728E+00 1.189E-02 0.058 -5 -4.2141487230E+00 1.592E-03 0.059 -6 -4.2141507405E+00 1.050E-03 0.057 -7 -4.2141520475E+00 1.187E-04 0.054 -8 -4.2141520681E+00 7.958E-05 0.054 -9 -4.2141520607E+00 1.776E-05 0.054 -10 -4.2141520553E+00 8.896E-06 0.053 -11 -4.2141520604E+00 2.500E-06 0.051 -12 -4.2141520632E+00 9.521E-07 0.050 +1 -4.2152237880E+00 1.896E-01 0.223 +2 -4.2154690313E+00 1.440E-01 0.066 +3 -4.2139974143E+00 1.515E-02 0.057 +4 -4.2140481728E+00 1.189E-02 0.055 +5 -4.2141487230E+00 1.592E-03 0.054 +6 -4.2141507405E+00 1.050E-03 0.055 +7 -4.2141520475E+00 1.187E-04 0.051 +8 -4.2141520681E+00 7.958E-05 0.052 +9 -4.2141520607E+00 1.776E-05 0.050 +10 -4.2141520553E+00 8.896E-06 0.051 +11 -4.2141520604E+00 2.500E-06 0.048 +12 -4.2141520632E+00 9.521E-07 0.047 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -116,14 +118,14 @@ Self and correction energy : -1.4377032319E+01 (Ha) Fermi level : 1.6893741932E-01 (Ha) RMS force : 3.8650784218E-03 (Ha/Bohr) Maximum force : 3.8650784218E-03 (Ha/Bohr) -Time for force calculation : 0.024 (sec) +Time for force calculation : 0.022 (sec) Pressure : -5.5972242198E+00 (GPa) Maximum stress : 5.6691009428E+00 (GPa) -Time for stress calculation : 0.056 (sec) +Time for stress calculation : 0.055 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.088 sec +Total walltime : 1.176 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout b/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout index 232673f4..0ed97af8 100644 --- a/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout +++ b/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:03 2023 * +* Start time: Mon Jun 24 19:45:16 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -70,6 +70,7 @@ NP_BAND_PARAL: 9 NP_DOMAIN_PARAL: 1 1 1 NP_DOMAIN_PHI_PARAL: 3 4 4 EIG_SERIAL_MAXNS: 1500 +WARNING: Default parallelization not used. This could result in degradation of performance. *************************************************************************** Initialization *************************************************************************** @@ -87,22 +88,23 @@ Pseudocharge radii of atom type 1 : 8.40 8.40 8.40 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 65.04 MB Estimated memory per processor : 1.36 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2148665368E+00 1.911E-01 0.318 -2 -4.2154663117E+00 1.437E-01 0.088 -3 -4.2139995261E+00 1.525E-02 0.080 -4 -4.2140490080E+00 1.170E-02 0.081 -5 -4.2141486440E+00 1.565E-03 0.079 -6 -4.2141511165E+00 9.693E-04 0.093 -7 -4.2141520464E+00 1.238E-04 0.078 -8 -4.2141520660E+00 7.946E-05 0.077 -9 -4.2141520563E+00 2.113E-05 0.075 -10 -4.2141520566E+00 8.296E-06 0.075 -11 -4.2141520658E+00 3.356E-06 0.075 -12 -4.2141520593E+00 8.099E-07 0.072 +1 -4.2148665368E+00 1.911E-01 0.271 +2 -4.2154663117E+00 1.437E-01 0.083 +3 -4.2139995261E+00 1.525E-02 0.076 +4 -4.2140490080E+00 1.170E-02 0.076 +5 -4.2141486440E+00 1.565E-03 0.075 +6 -4.2141511165E+00 9.693E-04 0.076 +7 -4.2141520464E+00 1.238E-04 0.073 +8 -4.2141520660E+00 7.946E-05 0.074 +9 -4.2141520563E+00 2.113E-05 0.071 +10 -4.2141520566E+00 8.296E-06 0.071 +11 -4.2141520658E+00 3.356E-06 0.071 +12 -4.2141520593E+00 8.099E-07 0.068 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -116,14 +118,14 @@ Self and correction energy : -1.4377032319E+01 (Ha) Fermi level : 1.6893741525E-01 (Ha) RMS force : 3.8653443995E-03 (Ha/Bohr) Maximum force : 3.8653443995E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Time for force calculation : 0.024 (sec) Pressure : -5.5972199556E+00 (GPa) Maximum stress : 5.6691043927E+00 (GPa) -Time for stress calculation : 0.060 (sec) +Time for stress calculation : 0.059 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.374 sec +Total walltime : 1.289 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout index e4b0c1d3..cef1c45b 100644 --- a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout +++ b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:55:00 2023 * +* Start time: Mon Jun 24 20:00:10 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,23 +89,24 @@ Pseudocharge radii of atom type 1 : 8.16 8.16 8.28 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 221.02 MB Estimated memory per processor : 2.30 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0522864249E+00 3.655E-02 0.816 -2 -3.9833721310E+00 2.335E-02 0.314 -3 -3.9835374620E+00 1.518E-02 0.331 -4 -3.9836223311E+00 4.324E-03 0.330 -5 -3.9838351713E+00 2.377E-03 0.313 -6 -3.9838728288E+00 4.095E-04 0.305 -7 -3.9839186369E+00 2.792E-04 0.302 -8 -3.9839209128E+00 1.161E-04 0.297 -9 -3.9839233654E+00 4.792E-05 0.299 -10 -3.9839242243E+00 1.200E-05 0.288 -11 -3.9839245546E+00 8.112E-06 0.312 -12 -3.9839245021E+00 1.505E-06 0.279 -13 -3.9839245233E+00 9.190E-07 0.280 +1 -4.0522864249E+00 3.655E-02 0.759 +2 -3.9833721310E+00 2.335E-02 0.313 +3 -3.9835374620E+00 1.518E-02 0.317 +4 -3.9836223311E+00 4.324E-03 0.309 +5 -3.9838351713E+00 2.377E-03 0.302 +6 -3.9838728288E+00 4.095E-04 0.302 +7 -3.9839186369E+00 2.792E-04 0.295 +8 -3.9839209128E+00 1.161E-04 0.295 +9 -3.9839233654E+00 4.792E-05 0.289 +10 -3.9839242243E+00 1.200E-05 0.284 +11 -3.9839245546E+00 8.112E-06 0.279 +12 -3.9839245021E+00 1.505E-06 0.276 +13 -3.9839245233E+00 9.190E-07 0.275 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -126,7 +127,7 @@ Time for stress calculation : 0.062 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.874 sec +Total walltime : 4.731 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout b/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout index e90089bf..bb0201ec 100644 --- a/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout +++ b/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:55:17 2023 * +* Start time: Mon Jun 24 19:43:49 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,23 +89,24 @@ Pseudocharge radii of atom type 1 : 8.76 8.76 8.64 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 87.39 MB Estimated memory per processor : 1.82 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0629568285E+00 3.418E-02 0.447 -2 -3.9844285782E+00 2.221E-02 0.189 -3 -3.9836263472E+00 1.393E-02 0.188 -4 -3.9836128620E+00 3.023E-03 0.184 -5 -3.9838610224E+00 1.865E-03 0.183 -6 -3.9838722236E+00 2.970E-04 0.183 -7 -3.9839185318E+00 1.600E-04 0.177 -8 -3.9839189311E+00 4.080E-05 0.176 -9 -3.9839214244E+00 3.101E-05 0.171 -10 -3.9839217831E+00 7.443E-06 0.172 -11 -3.9839217875E+00 6.074E-06 0.167 -12 -3.9839218008E+00 1.096E-06 0.170 -13 -3.9839217809E+00 7.748E-07 0.163 +1 -4.0629568285E+00 3.418E-02 0.466 +2 -3.9844285782E+00 2.221E-02 0.192 +3 -3.9836263472E+00 1.393E-02 0.192 +4 -3.9836128620E+00 3.023E-03 0.191 +5 -3.9838610224E+00 1.865E-03 0.187 +6 -3.9838722236E+00 2.970E-04 0.188 +7 -3.9839185318E+00 1.600E-04 0.180 +8 -3.9839189311E+00 4.080E-05 0.183 +9 -3.9839214244E+00 3.101E-05 0.176 +10 -3.9839217831E+00 7.443E-06 0.179 +11 -3.9839217875E+00 6.074E-06 0.175 +12 -3.9839218008E+00 1.096E-06 0.172 +13 -3.9839217809E+00 7.748E-07 0.171 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -119,14 +120,14 @@ Self and correction energy : -5.7574449301E+01 (Ha) Fermi level : 2.2979200846E-01 (Ha) RMS force : 4.4803249696E-02 (Ha/Bohr) Maximum force : 4.8118105955E-02 (Ha/Bohr) -Time for force calculation : 0.011 (sec) +Time for force calculation : 0.012 (sec) Pressure : -3.2665342539E+00 (GPa) Maximum stress : 1.4052451311E+01 (GPa) -Time for stress calculation : 0.062 (sec) +Time for stress calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.794 sec +Total walltime : 2.902 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout index 6722085c..c0c1bf65 100644 --- a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout +++ b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:54:54 2023 * +* Start time: Mon Jun 24 20:00:04 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,23 +89,24 @@ Pseudocharge radii of atom type 1 : 8.16 8.16 8.28 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 221.02 MB Estimated memory per processor : 2.30 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0543841147E+00 3.539E-02 0.786 -2 -3.9879351026E+00 2.221E-02 0.318 -3 -3.9881524591E+00 1.428E-02 0.315 -4 -3.9882354574E+00 3.537E-03 0.334 -5 -3.9884785693E+00 2.106E-03 0.307 -6 -3.9885033537E+00 3.489E-04 0.307 -7 -3.9885514796E+00 2.632E-04 0.303 -8 -3.9885530355E+00 1.205E-04 0.301 -9 -3.9885543845E+00 4.457E-05 0.297 -10 -3.9885548292E+00 1.395E-05 0.316 -11 -3.9885552903E+00 6.328E-06 0.283 -12 -3.9885552355E+00 2.320E-06 0.285 -13 -3.9885552161E+00 9.079E-07 0.283 +1 -4.0543841147E+00 3.539E-02 0.780 +2 -3.9879351026E+00 2.221E-02 0.315 +3 -3.9881524591E+00 1.428E-02 0.313 +4 -3.9882354574E+00 3.537E-03 0.305 +5 -3.9884785693E+00 2.106E-03 0.311 +6 -3.9885033537E+00 3.489E-04 0.317 +7 -3.9885514796E+00 2.632E-04 0.295 +8 -3.9885530355E+00 1.205E-04 0.298 +9 -3.9885543845E+00 4.457E-05 0.304 +10 -3.9885548292E+00 1.395E-05 0.283 +11 -3.9885552903E+00 6.328E-06 0.288 +12 -3.9885552355E+00 2.320E-06 0.295 +13 -3.9885552161E+00 9.079E-07 0.282 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -126,7 +127,7 @@ Time for stress calculation : 0.062 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.833 sec +Total walltime : 4.816 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout index 8b528f77..8569f3f6 100644 --- a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout +++ b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:55:11 2023 * +* Start time: Mon Jun 24 19:43:42 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,24 +89,25 @@ Pseudocharge radii of atom type 1 : 8.76 8.76 8.64 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 87.39 MB Estimated memory per processor : 1.82 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0649753898E+00 3.342E-02 0.451 -2 -3.9890698569E+00 2.147E-02 0.188 -3 -3.9882531353E+00 1.359E-02 0.187 -4 -3.9882263111E+00 2.550E-03 0.182 -5 -3.9884986750E+00 1.635E-03 0.179 -6 -3.9885011074E+00 2.404E-04 0.179 -7 -3.9885499995E+00 1.306E-04 0.177 -8 -3.9885508075E+00 3.542E-05 0.176 -9 -3.9885525815E+00 3.281E-05 0.172 -10 -3.9885529912E+00 9.292E-06 0.175 -11 -3.9885529606E+00 6.760E-06 0.170 -12 -3.9885529804E+00 2.631E-06 0.169 -13 -3.9885529571E+00 1.589E-06 0.191 -14 -3.9885529553E+00 5.404E-07 0.167 +1 -4.0649753898E+00 3.342E-02 0.490 +2 -3.9890698569E+00 2.147E-02 0.193 +3 -3.9882531353E+00 1.359E-02 0.196 +4 -3.9882263111E+00 2.550E-03 0.189 +5 -3.9884986750E+00 1.635E-03 0.186 +6 -3.9885011074E+00 2.404E-04 0.190 +7 -3.9885499995E+00 1.306E-04 0.183 +8 -3.9885508075E+00 3.542E-05 0.186 +9 -3.9885525815E+00 3.281E-05 0.178 +10 -3.9885529912E+00 9.292E-06 0.183 +11 -3.9885529606E+00 6.760E-06 0.177 +12 -3.9885529804E+00 2.631E-06 0.175 +13 -3.9885529571E+00 1.589E-06 0.172 +14 -3.9885529553E+00 5.404E-07 0.171 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -127,7 +128,7 @@ Time for stress calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.992 sec +Total walltime : 3.164 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout index 58e97fb3..3ffa8770 100644 --- a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout +++ b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:52:48 2023 * +* Start time: Mon Jun 24 19:58:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,58 +87,59 @@ Pseudocharge radii of atom type 1 : 8.04 8.04 8.04 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 1.23 GB Estimated memory per processor : 13.16 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9695449141E+00 7.764E-02 10.663 -2 -3.9579590446E+00 6.330E-02 4.909 -3 -3.9671411007E+00 5.246E-02 4.346 -4 -3.9678305306E+00 3.951E-02 4.518 -5 -3.9681765240E+00 1.375E-02 4.377 -6 -3.9684471599E+00 7.321E-03 4.342 -7 -3.9687259855E+00 3.730E-03 4.351 -8 -3.9687753018E+00 2.164E-03 4.355 -9 -3.9688310069E+00 1.283E-03 4.323 -10 -3.9688510071E+00 9.104E-04 4.281 -11 -3.9688538094E+00 4.256E-04 4.309 -12 -3.9688633753E+00 3.235E-04 4.311 -13 -3.9688619657E+00 1.555E-04 4.251 -14 -3.9688631075E+00 6.465E-05 4.282 -15 -3.9688642176E+00 4.667E-05 4.295 -16 -3.9688636710E+00 1.778E-05 4.253 -17 -3.9688637677E+00 1.237E-05 4.299 -18 -3.9688637912E+00 2.913E-06 4.252 -19 -3.9688639354E+00 4.919E-06 4.248 -20 -3.9688639576E+00 3.805E-06 4.225 -21 -3.9688639836E+00 5.936E-06 4.269 -22 -3.9688639555E+00 4.988E-06 4.407 -23 -3.9688639280E+00 4.211E-06 4.240 -24 -3.9688639377E+00 5.336E-06 4.235 -25 -3.9688639483E+00 3.296E-06 4.401 -26 -3.9688639600E+00 2.127E-06 4.437 -27 -3.9688639640E+00 9.869E-07 4.224 +1 -3.9695449141E+00 7.764E-02 9.937 +2 -3.9579590446E+00 6.330E-02 4.857 +3 -3.9671411007E+00 5.246E-02 4.297 +4 -3.9678305306E+00 3.951E-02 4.322 +5 -3.9681765240E+00 1.375E-02 4.266 +6 -3.9684471599E+00 7.321E-03 4.323 +7 -3.9687259855E+00 3.730E-03 4.282 +8 -3.9687753018E+00 2.164E-03 4.320 +9 -3.9688310069E+00 1.283E-03 4.295 +10 -3.9688510071E+00 9.104E-04 4.257 +11 -3.9688538094E+00 4.256E-04 4.238 +12 -3.9688633753E+00 3.235E-04 4.254 +13 -3.9688619657E+00 1.555E-04 4.228 +14 -3.9688631075E+00 6.465E-05 4.205 +15 -3.9688642176E+00 4.667E-05 4.307 +16 -3.9688636710E+00 1.778E-05 4.292 +17 -3.9688637677E+00 1.237E-05 4.233 +18 -3.9688637912E+00 2.913E-06 4.232 +19 -3.9688639354E+00 4.919E-06 4.201 +20 -3.9688639576E+00 3.805E-06 4.202 +21 -3.9688639836E+00 5.936E-06 4.198 +22 -3.9688639555E+00 4.988E-06 4.200 +23 -3.9688639280E+00 4.211E-06 4.206 +24 -3.9688639377E+00 5.336E-06 4.189 +25 -3.9688639483E+00 3.296E-06 4.168 +26 -3.9688639600E+00 2.126E-06 4.207 +27 -3.9688639640E+00 9.867E-07 4.191 Total number of SCF: 27 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.9688639640E+00 (Ha/atom) Total free energy : -1.5875455856E+01 (Ha) -Band structure energy : 3.2004039805E-01 (Ha) +Band structure energy : 3.2004039803E-01 (Ha) Exchange correlation energy : -4.8361499889E+00 (Ha) Self and correction energy : -5.7573273070E+01 (Ha) --Entropy*kb*T : -9.5607574414E-06 (Ha) +-Entropy*kb*T : -9.5607574375E-06 (Ha) Fermi level : 2.3133443219E-01 (Ha) RMS force : 4.6374355263E-02 (Ha/Bohr) Maximum force : 4.9846730053E-02 (Ha/Bohr) -Time for force calculation : 0.060 (sec) -Pressure : -1.7317511963E+00 (GPa) -Maximum stress : 4.0494786298E+00 (GPa) -Time for stress calculation : 0.246 (sec) +Time for force calculation : 0.061 (sec) +Pressure : -1.7317511959E+00 (GPa) +Maximum stress : 4.0494786299E+00 (GPa) +Time for stress calculation : 0.249 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 124.241 sec +Total walltime : 121.744 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic index 7fcd1394..12320939 100644 --- a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic +++ b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.587545585607747E+01 +Total free energy (Ha): -1.587545585607403E+01 Atomic forces (Ha/Bohr): - -2.7289006289E-02 -3.1167058628E-02 -2.6961122483E-02 - 2.7966542688E-02 3.0906700759E-02 2.7337608440E-02 - -2.2727015992E-02 -2.6708694937E-02 -2.5426497633E-02 - 2.2049479594E-02 2.6969052807E-02 2.5050011676E-02 + -2.7289006287E-02 -3.1167058630E-02 -2.6961122481E-02 + 2.7966542689E-02 3.0906700756E-02 2.7337608442E-02 + -2.2727015996E-02 -2.6708694934E-02 -2.5426497635E-02 + 2.2049479593E-02 2.6969052807E-02 2.5050011674E-02 Stress (GPa): - 1.6212824327E+00 -4.0494786298E+00 -2.4773596813E+00 - -4.0494786298E+00 1.9148778095E+00 -3.9095154791E+00 - -2.4773596813E+00 -3.9095154791E+00 1.6590933468E+00 + 1.6212824322E+00 -4.0494786299E+00 -2.4773596809E+00 + -4.0494786299E+00 1.9148778090E+00 -3.9095154794E+00 + -2.4773596809E+00 -3.9095154794E+00 1.6590933465E+00 diff --git a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout index a1629a2e..49141e9f 100644 --- a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout +++ b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:54:03 2023 * +* Start time: Mon Jun 24 19:42:31 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -89,30 +89,31 @@ Pseudocharge radii of atom type 1 : 8.09 8.09 8.20 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 536.79 MB Estimated memory per processor : 11.18 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0127140008E+00 7.411E-02 6.806 -2 -3.9654103981E+00 5.576E-02 3.388 -3 -3.9683229673E+00 4.305E-02 2.991 -4 -3.9681143546E+00 2.321E-02 2.970 -5 -3.9683558578E+00 6.270E-03 2.950 -6 -3.9686411326E+00 3.623E-03 2.991 -7 -3.9687659002E+00 9.393E-04 2.959 -8 -3.9688141094E+00 6.484E-04 2.948 -9 -3.9688495088E+00 3.111E-04 3.078 -10 -3.9688569376E+00 1.463E-04 2.942 -11 -3.9688635750E+00 1.082E-04 2.946 -12 -3.9688634694E+00 4.820E-05 2.954 -13 -3.9688639259E+00 2.690E-05 2.977 -14 -3.9688644127E+00 1.560E-05 2.938 -15 -3.9688641792E+00 1.192E-05 2.929 -16 -3.9688643608E+00 1.152E-05 2.961 -17 -3.9688643739E+00 6.918E-06 2.926 -18 -3.9688643620E+00 5.106E-06 2.923 -19 -3.9688643970E+00 3.681E-06 2.906 -20 -3.9688643685E+00 7.104E-07 2.943 +1 -4.0127140008E+00 7.411E-02 7.164 +2 -3.9654103981E+00 5.576E-02 3.603 +3 -3.9683229673E+00 4.305E-02 3.205 +4 -3.9681143546E+00 2.321E-02 3.182 +5 -3.9683558578E+00 6.270E-03 3.194 +6 -3.9686411326E+00 3.623E-03 3.177 +7 -3.9687659002E+00 9.393E-04 3.178 +8 -3.9688141094E+00 6.484E-04 3.193 +9 -3.9688495088E+00 3.111E-04 3.178 +10 -3.9688569376E+00 1.463E-04 3.167 +11 -3.9688635750E+00 1.082E-04 3.166 +12 -3.9688634694E+00 4.820E-05 3.179 +13 -3.9688639259E+00 2.690E-05 3.153 +14 -3.9688644127E+00 1.560E-05 3.159 +15 -3.9688641792E+00 1.192E-05 3.156 +16 -3.9688643608E+00 1.152E-05 3.150 +17 -3.9688643739E+00 6.918E-06 3.169 +18 -3.9688643620E+00 5.106E-06 3.128 +19 -3.9688643970E+00 3.681E-06 3.157 +20 -3.9688643685E+00 7.104E-07 3.154 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -126,14 +127,14 @@ Self and correction energy : -5.7573337713E+01 (Ha) Fermi level : 2.3136909956E-01 (Ha) RMS force : 4.6587853611E-02 (Ha/Bohr) Maximum force : 5.0300516284E-02 (Ha/Bohr) -Time for force calculation : 0.046 (sec) +Time for force calculation : 0.048 (sec) Pressure : -1.7096014342E+00 (GPa) Maximum stress : 4.0660103969E+00 (GPa) -Time for stress calculation : 0.191 (sec) +Time for stress calculation : 0.196 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 63.930 sec +Total walltime : 68.479 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout index f04176f6..f7cf76bc 100644 --- a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout +++ b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:48:54 2023 * +* Start time: Mon Jun 24 20:03:48 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,26 +87,27 @@ Pseudocharge radii of atom type 1 : 8.09 8.09 8.09 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 364.43 MB Estimated memory per processor : 3.80 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1607487805E+00 6.729E-02 1.674 -2 -4.1911384260E+00 3.861E-02 0.527 -3 -4.1955476861E+00 2.807E-02 0.535 -4 -4.1965733202E+00 1.497E-02 0.534 -5 -4.1968236628E+00 3.103E-03 0.520 -6 -4.1968442693E+00 1.518E-03 0.483 -7 -4.1968476211E+00 7.341E-04 0.493 -8 -4.1968481658E+00 3.962E-04 0.487 -9 -4.1968482441E+00 2.608E-04 0.550 -10 -4.1968482904E+00 7.530E-05 0.513 -11 -4.1968482909E+00 7.002E-05 0.480 -12 -4.1968482946E+00 2.272E-05 0.557 -13 -4.1968482931E+00 8.209E-06 0.478 -14 -4.1968482949E+00 2.007E-06 0.449 -15 -4.1968482945E+00 1.341E-06 0.455 -16 -4.1968482918E+00 3.276E-07 0.438 +1 -4.1607487805E+00 6.729E-02 1.570 +2 -4.1911384260E+00 3.861E-02 0.524 +3 -4.1955476861E+00 2.807E-02 0.521 +4 -4.1965733202E+00 1.497E-02 0.505 +5 -4.1968236628E+00 3.103E-03 0.407 +6 -4.1968442693E+00 1.518E-03 0.502 +7 -4.1968476211E+00 7.341E-04 0.484 +8 -4.1968481658E+00 3.962E-04 0.480 +9 -4.1968482441E+00 2.608E-04 0.415 +10 -4.1968482904E+00 7.530E-05 0.433 +11 -4.1968482909E+00 7.002E-05 0.475 +12 -4.1968482946E+00 2.272E-05 0.474 +13 -4.1968482931E+00 8.209E-06 0.466 +14 -4.1968482949E+00 2.007E-06 0.447 +15 -4.1968482945E+00 1.341E-06 0.444 +16 -4.1968482918E+00 3.276E-07 0.440 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -116,19 +117,19 @@ Total free energy : -1.6787393167E+01 (Ha) Band structure energy : -1.8032847882E-01 (Ha) Exchange correlation energy : -6.3022544026E+00 (Ha) Self and correction energy : -2.8753972441E+01 (Ha) --Entropy*kb*T : -2.3409933321E-11 (Ha) -Fermi level : 1.6946134708E-01 (Ha) +-Entropy*kb*T : -2.3409923831E-11 (Ha) +Fermi level : 1.6946134767E-01 (Ha) vdWDF energy : 6.6778115668E-02 (Ha) RMS force : 5.8918394168E-02 (Ha/Bohr) -Maximum force : 6.2507059228E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 8.6914369234E+00 (GPa) +Maximum force : 6.2507059227E-02 (Ha/Bohr) +Time for force calculation : 0.051 (sec) +Pressure : 8.6914369232E+00 (GPa) Maximum stress : 1.4622388887E+01 (GPa) -Time for stress calculation : 0.120 (sec) +Time for stress calculation : 0.116 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.562 sec +Total walltime : 11.935 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic index 60679155..65a98224 100644 --- a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic +++ b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.678739316709203E+01 +Total free energy (Ha): -1.678739316708770E+01 Atomic forces (Ha/Bohr): - -2.8975890328E-02 -3.5260235906E-02 -4.2323069039E-02 - 2.9411143203E-02 3.5007834940E-02 4.2621222433E-02 - -2.5252390346E-02 -3.0535198117E-02 -3.8996288547E-02 - 2.4817137471E-02 3.0787599082E-02 3.8698135153E-02 + -2.8975890323E-02 -3.5260235907E-02 -4.2323069038E-02 + 2.9411143201E-02 3.5007834936E-02 4.2621222436E-02 + -2.5252390348E-02 -3.0535198116E-02 -3.8996288549E-02 + 2.4817137470E-02 3.0787599086E-02 3.8698135151E-02 Stress (GPa): - -9.8514568516E+00 -3.2291549182E+00 -7.2719106800E+00 - -3.2291549182E+00 -8.0077966129E+00 -1.4622388887E+01 - -7.2719106800E+00 -1.4622388887E+01 -8.2150573058E+00 + -9.8514568514E+00 -3.2291549183E+00 -7.2719106801E+00 + -3.2291549183E+00 -8.0077966127E+00 -1.4622388887E+01 + -7.2719106801E+00 -1.4622388887E+01 -8.2150573056E+00 diff --git a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout index fc7e37c5..8d789034 100644 --- a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout +++ b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:39 2023 * +* Start time: Mon Jun 24 19:43:16 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,45 +87,46 @@ Pseudocharge radii of atom type 1 : 8.69 8.69 8.69 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 34.75 MB Estimated memory per processor : 741.43 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1912903855E+00 5.081E-02 0.287 -2 -4.1956952143E+00 3.204E-02 0.091 -3 -4.1965018525E+00 1.932E-02 0.089 -4 -4.1968482669E+00 3.383E-03 0.088 -5 -4.1968523589E+00 1.545E-03 0.083 -6 -4.1968536139E+00 4.010E-04 0.081 -7 -4.1968537171E+00 1.355E-04 0.082 -8 -4.1968537224E+00 7.664E-05 0.079 -9 -4.1968537303E+00 1.997E-05 0.079 -10 -4.1968537321E+00 1.796E-05 0.075 -11 -4.1968537288E+00 7.195E-06 0.078 -12 -4.1968537276E+00 3.207E-06 0.075 -13 -4.1968537284E+00 8.611E-07 0.074 +1 -4.1912903855E+00 5.081E-02 0.278 +2 -4.1956952143E+00 3.204E-02 0.088 +3 -4.1965018525E+00 1.932E-02 0.090 +4 -4.1968482669E+00 3.383E-03 0.084 +5 -4.1968523589E+00 1.545E-03 0.079 +6 -4.1968536139E+00 4.010E-04 0.080 +7 -4.1968537171E+00 1.355E-04 0.080 +8 -4.1968537224E+00 7.664E-05 0.077 +9 -4.1968537303E+00 1.997E-05 0.078 +10 -4.1968537321E+00 1.796E-05 0.071 +11 -4.1968537288E+00 7.195E-06 0.076 +12 -4.1968537276E+00 3.207E-06 0.071 +13 -4.1968537284E+00 8.611E-07 0.072 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1968537284E+00 (Ha/atom) Total free energy : -1.6787414914E+01 (Ha) -Band structure energy : -1.8032401665E-01 (Ha) +Band structure energy : -1.8032401664E-01 (Ha) Exchange correlation energy : -6.3022574666E+00 (Ha) Self and correction energy : -2.8754158905E+01 (Ha) -Entropy*kb*T : -2.6570693040E-10 (Ha) Fermi level : 1.9491736835E-01 (Ha) vdWDF energy : 6.6778535000E-02 (Ha) RMS force : 5.8908210865E-02 (Ha/Bohr) -Maximum force : 6.2491190979E-02 (Ha/Bohr) -Time for force calculation : 0.028 (sec) -Pressure : 8.7078607801E+00 (GPa) +Maximum force : 6.2491190985E-02 (Ha/Bohr) +Time for force calculation : 0.027 (sec) +Pressure : 8.7078607800E+00 (GPa) Maximum stress : 1.4636275267E+01 (GPa) -Time for stress calculation : 0.068 (sec) +Time for stress calculation : 0.079 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.061 sec +Total walltime : 1.589 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic index 2c335e34..06fb998f 100644 --- a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic +++ b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.678741491379575E+01 +Total free energy (Ha): -1.678741491379570E+01 Atomic forces (Ha/Bohr): - -2.8959989332E-02 -3.5247788646E-02 -4.2316237588E-02 - 2.9398667981E-02 3.4994735798E-02 4.2617317341E-02 - -2.5248303262E-02 -3.0528839237E-02 -3.9002122815E-02 - 2.4809624613E-02 3.0781892085E-02 3.8701043063E-02 + -2.8959989321E-02 -3.5247788656E-02 -4.2316237578E-02 + 2.9398667991E-02 3.4994735788E-02 4.2617317350E-02 + -2.5248303273E-02 -3.0528839227E-02 -3.9002122825E-02 + 2.4809624603E-02 3.0781892095E-02 3.8701043053E-02 Stress (GPa): - -9.8674808387E+00 -3.2456259294E+00 -7.2846673365E+00 + -9.8674808386E+00 -3.2456259294E+00 -7.2846673365E+00 -3.2456259294E+00 -8.0246528073E+00 -1.4636275267E+01 - -7.2846673365E+00 -1.4636275267E+01 -8.2314486944E+00 + -7.2846673365E+00 -1.4636275267E+01 -8.2314486943E+00 diff --git a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout index 50ebea30..49d9727a 100644 --- a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout +++ b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:49:06 2023 * +* Start time: Mon Jun 24 20:04:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,48 +87,49 @@ Pseudocharge radii of atom type 1 : 8.09 8.09 8.09 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 364.43 MB Estimated memory per processor : 3.80 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1693589610E+00 8.958E-02 1.650 -2 -4.1994586825E+00 6.200E-02 0.533 -3 -4.2042898558E+00 4.002E-02 0.536 -4 -4.2055969583E+00 1.438E-02 0.517 -5 -4.2058229128E+00 5.188E-03 0.521 -6 -4.2058510013E+00 1.913E-03 0.543 -7 -4.2058553598E+00 8.265E-04 0.507 -8 -4.2058558675E+00 5.368E-04 0.511 -9 -4.2058560543E+00 1.567E-04 0.502 -10 -4.2058560723E+00 7.335E-05 0.491 -11 -4.2058560755E+00 1.951E-05 0.477 -12 -4.2058560755E+00 1.722E-05 0.472 -13 -4.2058560712E+00 7.840E-06 0.495 -14 -4.2058560751E+00 2.340E-06 0.447 -15 -4.2058560769E+00 1.318E-06 0.445 -16 -4.2058560776E+00 7.695E-07 0.425 +1 -4.1693589610E+00 8.958E-02 1.556 +2 -4.1994586825E+00 6.200E-02 0.549 +3 -4.2042898558E+00 4.002E-02 0.523 +4 -4.2055969583E+00 1.438E-02 0.507 +5 -4.2058229128E+00 5.188E-03 0.513 +6 -4.2058510013E+00 1.913E-03 0.505 +7 -4.2058553598E+00 8.265E-04 0.502 +8 -4.2058558675E+00 5.368E-04 0.538 +9 -4.2058560543E+00 1.567E-04 0.490 +10 -4.2058560723E+00 7.335E-05 0.488 +11 -4.2058560755E+00 1.951E-05 0.465 +12 -4.2058560755E+00 1.722E-05 0.470 +13 -4.2058560712E+00 7.840E-06 0.454 +14 -4.2058560751E+00 2.340E-06 0.439 +15 -4.2058560769E+00 1.318E-06 0.440 +16 -4.2058560776E+00 7.695E-07 0.415 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.2058560776E+00 (Ha/atom) Total free energy : -1.6823424310E+01 (Ha) -Band structure energy : -1.5003640445E-01 (Ha) +Band structure energy : -1.5003640444E-01 (Ha) Exchange correlation energy : -6.3521273289E+00 (Ha) Self and correction energy : -2.8753972441E+01 (Ha) -Entropy*kb*T : -2.3409923831E-11 (Ha) Fermi level : 1.7074005153E-01 (Ha) vdWDF energy : 6.6107065062E-02 (Ha) RMS force : 5.8703976935E-02 (Ha/Bohr) -Maximum force : 6.2287337954E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 9.9845082527E+00 (GPa) -Maximum stress : 1.3723598437E+01 (GPa) -Time for stress calculation : 0.139 (sec) +Maximum force : 6.2287337955E-02 (Ha/Bohr) +Time for force calculation : 0.051 (sec) +Pressure : 9.9845082525E+00 (GPa) +Maximum stress : 1.3723598436E+01 (GPa) +Time for stress calculation : 0.117 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.903 sec +Total walltime : 9.767 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic index f5e3e9a4..73763cc0 100644 --- a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic +++ b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.682342431025935E+01 +Total free energy (Ha): -1.682342431025727E+01 Atomic forces (Ha/Bohr): - -2.7588878757E-02 -3.5307563193E-02 -4.2901334932E-02 - 2.8028218153E-02 3.5062056213E-02 4.3183141046E-02 - -2.3797927273E-02 -3.0562492733E-02 -3.9569852888E-02 - 2.3358587877E-02 3.0807999713E-02 3.9288046773E-02 + -2.7588878752E-02 -3.5307563197E-02 -4.2901334927E-02 + 2.8028218157E-02 3.5062056207E-02 4.3183141051E-02 + -2.3797927276E-02 -3.0562492728E-02 -3.9569852894E-02 + 2.3358587871E-02 3.0807999718E-02 3.9288046770E-02 Stress (GPa): - -1.1284943734E+01 -3.4970200695E+00 -6.9793786603E+00 - -3.4970200695E+00 -9.3010568256E+00 -1.3723598437E+01 - -6.9793786603E+00 -1.3723598437E+01 -9.3675241980E+00 + -1.1284943734E+01 -3.4970200697E+00 -6.9793786602E+00 + -3.4970200697E+00 -9.3010568255E+00 -1.3723598436E+01 + -6.9793786602E+00 -1.3723598436E+01 -9.3675241978E+00 diff --git a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout index dccb367d..0254575f 100644 --- a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout +++ b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:44 2023 * +* Start time: Mon Jun 24 19:43:21 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -87,22 +87,23 @@ Pseudocharge radii of atom type 1 : 8.69 8.69 8.69 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 34.75 MB Estimated memory per processor : 741.43 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1993134270E+00 7.324E-02 0.287 +1 -4.1993134270E+00 7.324E-02 0.279 2 -4.2040161285E+00 5.311E-02 0.090 -3 -4.2054964619E+00 2.217E-02 0.090 -4 -4.2058397314E+00 5.770E-03 0.084 -5 -4.2058606503E+00 1.273E-03 0.084 -6 -4.2058613449E+00 7.262E-04 0.079 +3 -4.2054964619E+00 2.217E-02 0.088 +4 -4.2058397314E+00 5.770E-03 0.081 +5 -4.2058606503E+00 1.273E-03 0.079 +6 -4.2058613449E+00 7.262E-04 0.078 7 -4.2058615428E+00 1.529E-04 0.080 -8 -4.2058615546E+00 6.263E-05 0.082 -9 -4.2058615580E+00 2.934E-05 0.079 -10 -4.2058615583E+00 6.314E-06 0.079 -11 -4.2058615520E+00 3.521E-06 0.074 -12 -4.2058615567E+00 9.928E-07 0.071 +8 -4.2058615546E+00 6.263E-05 0.078 +9 -4.2058615580E+00 2.934E-05 0.074 +10 -4.2058615583E+00 6.314E-06 0.077 +11 -4.2058615520E+00 3.521E-06 0.076 +12 -4.2058615567E+00 9.928E-07 0.070 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -112,19 +113,19 @@ Total free energy : -1.6823446227E+01 (Ha) Band structure energy : -1.5002635875E-01 (Ha) Exchange correlation energy : -6.3521203226E+00 (Ha) Self and correction energy : -2.8754158905E+01 (Ha) --Entropy*kb*T : -2.6570690483E-10 (Ha) +-Entropy*kb*T : -2.6570690485E-10 (Ha) Fermi level : 1.9796312771E-01 (Ha) vdWDF energy : 6.6107193040E-02 (Ha) RMS force : 5.8693588127E-02 (Ha/Bohr) Maximum force : 6.2271839238E-02 (Ha/Bohr) -Time for force calculation : 0.028 (sec) +Time for force calculation : 0.027 (sec) Pressure : 1.0001428929E+01 (GPa) Maximum stress : 1.3738151206E+01 (GPa) Time for stress calculation : 0.067 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.510 sec +Total walltime : 1.507 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic index 91a65ea8..41b789e5 100644 --- a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic +++ b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.682344622692866E+01 +Total free energy (Ha): -1.682344622692839E+01 Atomic forces (Ha/Bohr): - -2.7570223094E-02 -3.5294910638E-02 -4.2895309994E-02 - 2.8013646318E-02 3.5048777697E-02 4.3181023193E-02 - -2.3791488022E-02 -3.0555644862E-02 -3.9577470560E-02 - 2.3348064798E-02 3.0801777802E-02 3.9291757360E-02 + -2.7570223095E-02 -3.5294910637E-02 -4.2895309994E-02 + 2.8013646318E-02 3.5048777698E-02 4.3181023192E-02 + -2.3791488021E-02 -3.0555644862E-02 -3.9577470559E-02 + 2.3348064799E-02 3.0801777802E-02 3.9291757361E-02 Stress (GPa): -1.1300492366E+01 -3.5141995798E+00 -6.9923208714E+00 - -3.5141995798E+00 -9.3186760184E+00 -1.3738151206E+01 - -6.9923208714E+00 -1.3738151206E+01 -9.3851184043E+00 + -3.5141995798E+00 -9.3186760183E+00 -1.3738151206E+01 + -6.9923208714E+00 -1.3738151206E+01 -9.3851184042E+00 diff --git a/tests/Si8/high_accuracy/Si8.refout b/tests/Si8/high_accuracy/Si8.refout index 1ec17fe1..389b0ec5 100644 --- a/tests/Si8/high_accuracy/Si8.refout +++ b/tests/Si8/high_accuracy/Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:57:41 2023 * +* Start time: Mon Jun 24 20:17:10 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -84,31 +84,32 @@ Pseudocharge radii of atom type 1 : 6.70 6.70 6.70 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 1.60 GB Estimated memory per processor : 17.07 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0252467204E+00 8.848E-02 4.208 -2 -4.1327729826E+00 6.667E-02 1.452 -3 -4.1519510893E+00 4.095E-02 1.434 -4 -4.1556690810E+00 2.878E-02 1.397 -5 -4.1570517196E+00 2.105E-02 1.386 -6 -4.1578306918E+00 1.602E-02 1.345 -7 -4.1584131639E+00 8.367E-03 1.373 -8 -4.1585761335E+00 8.427E-03 1.353 -9 -4.1585129800E+00 1.384E-02 1.369 -10 -4.1586976414E+00 3.713E-03 2.040 -11 -4.1586661583E+00 7.194E-03 1.365 -12 -4.1587065299E+00 2.255E-03 1.336 -13 -4.1587104237E+00 8.069E-04 1.279 -14 -4.1587110201E+00 2.376E-04 1.263 -15 -4.1587110622E+00 1.529E-04 1.184 -16 -4.1587110765E+00 7.257E-05 1.185 -17 -4.1587110813E+00 1.887E-05 1.209 -18 -4.1587110892E+00 9.695E-06 1.120 -19 -4.1587110876E+00 4.472E-06 1.094 -20 -4.1587110851E+00 2.222E-06 1.103 -21 -4.1587110881E+00 7.782E-07 1.035 +1 -4.0252467204E+00 8.848E-02 4.385 +2 -4.1327729826E+00 6.667E-02 1.551 +3 -4.1519510893E+00 4.095E-02 1.464 +4 -4.1556690810E+00 2.878E-02 1.488 +5 -4.1570517196E+00 2.105E-02 1.424 +6 -4.1578306918E+00 1.602E-02 1.406 +7 -4.1584131639E+00 8.367E-03 1.460 +8 -4.1585761335E+00 8.427E-03 1.411 +9 -4.1585129800E+00 1.384E-02 1.394 +10 -4.1586976414E+00 3.713E-03 1.458 +11 -4.1586661583E+00 7.194E-03 1.423 +12 -4.1587065299E+00 2.255E-03 1.380 +13 -4.1587104237E+00 8.069E-04 1.348 +14 -4.1587110201E+00 2.376E-04 1.300 +15 -4.1587110622E+00 1.529E-04 1.253 +16 -4.1587110765E+00 7.257E-05 1.239 +17 -4.1587110813E+00 1.887E-05 1.500 +18 -4.1587110892E+00 9.695E-06 1.194 +19 -4.1587110876E+00 4.472E-06 1.171 +20 -4.1587110851E+00 2.222E-06 1.094 +21 -4.1587110881E+00 7.782E-07 1.063 Total number of SCF: 21 ==================================================================== Energy and force calculation @@ -125,11 +126,11 @@ Maximum force : 1.4395271490E-01 (Ha/Bohr) Time for force calculation : 0.100 (sec) Pressure : 2.0449305833E+01 (GPa) Maximum stress : 2.5699223842E+01 (GPa) -Time for stress calculation : 0.191 (sec) +Time for stress calculation : 0.196 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 32.403 sec +Total walltime : 33.201 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8/standard/Si8.refout b/tests/Si8/standard/Si8.refout index 320daaaa..3349941c 100644 --- a/tests/Si8/standard/Si8.refout +++ b/tests/Si8/standard/Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:22 2023 * +* Start time: Mon Jun 24 19:43:57 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -84,23 +84,24 @@ Pseudocharge radii of atom type 1 : 7.75 7.75 7.75 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 29.42 MB Estimated memory per processor : 627.70 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1574988848E+00 2.176E-02 0.159 -2 -4.1584100200E+00 1.617E-02 0.046 +1 -4.1574988848E+00 2.176E-02 0.146 +2 -4.1584100200E+00 1.617E-02 0.045 3 -4.1586355657E+00 8.588E-03 0.043 -4 -4.1587214927E+00 4.233E-03 0.047 -5 -4.1587352114E+00 1.925E-03 0.040 +4 -4.1587214927E+00 4.233E-03 0.042 +5 -4.1587352114E+00 1.925E-03 0.041 6 -4.1587372885E+00 1.027E-03 0.041 -7 -4.1587379016E+00 3.746E-04 0.071 -8 -4.1587379656E+00 1.887E-04 0.039 +7 -4.1587379016E+00 3.746E-04 0.040 +8 -4.1587379656E+00 1.887E-04 0.040 9 -4.1587379846E+00 5.794E-05 0.038 -10 -4.1587379939E+00 1.978E-05 0.038 -11 -4.1587379935E+00 1.001E-05 0.036 -12 -4.1587379976E+00 3.465E-06 0.038 -13 -4.1587379979E+00 1.827E-06 0.033 +10 -4.1587379939E+00 1.978E-05 0.037 +11 -4.1587379935E+00 1.001E-05 0.039 +12 -4.1587379976E+00 3.465E-06 0.035 +13 -4.1587379979E+00 1.827E-06 0.036 14 -4.1587379892E+00 5.493E-07 0.033 Total number of SCF: 14 ==================================================================== @@ -115,14 +116,14 @@ Self and correction energy : -5.7507604632E+01 (Ha) Fermi level : 1.7420147349E-01 (Ha) RMS force : 1.4392466681E-01 (Ha/Bohr) Maximum force : 1.4396654976E-01 (Ha/Bohr) -Time for force calculation : 0.028 (sec) +Time for force calculation : 0.026 (sec) Pressure : 2.0424987128E+01 (GPa) Maximum stress : 2.5672675761E+01 (GPa) -Time for stress calculation : 0.067 (sec) +Time for stress calculation : 0.066 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.896 sec +Total walltime : 0.850 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8/standard/Si8.refstatic b/tests/Si8/standard/Si8.refstatic index 3d2fb610..4e07e108 100644 --- a/tests/Si8/standard/Si8.refstatic +++ b/tests/Si8/standard/Si8.refstatic @@ -1,14 +1,14 @@ -Total free energy (Ha): -3.326990391341945E+01 +Total free energy (Ha): -3.326990391341959E+01 Atomic forces (Ha/Bohr): - -5.8821426823E-02 5.2400900901E-02 -1.2050125635E-01 + -5.8821426822E-02 5.2400900901E-02 -1.2050125635E-01 -5.8791642131E-02 5.2377300943E-02 -1.2041507021E-01 -5.8807187828E-02 5.2422792346E-02 -1.2045485441E-01 - -5.8834909692E-02 5.2387972636E-02 -1.2045495115E-01 + -5.8834909693E-02 5.2387972636E-02 -1.2045495115E-01 5.8828354347E-02 -5.2379034010E-02 1.2047042428E-01 5.8801858152E-02 -5.2410353008E-02 1.2047372392E-01 5.8810689216E-02 -5.2396926478E-02 1.2044422480E-01 5.8814264759E-02 -5.2402653329E-02 1.2043775912E-01 Stress (GPa): - -1.8552224206E+01 -9.8997208759E+00 -4.0030815592E+00 + -1.8552224206E+01 -9.8997208759E+00 -4.0030815593E+00 -9.8997208759E+00 -2.5672675761E+01 7.3637953737E+00 - -4.0030815592E+00 7.3637953737E+00 -1.7050061415E+01 + -4.0030815593E+00 7.3637953737E+00 -1.7050061415E+01 diff --git a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt index 620ee57e..a8a46200 100644 --- a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt +++ b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.335951903299137E+01 +:E(Ha): -3.335951903299167E+01 :R(Bohr): 0.100000000000000 0.210000000000000 0.170000000000000 2.550000000000000 2.550000000000000 2.550000000000000 @@ -10,7 +10,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014847451137363 -0.015281200588350 -0.014394069962446 + -0.014847451142804 -0.015281200583810 -0.014394069961023 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -25,13 +25,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2297956717E+01 -2.1692293479E+00 -2.5040557190E+00 - -2.1692293479E+00 -1.2602729761E+01 -1.7421325761E+00 - -2.5040557190E+00 -1.7421325761E+00 -1.2475759865E+01 + -1.2297956717E+01 -2.1692293484E+00 -2.5040557194E+00 + -2.1692293484E+00 -1.2602729761E+01 -1.7421325760E+00 + -2.5040557194E+00 -1.7421325760E+00 -1.2475759864E+01 :RELAXSTEP: 2 -:E(Ha): -3.335964618610990E+01 +:E(Ha): -3.335964618609712E+01 :R(Bohr): - 0.097112835485608 0.207028490636688 0.167200997825905 + 0.097112835484511 0.207028490637530 0.167200997826144 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -40,7 +40,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014432039617835 -0.015004734518756 -0.014069347738265 + -0.014432039581739 -0.015004734472745 -0.014069347696510 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -55,13 +55,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2312237433E+01 -2.1189326242E+00 -2.4539065099E+00 - -2.1189326242E+00 -1.2610220536E+01 -1.6880206028E+00 - -2.4539065099E+00 -1.6880206028E+00 -1.2486078840E+01 + -1.2312237435E+01 -2.1189326230E+00 -2.4539065079E+00 + -2.1189326230E+00 -1.2610220538E+01 -1.6880206013E+00 + -2.4539065079E+00 -1.6880206013E+00 -1.2486078842E+01 :RELAXSTEP: 3 -:E(Ha): -3.336170721164825E+01 +:E(Ha): -3.336170721146626E+01 :R(Bohr): - 0.035538100858346 0.143010335849811 0.107173699100110 + 0.035538108497253 0.143010343830025 0.107173706576364 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -70,7 +70,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.006193509852419 -0.009576097885785 -0.007778194889297 + -0.006193510724888 -0.009576098550439 -0.007778195612005 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2602670630E+01 -1.1587705136E+00 -1.4903705972E+00 - -1.1587705136E+00 -1.2758137301E+01 -6.4568529381E-01 - -1.4903705972E+00 -6.4568529381E-01 -1.2689418824E+01 + -1.2602670599E+01 -1.1587706174E+00 -1.4903707021E+00 + -1.1587706174E+00 -1.2758137285E+01 -6.4568540783E-01 + -1.4903707021E+00 -6.4568540783E-01 -1.2689418802E+01 :RELAXSTEP: 4 -:E(Ha): -3.336278469926853E+01 +:E(Ha): -3.336278469926810E+01 :R(Bohr): - 10.176774467669325 0.049947176225590 0.032150907076002 + 10.176774469093917 0.049947176641719 0.032150907813512 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001147848348878 -0.003166109129381 -0.001863314411666 + 0.001147848244982 -0.003166109159640 -0.001863314473213 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2854535925E+01 -2.8634021102E-01 -4.6394279294E-01 - -2.8634021102E-01 -1.2868675852E+01 1.9291207014E-01 - -4.6394279294E-01 1.9291207014E-01 -1.2858149553E+01 + -1.2854535924E+01 -2.8634021960E-01 -4.6394279792E-01 + -2.8634021960E-01 -1.2868675852E+01 1.9291205563E-01 + -4.6394279792E-01 1.9291205563E-01 -1.2858149553E+01 :RELAXSTEP: 5 -:E(Ha): -3.336288619477829E+01 +:E(Ha): -3.336288619477493E+01 :R(Bohr): - 10.177109939613070 0.014335633613186 0.008282181064900 + 10.177109940102884 0.014335634401845 0.008282181748135 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001529759764143 -0.000928238568317 -0.000480337729293 + 0.001529759728347 -0.000928238615522 -0.000480337770390 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2885637712E+01 -7.2875217911E-02 -1.3290930293E-01 - -7.2875217911E-02 -1.2883365890E+01 2.1550577632E-01 - -1.3290930293E-01 2.1550577632E-01 -1.2882383338E+01 + -1.2885637712E+01 -7.2875224267E-02 -1.3290931028E-01 + -7.2875224267E-02 -1.2883365890E+01 2.1550577137E-01 + -1.3290931028E-01 2.1550577137E-01 -1.2882383338E+01 :RELAXSTEP: 6 -:E(Ha): -3.336290827970646E+01 +:E(Ha): -3.336290827970635E+01 :R(Bohr): - 10.189321721868094 10.198515765869754 10.197945599553366 + 10.189321721816137 10.198515766219877 10.197945599802539 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,7 +160,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000729075819284 0.000095944655485 0.000136302122976 + 0.000729075822994 0.000095944633153 0.000136302110548 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2889074041E+01 1.9216489813E-02 1.3699556481E-02 - 1.9216489813E-02 -1.2888274762E+01 1.0135472082E-01 - 1.3699556481E-02 1.0135472082E-01 -1.2888289490E+01 + -1.2889074041E+01 1.9216487485E-02 1.3699553197E-02 + 1.9216487485E-02 -1.2888274762E+01 1.0135472134E-01 + 1.3699553197E-02 1.0135472134E-01 -1.2888289490E+01 :RELAXSTEP: 7 -:E(Ha): -3.336291173237357E+01 +:E(Ha): -3.336291173237396E+01 :R(Bohr): - 10.196600218024145 10.198185458042024 10.198252886476720 + 10.196600217871834 10.198185458120962 10.198252886528762 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,7 +190,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000231752139060 0.000122456989186 0.000117995983332 + 0.000231752147087 0.000122456984539 0.000117995983021 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2889291286E+01 1.6483694079E-02 1.7115389431E-02 - 1.6483694079E-02 -1.2889234502E+01 3.2231906019E-02 - 1.7115389431E-02 3.2231906019E-02 -1.2889231926E+01 + -1.2889291286E+01 1.6483693644E-02 1.7115388565E-02 + 1.6483693644E-02 -1.2889234502E+01 3.2231907527E-02 + 1.7115388565E-02 3.2231907527E-02 -1.2889231926E+01 diff --git a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout index 585424ff..87a50b98 100644 --- a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout +++ b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:47:05 2023 * +* Start time: Mon Jun 24 20:03:55 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -103,258 +103,259 @@ Pseudocharge radii of atom type 1 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 1.83 GB Estimated memory per processor : 19.49 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0817720740E+00 2.087E-01 2.245 -2 -4.1576550173E+00 1.932E-01 0.728 -3 -4.1711042665E+00 1.746E-01 0.802 -4 -4.1711449537E+00 1.301E-01 0.808 -5 -4.1706540656E+00 7.258E-02 0.806 -6 -4.1700154557E+00 4.038E-02 0.775 -7 -4.1698326124E+00 1.553E-02 0.718 -8 -4.1698814853E+00 9.009E-03 0.783 -9 -4.1699308581E+00 5.292E-03 0.712 -10 -4.1699384135E+00 1.489E-03 0.732 -11 -4.1699396885E+00 6.422E-04 0.669 -12 -4.1699398164E+00 2.893E-04 0.676 -13 -4.1699398585E+00 1.568E-04 0.697 -14 -4.1699398709E+00 7.370E-05 0.678 -15 -4.1699398779E+00 3.744E-05 0.644 -16 -4.1699398812E+00 2.283E-05 0.636 -17 -4.1699398796E+00 8.100E-06 0.660 -18 -4.1699398775E+00 5.435E-06 0.644 -19 -4.1699398782E+00 2.766E-06 0.622 -20 -4.1699398744E+00 1.981E-06 0.614 -21 -4.1699398791E+00 6.446E-07 0.601 +1 -4.0817720740E+00 2.087E-01 2.498 +2 -4.1576550173E+00 1.932E-01 0.820 +3 -4.1711042665E+00 1.746E-01 0.873 +4 -4.1711449537E+00 1.301E-01 0.851 +5 -4.1706540656E+00 7.258E-02 0.890 +6 -4.1700154557E+00 4.038E-02 0.841 +7 -4.1698326124E+00 1.553E-02 1.092 +8 -4.1698814853E+00 9.009E-03 0.813 +9 -4.1699308581E+00 5.292E-03 0.801 +10 -4.1699384135E+00 1.489E-03 0.863 +11 -4.1699396885E+00 6.422E-04 0.753 +12 -4.1699398164E+00 2.893E-04 0.889 +13 -4.1699398585E+00 1.568E-04 0.792 +14 -4.1699398709E+00 7.370E-05 0.726 +15 -4.1699398779E+00 3.744E-05 0.712 +16 -4.1699398812E+00 2.283E-05 0.805 +17 -4.1699398796E+00 8.100E-06 0.700 +18 -4.1699398775E+00 5.435E-06 0.677 +19 -4.1699398782E+00 2.766E-06 0.702 +20 -4.1699398744E+00 1.981E-06 0.703 +21 -4.1699398791E+00 6.446E-07 0.671 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1699398791E+00 (Ha/atom) Total free energy : -3.3359519033E+01 (Ha) -Band structure energy : -5.0811421832E-02 (Ha) +Band structure energy : -5.0811421808E-02 (Ha) Exchange correlation energy : -1.2436196950E+01 (Ha) Self and correction energy : -5.7507933520E+01 (Ha) --Entropy*kb*T : -7.0546931848E-03 (Ha) +-Entropy*kb*T : -7.0546931849E-03 (Ha) Fermi level : 1.8598570673E-01 (Ha) -RMS force : 3.2141074451E-03 (Ha/Bohr) -Maximum force : 2.5712859561E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : 1.2458815448E+01 (GPa) +RMS force : 3.2141074450E-03 (Ha/Bohr) +Maximum force : 2.5712859560E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.2458815447E+01 (GPa) Maximum stress : 1.2602729761E+01 (GPa) -Time for stress calculation : 0.129 (sec) -Relax step time : 16.793 (sec) +Time for stress calculation : 0.130 (sec) +Relax step time : 21.716 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1699581721E+00 2.781E-03 0.776 -2 -4.1699565221E+00 1.487E-03 0.750 -3 -4.1699557968E+00 4.882E-04 0.672 -4 -4.1699557669E+00 1.943E-04 0.676 -5 -4.1699557704E+00 1.069E-04 0.673 -6 -4.1699557690E+00 3.089E-05 0.632 -7 -4.1699557662E+00 1.477E-05 0.676 -8 -4.1699557640E+00 8.709E-06 0.639 -9 -4.1699557626E+00 2.610E-06 0.632 -10 -4.1699557708E+00 1.297E-06 0.619 -11 -4.1699557733E+00 6.935E-07 0.584 +1 -4.1699581721E+00 2.781E-03 0.803 +2 -4.1699565221E+00 1.487E-03 0.778 +3 -4.1699557968E+00 4.882E-04 0.734 +4 -4.1699557669E+00 1.943E-04 0.626 +5 -4.1699557704E+00 1.069E-04 0.747 +6 -4.1699557690E+00 3.089E-05 0.737 +7 -4.1699557662E+00 1.477E-05 0.730 +8 -4.1699557640E+00 8.709E-06 0.721 +9 -4.1699557626E+00 2.610E-06 0.700 +10 -4.1699557708E+00 1.297E-06 0.697 +11 -4.1699557733E+00 6.935E-07 0.655 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1699557733E+00 (Ha/atom) Total free energy : -3.3359646186E+01 (Ha) -Band structure energy : -4.9463019917E-02 (Ha) +Band structure energy : -4.9463019965E-02 (Ha) Exchange correlation energy : -1.2436807937E+01 (Ha) Self and correction energy : -5.7507933618E+01 (Ha) --Entropy*kb*T : -6.9928125884E-03 (Ha) +-Entropy*kb*T : -6.9928125866E-03 (Ha) Fermi level : 1.8603302127E-01 (Ha) -RMS force : 3.1408905268E-03 (Ha/Bohr) -Maximum force : 2.5127124214E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : 1.2469512269E+01 (GPa) -Maximum stress : 1.2610220536E+01 (GPa) -Time for stress calculation : 0.124 (sec) -Relax step time : 7.755 (sec) +RMS force : 3.1408905179E-03 (Ha/Bohr) +Maximum force : 2.5127124143E-02 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : 1.2469512272E+01 (GPa) +Maximum stress : 1.2610220538E+01 (GPa) +Time for stress calculation : 0.126 (sec) +Relax step time : 9.137 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1712092177E+00 5.286E-02 0.793 -2 -4.1705695800E+00 3.124E-02 0.770 -3 -4.1702191635E+00 9.893E-03 0.714 -4 -4.1702135045E+00 5.101E-03 0.741 -5 -4.1702118239E+00 2.439E-03 0.696 -6 -4.1702130908E+00 7.238E-04 0.667 -7 -4.1702132903E+00 3.986E-04 0.696 -8 -4.1702133945E+00 1.483E-04 0.670 -9 -4.1702134001E+00 6.828E-05 0.646 -10 -4.1702133957E+00 3.893E-05 0.692 -11 -4.1702133975E+00 1.486E-05 0.618 -12 -4.1702133995E+00 1.030E-05 0.656 -13 -4.1702133997E+00 5.139E-06 0.608 -14 -4.1702134011E+00 2.940E-06 0.602 -15 -4.1702134015E+00 9.164E-07 0.612 +1 -4.1712092174E+00 5.286E-02 1.017 +2 -4.1705695799E+00 3.124E-02 0.858 +3 -4.1702191635E+00 9.893E-03 0.777 +4 -4.1702135045E+00 5.101E-03 0.844 +5 -4.1702118239E+00 2.439E-03 0.781 +6 -4.1702130908E+00 7.238E-04 0.735 +7 -4.1702132903E+00 3.986E-04 0.768 +8 -4.1702133945E+00 1.483E-04 0.746 +9 -4.1702134001E+00 6.828E-05 0.747 +10 -4.1702133957E+00 3.893E-05 0.710 +11 -4.1702133975E+00 1.486E-05 0.711 +12 -4.1702133995E+00 1.030E-05 0.724 +13 -4.1702133996E+00 5.139E-06 0.693 +14 -4.1702134011E+00 2.940E-06 0.670 +15 -4.1702134014E+00 9.164E-07 0.657 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1702134015E+00 (Ha/atom) -Total free energy : -3.3361707212E+01 (Ha) -Band structure energy : -2.5145833785E-02 (Ha) -Exchange correlation energy : -1.2448165172E+01 (Ha) +Free energy per atom : -4.1702134014E+00 (Ha/atom) +Total free energy : -3.3361707211E+01 (Ha) +Band structure energy : -2.5145836198E-02 (Ha) +Exchange correlation energy : -1.2448165171E+01 (Ha) Self and correction energy : -5.7507934941E+01 (Ha) --Entropy*kb*T : -5.7245231221E-03 (Ha) -Fermi level : 1.8686816032E-01 (Ha) -RMS force : 1.7255503232E-03 (Ha/Bohr) -Maximum force : 1.3804402586E-02 (Ha/Bohr) +-Entropy*kb*T : -5.7245232616E-03 (Ha) +Fermi level : 1.8686816024E-01 (Ha) +RMS force : 1.7255504807E-03 (Ha/Bohr) +Maximum force : 1.3804403845E-02 (Ha/Bohr) Time for force calculation : 0.079 (sec) -Pressure : 1.2683408918E+01 (GPa) -Maximum stress : 1.2758137301E+01 (GPa) -Time for stress calculation : 0.125 (sec) -Relax step time : 10.656 (sec) +Pressure : 1.2683408895E+01 (GPa) +Maximum stress : 1.2758137285E+01 (GPa) +Time for stress calculation : 0.129 (sec) +Relax step time : 11.942 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703328263E+00 1.084E-01 0.771 -2 -4.1701235680E+00 7.788E-02 0.744 -3 -4.1702844331E+00 1.433E-02 0.711 -4 -4.1702974957E+00 8.872E-03 0.725 -5 -4.1703340427E+00 3.919E-03 0.679 -6 -4.1703415354E+00 1.839E-03 0.674 -7 -4.1703466623E+00 9.551E-04 0.661 -8 -4.1703479805E+00 2.118E-04 0.636 -9 -4.1703480763E+00 1.126E-04 0.701 -10 -4.1703480916E+00 4.493E-05 0.641 -11 -4.1703480914E+00 2.320E-05 0.640 -12 -4.1703480983E+00 1.092E-05 0.601 -13 -4.1703480887E+00 4.226E-06 0.609 -14 -4.1703480907E+00 2.410E-06 0.601 -15 -4.1703480906E+00 1.287E-06 0.573 -16 -4.1703480874E+00 7.071E-07 0.537 +1 -4.1703328233E+00 1.084E-01 0.885 +2 -4.1701235676E+00 7.788E-02 0.819 +3 -4.1702844330E+00 1.433E-02 0.770 +4 -4.1702974958E+00 8.872E-03 0.933 +5 -4.1703340427E+00 3.919E-03 0.748 +6 -4.1703415354E+00 1.839E-03 0.761 +7 -4.1703466623E+00 9.551E-04 0.749 +8 -4.1703479805E+00 2.118E-04 0.705 +9 -4.1703480763E+00 1.126E-04 0.808 +10 -4.1703480916E+00 4.493E-05 0.678 +11 -4.1703480914E+00 2.320E-05 0.779 +12 -4.1703480983E+00 1.092E-05 0.691 +13 -4.1703480887E+00 4.226E-06 0.676 +14 -4.1703480907E+00 2.410E-06 0.627 +15 -4.1703480906E+00 1.287E-06 0.621 +16 -4.1703480874E+00 7.071E-07 0.636 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703480874E+00 (Ha/atom) Total free energy : -3.3362784699E+01 (Ha) -Band structure energy : -8.3708952288E-03 (Ha) +Band structure energy : -8.3708952740E-03 (Ha) Exchange correlation energy : -1.2456446763E+01 (Ha) Self and correction energy : -5.7507935432E+01 (Ha) --Entropy*kb*T : -4.6535649086E-03 (Ha) +-Entropy*kb*T : -4.6535649096E-03 (Ha) Fermi level : 1.8737119597E-01 (Ha) -RMS force : 4.8110782718E-04 (Ha/Bohr) -Maximum force : 3.8488626174E-03 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : 1.2860453776E+01 (GPa) +RMS force : 4.8110783014E-04 (Ha/Bohr) +Maximum force : 3.8488626411E-03 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.2860453777E+01 (GPa) Maximum stress : 1.2868675852E+01 (GPa) -Time for stress calculation : 0.123 (sec) -Relax step time : 10.971 (sec) +Time for stress calculation : 0.126 (sec) +Relax step time : 12.396 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703416100E+00 3.187E-03 0.722 -2 -4.1703522992E+00 2.275E-03 0.672 -3 -4.1703598126E+00 8.585E-04 0.725 -4 -4.1703607060E+00 4.077E-04 0.684 -5 -4.1703607545E+00 1.643E-04 0.646 -6 -4.1703607584E+00 9.151E-05 0.650 -7 -4.1703607672E+00 3.670E-05 0.648 -8 -4.1703607635E+00 8.979E-06 1.501 -9 -4.1703607722E+00 5.688E-06 0.633 -10 -4.1703607703E+00 1.711E-06 0.577 -11 -4.1703607709E+00 1.214E-06 0.603 -12 -4.1703607743E+00 4.007E-07 0.569 +1 -4.1703416100E+00 3.187E-03 0.840 +2 -4.1703522992E+00 2.275E-03 0.637 +3 -4.1703598126E+00 8.585E-04 0.760 +4 -4.1703607060E+00 4.077E-04 0.747 +5 -4.1703607545E+00 1.643E-04 0.590 +6 -4.1703607584E+00 9.151E-05 0.712 +7 -4.1703607672E+00 3.670E-05 0.581 +8 -4.1703607635E+00 8.979E-06 0.684 +9 -4.1703607722E+00 5.688E-06 0.704 +10 -4.1703607703E+00 1.711E-06 0.657 +11 -4.1703607709E+00 1.214E-06 0.667 +12 -4.1703607743E+00 4.007E-07 0.496 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703607743E+00 (Ha/atom) Total free energy : -3.3362886195E+01 (Ha) -Band structure energy : -6.3561781403E-03 (Ha) +Band structure energy : -6.3561781553E-03 (Ha) Exchange correlation energy : -1.2457471732E+01 (Ha) Self and correction energy : -5.7507935485E+01 (Ha) --Entropy*kb*T : -4.5136807138E-03 (Ha) +-Entropy*kb*T : -4.5136807141E-03 (Ha) Fermi level : 1.8742156844E-01 (Ha) -RMS force : 2.3158813488E-04 (Ha/Bohr) -Maximum force : 1.8527050790E-03 (Ha/Bohr) -Time for force calculation : 0.078 (sec) +RMS force : 2.3158813547E-04 (Ha/Bohr) +Maximum force : 1.8527050838E-03 (Ha/Bohr) +Time for force calculation : 0.077 (sec) Pressure : 1.2883795647E+01 (GPa) Maximum stress : 1.2885637712E+01 (GPa) -Time for stress calculation : 0.123 (sec) -Relax step time : 9.105 (sec) +Time for stress calculation : 0.126 (sec) +Relax step time : 18.988 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703587178E+00 7.864E-04 0.708 -2 -4.1703614690E+00 5.155E-04 0.652 -3 -4.1703627933E+00 3.202E-04 0.674 -4 -4.1703635104E+00 1.003E-04 0.683 -5 -4.1703635260E+00 5.637E-05 0.608 -6 -4.1703635271E+00 2.624E-05 0.618 -7 -4.1703635273E+00 8.573E-06 0.601 -8 -4.1703635337E+00 4.712E-06 0.629 -9 -4.1703635342E+00 1.305E-06 0.573 -10 -4.1703635350E+00 5.957E-07 0.599 +1 -4.1703587178E+00 7.864E-04 0.737 +2 -4.1703614690E+00 5.155E-04 0.724 +3 -4.1703627933E+00 3.202E-04 0.699 +4 -4.1703635104E+00 1.003E-04 0.589 +5 -4.1703635260E+00 5.637E-05 0.783 +6 -4.1703635271E+00 2.624E-05 1.071 +7 -4.1703635273E+00 8.573E-06 0.883 +8 -4.1703635337E+00 4.712E-06 0.594 +9 -4.1703635342E+00 1.305E-06 0.666 +10 -4.1703635350E+00 5.957E-07 0.657 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703635350E+00 (Ha/atom) Total free energy : -3.3362908280E+01 (Ha) -Band structure energy : -5.9424931142E-03 (Ha) +Band structure energy : -5.9424931161E-03 (Ha) Exchange correlation energy : -1.2457681627E+01 (Ha) Self and correction energy : -5.7507935507E+01 (Ha) --Entropy*kb*T : -4.4845678616E-03 (Ha) +-Entropy*kb*T : -4.4845678615E-03 (Ha) Fermi level : 1.8743165615E-01 (Ha) -RMS force : 9.3485894316E-05 (Ha/Bohr) -Maximum force : 7.4788715453E-04 (Ha/Bohr) +RMS force : 9.3485894127E-05 (Ha/Bohr) +Maximum force : 7.4788715301E-04 (Ha/Bohr) Time for force calculation : 0.077 (sec) Pressure : 1.2888546098E+01 (GPa) Maximum stress : 1.2889074041E+01 (GPa) -Time for stress calculation : 0.150 (sec) -Relax step time : 6.795 (sec) +Time for stress calculation : 0.127 (sec) +Relax step time : 13.087 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703628181E+00 2.419E-04 0.647 -2 -4.1703634222E+00 1.565E-04 0.605 -3 -4.1703637573E+00 9.839E-05 0.635 -4 -4.1703639518E+00 2.483E-05 0.627 -5 -4.1703639618E+00 1.225E-05 0.672 -6 -4.1703639626E+00 5.390E-06 0.607 -7 -4.1703639637E+00 1.919E-06 0.588 -8 -4.1703639638E+00 1.176E-06 0.577 -9 -4.1703639665E+00 3.389E-07 0.552 +1 -4.1703628181E+00 2.419E-04 0.744 +2 -4.1703634222E+00 1.565E-04 0.701 +3 -4.1703637573E+00 9.839E-05 0.685 +4 -4.1703639518E+00 2.483E-05 0.569 +5 -4.1703639618E+00 1.225E-05 0.690 +6 -4.1703639626E+00 5.390E-06 0.656 +7 -4.1703639637E+00 1.919E-06 0.687 +8 -4.1703639638E+00 1.176E-06 0.641 +9 -4.1703639665E+00 3.389E-07 0.623 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703639665E+00 (Ha/atom) Total free energy : -3.3362911732E+01 (Ha) -Band structure energy : -5.8805936601E-03 (Ha) +Band structure energy : -5.8805936542E-03 (Ha) Exchange correlation energy : -1.2457712863E+01 (Ha) Self and correction energy : -5.7507935513E+01 (Ha) -Entropy*kb*T : -4.4801879968E-03 (Ha) -Fermi level : 1.8743315075E-01 (Ha) -RMS force : 3.5931319086E-05 (Ha/Bohr) -Maximum force : 2.8745055269E-04 (Ha/Bohr) -Time for force calculation : 0.078 (sec) -Pressure : 1.2889252571E+01 (GPa) +Fermi level : 1.8743315076E-01 (Ha) +RMS force : 3.5931319632E-05 (Ha/Bohr) +Maximum force : 2.8745055705E-04 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : 1.2889252572E+01 (GPa) Maximum stress : 1.2889291286E+01 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 5.951 (sec) +Time for stress calculation : 0.126 (sec) +Relax step time : 7.088 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 68.159 sec +Total walltime : 95.376 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt index f547c33c..3ea83b47 100644 --- a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt +++ b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.335884637080335E+01 +:E(Ha): -3.335884637080402E+01 :R(Bohr): 0.100000000000000 0.210000000000000 0.170000000000000 2.550000000000000 2.550000000000000 2.550000000000000 @@ -10,7 +10,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014739126627798 -0.015345874017392 -0.014390532022373 + -0.014739126626981 -0.015345874017401 -0.014390532023169 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -29,9 +29,9 @@ -2.1850888079E+00 -1.2508530962E+01 -1.7492477250E+00 -2.5234758121E+00 -1.7492477250E+00 -1.2390682995E+01 :RELAXSTEP: 2 -:E(Ha): -3.335901503441788E+01 +:E(Ha): -3.335901503441799E+01 :R(Bohr): - 0.097131021238321 0.207012917539343 0.167198875361883 + 0.097131021238478 0.207012917539339 0.167198875361726 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -40,7 +40,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014327211540849 -0.015072807283594 -0.014071742911255 + -0.014327211540714 -0.015072807283428 -0.014071742910977 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -59,9 +59,9 @@ -2.1349388271E+00 -1.2516256069E+01 -1.6956127526E+00 -2.4732172025E+00 -1.6956127526E+00 -1.2401294150E+01 :RELAXSTEP: 3 -:E(Ha): -3.336189855345206E+01 +:E(Ha): -3.336189855345108E+01 :R(Bohr): - 0.035171043159777 0.141828509100137 0.106343706174046 + 0.035171043194069 0.141828509136149 0.106343706208046 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -70,7 +70,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.006061028606531 -0.009575071160735 -0.007779233752301 + -0.006061028611548 -0.009575071164413 -0.007779233756430 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2533068508E+01 -1.1595391123E+00 -1.4899113834E+00 - -1.1595391123E+00 -1.2674136500E+01 -6.4574127075E-01 - -1.4899113834E+00 -6.4574127075E-01 -1.2613808389E+01 + -1.2533068508E+01 -1.1595391128E+00 -1.4899113840E+00 + -1.1595391128E+00 -1.2674136500E+01 -6.4574127131E-01 + -1.4899113840E+00 -6.4574127131E-01 -1.2613808389E+01 :RELAXSTEP: 4 -:E(Ha): -3.336286447649248E+01 +:E(Ha): -3.336286447649250E+01 :R(Bohr): - 10.177060149229423 0.047968046265878 0.030584134540788 + 10.177060149219672 0.047968046246764 0.030584134525304 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001180723951344 -0.003065851938643 -0.001792305792250 + 0.001180723952190 -0.003065851937339 -0.001792305791217 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2795978643E+01 -2.7124904178E-01 -4.4550633949E-01 - -2.7124904178E-01 -1.2809286069E+01 1.9103365280E-01 - -4.4550633949E-01 1.9103365280E-01 -1.2799142619E+01 + -1.2795978643E+01 -2.7124904164E-01 -4.4550633932E-01 + -2.7124904164E-01 -1.2809286069E+01 1.9103365289E-01 + -4.4550633932E-01 1.9103365289E-01 -1.2799142619E+01 :RELAXSTEP: 5 -:E(Ha): -3.336275921875473E+01 +:E(Ha): -3.336275921875470E+01 :R(Bohr): - 10.177915488668631 0.013614276033982 0.007615491415982 + 10.177915488665482 0.013614276040782 0.007615491419258 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001483096453809 -0.000888226262274 -0.000444280325836 + 0.001483096453948 -0.000888226262644 -0.000444280326008 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2831757734E+01 -6.6521946248E-02 -1.2612567983E-01 - -6.6521946248E-02 -1.2829433655E+01 2.0786998906E-01 - -1.2612567983E-01 2.0786998906E-01 -1.2828437070E+01 + -1.2831757734E+01 -6.6521946276E-02 -1.2612567989E-01 + -6.6521946276E-02 -1.2829433655E+01 2.0786998909E-01 + -1.2612567989E-01 2.0786998909E-01 -1.2828437070E+01 :RELAXSTEP: 6 -:E(Ha): -3.336273236125383E+01 +:E(Ha): -3.336273236125376E+01 :R(Bohr): - 10.189778449566814 10.198632120735731 10.198009964295071 + 10.189778449568253 10.198632120734262 10.198009964293279 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,7 +160,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000698911512391 0.000088501470883 0.000132907884186 + 0.000698911512302 0.000088501470964 0.000132907884175 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2836315531E+01 1.8591293652E-02 1.2574893559E-02 - 1.8591293652E-02 -1.2835509396E+01 9.6855583261E-02 - 1.2574893559E-02 9.6855583261E-02 -1.2835523888E+01 + -1.2836315531E+01 1.8591293673E-02 1.2574893574E-02 + 1.8591293673E-02 -1.2835509396E+01 9.6855583249E-02 + 1.2574893574E-02 9.6855583249E-02 -1.2835523888E+01 :RELAXSTEP: 7 -:E(Ha): -3.336272835208793E+01 +:E(Ha): -3.336272835208805E+01 :R(Bohr): - 10.196825931617406 10.198269739415059 10.198342456029620 + 10.196825931617020 10.198269739414320 10.198342456027707 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,7 +190,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000214781473184 0.000116287311627 0.000111584145376 + 0.000214781473239 0.000116287311705 0.000111584145546 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2836725004E+01 1.5575689029E-02 1.6264381319E-02 - 1.5575689029E-02 -1.2836690965E+01 2.9983317263E-02 - 1.6264381319E-02 2.9983317263E-02 -1.2836682389E+01 + -1.2836725004E+01 1.5575689049E-02 1.6264381324E-02 + 1.5575689049E-02 -1.2836690965E+01 2.9983317269E-02 + 1.6264381324E-02 2.9983317269E-02 -1.2836682389E+01 diff --git a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout index ea6d35ca..e8293058 100644 --- a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout +++ b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:49 2023 * +* Start time: Mon Jun 24 19:43:28 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -103,64 +103,65 @@ Pseudocharge radii of atom type 1 : 8.81 8.81 8.81 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 16.47 MB Estimated memory per processor : 351.39 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1736946588E+00 2.393E-01 0.059 -2 -4.1723716814E+00 1.795E-01 0.012 +1 -4.1736946588E+00 2.393E-01 0.040 +2 -4.1723716814E+00 1.795E-01 0.013 3 -4.1692487266E+00 2.828E-02 0.012 4 -4.1695282765E+00 2.383E-02 0.012 5 -4.1697131611E+00 1.414E-02 0.011 6 -4.1698093661E+00 7.172E-03 0.010 7 -4.1698499245E+00 2.405E-03 0.010 -8 -4.1698545165E+00 9.229E-04 0.010 +8 -4.1698545165E+00 9.229E-04 0.009 9 -4.1698553608E+00 6.888E-04 0.010 -10 -4.1698556708E+00 3.194E-04 0.013 +10 -4.1698556708E+00 3.194E-04 0.009 11 -4.1698557484E+00 1.726E-04 0.009 12 -4.1698557837E+00 7.891E-05 0.009 13 -4.1698557933E+00 3.309E-05 0.009 14 -4.1698557944E+00 1.939E-05 0.009 15 -4.1698557951E+00 1.201E-05 0.009 -16 -4.1698558008E+00 8.555E-06 0.009 +16 -4.1698558008E+00 8.555E-06 0.008 17 -4.1698558011E+00 3.574E-06 0.008 18 -4.1698557958E+00 2.657E-06 0.008 -19 -4.1698557974E+00 1.686E-06 0.009 +19 -4.1698557974E+00 1.686E-06 0.008 20 -4.1698557967E+00 1.117E-06 0.008 -21 -4.1698557964E+00 3.984E-07 0.008 +21 -4.1698557964E+00 3.984E-07 0.007 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1698557964E+00 (Ha/atom) Total free energy : -3.3358846371E+01 (Ha) -Band structure energy : -4.9845897029E-02 (Ha) +Band structure energy : -4.9845897028E-02 (Ha) Exchange correlation energy : -1.2436386776E+01 (Ha) Self and correction energy : -5.7507016583E+01 (Ha) --Entropy*kb*T : -6.9760143958E-03 (Ha) +-Entropy*kb*T : -6.9760143959E-03 (Ha) Fermi level : 1.8598284763E-01 (Ha) RMS force : 3.2108826546E-03 (Ha/Bohr) Maximum force : 2.5687061237E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +Time for force calculation : 0.028 (sec) Pressure : 1.2377214730E+01 (GPa) Maximum stress : 1.2508530962E+01 (GPa) -Time for stress calculation : 0.051 (sec) -Relax step time : 0.361 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.354 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1698793146E+00 2.905E-03 0.011 -2 -4.1698775520E+00 1.399E-03 0.010 +2 -4.1698775520E+00 1.399E-03 0.009 3 -4.1698769191E+00 4.791E-04 0.010 4 -4.1698768764E+00 2.007E-04 0.009 5 -4.1698768760E+00 1.107E-04 0.009 -6 -4.1698768774E+00 3.011E-05 0.009 -7 -4.1698768747E+00 1.842E-05 0.009 -8 -4.1698768756E+00 8.282E-06 0.009 +6 -4.1698768774E+00 3.011E-05 0.008 +7 -4.1698768747E+00 1.842E-05 0.008 +8 -4.1698768756E+00 8.282E-06 0.008 9 -4.1698768745E+00 2.391E-06 0.008 -10 -4.1698768785E+00 1.487E-06 0.009 -11 -4.1698768793E+00 7.212E-07 0.008 +10 -4.1698768785E+00 1.487E-06 0.008 +11 -4.1698768793E+00 7.212E-07 0.007 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -172,101 +173,101 @@ Exchange correlation energy : -1.2437003784E+01 (Ha) Self and correction energy : -5.7507015483E+01 (Ha) -Entropy*kb*T : -6.9148196941E-03 (Ha) Fermi level : 1.8602919470E-01 (Ha) -RMS force : 3.1386513289E-03 (Ha/Bohr) +RMS force : 3.1386513288E-03 (Ha/Bohr) Maximum force : 2.5109210631E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +Time for force calculation : 0.028 (sec) Pressure : 1.2388001865E+01 (GPa) Maximum stress : 1.2516256069E+01 (GPa) -Time for stress calculation : 0.050 (sec) -Relax step time : 0.193 (sec) +Time for stress calculation : 0.049 (sec) +Relax step time : 0.201 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1712739658E+00 5.621E-02 0.013 +1 -4.1712739658E+00 5.621E-02 0.012 2 -4.1705722639E+00 3.011E-02 0.010 3 -4.1702531785E+00 1.004E-02 0.010 4 -4.1702347837E+00 4.402E-03 0.010 -5 -4.1702358841E+00 2.275E-03 0.010 +5 -4.1702358841E+00 2.275E-03 0.009 6 -4.1702371150E+00 5.113E-04 0.009 7 -4.1702372492E+00 3.159E-04 0.009 8 -4.1702373069E+00 1.187E-04 0.009 9 -4.1702373163E+00 5.852E-05 0.009 -10 -4.1702373148E+00 3.014E-05 0.009 +10 -4.1702373148E+00 3.014E-05 0.008 11 -4.1702373157E+00 1.479E-05 0.009 -12 -4.1702373168E+00 7.878E-06 0.009 +12 -4.1702373168E+00 7.878E-06 0.008 13 -4.1702373177E+00 3.439E-06 0.008 14 -4.1702373188E+00 2.162E-06 0.008 15 -4.1702373186E+00 1.455E-06 0.008 -16 -4.1702373192E+00 4.011E-07 0.008 +16 -4.1702373192E+00 4.011E-07 0.007 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1702373192E+00 (Ha/atom) Total free energy : -3.3361898553E+01 (Ha) -Band structure energy : -2.4611147608E-02 (Ha) +Band structure energy : -2.4611147619E-02 (Ha) Exchange correlation energy : -1.2448533472E+01 (Ha) Self and correction energy : -5.7506982761E+01 (Ha) --Entropy*kb*T : -5.6745646952E-03 (Ha) +-Entropy*kb*T : -5.6745646958E-03 (Ha) Fermi level : 1.8686978322E-01 (Ha) -RMS force : 1.7181682346E-03 (Ha/Bohr) -Maximum force : 1.3745345877E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +RMS force : 1.7181682355E-03 (Ha/Bohr) +Maximum force : 1.3745345884E-02 (Ha/Bohr) +Time for force calculation : 0.028 (sec) Pressure : 1.2607004466E+01 (GPa) Maximum stress : 1.2674136500E+01 (GPa) -Time for stress calculation : 0.050 (sec) -Relax step time : 0.242 (sec) +Time for stress calculation : 0.049 (sec) +Relax step time : 0.251 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1694071230E+00 1.314E-01 0.012 +1 -4.1694071221E+00 1.314E-01 0.012 2 -4.1696535886E+00 9.337E-02 0.010 3 -4.1702700609E+00 1.574E-02 0.010 -4 -4.1703146521E+00 8.170E-03 0.010 -5 -4.1703390533E+00 4.223E-03 0.010 +4 -4.1703146521E+00 8.170E-03 0.009 +5 -4.1703390533E+00 4.223E-03 0.009 6 -4.1703565876E+00 1.667E-03 0.009 7 -4.1703572530E+00 9.635E-04 0.009 8 -4.1703580226E+00 2.304E-04 0.009 9 -4.1703580469E+00 1.239E-04 0.009 -10 -4.1703580598E+00 5.060E-05 0.009 -11 -4.1703580607E+00 2.372E-05 0.009 -12 -4.1703580647E+00 1.040E-05 0.009 +10 -4.1703580598E+00 5.060E-05 0.008 +11 -4.1703580607E+00 2.372E-05 0.008 +12 -4.1703580647E+00 1.040E-05 0.008 13 -4.1703580639E+00 4.001E-06 0.008 14 -4.1703580605E+00 2.366E-06 0.008 -15 -4.1703580596E+00 9.518E-07 0.008 +15 -4.1703580596E+00 9.518E-07 0.007 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703580596E+00 (Ha/atom) Total free energy : -3.3362864476E+01 (Ha) -Band structure energy : -8.1546214463E-03 (Ha) +Band structure energy : -8.1546214456E-03 (Ha) Exchange correlation energy : -1.2456552988E+01 (Ha) Self and correction energy : -5.7506943777E+01 (Ha) -Entropy*kb*T : -4.6972239177E-03 (Ha) Fermi level : 1.8737270366E-01 (Ha) -RMS force : 4.6780600299E-04 (Ha/Bohr) -Maximum force : 3.7424480239E-03 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +RMS force : 4.6780600283E-04 (Ha/Bohr) +Maximum force : 3.7424480226E-03 (Ha/Bohr) +Time for force calculation : 0.028 (sec) Pressure : 1.2801469110E+01 (GPa) Maximum stress : 1.2809286069E+01 (GPa) -Time for stress calculation : 0.050 (sec) -Relax step time : 0.230 (sec) +Time for stress calculation : 0.049 (sec) +Relax step time : 0.241 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1703436359E+00 3.352E-03 0.011 -2 -4.1703446322E+00 2.305E-03 0.009 -3 -4.1703447451E+00 7.879E-04 0.008 +2 -4.1703446322E+00 2.305E-03 0.008 +3 -4.1703447451E+00 7.879E-04 0.009 4 -4.1703448342E+00 3.763E-04 0.008 5 -4.1703448823E+00 1.457E-04 0.008 6 -4.1703448980E+00 5.650E-05 0.008 7 -4.1703448968E+00 2.980E-05 0.008 -8 -4.1703448928E+00 7.848E-06 0.008 -9 -4.1703448949E+00 4.121E-06 0.008 +8 -4.1703448928E+00 7.848E-06 0.007 +9 -4.1703448949E+00 4.121E-06 0.007 10 -4.1703449024E+00 1.854E-06 0.007 11 -4.1703449023E+00 7.032E-07 0.007 Total number of SCF: 11 @@ -275,30 +276,30 @@ Total number of SCF: 11 ==================================================================== Free energy per atom : -4.1703449023E+00 (Ha/atom) Total free energy : -3.3362759219E+01 (Ha) -Band structure energy : -6.1866292388E-03 (Ha) +Band structure energy : -6.1866292385E-03 (Ha) Exchange correlation energy : -1.2457440729E+01 (Ha) Self and correction energy : -5.7506938217E+01 (Ha) -Entropy*kb*T : -4.5854444925E-03 (Ha) Fermi level : 1.8742011468E-01 (Ha) -RMS force : 2.2311382998E-04 (Ha/Bohr) -Maximum force : 1.7849106398E-03 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +RMS force : 2.2311383002E-04 (Ha/Bohr) +Maximum force : 1.7849106402E-03 (Ha/Bohr) +Time for force calculation : 0.028 (sec) Pressure : 1.2829876153E+01 (GPa) Maximum stress : 1.2831757734E+01 (GPa) -Time for stress calculation : 0.050 (sec) -Relax step time : 0.183 (sec) +Time for stress calculation : 0.049 (sec) +Relax step time : 0.193 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1703411156E+00 7.345E-04 0.010 2 -4.1703414714E+00 4.899E-04 0.008 -3 -4.1703415223E+00 2.623E-04 0.042 -4 -4.1703415414E+00 8.182E-05 0.010 +3 -4.1703415223E+00 2.623E-04 0.008 +4 -4.1703415414E+00 8.182E-05 0.008 5 -4.1703415423E+00 3.986E-05 0.008 6 -4.1703415397E+00 2.522E-05 0.008 7 -4.1703415371E+00 6.489E-06 0.007 -8 -4.1703415432E+00 3.597E-06 0.008 +8 -4.1703415432E+00 3.597E-06 0.007 9 -4.1703415458E+00 1.397E-06 0.007 10 -4.1703415452E+00 6.812E-07 0.007 Total number of SCF: 10 @@ -307,52 +308,52 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -4.1703415452E+00 (Ha/atom) Total free energy : -3.3362732361E+01 (Ha) -Band structure energy : -5.7836866113E-03 (Ha) +Band structure energy : -5.7836866112E-03 (Ha) Exchange correlation energy : -1.2457618508E+01 (Ha) Self and correction energy : -5.7506936853E+01 (Ha) -Entropy*kb*T : -4.5628717616E-03 (Ha) Fermi level : 1.8742983746E-01 (Ha) -RMS force : 8.9615002770E-05 (Ha/Bohr) -Maximum force : 7.1692002216E-04 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +RMS force : 8.9615002761E-05 (Ha/Bohr) +Maximum force : 7.1692002208E-04 (Ha/Bohr) +Time for force calculation : 0.028 (sec) Pressure : 1.2835782939E+01 (GPa) Maximum stress : 1.2836315531E+01 (GPa) -Time for stress calculation : 0.050 (sec) -Relax step time : 0.206 (sec) +Time for stress calculation : 0.049 (sec) +Relax step time : 0.182 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1703409915E+00 1.728E-04 0.010 -2 -4.1703410332E+00 1.187E-04 0.008 +2 -4.1703410332E+00 1.187E-04 0.007 3 -4.1703410396E+00 7.125E-05 0.008 4 -4.1703410422E+00 2.113E-05 0.008 -5 -4.1703410393E+00 1.017E-05 0.008 -6 -4.1703410405E+00 5.883E-06 0.008 +5 -4.1703410393E+00 1.017E-05 0.007 +6 -4.1703410405E+00 5.883E-06 0.007 7 -4.1703410398E+00 1.767E-06 0.007 -8 -4.1703410440E+00 8.475E-07 0.007 +8 -4.1703410440E+00 8.475E-07 0.006 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703410440E+00 (Ha/atom) Total free energy : -3.3362728352E+01 (Ha) -Band structure energy : -5.7239061314E-03 (Ha) +Band structure energy : -5.7239061316E-03 (Ha) Exchange correlation energy : -1.2457644504E+01 (Ha) Self and correction energy : -5.7506936607E+01 (Ha) -Entropy*kb*T : -4.5594873391E-03 (Ha) Fermi level : 1.8743127006E-01 (Ha) -RMS force : 3.3565430870E-05 (Ha/Bohr) -Maximum force : 2.6852344696E-04 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +RMS force : 3.3565430889E-05 (Ha/Bohr) +Maximum force : 2.6852344711E-04 (Ha/Bohr) +Time for force calculation : 0.028 (sec) Pressure : 1.2836699453E+01 (GPa) Maximum stress : 1.2836725004E+01 (GPa) -Time for stress calculation : 0.050 (sec) -Relax step time : 0.154 (sec) +Time for stress calculation : 0.049 (sec) +Relax step time : 0.170 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.594 sec +Total walltime : 1.626 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt index 974e7e74..fa017ad0 100644 --- a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt +++ b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt @@ -89,7 +89,7 @@ -1.1541712516E+00 -1.2110331855E+01 -6.4425105875E-01 -1.4845104454E+00 -6.4425105875E-01 -1.2041013246E+01 :RELAXSTEP: 4 -:E(Ha): -3.340280699856690E+01 +:E(Ha): -3.340280699856653E+01 :R(Bohr): 10.176594297008016 0.050167538581656 0.032294643147030 2.550000000000000 2.550000000000000 2.550000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001150459883155 -0.003166655977358 -0.001861219908861 + 0.001150459880277 -0.003166655975352 -0.001861219908169 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2203178340E+01 -2.8587375916E-01 -4.6351461359E-01 - -2.8587375916E-01 -1.2217573157E+01 1.9326279565E-01 - -4.6351461359E-01 1.9326279565E-01 -1.2206831537E+01 + -1.2203178340E+01 -2.8587375897E-01 -4.6351461332E-01 + -2.8587375897E-01 -1.2217573158E+01 1.9326279512E-01 + -4.6351461332E-01 1.9326279512E-01 -1.2206831538E+01 :RELAXSTEP: 5 -:E(Ha): -3.340290702049237E+01 +:E(Ha): -3.340290702049201E+01 :R(Bohr): - 10.176928277046406 0.014477825038457 0.008389957551038 + 10.176928277031786 0.014477825065923 0.008389957566319 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001536606599882 -0.000934179908035 -0.000484335887477 + 0.001536606600915 -0.000934179909193 -0.000484335888050 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2234419767E+01 -7.3407884066E-02 -1.3353941209E-01 - -7.3407884066E-02 -1.2232074118E+01 2.1615659002E-01 - -1.3353941209E-01 2.1615659002E-01 -1.2231061089E+01 + -1.2234419767E+01 -7.3407884220E-02 -1.3353941237E-01 + -7.3407884220E-02 -1.2232074118E+01 2.1615659014E-01 + -1.3353941237E-01 2.1615659014E-01 -1.2231061089E+01 :RELAXSTEP: 6 -:E(Ha): -3.340292856212226E+01 +:E(Ha): -3.340292856212243E+01 :R(Bohr): - 10.189254387700673 10.198459763144287 10.197908716256073 + 10.189254387706709 10.198459763133110 10.197908716246879 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,7 +160,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000731537406141 0.000099311772664 0.000138414493701 + 0.000731537405563 0.000099311773426 0.000138414494068 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2237885118E+01 1.9476783633E-02 1.4157969004E-02 - 1.9476783633E-02 -1.2237059122E+01 1.0152738529E-01 - 1.4157969004E-02 1.0152738529E-01 -1.2237073774E+01 + -1.2237885118E+01 1.9476783715E-02 1.4157969106E-02 + 1.9476783715E-02 -1.2237059122E+01 1.0152738523E-01 + 1.4157969106E-02 1.0152738523E-01 -1.2237073774E+01 :RELAXSTEP: 7 -:E(Ha): -3.340293185676772E+01 +:E(Ha): -3.340293185676768E+01 :R(Bohr): - 10.196555112227209 10.198166570056539 10.198238106400570 + 10.196555112219489 10.198166570056998 10.198238106398142 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,7 +190,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000233877031816 0.000123392887001 0.000118462555800 + 0.000233877032052 0.000123392886692 0.000118462556071 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2238105265E+01 1.6542556838E-02 1.7216225997E-02 - 1.6542556838E-02 -1.2238045421E+01 3.2500097073E-02 - 1.7216225997E-02 3.2500097073E-02 -1.2238042801E+01 + -1.2238105265E+01 1.6542556857E-02 1.7216225998E-02 + 1.6542556857E-02 -1.2238045421E+01 3.2500097143E-02 + 1.7216225998E-02 3.2500097143E-02 -1.2238042801E+01 diff --git a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout index 09b9cb52..cef16f74 100644 --- a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout +++ b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:49:18 2023 * +* Start time: Mon Jun 24 20:04:12 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -106,36 +106,37 @@ Pseudocharge radii of atom type 1 : 7.01 7.01 7.01 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 404.86 MB Estimated memory per processor : 4.22 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1393281088E+00 2.224E-01 0.472 -2 -4.1682609432E+00 1.809E-01 0.158 -3 -4.1696050521E+00 1.314E-01 0.160 -4 -4.1687740412E+00 2.984E-02 0.156 -5 -4.1693289331E+00 2.596E-02 0.152 -6 -4.1696300020E+00 2.322E-02 0.158 -7 -4.1697773562E+00 1.697E-02 0.159 -8 -4.1699031441E+00 9.182E-03 0.154 +1 -4.1393281088E+00 2.224E-01 0.468 +2 -4.1682609432E+00 1.809E-01 0.151 +3 -4.1696050521E+00 1.314E-01 0.156 +4 -4.1687740412E+00 2.984E-02 0.151 +5 -4.1693289331E+00 2.596E-02 0.149 +6 -4.1696300020E+00 2.322E-02 0.150 +7 -4.1697773562E+00 1.697E-02 0.155 +8 -4.1699031441E+00 9.182E-03 0.162 9 -4.1699118106E+00 4.174E-03 0.147 10 -4.1699264379E+00 3.246E-03 0.147 -11 -4.1699333427E+00 1.247E-03 0.147 -12 -4.1699352634E+00 1.107E-03 0.143 -13 -4.1699360692E+00 4.272E-04 0.141 -14 -4.1699363486E+00 3.643E-04 0.141 -15 -4.1699364797E+00 1.872E-04 0.143 -16 -4.1699365367E+00 1.031E-04 0.208 -17 -4.1699365582E+00 8.985E-05 0.156 -18 -4.1699365647E+00 3.471E-05 0.143 -19 -4.1699365750E+00 1.228E-05 0.140 -20 -4.1699365774E+00 1.360E-05 0.136 +11 -4.1699333427E+00 1.247E-03 0.093 +12 -4.1699352634E+00 1.107E-03 0.146 +13 -4.1699360692E+00 4.272E-04 0.091 +14 -4.1699363486E+00 3.643E-04 0.126 +15 -4.1699364797E+00 1.872E-04 0.133 +16 -4.1699365367E+00 1.031E-04 0.132 +17 -4.1699365582E+00 8.985E-05 0.130 +18 -4.1699365647E+00 3.471E-05 0.125 +19 -4.1699365750E+00 1.228E-05 0.125 +20 -4.1699365774E+00 1.360E-05 0.132 21 -4.1699365706E+00 6.412E-06 0.135 -22 -4.1699365697E+00 3.225E-06 0.136 -23 -4.1699365734E+00 1.905E-06 0.131 -24 -4.1699365780E+00 1.394E-06 0.135 -25 -4.1699365785E+00 1.027E-06 0.131 -26 -4.1699365756E+00 8.658E-07 0.134 +22 -4.1699365697E+00 3.225E-06 0.130 +23 -4.1699365734E+00 1.905E-06 0.129 +24 -4.1699365780E+00 1.394E-06 0.128 +25 -4.1699365785E+00 1.027E-06 0.129 +26 -4.1699365756E+00 8.658E-07 0.129 Total number of SCF: 26 ==================================================================== Energy and force calculation @@ -150,26 +151,26 @@ Fermi level : 1.8598741432E-01 (Ha) DFT-D3 correction : -4.0059902164E-02 (Ha) RMS force : 3.2061343408E-03 (Ha/Bohr) Maximum force : 2.5649074726E-02 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.1815141235E+01 (GPa) Maximum stress : 1.1960083396E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 4.844 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 7.481 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1699548492E+00 2.881E-03 0.163 -2 -4.1699531479E+00 1.402E-03 0.151 -3 -4.1699525091E+00 4.919E-04 0.149 -4 -4.1699524626E+00 2.063E-04 0.144 -5 -4.1699524626E+00 1.126E-04 0.142 -6 -4.1699524642E+00 3.189E-05 0.140 -7 -4.1699524637E+00 1.711E-05 0.138 -8 -4.1699524618E+00 8.354E-06 0.139 -9 -4.1699524600E+00 3.034E-06 0.130 -10 -4.1699524681E+00 1.732E-06 0.129 -11 -4.1699524667E+00 8.890E-07 0.161 +1 -4.1699548492E+00 2.881E-03 0.160 +2 -4.1699531479E+00 1.402E-03 0.147 +3 -4.1699525091E+00 4.919E-04 0.094 +4 -4.1699524626E+00 2.063E-04 0.137 +5 -4.1699524626E+00 1.126E-04 0.134 +6 -4.1699524642E+00 3.189E-05 0.133 +7 -4.1699524637E+00 1.711E-05 0.133 +8 -4.1699524618E+00 8.354E-06 0.128 +9 -4.1699524600E+00 3.034E-06 0.164 +10 -4.1699524681E+00 1.732E-06 0.128 +11 -4.1699524667E+00 8.890E-07 0.125 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -184,31 +185,31 @@ Fermi level : 1.8603459954E-01 (Ha) DFT-D3 correction : -4.0059617401E-02 (Ha) RMS force : 3.1330623009E-03 (Ha/Bohr) Maximum force : 2.5064498407E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.038 (sec) Pressure : 1.1825598447E+01 (GPa) Maximum stress : 1.1967320705E+01 (GPa) Time for stress calculation : 0.055 (sec) -Relax step time : 2.164 (sec) +Relax step time : 2.750 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1711908832E+00 5.480E-02 0.174 -2 -4.1705380025E+00 2.964E-02 0.158 -3 -4.1702257280E+00 1.011E-02 0.155 -4 -4.1702071316E+00 4.598E-03 0.150 -5 -4.1702083919E+00 2.285E-03 0.151 -6 -4.1702096179E+00 6.206E-04 0.144 -7 -4.1702097423E+00 3.602E-04 0.162 -8 -4.1702098302E+00 1.552E-04 0.142 -9 -4.1702098382E+00 7.819E-05 0.140 -10 -4.1702098392E+00 3.511E-05 0.168 -11 -4.1702098383E+00 2.415E-05 0.133 -12 -4.1702098426E+00 1.068E-05 0.169 -13 -4.1702098438E+00 5.677E-06 0.137 -14 -4.1702098446E+00 2.798E-06 0.133 -15 -4.1702098454E+00 1.400E-06 0.134 -16 -4.1702098462E+00 7.029E-07 0.127 +1 -4.1711908832E+00 5.480E-02 0.167 +2 -4.1705380025E+00 2.964E-02 0.151 +3 -4.1702257280E+00 1.011E-02 0.152 +4 -4.1702071316E+00 4.598E-03 0.143 +5 -4.1702083919E+00 2.285E-03 0.166 +6 -4.1702096179E+00 6.206E-04 0.143 +7 -4.1702097423E+00 3.602E-04 0.140 +8 -4.1702098302E+00 1.552E-04 0.140 +9 -4.1702098382E+00 7.819E-05 0.134 +10 -4.1702098392E+00 3.511E-05 0.212 +11 -4.1702098383E+00 2.415E-05 0.151 +12 -4.1702098426E+00 1.068E-05 0.129 +13 -4.1702098438E+00 5.677E-06 0.131 +14 -4.1702098446E+00 2.798E-06 0.127 +15 -4.1702098454E+00 1.400E-06 0.127 +16 -4.1702098462E+00 7.029E-07 0.122 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -223,160 +224,160 @@ Fermi level : 1.8686927834E-01 (Ha) DFT-D3 correction : -4.0054927118E-02 (Ha) RMS force : 1.7211776610E-03 (Ha/Bohr) Maximum force : 1.3769421288E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 1.2034918591E+01 (GPa) Maximum stress : 1.2110331855E+01 (GPa) -Time for stress calculation : 0.080 (sec) -Relax step time : 2.992 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 2.938 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1695031562E+00 1.116E-01 0.164 -2 -4.1694924968E+00 7.860E-02 0.154 -3 -4.1702440430E+00 1.415E-02 0.152 -4 -4.1703054667E+00 7.672E-03 0.146 -5 -4.1703198329E+00 3.804E-03 0.149 -6 -4.1703429137E+00 1.605E-03 0.146 -7 -4.1703435955E+00 8.336E-04 0.145 -8 -4.1703443225E+00 2.396E-04 0.142 -9 -4.1703443478E+00 1.284E-04 0.138 -10 -4.1703443641E+00 4.698E-05 0.144 -11 -4.1703443676E+00 2.817E-05 0.134 -12 -4.1703443709E+00 9.775E-06 0.132 -13 -4.1703443650E+00 6.704E-06 0.128 -14 -4.1703443653E+00 3.351E-06 0.125 -15 -4.1703443648E+00 1.301E-06 0.117 -16 -4.1703443647E+00 1.021E-06 0.116 -17 -4.1703443678E+00 8.964E-07 0.122 +1 -4.1695031533E+00 1.116E-01 0.181 +2 -4.1694924969E+00 7.860E-02 0.154 +3 -4.1702440431E+00 1.415E-02 0.148 +4 -4.1703054667E+00 7.672E-03 0.144 +5 -4.1703198329E+00 3.804E-03 0.140 +6 -4.1703429137E+00 1.605E-03 0.139 +7 -4.1703435955E+00 8.336E-04 0.140 +8 -4.1703443225E+00 2.396E-04 0.132 +9 -4.1703443478E+00 1.284E-04 0.133 +10 -4.1703443641E+00 4.698E-05 0.132 +11 -4.1703443676E+00 2.817E-05 0.129 +12 -4.1703443709E+00 9.775E-06 0.126 +13 -4.1703443650E+00 6.704E-06 0.129 +14 -4.1703443653E+00 3.351E-06 0.123 +15 -4.1703443648E+00 1.301E-06 0.116 +16 -4.1703443647E+00 1.021E-06 0.115 +17 -4.1703443678E+00 8.964E-07 0.116 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1753508748E+00 (Ha/atom) Total free energy : -3.3402806999E+01 (Ha) -Band structure energy : -8.3642774981E-03 (Ha) +Band structure energy : -8.3642775097E-03 (Ha) Exchange correlation energy : -1.2456435797E+01 (Ha) Self and correction energy : -5.7507934646E+01 (Ha) -Entropy*kb*T : -4.6578745675E-03 (Ha) Fermi level : 1.8737253531E-01 (Ha) DFT-D3 correction : -4.0052055834E-02 (Ha) -RMS force : 4.8113484939E-04 (Ha/Bohr) -Maximum force : 3.8490787951E-03 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +RMS force : 4.8113484903E-04 (Ha/Bohr) +Maximum force : 3.8490787922E-03 (Ha/Bohr) +Time for force calculation : 0.040 (sec) Pressure : 1.2209194345E+01 (GPa) -Maximum stress : 1.2217573157E+01 (GPa) +Maximum stress : 1.2217573158E+01 (GPa) Time for stress calculation : 0.055 (sec) -Relax step time : 2.943 (sec) +Relax step time : 2.903 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703463035E+00 3.336E-03 0.176 -2 -4.1703529705E+00 2.244E-03 0.146 -3 -4.1703562588E+00 9.319E-04 0.143 -4 -4.1703568288E+00 3.854E-04 0.140 -5 -4.1703568751E+00 1.565E-04 0.139 -6 -4.1703568937E+00 8.746E-05 0.143 -7 -4.1703569016E+00 3.131E-05 0.133 -8 -4.1703569014E+00 1.473E-05 0.138 -9 -4.1703569004E+00 7.879E-06 0.133 -10 -4.1703569054E+00 3.430E-06 0.128 -11 -4.1703569046E+00 2.122E-06 0.128 -12 -4.1703569076E+00 2.464E-06 0.124 -13 -4.1703569064E+00 4.543E-06 0.134 -14 -4.1703569061E+00 1.444E-06 0.121 -15 -4.1703569135E+00 5.894E-07 0.121 +1 -4.1703463035E+00 3.336E-03 0.152 +2 -4.1703529705E+00 2.244E-03 0.141 +3 -4.1703562588E+00 9.319E-04 0.139 +4 -4.1703568288E+00 3.854E-04 0.133 +5 -4.1703568751E+00 1.565E-04 0.132 +6 -4.1703568937E+00 8.746E-05 0.134 +7 -4.1703569016E+00 3.131E-05 0.127 +8 -4.1703569014E+00 1.473E-05 0.126 +9 -4.1703569004E+00 7.879E-06 0.124 +10 -4.1703569054E+00 3.430E-06 0.125 +11 -4.1703569046E+00 2.122E-06 0.116 +12 -4.1703569076E+00 2.464E-06 0.139 +13 -4.1703569064E+00 4.543E-06 0.125 +14 -4.1703569061E+00 1.444E-06 0.117 +15 -4.1703569135E+00 5.894E-07 0.117 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1753633776E+00 (Ha/atom) Total free energy : -3.3402907020E+01 (Ha) -Band structure energy : -6.3306762029E-03 (Ha) +Band structure energy : -6.3306762031E-03 (Ha) Exchange correlation energy : -1.2457469524E+01 (Ha) Self and correction energy : -5.7507934630E+01 (Ha) --Entropy*kb*T : -4.5171092488E-03 (Ha) +-Entropy*kb*T : -4.5171092489E-03 (Ha) Fermi level : 1.8742354067E-01 (Ha) DFT-D3 correction : -4.0051712745E-02 (Ha) -RMS force : 2.3279662514E-04 (Ha/Bohr) -Maximum force : 1.8623730011E-03 (Ha/Bohr) -Time for force calculation : 0.043 (sec) +RMS force : 2.3279662534E-04 (Ha/Bohr) +Maximum force : 1.8623730027E-03 (Ha/Bohr) +Time for force calculation : 0.037 (sec) Pressure : 1.2232518325E+01 (GPa) Maximum stress : 1.2234419767E+01 (GPa) -Time for stress calculation : 0.080 (sec) -Relax step time : 2.656 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 2.542 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703568805E+00 7.982E-04 0.155 -2 -4.1703586759E+00 5.182E-04 0.138 -3 -4.1703592921E+00 3.119E-04 0.139 -4 -4.1703595894E+00 1.065E-04 0.140 -5 -4.1703596067E+00 5.631E-05 0.130 -6 -4.1703596074E+00 2.977E-05 0.163 -7 -4.1703596089E+00 8.020E-06 0.292 -8 -4.1703596152E+00 5.279E-06 0.128 -9 -4.1703596179E+00 3.303E-06 0.129 -10 -4.1703596173E+00 1.146E-06 0.129 -11 -4.1703596148E+00 8.979E-07 0.131 +1 -4.1703568805E+00 7.982E-04 0.141 +2 -4.1703586759E+00 5.182E-04 0.130 +3 -4.1703592921E+00 3.119E-04 0.133 +4 -4.1703595894E+00 1.065E-04 0.131 +5 -4.1703596067E+00 5.631E-05 0.129 +6 -4.1703596074E+00 2.977E-05 0.128 +7 -4.1703596089E+00 8.020E-06 0.126 +8 -4.1703596152E+00 5.279E-06 0.216 +9 -4.1703596179E+00 3.303E-06 0.148 +10 -4.1703596173E+00 1.146E-06 0.120 +11 -4.1703596148E+00 8.979E-07 0.120 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1753660703E+00 (Ha/atom) Total free energy : -3.3402928562E+01 (Ha) -Band structure energy : -5.9084335597E-03 (Ha) +Band structure energy : -5.9084335594E-03 (Ha) Exchange correlation energy : -1.2457683365E+01 (Ha) Self and correction energy : -5.7507934627E+01 (Ha) -Entropy*kb*T : -4.4875450053E-03 (Ha) Fermi level : 1.8743388217E-01 (Ha) DFT-D3 correction : -4.0051643792E-02 (Ha) -RMS force : 9.3888928464E-05 (Ha/Bohr) -Maximum force : 7.5111142771E-04 (Ha/Bohr) -Time for force calculation : 0.040 (sec) +RMS force : 9.3888928415E-05 (Ha/Bohr) +Maximum force : 7.5111142732E-04 (Ha/Bohr) +Time for force calculation : 0.043 (sec) Pressure : 1.2237339338E+01 (GPa) Maximum stress : 1.2237885118E+01 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 2.253 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 2.120 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703594739E+00 2.434E-04 0.149 -2 -4.1703597902E+00 1.604E-04 0.149 -3 -4.1703599402E+00 9.595E-05 0.139 -4 -4.1703600181E+00 2.910E-05 0.136 -5 -4.1703600227E+00 1.511E-05 0.132 -6 -4.1703600235E+00 7.958E-06 0.133 -7 -4.1703600249E+00 2.570E-06 0.137 -8 -4.1703600296E+00 1.669E-06 0.121 -9 -4.1703600283E+00 1.173E-06 0.130 -10 -4.1703600271E+00 3.288E-07 0.119 +1 -4.1703594739E+00 2.434E-04 0.159 +2 -4.1703597902E+00 1.604E-04 0.127 +3 -4.1703599402E+00 9.595E-05 0.128 +4 -4.1703600181E+00 2.910E-05 0.127 +5 -4.1703600227E+00 1.511E-05 0.127 +6 -4.1703600235E+00 7.958E-06 0.128 +7 -4.1703600249E+00 2.570E-06 0.122 +8 -4.1703600296E+00 1.669E-06 0.119 +9 -4.1703600283E+00 1.173E-06 0.118 +10 -4.1703600271E+00 3.288E-07 0.116 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1753664821E+00 (Ha/atom) Total free energy : -3.3402931857E+01 (Ha) -Band structure energy : -5.8452415949E-03 (Ha) +Band structure energy : -5.8452415943E-03 (Ha) Exchange correlation energy : -1.2457715250E+01 (Ha) Self and correction energy : -5.7507934636E+01 (Ha) -Entropy*kb*T : -4.4831127259E-03 (Ha) Fermi level : 1.8743542915E-01 (Ha) DFT-D3 correction : -4.0051639805E-02 (Ha) -RMS force : 3.6219307632E-05 (Ha/Bohr) -Maximum force : 2.8975446105E-04 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +RMS force : 3.6219307653E-05 (Ha/Bohr) +Maximum force : 2.8975446122E-04 (Ha/Bohr) +Time for force calculation : 0.063 (sec) Pressure : 1.2238064496E+01 (GPa) Maximum stress : 1.2238105265E+01 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 1.917 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 1.880 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 19.985 sec +Total walltime : 22.766 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt index 4aa50251..bf08e9fb 100644 --- a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt +++ b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.339937337378632E+01 +:E(Ha): -3.339937337378609E+01 :R(Bohr): 0.100000000000000 0.210000000000000 0.170000000000000 2.550000000000000 2.550000000000000 2.550000000000000 @@ -10,7 +10,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014817195299532 -0.015181974537879 -0.014325163698282 + -0.014817195300291 -0.015181974537088 -0.014325163698361 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -29,9 +29,9 @@ -2.1630723886E+00 -1.1971794646E+01 -1.7413027023E+00 -2.4959281343E+00 -1.7413027023E+00 -1.1843870277E+01 :RELAXSTEP: 2 -:E(Ha): -3.339949974941265E+01 +:E(Ha): -3.339949974941251E+01 :R(Bohr): - 0.097105777929477 0.207034526110145 0.167201885775189 + 0.097105777929331 0.207034526110301 0.167201885775176 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -40,7 +40,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014403873696135 -0.014905857013546 -0.014000510756648 + -0.014403873695019 -0.014905857012849 -0.014000510755883 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -55,13 +55,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1679848167E+01 -2.1129099372E+00 -2.4459704517E+00 + -1.1679848167E+01 -2.1129099372E+00 -2.4459704516E+00 -2.1129099372E+00 -1.1978985934E+01 -1.6872204043E+00 - -2.4459704517E+00 -1.6872204043E+00 -1.1853951259E+01 + -2.4459704516E+00 -1.6872204043E+00 -1.1853951259E+01 :RELAXSTEP: 3 -:E(Ha): -3.340156968809821E+01 +:E(Ha): -3.340156968809434E+01 :R(Bohr): - 0.035518754354200 0.143301159193072 0.107339531784472 + 0.035518754517419 0.143301159360329 0.107339531941882 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -70,7 +70,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.006202635079722 -0.009507611636558 -0.007724591826831 + -0.006202635101697 -0.009507611652823 -0.007724591844823 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1962716410E+01 -1.1566651553E+00 -1.4879484327E+00 - -1.1566651553E+00 -1.2120684957E+01 -6.4656073235E-01 - -1.4879484327E+00 -6.4656073235E-01 -1.2050554991E+01 + -1.1962716409E+01 -1.1566651576E+00 -1.4879484350E+00 + -1.1566651576E+00 -1.2120684957E+01 -6.4656073482E-01 + -1.4879484350E+00 -6.4656073482E-01 -1.2050554990E+01 :RELAXSTEP: 4 -:E(Ha): -3.340260062471351E+01 +:E(Ha): -3.340260062471391E+01 :R(Bohr): - 10.176599057734192 0.050826586721127 0.032776545088305 + 10.176599057713897 0.050826586662863 0.032776545045903 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001132545968556 -0.003197443450172 -0.001881861690309 + 0.001132545971325 -0.003197443446262 -0.001881861687479 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2212561076E+01 -2.9150631488E-01 -4.7171099308E-01 - -2.9150631488E-01 -1.2227571463E+01 1.9343369221E-01 - -4.7171099308E-01 1.9343369221E-01 -1.2216489421E+01 + -1.2212561077E+01 -2.9150631450E-01 -4.7171099256E-01 + -2.9150631450E-01 -1.2227571463E+01 1.9343369238E-01 + -4.7171099256E-01 1.9343369238E-01 -1.2216489421E+01 :RELAXSTEP: 5 -:E(Ha): -3.340270174426500E+01 +:E(Ha): -3.340270174426490E+01 :R(Bohr): - 10.176734968837602 0.014613736696605 0.008514267961785 + 10.176734968837419 0.014613736728126 0.008514267981829 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001547363246505 -0.000940910228638 -0.000490632515633 + 0.001547363246310 -0.000940910230886 -0.000490632516825 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2244494952E+01 -7.4978382843E-02 -1.3557173253E-01 - -7.4978382843E-02 -1.2242108998E+01 2.1922700636E-01 - -1.3557173253E-01 2.1922700636E-01 -1.2241079663E+01 + -1.2244494952E+01 -7.4978383023E-02 -1.3557173282E-01 + -7.4978383023E-02 -1.2242108998E+01 2.1922700635E-01 + -1.3557173282E-01 2.1922700635E-01 -1.2241079663E+01 :RELAXSTEP: 6 -:E(Ha): -3.340272283411315E+01 +:E(Ha): -3.340272283411316E+01 :R(Bohr): - 10.189142967549447 10.198419292058167 10.197882693313472 + 10.189142967559546 10.198419292046415 10.197882693305729 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,7 +160,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000738583177417 0.000101981445659 0.000139893081708 + 0.000738583176878 0.000101981446302 0.000139893082268 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2247963751E+01 1.9830283026E-02 1.4627288314E-02 - 1.9830283026E-02 -1.2247120431E+01 1.0319696535E-01 - 1.4627288314E-02 1.0319696535E-01 -1.2247134612E+01 + -1.2247963751E+01 1.9830283101E-02 1.4627288426E-02 + 1.9830283101E-02 -1.2247120431E+01 1.0319696525E-01 + 1.4627288426E-02 1.0319696525E-01 -1.2247134612E+01 :RELAXSTEP: 7 -:E(Ha): -3.340272599654895E+01 +:E(Ha): -3.340272599654893E+01 :R(Bohr): - 10.196510156577974 10.198150440062550 10.198220977219929 + 10.196510156573874 10.198150440060600 10.198220977219711 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,7 +190,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000235981553664 0.000124050008621 0.000119366133160 + 0.000235981554084 0.000124050008844 0.000119366133094 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2248186307E+01 1.6795958397E-02 1.7463652723E-02 - 1.6795958397E-02 -1.2248126111E+01 3.3114104535E-02 - 1.7463652723E-02 3.3114104535E-02 -1.2248121941E+01 + -1.2248186307E+01 1.6795958396E-02 1.7463652746E-02 + 1.6795958396E-02 -1.2248126111E+01 3.3114104570E-02 + 1.7463652746E-02 3.3114104570E-02 -1.2248121941E+01 diff --git a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout index b7145ddf..852e17d7 100644 --- a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout +++ b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:49 2023 * +* Start time: Mon Jun 24 19:43:26 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -106,31 +106,32 @@ Pseudocharge radii of atom type 1 : 8.16 8.16 8.16 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 41.72 MB Estimated memory per processor : 890.07 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1644257763E+00 2.192E-01 0.062 -2 -4.1696228626E+00 1.732E-01 0.019 -3 -4.1685960745E+00 7.920E-02 0.036 +1 -4.1644257763E+00 2.192E-01 0.086 +2 -4.1696228626E+00 1.732E-01 0.020 +3 -4.1685960745E+00 7.920E-02 0.024 4 -4.1690356931E+00 3.882E-02 0.018 -5 -4.1695202553E+00 2.578E-02 0.019 -6 -4.1697782568E+00 1.214E-02 0.019 -7 -4.1698559557E+00 1.211E-02 0.022 -8 -4.1698927451E+00 7.600E-03 0.019 -9 -4.1699095670E+00 1.625E-03 0.018 -10 -4.1699124895E+00 1.102E-03 0.018 +5 -4.1695202553E+00 2.578E-02 0.018 +6 -4.1697782568E+00 1.214E-02 0.017 +7 -4.1698559557E+00 1.211E-02 0.017 +8 -4.1698927451E+00 7.600E-03 0.018 +9 -4.1699095670E+00 1.625E-03 0.016 +10 -4.1699124895E+00 1.102E-03 0.017 11 -4.1699137210E+00 4.710E-04 0.017 -12 -4.1699140382E+00 2.065E-04 0.018 +12 -4.1699140382E+00 2.065E-04 0.016 13 -4.1699141360E+00 1.603E-04 0.017 -14 -4.1699141679E+00 1.062E-04 0.017 +14 -4.1699141679E+00 1.062E-04 0.016 15 -4.1699141780E+00 7.532E-05 0.017 -16 -4.1699141817E+00 1.700E-05 0.017 -17 -4.1699141834E+00 1.895E-05 0.017 +16 -4.1699141817E+00 1.700E-05 0.016 +17 -4.1699141834E+00 1.895E-05 0.016 18 -4.1699141818E+00 5.473E-06 0.016 -19 -4.1699141833E+00 4.154E-06 0.017 +19 -4.1699141833E+00 4.154E-06 0.016 20 -4.1699141824E+00 2.757E-06 0.015 -21 -4.1699141819E+00 1.220E-06 0.016 +21 -4.1699141819E+00 1.220E-06 0.015 22 -4.1699141840E+00 7.311E-07 0.015 Total number of SCF: 22 ==================================================================== @@ -146,26 +147,26 @@ Fermi level : 1.8600015435E-01 (Ha) DFT-D3 correction : -4.0059902164E-02 (Ha) RMS force : 3.1997361766E-03 (Ha/Bohr) Maximum force : 2.5597889413E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.027 (sec) Pressure : 1.1827142330E+01 (GPa) Maximum stress : 1.1971794646E+01 (GPa) -Time for stress calculation : 0.049 (sec) -Relax step time : 0.999 (sec) +Time for stress calculation : 0.045 (sec) +Relax step time : 1.007 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1699324509E+00 2.909E-03 0.021 +1 -4.1699324509E+00 2.909E-03 0.026 2 -4.1699306909E+00 1.399E-03 0.018 -3 -4.1699300587E+00 4.844E-04 0.019 -4 -4.1699300145E+00 2.085E-04 0.017 -5 -4.1699300134E+00 1.133E-04 0.017 -6 -4.1699300142E+00 3.053E-05 0.018 +3 -4.1699300587E+00 4.844E-04 0.017 +4 -4.1699300145E+00 2.085E-04 0.016 +5 -4.1699300134E+00 1.133E-04 0.016 +6 -4.1699300142E+00 3.053E-05 0.016 7 -4.1699300137E+00 1.863E-05 0.016 -8 -4.1699300117E+00 8.285E-06 0.017 -9 -4.1699300129E+00 2.615E-06 0.016 -10 -4.1699300155E+00 1.687E-06 0.016 -11 -4.1699300165E+00 7.402E-07 0.016 +8 -4.1699300117E+00 8.285E-06 0.016 +9 -4.1699300129E+00 2.615E-06 0.015 +10 -4.1699300155E+00 1.687E-06 0.015 +11 -4.1699300165E+00 7.402E-07 0.015 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -178,31 +179,31 @@ Self and correction energy : -5.7507779732E+01 (Ha) -Entropy*kb*T : -7.0274049073E-03 (Ha) Fermi level : 1.8604750532E-01 (Ha) DFT-D3 correction : -4.0059617495E-02 (Ha) -RMS force : 3.1266756813E-03 (Ha/Bohr) -Maximum force : 2.5013405450E-02 (Ha/Bohr) -Time for force calculation : 0.031 (sec) +RMS force : 3.1266756811E-03 (Ha/Bohr) +Maximum force : 2.5013405449E-02 (Ha/Bohr) +Time for force calculation : 0.029 (sec) Pressure : 1.1837595120E+01 (GPa) Maximum stress : 1.1978985934E+01 (GPa) Time for stress calculation : 0.045 (sec) -Relax step time : 0.709 (sec) +Relax step time : 0.720 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1711918322E+00 5.533E-02 0.022 -2 -4.1705138701E+00 2.957E-02 0.019 -3 -4.1702054622E+00 9.956E-03 0.018 -4 -4.1701868688E+00 4.395E-03 0.018 -5 -4.1701879492E+00 2.245E-03 0.018 +2 -4.1705138701E+00 2.957E-02 0.018 +3 -4.1702054622E+00 9.956E-03 0.017 +4 -4.1701868688E+00 4.395E-03 0.017 +5 -4.1701879492E+00 2.245E-03 0.017 6 -4.1701891398E+00 5.368E-04 0.017 -7 -4.1701892713E+00 3.328E-04 0.019 -8 -4.1701893306E+00 1.304E-04 0.017 +7 -4.1701892713E+00 3.328E-04 0.016 +8 -4.1701893306E+00 1.304E-04 0.016 9 -4.1701893428E+00 6.533E-05 0.016 -10 -4.1701893375E+00 3.171E-05 0.017 -11 -4.1701893389E+00 1.701E-05 0.018 +10 -4.1701893375E+00 3.171E-05 0.016 +11 -4.1701893389E+00 1.701E-05 0.015 12 -4.1701893419E+00 8.795E-06 0.016 -13 -4.1701893427E+00 3.498E-06 0.016 -14 -4.1701893439E+00 2.210E-06 0.016 +13 -4.1701893427E+00 3.498E-06 0.015 +14 -4.1701893439E+00 2.210E-06 0.015 15 -4.1701893441E+00 8.220E-07 0.014 Total number of SCF: 15 ==================================================================== @@ -210,139 +211,139 @@ Total number of SCF: 15 ==================================================================== Free energy per atom : -4.1751962110E+00 (Ha/atom) Total free energy : -3.3401569688E+01 (Ha) -Band structure energy : -2.5082462039E-02 (Ha) +Band structure energy : -2.5082462090E-02 (Ha) Exchange correlation energy : -1.2448097082E+01 (Ha) Self and correction energy : -5.7507779014E+01 (Ha) --Entropy*kb*T : -5.7602240588E-03 (Ha) +-Entropy*kb*T : -5.7602240618E-03 (Ha) Fermi level : 1.8688006020E-01 (Ha) DFT-D3 correction : -4.0054935306E-02 (Ha) -RMS force : 1.7163582443E-03 (Ha/Bohr) -Maximum force : 1.3730865954E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +RMS force : 1.7163582482E-03 (Ha/Bohr) +Maximum force : 1.3730865986E-02 (Ha/Bohr) +Time for force calculation : 0.027 (sec) Pressure : 1.2044652119E+01 (GPa) Maximum stress : 1.2120684957E+01 (GPa) -Time for stress calculation : 0.046 (sec) -Relax step time : 0.789 (sec) +Time for stress calculation : 0.045 (sec) +Relax step time : 0.785 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1694738658E+00 1.101E-01 0.021 -2 -4.1697100457E+00 7.795E-02 0.018 +1 -4.1694738625E+00 1.101E-01 0.021 +2 -4.1697100458E+00 7.795E-02 0.018 3 -4.1702430544E+00 1.398E-02 0.018 -4 -4.1702857746E+00 7.348E-03 0.018 -5 -4.1703040847E+00 3.391E-03 0.018 -6 -4.1703174481E+00 1.518E-03 0.018 -7 -4.1703180480E+00 7.492E-04 0.017 -8 -4.1703185452E+00 2.085E-04 0.017 -9 -4.1703185596E+00 1.034E-04 0.017 +4 -4.1702857746E+00 7.348E-03 0.016 +5 -4.1703040847E+00 3.391E-03 0.017 +6 -4.1703174481E+00 1.518E-03 0.016 +7 -4.1703180480E+00 7.492E-04 0.016 +8 -4.1703185452E+00 2.085E-04 0.016 +9 -4.1703185596E+00 1.034E-04 0.016 10 -4.1703185696E+00 4.228E-05 0.016 -11 -4.1703185762E+00 1.856E-05 0.016 -12 -4.1703185780E+00 8.426E-06 0.017 +11 -4.1703185762E+00 1.856E-05 0.015 +12 -4.1703185780E+00 8.426E-06 0.015 13 -4.1703185780E+00 3.398E-06 0.015 -14 -4.1703185750E+00 1.672E-06 0.015 -15 -4.1703185735E+00 1.105E-06 0.015 -16 -4.1703185698E+00 5.861E-07 0.014 +14 -4.1703185750E+00 1.672E-06 0.014 +15 -4.1703185735E+00 1.105E-06 0.014 +16 -4.1703185698E+00 5.861E-07 0.013 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1753250781E+00 (Ha/atom) Total free energy : -3.3402600625E+01 (Ha) -Band structure energy : -8.2574551933E-03 (Ha) +Band structure energy : -8.2574551929E-03 (Ha) Exchange correlation energy : -1.2456381763E+01 (Ha) Self and correction energy : -5.7507771997E+01 (Ha) --Entropy*kb*T : -4.6881661356E-03 (Ha) +-Entropy*kb*T : -4.6881661353E-03 (Ha) Fermi level : 1.8738512160E-01 (Ha) DFT-D3 correction : -4.0052066130E-02 (Ha) -RMS force : 4.8489219822E-04 (Ha/Bohr) -Maximum force : 3.8791375858E-03 (Ha/Bohr) -Time for force calculation : 0.031 (sec) +RMS force : 4.8489219775E-04 (Ha/Bohr) +Maximum force : 3.8791375820E-03 (Ha/Bohr) +Time for force calculation : 0.027 (sec) Pressure : 1.2218873987E+01 (GPa) Maximum stress : 1.2227571463E+01 (GPa) Time for stress calculation : 0.046 (sec) -Relax step time : 0.792 (sec) +Relax step time : 0.798 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1703282990E+00 3.349E-03 0.020 -2 -4.1703303750E+00 2.287E-03 0.017 +2 -4.1703303750E+00 2.287E-03 0.016 3 -4.1703310254E+00 8.691E-04 0.017 -4 -4.1703311891E+00 3.838E-04 0.018 -5 -4.1703312366E+00 1.434E-04 0.016 -6 -4.1703312500E+00 6.866E-05 0.016 -7 -4.1703312489E+00 3.032E-05 0.017 +4 -4.1703311891E+00 3.838E-04 0.017 +5 -4.1703312366E+00 1.434E-04 0.015 +6 -4.1703312500E+00 6.866E-05 0.015 +7 -4.1703312489E+00 3.032E-05 0.015 8 -4.1703312532E+00 8.237E-06 0.015 -9 -4.1703312516E+00 5.275E-06 0.015 -10 -4.1703312549E+00 2.309E-06 0.045 -11 -4.1703312581E+00 1.088E-06 0.016 -12 -4.1703312538E+00 2.773E-07 0.014 +9 -4.1703312516E+00 5.275E-06 0.014 +10 -4.1703312549E+00 2.309E-06 0.013 +11 -4.1703312581E+00 1.088E-06 0.014 +12 -4.1703312538E+00 2.773E-07 0.013 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1753377180E+00 (Ha/atom) Total free energy : -3.3402701744E+01 (Ha) -Band structure energy : -6.1711045845E-03 (Ha) +Band structure energy : -6.1711045856E-03 (Ha) Exchange correlation energy : -1.2457441417E+01 (Ha) Self and correction energy : -5.7507769980E+01 (Ha) --Entropy*kb*T : -4.5434125241E-03 (Ha) +-Entropy*kb*T : -4.5434125242E-03 (Ha) Fermi level : 1.8743774364E-01 (Ha) DFT-D3 correction : -4.0051714059E-02 (Ha) -RMS force : 2.3453295812E-04 (Ha/Bohr) -Maximum force : 1.8762636649E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +RMS force : 2.3453295828E-04 (Ha/Bohr) +Maximum force : 1.8762636662E-03 (Ha/Bohr) +Time for force calculation : 0.027 (sec) Pressure : 1.2242561204E+01 (GPa) Maximum stress : 1.2244494952E+01 (GPa) -Time for stress calculation : 0.046 (sec) -Relax step time : 0.750 (sec) +Time for stress calculation : 0.045 (sec) +Relax step time : 0.726 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703330429E+00 7.892E-04 0.021 -2 -4.1703336788E+00 5.245E-04 0.016 -3 -4.1703338294E+00 2.925E-04 0.017 +1 -4.1703330429E+00 7.892E-04 0.020 +2 -4.1703336788E+00 5.245E-04 0.015 +3 -4.1703338294E+00 2.925E-04 0.016 4 -4.1703338907E+00 9.275E-05 0.016 -5 -4.1703338947E+00 4.647E-05 0.016 -6 -4.1703338937E+00 2.845E-05 0.016 +5 -4.1703338947E+00 4.647E-05 0.014 +6 -4.1703338937E+00 2.845E-05 0.014 7 -4.1703338933E+00 7.483E-06 0.015 8 -4.1703338952E+00 4.206E-06 0.014 -9 -4.1703338990E+00 1.791E-06 0.015 +9 -4.1703338990E+00 1.791E-06 0.014 10 -4.1703338984E+00 1.009E-06 0.014 -11 -4.1703338988E+00 5.017E-07 0.014 +11 -4.1703338988E+00 5.017E-07 0.013 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1753403543E+00 (Ha/atom) Total free energy : -3.3402722834E+01 (Ha) -Band structure energy : -5.7405336897E-03 (Ha) +Band structure energy : -5.7405336896E-03 (Ha) Exchange correlation energy : -1.2457658864E+01 (Ha) Self and correction energy : -5.7507769547E+01 (Ha) -Entropy*kb*T : -4.5133156421E-03 (Ha) Fermi level : 1.8744834466E-01 (Ha) DFT-D3 correction : -4.0051644053E-02 (Ha) -RMS force : 9.4825118601E-05 (Ha/Bohr) -Maximum force : 7.5860094881E-04 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +RMS force : 9.4825118559E-05 (Ha/Bohr) +Maximum force : 7.5860094847E-04 (Ha/Bohr) +Time for force calculation : 0.028 (sec) Pressure : 1.2247406264E+01 (GPa) Maximum stress : 1.2247963751E+01 (GPa) -Time for stress calculation : 0.046 (sec) -Relax step time : 0.713 (sec) +Time for stress calculation : 0.045 (sec) +Relax step time : 0.700 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1703341726E+00 2.253E-04 0.018 -2 -4.1703342531E+00 1.542E-04 0.016 -3 -4.1703342811E+00 8.602E-05 0.016 -4 -4.1703342916E+00 2.353E-05 0.016 -5 -4.1703342912E+00 1.251E-05 0.015 -6 -4.1703342916E+00 7.855E-06 0.016 -7 -4.1703342912E+00 2.447E-06 0.015 -8 -4.1703342951E+00 1.313E-06 0.015 +2 -4.1703342531E+00 1.542E-04 0.014 +3 -4.1703342811E+00 8.602E-05 0.015 +4 -4.1703342916E+00 2.353E-05 0.015 +5 -4.1703342912E+00 1.251E-05 0.014 +6 -4.1703342916E+00 7.855E-06 0.015 +7 -4.1703342912E+00 2.447E-06 0.014 +8 -4.1703342951E+00 1.313E-06 0.014 9 -4.1703342946E+00 5.270E-07 0.014 Total number of SCF: 9 ==================================================================== @@ -350,23 +351,23 @@ Total number of SCF: 9 ==================================================================== Free energy per atom : -4.1753407496E+00 (Ha/atom) Total free energy : -3.3402725997E+01 (Ha) -Band structure energy : -5.6762852903E-03 (Ha) +Band structure energy : -5.6762852904E-03 (Ha) Exchange correlation energy : -1.2457691119E+01 (Ha) Self and correction energy : -5.7507769486E+01 (Ha) -Entropy*kb*T : -4.5088014250E-03 (Ha) Fermi level : 1.8744991905E-01 (Ha) DFT-D3 correction : -4.0051639847E-02 (Ha) -RMS force : 3.6512834228E-05 (Ha/Bohr) -Maximum force : 2.9210267382E-04 (Ha/Bohr) -Time for force calculation : 0.032 (sec) +RMS force : 3.6512834279E-05 (Ha/Bohr) +Maximum force : 2.9210267423E-04 (Ha/Bohr) +Time for force calculation : 0.033 (sec) Pressure : 1.2248144786E+01 (GPa) Maximum stress : 1.2248186307E+01 (GPa) -Time for stress calculation : 0.046 (sec) -Relax step time : 0.660 (sec) +Time for stress calculation : 0.045 (sec) +Relax step time : 0.669 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.564 sec +Total walltime : 5.452 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout b/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout index 8d440bd0..0a3539b2 100644 --- a/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout +++ b/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:48:15 2023 * +* Start time: Mon Jun 24 20:05:32 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -93,6 +93,7 @@ Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 1.65 GB Estimated memory per processor : 17.58 MB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -106,61 +107,61 @@ Mesh spacing : 0.090556 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9959411836E+00 2.097E-01 2.416 -2 -4.1112242983E+00 1.917E-01 0.828 -3 -4.1328613408E+00 1.885E-01 0.826 -4 -4.1360541433E+00 1.779E-01 0.838 -5 -4.1352957471E+00 1.415E-01 0.854 -6 -4.1361848711E+00 1.455E-01 0.846 -7 -4.1344666760E+00 6.344E-02 0.818 -8 -4.1343048365E+00 2.898E-02 0.822 -9 -4.1343271861E+00 2.295E-02 0.806 -10 -4.1343272115E+00 1.691E-02 0.812 -11 -4.1343390843E+00 1.635E-02 0.802 -12 -4.1343465746E+00 1.268E-02 0.792 -13 -4.1343636979E+00 1.117E-02 0.779 -14 -4.1344076862E+00 1.977E-02 0.796 -15 -4.1344721503E+00 3.127E-02 0.785 -16 -4.1345301268E+00 4.086E-02 0.782 -17 -4.1345786140E+00 4.767E-02 0.778 -18 -4.1345960215E+00 4.883E-02 0.819 -19 -4.1345770956E+00 4.281E-02 0.781 -20 -4.1345907052E+00 4.510E-02 0.742 -21 -4.1345969052E+00 4.599E-02 1.017 -22 -4.1345641167E+00 3.585E-02 0.791 -23 -4.1345558509E+00 3.198E-02 0.796 -24 -4.1345611133E+00 2.856E-02 0.778 -25 -4.1345627115E+00 2.813E-02 0.843 -26 -4.1345579739E+00 2.582E-02 0.799 -27 -4.1345598554E+00 2.553E-02 0.789 -28 -4.1345558914E+00 2.509E-02 0.803 -29 -4.1345123239E+00 1.821E-02 0.797 -30 -4.1345045421E+00 1.195E-02 0.796 -31 -4.1345018791E+00 6.508E-03 0.799 -32 -4.1345022951E+00 4.651E-03 0.854 -33 -4.1345020189E+00 3.086E-03 0.796 -34 -4.1345020001E+00 1.655E-03 0.776 -35 -4.1345021524E+00 1.910E-03 0.843 -36 -4.1345020171E+00 6.807E-04 0.763 -37 -4.1345020395E+00 6.700E-04 0.749 -38 -4.1345020491E+00 3.191E-04 0.870 -39 -4.1345020626E+00 3.084E-04 0.735 -40 -4.1345020646E+00 2.031E-04 0.744 -41 -4.1345020674E+00 1.698E-04 0.760 -42 -4.1345020708E+00 1.413E-04 0.736 -43 -4.1345020719E+00 1.030E-04 0.740 -44 -4.1345020723E+00 6.203E-05 0.726 -45 -4.1345020740E+00 5.527E-05 0.720 -46 -4.1345020716E+00 2.864E-05 0.844 -47 -4.1345020735E+00 2.240E-05 0.710 -48 -4.1345020714E+00 1.399E-05 0.702 -49 -4.1345020712E+00 1.036E-05 0.711 -50 -4.1345020714E+00 7.978E-06 0.686 -51 -4.1345020713E+00 4.456E-06 0.734 -52 -4.1345020704E+00 3.160E-06 0.669 -53 -4.1345020707E+00 1.670E-06 0.686 -54 -4.1345020717E+00 1.287E-06 0.725 -55 -4.1345020711E+00 9.079E-07 0.667 +1 -3.9959411836E+00 2.097E-01 2.987 +2 -4.1112242983E+00 1.917E-01 0.635 +3 -4.1328613408E+00 1.885E-01 0.915 +4 -4.1360541433E+00 1.779E-01 0.934 +5 -4.1352957471E+00 1.415E-01 0.963 +6 -4.1361848711E+00 1.455E-01 0.646 +7 -4.1344666760E+00 6.344E-02 0.914 +8 -4.1343048365E+00 2.898E-02 0.908 +9 -4.1343271861E+00 2.295E-02 0.605 +10 -4.1343272115E+00 1.691E-02 0.895 +11 -4.1343390843E+00 1.635E-02 0.897 +12 -4.1343465746E+00 1.268E-02 0.886 +13 -4.1343636979E+00 1.117E-02 0.565 +14 -4.1344076862E+00 1.977E-02 0.877 +15 -4.1344721503E+00 3.127E-02 0.910 +16 -4.1345301268E+00 4.086E-02 0.846 +17 -4.1345786140E+00 4.767E-02 0.867 +18 -4.1345960215E+00 4.883E-02 0.677 +19 -4.1345770956E+00 4.281E-02 0.866 +20 -4.1345907052E+00 4.510E-02 0.841 +21 -4.1345969052E+00 4.599E-02 0.853 +22 -4.1345641167E+00 3.585E-02 0.939 +23 -4.1345558509E+00 3.198E-02 0.611 +24 -4.1345611133E+00 2.856E-02 1.067 +25 -4.1345627115E+00 2.813E-02 0.604 +26 -4.1345579739E+00 2.582E-02 0.911 +27 -4.1345598554E+00 2.553E-02 0.597 +28 -4.1345558914E+00 2.509E-02 0.902 +29 -4.1345123239E+00 1.821E-02 1.038 +30 -4.1345045421E+00 1.195E-02 0.888 +31 -4.1345018791E+00 6.508E-03 0.880 +32 -4.1345022951E+00 4.651E-03 0.587 +33 -4.1345020189E+00 3.086E-03 0.868 +34 -4.1345020001E+00 1.655E-03 0.877 +35 -4.1345021524E+00 1.910E-03 0.602 +36 -4.1345020171E+00 6.807E-04 1.067 +37 -4.1345020395E+00 6.700E-04 0.614 +38 -4.1345020491E+00 3.191E-04 0.831 +39 -4.1345020626E+00 3.084E-04 0.834 +40 -4.1345020646E+00 2.031E-04 0.864 +41 -4.1345020674E+00 1.698E-04 5.579 +42 -4.1345020708E+00 1.413E-04 0.810 +43 -4.1345020719E+00 1.030E-04 0.820 +44 -4.1345020723E+00 6.203E-05 0.616 +45 -4.1345020740E+00 5.527E-05 0.547 +46 -4.1345020716E+00 2.864E-05 0.500 +47 -4.1345020735E+00 2.240E-05 0.905 +48 -4.1345020714E+00 1.399E-05 0.815 +49 -4.1345020712E+00 1.036E-05 0.786 +50 -4.1345020714E+00 7.978E-06 0.791 +51 -4.1345020713E+00 4.456E-06 0.768 +52 -4.1345020704E+00 3.160E-06 0.762 +53 -4.1345020707E+00 1.670E-06 0.762 +54 -4.1345020717E+00 1.287E-06 0.737 +55 -4.1345020711E+00 9.079E-07 0.582 Total number of SCF: 55 ==================================================================== Energy and force calculation @@ -177,7 +178,7 @@ Maximum force : 6.5809559106E-07 (Ha/Bohr) Time for force calculation : 0.100 (sec) Pressure : 5.6306757325E+01 (GPa) Maximum stress : 5.6306772232E+01 (GPa) -Time for stress calculation : 0.152 (sec) +Time for stress calculation : 0.158 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -191,22 +192,22 @@ Mesh spacing : 0.109573 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2035194215E+00 3.409E-01 0.663 -2 -4.1904848103E+00 2.496E-01 0.663 -3 -4.1685718442E+00 6.821E-02 0.632 -4 -4.1670503757E+00 3.767E-02 0.632 -5 -4.1681489072E+00 9.628E-03 0.610 -6 -4.1681682697E+00 5.381E-03 0.626 -7 -4.1681910259E+00 2.921E-03 0.587 -8 -4.1681923660E+00 2.466E-04 0.564 -9 -4.1681924082E+00 3.395E-04 0.571 -10 -4.1681924388E+00 7.813E-05 0.552 -11 -4.1681924313E+00 7.703E-05 0.591 -12 -4.1681924280E+00 1.494E-05 0.550 -13 -4.1681924428E+00 7.861E-06 0.532 -14 -4.1681924420E+00 4.898E-06 0.529 -15 -4.1681924202E+00 1.201E-06 0.532 -16 -4.1681924213E+00 3.201E-07 0.519 +1 -4.2035194215E+00 3.409E-01 0.740 +2 -4.1904848103E+00 2.496E-01 0.719 +3 -4.1685718442E+00 6.821E-02 0.848 +4 -4.1670503757E+00 3.767E-02 0.718 +5 -4.1681489072E+00 9.628E-03 0.677 +6 -4.1681682697E+00 5.381E-03 0.704 +7 -4.1681910259E+00 2.921E-03 0.659 +8 -4.1681923660E+00 2.466E-04 0.415 +9 -4.1681924082E+00 3.395E-04 0.655 +10 -4.1681924388E+00 7.813E-05 0.662 +11 -4.1681924313E+00 7.703E-05 0.389 +12 -4.1681924280E+00 1.494E-05 0.605 +13 -4.1681924428E+00 7.861E-06 0.608 +14 -4.1681924420E+00 4.898E-06 0.384 +15 -4.1681924202E+00 1.201E-06 0.621 +16 -4.1681924213E+00 3.201E-07 0.619 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -220,10 +221,10 @@ Self and correction energy : -5.7507985677E+01 (Ha) Fermi level : 1.0967707116E-01 (Ha) RMS force : 5.1884482983E-08 (Ha/Bohr) Maximum force : 1.0298024982E-07 (Ha/Bohr) -Time for force calculation : 0.076 (sec) +Time for force calculation : 0.069 (sec) Pressure : -9.9963465737E+00 (GPa) Maximum stress : 9.9963465737E+00 (GPa) -Time for stress calculation : 0.112 (sec) +Time for stress calculation : 0.135 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -237,22 +238,22 @@ Mesh spacing : 0.10712 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1719518952E+00 4.833E-02 0.674 -2 -4.1718725929E+00 2.834E-02 0.627 -3 -4.1717121332E+00 1.421E-02 0.643 -4 -4.1716550235E+00 3.290E-03 0.602 -5 -4.1716608944E+00 4.283E-03 0.645 -6 -4.1716570561E+00 1.117E-03 0.589 -7 -4.1716570400E+00 1.404E-04 0.572 -8 -4.1716570899E+00 5.615E-05 0.566 -9 -4.1716571001E+00 2.461E-05 0.553 -10 -4.1716571022E+00 8.692E-06 0.558 -11 -4.1716570741E+00 1.128E-05 0.536 -12 -4.1716570972E+00 6.340E-06 0.593 -13 -4.1716571014E+00 3.222E-06 0.543 -14 -4.1716570961E+00 2.432E-06 0.531 -15 -4.1716570909E+00 1.436E-06 0.542 -16 -4.1716570959E+00 4.629E-07 0.551 +1 -4.1719518952E+00 4.833E-02 0.748 +2 -4.1718725929E+00 2.834E-02 0.726 +3 -4.1717121332E+00 1.421E-02 0.449 +4 -4.1716550235E+00 3.290E-03 0.686 +5 -4.1716608944E+00 4.283E-03 0.435 +6 -4.1716570561E+00 1.117E-03 0.688 +7 -4.1716570400E+00 1.404E-04 0.653 +8 -4.1716570899E+00 5.615E-05 0.387 +9 -4.1716571001E+00 2.461E-05 0.630 +10 -4.1716571022E+00 8.692E-06 0.380 +11 -4.1716570741E+00 1.128E-05 0.615 +12 -4.1716570972E+00 6.340E-06 0.625 +13 -4.1716571014E+00 3.222E-06 0.615 +14 -4.1716570961E+00 2.432E-06 0.614 +15 -4.1716570909E+00 1.436E-06 0.620 +16 -4.1716570959E+00 4.629E-07 0.610 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -269,7 +270,7 @@ Maximum force : 2.2497727624E-08 (Ha/Bohr) Time for force calculation : 0.072 (sec) Pressure : -7.0793775747E+00 (GPa) Maximum stress : 7.0793775747E+00 (GPa) -Time for stress calculation : 0.110 (sec) +Time for stress calculation : 0.115 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -283,24 +284,24 @@ Mesh spacing : 0.101411 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1746607461E+00 1.135E-01 0.688 -2 -4.1743983298E+00 6.358E-02 0.656 -3 -4.1735846524E+00 3.457E-02 0.699 -4 -4.1732416958E+00 7.634E-03 0.633 -5 -4.1732949550E+00 1.228E-02 0.663 -6 -4.1732603889E+00 2.878E-03 0.634 -7 -4.1732606912E+00 5.603E-04 0.607 -8 -4.1732610160E+00 1.883E-04 0.610 -9 -4.1732610488E+00 8.714E-05 0.582 -10 -4.1732610478E+00 2.758E-05 0.569 -11 -4.1732610249E+00 2.995E-05 0.562 -12 -4.1732610408E+00 2.222E-05 0.627 -13 -4.1732610578E+00 1.340E-05 0.574 -14 -4.1732610557E+00 5.599E-06 0.577 -15 -4.1732610461E+00 3.783E-06 0.556 -16 -4.1732610465E+00 2.132E-06 0.570 -17 -4.1732610399E+00 1.548E-06 0.568 -18 -4.1732610435E+00 2.528E-07 0.561 +1 -4.1746607461E+00 1.135E-01 0.778 +2 -4.1743983298E+00 6.358E-02 0.749 +3 -4.1735846524E+00 3.457E-02 0.744 +4 -4.1732416958E+00 7.634E-03 0.755 +5 -4.1732949550E+00 1.228E-02 0.741 +6 -4.1732603889E+00 2.878E-03 0.711 +7 -4.1732606912E+00 5.603E-04 0.641 +8 -4.1732610160E+00 1.883E-04 0.682 +9 -4.1732610488E+00 8.714E-05 0.670 +10 -4.1732610478E+00 2.758E-05 0.650 +11 -4.1732610249E+00 2.995E-05 0.591 +12 -4.1732610408E+00 2.222E-05 0.666 +13 -4.1732610578E+00 1.340E-05 0.397 +14 -4.1732610557E+00 5.599E-06 0.662 +15 -4.1732610461E+00 3.783E-06 0.651 +16 -4.1732610465E+00 2.132E-06 0.651 +17 -4.1732610399E+00 1.548E-06 0.653 +18 -4.1732610435E+00 2.528E-07 0.645 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -317,7 +318,7 @@ Maximum force : 9.2016965740E-08 (Ha/Bohr) Time for force calculation : 0.079 (sec) Pressure : 5.0743766416E+00 (GPa) Maximum stress : 5.0743766417E+00 (GPa) -Time for stress calculation : 0.123 (sec) +Time for stress calculation : 0.126 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -331,23 +332,23 @@ Mesh spacing : 0.103871 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1742076065E+00 4.543E-02 0.693 -2 -4.1741012140E+00 2.767E-02 0.638 -3 -4.1739245904E+00 1.290E-02 0.635 -4 -4.1738729175E+00 3.524E-03 0.615 -5 -4.1738821762E+00 2.863E-03 0.620 -6 -4.1738807171E+00 1.340E-03 0.603 -7 -4.1738805919E+00 1.144E-04 0.576 -8 -4.1738805825E+00 2.085E-05 0.584 -9 -4.1738806027E+00 2.145E-05 0.559 -10 -4.1738805970E+00 9.548E-06 0.596 -11 -4.1738806248E+00 8.050E-06 0.547 -12 -4.1738805947E+00 4.867E-06 0.552 -13 -4.1738806054E+00 3.748E-06 0.548 -14 -4.1738806004E+00 2.769E-06 0.546 -15 -4.1738806071E+00 3.438E-06 0.553 -16 -4.1738806043E+00 2.182E-06 0.572 -17 -4.1738806030E+00 8.775E-07 0.550 +1 -4.1742076065E+00 4.543E-02 0.784 +2 -4.1741012140E+00 2.767E-02 0.728 +3 -4.1739245904E+00 1.290E-02 0.720 +4 -4.1738729175E+00 3.524E-03 0.686 +5 -4.1738821762E+00 2.863E-03 0.715 +6 -4.1738807171E+00 1.340E-03 0.648 +7 -4.1738805919E+00 1.144E-04 0.662 +8 -4.1738805825E+00 2.085E-05 0.664 +9 -4.1738806027E+00 2.145E-05 0.899 +10 -4.1738805970E+00 9.548E-06 0.654 +11 -4.1738806248E+00 8.050E-06 0.622 +12 -4.1738805947E+00 4.867E-06 0.633 +13 -4.1738806054E+00 3.748E-06 0.631 +14 -4.1738806004E+00 2.769E-06 0.651 +15 -4.1738806071E+00 3.438E-06 0.639 +16 -4.1738806043E+00 2.182E-06 0.603 +17 -4.1738806030E+00 8.775E-07 0.365 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -364,7 +365,7 @@ Maximum force : 2.3660186643E-07 (Ha/Bohr) Time for force calculation : 0.076 (sec) Pressure : -1.2684148901E+00 (GPa) Maximum stress : 1.2684148901E+00 (GPa) -Time for stress calculation : 0.118 (sec) +Time for stress calculation : 0.125 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -378,19 +379,19 @@ Mesh spacing : 0.103389 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739449060E+00 9.163E-03 0.694 -2 -4.1739414271E+00 5.420E-03 0.615 -3 -4.1739350140E+00 2.678E-03 0.649 -4 -4.1739328740E+00 6.588E-04 0.604 -5 -4.1739331580E+00 7.331E-04 0.614 -6 -4.1739330634E+00 2.444E-04 0.590 -7 -4.1739330430E+00 2.796E-05 0.570 -8 -4.1739330775E+00 5.264E-06 0.567 -9 -4.1739330780E+00 5.178E-06 0.562 -10 -4.1739330652E+00 1.633E-06 0.577 -11 -4.1739330584E+00 1.946E-06 0.533 -12 -4.1739330804E+00 1.330E-06 0.557 -13 -4.1739330590E+00 8.375E-07 0.549 +1 -4.1739449060E+00 9.163E-03 0.746 +2 -4.1739414271E+00 5.420E-03 0.442 +3 -4.1739350140E+00 2.678E-03 0.707 +4 -4.1739328740E+00 6.588E-04 0.447 +5 -4.1739331580E+00 7.331E-04 0.823 +6 -4.1739330634E+00 2.444E-04 0.683 +7 -4.1739330430E+00 2.796E-05 0.648 +8 -4.1739330775E+00 5.264E-06 0.385 +9 -4.1739330780E+00 5.178E-06 0.644 +10 -4.1739330652E+00 1.633E-06 0.643 +11 -4.1739330584E+00 1.946E-06 0.624 +12 -4.1739330804E+00 1.330E-06 0.636 +13 -4.1739330590E+00 8.375E-07 0.373 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -404,10 +405,10 @@ Self and correction energy : -5.7507984037E+01 (Ha) Fermi level : 1.5310915264E-01 (Ha) RMS force : 9.9336793063E-08 (Ha/Bohr) Maximum force : 1.9877498817E-07 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.076 (sec) Pressure : -1.7288471444E-01 (GPa) Maximum stress : 1.7288471455E-01 (GPa) -Time for stress calculation : 0.118 (sec) +Time for stress calculation : 0.121 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -421,14 +422,14 @@ Mesh spacing : 0.103315 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739342817E+00 1.400E-03 0.637 -2 -4.1739342114E+00 8.316E-04 0.610 -3 -4.1739340511E+00 4.077E-04 0.610 -4 -4.1739340030E+00 1.016E-04 0.592 -5 -4.1739339939E+00 1.084E-04 0.589 -6 -4.1739340088E+00 3.802E-05 0.582 -7 -4.1739339918E+00 4.170E-06 0.576 -8 -4.1739340014E+00 6.909E-07 0.557 +1 -4.1739342817E+00 1.400E-03 0.737 +2 -4.1739342114E+00 8.316E-04 0.695 +3 -4.1739340511E+00 4.077E-04 0.693 +4 -4.1739340030E+00 1.016E-04 0.670 +5 -4.1739339939E+00 1.084E-04 0.678 +6 -4.1739340088E+00 3.802E-05 0.482 +7 -4.1739339918E+00 4.170E-06 0.637 +8 -4.1739340014E+00 6.909E-07 0.755 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -442,10 +443,10 @@ Self and correction energy : -5.7507983459E+01 (Ha) Fermi level : 1.5367625328E-01 (Ha) RMS force : 8.8485781731E-08 (Ha/Bohr) Maximum force : 1.7691551162E-07 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.085 (sec) Pressure : 1.5008350653E-03 (GPa) Maximum stress : 1.5008350759E-03 (GPa) -Time for stress calculation : 0.119 (sec) +Time for stress calculation : 0.121 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -459,10 +460,10 @@ Mesh spacing : 0.103315 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739339868E+00 1.149E-05 0.595 -2 -4.1739339885E+00 7.090E-06 0.582 -3 -4.1739339880E+00 3.137E-06 0.557 -4 -4.1739339904E+00 8.632E-07 0.558 +1 -4.1739339868E+00 1.149E-05 0.679 +2 -4.1739339885E+00 7.090E-06 0.646 +3 -4.1739339880E+00 3.137E-06 0.639 +4 -4.1739339904E+00 8.632E-07 0.642 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -476,10 +477,10 @@ Self and correction energy : -5.7507983464E+01 (Ha) Fermi level : 1.5367101990E-01 (Ha) RMS force : 8.7494840117E-08 (Ha/Bohr) Maximum force : 1.7498499690E-07 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.076 (sec) Pressure : -1.1984136954E-04 (GPa) Maximum stress : 1.1984138515E-04 (GPa) -Time for stress calculation : 0.119 (sec) +Time for stress calculation : 0.121 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -493,8 +494,8 @@ Mesh spacing : 0.103315 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739340160E+00 4.282E-07 0.583 -2 -4.1739340121E+00 2.147E-07 0.538 +1 -4.1739340160E+00 4.282E-07 0.663 +2 -4.1739340121E+00 2.147E-07 0.620 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -508,14 +509,14 @@ Self and correction energy : -5.7507983464E+01 (Ha) Fermi level : 1.5367145927E-01 (Ha) RMS force : 8.7556368771E-08 (Ha/Bohr) Maximum force : 1.7511346911E-07 (Ha/Bohr) -Time for force calculation : 0.088 (sec) +Time for force calculation : 0.075 (sec) Pressure : -4.8655013582E-05 (GPa) Maximum stress : 4.8655081717E-05 (GPa) -Time for stress calculation : 0.119 (sec) +Time for stress calculation : 0.121 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 103.827 sec +Total walltime : 171.488 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout b/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout index 638d4aae..b8875a33 100644 --- a/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout +++ b/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:54 2023 * +* Start time: Mon Jun 24 19:43:33 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -93,6 +93,7 @@ Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 27.17 MB Estimated memory per processor : 579.62 kB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -106,34 +107,34 @@ Mesh spacing : 0.358741 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1405228939E+00 2.679E-01 0.043 -2 -4.1380545804E+00 1.955E-01 0.035 -3 -4.1361562606E+00 1.494E-01 0.014 +1 -4.1405228939E+00 2.679E-01 0.044 +2 -4.1380545804E+00 1.955E-01 0.014 +3 -4.1361562606E+00 1.494E-01 0.013 4 -4.1344485602E+00 3.835E-02 0.013 5 -4.1344391446E+00 3.094E-02 0.013 6 -4.1344472761E+00 2.303E-02 0.013 -7 -4.1344696918E+00 1.498E-02 0.013 -8 -4.1345082978E+00 1.502E-02 0.013 +7 -4.1344696918E+00 1.498E-02 0.059 +8 -4.1345082978E+00 1.502E-02 0.022 9 -4.1345323723E+00 1.734E-02 0.013 -10 -4.1345600610E+00 2.518E-02 0.013 +10 -4.1345600610E+00 2.518E-02 0.012 11 -4.1345772553E+00 3.086E-02 0.013 -12 -4.1346164794E+00 4.247E-02 0.014 -13 -4.1345434124E+00 1.408E-02 0.013 -14 -4.1345367276E+00 7.442E-03 0.045 +12 -4.1346164794E+00 4.247E-02 0.013 +13 -4.1345434124E+00 1.408E-02 0.012 +14 -4.1345367276E+00 7.442E-03 0.012 15 -4.1345357396E+00 5.380E-03 0.013 -16 -4.1345348912E+00 1.621E-03 0.012 +16 -4.1345348912E+00 1.621E-03 0.011 17 -4.1345349645E+00 7.551E-04 0.012 -18 -4.1345350965E+00 6.470E-04 0.013 +18 -4.1345350965E+00 6.470E-04 0.012 19 -4.1345351107E+00 4.480E-04 0.012 -20 -4.1345351299E+00 3.016E-04 0.013 -21 -4.1345351369E+00 1.562E-04 0.012 -22 -4.1345351367E+00 1.366E-04 0.012 +20 -4.1345351299E+00 3.016E-04 0.012 +21 -4.1345351369E+00 1.562E-04 0.011 +22 -4.1345351367E+00 1.366E-04 0.011 23 -4.1345351399E+00 9.894E-05 0.012 -24 -4.1345351416E+00 7.923E-05 0.012 +24 -4.1345351416E+00 7.923E-05 0.011 25 -4.1345351414E+00 4.882E-05 0.012 -26 -4.1345351435E+00 3.420E-05 0.012 -27 -4.1345351420E+00 2.403E-05 0.012 -28 -4.1345351426E+00 2.016E-05 0.012 +26 -4.1345351435E+00 3.420E-05 0.011 +27 -4.1345351420E+00 2.403E-05 0.011 +28 -4.1345351426E+00 2.016E-05 0.011 29 -4.1345351418E+00 8.315E-06 0.011 30 -4.1345351403E+00 7.547E-06 0.011 Total number of SCF: 30 @@ -150,7 +151,7 @@ Self and correction energy : -5.7507565738E+01 (Ha) Fermi level : 2.6123458948E-01 (Ha) RMS force : 5.6771956996E-06 (Ha/Bohr) Maximum force : 9.0163492251E-06 (Ha/Bohr) -Time for force calculation : 0.029 (sec) +Time for force calculation : 0.028 (sec) Pressure : 5.6292774746E+01 (GPa) Maximum stress : 5.6292942161E+01 (GPa) Time for stress calculation : 0.048 (sec) @@ -171,14 +172,14 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 2 -4.1908216014E+00 2.575E-01 0.011 3 -4.1666168037E+00 5.001E-02 0.011 4 -4.1683738014E+00 3.391E-02 0.011 -5 -4.1681705352E+00 8.056E-03 0.011 -6 -4.1682154562E+00 3.073E-03 0.011 -7 -4.1682138484E+00 3.474E-04 0.012 -8 -4.1682139430E+00 8.434E-05 0.011 +5 -4.1681705352E+00 8.056E-03 0.010 +6 -4.1682154562E+00 3.073E-03 0.010 +7 -4.1682138484E+00 3.474E-04 0.010 +8 -4.1682139430E+00 8.434E-05 0.010 9 -4.1682139447E+00 2.950E-05 0.010 -10 -4.1682139454E+00 6.951E-06 0.010 +10 -4.1682139454E+00 6.951E-06 0.009 11 -4.1682139474E+00 5.891E-06 0.010 -12 -4.1682139498E+00 4.959E-07 0.010 +12 -4.1682139498E+00 4.959E-07 0.009 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -192,7 +193,7 @@ Self and correction energy : -5.7507399472E+01 (Ha) Fermi level : 1.0964918029E-01 (Ha) RMS force : 1.8524205272E-10 (Ha/Bohr) Maximum force : 3.6727728929E-10 (Ha/Bohr) -Time for force calculation : 0.018 (sec) +Time for force calculation : 0.017 (sec) Pressure : -1.0020626899E+01 (GPa) Maximum stress : 1.0020626902E+01 (GPa) Time for stress calculation : 0.029 (sec) @@ -209,17 +210,17 @@ Mesh spacing : 0.424337 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1720530083E+00 4.245E-02 0.014 +1 -4.1720530083E+00 4.245E-02 0.013 2 -4.1719070600E+00 3.167E-02 0.011 3 -4.1716574728E+00 4.326E-03 0.011 4 -4.1716562812E+00 3.588E-03 0.011 -5 -4.1716574077E+00 7.160E-04 0.010 +5 -4.1716574077E+00 7.160E-04 0.011 6 -4.1716576100E+00 4.802E-04 0.010 7 -4.1716577539E+00 8.393E-05 0.010 8 -4.1716577593E+00 3.513E-05 0.010 9 -4.1716577571E+00 8.899E-06 0.010 10 -4.1716577602E+00 5.736E-06 0.010 -11 -4.1716577630E+00 6.715E-07 0.009 +11 -4.1716577630E+00 6.715E-07 0.010 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -251,16 +252,16 @@ Mesh spacing : 0.401595 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1753519151E+00 9.783E-02 0.012 -2 -4.1746338099E+00 7.210E-02 0.011 +2 -4.1746338099E+00 7.210E-02 0.010 3 -4.1732644823E+00 1.044E-02 0.010 -4 -4.1732463022E+00 7.706E-03 0.011 +4 -4.1732463022E+00 7.706E-03 0.010 5 -4.1732533503E+00 1.443E-03 0.010 6 -4.1732546557E+00 9.016E-04 0.010 -7 -4.1732554873E+00 1.677E-04 0.010 -8 -4.1732554847E+00 3.378E-05 0.009 -9 -4.1732554913E+00 1.092E-05 0.010 -10 -4.1732554853E+00 1.989E-06 0.010 -11 -4.1732554813E+00 1.295E-06 0.010 +7 -4.1732554873E+00 1.677E-04 0.009 +8 -4.1732554847E+00 3.378E-05 0.010 +9 -4.1732554913E+00 1.092E-05 0.009 +10 -4.1732554853E+00 1.989E-06 0.009 +11 -4.1732554813E+00 1.295E-06 0.009 12 -4.1732554854E+00 2.750E-07 0.009 Total number of SCF: 12 ==================================================================== @@ -275,10 +276,10 @@ Self and correction energy : -5.7507510906E+01 (Ha) Fermi level : 1.6896329561E-01 (Ha) RMS force : 8.6573763614E-12 (Ha/Bohr) Maximum force : 9.3996080655E-12 (Ha/Bohr) -Time for force calculation : 0.024 (sec) +Time for force calculation : 0.023 (sec) Pressure : 5.1546635995E+00 (GPa) Maximum stress : 5.1546635998E+00 (GPa) -Time for stress calculation : 0.040 (sec) +Time for stress calculation : 0.039 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -292,17 +293,17 @@ Mesh spacing : 0.411466 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1743310822E+00 4.115E-02 0.011 +1 -4.1743310822E+00 4.115E-02 0.012 2 -4.1741683249E+00 3.067E-02 0.010 -3 -4.1739087882E+00 4.498E-03 0.013 +3 -4.1739087882E+00 4.498E-03 0.009 4 -4.1739099252E+00 3.634E-03 0.010 5 -4.1739161506E+00 7.967E-04 0.010 -6 -4.1739166516E+00 4.171E-04 0.010 +6 -4.1739166516E+00 4.171E-04 0.009 7 -4.1739168287E+00 6.594E-05 0.009 8 -4.1739168136E+00 2.256E-05 0.009 9 -4.1739168187E+00 5.995E-06 0.009 10 -4.1739168094E+00 2.573E-06 0.009 -11 -4.1739168124E+00 4.905E-07 0.009 +11 -4.1739168124E+00 4.905E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -335,13 +336,13 @@ Mesh spacing : 0.409499 (Bohr) Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1739859365E+00 8.310E-03 0.012 2 -4.1739797157E+00 6.173E-03 0.010 -3 -4.1739694836E+00 8.898E-04 0.010 -4 -4.1739694601E+00 7.088E-04 0.010 +3 -4.1739694836E+00 8.898E-04 0.009 +4 -4.1739694601E+00 7.088E-04 0.009 5 -4.1739696191E+00 1.468E-04 0.009 6 -4.1739696402E+00 8.328E-05 0.009 -7 -4.1739696386E+00 1.450E-05 0.009 +7 -4.1739696386E+00 1.450E-05 0.008 8 -4.1739696381E+00 3.854E-06 0.009 -9 -4.1739696363E+00 1.052E-06 0.010 +9 -4.1739696363E+00 1.052E-06 0.008 10 -4.1739696329E+00 3.746E-07 0.009 Total number of SCF: 10 ==================================================================== @@ -356,10 +357,10 @@ Self and correction energy : -5.7507490883E+01 (Ha) Fermi level : 1.5321061021E-01 (Ha) RMS force : 4.0452707891E-11 (Ha/Bohr) Maximum force : 4.0489075332E-11 (Ha/Bohr) -Time for force calculation : 0.024 (sec) +Time for force calculation : 0.022 (sec) Pressure : -1.8255733456E-01 (GPa) Maximum stress : 1.8255733491E-01 (GPa) -Time for stress calculation : 0.040 (sec) +Time for stress calculation : 0.039 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -374,13 +375,13 @@ Mesh spacing : 0.409191 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1739704935E+00 1.298E-03 0.012 -2 -4.1739703309E+00 9.645E-04 0.010 -3 -4.1739700784E+00 1.396E-04 0.009 -4 -4.1739700954E+00 1.113E-04 0.010 -5 -4.1739700890E+00 2.324E-05 0.009 -6 -4.1739700849E+00 1.297E-05 0.009 +2 -4.1739703309E+00 9.645E-04 0.009 +3 -4.1739700784E+00 1.396E-04 0.008 +4 -4.1739700954E+00 1.113E-04 0.009 +5 -4.1739700890E+00 2.324E-05 0.008 +6 -4.1739700849E+00 1.297E-05 0.008 7 -4.1739700823E+00 2.235E-06 0.009 -8 -4.1739700841E+00 6.133E-07 0.009 +8 -4.1739700841E+00 6.133E-07 0.008 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -394,10 +395,10 @@ Self and correction energy : -5.7507492261E+01 (Ha) Fermi level : 1.5380736497E-01 (Ha) RMS force : 1.3465292182E-11 (Ha/Bohr) Maximum force : 1.3493985164E-11 (Ha/Bohr) -Time for force calculation : 0.024 (sec) +Time for force calculation : 0.022 (sec) Pressure : 1.4216717116E-03 (GPa) Maximum stress : 1.4216724293E-03 (GPa) -Time for stress calculation : 0.040 (sec) +Time for stress calculation : 0.039 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -411,10 +412,10 @@ Mesh spacing : 0.409193 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739700852E+00 1.000E-05 0.012 -2 -4.1739700886E+00 7.441E-06 0.010 -3 -4.1739700904E+00 1.095E-06 0.009 -4 -4.1739700883E+00 8.802E-07 0.009 +1 -4.1739700852E+00 1.000E-05 0.011 +2 -4.1739700886E+00 7.441E-06 0.009 +3 -4.1739700904E+00 1.095E-06 0.008 +4 -4.1739700883E+00 8.802E-07 0.008 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -428,14 +429,14 @@ Self and correction energy : -5.7507492249E+01 (Ha) Fermi level : 1.5380256323E-01 (Ha) RMS force : 8.5125519529E-13 (Ha/Bohr) Maximum force : 1.4930596579E-12 (Ha/Bohr) -Time for force calculation : 0.024 (sec) +Time for force calculation : 0.022 (sec) Pressure : 2.2819484539E-06 (GPa) Maximum stress : 2.2819949319E-06 (GPa) -Time for stress calculation : 0.039 (sec) +Time for stress calculation : 0.038 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.751 sec +Total walltime : 1.839 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout b/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout index a6ce3814..1d65ce2a 100644 --- a/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout +++ b/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:49:39 2023 * +* Start time: Mon Jun 24 20:04:36 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -96,6 +96,7 @@ Pseudocharge radii of atom type 1 : 6.79 6.79 6.79 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 424.13 MB Estimated memory per processor : 4.42 MB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -109,40 +110,40 @@ Mesh spacing : 0.143497 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1135161801E+00 2.330E-01 0.565 -2 -4.1348749435E+00 2.040E-01 0.185 -3 -4.1357402521E+00 1.536E-01 0.194 -4 -4.1344200612E+00 6.373E-02 0.187 -5 -4.1344451412E+00 4.367E-02 0.188 -6 -4.1344156049E+00 3.204E-02 0.395 -7 -4.1344611030E+00 2.958E-02 0.184 -8 -4.1344792252E+00 2.063E-02 0.181 -9 -4.1345173578E+00 3.078E-02 0.181 -10 -4.1345123184E+00 2.510E-02 0.182 -11 -4.1345129347E+00 1.606E-02 0.180 -12 -4.1345019871E+00 6.539E-03 0.334 -13 -4.1345012037E+00 3.202E-03 0.177 -14 -4.1345019142E+00 3.805E-03 0.182 -15 -4.1345015933E+00 1.386E-03 0.180 -16 -4.1345018097E+00 1.079E-03 0.176 -17 -4.1345018299E+00 4.124E-04 0.172 -18 -4.1345018532E+00 2.797E-04 0.170 -19 -4.1345018645E+00 1.985E-04 0.171 -20 -4.1345018689E+00 1.190E-04 0.168 -21 -4.1345018701E+00 8.897E-05 0.169 -22 -4.1345018707E+00 6.860E-05 0.171 -23 -4.1345018695E+00 3.475E-05 0.164 -24 -4.1345018754E+00 2.794E-05 0.176 -25 -4.1345018745E+00 2.201E-05 0.162 -26 -4.1345018754E+00 1.941E-05 0.159 -27 -4.1345018746E+00 1.096E-05 0.160 -28 -4.1345018749E+00 8.614E-06 0.162 -29 -4.1345018753E+00 6.151E-06 0.158 -30 -4.1345018751E+00 4.256E-06 0.155 -31 -4.1345018754E+00 2.869E-06 0.154 -32 -4.1345018750E+00 2.705E-06 0.155 -33 -4.1345018756E+00 1.224E-06 0.301 -34 -4.1345018761E+00 6.589E-07 0.152 +1 -4.1135161801E+00 2.330E-01 0.545 +2 -4.1348749435E+00 2.040E-01 0.171 +3 -4.1357402521E+00 1.536E-01 0.182 +4 -4.1344200612E+00 6.373E-02 0.180 +5 -4.1344451412E+00 4.367E-02 0.176 +6 -4.1344156049E+00 3.204E-02 0.176 +7 -4.1344611030E+00 2.958E-02 0.175 +8 -4.1344792252E+00 2.063E-02 0.174 +9 -4.1345173578E+00 3.078E-02 0.170 +10 -4.1345123184E+00 2.510E-02 0.173 +11 -4.1345129347E+00 1.606E-02 0.173 +12 -4.1345019871E+00 6.539E-03 0.274 +13 -4.1345012037E+00 3.202E-03 0.203 +14 -4.1345019142E+00 3.805E-03 0.171 +15 -4.1345015933E+00 1.386E-03 0.165 +16 -4.1345018097E+00 1.079E-03 0.164 +17 -4.1345018299E+00 4.124E-04 0.165 +18 -4.1345018532E+00 2.797E-04 0.163 +19 -4.1345018645E+00 1.985E-04 0.162 +20 -4.1345018689E+00 1.190E-04 0.160 +21 -4.1345018701E+00 8.897E-05 0.156 +22 -4.1345018707E+00 6.860E-05 0.160 +23 -4.1345018695E+00 3.475E-05 0.159 +24 -4.1345018754E+00 2.794E-05 0.158 +25 -4.1345018745E+00 2.201E-05 0.153 +26 -4.1345018754E+00 1.941E-05 0.156 +27 -4.1345018746E+00 1.096E-05 0.155 +28 -4.1345018749E+00 8.614E-06 0.151 +29 -4.1345018753E+00 6.151E-06 0.154 +30 -4.1345018751E+00 4.256E-06 0.152 +31 -4.1345018754E+00 2.869E-06 0.148 +32 -4.1345018750E+00 2.705E-06 0.148 +33 -4.1345018756E+00 1.224E-06 0.149 +34 -4.1345018761E+00 6.589E-07 0.147 Total number of SCF: 34 ==================================================================== Energy and force calculation @@ -157,7 +158,7 @@ Fermi level : 2.6123454194E-01 (Ha) DFT-D3 correction : -4.7245060404E-02 (Ha) RMS force : 3.8689288530E-07 (Ha/Bohr) Maximum force : 6.4649752070E-07 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +Time for force calculation : 0.046 (sec) Pressure : 5.5230544085E+01 (GPa) Maximum stress : 5.5230544767E+01 (GPa) Time for stress calculation : 0.067 (sec) @@ -174,19 +175,19 @@ Mesh spacing : 0.173631 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2051939339E+00 3.356E-01 0.150 -2 -4.1907158208E+00 2.557E-01 0.155 -3 -4.1669378553E+00 4.949E-02 0.148 -4 -4.1675293619E+00 2.445E-02 0.150 -5 -4.1681489490E+00 9.569E-03 0.175 -6 -4.1681971761E+00 7.383E-03 0.145 -7 -4.1681922393E+00 5.899E-04 0.142 -8 -4.1681924012E+00 2.223E-04 0.141 -9 -4.1681924190E+00 3.228E-05 0.129 -10 -4.1681924222E+00 2.564E-05 0.140 -11 -4.1681924256E+00 3.885E-06 0.129 -12 -4.1681924142E+00 1.761E-06 0.132 -13 -4.1681924240E+00 6.005E-07 0.131 +1 -4.2051939339E+00 3.356E-01 0.148 +2 -4.1907158208E+00 2.557E-01 0.142 +3 -4.1669378553E+00 4.949E-02 0.145 +4 -4.1675293619E+00 2.445E-02 0.143 +5 -4.1681489490E+00 9.569E-03 0.163 +6 -4.1681971761E+00 7.383E-03 0.162 +7 -4.1681922393E+00 5.899E-04 0.138 +8 -4.1681924012E+00 2.223E-04 0.131 +9 -4.1681924190E+00 3.228E-05 0.131 +10 -4.1681924222E+00 2.564E-05 0.123 +11 -4.1681924256E+00 3.885E-06 0.126 +12 -4.1681924142E+00 1.761E-06 0.126 +13 -4.1681924240E+00 6.005E-07 0.125 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -201,7 +202,7 @@ Fermi level : 1.0972959819E-01 (Ha) DFT-D3 correction : -4.5345809179E-02 (Ha) RMS force : 6.4932252935E-07 (Ha/Bohr) Maximum force : 1.2842208454E-06 (Ha/Bohr) -Time for force calculation : 0.057 (sec) +Time for force calculation : 0.055 (sec) Pressure : -9.7426725337E+00 (GPa) Maximum stress : 9.7426725337E+00 (GPa) Time for stress calculation : 0.046 (sec) @@ -218,16 +219,16 @@ Mesh spacing : 0.169766 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1720118767E+00 4.339E-02 0.164 -2 -4.1718796354E+00 3.074E-02 0.154 -3 -4.1716542213E+00 6.620E-03 0.148 -4 -4.1716416971E+00 3.687E-03 0.151 -5 -4.1716415029E+00 9.409E-04 0.141 -6 -4.1716416799E+00 4.404E-04 0.145 -7 -4.1716417990E+00 4.845E-05 0.138 -8 -4.1716418252E+00 1.754E-05 0.140 -9 -4.1716418008E+00 1.966E-06 0.133 -10 -4.1716418051E+00 8.727E-07 0.133 +1 -4.1720118767E+00 4.339E-02 0.144 +2 -4.1718796354E+00 3.074E-02 0.147 +3 -4.1716542213E+00 6.620E-03 0.137 +4 -4.1716416971E+00 3.687E-03 0.146 +5 -4.1716415029E+00 9.409E-04 0.136 +6 -4.1716416799E+00 4.404E-04 0.143 +7 -4.1716417990E+00 4.845E-05 0.132 +8 -4.1716418252E+00 1.754E-05 0.131 +9 -4.1716418008E+00 1.966E-06 0.129 +10 -4.1716418051E+00 8.727E-07 0.127 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -242,7 +243,7 @@ Fermi level : 1.2593291768E-01 (Ha) DFT-D3 correction : -4.1862961304E-02 (Ha) RMS force : 3.6331359216E-07 (Ha/Bohr) Maximum force : 7.2344152874E-07 (Ha/Bohr) -Time for force calculation : 0.031 (sec) +Time for force calculation : 0.033 (sec) Pressure : -5.4528702692E+00 (GPa) Maximum stress : 5.4528702692E+00 (GPa) Time for stress calculation : 0.047 (sec) @@ -259,16 +260,16 @@ Mesh spacing : 0.165062 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1743566280E+00 5.219E-02 0.164 -2 -4.1741627949E+00 3.675E-02 0.153 -3 -4.1738295123E+00 8.408E-03 0.150 -4 -4.1738081944E+00 4.278E-03 0.151 -5 -4.1738095729E+00 1.107E-03 0.140 -6 -4.1738099068E+00 4.850E-04 0.148 -7 -4.1738100955E+00 6.844E-05 0.133 -8 -4.1738100930E+00 2.064E-05 0.142 -9 -4.1738100817E+00 2.325E-06 0.137 -10 -4.1738100893E+00 9.090E-07 0.136 +1 -4.1743566280E+00 5.219E-02 0.147 +2 -4.1741627949E+00 3.675E-02 0.141 +3 -4.1738295123E+00 8.408E-03 0.143 +4 -4.1738081944E+00 4.278E-03 0.144 +5 -4.1738095729E+00 1.107E-03 0.133 +6 -4.1738099068E+00 4.850E-04 0.133 +7 -4.1738100955E+00 6.844E-05 0.139 +8 -4.1738100930E+00 2.064E-05 0.136 +9 -4.1738100817E+00 2.325E-06 0.134 +10 -4.1738100893E+00 9.090E-07 0.126 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -283,7 +284,7 @@ Fermi level : 1.4723322188E-01 (Ha) DFT-D3 correction : -3.8020448266E-02 (Ha) RMS force : 1.3469428192E-07 (Ha/Bohr) Maximum force : 2.6745051501E-07 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Time for force calculation : 0.035 (sec) Pressure : -1.6534003492E+00 (GPa) Maximum stress : 1.6534003492E+00 (GPa) Time for stress calculation : 0.050 (sec) @@ -300,16 +301,16 @@ Mesh spacing : 0.163073 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1740051122E+00 2.176E-02 0.157 -2 -4.1739683574E+00 1.533E-02 0.153 -3 -4.1739080276E+00 3.506E-03 0.150 -4 -4.1739044954E+00 1.824E-03 0.151 -5 -4.1739051213E+00 4.691E-04 0.145 -6 -4.1739052098E+00 1.988E-04 0.145 -7 -4.1739052417E+00 2.851E-05 0.143 -8 -4.1739052433E+00 8.740E-06 0.150 -9 -4.1739052411E+00 1.861E-06 0.138 -10 -4.1739052407E+00 4.547E-07 0.134 +1 -4.1740051122E+00 2.176E-02 0.151 +2 -4.1739683574E+00 1.533E-02 0.147 +3 -4.1739080276E+00 3.506E-03 0.142 +4 -4.1739044954E+00 1.824E-03 0.148 +5 -4.1739051213E+00 4.691E-04 0.138 +6 -4.1739052098E+00 1.988E-04 0.146 +7 -4.1739052417E+00 2.851E-05 0.137 +8 -4.1739052433E+00 8.740E-06 0.138 +9 -4.1739052411E+00 1.861E-06 0.127 +10 -4.1739052407E+00 4.547E-07 0.130 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -324,7 +325,7 @@ Fermi level : 1.5679455347E-01 (Ha) DFT-D3 correction : -3.7987724081E-02 (Ha) RMS force : 3.1709719788E-07 (Ha/Bohr) Maximum force : 6.3184197063E-07 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Time for force calculation : 0.035 (sec) Pressure : 8.0708442017E-01 (GPa) Maximum stress : 8.0708442019E-01 (GPa) Time for stress calculation : 0.052 (sec) @@ -341,15 +342,15 @@ Mesh spacing : 0.163731 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739453062E+00 7.138E-03 0.152 -2 -4.1739411277E+00 5.052E-03 0.152 -3 -4.1739344744E+00 1.118E-03 0.141 -4 -4.1739341357E+00 6.201E-04 0.146 -5 -4.1739342357E+00 1.586E-04 0.174 -6 -4.1739342569E+00 6.704E-05 0.140 -7 -4.1739342509E+00 8.692E-06 0.139 -8 -4.1739342472E+00 2.710E-06 0.139 -9 -4.1739342636E+00 8.199E-07 0.137 +1 -4.1739453062E+00 7.138E-03 0.144 +2 -4.1739411277E+00 5.052E-03 0.143 +3 -4.1739344744E+00 1.118E-03 0.131 +4 -4.1739341357E+00 6.201E-04 0.134 +5 -4.1739342357E+00 1.586E-04 0.084 +6 -4.1739342569E+00 6.704E-05 0.126 +7 -4.1739342509E+00 8.692E-06 0.124 +8 -4.1739342472E+00 2.710E-06 0.127 +9 -4.1739342636E+00 8.199E-07 0.126 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -364,10 +365,10 @@ Fermi level : 1.5359499933E-01 (Ha) DFT-D3 correction : -3.7932847981E-02 (Ha) RMS force : 2.5254958691E-07 (Ha/Bohr) Maximum force : 5.0561907976E-07 (Ha/Bohr) -Time for force calculation : 0.039 (sec) +Time for force calculation : 0.034 (sec) Pressure : -8.3808886565E-02 (GPa) Maximum stress : 8.3808886584E-02 (GPa) -Time for stress calculation : 0.051 (sec) +Time for stress calculation : 0.053 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -381,13 +382,13 @@ Mesh spacing : 0.163669 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739342490E+00 6.707E-04 0.152 -2 -4.1739342083E+00 4.742E-04 0.145 -3 -4.1739341574E+00 1.057E-04 0.138 -4 -4.1739341472E+00 5.775E-05 0.142 -5 -4.1739341486E+00 1.478E-05 0.138 -6 -4.1739341638E+00 6.268E-06 0.152 -7 -4.1739341559E+00 8.034E-07 0.134 +1 -4.1739342490E+00 6.707E-04 0.146 +2 -4.1739342083E+00 4.742E-04 0.139 +3 -4.1739341574E+00 1.057E-04 0.135 +4 -4.1739341472E+00 5.775E-05 0.083 +5 -4.1739341486E+00 1.478E-05 0.122 +6 -4.1739341638E+00 6.268E-06 0.131 +7 -4.1739341559E+00 8.034E-07 0.123 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -402,10 +403,10 @@ Fermi level : 1.5389404294E-01 (Ha) DFT-D3 correction : -3.7936014813E-02 (Ha) RMS force : 2.3613977266E-07 (Ha/Bohr) Maximum force : 4.7232530185E-07 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.032 (sec) Pressure : -3.4974690949E-03 (GPa) Maximum stress : 3.4974691080E-03 (GPa) -Time for stress calculation : 0.050 (sec) +Time for stress calculation : 0.051 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -419,11 +420,11 @@ Mesh spacing : 0.163666 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739341416E+00 2.889E-05 0.147 -2 -4.1739341460E+00 2.043E-05 0.140 -3 -4.1739341474E+00 4.553E-06 0.135 -4 -4.1739341431E+00 2.486E-06 0.132 -5 -4.1739341424E+00 6.246E-07 0.131 +1 -4.1739341416E+00 2.889E-05 0.140 +2 -4.1739341460E+00 2.043E-05 0.119 +3 -4.1739341474E+00 4.553E-06 0.119 +4 -4.1739341431E+00 2.486E-06 0.124 +5 -4.1739341424E+00 6.246E-07 0.121 Total number of SCF: 5 ==================================================================== Energy and force calculation @@ -438,14 +439,14 @@ Fermi level : 1.5390634518E-01 (Ha) DFT-D3 correction : -3.7936159035E-02 (Ha) RMS force : 2.2637542696E-07 (Ha/Bohr) Maximum force : 4.5272700335E-07 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.031 (sec) Pressure : -1.6805219703E-05 (GPa) Maximum stress : 1.6805234623E-05 (GPa) Time for stress calculation : 0.050 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 20.538 sec +Total walltime : 27.400 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout b/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout index 7eb6b801..8befb91d 100644 --- a/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout +++ b/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:58 2023 * +* Start time: Mon Jun 24 19:43:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -96,6 +96,7 @@ Pseudocharge radii of atom type 1 : 7.52 7.52 7.52 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 41.72 MB Estimated memory per processor : 890.07 kB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -109,46 +110,46 @@ Mesh spacing : 0.310909 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1340043439E+00 2.433E-01 0.078 +1 -4.1340043439E+00 2.433E-01 0.083 2 -4.1370721139E+00 1.842E-01 0.020 -3 -4.1346481245E+00 7.958E-02 0.020 -4 -4.1344525431E+00 5.536E-02 0.019 -5 -4.1344198013E+00 4.595E-02 0.019 -6 -4.1344483185E+00 4.104E-02 0.019 -7 -4.1345897792E+00 5.605E-02 0.019 -8 -4.1346596120E+00 5.922E-02 0.019 -9 -4.1345573763E+00 3.450E-02 0.019 +3 -4.1346481245E+00 7.958E-02 0.018 +4 -4.1344525431E+00 5.536E-02 0.018 +5 -4.1344198013E+00 4.595E-02 0.018 +6 -4.1344483185E+00 4.104E-02 0.017 +7 -4.1345897792E+00 5.605E-02 0.018 +8 -4.1346596120E+00 5.922E-02 0.018 +9 -4.1345573763E+00 3.450E-02 0.018 10 -4.1345518967E+00 3.155E-02 0.018 -11 -4.1345600608E+00 3.456E-02 0.019 -12 -4.1345562005E+00 3.257E-02 0.021 -13 -4.1345460782E+00 2.910E-02 0.019 -14 -4.1345366701E+00 2.515E-02 0.019 -15 -4.1345086555E+00 7.830E-03 0.019 -16 -4.1345073637E+00 5.410E-03 0.019 +11 -4.1345600608E+00 3.456E-02 0.018 +12 -4.1345562005E+00 3.257E-02 0.018 +13 -4.1345460782E+00 2.910E-02 0.018 +14 -4.1345366701E+00 2.515E-02 0.018 +15 -4.1345086555E+00 7.830E-03 0.017 +16 -4.1345073637E+00 5.410E-03 0.018 17 -4.1345075741E+00 2.560E-03 0.018 -18 -4.1345081370E+00 1.555E-03 0.018 +18 -4.1345081370E+00 1.555E-03 0.017 19 -4.1345083494E+00 1.423E-03 0.018 -20 -4.1345083385E+00 6.890E-04 0.018 +20 -4.1345083385E+00 6.890E-04 0.017 21 -4.1345083978E+00 4.464E-04 0.017 22 -4.1345084272E+00 3.894E-04 0.017 23 -4.1345084362E+00 2.432E-04 0.017 -24 -4.1345084419E+00 1.897E-04 0.018 +24 -4.1345084419E+00 1.897E-04 0.017 25 -4.1345084449E+00 1.495E-04 0.017 26 -4.1345084450E+00 9.000E-05 0.017 27 -4.1345084430E+00 8.113E-05 0.017 28 -4.1345084463E+00 4.879E-05 0.017 -29 -4.1345084441E+00 4.226E-05 0.018 -30 -4.1345084435E+00 2.256E-05 0.017 +29 -4.1345084441E+00 4.226E-05 0.016 +30 -4.1345084435E+00 2.256E-05 0.016 31 -4.1345084444E+00 1.540E-05 0.016 -32 -4.1345084463E+00 1.072E-05 0.017 -33 -4.1345084456E+00 7.506E-06 0.017 -34 -4.1345084460E+00 5.713E-06 0.016 -35 -4.1345084447E+00 3.522E-06 0.016 -36 -4.1345084451E+00 3.139E-06 0.016 +32 -4.1345084463E+00 1.072E-05 0.016 +33 -4.1345084456E+00 7.506E-06 0.016 +34 -4.1345084460E+00 5.713E-06 0.015 +35 -4.1345084447E+00 3.522E-06 0.015 +36 -4.1345084451E+00 3.139E-06 0.015 37 -4.1345084447E+00 2.300E-06 0.015 -38 -4.1345084442E+00 1.667E-06 0.016 -39 -4.1345084486E+00 1.222E-06 0.015 -40 -4.1345084480E+00 8.836E-07 0.015 +38 -4.1345084442E+00 1.667E-06 0.015 +39 -4.1345084486E+00 1.222E-06 0.014 +40 -4.1345084480E+00 8.836E-07 0.014 Total number of SCF: 40 ==================================================================== Energy and force calculation @@ -163,10 +164,10 @@ Fermi level : 2.6123457647E-01 (Ha) DFT-D3 correction : -4.7245060404E-02 (Ha) RMS force : 4.4821108036E-07 (Ha/Bohr) Maximum force : 7.3000229985E-07 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.033 (sec) Pressure : 5.5226158931E+01 (GPa) Maximum stress : 5.5226190348E+01 (GPa) -Time for stress calculation : 0.048 (sec) +Time for stress calculation : 0.047 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -180,17 +181,17 @@ Mesh spacing : 0.3762 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2056103975E+00 3.334E-01 0.019 +1 -4.2056103975E+00 3.334E-01 0.020 2 -4.1908126955E+00 2.575E-01 0.016 -3 -4.1666011782E+00 4.991E-02 0.016 -4 -4.1683103119E+00 3.284E-02 0.016 +3 -4.1666011782E+00 4.991E-02 0.015 +4 -4.1683103119E+00 3.284E-02 0.015 5 -4.1681366525E+00 8.754E-03 0.015 -6 -4.1681971140E+00 3.297E-03 0.016 -7 -4.1681954326E+00 7.569E-04 0.016 +6 -4.1681971140E+00 3.297E-03 0.015 +7 -4.1681954326E+00 7.569E-04 0.015 8 -4.1681955978E+00 2.324E-04 0.015 -9 -4.1681955931E+00 5.041E-05 0.015 -10 -4.1681955963E+00 1.380E-05 0.015 -11 -4.1681956026E+00 9.371E-06 0.014 +9 -4.1681955931E+00 5.041E-05 0.014 +10 -4.1681955963E+00 1.380E-05 0.014 +11 -4.1681956026E+00 9.371E-06 0.013 12 -4.1681956044E+00 7.131E-07 0.014 Total number of SCF: 12 ==================================================================== @@ -225,15 +226,15 @@ Mesh spacing : 0.367825 (Bohr) Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1720480490E+00 4.217E-02 0.018 2 -4.1719041247E+00 3.145E-02 0.015 -3 -4.1716580664E+00 4.302E-03 0.015 -4 -4.1716567750E+00 3.565E-03 0.016 -5 -4.1716578597E+00 7.185E-04 0.015 -6 -4.1716580642E+00 4.770E-04 0.015 -7 -4.1716582188E+00 8.550E-05 0.014 +3 -4.1716580664E+00 4.302E-03 0.014 +4 -4.1716567750E+00 3.565E-03 0.015 +5 -4.1716578597E+00 7.185E-04 0.014 +6 -4.1716580642E+00 4.770E-04 0.014 +7 -4.1716582188E+00 8.550E-05 0.013 8 -4.1716582192E+00 2.555E-05 0.014 -9 -4.1716582077E+00 7.067E-06 0.015 +9 -4.1716582077E+00 7.067E-06 0.013 10 -4.1716582165E+00 2.640E-06 0.014 -11 -4.1716582114E+00 5.949E-07 0.014 +11 -4.1716582114E+00 5.949E-07 0.013 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -248,10 +249,10 @@ Fermi level : 1.2592251352E-01 (Ha) DFT-D3 correction : -4.1862420856E-02 (Ha) RMS force : 1.1188477215E-11 (Ha/Bohr) Maximum force : 1.6574328429E-11 (Ha/Bohr) -Time for force calculation : 0.020 (sec) +Time for force calculation : 0.022 (sec) Pressure : -5.4731470721E+00 (GPa) Maximum stress : 5.4731470727E+00 (GPa) -Time for stress calculation : 0.026 (sec) +Time for stress calculation : 0.027 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -267,15 +268,15 @@ Mesh spacing : 0.357549 (Bohr) Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1744092632E+00 5.091E-02 0.017 2 -4.1741957913E+00 3.779E-02 0.015 -3 -4.1738268374E+00 5.316E-03 0.016 -4 -4.1738240804E+00 4.224E-03 0.014 -5 -4.1738266239E+00 8.467E-04 0.014 +3 -4.1738268374E+00 5.316E-03 0.013 +4 -4.1738240804E+00 4.224E-03 0.018 +5 -4.1738266239E+00 8.467E-04 0.013 6 -4.1738270118E+00 5.237E-04 0.014 -7 -4.1738272578E+00 9.790E-05 0.014 -8 -4.1738272576E+00 2.415E-05 0.014 +7 -4.1738272578E+00 9.790E-05 0.013 +8 -4.1738272576E+00 2.415E-05 0.013 9 -4.1738272452E+00 7.428E-06 0.014 -10 -4.1738272510E+00 2.809E-06 0.038 -11 -4.1738272473E+00 6.672E-07 0.013 +10 -4.1738272510E+00 2.809E-06 0.014 +11 -4.1738272473E+00 6.672E-07 0.012 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -290,7 +291,7 @@ Fermi level : 1.4740430625E-01 (Ha) DFT-D3 correction : -3.8013150393E-02 (Ha) RMS force : 1.7993965763E-12 (Ha/Bohr) Maximum force : 2.8021619143E-12 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +Time for force calculation : 0.025 (sec) Pressure : -1.6283817890E+00 (GPa) Maximum stress : 1.6283817890E+00 (GPa) Time for stress calculation : 0.033 (sec) @@ -307,15 +308,15 @@ Mesh spacing : 0.353319 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1740210384E+00 2.068E-02 0.017 +1 -4.1740210384E+00 2.068E-02 0.018 2 -4.1739830642E+00 1.534E-02 0.015 -3 -4.1739199923E+00 2.218E-03 0.014 -4 -4.1739196952E+00 1.743E-03 0.015 -5 -4.1739205412E+00 3.603E-04 0.014 -6 -4.1739206294E+00 2.035E-04 0.015 -7 -4.1739206768E+00 3.694E-05 0.014 +3 -4.1739199923E+00 2.218E-03 0.013 +4 -4.1739196952E+00 1.743E-03 0.014 +5 -4.1739205412E+00 3.603E-04 0.013 +6 -4.1739206294E+00 2.035E-04 0.014 +7 -4.1739206768E+00 3.694E-05 0.017 8 -4.1739206726E+00 8.882E-06 0.014 -9 -4.1739206605E+00 2.532E-06 0.014 +9 -4.1739206605E+00 2.532E-06 0.013 10 -4.1739206656E+00 9.267E-07 0.013 Total number of SCF: 10 ==================================================================== @@ -331,7 +332,7 @@ Fermi level : 1.5679119426E-01 (Ha) DFT-D3 correction : -3.7988061740E-02 (Ha) RMS force : 3.6181939269E-12 (Ha/Bohr) Maximum force : 5.2256248247E-12 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Time for force calculation : 0.020 (sec) Pressure : 7.9333146764E-01 (GPa) Maximum stress : 7.9333146907E-01 (GPa) Time for stress calculation : 0.033 (sec) @@ -348,15 +349,15 @@ Mesh spacing : 0.354716 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739594520E+00 6.788E-03 0.018 -2 -4.1739551974E+00 5.043E-03 0.015 -3 -4.1739482914E+00 7.335E-04 0.014 +1 -4.1739594520E+00 6.788E-03 0.017 +2 -4.1739551974E+00 5.043E-03 0.014 +3 -4.1739482914E+00 7.335E-04 0.013 4 -4.1739482938E+00 5.851E-04 0.014 -5 -4.1739484139E+00 1.249E-04 0.014 -6 -4.1739484115E+00 6.757E-05 0.014 +5 -4.1739484139E+00 1.249E-04 0.013 +6 -4.1739484115E+00 6.757E-05 0.013 7 -4.1739484303E+00 1.168E-05 0.013 -8 -4.1739484275E+00 3.068E-06 0.014 -9 -4.1739484321E+00 8.873E-07 0.014 +8 -4.1739484275E+00 3.068E-06 0.012 +9 -4.1739484321E+00 8.873E-07 0.013 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -371,7 +372,7 @@ Fermi level : 1.5365428565E-01 (Ha) DFT-D3 correction : -3.7933578747E-02 (Ha) RMS force : 2.7010829162E-12 (Ha/Bohr) Maximum force : 4.3726498743E-12 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Time for force calculation : 0.022 (sec) Pressure : -8.0855924334E-02 (GPa) Maximum stress : 8.0855924695E-02 (GPa) Time for stress calculation : 0.033 (sec) @@ -388,14 +389,14 @@ Mesh spacing : 0.354587 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739484966E+00 6.271E-04 0.017 +1 -4.1739484966E+00 6.271E-04 0.018 2 -4.1739484458E+00 4.657E-04 0.014 -3 -4.1739483945E+00 6.757E-05 0.014 +3 -4.1739483945E+00 6.757E-05 0.013 4 -4.1739484035E+00 5.374E-05 0.014 -5 -4.1739484091E+00 1.138E-05 0.013 -6 -4.1739484003E+00 6.242E-06 0.013 -7 -4.1739483945E+00 1.107E-06 0.043 -8 -4.1739484002E+00 2.788E-07 0.013 +5 -4.1739484091E+00 1.138E-05 0.012 +6 -4.1739484003E+00 6.242E-06 0.014 +7 -4.1739483945E+00 1.107E-06 0.013 +8 -4.1739484002E+00 2.788E-07 0.012 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -410,7 +411,7 @@ Fermi level : 1.5394168394E-01 (Ha) DFT-D3 correction : -3.7936758564E-02 (Ha) RMS force : 2.0467018855E-12 (Ha/Bohr) Maximum force : 3.1438479684E-12 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.020 (sec) Pressure : -3.3167199436E-03 (GPa) Maximum stress : 3.3167201565E-03 (GPa) Time for stress calculation : 0.033 (sec) @@ -428,9 +429,9 @@ Mesh spacing : 0.354581 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1739483881E+00 2.673E-05 0.016 -2 -4.1739483794E+00 1.984E-05 0.014 +2 -4.1739483794E+00 1.984E-05 0.013 3 -4.1739483781E+00 2.876E-06 0.013 -4 -4.1739483838E+00 2.280E-06 0.015 +4 -4.1739483838E+00 2.280E-06 0.013 5 -4.1739483949E+00 4.842E-07 0.013 Total number of SCF: 5 ==================================================================== @@ -446,14 +447,14 @@ Fermi level : 1.5395406397E-01 (Ha) DFT-D3 correction : -3.7936899875E-02 (Ha) RMS force : 2.0283224512E-12 (Ha/Bohr) Maximum force : 3.0694734267E-12 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +Time for force calculation : 0.022 (sec) Pressure : -5.4086381060E-05 (GPa) Maximum stress : 5.4086383118E-05 (GPa) -Time for stress calculation : 0.036 (sec) +Time for stress calculation : 0.033 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.692 sec +Total walltime : 5.710 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt index 708a7e6e..fc482284 100644 --- a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt +++ b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt @@ -89,7 +89,7 @@ -1.3124254989E+00 -3.3792567894E+01 -1.3124151689E+00 -3.6003901863E+00 -1.3124151689E+00 -3.2270014709E+01 :RELAXSTEP: 4 -:E(Ha): -3.326277556272896E+01 +:E(Ha): -3.326277556272451E+01 :R(Bohr): 9.766263936298007 0.196719380457444 9.766260120755321 2.442857142857143 2.442857142857143 2.442857142857143 @@ -100,7 +100,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000482710326677 0.001975125082797 0.000481782142203 + 0.000482710318294 0.001975125089137 0.000481782149177 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2146231914E+01 1.5356548785E-01 -3.6935706029E+00 - 1.5356548785E-01 -3.3887613451E+01 1.5355196786E-01 - -3.6935706029E+00 1.5355196786E-01 -3.2146268683E+01 + -3.2146231914E+01 1.5356548791E-01 -3.6935706023E+00 + 1.5356548791E-01 -3.3887613451E+01 1.5355196777E-01 + -3.6935706023E+00 1.5355196777E-01 -3.2146268682E+01 :RELAXSTEP: 5 -:E(Ha): -3.326279982485613E+01 +:E(Ha): -3.326279982485862E+01 :R(Bohr): - 9.768330916547612 0.207047733032516 9.768322273286934 + 9.768330916478622 0.207047733075512 9.768322273302063 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -130,7 +130,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000301023415945 0.002409423747395 0.000300225936758 + 0.000301023420686 0.002409423747849 0.000300225945317 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.1973906881E+01 9.4315027670E-02 -3.9160357678E+00 - 9.4315027670E-02 -3.3892621355E+01 9.4287671410E-02 - -3.9160357678E+00 9.4287671410E-02 -3.1973906154E+01 + -3.1973906880E+01 9.4315028200E-02 -3.9160357690E+00 + 9.4315028200E-02 -3.3892621355E+01 9.4287672209E-02 + -3.9160357690E+00 9.4287672209E-02 -3.1973906153E+01 :RELAXSTEP: 6 -:E(Ha): -3.326386686595306E+01 +:E(Ha): -3.326386686594702E+01 :R(Bohr): - 0.021509378177013 0.404005068117741 0.021435545314191 + 0.021509378474597 0.404005068030358 0.021435546008105 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -160,7 +160,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.003633350530861 0.008023993220110 -0.003649401177286 + -0.003633350611436 0.008023993208460 -0.003649401273411 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9012137281E+01 -8.6612156751E-01 -8.2645730607E+00 - -8.6612156751E-01 -3.3807502690E+01 -8.6585810472E-01 - -8.2645730607E+00 -8.6585810472E-01 -2.9011865037E+01 + -2.9012137282E+01 -8.6612158658E-01 -8.2645730598E+00 + -8.6612158658E-01 -3.3807502690E+01 -8.6585812551E-01 + -8.2645730598E+00 -8.6585812551E-01 -2.9011865039E+01 :RELAXSTEP: 7 -:E(Ha): -3.326457144446665E+01 +:E(Ha): -3.326457144443737E+01 :R(Bohr): - 9.716721941492569 0.572322638131477 9.716311417691795 + 9.716721940561152 0.572322636781202 9.716311416832561 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -190,7 +190,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.013503794802272 0.005423012817920 0.013415585384596 + 0.013503794854275 0.005423012783661 0.013415585721725 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -205,13 +205,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7519921747E+01 2.5207654005E+00 -1.1538349497E+01 - 2.5207654005E+00 -3.3580132560E+01 2.5236278817E+00 - -1.1538349497E+01 2.5236278817E+00 -2.7521134066E+01 + -2.7519921755E+01 2.5207654415E+00 -1.1538349478E+01 + 2.5207654415E+00 -3.3580132563E+01 2.5236279186E+00 + -1.1538349478E+01 2.5236279186E+00 -2.7521134075E+01 :RELAXSTEP: 8 -:E(Ha): -3.326524602543277E+01 +:E(Ha): -3.326524602545530E+01 :R(Bohr): - 0.033834533231230 0.607880040313616 0.032845641308187 + 0.033834529988924 0.607880037673746 0.032845640024886 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -220,7 +220,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.008641455105190 0.005315861894452 -0.008852814032444 + -0.008641454682842 0.005315862045171 -0.008852813203828 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -235,13 +235,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7353297394E+01 -1.5647526201E+00 -1.2047362798E+01 - -1.5647526201E+00 -3.3475046963E+01 -1.5572715268E+00 - -1.2047362798E+01 -1.5572715268E+00 -2.7351326098E+01 + -2.7353297400E+01 -1.5647525047E+00 -1.2047362750E+01 + -1.5647525047E+00 -3.3475046974E+01 -1.5572714262E+00 + -1.2047362750E+01 -1.5572714262E+00 -2.7351326107E+01 :RELAXSTEP: 9 -:E(Ha): -3.326553581733262E+01 +:E(Ha): -3.326553581732980E+01 :R(Bohr): - 0.003418585133856 0.608010955620418 0.002252074316651 + 0.003418584199701 0.608010954383728 0.002252075501809 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -250,7 +250,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.000615999633712 0.005855567392942 -0.000867207771003 + -0.000615999888446 0.005855567400578 -0.000867207587685 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -265,13 +265,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7338787990E+01 -1.3707316031E-01 -1.2007929313E+01 - -1.3707316031E-01 -3.3479078105E+01 -1.2819284503E-01 - -1.2007929313E+01 -1.2819284503E-01 -2.7338600444E+01 + -2.7338787996E+01 -1.3707315815E-01 -1.2007929295E+01 + -1.3707315815E-01 -3.3479078110E+01 -1.2819285853E-01 + -1.2007929295E+01 -1.2819285853E-01 -2.7338600450E+01 :RELAXSTEP: 10 -:E(Ha): -3.326561749784890E+01 +:E(Ha): -3.326561749784499E+01 :R(Bohr): - 0.000363111293244 0.622116085865840 9.770033480899967 + 0.000363109252511 0.622116085250410 9.770033482003329 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -280,7 +280,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000329076229055 0.005423766961179 -0.000051288538086 + 0.000329076013830 0.005423766983704 -0.000051288074505 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -295,13 +295,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7294854118E+01 1.7535345637E-02 -1.2232427865E+01 - 1.7535345637E-02 -3.3423189099E+01 3.1270785897E-02 - -1.2232427865E+01 3.1270785897E-02 -2.7294835303E+01 + -2.7294854120E+01 1.7535380054E-02 -1.2232427856E+01 + 1.7535380054E-02 -3.3423189102E+01 3.1270795714E-02 + -1.2232427856E+01 3.1270795714E-02 -2.7294835304E+01 :RELAXSTEP: 11 -:E(Ha): -3.326606401661388E+01 +:E(Ha): -3.326606401651761E+01 :R(Bohr): - 0.000366173868540 0.767375712771855 9.754144361512816 + 0.000366155339114 0.767375705204711 9.754144378031150 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -310,7 +310,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.004859682831876 0.000908524742020 0.000959892758505 + 0.004859679326719 0.000908524942801 0.000959896925945 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -325,13 +325,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7298537279E+01 3.4104173646E-01 -1.4475135710E+01 - 3.4104173646E-01 -3.2466688560E+01 4.9830082016E-01 - -1.4475135710E+01 4.9830082016E-01 -2.7303227354E+01 + -2.7298537259E+01 3.4104194090E-01 -1.4475135612E+01 + 3.4104194090E-01 -3.2466688637E+01 4.9830071358E-01 + -1.4475135612E+01 4.9830071358E-01 -2.7303227325E+01 :RELAXSTEP: 12 -:E(Ha): -3.326654781947544E+01 +:E(Ha): -3.326654781734688E+01 :R(Bohr): - 0.043484668430726 0.829517762912384 9.722991169241192 + 0.043484569001466 0.829517618752522 9.722991289255676 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -340,7 +340,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.011062714127024 -0.000500468982295 -0.009193902906016 + 0.011062686121999 -0.000500466137556 -0.009193883103376 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -355,13 +355,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7543903620E+01 -2.8100535713E-01 -1.5323949143E+01 - -2.8100535713E-01 -3.1796919817E+01 5.2900860078E-01 - -1.5323949143E+01 5.2900860078E-01 -2.7548346604E+01 + -2.7543902834E+01 -2.8100494241E-01 -1.5323947417E+01 + -2.8100494241E-01 -3.1796921659E+01 5.2900715518E-01 + -1.5323947417E+01 5.2900715518E-01 -2.7548345795E+01 :RELAXSTEP: 13 -:E(Ha): -3.327336062176318E+01 +:E(Ha): -3.327336061391978E+01 :R(Bohr): - 0.197206898428438 0.822563483237464 9.595237053852554 + 0.197206775901490 0.822563362047102 9.595237144824033 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -370,7 +370,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 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:RELAXSTEP: 15 -:E(Ha): -3.330286730349090E+01 +:E(Ha): -3.330286728942576E+01 :R(Bohr): - 0.468317149318042 0.834096184314187 9.302713607137886 + 0.468317044673026 0.834096075093251 9.302713712564675 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -430,7 +430,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.061198336990200 0.011222412438906 -0.061063619151130 + 0.061198330126511 0.011222411423159 -0.061063612559527 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -445,13 +445,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9682149379E+01 -7.0964811079E-01 -8.6925663007E+00 - -7.0964811079E-01 -2.7745522443E+01 7.2382114208E-01 - -8.6925663007E+00 7.2382114208E-01 -2.9679178238E+01 + -2.9682148637E+01 -7.0964842839E-01 -8.6925662457E+00 + -7.0964842839E-01 -2.7745523964E+01 7.2382143329E-01 + -8.6925662457E+00 7.2382143329E-01 -2.9679177505E+01 :RELAXSTEP: 16 -:E(Ha): -3.332085045625362E+01 +:E(Ha): -3.332085044057819E+01 :R(Bohr): - 0.608716275189030 0.859842258048811 9.162623546313023 + 0.608716170203766 0.859842149322736 9.162623651489762 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -460,7 +460,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.063385821635778 0.021675279919017 -0.063358071368097 + 0.063385816976714 0.021675277813742 -0.063358066771978 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -475,13 +475,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9844310384E+01 1.0549584845E-01 -6.5373270998E+00 - 1.0549584845E-01 -2.7117208926E+01 -1.0270484701E-01 - -6.5373270998E+00 -1.0270484701E-01 -2.9843118424E+01 + -2.9844310057E+01 1.0549563194E-01 -6.5373270823E+00 + 1.0549563194E-01 -2.7117209985E+01 -1.0270463639E-01 + -6.5373270823E+00 -1.0270463639E-01 -2.9843118100E+01 :RELAXSTEP: 17 -:E(Ha): -3.333958232121048E+01 +:E(Ha): -3.333958230433100E+01 :R(Bohr): - 0.746204666422200 0.906857494085637 9.025195347399858 + 0.746204561554027 0.906857384288884 9.025195452327452 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -490,7 +490,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 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2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -520,7 +520,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.062339428492276 0.043033710163115 -0.062336540515018 + 0.062339426016460 0.043033708512185 -0.062336538063708 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -535,13 +535,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.8895117763E+01 1.2461276096E+00 -3.5973508252E+00 - 1.2461276096E+00 -2.6927542277E+01 -1.2458591268E+00 - -3.5973508252E+00 -1.2458591268E+00 -2.8894896511E+01 + -2.8895118112E+01 1.2461277256E+00 -3.5973509283E+00 + 1.2461277256E+00 -2.6927543033E+01 -1.2458592456E+00 + -3.5973509283E+00 -1.2458592456E+00 -2.8894896863E+01 :RELAXSTEP: 19 -:E(Ha): -3.337875144478512E+01 +:E(Ha): -3.337875142638783E+01 :R(Bohr): - 1.005895891707183 1.064155638819539 8.765527964243146 + 1.005895787035997 1.064155528238409 8.765528068969765 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -550,7 +550,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.061473021078989 0.049842606776692 -0.061472248945606 + 0.061473019867649 0.049842606277794 -0.061472247747628 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -565,13 +565,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.8061082400E+01 1.3532515120E+00 -2.6833181688E+00 - 1.3532515120E+00 -2.6729370856E+01 -1.3531377018E+00 - -2.6833181688E+00 -1.3531377018E+00 -2.8060990048E+01 + -2.8061082969E+01 1.3532517939E+00 -2.6833184002E+00 + 1.3532517939E+00 -2.6729371652E+01 -1.3531379850E+00 + -2.6833184002E+00 -1.3531379850E+00 -2.8060990619E+01 :RELAXSTEP: 20 -:E(Ha): -3.339883582009779E+01 +:E(Ha): -3.339883580164594E+01 :R(Bohr): - 1.128584220661924 1.163631897328503 8.642841176318159 + 1.128584115686431 1.163631787465140 8.642841281322442 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -580,7 +580,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.060033384538563 0.053218433426292 -0.060033554901832 + 0.060033385030895 0.053218434485759 -0.060033555393766 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -595,13 +595,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7123856671E+01 1.1715531097E+00 -1.9208483966E+00 - 1.1715531097E+00 -2.6279181382E+01 -1.1714898298E+00 - -1.9208483966E+00 -1.1714898298E+00 -2.7123807937E+01 + -2.7123857399E+01 1.1715535348E+00 -1.9208487691E+00 + 1.1715535348E+00 -2.6279182240E+01 -1.1714902555E+00 + -1.9208487691E+00 -1.1714902555E+00 -2.7123808666E+01 :RELAXSTEP: 21 -:E(Ha): -3.341861106619589E+01 +:E(Ha): -3.341861104831622E+01 :R(Bohr): - 1.248410162146592 1.269855275181675 8.523014894790377 + 1.248410056775677 1.269855166211328 8.523015000190879 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -610,7 +610,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 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8.404887489563441 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -640,7 +640,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.052589162588042 0.050309096053812 -0.052589166244438 + 0.052589167412592 0.050309101104231 -0.052589171066410 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -655,13 +655,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.5097525570E+01 2.2747570121E-01 -4.7181822951E-01 - 2.2747570121E-01 -2.4793290772E+01 -2.2740250568E-01 - -4.7181822951E-01 -2.2740250568E-01 -2.5097458442E+01 + -2.5097526458E+01 2.2747629396E-01 -4.7181879502E-01 + 2.2747629396E-01 -2.4793291695E+01 -2.2740309864E-01 + -4.7181879502E-01 -2.2740309864E-01 -2.5097459330E+01 :RELAXSTEP: 23 -:E(Ha): -3.345425373116852E+01 +:E(Ha): -3.345425371667723E+01 :R(Bohr): - 1.483674918420143 1.491878305502492 8.287749258309699 + 1.483674812352253 1.491878198000314 8.287749364397101 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -670,7 +670,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.045768745703983 0.044474327541342 -0.045769103088964 + 0.045768752717326 0.044474334663217 -0.045769110106275 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -685,13 +685,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 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1.833533882407649 7.938989667303317 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -760,7 +760,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.014362984369422 0.014225671103712 -0.014362796086609 + 0.014362995688837 0.014225682361084 -0.014362807403355 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -775,13 +775,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.1469348967E+01 -1.8500183802E+00 1.8337856333E+00 - -1.8500183802E+00 -2.1455249158E+01 1.8500489389E+00 - 1.8337856333E+00 1.8500489389E+00 -2.1469340587E+01 + -2.1469349583E+01 -1.8500181144E+00 1.8337853570E+00 + -1.8500181144E+00 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:STRESS: - -2.1095031749E+01 -1.9884961101E+00 1.9822821168E+00 - -1.9884961101E+00 -2.1090237538E+01 1.9885154015E+00 - 1.9822821168E+00 1.9885154015E+00 -2.1095040163E+01 + -2.1095031972E+01 -1.9884960430E+00 1.9822820452E+00 + -1.9884960430E+00 -2.1090237757E+01 1.9885153342E+00 + 1.9822820452E+00 1.9885153342E+00 -2.1095040386E+01 :RELAXSTEP: 28 -:E(Ha): -3.348931628571823E+01 +:E(Ha): -3.348931628566724E+01 :R(Bohr): - 1.966132904282908 1.966065410154669 7.805293803191040 + 1.966132906705754 1.966065412531277 7.805293800772733 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -820,7 +820,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.000099265331501 -0.000091171663675 0.000099302396617 + -0.000099265636349 -0.000091171969166 0.000099302695348 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -835,13 +835,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.0816536158E+01 -2.0502098955E+00 2.0512492810E+00 - -2.0502098955E+00 -2.0817111857E+01 2.0502409051E+00 - 2.0512492810E+00 2.0502409051E+00 -2.0816534853E+01 + -2.0816536147E+01 -2.0502098956E+00 2.0512492815E+00 + -2.0502098956E+00 -2.0817111848E+01 2.0502409051E+00 + 2.0512492815E+00 2.0502409051E+00 -2.0816534842E+01 :RELAXSTEP: 29 -:E(Ha): -3.353310547243015E+01 +:E(Ha): -3.353310547237852E+01 :R(Bohr): - 2.167661526971907 2.167587114695523 8.605336418018123 + 2.167661529643095 2.167587117315733 8.605336415351941 2.693250000000000 2.693250000000000 2.693250000000000 0.000000000000000 5.386500000000001 5.386500000000001 2.693250000000000 8.079750000000002 8.079750000000002 @@ -850,7 +850,7 @@ 5.386500000000001 5.386500000000001 0.000000000000000 8.079750000000002 8.079750000000002 2.693250000000000 :F(Ha/Bohr): - -0.007457283083895 -0.007454804523631 0.007457562580169 + -0.007457283262865 -0.007454804668955 0.007457562691528 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -865,13 +865,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 6.1291923129E+00 -2.0530250048E+00 2.0533378080E+00 - -2.0530250048E+00 6.1289452718E+00 2.0530276035E+00 - 2.0533378080E+00 2.0530276035E+00 6.1292112084E+00 + 6.1291923162E+00 -2.0530250042E+00 2.0533378075E+00 + -2.0530250042E+00 6.1289452734E+00 2.0530276029E+00 + 2.0533378075E+00 2.0530276029E+00 6.1292112087E+00 :RELAXSTEP: 30 -:E(Ha): -3.353316925871611E+01 +:E(Ha): -3.353316925859937E+01 :R(Bohr): - 2.164774491881754 2.164701039162675 8.608223561313306 + 2.164774494539881 2.164701041782831 8.608223558634009 2.693250000000000 2.693250000000000 2.693250000000000 0.000000000000000 5.386500000000001 5.386500000000001 2.693250000000000 8.079750000000002 8.079750000000002 @@ -880,7 +880,7 @@ 5.386500000000001 5.386500000000001 0.000000000000000 8.079750000000002 8.079750000000002 2.693250000000000 :F(Ha/Bohr): - -0.007289482339109 -0.007286374999169 0.007289460589586 + -0.007289482564084 -0.007286375076933 0.007289460821266 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -895,13 +895,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 6.1273183732E+00 -2.0535996271E+00 2.0538933450E+00 - -2.0535996271E+00 6.1270404760E+00 2.0536064237E+00 - 2.0538933450E+00 2.0536064237E+00 6.1273245580E+00 + 6.1273183776E+00 -2.0535996283E+00 2.0538933394E+00 + -2.0535996283E+00 6.1270404725E+00 2.0536064241E+00 + 2.0538933394E+00 2.0536064241E+00 6.1273245631E+00 :RELAXSTEP: 31 -:E(Ha): -3.353419169873855E+01 +:E(Ha): -3.353419169877991E+01 :R(Bohr): - 2.102187990812984 2.102141217290785 8.670809875643636 + 2.102187979278261 2.102141206987248 8.670809887214723 2.693250000000000 2.693250000000000 2.693250000000000 0.000000000000000 5.386500000000001 5.386500000000001 2.693250000000000 8.079750000000002 8.079750000000002 @@ -910,7 +910,7 @@ 5.386500000000001 5.386500000000001 0.000000000000000 8.079750000000002 8.079750000000002 2.693250000000000 :F(Ha/Bohr): - -0.003586086704213 -0.003583301822161 0.003585433056064 + -0.003586085890933 -0.003583301128586 0.003585432279590 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -925,13 +925,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 6.0738833523E+00 -2.0562165690E+00 2.0564058784E+00 - -2.0562165690E+00 6.0736441588E+00 2.0562347716E+00 - 2.0564058784E+00 2.0562347716E+00 6.0738551025E+00 + 6.0738833389E+00 -2.0562165695E+00 2.0564058677E+00 + -2.0562165695E+00 6.0736441534E+00 2.0562347739E+00 + 2.0564058677E+00 2.0562347739E+00 6.0738550908E+00 :RELAXSTEP: 32 -:E(Ha): -3.353450955671196E+01 +:E(Ha): -3.353450955672889E+01 :R(Bohr): - 2.041594510512781 2.041594452965586 8.731392485223532 + 2.041594514718031 2.041594456424899 8.731392481670301 2.693250000000000 2.693250000000000 2.693250000000000 0.000000000000000 5.386500000000001 5.386500000000001 2.693250000000000 8.079750000000002 8.079750000000002 @@ -940,7 +940,7 @@ 5.386500000000001 5.386500000000001 0.000000000000000 8.079750000000002 8.079750000000002 2.693250000000000 :F(Ha/Bohr): - 0.000101982543895 0.000103230671531 -0.000102586747502 + 0.000101982311313 0.000103230215008 -0.000102586078654 -0.000000000000000 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2.641277618569238 7.923832855707715 - 5.282555237138476 5.282555237138476 0.000000000000000 - 7.923832855707715 7.923832855707715 2.641277618569238 + 2.002197307280321 2.002197250112087 8.562900414151233 + 2.641277618527244 2.641277618527244 2.641277618527244 + 0.000000000000000 5.282555237054487 5.282555237054487 + 2.641277618527244 7.923832855581733 7.923832855581733 + 5.282555237054487 0.000000000000000 5.282555237054487 + 7.923832855581733 2.641277618527244 7.923832855581733 + 5.282555237054487 5.282555237054487 0.000000000000000 + 7.923832855581733 7.923832855581733 2.641277618527244 :F(Ha/Bohr): - 0.001501917070482 0.001502118337036 -0.001501198985285 + 0.001501916747110 0.001502118064444 -0.001501198804610 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -979,28 +979,28 @@ -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 :CELL: 1.0565110474E+01 1.0565110474E+01 1.0565110474E+01 -:VOLUME: 1.1792941057E+03 +:VOLUME: 1.1792941056E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 2.8908400675E+00 -2.0905265494E+00 2.0905943539E+00 - -2.0905265494E+00 2.8908288639E+00 2.0905971619E+00 - 2.0905943539E+00 2.0905971619E+00 2.8909137813E+00 + 2.8908400780E+00 -2.0905265524E+00 2.0905943584E+00 + -2.0905265524E+00 2.8908288696E+00 2.0905971610E+00 + 2.0905943584E+00 2.0905971610E+00 2.8909137843E+00 :RELAXSTEP: 34 -:E(Ha): -3.354547296381393E+01 +:E(Ha): -3.354547296382147E+01 :R(Bohr): - 2.005084385588453 2.005084716039384 8.560014715721579 - 2.641277618569238 2.641277618569238 2.641277618569238 - 0.000000000000000 5.282555237138476 5.282555237138476 - 2.641277618569238 7.923832855707715 7.923832855707715 - 5.282555237138476 0.000000000000000 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-0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 :CELL: 1.0565110474E+01 1.0565110474E+01 1.0565110474E+01 -:VOLUME: 1.1792941057E+03 +:VOLUME: 1.1792941056E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 2.9161014261E+00 -2.0985539128E+00 2.0986130644E+00 - -2.0985539128E+00 2.9161261170E+00 2.0985914264E+00 - 2.0986130644E+00 2.0985914264E+00 2.9161242271E+00 + 2.9161014295E+00 -2.0985539108E+00 2.0986130727E+00 + -2.0985539108E+00 2.9161261070E+00 2.0985914242E+00 + 2.0986130727E+00 2.0985914242E+00 2.9161242305E+00 :RELAXSTEP: 36 -:E(Ha): -3.354551014220706E+01 +:E(Ha): -3.354551014222491E+01 :R(Bohr): - 2.024109290254219 2.024107924572530 8.540994646213935 - 2.641277618569238 2.641277618569238 2.641277618569238 - 0.000000000000000 5.282555237138476 5.282555237138476 - 2.641277618569238 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-0.000000225701565 -0.000000153243903 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -1189,28 +1189,28 @@ 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 :CELL: 1.0384102929E+01 1.0384102929E+01 1.0384102929E+01 -:VOLUME: 1.1197135990E+03 +:VOLUME: 1.1197135991E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.9384550102E-01 -2.1458072412E+00 2.1458334125E+00 - -2.1458072412E+00 -5.9376584866E-01 2.1458355128E+00 - 2.1458334125E+00 2.1458355128E+00 -5.9383826674E-01 + -5.9384550388E-01 -2.1458072397E+00 2.1458334064E+00 + -2.1458072397E+00 -5.9376584391E-01 2.1458355160E+00 + 2.1458334064E+00 2.1458355160E+00 -5.9383826578E-01 :RELAXSTEP: 41 -:E(Ha): -3.354813604523234E+01 +:E(Ha): -3.354813604520387E+01 :R(Bohr): - 2.015944531286334 2.015946335003992 8.399056419615262 - 2.603751157861163 2.603751157861163 2.603751157861163 - 0.000000000000000 5.207502315722325 5.207502315722325 - 2.603751157861163 7.811253473583490 7.811253473583490 - 5.207502315722325 0.000000000000000 5.207502315722325 - 7.811253473583490 2.603751157861163 7.811253473583490 - 5.207502315722325 5.207502315722325 0.000000000000000 - 7.811253473583490 7.811253473583490 2.603751157861163 + 2.015944528746165 2.015946333768170 8.399056421692226 + 2.603751157908221 2.603751157908221 2.603751157908221 + 0.000000000000000 5.207502315816441 5.207502315816441 + 2.603751157908221 7.811253473724662 7.811253473724662 + 5.207502315816441 0.000000000000000 5.207502315816441 + 7.811253473724662 2.603751157908221 7.811253473724662 + 5.207502315816441 5.207502315816441 0.000000000000000 + 7.811253473724662 7.811253473724662 2.603751157908221 :F(Ha/Bohr): - -0.000273254668615 -0.000272629226554 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-2.1422861536E+00 8.0348749311E-02 2.1423079292E+00 + 2.1422849160E+00 2.1423079292E+00 8.0347933413E-02 :RELAXSTEP: 42 -:E(Ha): -3.354813766221476E+01 +:E(Ha): -3.354813766222226E+01 :R(Bohr): - 2.015233508830940 2.015235311912428 8.396094077335610 - 2.602832816352870 2.602832816352870 2.602832816352870 - 0.000000000000000 5.205665632705740 5.205665632705740 - 2.602832816352870 7.808498449058611 7.808498449058611 - 5.205665632705740 0.000000000000000 5.205665632705740 - 7.808498449058611 2.602832816352870 7.808498449058611 - 5.205665632705740 5.205665632705740 0.000000000000000 - 7.808498449058611 7.808498449058611 2.602832816352870 + 2.015233501542778 2.015235305928149 8.396094059626483 + 2.602832810266347 2.602832810266347 2.602832810266347 + 0.000000000000000 5.205665620532694 5.205665620532694 + 2.602832810266347 7.808498430799042 7.808498430799042 + 5.205665620532694 0.000000000000000 5.205665620532694 + 7.808498430799042 2.602832810266347 7.808498430799042 + 5.205665620532694 5.205665620532694 0.000000000000000 + 7.808498430799042 7.808498430799042 2.602832810266347 :F(Ha/Bohr): - -0.000241429587788 -0.000240832343869 0.000240470323200 + -0.000241429167778 -0.000240831978464 0.000240469954311 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -1248,13 +1248,13 @@ -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -:CELL: 1.0411331265E+01 1.0411331265E+01 1.0411331265E+01 -:VOLUME: 1.1285447765E+03 +:CELL: 1.0411331241E+01 1.0411331241E+01 1.0411331241E+01 +:VOLUME: 1.1285447685E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.6815830530E-03 -2.1427571681E+00 2.1427550845E+00 - -2.1427571681E+00 1.6760540214E-03 2.1427785515E+00 - 2.1427550845E+00 2.1427785515E+00 1.6767608906E-03 + 1.6818102162E-03 -2.1427571698E+00 2.1427550813E+00 + -2.1427571698E+00 1.6762871542E-03 2.1427785571E+00 + 2.1427550813E+00 2.1427785571E+00 1.6770200041E-03 diff --git a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout index eb7286f0..3fbf0729 100644 --- a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout +++ b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:50:01 2023 * +* Start time: Mon Jun 24 20:08:25 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -99,6 +99,7 @@ Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 1.65 GB Estimated memory per processor : 17.58 MB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -112,44 +113,44 @@ Mesh spacing : 0.0948682 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0107129216E+00 9.079E-02 2.260 -2 -4.1127879986E+00 1.628E-01 0.766 -3 -4.1473411122E+00 8.356E-02 0.743 -4 -4.1525830060E+00 6.302E-02 0.711 -5 -4.1545890852E+00 5.036E-02 0.698 -6 -4.1562917472E+00 3.070E-02 0.711 -7 -4.1568664786E+00 2.028E-02 0.752 -8 -4.1572790056E+00 1.264E-02 0.715 -9 -4.1575114775E+00 5.250E-03 0.690 -10 -4.1575686882E+00 6.446E-03 0.692 -11 -4.1576354350E+00 4.501E-03 0.728 -12 -4.1576706592E+00 4.318E-03 0.684 -13 -4.1576778552E+00 5.506E-03 0.672 -14 -4.1576968743E+00 4.970E-03 0.696 -15 -4.1577201144E+00 2.978E-03 0.683 -16 -4.1577168801E+00 3.898E-03 0.766 -17 -4.1577270702E+00 3.050E-03 0.675 -18 -4.1577323562E+00 2.344E-03 0.669 -19 -4.1577371404E+00 1.588E-03 0.674 -20 -4.1577392158E+00 1.039E-03 0.659 -21 -4.1577405444E+00 4.928E-04 0.664 -22 -4.1577408891E+00 1.762E-04 0.670 -23 -4.1577409586E+00 1.806E-04 0.649 -24 -4.1577410103E+00 1.266E-04 0.655 -25 -4.1577410448E+00 8.448E-05 0.639 -26 -4.1577410548E+00 6.306E-05 0.617 -27 -4.1577410647E+00 4.618E-05 0.618 -28 -4.1577410763E+00 3.088E-05 0.616 -29 -4.1577410731E+00 1.374E-05 0.625 -30 -4.1577410773E+00 5.827E-06 0.592 -31 -4.1577410777E+00 8.029E-06 0.591 -32 -4.1577410794E+00 4.285E-06 0.592 -33 -4.1577410735E+00 3.515E-06 0.624 -34 -4.1577410812E+00 1.669E-06 0.570 -35 -4.1577410764E+00 1.499E-06 0.569 -36 -4.1577410822E+00 1.010E-06 0.555 -37 -4.1577410791E+00 1.155E-06 0.547 -38 -4.1577410794E+00 7.312E-07 0.586 +1 -4.0107129216E+00 9.079E-02 2.712 +2 -4.1127879986E+00 1.628E-01 0.840 +3 -4.1473411122E+00 8.356E-02 0.959 +4 -4.1525830060E+00 6.302E-02 0.877 +5 -4.1545890852E+00 5.036E-02 0.787 +6 -4.1562917472E+00 3.070E-02 0.805 +7 -4.1568664786E+00 2.028E-02 0.805 +8 -4.1572790056E+00 1.264E-02 0.797 +9 -4.1575114775E+00 5.250E-03 0.945 +10 -4.1575686882E+00 6.446E-03 0.785 +11 -4.1576354350E+00 4.501E-03 0.781 +12 -4.1576706592E+00 4.318E-03 0.776 +13 -4.1576778552E+00 5.506E-03 0.761 +14 -4.1576968743E+00 4.970E-03 0.769 +15 -4.1577201144E+00 2.978E-03 0.777 +16 -4.1577168801E+00 3.898E-03 0.769 +17 -4.1577270702E+00 3.050E-03 0.752 +18 -4.1577323562E+00 2.344E-03 0.790 +19 -4.1577371404E+00 1.588E-03 0.760 +20 -4.1577392158E+00 1.039E-03 0.752 +21 -4.1577405444E+00 4.928E-04 0.759 +22 -4.1577408891E+00 1.762E-04 0.743 +23 -4.1577409586E+00 1.806E-04 0.438 +24 -4.1577410103E+00 1.266E-04 0.717 +25 -4.1577410448E+00 8.448E-05 0.722 +26 -4.1577410548E+00 6.306E-05 0.710 +27 -4.1577410647E+00 4.618E-05 0.423 +28 -4.1577410763E+00 3.088E-05 0.709 +29 -4.1577410731E+00 1.374E-05 0.702 +30 -4.1577410773E+00 5.827E-06 0.683 +31 -4.1577410777E+00 8.029E-06 0.679 +32 -4.1577410794E+00 4.285E-06 0.668 +33 -4.1577410735E+00 3.515E-06 0.655 +34 -4.1577410812E+00 1.669E-06 0.777 +35 -4.1577410764E+00 1.499E-06 0.662 +36 -4.1577410822E+00 1.010E-06 0.646 +37 -4.1577410791E+00 1.155E-06 0.637 +38 -4.1577410794E+00 7.312E-07 0.639 Total number of SCF: 38 ==================================================================== Energy and force calculation @@ -163,30 +164,30 @@ Self and correction energy : -5.7507865964E+01 (Ha) Fermi level : 2.2455752739E-01 (Ha) RMS force : 1.4745093909E-03 (Ha/Bohr) Maximum force : 1.1796075127E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) +Time for force calculation : 0.090 (sec) Pressure : 3.2480782451E+01 (GPa) Maximum stress : 3.3407328224E+01 (GPa) -Time for stress calculation : 0.167 (sec) -Relax step time : 27.303 (sec) +Time for stress calculation : 0.143 (sec) +Relax step time : 32.567 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1577301691E+00 4.283E-03 0.732 -2 -4.1576318186E+00 1.075E-02 0.693 -3 -4.1577465398E+00 1.388E-03 0.686 -4 -4.1577480353E+00 5.112E-04 0.663 -5 -4.1577483151E+00 6.556E-05 0.655 -6 -4.1577483188E+00 6.084E-05 0.655 -7 -4.1577483266E+00 3.946E-05 0.616 -8 -4.1577483190E+00 1.536E-05 0.623 -9 -4.1577483246E+00 1.150E-05 0.616 -10 -4.1577483226E+00 3.248E-06 0.587 -11 -4.1577483249E+00 5.058E-06 0.575 -12 -4.1577483287E+00 1.802E-06 0.568 -13 -4.1577483190E+00 1.025E-06 0.561 -14 -4.1577483296E+00 1.537E-06 0.559 -15 -4.1577483196E+00 7.273E-07 0.573 +1 -4.1577301691E+00 4.283E-03 0.820 +2 -4.1576318186E+00 1.075E-02 0.792 +3 -4.1577465398E+00 1.388E-03 0.784 +4 -4.1577480353E+00 5.112E-04 0.752 +5 -4.1577483151E+00 6.556E-05 0.743 +6 -4.1577483188E+00 6.084E-05 0.433 +7 -4.1577483266E+00 3.946E-05 0.751 +8 -4.1577483190E+00 1.536E-05 0.711 +9 -4.1577483246E+00 1.150E-05 0.496 +10 -4.1577483226E+00 3.248E-06 0.676 +11 -4.1577483249E+00 5.058E-06 0.383 +12 -4.1577483287E+00 1.802E-06 0.660 +13 -4.1577483190E+00 1.025E-06 0.718 +14 -4.1577483296E+00 1.537E-06 0.651 +15 -4.1577483196E+00 7.273E-07 0.649 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -200,34 +201,34 @@ Self and correction energy : -5.7507866171E+01 (Ha) Fermi level : 2.2460896320E-01 (Ha) RMS force : 1.4237346904E-03 (Ha/Bohr) Maximum force : 1.1389877524E-02 (Ha/Bohr) -Time for force calculation : 0.119 (sec) +Time for force calculation : 0.111 (sec) Pressure : 3.2506046405E+01 (GPa) Maximum stress : 3.3443794296E+01 (GPa) -Time for stress calculation : 0.144 (sec) -Relax step time : 9.860 (sec) +Time for stress calculation : 0.142 (sec) +Relax step time : 13.431 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1550776246E+00 5.389E-02 0.768 -2 -4.1474625024E+00 1.061E-01 0.720 -3 -4.1577275737E+00 1.052E-02 0.713 -4 -4.1577849895E+00 5.928E-03 0.693 -5 -4.1578163351E+00 2.580E-03 0.675 -6 -4.1578169878E+00 2.479E-03 0.725 -7 -4.1578215553E+00 9.487E-04 0.669 -8 -4.1578215558E+00 9.582E-04 0.673 -9 -4.1578222038E+00 4.502E-04 0.676 -10 -4.1578223780E+00 1.608E-04 0.653 -11 -4.1578223985E+00 9.416E-05 0.630 -12 -4.1578223924E+00 1.158E-04 0.633 -13 -4.1578224070E+00 2.939E-05 0.620 -14 -4.1578224080E+00 2.813E-05 0.610 -15 -4.1578224012E+00 1.589E-05 0.630 -16 -4.1578224101E+00 1.185E-05 0.608 -17 -4.1578224053E+00 6.666E-06 0.592 -18 -4.1578224068E+00 2.894E-06 0.573 -19 -4.1578224063E+00 7.280E-07 0.562 +1 -4.1550776246E+00 5.389E-02 0.861 +2 -4.1474625024E+00 1.061E-01 0.808 +3 -4.1577275737E+00 1.052E-02 0.809 +4 -4.1577849895E+00 5.928E-03 0.816 +5 -4.1578163351E+00 2.580E-03 0.774 +6 -4.1578169878E+00 2.479E-03 0.768 +7 -4.1578215553E+00 9.487E-04 0.753 +8 -4.1578215558E+00 9.582E-04 0.753 +9 -4.1578222038E+00 4.502E-04 0.749 +10 -4.1578223780E+00 1.608E-04 0.747 +11 -4.1578223985E+00 9.416E-05 0.725 +12 -4.1578223924E+00 1.158E-04 0.720 +13 -4.1578224070E+00 2.939E-05 0.708 +14 -4.1578224080E+00 2.813E-05 0.727 +15 -4.1578224012E+00 1.589E-05 0.691 +16 -4.1578224101E+00 1.185E-05 0.690 +17 -4.1578224053E+00 6.666E-06 0.393 +18 -4.1578224068E+00 2.894E-06 0.652 +19 -4.1578224063E+00 7.280E-07 0.644 Total number of SCF: 19 ==================================================================== Energy and force calculation @@ -241,923 +242,923 @@ Self and correction energy : -5.7507868219E+01 (Ha) Fermi level : 2.2516911636E-01 (Ha) RMS force : 7.1276318927E-04 (Ha/Bohr) Maximum force : 5.7021055142E-03 (Ha/Bohr) -Time for force calculation : 0.089 (sec) +Time for force calculation : 0.109 (sec) Pressure : 3.2777520460E+01 (GPa) Maximum stress : 3.3792567894E+01 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 12.970 (sec) +Time for stress calculation : 0.145 (sec) +Relax step time : 16.199 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1576109904E+00 1.018E-01 0.792 -2 -4.1568235379E+00 5.607E-02 0.748 -3 -4.1477011486E+00 1.039E-01 0.764 -4 -4.1574533257E+00 1.719E-02 0.798 -5 -4.1577673684E+00 7.451E-03 0.717 -6 -4.1578261927E+00 3.905E-03 0.705 -7 -4.1578451950E+00 1.171E-03 0.691 -8 -4.1578457982E+00 1.014E-03 0.675 -9 -4.1578464001E+00 6.454E-04 0.665 -10 -4.1578468969E+00 2.060E-04 0.675 -11 -4.1578468754E+00 2.567E-04 0.651 -12 -4.1578469255E+00 1.189E-04 0.636 -13 -4.1578469397E+00 6.613E-05 0.628 -14 -4.1578469376E+00 6.369E-05 0.619 -15 -4.1578469379E+00 2.856E-05 0.613 -16 -4.1578469396E+00 8.417E-06 0.601 -17 -4.1578469428E+00 6.101E-06 0.600 -18 -4.1578469413E+00 1.553E-06 0.574 -19 -4.1578469393E+00 1.303E-06 0.571 -20 -4.1578469453E+00 5.701E-07 0.573 +1 -4.1576109904E+00 1.018E-01 0.836 +2 -4.1568235377E+00 5.607E-02 0.823 +3 -4.1477011476E+00 1.039E-01 0.589 +4 -4.1574533256E+00 1.719E-02 0.830 +5 -4.1577673684E+00 7.451E-03 0.803 +6 -4.1578261927E+00 3.905E-03 0.795 +7 -4.1578451950E+00 1.171E-03 0.777 +8 -4.1578457982E+00 1.014E-03 0.479 +9 -4.1578464001E+00 6.454E-04 0.745 +10 -4.1578468969E+00 2.060E-04 0.745 +11 -4.1578468754E+00 2.567E-04 0.803 +12 -4.1578469255E+00 1.189E-04 0.714 +13 -4.1578469397E+00 6.613E-05 0.724 +14 -4.1578469376E+00 6.369E-05 0.703 +15 -4.1578469379E+00 2.856E-05 0.699 +16 -4.1578469396E+00 8.417E-06 0.690 +17 -4.1578469428E+00 6.101E-06 0.693 +18 -4.1578469413E+00 1.553E-06 0.659 +19 -4.1578469393E+00 1.303E-06 0.651 +20 -4.1578469453E+00 5.701E-07 0.641 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1578469453E+00 (Ha/atom) Total free energy : -3.3262775563E+01 (Ha) -Band structure energy : 9.2413837862E-01 (Ha) +Band structure energy : 9.2413837861E-01 (Ha) Exchange correlation energy : -1.2742063130E+01 (Ha) Self and correction energy : -5.7507868581E+01 (Ha) --Entropy*kb*T : -1.9015481493E-03 (Ha) +-Entropy*kb*T : -1.9015481494E-03 (Ha) Fermi level : 2.2512094092E-01 (Ha) -RMS force : 2.6119444340E-04 (Ha/Bohr) -Maximum force : 2.0895555472E-03 (Ha/Bohr) -Time for force calculation : 0.089 (sec) +RMS force : 2.6119444410E-04 (Ha/Bohr) +Maximum force : 2.0895555528E-03 (Ha/Bohr) +Time for force calculation : 0.242 (sec) Pressure : 3.2726704683E+01 (GPa) Maximum stress : 3.3887613451E+01 (GPa) -Time for stress calculation : 0.142 (sec) -Relax step time : 13.799 (sec) +Time for stress calculation : 0.144 (sec) +Relax step time : 19.300 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1578466504E+00 7.910E-03 0.719 -2 -4.1578266571E+00 5.890E-03 0.738 -3 -4.1577356584E+00 1.062E-02 0.739 -4 -4.1578488859E+00 8.651E-04 0.732 -5 -4.1578498380E+00 3.330E-04 0.837 -6 -4.1578499663E+00 1.058E-04 0.653 -7 -4.1578499716E+00 7.270E-05 0.630 -8 -4.1578499693E+00 8.612E-05 0.692 -9 -4.1578499757E+00 2.505E-05 0.621 -10 -4.1578499782E+00 2.565E-05 0.611 -11 -4.1578499750E+00 8.689E-06 0.634 -12 -4.1578499748E+00 8.562E-06 0.627 -13 -4.1578499758E+00 3.264E-06 0.580 -14 -4.1578499727E+00 2.519E-06 0.619 -15 -4.1578499816E+00 1.412E-06 0.605 -16 -4.1578499781E+00 4.147E-07 0.570 +1 -4.1578466504E+00 7.910E-03 0.801 +2 -4.1578266571E+00 5.890E-03 0.787 +3 -4.1577356584E+00 1.062E-02 0.663 +4 -4.1578488859E+00 8.651E-04 1.086 +5 -4.1578498380E+00 3.330E-04 0.483 +6 -4.1578499663E+00 1.058E-04 0.733 +7 -4.1578499716E+00 7.270E-05 0.710 +8 -4.1578499693E+00 8.612E-05 0.712 +9 -4.1578499757E+00 2.505E-05 0.723 +10 -4.1578499782E+00 2.565E-05 0.699 +11 -4.1578499750E+00 8.689E-06 0.691 +12 -4.1578499748E+00 8.562E-06 0.669 +13 -4.1578499758E+00 3.264E-06 0.666 +14 -4.1578499727E+00 2.519E-06 0.658 +15 -4.1578499816E+00 1.412E-06 0.671 +16 -4.1578499781E+00 4.147E-07 0.796 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1578499781E+00 (Ha/atom) Total free energy : -3.3262799825E+01 (Ha) -Band structure energy : 9.1835070476E-01 (Ha) +Band structure energy : 9.1835070473E-01 (Ha) Exchange correlation energy : -1.2739265311E+01 (Ha) Self and correction energy : -5.7507868383E+01 (Ha) --Entropy*kb*T : -1.9475929381E-03 (Ha) +-Entropy*kb*T : -1.9475929385E-03 (Ha) Fermi level : 2.2493038540E-01 (Ha) -RMS force : 3.0583066967E-04 (Ha/Bohr) -Maximum force : 2.4466453573E-03 (Ha/Bohr) -Time for force calculation : 0.088 (sec) -Pressure : 3.2613478130E+01 (GPa) +RMS force : 3.0583066993E-04 (Ha/Bohr) +Maximum force : 2.4466453594E-03 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 3.2613478129E+01 (GPa) Maximum stress : 3.3892621355E+01 (GPa) Time for stress calculation : 0.143 (sec) -Relax step time : 11.071 (sec) +Relax step time : 13.855 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1577691012E+00 4.041E-02 0.741 -2 -4.1578655913E+00 2.095E-02 0.711 -3 -4.1560464411E+00 4.290E-02 0.848 -4 -4.1579198911E+00 7.974E-03 0.732 -5 -4.1579755475E+00 2.381E-03 0.724 -6 -4.1579782009E+00 2.127E-03 0.690 -7 -4.1579828318E+00 6.778E-04 0.678 -8 -4.1579832177E+00 3.178E-04 0.662 -9 -4.1579832911E+00 2.038E-04 0.654 -10 -4.1579833180E+00 1.639E-04 0.653 -11 -4.1579833486E+00 5.455E-05 0.638 -12 -4.1579833580E+00 3.762E-05 0.660 -13 -4.1579833541E+00 1.320E-05 0.630 -14 -4.1579833603E+00 9.395E-06 0.599 -15 -4.1579833596E+00 1.441E-05 0.602 -16 -4.1579833583E+00 5.477E-06 0.597 -17 -4.1579833629E+00 2.720E-06 0.589 -18 -4.1579833654E+00 2.679E-06 0.605 -19 -4.1579833556E+00 1.449E-06 0.590 -20 -4.1579833582E+00 8.209E-07 0.560 +1 -4.1577691012E+00 4.041E-02 0.833 +2 -4.1578655913E+00 2.095E-02 0.794 +3 -4.1560464413E+00 4.290E-02 0.830 +4 -4.1579198911E+00 7.974E-03 0.818 +5 -4.1579755475E+00 2.381E-03 0.823 +6 -4.1579782009E+00 2.127E-03 0.779 +7 -4.1579828318E+00 6.778E-04 0.765 +8 -4.1579832177E+00 3.178E-04 0.743 +9 -4.1579832911E+00 2.038E-04 0.737 +10 -4.1579833180E+00 1.639E-04 0.730 +11 -4.1579833486E+00 5.455E-05 0.755 +12 -4.1579833580E+00 3.762E-05 0.716 +13 -4.1579833541E+00 1.320E-05 0.699 +14 -4.1579833603E+00 9.395E-06 0.678 +15 -4.1579833596E+00 1.441E-05 0.689 +16 -4.1579833583E+00 5.477E-06 0.688 +17 -4.1579833629E+00 2.720E-06 0.669 +18 -4.1579833654E+00 2.679E-06 0.657 +19 -4.1579833556E+00 1.449E-06 0.683 +20 -4.1579833582E+00 8.210E-07 0.648 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1579833582E+00 (Ha/atom) Total free energy : -3.3263866866E+01 (Ha) -Band structure energy : 8.0845108550E-01 (Ha) +Band structure energy : 8.0845108552E-01 (Ha) Exchange correlation energy : -1.2690061568E+01 (Ha) Self and correction energy : -5.7507861255E+01 (Ha) --Entropy*kb*T : -2.0290246010E-03 (Ha) +-Entropy*kb*T : -2.0290246011E-03 (Ha) Fermi level : 2.2153453974E-01 (Ha) -RMS force : 1.1917937651E-03 (Ha/Bohr) -Maximum force : 9.5343501210E-03 (Ha/Bohr) +RMS force : 1.1917937723E-03 (Ha/Bohr) +Maximum force : 9.5343501787E-03 (Ha/Bohr) Time for force calculation : 0.088 (sec) -Pressure : 3.0610501669E+01 (GPa) +Pressure : 3.0610501670E+01 (GPa) Maximum stress : 3.3807502690E+01 (GPa) -Time for stress calculation : 0.164 (sec) -Relax step time : 13.689 (sec) +Time for stress calculation : 0.142 (sec) +Relax step time : 15.282 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1571006963E+00 1.039E-01 0.787 -2 -4.1551603031E+00 7.051E-02 0.745 -3 -4.1507441444E+00 8.967E-02 0.758 -4 -4.1572065465E+00 3.150E-02 0.780 -5 -4.1579617050E+00 8.415E-03 0.730 -6 -4.1580473236E+00 4.802E-03 0.716 -7 -4.1580619831E+00 2.744E-03 0.705 -8 -4.1580687485E+00 1.456E-03 0.686 -9 -4.1580694818E+00 1.367E-03 0.687 -10 -4.1580711030E+00 4.896E-04 0.674 -11 -4.1580713844E+00 1.463E-04 0.671 -12 -4.1580714048E+00 1.151E-04 0.707 -13 -4.1580714219E+00 2.540E-05 0.635 -14 -4.1580714224E+00 1.239E-05 0.609 -15 -4.1580714240E+00 1.064E-05 0.604 -16 -4.1580714227E+00 5.427E-06 0.601 -17 -4.1580714305E+00 3.673E-06 0.579 -18 -4.1580714203E+00 1.532E-06 0.573 -19 -4.1580714306E+00 5.066E-07 0.582 +1 -4.1571006960E+00 1.039E-01 0.863 +2 -4.1551603020E+00 7.051E-02 0.835 +3 -4.1507441436E+00 8.967E-02 0.847 +4 -4.1572065464E+00 3.150E-02 0.842 +5 -4.1579617050E+00 8.415E-03 0.863 +6 -4.1580473236E+00 4.802E-03 0.811 +7 -4.1580619831E+00 2.744E-03 0.791 +8 -4.1580687485E+00 1.456E-03 0.778 +9 -4.1580694818E+00 1.367E-03 0.775 +10 -4.1580711030E+00 4.896E-04 0.771 +11 -4.1580713844E+00 1.463E-04 0.751 +12 -4.1580714048E+00 1.151E-04 0.743 +13 -4.1580714219E+00 2.540E-05 0.721 +14 -4.1580714224E+00 1.239E-05 0.725 +15 -4.1580714240E+00 1.064E-05 0.696 +16 -4.1580714227E+00 5.427E-06 0.693 +17 -4.1580714305E+00 3.673E-06 0.670 +18 -4.1580714202E+00 1.532E-06 0.657 +19 -4.1580714306E+00 5.066E-07 0.647 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1580714306E+00 (Ha/atom) Total free energy : -3.3264571444E+01 (Ha) -Band structure energy : 7.3036630712E-01 (Ha) -Exchange correlation energy : -1.2660475318E+01 (Ha) +Band structure energy : 7.3036630757E-01 (Ha) +Exchange correlation energy : -1.2660475319E+01 (Ha) Self and correction energy : -5.7507847997E+01 (Ha) --Entropy*kb*T : -1.6181507732E-03 (Ha) -Fermi level : 2.1889956509E-01 (Ha) -RMS force : 2.4740511859E-03 (Ha/Bohr) -Maximum force : 1.9792409487E-02 (Ha/Bohr) -Time for force calculation : 0.114 (sec) -Pressure : 2.9540396124E+01 (GPa) -Maximum stress : 3.3580132560E+01 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 13.381 (sec) +-Entropy*kb*T : -1.6181507745E-03 (Ha) +Fermi level : 2.1889956511E-01 (Ha) +RMS force : 2.4740512177E-03 (Ha/Bohr) +Maximum force : 1.9792409741E-02 (Ha/Bohr) +Time for force calculation : 0.104 (sec) +Pressure : 2.9540396131E+01 (GPa) +Maximum stress : 3.3580132563E+01 (GPa) +Time for stress calculation : 0.147 (sec) +Relax step time : 15.075 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1579273453E+00 1.566E-02 0.757 -2 -4.1577876599E+00 2.023E-02 0.760 -3 -4.1581186958E+00 7.288E-03 0.721 -4 -4.1580947956E+00 7.878E-03 0.724 -5 -4.1581462341E+00 2.720E-03 0.716 -6 -4.1581548258E+00 8.951E-04 0.694 -7 -4.1581556364E+00 1.860E-04 0.720 -8 -4.1581556738E+00 1.949E-04 0.674 -9 -4.1581557251E+00 9.694E-05 0.644 -10 -4.1581557386E+00 3.444E-05 0.762 -11 -4.1581557485E+00 2.768E-05 0.620 -12 -4.1581557495E+00 6.332E-06 0.616 -13 -4.1581557499E+00 3.725E-06 0.599 -14 -4.1581557509E+00 4.151E-06 0.612 -15 -4.1581557492E+00 2.911E-06 0.573 -16 -4.1581557498E+00 1.260E-06 0.577 -17 -4.1581557532E+00 9.621E-07 0.597 +1 -4.1579273453E+00 1.566E-02 0.847 +2 -4.1577876599E+00 2.023E-02 0.822 +3 -4.1581186958E+00 7.288E-03 0.813 +4 -4.1580947956E+00 7.878E-03 0.833 +5 -4.1581462341E+00 2.720E-03 0.803 +6 -4.1581548258E+00 8.951E-04 0.787 +7 -4.1581556364E+00 1.860E-04 0.765 +8 -4.1581556738E+00 1.949E-04 0.755 +9 -4.1581557251E+00 9.694E-05 0.746 +10 -4.1581557386E+00 3.444E-05 0.723 +11 -4.1581557485E+00 2.768E-05 0.714 +12 -4.1581557495E+00 6.332E-06 0.704 +13 -4.1581557499E+00 3.725E-06 0.679 +14 -4.1581557509E+00 4.151E-06 0.665 +15 -4.1581557492E+00 2.911E-06 0.663 +16 -4.1581557498E+00 1.260E-06 0.667 +17 -4.1581557532E+00 9.620E-07 0.657 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1581557532E+00 (Ha/atom) Total free energy : -3.3265246025E+01 (Ha) -Band structure energy : 7.1831791624E-01 (Ha) +Band structure energy : 7.1831791732E-01 (Ha) Exchange correlation energy : -1.2656438123E+01 (Ha) Self and correction energy : -5.7507845983E+01 (Ha) --Entropy*kb*T : -1.5825108040E-03 (Ha) -Fermi level : 2.1841835496E-01 (Ha) -RMS force : 1.6831214041E-03 (Ha/Bohr) -Maximum force : 1.3464971233E-02 (Ha/Bohr) -Time for force calculation : 0.089 (sec) -Pressure : 2.9393223485E+01 (GPa) -Maximum stress : 3.3475046963E+01 (GPa) -Time for stress calculation : 0.140 (sec) -Relax step time : 11.866 (sec) +-Entropy*kb*T : -1.5825108091E-03 (Ha) +Fermi level : 2.1841835500E-01 (Ha) +RMS force : 1.6831213096E-03 (Ha/Bohr) +Maximum force : 1.3464970477E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.9393223493E+01 (GPa) +Maximum stress : 3.3475046974E+01 (GPa) +Time for stress calculation : 0.144 (sec) +Relax step time : 13.210 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1581816419E+00 5.553E-03 0.716 -2 -4.1581888106E+00 2.943E-03 0.714 -3 -4.1581712008E+00 4.534E-03 0.705 -4 -4.1581897281E+00 1.450E-03 0.695 -5 -4.1581918819E+00 1.752E-04 0.730 -6 -4.1581919383E+00 1.005E-04 0.647 -7 -4.1581919578E+00 6.645E-05 0.640 -8 -4.1581919698E+00 3.617E-05 0.622 -9 -4.1581919667E+00 1.963E-05 0.617 -10 -4.1581919737E+00 7.512E-06 0.606 -11 -4.1581919725E+00 3.202E-06 0.588 -12 -4.1581919709E+00 4.172E-06 0.612 -13 -4.1581919753E+00 2.882E-06 0.644 -14 -4.1581919712E+00 1.258E-06 0.644 -15 -4.1581919772E+00 8.335E-07 0.583 +1 -4.1581816419E+00 5.553E-03 0.809 +2 -4.1581888106E+00 2.943E-03 0.780 +3 -4.1581712008E+00 4.534E-03 0.800 +4 -4.1581897281E+00 1.450E-03 0.788 +5 -4.1581918819E+00 1.752E-04 0.769 +6 -4.1581919383E+00 1.005E-04 0.734 +7 -4.1581919578E+00 6.645E-05 0.724 +8 -4.1581919698E+00 3.617E-05 0.716 +9 -4.1581919667E+00 1.963E-05 0.705 +10 -4.1581919737E+00 7.512E-06 0.697 +11 -4.1581919725E+00 3.202E-06 0.681 +12 -4.1581919709E+00 4.172E-06 0.659 +13 -4.1581919753E+00 2.882E-06 0.656 +14 -4.1581919712E+00 1.258E-06 0.663 +15 -4.1581919772E+00 8.335E-07 0.669 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1581919772E+00 (Ha/atom) Total free energy : -3.3265535817E+01 (Ha) -Band structure energy : 7.1907065532E-01 (Ha) +Band structure energy : 7.1907065578E-01 (Ha) Exchange correlation energy : -1.2656660384E+01 (Ha) Self and correction energy : -5.7507846661E+01 (Ha) --Entropy*kb*T : -1.5924930944E-03 (Ha) -Fermi level : 2.1844601212E-01 (Ha) -RMS force : 7.4392513022E-04 (Ha/Bohr) -Maximum force : 5.9514010418E-03 (Ha/Bohr) -Time for force calculation : 0.089 (sec) -Pressure : 2.9385488847E+01 (GPa) -Maximum stress : 3.3479078105E+01 (GPa) -Time for stress calculation : 0.155 (sec) -Relax step time : 10.263 (sec) +-Entropy*kb*T : -1.5924930961E-03 (Ha) +Fermi level : 2.1844601214E-01 (Ha) +RMS force : 7.4392513112E-04 (Ha/Bohr) +Maximum force : 5.9514010489E-03 (Ha/Bohr) +Time for force calculation : 0.099 (sec) +Pressure : 2.9385488852E+01 (GPa) +Maximum stress : 3.3479078110E+01 (GPa) +Time for stress calculation : 0.144 (sec) +Relax step time : 11.422 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1582009112E+00 8.329E-03 0.711 -2 -4.1582018659E+00 3.953E-03 0.671 -3 -4.1581982632E+00 1.956E-03 0.687 -4 -4.1582020710E+00 3.030E-04 0.689 -5 -4.1582021399E+00 2.079E-04 0.684 -6 -4.1582021874E+00 4.674E-05 0.650 -7 -4.1582021851E+00 5.801E-05 0.635 -8 -4.1582021915E+00 1.594E-05 0.645 -9 -4.1582021918E+00 7.054E-06 0.619 -10 -4.1582021887E+00 3.398E-06 0.613 -11 -4.1582021930E+00 1.337E-06 0.579 -12 -4.1582021872E+00 8.449E-07 0.574 +1 -4.1582009112E+00 8.329E-03 0.807 +2 -4.1582018659E+00 3.953E-03 0.757 +3 -4.1581982632E+00 1.956E-03 0.784 +4 -4.1582020710E+00 3.030E-04 0.785 +5 -4.1582021399E+00 2.079E-04 0.761 +6 -4.1582021874E+00 4.674E-05 0.743 +7 -4.1582021851E+00 5.801E-05 0.720 +8 -4.1582021915E+00 1.594E-05 0.715 +9 -4.1582021918E+00 7.054E-06 0.702 +10 -4.1582021887E+00 3.398E-06 0.683 +11 -4.1582021930E+00 1.337E-06 0.667 +12 -4.1582021872E+00 8.449E-07 0.654 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1582021872E+00 (Ha/atom) Total free energy : -3.3265617498E+01 (Ha) -Band structure energy : 7.1391206589E-01 (Ha) +Band structure energy : 7.1391206611E-01 (Ha) Exchange correlation energy : -1.2655004043E+01 (Ha) Self and correction energy : -5.7507845321E+01 (Ha) --Entropy*kb*T : -1.5729620279E-03 (Ha) -Fermi level : 2.1823445488E-01 (Ha) -RMS force : 6.7924785756E-04 (Ha/Bohr) -Maximum force : 5.4339828605E-03 (Ha/Bohr) +-Entropy*kb*T : -1.5729620289E-03 (Ha) +Fermi level : 2.1823445489E-01 (Ha) +RMS force : 6.7924785819E-04 (Ha/Bohr) +Maximum force : 5.4339828655E-03 (Ha/Bohr) Time for force calculation : 0.089 (sec) -Pressure : 2.9337626173E+01 (GPa) -Maximum stress : 3.3423189099E+01 (GPa) -Time for stress calculation : 0.140 (sec) -Relax step time : 8.230 (sec) +Pressure : 2.9337626175E+01 (GPa) +Maximum stress : 3.3423189102E+01 (GPa) +Time for stress calculation : 0.170 (sec) +Relax step time : 9.314 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1581357143E+00 3.294E-02 0.741 -2 -4.1581210030E+00 1.884E-02 0.745 -3 -4.1568305603E+00 3.769E-02 0.733 -4 -4.1582262586E+00 5.575E-03 0.732 -5 -4.1582537420E+00 1.836E-03 0.703 -6 -4.1582575966E+00 5.130E-04 0.688 -7 -4.1582578898E+00 2.973E-04 0.724 -8 -4.1582579781E+00 1.021E-04 0.664 -9 -4.1582579938E+00 5.176E-05 0.669 -10 -4.1582579959E+00 2.444E-05 0.629 -11 -4.1582580024E+00 1.048E-05 0.625 -12 -4.1582579984E+00 7.423E-06 0.611 -13 -4.1582580004E+00 5.179E-06 0.595 -14 -4.1582580062E+00 2.543E-06 0.828 -15 -4.1582579958E+00 1.136E-06 0.578 -16 -4.1582580034E+00 1.004E-06 0.572 -17 -4.1582580021E+00 2.922E-07 0.586 +1 -4.1581357143E+00 3.294E-02 0.844 +2 -4.1581210033E+00 1.884E-02 0.810 +3 -4.1568305615E+00 3.769E-02 0.835 +4 -4.1582262587E+00 5.575E-03 0.835 +5 -4.1582537420E+00 1.836E-03 0.803 +6 -4.1582575966E+00 5.130E-04 0.816 +7 -4.1582578898E+00 2.973E-04 0.771 +8 -4.1582579781E+00 1.021E-04 0.758 +9 -4.1582579938E+00 5.176E-05 0.744 +10 -4.1582579959E+00 2.444E-05 0.724 +11 -4.1582580024E+00 1.048E-05 0.713 +12 -4.1582579984E+00 7.423E-06 0.709 +13 -4.1582580004E+00 5.179E-06 0.688 +14 -4.1582580062E+00 2.543E-06 0.712 +15 -4.1582579958E+00 1.136E-06 0.672 +16 -4.1582580034E+00 1.004E-06 0.667 +17 -4.1582580021E+00 2.922E-07 0.646 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1582580021E+00 (Ha/atom) Total free energy : -3.3266064017E+01 (Ha) -Band structure energy : 6.6498709142E-01 (Ha) +Band structure energy : 6.6498709376E-01 (Ha) Exchange correlation energy : -1.2640906649E+01 (Ha) Self and correction energy : -5.7507829489E+01 (Ha) --Entropy*kb*T : -1.3494765050E-03 (Ha) -Fermi level : 2.1607579963E-01 (Ha) -RMS force : 6.2952522464E-04 (Ha/Bohr) -Maximum force : 5.0362017971E-03 (Ha/Bohr) -Time for force calculation : 0.097 (sec) -Pressure : 2.9022817731E+01 (GPa) -Maximum stress : 3.2466688560E+01 (GPa) +-Entropy*kb*T : -1.3494765257E-03 (Ha) +Fermi level : 2.1607579975E-01 (Ha) +RMS force : 6.2952490567E-04 (Ha/Bohr) +Maximum force : 5.0361992453E-03 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.9022817741E+01 (GPa) +Maximum stress : 3.2466688637E+01 (GPa) Time for stress calculation : 0.143 (sec) -Relax step time : 11.945 (sec) +Relax step time : 13.301 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1580018062E+00 2.813E-02 0.771 -2 -4.1560044254E+00 4.809E-02 0.742 -3 -4.1582028761E+00 1.394E-02 0.737 -4 -4.1582765046E+00 6.780E-03 0.745 -5 -4.1583143246E+00 1.861E-03 0.731 -6 -4.1583177205E+00 8.868E-04 0.700 -7 -4.1583184382E+00 2.301E-04 0.681 -8 -4.1583184437E+00 1.884E-04 0.660 -9 -4.1583184742E+00 5.914E-05 0.656 -10 -4.1583184789E+00 2.651E-05 0.630 -11 -4.1583184751E+00 8.297E-06 0.635 -12 -4.1583184781E+00 3.700E-06 0.601 -13 -4.1583184770E+00 3.534E-06 0.587 -14 -4.1583184778E+00 1.189E-06 0.603 -15 -4.1583184835E+00 1.193E-06 0.568 -16 -4.1583184774E+00 3.955E-07 0.569 +1 -4.1580018072E+00 2.813E-02 0.872 +2 -4.1560044329E+00 4.809E-02 0.865 +3 -4.1582028760E+00 1.394E-02 0.833 +4 -4.1582765046E+00 6.780E-03 0.811 +5 -4.1583143244E+00 1.861E-03 0.811 +6 -4.1583177203E+00 8.868E-04 0.795 +7 -4.1583184379E+00 2.301E-04 0.775 +8 -4.1583184435E+00 1.884E-04 0.753 +9 -4.1583184740E+00 5.914E-05 0.749 +10 -4.1583184787E+00 2.651E-05 0.725 +11 -4.1583184748E+00 8.297E-06 0.711 +12 -4.1583184778E+00 3.700E-06 0.694 +13 -4.1583184767E+00 3.534E-06 0.675 +14 -4.1583184776E+00 1.189E-06 0.667 +15 -4.1583184832E+00 1.193E-06 0.657 +16 -4.1583184772E+00 3.955E-07 4.950 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1583184774E+00 (Ha/atom) -Total free energy : -3.3266547819E+01 (Ha) -Band structure energy : 6.4614028723E-01 (Ha) -Exchange correlation energy : -1.2636478912E+01 (Ha) +Free energy per atom : -4.1583184772E+00 (Ha/atom) +Total free energy : -3.3266547817E+01 (Ha) +Band structure energy : 6.4614032887E-01 (Ha) +Exchange correlation energy : -1.2636478920E+01 (Ha) Self and correction energy : -5.7507821958E+01 (Ha) --Entropy*kb*T : -1.1823901094E-03 (Ha) -Fermi level : 2.1516106606E-01 (Ha) -RMS force : 1.7991402621E-03 (Ha/Bohr) -Maximum force : 1.4393122097E-02 (Ha/Bohr) -Time for force calculation : 0.089 (sec) -Pressure : 2.8963056680E+01 (GPa) -Maximum stress : 3.1796919817E+01 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 11.116 (sec) +-Entropy*kb*T : -1.1823906282E-03 (Ha) +Fermi level : 2.1516106820E-01 (Ha) +RMS force : 1.7991359780E-03 (Ha/Bohr) +Maximum force : 1.4393087824E-02 (Ha/Bohr) +Time for force calculation : 0.578 (sec) +Pressure : 2.8963056763E+01 (GPa) +Maximum stress : 3.1796921659E+01 (GPa) +Time for stress calculation : 0.483 (sec) +Relax step time : 17.743 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1588935773E+00 3.953E-02 0.762 -2 -4.1588940257E+00 2.440E-02 0.728 -3 -4.1584089040E+00 2.944E-02 0.787 -4 -4.1590868008E+00 9.483E-03 0.736 -5 -4.1591682689E+00 1.015E-03 0.716 -6 -4.1591689237E+00 1.015E-03 0.698 -7 -4.1591699309E+00 3.589E-04 0.679 -8 -4.1591700528E+00 1.306E-04 0.678 -9 -4.1591700682E+00 7.509E-05 0.677 -10 -4.1591700742E+00 2.532E-05 0.648 -11 -4.1591700772E+00 1.759E-05 0.623 -12 -4.1591700766E+00 5.476E-06 0.620 -13 -4.1591700767E+00 3.002E-06 0.581 -14 -4.1591700777E+00 9.685E-07 0.577 +1 -4.1588935759E+00 3.953E-02 0.857 +2 -4.1588940235E+00 2.440E-02 0.820 +3 -4.1584089012E+00 2.944E-02 0.834 +4 -4.1590867993E+00 9.483E-03 0.837 +5 -4.1591682679E+00 1.015E-03 0.811 +6 -4.1591689228E+00 1.015E-03 0.782 +7 -4.1591699300E+00 3.589E-04 0.771 +8 -4.1591700518E+00 1.306E-04 0.751 +9 -4.1591700672E+00 7.509E-05 0.772 +10 -4.1591700732E+00 2.532E-05 0.725 +11 -4.1591700762E+00 1.759E-05 0.707 +12 -4.1591700756E+00 5.476E-06 0.707 +13 -4.1591700757E+00 3.002E-06 0.674 +14 -4.1591700767E+00 9.685E-07 0.693 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1591700777E+00 (Ha/atom) -Total free energy : -3.3273360622E+01 (Ha) -Band structure energy : 6.5426158873E-01 (Ha) -Exchange correlation energy : -1.2642556690E+01 (Ha) +Free energy per atom : -4.1591700767E+00 (Ha/atom) +Total free energy : -3.3273360614E+01 (Ha) +Band structure energy : 6.5426161788E-01 (Ha) +Exchange correlation energy : -1.2642556692E+01 (Ha) Self and correction energy : -5.7507823569E+01 (Ha) --Entropy*kb*T : -6.5481227305E-04 (Ha) -Fermi level : 2.1505867911E-01 (Ha) -RMS force : 6.5978325331E-03 (Ha/Bohr) -Maximum force : 5.2782660265E-02 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 2.9021976070E+01 (GPa) -Maximum stress : 3.0798127708E+01 (GPa) -Time for stress calculation : 0.142 (sec) -Relax step time : 10.020 (sec) +-Entropy*kb*T : -6.5481295612E-04 (Ha) +Fermi level : 2.1505868111E-01 (Ha) +RMS force : 6.5978293248E-03 (Ha/Bohr) +Maximum force : 5.2782634598E-02 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.9021976069E+01 (GPa) +Maximum stress : 3.0798130011E+01 (GPa) +Time for stress calculation : 0.143 (sec) +Relax step time : 11.291 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1605100126E+00 1.757E-02 0.759 -2 -4.1605653142E+00 1.707E-02 0.736 -3 -4.1607807526E+00 6.404E-03 0.947 -4 -4.1607960416E+00 2.379E-03 0.700 -5 -4.1608004681E+00 1.347E-03 0.722 -6 -4.1608020611E+00 3.203E-04 0.679 -7 -4.1608021568E+00 1.555E-04 0.661 -8 -4.1608021881E+00 5.476E-05 0.647 -9 -4.1608021921E+00 3.157E-05 0.658 -10 -4.1608021957E+00 1.025E-05 0.620 -11 -4.1608021911E+00 3.644E-06 0.601 -12 -4.1608021902E+00 2.286E-06 0.599 -13 -4.1608021924E+00 1.036E-06 0.576 -14 -4.1608021962E+00 5.830E-07 0.594 +1 -4.1605100113E+00 1.757E-02 0.857 +2 -4.1605653128E+00 1.707E-02 0.829 +3 -4.1607807512E+00 6.404E-03 0.813 +4 -4.1607960402E+00 2.379E-03 0.788 +5 -4.1608004667E+00 1.347E-03 0.791 +6 -4.1608020597E+00 3.203E-04 0.780 +7 -4.1608021553E+00 1.555E-04 0.755 +8 -4.1608021866E+00 5.476E-05 0.748 +9 -4.1608021906E+00 3.157E-05 0.718 +10 -4.1608021942E+00 1.025E-05 0.739 +11 -4.1608021897E+00 3.644E-06 0.718 +12 -4.1608021887E+00 2.286E-06 0.669 +13 -4.1608021909E+00 1.036E-06 0.660 +14 -4.1608021947E+00 5.830E-07 0.654 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1608021962E+00 (Ha/atom) -Total free energy : -3.3286417569E+01 (Ha) -Band structure energy : 6.5908293239E-01 (Ha) -Exchange correlation energy : -1.2649488908E+01 (Ha) +Free energy per atom : -4.1608021947E+00 (Ha/atom) +Total free energy : -3.3286417558E+01 (Ha) +Band structure energy : 6.5908295798E-01 (Ha) +Exchange correlation energy : -1.2649488909E+01 (Ha) Self and correction energy : -5.7507826005E+01 (Ha) --Entropy*kb*T : -1.6061334550E-04 (Ha) -Fermi level : 2.1448947445E-01 (Ha) -RMS force : 9.4938252629E-03 (Ha/Bohr) -Maximum force : 7.5950602104E-02 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 2.9052185971E+01 (GPa) -Maximum stress : 2.9066196021E+01 (GPa) -Time for stress calculation : 0.156 (sec) -Relax step time : 10.023 (sec) +-Entropy*kb*T : -1.6061359500E-04 (Ha) +Fermi level : 2.1448947643E-01 (Ha) +RMS force : 9.4938233943E-03 (Ha/Bohr) +Maximum force : 7.5950587154E-02 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.9052185953E+01 (GPa) +Maximum stress : 2.9066198127E+01 (GPa) +Time for stress calculation : 0.145 (sec) +Relax step time : 11.074 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1625777678E+00 1.601E-02 0.854 -2 -4.1627188844E+00 1.336E-02 0.754 -3 -4.1628395946E+00 5.722E-03 0.727 -4 -4.1628518405E+00 3.052E-03 0.699 -5 -4.1628574695E+00 9.033E-04 0.699 -6 -4.1628582588E+00 3.574E-04 0.686 -7 -4.1628583875E+00 1.618E-04 0.671 -8 -4.1628584092E+00 5.979E-05 0.663 -9 -4.1628584154E+00 2.713E-05 0.630 -10 -4.1628584160E+00 8.780E-06 0.626 -11 -4.1628584118E+00 2.295E-06 0.607 -12 -4.1628584099E+00 2.058E-06 0.579 -13 -4.1628584129E+00 6.085E-07 0.575 +1 -4.1625777660E+00 1.601E-02 0.855 +2 -4.1627188825E+00 1.336E-02 0.825 +3 -4.1628395928E+00 5.722E-03 0.814 +4 -4.1628518387E+00 3.052E-03 0.794 +5 -4.1628574678E+00 9.033E-04 0.807 +6 -4.1628582571E+00 3.574E-04 0.778 +7 -4.1628583858E+00 1.618E-04 0.759 +8 -4.1628584075E+00 5.979E-05 0.813 +9 -4.1628584136E+00 2.713E-05 0.722 +10 -4.1628584142E+00 8.780E-06 0.767 +11 -4.1628584100E+00 2.295E-06 0.691 +12 -4.1628584082E+00 2.058E-06 0.668 +13 -4.1628584112E+00 6.085E-07 0.719 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1628584129E+00 (Ha/atom) -Total free energy : -3.3302867303E+01 (Ha) -Band structure energy : 6.5689723490E-01 (Ha) -Exchange correlation energy : -1.2654328299E+01 (Ha) +Free energy per atom : -4.1628584112E+00 (Ha/atom) +Total free energy : -3.3302867289E+01 (Ha) +Band structure energy : 6.5689725903E-01 (Ha) +Exchange correlation energy : -1.2654328300E+01 (Ha) Self and correction energy : -5.7507829994E+01 (Ha) --Entropy*kb*T : -3.1211773799E-05 (Ha) -Fermi level : 2.1365283219E-01 (Ha) -RMS force : 1.0897207623E-02 (Ha/Bohr) -Maximum force : 8.7177660987E-02 (Ha/Bohr) -Time for force calculation : 0.089 (sec) -Pressure : 2.9035616687E+01 (GPa) -Maximum stress : 2.9682149379E+01 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 10.142 (sec) +-Entropy*kb*T : -3.1211811703E-05 (Ha) +Fermi level : 2.1365283356E-01 (Ha) +RMS force : 1.0897206428E-02 (Ha/Bohr) +Maximum force : 8.7177651421E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.9035616702E+01 (GPa) +Maximum stress : 2.9682148637E+01 (GPa) +Time for stress calculation : 0.144 (sec) +Relax step time : 10.559 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1649019455E+00 1.617E-02 0.753 -2 -4.1650521700E+00 9.605E-03 0.715 -3 -4.1650589562E+00 8.143E-03 0.778 -4 -4.1651022581E+00 2.210E-03 0.710 -5 -4.1651059331E+00 4.292E-04 0.723 -6 -4.1651062463E+00 1.427E-04 0.695 -7 -4.1651062899E+00 8.059E-05 0.656 -8 -4.1651063001E+00 3.734E-05 0.639 -9 -4.1651063011E+00 1.294E-05 0.656 -10 -4.1651063034E+00 5.987E-06 0.617 -11 -4.1651063022E+00 2.507E-06 0.595 -12 -4.1651062945E+00 1.357E-06 0.632 -13 -4.1651063070E+00 9.201E-07 0.569 +1 -4.1649019435E+00 1.617E-02 0.865 +2 -4.1650521680E+00 9.605E-03 0.817 +3 -4.1650589542E+00 8.143E-03 0.823 +4 -4.1651022561E+00 2.210E-03 0.800 +5 -4.1651059311E+00 4.292E-04 0.792 +6 -4.1651062443E+00 1.427E-04 0.765 +7 -4.1651062879E+00 8.059E-05 0.746 +8 -4.1651062981E+00 3.734E-05 0.757 +9 -4.1651062991E+00 1.294E-05 0.714 +10 -4.1651063014E+00 5.987E-06 0.701 +11 -4.1651063002E+00 2.507E-06 0.685 +12 -4.1651062925E+00 1.357E-06 0.689 +13 -4.1651063051E+00 9.201E-07 0.659 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1651063070E+00 (Ha/atom) -Total free energy : -3.3320850456E+01 (Ha) -Band structure energy : 6.4659482452E-01 (Ha) -Exchange correlation energy : -1.2656307684E+01 (Ha) +Free energy per atom : -4.1651063051E+00 (Ha/atom) +Total free energy : -3.3320850441E+01 (Ha) +Band structure energy : 6.4659484942E-01 (Ha) +Exchange correlation energy : -1.2656307687E+01 (Ha) Self and correction energy : -5.7507834778E+01 (Ha) --Entropy*kb*T : -8.9707197087E-06 (Ha) -Fermi level : 2.1288576923E-01 (Ha) -RMS force : 1.1525667925E-02 (Ha/Bohr) -Maximum force : 9.2205343400E-02 (Ha/Bohr) +-Entropy*kb*T : -8.9707272297E-06 (Ha) +Fermi level : 2.1288577023E-01 (Ha) +RMS force : 1.1525667068E-02 (Ha/Bohr) +Maximum force : 9.2205336544E-02 (Ha/Bohr) Time for force calculation : 0.090 (sec) -Pressure : 2.8934879245E+01 (GPa) -Maximum stress : 2.9844310384E+01 (GPa) -Time for stress calculation : 0.168 (sec) -Relax step time : 9.285 (sec) +Pressure : 2.8934879381E+01 (GPa) +Maximum stress : 2.9844310057E+01 (GPa) +Time for stress calculation : 0.145 (sec) +Relax step time : 10.369 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1672654001E+00 2.911E-02 0.748 -2 -4.1674219057E+00 1.397E-02 0.708 -3 -4.1674105352E+00 6.408E-03 0.709 -4 -4.1674466823E+00 6.844E-04 0.763 -5 -4.1674475832E+00 2.975E-04 0.683 -6 -4.1674477383E+00 1.744E-04 0.675 -7 -4.1674477806E+00 7.665E-05 0.662 -8 -4.1674477895E+00 3.827E-05 0.647 -9 -4.1674477871E+00 1.196E-05 0.628 -10 -4.1674477911E+00 5.361E-06 0.614 -11 -4.1674477924E+00 2.834E-06 0.627 -12 -4.1674477912E+00 1.354E-06 0.586 -13 -4.1674477902E+00 5.035E-07 0.567 +1 -4.1672653979E+00 2.911E-02 0.859 +2 -4.1674219036E+00 1.397E-02 0.822 +3 -4.1674105331E+00 6.408E-03 0.802 +4 -4.1674466802E+00 6.844E-04 0.806 +5 -4.1674475811E+00 2.975E-04 0.773 +6 -4.1674477362E+00 1.744E-04 0.766 +7 -4.1674477785E+00 7.665E-05 0.750 +8 -4.1674477874E+00 3.827E-05 0.756 +9 -4.1674477850E+00 1.196E-05 0.722 +10 -4.1674477889E+00 5.361E-06 0.728 +11 -4.1674477903E+00 2.834E-06 0.729 +12 -4.1674477891E+00 1.354E-06 0.676 +13 -4.1674477880E+00 5.035E-07 0.659 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1674477902E+00 (Ha/atom) -Total free energy : -3.3339582321E+01 (Ha) -Band structure energy : 6.2756579838E-01 (Ha) -Exchange correlation energy : -1.2654530898E+01 (Ha) +Free energy per atom : -4.1674477880E+00 (Ha/atom) +Total free energy : -3.3339582304E+01 (Ha) +Band structure energy : 6.2756582481E-01 (Ha) +Exchange correlation energy : -1.2654530903E+01 (Ha) Self and correction energy : -5.7507839163E+01 (Ha) --Entropy*kb*T : -3.5807794584E-06 (Ha) -Fermi level : 2.1209464482E-01 (Ha) -RMS force : 1.1905253158E-02 (Ha/Bohr) -Maximum force : 9.5242025265E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.8680489642E+01 (GPa) -Maximum stress : 2.9539164228E+01 (GPa) -Time for stress calculation : 0.171 (sec) -Relax step time : 9.170 (sec) +-Entropy*kb*T : -3.5807820417E-06 (Ha) +Fermi level : 2.1209464564E-01 (Ha) +RMS force : 1.1905252490E-02 (Ha/Bohr) +Maximum force : 9.5242019919E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.8680489949E+01 (GPa) +Maximum stress : 2.9539164281E+01 (GPa) +Time for stress calculation : 0.146 (sec) +Relax step time : 10.410 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1696845851E+00 2.877E-02 0.749 -2 -4.1698381529E+00 1.381E-02 0.710 -3 -4.1698346219E+00 5.732E-03 0.708 -4 -4.1698619351E+00 6.289E-04 0.713 -5 -4.1698627344E+00 2.836E-04 0.770 -6 -4.1698628717E+00 1.771E-04 0.677 -7 -4.1698629095E+00 8.946E-05 0.662 -8 -4.1698629194E+00 2.829E-05 0.653 -9 -4.1698629178E+00 9.337E-06 0.633 -10 -4.1698629194E+00 3.344E-06 0.605 -11 -4.1698629211E+00 1.979E-06 0.595 -12 -4.1698629170E+00 1.126E-06 0.603 -13 -4.1698629169E+00 3.254E-07 0.575 +1 -4.1696845828E+00 2.877E-02 0.842 +2 -4.1698381507E+00 1.381E-02 0.810 +3 -4.1698346197E+00 5.732E-03 0.805 +4 -4.1698619329E+00 6.289E-04 0.810 +5 -4.1698627322E+00 2.836E-04 0.778 +6 -4.1698628695E+00 1.771E-04 0.767 +7 -4.1698629073E+00 8.946E-05 0.751 +8 -4.1698629172E+00 2.829E-05 0.738 +9 -4.1698629156E+00 9.337E-06 0.721 +10 -4.1698629172E+00 3.344E-06 0.712 +11 -4.1698629189E+00 1.979E-06 0.690 +12 -4.1698629147E+00 1.126E-06 0.669 +13 -4.1698629147E+00 3.254E-07 0.656 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1698629169E+00 (Ha/atom) -Total free energy : -3.3358903335E+01 (Ha) -Band structure energy : 6.0219780797E-01 (Ha) -Exchange correlation energy : -1.2649305832E+01 (Ha) +Free energy per atom : -4.1698629147E+00 (Ha/atom) +Total free energy : -3.3358903317E+01 (Ha) +Band structure energy : 6.0219783524E-01 (Ha) +Exchange correlation energy : -1.2649305838E+01 (Ha) Self and correction energy : -5.7507843448E+01 (Ha) --Entropy*kb*T : -1.6810495159E-06 (Ha) -Fermi level : 2.1140725042E-01 (Ha) -RMS force : 1.2262715874E-02 (Ha/Bohr) -Maximum force : 9.8101726991E-02 (Ha/Bohr) +-Entropy*kb*T : -1.6810507199E-06 (Ha) +Fermi level : 2.1140725101E-01 (Ha) +RMS force : 1.2262715392E-02 (Ha/Bohr) +Maximum force : 9.8101723135E-02 (Ha/Bohr) Time for force calculation : 0.091 (sec) -Pressure : 2.8239185517E+01 (GPa) -Maximum stress : 2.8895117763E+01 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 9.187 (sec) +Pressure : 2.8239186003E+01 (GPa) +Maximum stress : 2.8895118112E+01 (GPa) +Time for stress calculation : 0.150 (sec) +Relax step time : 10.316 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1721673755E+00 2.731E-02 0.777 -2 -4.1723189139E+00 1.318E-02 0.707 -3 -4.1723130413E+00 6.133E-03 0.723 -4 -4.1723429892E+00 6.074E-04 0.718 -5 -4.1723437554E+00 2.764E-04 0.685 -6 -4.1723438862E+00 1.743E-04 0.709 -7 -4.1723439220E+00 8.330E-05 0.682 -8 -4.1723439315E+00 2.711E-05 0.657 -9 -4.1723439294E+00 9.863E-06 0.643 -10 -4.1723439301E+00 3.853E-06 0.619 -11 -4.1723439332E+00 2.136E-06 0.604 -12 -4.1723439319E+00 1.349E-06 0.584 -13 -4.1723439306E+00 4.529E-07 0.580 +1 -4.1721673732E+00 2.731E-02 0.847 +2 -4.1723189116E+00 1.318E-02 0.825 +3 -4.1723130390E+00 6.133E-03 0.812 +4 -4.1723429869E+00 6.074E-04 0.819 +5 -4.1723437531E+00 2.764E-04 0.792 +6 -4.1723438839E+00 1.743E-04 0.771 +7 -4.1723439197E+00 8.330E-05 0.763 +8 -4.1723439293E+00 2.711E-05 0.739 +9 -4.1723439271E+00 9.863E-06 0.738 +10 -4.1723439278E+00 3.853E-06 0.708 +11 -4.1723439309E+00 2.136E-06 0.691 +12 -4.1723439296E+00 1.349E-06 0.675 +13 -4.1723439283E+00 4.529E-07 0.666 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1723439306E+00 (Ha/atom) -Total free energy : -3.3378751445E+01 (Ha) -Band structure energy : 5.7397763675E-01 (Ha) -Exchange correlation energy : -1.2641670921E+01 (Ha) +Free energy per atom : -4.1723439283E+00 (Ha/atom) +Total free energy : -3.3378751426E+01 (Ha) +Band structure energy : 5.7397766395E-01 (Ha) +Exchange correlation energy : -1.2641670929E+01 (Ha) Self and correction energy : -5.7507848700E+01 (Ha) --Entropy*kb*T : -7.7314213831E-07 (Ha) -Fermi level : 2.1093218960E-01 (Ha) -RMS force : 1.2526256899E-02 (Ha/Bohr) -Maximum force : 1.0021005519E-01 (Ha/Bohr) -Time for force calculation : 0.089 (sec) -Pressure : 2.7617147768E+01 (GPa) -Maximum stress : 2.8061082400E+01 (GPa) -Time for stress calculation : 0.178 (sec) -Relax step time : 9.242 (sec) +-Entropy*kb*T : -7.7314273385E-07 (Ha) +Fermi level : 2.1093218994E-01 (Ha) +RMS force : 1.2526256683E-02 (Ha/Bohr) +Maximum force : 1.0021005346E-01 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.7617148413E+01 (GPa) +Maximum stress : 2.8061082969E+01 (GPa) +Time for stress calculation : 0.147 (sec) +Relax step time : 10.408 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1746796847E+00 2.671E-02 0.755 -2 -4.1748293805E+00 1.295E-02 0.745 -3 -4.1748201880E+00 6.513E-03 0.719 -4 -4.1748535838E+00 5.498E-04 0.732 -5 -4.1748542810E+00 3.277E-04 0.700 -6 -4.1748544260E+00 1.928E-04 0.689 -7 -4.1748544681E+00 6.943E-05 0.676 -8 -4.1748544769E+00 2.570E-05 0.688 -9 -4.1748544725E+00 1.127E-05 0.663 -10 -4.1748544758E+00 4.900E-06 0.625 -11 -4.1748544791E+00 2.549E-06 0.612 -12 -4.1748544765E+00 1.535E-06 0.599 -13 -4.1748544775E+00 3.896E-07 0.591 +1 -4.1746796824E+00 2.671E-02 0.856 +2 -4.1748293782E+00 1.295E-02 0.808 +3 -4.1748201857E+00 6.513E-03 0.812 +4 -4.1748535814E+00 5.498E-04 0.825 +5 -4.1748542786E+00 3.277E-04 0.783 +6 -4.1748544237E+00 1.928E-04 0.802 +7 -4.1748544658E+00 6.943E-05 0.767 +8 -4.1748544746E+00 2.570E-05 0.746 +9 -4.1748544701E+00 1.127E-05 0.749 +10 -4.1748544735E+00 4.900E-06 0.716 +11 -4.1748544768E+00 2.549E-06 0.691 +12 -4.1748544741E+00 1.535E-06 0.680 +13 -4.1748544752E+00 3.896E-07 0.673 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1748544775E+00 (Ha/atom) -Total free energy : -3.3398835820E+01 (Ha) -Band structure energy : 5.4524706879E-01 (Ha) -Exchange correlation energy : -1.2632579253E+01 (Ha) +Free energy per atom : -4.1748544752E+00 (Ha/atom) +Total free energy : -3.3398835802E+01 (Ha) +Band structure energy : 5.4524709537E-01 (Ha) +Exchange correlation energy : -1.2632579262E+01 (Ha) Self and correction energy : -5.7507855287E+01 (Ha) --Entropy*kb*T : -3.3317182031E-07 (Ha) -Fermi level : 2.1069973459E-01 (Ha) -RMS force : 1.2525122648E-02 (Ha/Bohr) -Maximum force : 1.0020098118E-01 (Ha/Bohr) +-Entropy*kb*T : -3.3317208497E-07 (Ha) +Fermi level : 2.1069973471E-01 (Ha) +RMS force : 1.2525122792E-02 (Ha/Bohr) +Maximum force : 1.0020098233E-01 (Ha/Bohr) Time for force calculation : 0.091 (sec) -Pressure : 2.6842281997E+01 (GPa) -Maximum stress : 2.7123856671E+01 (GPa) -Time for stress calculation : 0.145 (sec) -Relax step time : 9.316 (sec) +Pressure : 2.6842282768E+01 (GPa) +Maximum stress : 2.7123857399E+01 (GPa) +Time for stress calculation : 0.147 (sec) +Relax step time : 10.467 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1771538043E+00 2.666E-02 0.770 -2 -4.1773016280E+00 1.295E-02 0.719 -3 -4.1772899176E+00 6.738E-03 0.759 -4 -4.1773255245E+00 5.151E-04 0.741 -5 -4.1773261688E+00 3.681E-04 0.701 -6 -4.1773263348E+00 1.816E-04 0.693 -7 -4.1773263752E+00 4.490E-05 0.670 -8 -4.1773263796E+00 2.629E-05 0.652 -9 -4.1773263779E+00 1.156E-05 0.690 -10 -4.1773263811E+00 3.154E-06 0.629 -11 -4.1773263826E+00 2.907E-06 0.610 -12 -4.1773263798E+00 2.080E-06 0.597 -13 -4.1773263833E+00 5.946E-07 0.593 +1 -4.1771538021E+00 2.666E-02 0.861 +2 -4.1773016257E+00 1.295E-02 0.816 +3 -4.1772899154E+00 6.738E-03 0.824 +4 -4.1773255222E+00 5.151E-04 0.827 +5 -4.1773261666E+00 3.681E-04 0.795 +6 -4.1773263326E+00 1.816E-04 0.537 +7 -4.1773263729E+00 4.490E-05 0.765 +8 -4.1773263774E+00 2.629E-05 0.738 +9 -4.1773263757E+00 1.156E-05 0.464 +10 -4.1773263789E+00 3.154E-06 0.719 +11 -4.1773263804E+00 2.907E-06 0.700 +12 -4.1773263776E+00 2.080E-06 0.686 +13 -4.1773263810E+00 5.946E-07 0.683 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1773263833E+00 (Ha/atom) -Total free energy : -3.3418611066E+01 (Ha) -Band structure energy : 5.1700650559E-01 (Ha) -Exchange correlation energy : -1.2622742696E+01 (Ha) +Free energy per atom : -4.1773263810E+00 (Ha/atom) +Total free energy : -3.3418611048E+01 (Ha) +Band structure energy : 5.1700653139E-01 (Ha) +Exchange correlation energy : -1.2622742705E+01 (Ha) Self and correction energy : -5.7507863130E+01 (Ha) --Entropy*kb*T : -1.4551535516E-07 (Ha) -Fermi level : 2.1065908014E-01 (Ha) -RMS force : 1.2118737203E-02 (Ha/Bohr) -Maximum force : 9.6949897623E-02 (Ha/Bohr) +-Entropy*kb*T : -1.4551546042E-07 (Ha) +Fermi level : 2.1065908011E-01 (Ha) +RMS force : 1.2118737786E-02 (Ha/Bohr) +Maximum force : 9.6949902284E-02 (Ha/Bohr) Time for force calculation : 0.091 (sec) -Pressure : 2.5953536379E+01 (GPa) -Maximum stress : 2.6125402017E+01 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 9.351 (sec) +Pressure : 2.5953537237E+01 (GPa) +Maximum stress : 2.6125402851E+01 (GPa) +Time for stress calculation : 0.147 (sec) +Relax step time : 12.932 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1794994634E+00 2.714E-02 0.765 -2 -4.1796455182E+00 1.316E-02 0.735 -3 -4.1796338137E+00 6.634E-03 0.727 -4 -4.1796683849E+00 5.378E-04 0.763 -5 -4.1796690199E+00 3.720E-04 0.707 -6 -4.1796691867E+00 1.693E-04 0.693 -7 -4.1796692238E+00 4.754E-05 0.675 -8 -4.1796692276E+00 3.127E-05 0.653 -9 -4.1796692265E+00 9.570E-06 0.647 -10 -4.1796692303E+00 5.475E-06 0.646 -11 -4.1796692314E+00 3.182E-06 0.616 -12 -4.1796692287E+00 1.336E-06 0.600 -13 -4.1796692309E+00 5.860E-07 0.617 +1 -4.1794994613E+00 2.714E-02 0.908 +2 -4.1796455161E+00 1.316E-02 0.819 +3 -4.1796338116E+00 6.634E-03 0.826 +4 -4.1796683828E+00 5.378E-04 0.830 +5 -4.1796690178E+00 3.720E-04 0.795 +6 -4.1796691847E+00 1.693E-04 0.786 +7 -4.1796692217E+00 4.754E-05 0.767 +8 -4.1796692255E+00 3.127E-05 0.755 +9 -4.1796692244E+00 9.570E-06 0.732 +10 -4.1796692282E+00 5.475E-06 1.125 +11 -4.1796692293E+00 3.182E-06 0.707 +12 -4.1796692266E+00 1.336E-06 0.890 +13 -4.1796692289E+00 5.860E-07 0.687 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1796692309E+00 (Ha/atom) -Total free energy : -3.3437353847E+01 (Ha) -Band structure energy : 4.8947501853E-01 (Ha) -Exchange correlation energy : -1.2612717710E+01 (Ha) +Free energy per atom : -4.1796692289E+00 (Ha/atom) +Total free energy : -3.3437353831E+01 (Ha) +Band structure energy : 4.8947504367E-01 (Ha) +Exchange correlation energy : -1.2612717719E+01 (Ha) Self and correction energy : -5.7507872040E+01 (Ha) --Entropy*kb*T : -7.0478202886E-08 (Ha) -Fermi level : 2.1076048072E-01 (Ha) -RMS force : 1.1223751026E-02 (Ha/Bohr) -Maximum force : 8.9790008207E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.4996091595E+01 (GPa) -Maximum stress : 2.5097525570E+01 (GPa) -Time for stress calculation : 0.145 (sec) -Relax step time : 9.368 (sec) +-Entropy*kb*T : -7.0478246624E-08 (Ha) +Fermi level : 2.1076048054E-01 (Ha) +RMS force : 1.1223752086E-02 (Ha/Bohr) +Maximum force : 8.9790016686E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.4996092494E+01 (GPa) +Maximum stress : 2.5097526458E+01 (GPa) +Time for stress calculation : 0.149 (sec) +Relax step time : 11.199 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1816150548E+00 2.774E-02 0.766 -2 -4.1817594507E+00 1.341E-02 0.739 -3 -4.1817494630E+00 6.303E-03 0.745 -4 -4.1817808498E+00 6.019E-04 0.737 -5 -4.1817815145E+00 3.544E-04 0.729 -6 -4.1817816719E+00 1.572E-04 1.866 -7 -4.1817817054E+00 5.950E-05 0.685 -8 -4.1817817112E+00 2.791E-05 0.657 -9 -4.1817817090E+00 8.610E-06 2.120 -10 -4.1817817130E+00 5.842E-06 1.214 -11 -4.1817817153E+00 4.057E-06 0.707 -12 -4.1817817108E+00 1.325E-06 1.391 -13 -4.1817817164E+00 7.481E-07 0.641 +1 -4.1816150530E+00 2.774E-02 0.864 +2 -4.1817594489E+00 1.341E-02 0.824 +3 -4.1817494612E+00 6.303E-03 0.834 +4 -4.1817808480E+00 6.019E-04 0.833 +5 -4.1817815127E+00 3.544E-04 0.801 +6 -4.1817816701E+00 1.572E-04 0.789 +7 -4.1817817036E+00 5.950E-05 0.807 +8 -4.1817817094E+00 2.791E-05 0.751 +9 -4.1817817072E+00 8.610E-06 0.736 +10 -4.1817817112E+00 5.842E-06 0.722 +11 -4.1817817135E+00 4.057E-06 0.708 +12 -4.1817817089E+00 1.325E-06 0.695 +13 -4.1817817146E+00 7.481E-07 0.692 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1817817164E+00 (Ha/atom) -Total free energy : -3.3454253731E+01 (Ha) -Band structure energy : 4.6247427246E-01 (Ha) -Exchange correlation energy : -1.2602972583E+01 (Ha) +Free energy per atom : -4.1817817146E+00 (Ha/atom) +Total free energy : -3.3454253717E+01 (Ha) +Band structure energy : 4.6247429722E-01 (Ha) +Exchange correlation energy : -1.2602972592E+01 (Ha) Self and correction energy : -5.7507881555E+01 (Ha) --Entropy*kb*T : -3.6789812250E-08 (Ha) -Fermi level : 2.1110631480E-01 (Ha) -RMS force : 9.8167225717E-03 (Ha/Bohr) -Maximum force : 7.8533780573E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.4018957451E+01 (GPa) -Maximum stress : 2.4076281125E+01 (GPa) -Time for stress calculation : 0.150 (sec) -Relax step time : 13.534 (sec) +-Entropy*kb*T : -3.6789833923E-08 (Ha) +Fermi level : 2.1110631434E-01 (Ha) +RMS force : 9.8167240979E-03 (Ha/Bohr) +Maximum force : 7.8533792783E-02 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.4018958346E+01 (GPa) +Maximum stress : 2.4076282016E+01 (GPa) +Time for stress calculation : 0.147 (sec) +Relax step time : 10.682 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1834002543E+00 2.821E-02 1.092 -2 -4.1835432511E+00 1.360E-02 0.738 -3 -4.1835362732E+00 5.807E-03 0.738 -4 -4.1835630920E+00 6.717E-04 0.736 -5 -4.1835637989E+00 3.344E-04 0.762 -6 -4.1835639468E+00 1.466E-04 0.699 -7 -4.1835639780E+00 6.603E-05 0.682 -8 -4.1835639849E+00 2.569E-05 0.670 -9 -4.1835639840E+00 8.616E-06 0.644 -10 -4.1835639864E+00 8.486E-06 0.644 -11 -4.1835639883E+00 4.850E-06 0.624 -12 -4.1835639853E+00 1.365E-06 0.634 -13 -4.1835639912E+00 5.941E-07 0.607 +1 -4.1834002529E+00 2.821E-02 0.867 +2 -4.1835432496E+00 1.360E-02 0.833 +3 -4.1835362717E+00 5.807E-03 0.833 +4 -4.1835630905E+00 6.717E-04 0.835 +5 -4.1835637974E+00 3.344E-04 0.804 +6 -4.1835639454E+00 1.466E-04 0.794 +7 -4.1835639765E+00 6.603E-05 0.775 +8 -4.1835639834E+00 2.569E-05 0.758 +9 -4.1835639825E+00 8.616E-06 0.735 +10 -4.1835639849E+00 8.486E-06 0.733 +11 -4.1835639869E+00 4.850E-06 0.716 +12 -4.1835639838E+00 1.365E-06 0.704 +13 -4.1835639897E+00 5.941E-07 0.695 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1835639912E+00 (Ha/atom) -Total free energy : -3.3468511930E+01 (Ha) -Band structure energy : 4.3566335524E-01 (Ha) -Exchange correlation energy : -1.2593922588E+01 (Ha) +Free energy per atom : -4.1835639897E+00 (Ha/atom) +Total free energy : -3.3468511918E+01 (Ha) +Band structure energy : 4.3566338008E-01 (Ha) +Exchange correlation energy : -1.2593922596E+01 (Ha) Self and correction energy : -5.7507890929E+01 (Ha) --Entropy*kb*T : -1.9307603509E-08 (Ha) -Fermi level : 2.1184063295E-01 (Ha) -RMS force : 7.9324132161E-03 (Ha/Bohr) -Maximum force : 6.3459305729E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.3072359533E+01 (GPa) -Maximum stress : 2.3102584824E+01 (GPa) -Time for stress calculation : 0.146 (sec) -Relax step time : 9.809 (sec) +-Entropy*kb*T : -1.9307615066E-08 (Ha) +Fermi level : 2.1184063213E-01 (Ha) +RMS force : 7.9324151488E-03 (Ha/Bohr) +Maximum force : 6.3459321190E-02 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.3072360375E+01 (GPa) +Maximum stress : 2.3102585666E+01 (GPa) +Time for stress calculation : 0.147 (sec) +Relax step time : 10.638 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1847668774E+00 2.869E-02 0.765 -2 -4.1849088111E+00 1.381E-02 1.139 -3 -4.1849044149E+00 5.355E-03 0.733 -4 -4.1849273524E+00 7.455E-04 0.736 -5 -4.1849281193E+00 3.227E-04 0.777 -6 -4.1849282620E+00 1.416E-04 0.697 -7 -4.1849282924E+00 7.003E-05 0.689 -8 -4.1849283006E+00 2.422E-05 0.666 -9 -4.1849282994E+00 9.680E-06 0.644 -10 -4.1849283038E+00 1.016E-05 0.642 -11 -4.1849283038E+00 4.889E-06 0.622 -12 -4.1849283021E+00 1.464E-06 0.631 -13 -4.1849283064E+00 4.758E-07 0.609 +1 -4.1847668764E+00 2.869E-02 0.923 +2 -4.1849088100E+00 1.381E-02 0.838 +3 -4.1849044138E+00 5.355E-03 0.827 +4 -4.1849273513E+00 7.455E-04 0.831 +5 -4.1849281182E+00 3.227E-04 0.804 +6 -4.1849282609E+00 1.416E-04 0.791 +7 -4.1849282914E+00 7.003E-05 0.782 +8 -4.1849282996E+00 2.422E-05 0.758 +9 -4.1849282983E+00 9.680E-06 0.738 +10 -4.1849283028E+00 1.016E-05 0.733 +11 -4.1849283028E+00 4.889E-06 0.679 +12 -4.1849283011E+00 1.464E-06 0.708 +13 -4.1849283054E+00 4.758E-07 0.698 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1849283064E+00 (Ha/atom) -Total free energy : -3.3479426452E+01 (Ha) -Band structure energy : 4.0868407325E-01 (Ha) -Exchange correlation energy : -1.2585958517E+01 (Ha) +Free energy per atom : -4.1849283054E+00 (Ha/atom) +Total free energy : -3.3479426443E+01 (Ha) +Band structure energy : 4.0868409831E-01 (Ha) +Exchange correlation energy : -1.2585958524E+01 (Ha) Self and correction energy : -5.7507899299E+01 (Ha) --Entropy*kb*T : -1.0066975793E-08 (Ha) -Fermi level : 2.1303331872E-01 (Ha) -RMS force : 5.6544900157E-03 (Ha/Bohr) -Maximum force : 4.5235920126E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 2.2205655963E+01 (GPa) -Maximum stress : 2.2219635926E+01 (GPa) -Time for stress calculation : 0.147 (sec) -Relax step time : 9.881 (sec) +-Entropy*kb*T : -1.0066981793E-08 (Ha) +Fermi level : 2.1303331731E-01 (Ha) +RMS force : 5.6544922651E-03 (Ha/Bohr) +Maximum force : 4.5235938121E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 2.2205656711E+01 (GPa) +Maximum stress : 2.2219636678E+01 (GPa) +Time for stress calculation : 0.151 (sec) +Relax step time : 10.769 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1856474183E+00 2.981E-02 0.769 -2 -4.1857887711E+00 1.433E-02 0.748 -3 -4.1857867501E+00 4.931E-03 0.739 -4 -4.1858063058E+00 8.040E-04 0.743 -5 -4.1858071236E+00 3.193E-04 0.741 -6 -4.1858072633E+00 1.422E-04 0.725 -7 -4.1858072949E+00 7.307E-05 0.688 -8 -4.1858073030E+00 2.283E-05 0.669 -9 -4.1858073012E+00 9.183E-06 0.648 -10 -4.1858073084E+00 1.038E-05 0.642 -11 -4.1858073065E+00 5.064E-06 0.623 -12 -4.1858073053E+00 2.169E-06 0.641 -13 -4.1858073103E+00 5.484E-07 0.609 +1 -4.1856474177E+00 2.981E-02 0.864 +2 -4.1857887705E+00 1.433E-02 0.832 +3 -4.1857867496E+00 4.931E-03 0.832 +4 -4.1858063052E+00 8.040E-04 0.835 +5 -4.1858071230E+00 3.193E-04 0.803 +6 -4.1858072627E+00 1.422E-04 0.790 +7 -4.1858072944E+00 7.307E-05 0.778 +8 -4.1858073025E+00 2.283E-05 0.763 +9 -4.1858073006E+00 9.183E-06 0.743 +10 -4.1858073078E+00 1.038E-05 0.736 +11 -4.1858073060E+00 5.064E-06 0.728 +12 -4.1858073047E+00 2.169E-06 0.712 +13 -4.1858073097E+00 5.484E-07 0.702 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1858073103E+00 (Ha/atom) -Total free energy : -3.3486458482E+01 (Ha) -Band structure energy : 3.8125479415E-01 (Ha) -Exchange correlation energy : -1.2579456822E+01 (Ha) +Free energy per atom : -4.1858073097E+00 (Ha/atom) +Total free energy : -3.3486458478E+01 (Ha) +Band structure energy : 3.8125481975E-01 (Ha) +Exchange correlation energy : -1.2579456828E+01 (Ha) Self and correction energy : -5.7507905769E+01 (Ha) --Entropy*kb*T : -5.4184753058E-09 (Ha) -Fermi level : 2.1468522410E-01 (Ha) -RMS force : 3.0997856523E-03 (Ha/Bohr) -Maximum force : 2.4798285218E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 2.1464646237E+01 (GPa) -Maximum stress : 2.1469348967E+01 (GPa) -Time for stress calculation : 0.149 (sec) -Relax step time : 10.002 (sec) +-Entropy*kb*T : -5.4184781918E-09 (Ha) +Fermi level : 2.1468522240E-01 (Ha) +RMS force : 3.0997880984E-03 (Ha/Bohr) +Maximum force : 2.4798304787E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 2.1464646850E+01 (GPa) +Maximum stress : 2.1469349583E+01 (GPa) +Time for stress calculation : 0.150 (sec) +Relax step time : 10.680 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1860256206E+00 2.511E-02 0.774 -2 -4.1860782221E+00 1.203E-02 0.777 -3 -4.1860778823E+00 2.881E-03 0.730 -4 -4.1860845854E+00 5.235E-04 0.728 -5 -4.1860849028E+00 2.113E-04 0.705 -6 -4.1860849569E+00 9.669E-05 0.737 -7 -4.1860849705E+00 4.997E-05 0.670 -8 -4.1860849718E+00 1.310E-05 0.660 -9 -4.1860849714E+00 3.711E-06 0.643 -10 -4.1860849731E+00 5.031E-06 0.635 -11 -4.1860849740E+00 3.456E-06 0.620 -12 -4.1860849717E+00 4.018E-06 0.615 -13 -4.1860849778E+00 4.788E-07 0.632 +1 -4.1860256204E+00 2.511E-02 0.860 +2 -4.1860782220E+00 1.203E-02 0.906 +3 -4.1860778822E+00 2.881E-03 0.825 +4 -4.1860845853E+00 5.235E-04 0.881 +5 -4.1860849027E+00 2.113E-04 0.801 +6 -4.1860849568E+00 9.669E-05 0.777 +7 -4.1860849703E+00 4.997E-05 0.768 +8 -4.1860849717E+00 1.310E-05 0.756 +9 -4.1860849713E+00 3.711E-06 0.737 +10 -4.1860849730E+00 5.031E-06 0.721 +11 -4.1860849739E+00 3.456E-06 0.704 +12 -4.1860849716E+00 4.018E-06 0.708 +13 -4.1860849777E+00 4.788E-07 0.701 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1860849778E+00 (Ha/atom) -Total free energy : -3.3488679823E+01 (Ha) -Band structure energy : 3.6432165175E-01 (Ha) -Exchange correlation energy : -1.2576376594E+01 (Ha) +Free energy per atom : -4.1860849777E+00 (Ha/atom) +Total free energy : -3.3488679822E+01 (Ha) +Band structure energy : 3.6432166292E-01 (Ha) +Exchange correlation energy : -1.2576376596E+01 (Ha) Self and correction energy : -5.7507908446E+01 (Ha) --Entropy*kb*T : -3.8972804505E-09 (Ha) -Fermi level : 2.1588758291E-01 (Ha) -RMS force : 1.4708561146E-03 (Ha/Bohr) -Maximum force : 1.1766848917E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 2.1093436483E+01 (GPa) -Maximum stress : 2.1095040163E+01 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 9.455 (sec) +-Entropy*kb*T : -3.8972812150E-09 (Ha) +Fermi level : 2.1588758223E-01 (Ha) +RMS force : 1.4708571958E-03 (Ha/Bohr) +Maximum force : 1.1766857566E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 2.1093436705E+01 (GPa) +Maximum stress : 2.1095040386E+01 (GPa) +Time for stress calculation : 0.151 (sec) +Relax step time : 10.702 (sec) =================================================================== Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1861161376E+00 2.781E-02 0.762 -2 -4.1861591085E+00 1.324E-02 0.724 -3 -4.1861591619E+00 2.497E-03 0.767 -4 -4.1861642180E+00 4.810E-04 0.729 -5 -4.1861644745E+00 1.986E-04 0.702 -6 -4.1861645187E+00 8.951E-05 0.687 -7 -4.1861645300E+00 4.643E-05 0.729 -8 -4.1861645304E+00 1.164E-05 0.656 -9 -4.1861645299E+00 3.358E-06 0.665 -10 -4.1861645311E+00 3.157E-06 0.626 -11 -4.1861645323E+00 2.010E-06 0.627 -12 -4.1861645291E+00 2.259E-06 0.607 -13 -4.1861645357E+00 9.248E-07 0.612 +1 -4.1861161375E+00 2.781E-02 0.857 +2 -4.1861591085E+00 1.324E-02 0.831 +3 -4.1861591619E+00 2.497E-03 0.827 +4 -4.1861642180E+00 4.810E-04 0.823 +5 -4.1861644744E+00 1.986E-04 0.488 +6 -4.1861645187E+00 8.951E-05 0.775 +7 -4.1861645300E+00 4.643E-05 0.766 +8 -4.1861645304E+00 1.164E-05 0.750 +9 -4.1861645299E+00 3.358E-06 0.732 +10 -4.1861645311E+00 3.157E-06 0.710 +11 -4.1861645323E+00 2.010E-06 0.699 +12 -4.1861645291E+00 2.259E-06 0.699 +13 -4.1861645357E+00 9.248E-07 0.702 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1861645357E+00 (Ha/atom) Total free energy : -3.3489316286E+01 (Ha) -Band structure energy : 3.4883194077E-01 (Ha) +Band structure energy : 3.4883194018E-01 (Ha) Exchange correlation energy : -1.2574230774E+01 (Ha) Self and correction energy : -5.7507910120E+01 (Ha) --Entropy*kb*T : -3.0614545668E-09 (Ha) -Fermi level : 2.1706899828E-01 (Ha) -RMS force : 2.0926524836E-05 (Ha/Bohr) -Maximum force : 1.6741219869E-04 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.0816727623E+01 (GPa) -Maximum stress : 2.0817111857E+01 (GPa) -Time for stress calculation : 0.147 (sec) -Relax step time : 9.418 (sec) +-Entropy*kb*T : -3.0614545401E-09 (Ha) +Fermi level : 2.1706899844E-01 (Ha) +RMS force : 2.0926590376E-05 (Ha/Bohr) +Maximum force : 1.6741272301E-04 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 2.0816727612E+01 (GPa) +Maximum stress : 2.0817111848E+01 (GPa) +Time for stress calculation : 0.150 (sec) +Relax step time : 11.193 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -1171,141 +1172,141 @@ Mesh spacing : 0.104592 (Bohr) Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1881039489E+00 6.507E-02 0.755 -2 -4.1902524214E+00 4.493E-02 1.117 -3 -4.1915132223E+00 1.364E-02 2.963 -4 -4.1916305079E+00 4.645E-03 1.688 -5 -4.1916360272E+00 1.791E-03 1.989 -6 -4.1916370109E+00 1.300E-03 0.667 -7 -4.1916381333E+00 2.703E-04 0.662 -8 -4.1916381773E+00 1.337E-04 0.648 -9 -4.1916381814E+00 5.428E-05 0.661 -10 -4.1916381831E+00 2.064E-05 0.629 -11 -4.1916381849E+00 8.120E-06 0.583 -12 -4.1916381798E+00 2.634E-06 0.582 -13 -4.1916381862E+00 1.912E-06 0.560 -14 -4.1916381841E+00 5.835E-07 0.544 +1 -4.1881039489E+00 6.507E-02 0.920 +2 -4.1902524214E+00 4.493E-02 0.826 +3 -4.1915132223E+00 1.364E-02 0.808 +4 -4.1916305079E+00 4.645E-03 0.785 +5 -4.1916360272E+00 1.791E-03 0.782 +6 -4.1916370109E+00 1.300E-03 0.766 +7 -4.1916381332E+00 2.703E-04 0.745 +8 -4.1916381773E+00 1.337E-04 0.725 +9 -4.1916381814E+00 5.428E-05 0.705 +10 -4.1916381830E+00 2.064E-05 0.692 +11 -4.1916381849E+00 8.120E-06 0.696 +12 -4.1916381798E+00 2.634E-06 0.652 +13 -4.1916381862E+00 1.912E-06 0.640 +14 -4.1916381840E+00 5.835E-07 0.633 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1916381841E+00 (Ha/atom) +Free energy per atom : -4.1916381840E+00 (Ha/atom) Total free energy : -3.3533105472E+01 (Ha) -Band structure energy : -1.5661329950E+00 (Ha) +Band structure energy : -1.5661329955E+00 (Ha) Exchange correlation energy : -1.1944828161E+01 (Ha) Self and correction energy : -5.7508001749E+01 (Ha) --Entropy*kb*T : -1.3487788354E-08 (Ha) -Fermi level : 1.3708306078E-01 (Ha) -RMS force : 1.6143904670E-03 (Ha/Bohr) -Maximum force : 1.2915123736E-02 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : -6.1291162644E+00 (GPa) -Maximum stress : 6.1292112084E+00 (GPa) -Time for stress calculation : 0.125 (sec) -Relax step time : 14.567 (sec) +-Entropy*kb*T : -1.3487788663E-08 (Ha) +Fermi level : 1.3708306080E-01 (Ha) +RMS force : 1.6143904984E-03 (Ha/Bohr) +Maximum force : 1.2915123988E-02 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : -6.1291162661E+00 (GPa) +Maximum stress : 6.1292112087E+00 (GPa) +Time for stress calculation : 0.122 (sec) +Relax step time : 10.887 (sec) =================================================================== Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1916445992E+00 1.456E-03 0.723 -2 -4.1916457736E+00 7.460E-04 0.705 -3 -4.1916461454E+00 1.573E-04 0.647 -4 -4.1916461630E+00 4.153E-05 0.615 -5 -4.1916461656E+00 1.167E-05 0.595 -6 -4.1916461619E+00 8.134E-06 0.581 -7 -4.1916461636E+00 1.693E-06 0.569 -8 -4.1916461573E+00 4.548E-07 0.543 +1 -4.1916445992E+00 1.456E-03 0.791 +2 -4.1916457736E+00 7.460E-04 0.751 +3 -4.1916461454E+00 1.573E-04 0.733 +4 -4.1916461629E+00 4.153E-05 0.704 +5 -4.1916461656E+00 1.167E-05 0.721 +6 -4.1916461619E+00 8.134E-06 0.668 +7 -4.1916461636E+00 1.693E-06 0.652 +8 -4.1916461573E+00 4.549E-07 0.683 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1916461573E+00 (Ha/atom) Total free energy : -3.3533169259E+01 (Ha) -Band structure energy : -1.5655785114E+00 (Ha) +Band structure energy : -1.5655785120E+00 (Ha) Exchange correlation energy : -1.1944942954E+01 (Ha) Self and correction energy : -5.7508001735E+01 (Ha) --Entropy*kb*T : -1.3163110102E-08 (Ha) +-Entropy*kb*T : -1.3163110399E-08 (Ha) Fermi level : 1.3704815369E-01 (Ha) -RMS force : 1.5779934306E-03 (Ha/Bohr) -Maximum force : 1.2623947445E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) -Pressure : -6.1272278024E+00 (GPa) -Maximum stress : 6.1273245580E+00 (GPa) -Time for stress calculation : 0.123 (sec) -Relax step time : 5.409 (sec) +RMS force : 1.5779934692E-03 (Ha/Bohr) +Maximum force : 1.2623947753E-02 (Ha/Bohr) +Time for force calculation : 0.076 (sec) +Pressure : -6.1272278044E+00 (GPa) +Maximum stress : 6.1273245631E+00 (GPa) +Time for stress calculation : 0.136 (sec) +Relax step time : 6.168 (sec) =================================================================== Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1910353466E+00 3.160E-02 0.749 -2 -4.1915742222E+00 1.689E-02 0.704 -3 -4.1917618107E+00 3.736E-03 0.683 -4 -4.1917733777E+00 8.305E-04 0.702 -5 -4.1917738944E+00 2.551E-04 0.648 -6 -4.1917739333E+00 1.767E-04 0.629 -7 -4.1917739537E+00 3.675E-05 0.621 -8 -4.1917739531E+00 9.247E-06 0.586 -9 -4.1917739522E+00 4.764E-06 0.612 -10 -4.1917739571E+00 2.834E-06 0.556 -11 -4.1917739545E+00 1.198E-06 0.553 -12 -4.1917739623E+00 6.700E-07 0.545 +1 -4.1910353463E+00 3.160E-02 0.875 +2 -4.1915742222E+00 1.689E-02 0.797 +3 -4.1917618108E+00 3.736E-03 0.774 +4 -4.1917733777E+00 8.305E-04 0.862 +5 -4.1917738944E+00 2.551E-04 0.801 +6 -4.1917739333E+00 1.767E-04 0.723 +7 -4.1917739538E+00 3.675E-05 0.711 +8 -4.1917739531E+00 9.247E-06 0.674 +9 -4.1917739522E+00 4.763E-06 0.658 +10 -4.1917739571E+00 2.832E-06 0.646 +11 -4.1917739546E+00 1.198E-06 0.639 +12 -4.1917739623E+00 6.699E-07 0.636 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1917739623E+00 (Ha/atom) Total free energy : -3.3534191699E+01 (Ha) -Band structure energy : -1.5536068386E+00 (Ha) +Band structure energy : -1.5536068367E+00 (Ha) Exchange correlation energy : -1.1947701416E+01 (Ha) Self and correction energy : -5.7508001031E+01 (Ha) --Entropy*kb*T : -8.4002736586E-09 (Ha) -Fermi level : 1.3623923834E-01 (Ha) -RMS force : 7.7616243466E-04 (Ha/Bohr) -Maximum force : 6.2092994773E-03 (Ha/Bohr) +-Entropy*kb*T : -8.4002731055E-09 (Ha) +Fermi level : 1.3623923815E-01 (Ha) +RMS force : 7.7616226987E-04 (Ha/Bohr) +Maximum force : 6.2092981590E-03 (Ha/Bohr) Time for force calculation : 0.075 (sec) -Pressure : -6.0737942046E+00 (GPa) -Maximum stress : 6.0738833523E+00 (GPa) -Time for stress calculation : 0.121 (sec) -Relax step time : 8.093 (sec) +Pressure : -6.0737941944E+00 (GPa) +Maximum stress : 6.0738833389E+00 (GPa) +Time for stress calculation : 0.123 (sec) +Relax step time : 9.298 (sec) =================================================================== Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1917726319E+00 6.881E-02 0.701 -2 -4.1918082643E+00 3.234E-02 0.676 -3 -4.1918078382E+00 2.781E-03 0.707 -4 -4.1918132307E+00 7.634E-04 0.665 -5 -4.1918136134E+00 3.567E-04 0.652 -6 -4.1918136719E+00 1.411E-04 0.627 -7 -4.1918136806E+00 6.040E-05 0.614 -8 -4.1918136867E+00 2.209E-05 0.621 -9 -4.1918136911E+00 7.910E-06 0.581 -10 -4.1918136882E+00 3.481E-06 0.568 -11 -4.1918136854E+00 3.496E-06 0.560 -12 -4.1918136900E+00 1.195E-06 0.591 -13 -4.1918136946E+00 7.906E-07 0.558 +1 -4.1917726360E+00 6.880E-02 0.795 +2 -4.1918082649E+00 3.234E-02 0.768 +3 -4.1918078377E+00 2.781E-03 0.761 +4 -4.1918132307E+00 7.634E-04 0.760 +5 -4.1918136134E+00 3.566E-04 0.739 +6 -4.1918136719E+00 1.411E-04 0.716 +7 -4.1918136806E+00 6.040E-05 0.704 +8 -4.1918136867E+00 2.209E-05 0.698 +9 -4.1918136911E+00 7.909E-06 0.672 +10 -4.1918136882E+00 3.480E-06 0.654 +11 -4.1918136854E+00 3.493E-06 0.651 +12 -4.1918136900E+00 1.195E-06 0.640 +13 -4.1918136946E+00 7.908E-07 0.632 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1918136946E+00 (Ha/atom) Total free energy : -3.3534509557E+01 (Ha) -Band structure energy : -1.5421771741E+00 (Ha) -Exchange correlation energy : -1.1950827723E+01 (Ha) +Band structure energy : -1.5421771746E+00 (Ha) +Exchange correlation energy : -1.1950827722E+01 (Ha) Self and correction energy : -5.7508000467E+01 (Ha) --Entropy*kb*T : -6.0905360384E-09 (Ha) -Fermi level : 1.3540370907E-01 (Ha) -RMS force : 2.2213822965E-05 (Ha/Bohr) -Maximum force : 1.7771058372E-04 (Ha/Bohr) -Time for force calculation : 0.076 (sec) -Pressure : -5.9999788454E+00 (GPa) -Maximum stress : 6.0000204056E+00 (GPa) -Time for stress calculation : 0.121 (sec) -Relax step time : 8.585 (sec) +-Entropy*kb*T : -6.0905361038E-09 (Ha) +Fermi level : 1.3540370919E-01 (Ha) +RMS force : 2.2213724869E-05 (Ha/Bohr) +Maximum force : 1.7770979896E-04 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : -5.9999788485E+00 (GPa) +Maximum stress : 6.0000204116E+00 (GPa) +Time for stress calculation : 0.122 (sec) +Relax step time : 9.694 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.565110474277 10.565110474277 10.565110474277 +CELL: 10.565110474109 10.565110474109 10.565110474109 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1315,82 +1316,82 @@ Mesh spacing : 0.102574 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1890521483E+00 7.765E-02 0.850 -2 -4.1908728891E+00 5.746E-02 0.737 -3 -4.1930782234E+00 1.258E-02 0.723 -4 -4.1931765488E+00 4.470E-03 0.716 -5 -4.1931811774E+00 1.659E-03 0.683 -6 -4.1931821557E+00 8.257E-04 0.666 -7 -4.1931824934E+00 4.094E-04 0.688 -8 -4.1931826007E+00 1.071E-04 0.665 -9 -4.1931826023E+00 6.151E-05 0.647 -10 -4.1931826098E+00 2.594E-05 0.610 -11 -4.1931826110E+00 9.723E-06 0.624 -12 -4.1931826053E+00 3.635E-06 0.573 -13 -4.1931826101E+00 1.107E-06 0.573 -14 -4.1931826110E+00 1.189E-06 0.588 -15 -4.1931826045E+00 4.781E-07 0.539 +1 -4.1890521483E+00 7.765E-02 0.885 +2 -4.1908728891E+00 5.746E-02 0.835 +3 -4.1930782234E+00 1.258E-02 0.820 +4 -4.1931765488E+00 4.470E-03 0.796 +5 -4.1931811775E+00 1.659E-03 0.773 +6 -4.1931821557E+00 8.257E-04 0.759 +7 -4.1931824934E+00 4.094E-04 0.778 +8 -4.1931826007E+00 1.071E-04 0.744 +9 -4.1931826023E+00 6.151E-05 0.716 +10 -4.1931826098E+00 2.594E-05 0.699 +11 -4.1931826110E+00 9.723E-06 0.690 +12 -4.1931826053E+00 3.635E-06 0.671 +13 -4.1931826101E+00 1.107E-06 0.651 +14 -4.1931826110E+00 1.189E-06 0.643 +15 -4.1931826045E+00 4.781E-07 0.630 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1931826045E+00 (Ha/atom) Total free energy : -3.3545460836E+01 (Ha) -Band structure energy : -1.1943355919E+00 (Ha) +Band structure energy : -1.1943355923E+00 (Ha) Exchange correlation energy : -1.2065340742E+01 (Ha) Self and correction energy : -5.7507993735E+01 (Ha) --Entropy*kb*T : -4.8107575082E-09 (Ha) -Fermi level : 1.5032634062E-01 (Ha) -RMS force : 3.2513729741E-04 (Ha/Bohr) -Maximum force : 2.6010983792E-03 (Ha/Bohr) +-Entropy*kb*T : -4.8107697244E-09 (Ha) +Fermi level : 1.5032658367E-01 (Ha) +RMS force : 3.2513724135E-04 (Ha/Bohr) +Maximum force : 2.6010979308E-03 (Ha/Bohr) Time for force calculation : 0.079 (sec) -Pressure : -2.8908609043E+00 (GPa) -Maximum stress : 2.8909137813E+00 (GPa) -Time for stress calculation : 0.125 (sec) -Relax step time : 10.420 (sec) +Pressure : -2.8908609106E+00 (GPa) +Maximum stress : 2.8909137843E+00 (GPa) +Time for stress calculation : 0.127 (sec) +Relax step time : 11.655 (sec) =================================================================== Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931824682E+00 1.487E-03 0.710 -2 -4.1931836306E+00 8.288E-04 0.668 -3 -4.1931840886E+00 1.712E-04 0.657 -4 -4.1931841164E+00 4.021E-05 0.633 -5 -4.1931841168E+00 1.096E-05 0.617 -6 -4.1931841195E+00 7.408E-06 0.591 -7 -4.1931841183E+00 1.691E-06 0.574 -8 -4.1931841205E+00 4.658E-07 0.558 +1 -4.1931824682E+00 1.487E-03 0.804 +2 -4.1931836306E+00 8.288E-04 0.765 +3 -4.1931840887E+00 1.712E-04 0.775 +4 -4.1931841164E+00 4.021E-05 0.719 +5 -4.1931841168E+00 1.096E-05 0.699 +6 -4.1931841195E+00 7.407E-06 0.678 +7 -4.1931841183E+00 1.691E-06 0.662 +8 -4.1931841205E+00 4.659E-07 0.644 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1931841205E+00 (Ha/atom) Total free energy : -3.3545472964E+01 (Ha) -Band structure energy : -1.1949256172E+00 (Ha) +Band structure energy : -1.1949256176E+00 (Ha) Exchange correlation energy : -1.2065171431E+01 (Ha) Self and correction energy : -5.7507993813E+01 (Ha) --Entropy*kb*T : -4.8545781683E-09 (Ha) -Fermi level : 1.5036826221E-01 (Ha) -RMS force : 2.8216442334E-04 (Ha/Bohr) -Maximum force : 2.2573153867E-03 (Ha/Bohr) -Time for force calculation : 0.138 (sec) -Pressure : -2.8968285392E+00 (GPa) -Maximum stress : 2.8968683381E+00 (GPa) -Time for stress calculation : 0.130 (sec) -Relax step time : 5.507 (sec) +-Entropy*kb*T : -4.8545904056E-09 (Ha) +Fermi level : 1.5036850309E-01 (Ha) +RMS force : 2.8216436573E-04 (Ha/Bohr) +Maximum force : 2.2573149258E-03 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : -2.8968285441E+00 (GPa) +Maximum stress : 2.8968683385E+00 (GPa) +Time for stress calculation : 0.128 (sec) +Relax step time : 6.208 (sec) =================================================================== Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931697980E+00 4.882E-03 0.745 -2 -4.1931823854E+00 2.705E-03 0.712 -3 -4.1931873126E+00 5.566E-04 0.696 -4 -4.1931875739E+00 1.336E-04 0.679 -5 -4.1931875847E+00 3.595E-05 0.660 -6 -4.1931875864E+00 2.451E-05 0.614 -7 -4.1931875885E+00 5.597E-06 0.611 -8 -4.1931875805E+00 1.507E-06 0.569 -9 -4.1931875900E+00 7.162E-07 0.562 +1 -4.1931697980E+00 4.882E-03 0.820 +2 -4.1931823854E+00 2.705E-03 0.779 +3 -4.1931873126E+00 5.566E-04 0.764 +4 -4.1931875738E+00 1.336E-04 0.748 +5 -4.1931875847E+00 3.595E-05 0.717 +6 -4.1931875864E+00 2.451E-05 0.701 +7 -4.1931875885E+00 5.597E-06 0.686 +8 -4.1931875805E+00 1.507E-06 0.662 +9 -4.1931875900E+00 7.162E-07 0.645 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -1400,51 +1401,51 @@ Total free energy : -3.3545500720E+01 (Ha) Band structure energy : -1.1968679703E+00 (Ha) Exchange correlation energy : -1.2064621801E+01 (Ha) Self and correction energy : -5.7507994057E+01 (Ha) --Entropy*kb*T : -5.0055402843E-09 (Ha) -Fermi level : 1.5050625741E-01 (Ha) -RMS force : 1.4158665153E-04 (Ha/Bohr) -Maximum force : 1.1326932122E-03 (Ha/Bohr) +-Entropy*kb*T : -5.0055524996E-09 (Ha) +Fermi level : 1.5050649051E-01 (Ha) +RMS force : 1.4158663103E-04 (Ha/Bohr) +Maximum force : 1.1326930483E-03 (Ha/Bohr) Time for force calculation : 0.078 (sec) -Pressure : -2.9161172567E+00 (GPa) -Maximum stress : 2.9161261170E+00 (GPa) -Time for stress calculation : 0.126 (sec) -Relax step time : 6.301 (sec) +Pressure : -2.9161172556E+00 (GPa) +Maximum stress : 2.9161261070E+00 (GPa) +Time for stress calculation : 0.127 (sec) +Relax step time : 7.002 (sec) =================================================================== Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931878500E+00 1.390E-02 0.713 -2 -4.1931886478E+00 6.605E-03 0.682 -3 -4.1931886164E+00 4.505E-04 0.662 -4 -4.1931887492E+00 1.308E-04 0.683 -5 -4.1931887579E+00 7.649E-05 0.625 -6 -4.1931887617E+00 2.433E-05 0.617 -7 -4.1931887641E+00 9.493E-06 0.618 -8 -4.1931887648E+00 3.408E-06 0.585 -9 -4.1931887642E+00 1.278E-06 0.587 -10 -4.1931887678E+00 6.278E-07 0.553 +1 -4.1931878500E+00 1.390E-02 0.786 +2 -4.1931886478E+00 6.607E-03 0.741 +3 -4.1931886164E+00 4.505E-04 0.746 +4 -4.1931887492E+00 1.309E-04 0.760 +5 -4.1931887579E+00 7.651E-05 0.741 +6 -4.1931887617E+00 2.433E-05 0.704 +7 -4.1931887641E+00 9.493E-06 0.694 +8 -4.1931887648E+00 3.409E-06 0.674 +9 -4.1931887642E+00 1.279E-06 0.652 +10 -4.1931887678E+00 6.278E-07 0.636 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1931887678E+00 (Ha/atom) Total free energy : -3.3545510142E+01 (Ha) -Band structure energy : -1.1988291950E+00 (Ha) +Band structure energy : -1.1988291949E+00 (Ha) Exchange correlation energy : -1.2064079051E+01 (Ha) Self and correction energy : -5.7507994284E+01 (Ha) --Entropy*kb*T : -5.1697194600E-09 (Ha) -Fermi level : 1.5064586924E-01 (Ha) -RMS force : 1.9032418862E-07 (Ha/Bohr) -Maximum force : 1.5225935090E-06 (Ha/Bohr) -Time for force calculation : 0.078 (sec) -Pressure : -2.9349512902E+00 (GPa) -Maximum stress : 2.9349698889E+00 (GPa) +-Entropy*kb*T : -5.1697316081E-09 (Ha) +Fermi level : 1.5064609454E-01 (Ha) +RMS force : 1.9033577447E-07 (Ha/Bohr) +Maximum force : 1.5226861958E-06 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : -2.9349512867E+00 (GPa) +Maximum stress : 2.9349698871E+00 (GPa) Time for stress calculation : 0.127 (sec) -Relax step time : 6.770 (sec) +Relax step time : 7.604 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.384102928663 10.384102928663 10.384102928663 +CELL: 10.3841029289387 10.3841029289387 10.3841029289387 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1454,133 +1455,133 @@ Mesh spacing : 0.100817 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1886804443E+00 8.319E-02 0.821 -2 -4.1907833973E+00 6.192E-02 0.739 -3 -4.1933865705E+00 1.285E-02 0.735 -4 -4.1934928577E+00 4.585E-03 0.710 -5 -4.1934985538E+00 1.875E-03 0.688 -6 -4.1934998998E+00 6.970E-04 0.672 -7 -4.1935000921E+00 4.009E-04 0.675 -8 -4.1935001975E+00 9.510E-05 0.658 -9 -4.1935001966E+00 5.436E-05 0.637 -10 -4.1935002035E+00 2.718E-05 0.625 -11 -4.1935002053E+00 9.840E-06 0.628 -12 -4.1935001987E+00 3.809E-06 0.578 -13 -4.1935002050E+00 7.657E-07 0.571 +1 -4.1886804443E+00 8.319E-02 0.894 +2 -4.1907833973E+00 6.192E-02 0.834 +3 -4.1933865705E+00 1.285E-02 0.831 +4 -4.1934928577E+00 4.585E-03 0.803 +5 -4.1934985538E+00 1.875E-03 0.778 +6 -4.1934998998E+00 6.970E-04 0.767 +7 -4.1935000921E+00 4.009E-04 0.757 +8 -4.1935001975E+00 9.510E-05 0.781 +9 -4.1935001966E+00 5.436E-05 0.720 +10 -4.1935002035E+00 2.718E-05 0.712 +11 -4.1935002053E+00 9.840E-06 0.700 +12 -4.1935001987E+00 3.809E-06 0.689 +13 -4.1935002050E+00 7.658E-07 0.658 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935002050E+00 (Ha/atom) Total free energy : -3.3548001640E+01 (Ha) -Band structure energy : -8.7665399515E-01 (Ha) +Band structure energy : -8.7665399578E-01 (Ha) Exchange correlation energy : -1.2170157306E+01 (Ha) Self and correction energy : -5.7507982139E+01 (Ha) --Entropy*kb*T : -4.2171846181E-09 (Ha) -Fermi level : 1.6433716270E-01 (Ha) -RMS force : 3.3538621051E-04 (Ha/Bohr) -Maximum force : 2.6830896841E-03 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 6.4605125047E-01 (GPa) -Maximum stress : 2.1303855101E+00 (GPa) -Time for stress calculation : 0.129 (sec) -Relax step time : 9.279 (sec) +-Entropy*kb*T : -4.2171936849E-09 (Ha) +Fermi level : 1.6433737108E-01 (Ha) +RMS force : 3.3538620255E-04 (Ha/Bohr) +Maximum force : 2.6830896204E-03 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : 6.4605124466E-01 (GPa) +Maximum stress : 2.1303855088E+00 (GPa) +Time for stress calculation : 0.131 (sec) +Relax step time : 10.454 (sec) =================================================================== Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935000190E+00 1.519E-03 0.716 -2 -4.1935012361E+00 8.543E-04 0.776 -3 -4.1935017305E+00 1.495E-04 0.666 -4 -4.1935017531E+00 4.753E-05 0.630 -5 -4.1935017543E+00 1.057E-05 0.621 -6 -4.1935017555E+00 6.747E-06 0.594 -7 -4.1935017563E+00 1.771E-06 0.581 -8 -4.1935017547E+00 5.402E-07 0.566 +1 -4.1935000190E+00 1.519E-03 0.816 +2 -4.1935012361E+00 8.543E-04 0.772 +3 -4.1935017305E+00 1.495E-04 0.756 +4 -4.1935017531E+00 4.753E-05 0.724 +5 -4.1935017543E+00 1.057E-05 0.708 +6 -4.1935017555E+00 6.747E-06 0.679 +7 -4.1935017563E+00 1.771E-06 0.664 +8 -4.1935017547E+00 5.402E-07 0.655 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935017547E+00 (Ha/atom) Total free energy : -3.3548014037E+01 (Ha) -Band structure energy : -8.7728274331E-01 (Ha) +Band structure energy : -8.7728274386E-01 (Ha) Exchange correlation energy : -1.2169991204E+01 (Ha) Self and correction energy : -5.7507982242E+01 (Ha) --Entropy*kb*T : -4.2422684067E-09 (Ha) -Fermi level : 1.6438116524E-01 (Ha) -RMS force : 2.8813809588E-04 (Ha/Bohr) -Maximum force : 2.3051047670E-03 (Ha/Bohr) +-Entropy*kb*T : -4.2422774691E-09 (Ha) +Fermi level : 1.6438137247E-01 (Ha) +RMS force : 2.8813809140E-04 (Ha/Bohr) +Maximum force : 2.3051047312E-03 (Ha/Bohr) Time for force calculation : 0.081 (sec) -Pressure : 6.3851850155E-01 (GPa) -Maximum stress : 2.1327236528E+00 (GPa) -Time for stress calculation : 0.157 (sec) -Relax step time : 5.622 (sec) +Pressure : 6.3851849486E-01 (GPa) +Maximum stress : 2.1327236524E+00 (GPa) +Time for stress calculation : 0.131 (sec) +Relax step time : 6.244 (sec) =================================================================== Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1934888916E+00 4.631E-03 0.736 -2 -4.1935002583E+00 2.591E-03 0.690 -3 -4.1935048497E+00 4.488E-04 0.672 -4 -4.1935050246E+00 1.467E-04 0.684 -5 -4.1935050385E+00 3.215E-05 0.636 -6 -4.1935050397E+00 2.065E-05 0.618 -7 -4.1935050408E+00 5.456E-06 0.604 -8 -4.1935050314E+00 1.643E-06 0.613 -9 -4.1935050435E+00 8.215E-07 0.582 +1 -4.1934888916E+00 4.631E-03 0.838 +2 -4.1935002583E+00 2.591E-03 0.780 +3 -4.1935048497E+00 4.488E-04 0.768 +4 -4.1935050246E+00 1.467E-04 0.754 +5 -4.1935050385E+00 3.215E-05 0.722 +6 -4.1935050397E+00 2.065E-05 0.711 +7 -4.1935050408E+00 5.456E-06 0.718 +8 -4.1935050313E+00 1.643E-06 0.664 +9 -4.1935050435E+00 8.215E-07 0.655 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935050435E+00 (Ha/atom) Total free energy : -3.3548040348E+01 (Ha) -Band structure energy : -8.7921089131E-01 (Ha) +Band structure energy : -8.7921089203E-01 (Ha) Exchange correlation energy : -1.2169491440E+01 (Ha) Self and correction energy : -5.7507982553E+01 (Ha) --Entropy*kb*T : -4.3221746932E-09 (Ha) -Fermi level : 1.6451555165E-01 (Ha) -RMS force : 1.4440274814E-04 (Ha/Bohr) -Maximum force : 1.1552219851E-03 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 6.1591586114E-01 (GPa) -Maximum stress : 2.1395686067E+00 (GPa) -Time for stress calculation : 0.129 (sec) -Relax step time : 6.298 (sec) +-Entropy*kb*T : -4.3221836938E-09 (Ha) +Fermi level : 1.6451575481E-01 (Ha) +RMS force : 1.4440272009E-04 (Ha/Bohr) +Maximum force : 1.1552217607E-03 (Ha/Bohr) +Time for force calculation : 0.081 (sec) +Pressure : 6.1591585703E-01 (GPa) +Maximum stress : 2.1395686080E+00 (GPa) +Time for stress calculation : 0.131 (sec) +Relax step time : 7.099 (sec) =================================================================== Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935053141E+00 1.234E-02 0.698 -2 -4.1935060378E+00 5.845E-03 0.656 -3 -4.1935060156E+00 4.102E-04 0.668 -4 -4.1935061298E+00 1.132E-04 0.660 -5 -4.1935061365E+00 6.273E-05 0.642 -6 -4.1935061399E+00 2.009E-05 0.626 -7 -4.1935061432E+00 7.739E-06 0.600 -8 -4.1935061414E+00 2.703E-06 0.591 -9 -4.1935061426E+00 9.649E-07 0.568 +1 -4.1935053141E+00 1.234E-02 0.779 +2 -4.1935060378E+00 5.845E-03 0.744 +3 -4.1935060156E+00 4.102E-04 0.756 +4 -4.1935061298E+00 1.132E-04 0.752 +5 -4.1935061365E+00 6.273E-05 0.722 +6 -4.1935061399E+00 2.009E-05 0.713 +7 -4.1935061432E+00 7.739E-06 0.694 +8 -4.1935061414E+00 2.703E-06 0.681 +9 -4.1935061426E+00 9.649E-07 0.659 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935061426E+00 (Ha/atom) Total free energy : -3.3548049141E+01 (Ha) -Band structure energy : -8.8115028787E-01 (Ha) +Band structure energy : -8.8115028794E-01 (Ha) Exchange correlation energy : -1.2168999559E+01 (Ha) Self and correction energy : -5.7507982871E+01 (Ha) --Entropy*kb*T : -4.4094289740E-09 (Ha) -Fermi level : 1.6465136448E-01 (Ha) -RMS force : 3.7323904242E-08 (Ha/Bohr) -Maximum force : 2.9859123393E-07 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 5.9381653881E-01 (GPa) -Maximum stress : 2.1458355128E+00 (GPa) -Time for stress calculation : 0.129 (sec) -Relax step time : 6.162 (sec) +-Entropy*kb*T : -4.4094378950E-09 (Ha) +Fermi level : 1.6465156340E-01 (Ha) +RMS force : 3.7331249815E-08 (Ha/Bohr) +Maximum force : 2.9864999852E-07 (Ha/Bohr) +Time for force calculation : 0.082 (sec) +Pressure : 5.9381653786E-01 (GPa) +Maximum stress : 2.1458355160E+00 (GPa) +Time for stress calculation : 0.131 (sec) +Relax step time : 6.982 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4150046314447 10.4150046314447 10.4150046314447 +CELL: 10.4150046316329 10.4150046316329 10.4150046316329 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1590,41 +1591,41 @@ Mesh spacing : 0.101117 (Bohr) Self Consistent Field (SCF#41) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1889376453E+00 8.121E-02 0.787 -2 -4.1910036346E+00 5.985E-02 0.742 -3 -4.1934038770E+00 1.292E-02 0.739 -4 -4.1935100288E+00 4.587E-03 0.772 -5 -4.1935153153E+00 1.866E-03 0.704 -6 -4.1935166519E+00 7.438E-04 0.676 -7 -4.1935168951E+00 3.998E-04 0.662 -8 -4.1935169995E+00 9.569E-05 0.657 -9 -4.1935169984E+00 6.131E-05 0.630 -10 -4.1935170043E+00 2.612E-05 0.622 -11 -4.1935170067E+00 9.985E-06 0.619 -12 -4.1935170020E+00 3.112E-06 0.574 -13 -4.1935170057E+00 7.595E-07 0.575 +1 -4.1889376453E+00 8.121E-02 0.898 +2 -4.1910036346E+00 5.985E-02 0.837 +3 -4.1934038770E+00 1.292E-02 0.822 +4 -4.1935100287E+00 4.587E-03 0.814 +5 -4.1935153153E+00 1.866E-03 0.769 +6 -4.1935166519E+00 7.438E-04 0.762 +7 -4.1935168951E+00 3.998E-04 0.810 +8 -4.1935169995E+00 9.569E-05 0.742 +9 -4.1935169984E+00 6.131E-05 0.735 +10 -4.1935170043E+00 2.612E-05 0.707 +11 -4.1935170067E+00 9.985E-06 0.697 +12 -4.1935170020E+00 3.112E-06 0.661 +13 -4.1935170057E+00 7.595E-07 0.647 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935170057E+00 (Ha/atom) Total free energy : -3.3548136045E+01 (Ha) -Band structure energy : -9.3748479871E-01 (Ha) +Band structure energy : -9.3748479870E-01 (Ha) Exchange correlation energy : -1.2150453882E+01 (Ha) Self and correction energy : -5.7507985396E+01 (Ha) --Entropy*kb*T : -4.5876617549E-09 (Ha) -Fermi level : 1.6226556916E-01 (Ha) -RMS force : 5.9044777903E-05 (Ha/Bohr) -Maximum force : 4.7235822322E-04 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : -8.0349816712E-02 (GPa) -Maximum stress : 2.1423079253E+00 (GPa) -Time for stress calculation : 0.128 (sec) -Relax step time : 9.283 (sec) +-Entropy*kb*T : -4.5876254664E-09 (Ha) +Fermi level : 1.6226485957E-01 (Ha) +RMS force : 5.9044746372E-05 (Ha/Bohr) +Maximum force : 4.7235797098E-04 (Ha/Bohr) +Time for force calculation : 0.082 (sec) +Pressure : -8.0350425896E-02 (GPa) +Maximum stress : 2.1423079292E+00 (GPa) +Time for stress calculation : 0.132 (sec) +Relax step time : 10.442 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4113312654115 10.4113312654115 10.4113312654115 +CELL: 10.4113312410654 10.4113312410654 10.4113312410654 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1634,41 +1635,41 @@ Mesh spacing : 0.101081 (Bohr) Self Consistent Field (SCF#42) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1889125482E+00 8.145E-02 0.820 -2 -4.1909764759E+00 6.013E-02 0.742 -3 -4.1934038575E+00 1.292E-02 0.733 -4 -4.1935101552E+00 4.595E-03 0.728 -5 -4.1935155336E+00 1.864E-03 0.728 -6 -4.1935168650E+00 7.333E-04 0.666 -7 -4.1935170967E+00 4.004E-04 0.670 -8 -4.1935172015E+00 9.545E-05 0.653 -9 -4.1935172003E+00 6.006E-05 0.632 -10 -4.1935172065E+00 2.638E-05 0.616 -11 -4.1935172088E+00 9.905E-06 0.635 -12 -4.1935172040E+00 3.226E-06 0.603 -13 -4.1935172078E+00 7.543E-07 0.570 +1 -4.1889125481E+00 8.145E-02 0.889 +2 -4.1909764758E+00 6.013E-02 0.834 +3 -4.1934038575E+00 1.292E-02 0.837 +4 -4.1935101552E+00 4.595E-03 0.798 +5 -4.1935155336E+00 1.864E-03 0.767 +6 -4.1935168650E+00 7.333E-04 0.761 +7 -4.1935170967E+00 4.004E-04 0.752 +8 -4.1935172015E+00 9.545E-05 0.744 +9 -4.1935172003E+00 6.006E-05 0.719 +10 -4.1935172065E+00 2.638E-05 0.707 +11 -4.1935172088E+00 9.905E-06 0.699 +12 -4.1935172040E+00 3.226E-06 0.665 +13 -4.1935172078E+00 7.543E-07 0.669 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935172078E+00 (Ha/atom) Total free energy : -3.3548137662E+01 (Ha) -Band structure energy : -9.3081873258E-01 (Ha) -Exchange correlation energy : -1.2152648915E+01 (Ha) +Band structure energy : -9.3081868801E-01 (Ha) +Exchange correlation energy : -1.2152648930E+01 (Ha) Self and correction energy : -5.7507985112E+01 (Ha) --Entropy*kb*T : -4.5660083169E-09 (Ha) -Fermi level : 1.6254772594E-01 (Ha) -RMS force : 5.2158778032E-05 (Ha/Bohr) -Maximum force : 4.1727022426E-04 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : -1.6781326550E-03 (GPa) -Maximum stress : 2.1427785515E+00 (GPa) -Time for stress calculation : 0.129 (sec) -Relax step time : 9.290 (sec) +-Entropy*kb*T : -4.5659854954E-09 (Ha) +Fermi level : 1.6254726656E-01 (Ha) +RMS force : 5.2158694720E-05 (Ha/Bohr) +Maximum force : 4.1726955776E-04 (Ha/Bohr) +Time for force calculation : 0.082 (sec) +Pressure : -1.6783724582E-03 (GPa) +Maximum stress : 2.1427785571E+00 (GPa) +Time for stress calculation : 0.131 (sec) +Relax step time : 10.368 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 424.610 sec +Total walltime : 486.637 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt b/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt index f644cc37..1853188c 100644 --- a/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt +++ b/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt @@ -89,7 +89,7 @@ -1.3211754644E+00 -3.3774313118E+01 -1.3187537625E+00 -3.6179449586E+00 -1.3187537625E+00 -3.2254051708E+01 :RELAXSTEP: 4 -:E(Ha): -3.326270103914650E+01 +:E(Ha): -3.326270103914646E+01 :R(Bohr): 9.766538217113718 0.197334959142891 9.766551068511482 2.442857142857143 2.442857142857143 2.442857142857143 @@ -100,7 +100,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000451308414348 0.002019817450705 0.000452062970357 + 0.000451308406034 0.002019817449557 0.000452062970848 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2125222305E+01 1.4569524141E-01 -3.7174868958E+00 - 1.4569524141E-01 -3.3872860357E+01 1.4538787035E-01 - -3.7174868958E+00 1.4538787035E-01 -3.2125212308E+01 + -3.2125222306E+01 1.4569524139E-01 -3.7174868956E+00 + 1.4569524139E-01 -3.3872860358E+01 1.4538787036E-01 + -3.7174868956E+00 1.4538787036E-01 -3.2125212308E+01 :RELAXSTEP: 5 -:E(Ha): -3.326272167414950E+01 +:E(Ha): -3.326272167414946E+01 :R(Bohr): - 9.768050479757797 0.208179256791346 9.768067553910864 + 9.768050479690761 0.208179256807347 9.768067553893124 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -130,7 +130,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000323987795159 0.002474939172607 0.000324978622419 + 0.000323987795635 0.002474939172626 0.000324978629558 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.1944202601E+01 1.0295482787E-01 -3.9517909382E+00 - 1.0295482787E-01 -3.3878580749E+01 1.0275819339E-01 - -3.9517909382E+00 1.0275819339E-01 -3.1944190964E+01 + -3.1944202600E+01 1.0295482909E-01 -3.9517909386E+00 + 1.0295482909E-01 -3.3878580749E+01 1.0275819476E-01 + -3.9517909386E+00 1.0275819476E-01 -3.1944190964E+01 :RELAXSTEP: 6 -:E(Ha): -3.326376193057976E+01 +:E(Ha): -3.326376193057725E+01 :R(Bohr): - 0.022364625340975 0.404827586431397 0.022460426489763 + 0.022364625301567 0.404827586370648 0.022460427028985 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -160,7 +160,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.003788260952331 0.008045761526334 -0.003769596009704 + -0.003788261050685 0.008045761520163 -0.003769595994752 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.8995144591E+01 -9.0749979866E-01 -8.2884093413E+00 - -9.0749979866E-01 -3.3790345748E+01 -9.0724083150E-01 - -8.2884093413E+00 -9.0724083150E-01 -2.8995330620E+01 + -2.8995144591E+01 -9.0749980769E-01 -8.2884093404E+00 + -9.0749980769E-01 -3.3790345748E+01 -9.0724084258E-01 + -8.2884093404E+00 -9.0724084258E-01 -2.8995330622E+01 :RELAXSTEP: 7 -:E(Ha): -3.326446013638921E+01 +:E(Ha): -3.326446013637357E+01 :R(Bohr): - 9.715352656952561 0.571424841822692 9.715834938387086 + 9.715352655100753 0.571424841158146 9.715834939458947 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -190,7 +190,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.013571137690051 0.005393769755192 0.013674686247606 + 0.013571137481637 0.005393769838864 0.013674686637797 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -205,13 +205,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7516859777E+01 2.5703328300E+00 -1.1536975434E+01 - 2.5703328300E+00 -3.3560351666E+01 2.5639559381E+00 - -1.1536975434E+01 2.5639559381E+00 -2.7515110327E+01 + -2.7516859784E+01 2.5703328573E+00 -1.1536975426E+01 + 2.5703328573E+00 -3.3560351667E+01 2.5639559455E+00 + -1.1536975426E+01 2.5639559455E+00 -2.7515110326E+01 :RELAXSTEP: 8 -:E(Ha): -3.326518822194557E+01 +:E(Ha): -3.326518822195271E+01 :R(Bohr): - 0.029679171613846 0.605507702100826 0.030815769264922 + 0.029679167733663 0.605507701682248 0.030815772085523 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -220,7 +220,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.007998166991041 0.005471282457184 -0.007752813458967 + -0.007998167570039 0.005471282485108 -0.007752812590876 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -235,13 +235,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7348423622E+01 -1.4135523860E+00 -1.2012019163E+01 - -1.4135523860E+00 -3.3467979977E+01 -1.4196863417E+00 - -1.2012019163E+01 -1.4196863417E+00 -2.7350504956E+01 + -2.7348423617E+01 -1.4135523355E+00 -1.2012019155E+01 + -1.4135523355E+00 -3.3467979979E+01 -1.4196863421E+00 + -1.2012019155E+01 -1.4196863421E+00 -2.7350504963E+01 :RELAXSTEP: 9 -:E(Ha): -3.326543579208656E+01 +:E(Ha): -3.326543579208717E+01 :R(Bohr): - 0.002365340451915 0.607432555285699 0.003746209980744 + 0.002365336479930 0.607432555177726 0.003746214173629 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -250,7 +250,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.000947295489657 0.005852302916873 -0.000648968559794 + -0.000947296399764 0.005852302920288 -0.000648967706394 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -265,13 +265,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7332607764E+01 -1.3810032883E-01 -1.2008814958E+01 - -1.3810032883E-01 -3.3465348972E+01 -1.4838788100E-01 - -1.2008814958E+01 -1.4838788100E-01 -2.7332863648E+01 + -2.7332607764E+01 -1.3810030281E-01 -1.2008814956E+01 + -1.3810030281E-01 -3.3465348972E+01 -1.4838791739E-01 + -1.2008814956E+01 -1.4838791739E-01 -2.7332863649E+01 :RELAXSTEP: 10 -:E(Ha): -3.326551478694324E+01 +:E(Ha): -3.326551478694744E+01 :R(Bohr): - 9.769140872952583 0.622627611706313 9.771277169048680 + 9.769140866439956 0.622627611945731 9.771277175181050 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -280,7 +280,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000096484845037 0.005389282407612 0.000558986619532 + 0.000096483527511 0.005389282400624 0.000558988039518 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -295,13 +295,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7286376133E+01 6.6055684030E-02 -1.2250740111E+01 - 6.6055684030E-02 -3.3406444422E+01 4.9176683038E-02 - -1.2250740111E+01 4.9176683038E-02 -2.7286224678E+01 + -2.7286376133E+01 6.6055742652E-02 -1.2250740114E+01 + 6.6055742652E-02 -3.3406444420E+01 4.9176642372E-02 + -1.2250740114E+01 4.9176642372E-02 -2.7286224677E+01 :RELAXSTEP: 11 -:E(Ha): -3.326592490942790E+01 +:E(Ha): -3.326592490962176E+01 :R(Bohr): - 9.752773728194041 0.753068668690339 9.769801782448337 + 9.752773673277369 0.753068681720883 9.769801828954268 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -310,7 +310,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.001517694244478 0.001290640341445 0.005270761162078 + 0.001517684559859 0.001290639953246 0.005270773812030 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -325,13 +325,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7268148496E+01 5.7965810005E-01 -1.4261244021E+01 - 5.7965810005E-01 -3.2575321288E+01 4.2531406204E-01 - -1.4261244021E+01 4.2531406204E-01 -2.7262194451E+01 + -2.7268148559E+01 5.7965876674E-01 -1.4261244170E+01 + 5.7965876674E-01 -3.2575321143E+01 4.2531381370E-01 + -1.4261244170E+01 4.2531381370E-01 -2.7262194477E+01 :RELAXSTEP: 12 -:E(Ha): -3.326641704307161E+01 +:E(Ha): -3.326641704886350E+01 :R(Bohr): - 9.723312029358505 0.824933490973289 0.040965161600058 + 9.723311677766873 0.824933892832022 0.040965435796226 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -340,7 +340,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.008448833847726 -0.000393495130001 0.011122198373708 + -0.008448886612304 -0.000393503263233 0.011122281664966 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -355,13 +355,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 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4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.051021556529771 0.003915185471041 0.055589764529706 + -0.051021586305605 0.003915184289992 0.055589793628933 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -415,13 +415,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9000814767E+01 1.6104604451E+00 -1.1148106376E+01 - 1.6104604451E+00 -2.9105387592E+01 -1.0910515977E+00 - -1.1148106376E+01 -1.0910515977E+00 -2.9016267027E+01 + -2.9000817580E+01 1.6104598069E+00 -1.1148106476E+01 + 1.6104598069E+00 -2.9105381839E+01 -1.0910512976E+00 + -1.1148106476E+01 -1.0910512976E+00 -2.9016270105E+01 :RELAXSTEP: 15 -:E(Ha): -3.330230091470729E+01 +:E(Ha): -3.330230095366777E+01 :R(Bohr): - 9.305707090902164 0.831225790638464 0.465112932002465 + 9.305706795653084 0.831226082798364 0.465113224676618 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -430,7 +430,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.060792771910519 0.011193913796640 0.061000073491892 + -0.060792790037855 0.011193917548149 0.061000092532846 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -445,13 +445,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9646415341E+01 7.3964716717E-01 -8.7007370221E+00 - 7.3964716717E-01 -2.7766687085E+01 -7.1775519817E-01 - -8.7007370221E+00 -7.1775519817E-01 -2.9650863079E+01 + -2.9646417321E+01 7.3964630315E-01 -8.7007369388E+00 + 7.3964630315E-01 -2.7766682893E+01 -7.1775424980E-01 + -8.7007369388E+00 -7.1775424980E-01 -2.9650865091E+01 :RELAXSTEP: 16 -:E(Ha): -3.332028851984824E+01 +:E(Ha): -3.332028856364607E+01 :R(Bohr): - 9.165704345187162 0.857004820243058 0.605593083002192 + 9.165704050988573 0.857005113162215 0.605593376583937 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -460,7 +460,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.063239218879260 0.021643975762649 0.063280238204379 + -0.063239231324682 0.021643982397467 0.063280250844556 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -475,13 +475,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9821364481E+01 -9.5378858634E-02 -6.5488072760E+00 - -9.5378858634E-02 -2.7117506707E+01 9.6524377362E-02 - -6.5488072760E+00 9.6524377362E-02 -2.9823098691E+01 + -2.9821365344E+01 -9.5379504561E-02 -6.5488071252E+00 + -9.5379504561E-02 -2.7117503855E+01 9.6525043900E-02 + -6.5488071252E+00 9.6525043900E-02 -2.9823099565E+01 :RELAXSTEP: 17 -:E(Ha): -3.333899345421997E+01 +:E(Ha): -3.333899350100258E+01 :R(Bohr): - 9.028293104094530 0.904034584753635 0.743093454170644 + 9.028292810921398 0.904034882483071 0.743093747131904 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -490,7 +490,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.063072964066351 0.032987904193780 0.063084683693703 + -0.063072973148005 0.032987911010240 0.063084692835104 0.000000000000000 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4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.062279350447629 0.042942073019827 0.062283696859249 + -0.062279356885176 0.042942078643751 0.062283703318657 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -535,13 +535,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.8884221979E+01 -1.2468040712E+00 -3.6036556321E+00 - -1.2468040712E+00 -2.6929564961E+01 1.2496370595E+00 - -3.6036556321E+00 1.2496370595E+00 -2.8884599594E+01 + -2.8884220961E+01 -1.2468038099E+00 -3.6036552231E+00 + -1.2468038099E+00 -2.6929562979E+01 1.2496367997E+00 + -3.6036552231E+00 1.2496367997E+00 -2.8884598578E+01 :RELAXSTEP: 19 -:E(Ha): -3.337819836569643E+01 +:E(Ha): -3.337819841673039E+01 :R(Bohr): - 8.768548741261354 1.061047866750098 1.002871332294486 + 8.768548449832881 1.061048170216709 1.002871623676633 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -550,7 +550,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.061431794714353 0.049863051400193 0.061433773178266 + -0.061431797899601 0.049863053627561 0.061433776374061 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -565,13 +565,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.8059020094E+01 -1.3627482628E+00 -2.6901275022E+00 - -1.3627482628E+00 -2.6735392893E+01 1.3623848899E+00 - -2.6901275022E+00 1.3623848899E+00 -2.8059223329E+01 + -2.8059018526E+01 -1.3627475428E+00 -2.6901268259E+00 + -1.3627475428E+00 -2.6735390783E+01 1.3623841637E+00 + -2.6901268259E+00 1.3623841637E+00 -2.8059221762E+01 :RELAXSTEP: 20 -:E(Ha): -3.339817139993362E+01 +:E(Ha): -3.339817145061310E+01 :R(Bohr): - 8.645895308833580 1.160603389000325 1.125528714881798 + 8.645895017194727 1.160603691922846 1.125529006495184 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -580,7 +580,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.060055331887448 0.053257239962504 0.060056290187161 + -0.060055330422273 0.053257237118342 0.060056288727317 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -595,13 +595,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7137083054E+01 -1.1910489919E+00 -1.9405693483E+00 - -1.1910489919E+00 -2.6293600704E+01 1.1908379208E+00 - -1.9405693483E+00 1.1908379208E+00 -2.7137195135E+01 + -2.7137081019E+01 -1.1910478338E+00 -1.9405683048E+00 + -1.1910478338E+00 -2.6293598352E+01 1.1908367697E+00 + -1.9405683048E+00 1.1908367697E+00 -2.7137193101E+01 :RELAXSTEP: 21 -:E(Ha): -3.341791146386024E+01 +:E(Ha): -3.341791151353529E+01 :R(Bohr): - 8.526082217661791 1.266853980690403 1.245343717904662 + 8.526081925045901 1.266854281397336 1.245344010505784 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -610,7 +610,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.057331813791602 0.053345186745070 0.057332325764180 + -0.057331806648406 0.053345178850731 0.057332318623760 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -625,13 +625,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.6130349700E+01 -7.8685732241E-01 -1.2154824321E+00 - -7.8685732241E-01 -2.5613364908E+01 7.8757431868E-01 - -1.2154824321E+00 7.8757431868E-01 -2.6130413482E+01 + -2.6130347358E+01 -7.8685584737E-01 -1.2154810321E+00 + -7.8685584737E-01 -2.5613362415E+01 7.8757284477E-01 + -1.2154810321E+00 7.8757284477E-01 -2.6130411140E+01 :RELAXSTEP: 22 -:E(Ha): -3.343680985368905E+01 +:E(Ha): -3.343680990010492E+01 :R(Bohr): - 8.407939082252279 1.376781910826667 1.363487908331303 + 8.407938788803534 1.376782209737103 1.363488201771139 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -640,7 +640,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.052687388371777 0.050403421178918 0.052687664087994 + -0.052687375100368 0.050403407530284 0.052687650818109 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -655,13 +655,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.5102767603E+01 -2.4369744475E-01 -4.8860999398E-01 - -2.4369744475E-01 -2.4798865005E+01 2.4391497465E-01 - -4.8860999398E-01 2.4391497465E-01 -2.5102803313E+01 + -2.5102765155E+01 -2.4369581578E-01 -4.8860841697E-01 + -2.4369581578E-01 -2.4798862490E+01 2.4391334517E-01 + -4.8860841697E-01 2.4391334517E-01 -2.5102800866E+01 :RELAXSTEP: 23 -:E(Ha): -3.345376750599084E+01 +:E(Ha): -3.345376754578358E+01 :R(Bohr): - 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7.922500088914106 7.922500088914106 2.640833362971368 + 8.549359345990878 2.013967005677810 2.013974104635115 + 2.640833363023185 2.640833363023185 2.640833363023185 + 0.000000000000000 5.281666726046369 5.281666726046369 + 2.640833363023185 7.922500089069556 7.922500089069556 + 5.281666726046369 0.000000000000000 5.281666726046369 + 7.922500089069556 2.640833363023185 7.922500089069556 + 5.281666726046369 5.281666726046369 0.000000000000000 + 7.922500089069556 7.922500089069556 2.640833363023185 :F(Ha/Bohr): - -0.000674324130752 0.000674223022449 0.000674315218604 + -0.000674324112189 0.000674223004411 0.000674315201449 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1039,28 +1039,28 @@ 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 :CELL: 1.0563333452E+01 1.0563333452E+01 1.0563333452E+01 -:VOLUME: 1.1786991437E+03 +:VOLUME: 1.1786991438E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 2.9329384310E+00 2.1021984440E+00 2.1022368924E+00 - 2.1021984440E+00 2.9329099844E+00 -2.1021984532E+00 - 2.1022368924E+00 -2.1021984532E+00 2.9329386138E+00 + 2.9329356502E+00 2.1021984488E+00 2.1022368971E+00 + 2.1021984488E+00 2.9329072785E+00 -2.1021984583E+00 + 2.1022368971E+00 -2.1021984583E+00 2.9329359077E+00 :RELAXSTEP: 36 -:E(Ha): -3.354562201557116E+01 +:E(Ha): -3.354562201556013E+01 :R(Bohr): - 8.539691850921949 2.023633044663532 2.023641471584500 - 2.640833362971368 2.640833362971368 2.640833362971368 - 0.000000000000000 5.281666725942737 5.281666725942737 - 2.640833362971368 7.922500088914106 7.922500088914106 - 5.281666725942737 0.000000000000000 5.281666725942737 - 7.922500088914106 2.640833362971368 7.922500088914106 - 5.281666725942737 5.281666725942737 0.000000000000000 - 7.922500088914106 7.922500088914106 2.640833362971368 + 8.539691851216091 2.023633044618518 2.023641471539046 + 2.640833363023185 2.640833363023185 2.640833363023185 + 0.000000000000000 5.281666726046369 5.281666726046369 + 2.640833363023185 7.922500089069556 7.922500089069556 + 5.281666726046369 0.000000000000000 5.281666726046369 + 7.922500089069556 2.640833363023185 7.922500089069556 + 5.281666726046369 5.281666726046369 0.000000000000000 + 7.922500089069556 7.922500089069556 2.640833363023185 :F(Ha/Bohr): - -0.000001124835181 0.000001272548855 0.000001131873137 + -0.000001124834735 0.000001272550791 0.000001131873082 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1069,28 +1069,28 @@ 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 :CELL: 1.0563333452E+01 1.0563333452E+01 1.0563333452E+01 -:VOLUME: 1.1786991437E+03 +:VOLUME: 1.1786991438E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 2.9526811044E+00 2.1084157196E+00 2.1084862023E+00 - 2.1084157196E+00 2.9526754087E+00 -2.1084148618E+00 - 2.1084862023E+00 -2.1084148618E+00 2.9526805737E+00 + 2.9526783248E+00 2.1084157242E+00 2.1084862069E+00 + 2.1084157242E+00 2.9526727028E+00 -2.1084148668E+00 + 2.1084862069E+00 -2.1084148668E+00 2.9526778679E+00 :RELAXSTEP: 37 -:E(Ha): -3.354801232037418E+01 +:E(Ha): -3.354801232285493E+01 :R(Bohr): - 8.393382532876100 1.988962429387431 1.988970711931169 - 2.595588342992415 2.595588342992415 2.595588342992415 - 0.000000000000000 5.191176685984830 5.191176685984830 - 2.595588342992415 7.786765028977246 7.786765028977246 - 5.191176685984830 0.000000000000000 5.191176685984830 - 7.786765028977246 2.595588342992415 7.786765028977246 - 5.191176685984830 5.191176685984830 0.000000000000000 - 7.786765028977246 7.786765028977246 2.595588342992415 + 8.393382784647468 1.988962488936419 1.988970771479972 + 2.595588420812281 2.595588420812281 2.595588420812281 + 0.000000000000000 5.191176841624562 5.191176841624562 + 2.595588420812281 7.786765262436844 7.786765262436844 + 5.191176841624562 0.000000000000000 5.191176841624562 + 7.786765262436844 2.595588420812281 7.786765262436844 + 5.191176841624562 5.191176841624562 0.000000000000000 + 7.786765262436844 7.786765262436844 2.595588420812281 :F(Ha/Bohr): - -0.001555434456691 0.001556069123045 0.001555444575668 + -0.001555431397102 0.001556066061418 0.001555441515603 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1098,29 +1098,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0382353372E+01 1.0382353372E+01 1.0382353372E+01 -:VOLUME: 1.1191477324E+03 +:CELL: 1.0382353683E+01 1.0382353683E+01 1.0382353683E+01 +:VOLUME: 1.1191478331E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.6388240744E-01 2.1298900845E+00 2.1299508405E+00 - 2.1298900845E+00 -6.6393764121E-01 -2.1298891256E+00 - 2.1299508405E+00 -2.1298891256E+00 -6.6388328888E-01 + -6.6388169343E-01 2.1298900874E+00 2.1299508434E+00 + 2.1298900874E+00 -6.6393692827E-01 -2.1298891406E+00 + 2.1299508434E+00 -2.1298891406E+00 -6.6388257602E-01 :RELAXSTEP: 38 -:E(Ha): -3.354802925348844E+01 +:E(Ha): -3.354802925594282E+01 :R(Bohr): - 8.390496180416120 1.991849959570319 1.991857083168497 - 2.595588342992415 2.595588342992415 2.595588342992415 - 0.000000000000000 5.191176685984830 5.191176685984830 - 2.595588342992415 7.786765028977246 7.786765028977246 - 5.191176685984830 0.000000000000000 5.191176685984830 - 7.786765028977246 2.595588342992415 7.786765028977246 - 5.191176685984830 5.191176685984830 0.000000000000000 - 7.786765028977246 7.786765028977246 2.595588342992415 + 8.390496432186717 1.991850019118613 1.991857142717225 + 2.595588420812281 2.595588420812281 2.595588420812281 + 0.000000000000000 5.191176841624562 5.191176841624562 + 2.595588420812281 7.786765262436844 7.786765262436844 + 5.191176841624562 0.000000000000000 5.191176841624562 + 7.786765262436844 2.595588420812281 7.786765262436844 + 5.191176841624562 5.191176841624562 0.000000000000000 + 7.786765262436844 7.786765262436844 2.595588420812281 :F(Ha/Bohr): - -0.001333645029592 0.001334326436804 0.001333655657170 + -0.001333642006431 0.001334323413762 0.001333652633645 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1128,29 +1128,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0382353372E+01 1.0382353372E+01 1.0382353372E+01 -:VOLUME: 1.1191477324E+03 +:CELL: 1.0382353683E+01 1.0382353683E+01 1.0382353683E+01 +:VOLUME: 1.1191478331E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.5629559495E-01 2.1324043781E+00 2.1324498421E+00 - 2.1324043781E+00 -6.5635782979E-01 -2.1324036313E+00 - 2.1324498421E+00 -2.1324036313E+00 -6.5629651245E-01 + -6.5629488281E-01 2.1324043795E+00 2.1324498435E+00 + 2.1324043795E+00 -6.5635711823E-01 -2.1324036447E+00 + 2.1324498435E+00 -2.1324036447E+00 -6.5629580088E-01 :RELAXSTEP: 39 -:E(Ha): -3.354807252267699E+01 +:E(Ha): -3.354807252499327E+01 :R(Bohr): - 8.381816381771612 2.000534193036135 2.000536950980759 - 2.595588342992415 2.595588342992415 2.595588342992415 - 0.000000000000000 5.191176685984830 5.191176685984830 - 2.595588342992415 7.786765028977246 7.786765028977246 - 5.191176685984830 0.000000000000000 5.191176685984830 - 7.786765028977246 2.595588342992415 7.786765028977246 - 5.191176685984830 5.191176685984830 0.000000000000000 - 7.786765028977246 7.786765028977246 2.595588342992415 + 8.381816651762634 2.000534234365527 2.000536992306710 + 2.595588420812281 2.595588420812281 2.595588420812281 + 0.000000000000000 5.191176841624562 5.191176841624562 + 2.595588420812281 7.786765262436844 7.786765262436844 + 5.191176841624562 0.000000000000000 5.191176841624562 + 7.786765262436844 2.595588420812281 7.786765262436844 + 5.191176841624562 5.191176841624562 0.000000000000000 + 7.786765262436844 7.786765262436844 2.595588420812281 :F(Ha/Bohr): - -0.000667507423926 0.000667532946216 0.000667505862695 + -0.000667505909459 0.000667531433016 0.000667504348097 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1158,29 +1158,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0382353372E+01 1.0382353372E+01 1.0382353372E+01 -:VOLUME: 1.1191477324E+03 +:CELL: 1.0382353683E+01 1.0382353683E+01 1.0382353683E+01 +:VOLUME: 1.1191478331E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.3380734407E-01 2.1396204307E+00 2.1396402391E+00 - 2.1396204307E+00 -6.3382120244E-01 -2.1396201108E+00 - 2.1396402391E+00 -2.1396201108E+00 -6.3380746592E-01 + -6.3380668455E-01 2.1396204135E+00 2.1396402219E+00 + 2.1396204135E+00 -6.3382054188E-01 -2.1396201056E+00 + 2.1396402219E+00 -2.1396201056E+00 -6.3380680522E-01 :RELAXSTEP: 40 -:E(Ha): -3.354810089525229E+01 +:E(Ha): -3.354810089748254E+01 :R(Bohr): - 8.373120135920583 2.009230767828082 2.009233176414484 - 2.595588342992415 2.595588342992415 2.595588342992415 - 0.000000000000000 5.191176685984830 5.191176685984830 - 2.595588342992415 7.786765028977246 7.786765028977246 - 5.191176685984830 0.000000000000000 5.191176685984830 - 7.786765028977246 2.595588342992415 7.786765028977246 - 5.191176685984830 5.191176685984830 0.000000000000000 - 7.786765028977246 7.786765028977246 2.595588342992415 + 8.373120424199055 2.009230790886617 2.009233199451286 + 2.595588420812281 2.595588420812281 2.595588420812281 + 0.000000000000000 5.191176841624562 5.191176841624562 + 2.595588420812281 7.786765262436844 7.786765262436844 + 5.191176841624562 0.000000000000000 5.191176841624562 + 7.786765262436844 2.595588420812281 7.786765262436844 + 5.191176841624562 5.191176841624562 0.000000000000000 + 7.786765262436844 7.786765262436844 2.595588420812281 :F(Ha/Bohr): - 0.000000038201357 0.000000706523208 -0.000000025998585 + 0.000000038208995 0.000000706513198 -0.000000026006289 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1188,29 +1188,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0382353372E+01 1.0382353372E+01 1.0382353372E+01 -:VOLUME: 1.1191477324E+03 +:CELL: 1.0382353683E+01 1.0382353683E+01 1.0382353683E+01 +:VOLUME: 1.1191478331E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.1183252454E-01 2.1462768088E+00 2.1463054467E+00 - 2.1462768088E+00 -6.1184549936E-01 -2.1462762873E+00 - 2.1463054467E+00 -2.1462762873E+00 -6.1183301648E-01 + -6.1183191571E-01 2.1462767743E+00 2.1463054121E+00 + 2.1462767743E+00 -6.1184488735E-01 -2.1462762647E+00 + 2.1463054121E+00 -2.1462762647E+00 -6.1183240469E-01 :RELAXSTEP: 41 -:E(Ha): -3.354821515495544E+01 +:E(Ha): -3.354821515480194E+01 :R(Bohr): - 8.398535031762620 2.015329377409461 2.015331793306636 - 2.603466721221214 2.603466721221214 2.603466721221214 - 0.000000000000000 5.206933442442428 5.206933442442428 - 2.603466721221214 7.810400163663643 7.810400163663643 - 5.206933442442428 0.000000000000000 5.206933442442428 - 7.810400163663643 2.603466721221214 7.810400163663643 - 5.206933442442428 5.206933442442428 0.000000000000000 - 7.810400163663643 7.810400163663643 2.603466721221214 + 8.398535274290426 2.015329389349595 2.015331805224956 + 2.603466784823766 2.603466784823766 2.603466784823766 + 0.000000000000000 5.206933569647532 5.206933569647532 + 2.603466784823766 7.810400354471300 7.810400354471300 + 5.206933569647532 0.000000000000000 5.206933569647532 + 7.810400354471300 2.603466784823766 7.810400354471300 + 5.206933569647532 5.206933569647532 0.000000000000000 + 7.810400354471300 7.810400354471300 2.603466784823766 :F(Ha/Bohr): - 0.000279590320036 -0.000279338244416 -0.000279584644465 + 0.000279589727975 -0.000279337653480 -0.000279584052180 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1218,29 +1218,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0413866885E+01 1.0413866885E+01 1.0413866885E+01 -:VOLUME: 1.1293695289E+03 +:CELL: 1.0413867139E+01 1.0413867139E+01 1.0413867139E+01 +:VOLUME: 1.1293696117E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 8.2176547480E-02 2.1435430868E+00 2.1435609301E+00 - 2.1435430868E+00 8.2162187904E-02 -2.1435426491E+00 - 2.1435609301E+00 -2.1435426491E+00 8.2176145420E-02 + 8.2175546589E-02 2.1435430440E+00 2.1435608871E+00 + 2.1435430440E+00 8.2161184087E-02 -2.1435426199E+00 + 2.1435608871E+00 -2.1435426199E+00 8.2175141481E-02 :RELAXSTEP: 42 -:E(Ha): -3.354821420374924E+01 +:E(Ha): -3.354821420387191E+01 :R(Bohr): - 8.395533895898836 2.014609218804537 2.014611633838414 - 2.602536397382869 2.602536397382869 2.602536397382869 - 0.000000000000000 5.205072794765737 5.205072794765737 - 2.602536397382869 7.807609192148607 7.807609192148607 - 5.205072794765737 0.000000000000000 5.205072794765737 - 7.807609192148607 2.602536397382869 7.807609192148607 - 5.205072794765737 5.205072794765737 0.000000000000000 - 7.807609192148607 7.807609192148607 2.602536397382869 + 8.395534173474680 2.014609239171398 2.014611654183479 + 2.602536471854120 2.602536471854120 2.602536471854120 + 0.000000000000000 5.205072943708240 5.205072943708240 + 2.602536471854120 7.807609415562362 7.807609415562362 + 5.205072943708240 0.000000000000000 5.205072943708240 + 7.807609415562362 2.602536471854120 7.807609415562362 + 5.205072943708240 5.205072943708240 0.000000000000000 + 7.807609415562362 7.807609415562362 2.602536471854120 :F(Ha/Bohr): - 0.000247227083407 -0.000246976668150 -0.000247221446510 + 0.000247226868924 -0.000246976455459 -0.000247221232647 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1248,13 +1248,13 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0410145590E+01 1.0410145590E+01 1.0410145590E+01 -:VOLUME: 1.1281592534E+03 +:CELL: 1.0410145887E+01 1.0410145887E+01 1.0410145887E+01 +:VOLUME: 1.1281593503E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.7564834932E-03 2.1439051930E+00 2.1439232046E+00 - 2.1439051930E+00 1.7422134250E-03 -2.1439047519E+00 - 2.1439232046E+00 -2.1439047519E+00 1.7560832604E-03 + 1.7602903173E-03 2.1439051492E+00 2.1439231606E+00 + 2.1439051492E+00 1.7460442402E-03 -2.1439046995E+00 + 2.1439231606E+00 -2.1439046995E+00 1.7599139687E-03 diff --git a/tests/Si8_full_geopt/standard/Si8_full_geopt.refout b/tests/Si8_full_geopt/standard/Si8_full_geopt.refout index de7728ca..ee82f5de 100644 --- a/tests/Si8_full_geopt/standard/Si8_full_geopt.refout +++ b/tests/Si8_full_geopt/standard/Si8_full_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:51:59 2023 * +* Start time: Mon Jun 24 19:43:38 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -99,6 +99,7 @@ Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 27.17 MB Estimated memory per processor : 579.62 kB +WARNING: Atoms are too close to boundary for b calculation. *************************************************************************** Reinitialized parameters *************************************************************************** @@ -112,28 +113,28 @@ Mesh spacing : 0.375824 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1505260615E+00 6.030E-02 0.073 +1 -4.1505260615E+00 6.030E-02 0.044 2 -4.1558984052E+00 3.407E-02 0.013 -3 -4.1571135330E+00 1.902E-02 0.013 -4 -4.1574373017E+00 1.526E-02 0.012 +3 -4.1571135330E+00 1.902E-02 0.012 +4 -4.1574373017E+00 1.526E-02 0.011 5 -4.1576669986E+00 5.973E-03 0.012 6 -4.1576893691E+00 3.676E-03 0.011 7 -4.1577012360E+00 2.532E-03 0.011 8 -4.1577132107E+00 1.630E-03 0.011 -9 -4.1577204417E+00 1.410E-03 0.011 +9 -4.1577204417E+00 1.410E-03 0.010 10 -4.1577234159E+00 1.558E-03 0.011 11 -4.1577207709E+00 2.453E-03 0.011 12 -4.1577244688E+00 1.781E-03 0.011 13 -4.1577271704E+00 6.543E-04 0.011 -14 -4.1577275615E+00 1.851E-04 0.011 +14 -4.1577275615E+00 1.851E-04 0.010 15 -4.1577276261E+00 9.491E-05 0.010 -16 -4.1577276485E+00 6.748E-05 0.011 +16 -4.1577276485E+00 6.748E-05 0.010 17 -4.1577276497E+00 3.702E-05 0.010 18 -4.1577276532E+00 2.296E-05 0.010 19 -4.1577276528E+00 1.160E-05 0.010 -20 -4.1577276542E+00 7.065E-06 0.010 -21 -4.1577276532E+00 4.369E-06 0.010 -22 -4.1577276601E+00 3.113E-06 0.010 +20 -4.1577276542E+00 7.065E-06 0.031 +21 -4.1577276532E+00 4.369E-06 0.009 +22 -4.1577276601E+00 3.113E-06 0.009 23 -4.1577276564E+00 1.833E-06 0.009 24 -4.1577276541E+00 7.727E-07 0.009 Total number of SCF: 24 @@ -149,27 +150,27 @@ Self and correction energy : -5.7507564291E+01 (Ha) Fermi level : 2.2455019049E-01 (Ha) RMS force : 1.4675438920E-03 (Ha/Bohr) Maximum force : 1.1740351136E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Time for force calculation : 0.024 (sec) Pressure : 3.2464701938E+01 (GPa) Maximum stress : 3.3389473800E+01 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.418 (sec) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.425 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1577161386E+00 4.399E-03 0.014 -2 -4.1577161304E+00 4.351E-03 0.013 -3 -4.1577349052E+00 5.834E-04 0.012 +2 -4.1577161304E+00 4.351E-03 0.011 +3 -4.1577349052E+00 5.834E-04 0.011 4 -4.1577351831E+00 2.370E-04 0.011 -5 -4.1577352329E+00 4.797E-05 0.010 +5 -4.1577352329E+00 4.797E-05 0.011 6 -4.1577352335E+00 3.207E-05 0.010 7 -4.1577352344E+00 1.933E-05 0.010 -8 -4.1577352334E+00 6.857E-06 0.009 +8 -4.1577352334E+00 6.857E-06 0.010 9 -4.1577352321E+00 4.177E-06 0.010 -10 -4.1577352293E+00 2.193E-06 0.010 -11 -4.1577352348E+00 1.461E-06 0.010 -12 -4.1577352337E+00 7.228E-07 0.010 +10 -4.1577352293E+00 2.193E-06 0.009 +11 -4.1577352348E+00 1.461E-06 0.009 +12 -4.1577352337E+00 7.228E-07 0.009 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -183,32 +184,32 @@ Self and correction energy : -5.7507565933E+01 (Ha) Fermi level : 2.2460178792E-01 (Ha) RMS force : 1.4168344816E-03 (Ha/Bohr) Maximum force : 1.1334675853E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Time for force calculation : 0.024 (sec) Pressure : 3.2489977025E+01 (GPa) Maximum stress : 3.3425790139E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.207 (sec) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.218 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1549055653E+00 5.551E-02 0.016 +1 -4.1549055653E+00 5.551E-02 0.015 2 -4.1560195984E+00 4.342E-02 0.012 3 -4.1577884335E+00 4.758E-03 0.012 -4 -4.1578060674E+00 2.657E-03 0.012 +4 -4.1578060674E+00 2.657E-03 0.011 5 -4.1578106295E+00 1.491E-03 0.011 -6 -4.1578119222E+00 8.869E-04 0.011 +6 -4.1578119222E+00 8.869E-04 0.010 7 -4.1578122504E+00 4.785E-04 0.011 8 -4.1578123098E+00 2.329E-04 0.011 -9 -4.1578123300E+00 1.251E-04 0.012 -10 -4.1578123432E+00 6.489E-05 0.011 +9 -4.1578123300E+00 1.251E-04 0.011 +10 -4.1578123432E+00 6.489E-05 0.010 11 -4.1578123434E+00 4.634E-05 0.010 -12 -4.1578123443E+00 2.030E-05 0.010 +12 -4.1578123443E+00 2.030E-05 0.009 13 -4.1578123459E+00 1.325E-05 0.010 -14 -4.1578123444E+00 8.056E-06 0.010 -15 -4.1578123483E+00 5.643E-06 0.011 -16 -4.1578123451E+00 1.898E-06 0.010 -17 -4.1578123497E+00 1.059E-06 0.010 +14 -4.1578123444E+00 8.056E-06 0.009 +15 -4.1578123483E+00 5.643E-06 0.010 +16 -4.1578123451E+00 1.898E-06 0.009 +17 -4.1578123497E+00 1.059E-06 0.009 18 -4.1578123463E+00 4.954E-07 0.009 Total number of SCF: 18 ==================================================================== @@ -223,51 +224,51 @@ Self and correction energy : -5.7507586738E+01 (Ha) Fermi level : 2.2516211060E-01 (Ha) RMS force : 7.0981672726E-04 (Ha/Bohr) Maximum force : 5.6785338181E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Time for force calculation : 0.024 (sec) Pressure : 3.2760798885E+01 (GPa) Maximum stress : 3.3774313118E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.279 (sec) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.287 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1576363683E+00 2.111E-02 0.014 -2 -4.1576570826E+00 1.738E-02 0.012 -3 -4.1577958286E+00 1.138E-02 0.012 -4 -4.1578267947E+00 3.887E-03 0.012 -5 -4.1578356223E+00 1.553E-03 0.011 -6 -4.1578372933E+00 6.366E-04 0.011 +2 -4.1576570825E+00 1.738E-02 0.011 +3 -4.1577958284E+00 1.138E-02 0.011 +4 -4.1578267947E+00 3.887E-03 0.010 +5 -4.1578356223E+00 1.553E-03 0.010 +6 -4.1578372933E+00 6.366E-04 0.010 7 -4.1578374897E+00 4.092E-04 0.010 -8 -4.1578376101E+00 2.014E-04 0.010 -9 -4.1578376159E+00 1.352E-04 0.010 +8 -4.1578376101E+00 2.014E-04 0.055 +9 -4.1578376159E+00 1.352E-04 0.013 10 -4.1578376234E+00 8.601E-05 0.010 -11 -4.1578376249E+00 4.666E-05 0.010 +11 -4.1578376249E+00 4.666E-05 0.009 12 -4.1578376291E+00 2.762E-05 0.009 13 -4.1578376295E+00 1.944E-05 0.009 14 -4.1578376296E+00 1.420E-05 0.009 -15 -4.1578376287E+00 6.686E-06 0.009 -16 -4.1578376268E+00 2.991E-06 0.009 +15 -4.1578376287E+00 6.686E-06 0.008 +16 -4.1578376268E+00 2.991E-06 0.008 17 -4.1578376278E+00 1.487E-06 0.008 -18 -4.1578376299E+00 9.558E-07 0.009 +18 -4.1578376299E+00 9.558E-07 0.008 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1578376299E+00 (Ha/atom) Total free energy : -3.3262701039E+01 (Ha) -Band structure energy : 9.2382028301E-01 (Ha) +Band structure energy : 9.2382028300E-01 (Ha) Exchange correlation energy : -1.2741864271E+01 (Ha) Self and correction energy : -5.7507595042E+01 (Ha) --Entropy*kb*T : -1.9082674860E-03 (Ha) +-Entropy*kb*T : -1.9082674858E-03 (Ha) Fermi level : 2.2511082599E-01 (Ha) -RMS force : 2.6480248383E-04 (Ha/Bohr) -Maximum force : 2.1184198706E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 3.2707764990E+01 (GPa) -Maximum stress : 3.3872860357E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.263 (sec) +RMS force : 2.6480248348E-04 (Ha/Bohr) +Maximum force : 2.1184198679E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 3.2707764991E+01 (GPa) +Maximum stress : 3.3872860358E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.327 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== @@ -275,51 +276,51 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1578374080E+00 1.783E-03 0.013 2 -4.1578362188E+00 2.038E-03 0.010 3 -4.1578401044E+00 6.320E-04 0.010 -4 -4.1578401807E+00 2.684E-04 0.010 -5 -4.1578401952E+00 1.295E-04 0.010 -6 -4.1578402063E+00 6.141E-05 0.010 -7 -4.1578402084E+00 3.196E-05 0.010 +4 -4.1578401807E+00 2.684E-04 0.009 +5 -4.1578401952E+00 1.295E-04 0.009 +6 -4.1578402063E+00 6.141E-05 0.009 +7 -4.1578402084E+00 3.196E-05 0.009 8 -4.1578402096E+00 2.268E-05 0.009 9 -4.1578402100E+00 1.138E-05 0.009 -10 -4.1578402116E+00 7.589E-06 0.009 -11 -4.1578402077E+00 5.112E-06 0.009 +10 -4.1578402116E+00 7.589E-06 0.008 +11 -4.1578402077E+00 5.112E-06 0.008 12 -4.1578402138E+00 2.975E-06 0.009 13 -4.1578402127E+00 1.286E-06 0.008 -14 -4.1578402093E+00 9.549E-07 0.009 +14 -4.1578402093E+00 9.549E-07 0.008 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1578402093E+00 (Ha/atom) Total free energy : -3.3262721674E+01 (Ha) -Band structure energy : 9.1774106296E-01 (Ha) +Band structure energy : 9.1774106295E-01 (Ha) Exchange correlation energy : -1.2738924279E+01 (Ha) Self and correction energy : -5.7507595518E+01 (Ha) --Entropy*kb*T : -1.9562562521E-03 (Ha) +-Entropy*kb*T : -1.9562562522E-03 (Ha) Fermi level : 2.2491094528E-01 (Ha) -RMS force : 3.1464024855E-04 (Ha/Bohr) -Maximum force : 2.5171219884E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +RMS force : 3.1464024868E-04 (Ha/Bohr) +Maximum force : 2.5171219894E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) Pressure : 3.2588991438E+01 (GPa) Maximum stress : 3.3878580749E+01 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.214 (sec) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.233 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1578884680E+00 6.866E-03 0.014 -2 -4.1579407024E+00 5.723E-03 0.011 +2 -4.1579407024E+00 5.723E-03 0.010 3 -4.1579690410E+00 2.017E-03 0.010 -4 -4.1579671506E+00 1.937E-03 0.010 +4 -4.1579671506E+00 1.937E-03 0.009 5 -4.1579701377E+00 6.126E-04 0.010 -6 -4.1579701534E+00 2.937E-04 0.010 +6 -4.1579701534E+00 2.937E-04 0.009 7 -4.1579702289E+00 9.369E-05 0.010 8 -4.1579702375E+00 4.291E-05 0.009 9 -4.1579702375E+00 3.125E-05 0.009 10 -4.1579702367E+00 1.624E-05 0.009 -11 -4.1579702367E+00 6.689E-06 0.010 -12 -4.1579702404E+00 3.862E-06 0.009 +11 -4.1579702367E+00 6.689E-06 0.009 +12 -4.1579702404E+00 3.862E-06 0.008 13 -4.1579702378E+00 2.141E-06 0.009 14 -4.1579702308E+00 1.136E-06 0.008 15 -4.1579702413E+00 7.313E-07 0.008 @@ -329,40 +330,40 @@ Total number of SCF: 15 ==================================================================== Free energy per atom : -4.1579702413E+00 (Ha/atom) Total free energy : -3.3263761931E+01 (Ha) -Band structure energy : 8.0801147376E-01 (Ha) +Band structure energy : 8.0801147378E-01 (Ha) Exchange correlation energy : -1.2689826562E+01 (Ha) Self and correction energy : -5.7507614030E+01 (Ha) -Entropy*kb*T : -2.0301705233E-03 (Ha) -Fermi level : 2.2152511543E-01 (Ha) -RMS force : 1.2073670583E-03 (Ha/Bohr) -Maximum force : 9.6589364662E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Fermi level : 2.2152511544E-01 (Ha) +RMS force : 1.2073670617E-03 (Ha/Bohr) +Maximum force : 9.6589364938E-03 (Ha/Bohr) +Time for force calculation : 0.023 (sec) Pressure : 3.0593606987E+01 (GPa) Maximum stress : 3.3790345748E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.226 (sec) +Relax step time : 0.236 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1085989783E+00 2.377E-01 0.015 -2 -4.1482068409E+00 1.130E-01 0.012 -3 -4.1555996697E+00 5.649E-02 0.012 -4 -4.1566474686E+00 4.142E-02 0.011 -5 -4.1578593469E+00 1.774E-02 0.011 -6 -4.1579547592E+00 1.129E-02 0.011 -7 -4.1580029407E+00 6.889E-03 0.011 -8 -4.1580518817E+00 2.573E-03 0.010 +1 -4.1085988392E+00 2.377E-01 0.015 +2 -4.1482067943E+00 1.130E-01 0.011 +3 -4.1555996560E+00 5.649E-02 0.011 +4 -4.1566474564E+00 4.142E-02 0.011 +5 -4.1578593463E+00 1.774E-02 0.011 +6 -4.1579547620E+00 1.129E-02 0.011 +7 -4.1580029379E+00 6.890E-03 0.010 +8 -4.1580518815E+00 2.573E-03 0.010 9 -4.1580552139E+00 1.375E-03 0.010 10 -4.1580574228E+00 3.908E-04 0.010 -11 -4.1580574880E+00 2.085E-04 0.010 -12 -4.1580575119E+00 7.793E-05 0.010 -13 -4.1580575100E+00 5.580E-05 0.010 +11 -4.1580574880E+00 2.085E-04 0.009 +12 -4.1580575119E+00 7.793E-05 0.009 +13 -4.1580575100E+00 5.581E-05 0.009 14 -4.1580575145E+00 2.248E-05 0.009 15 -4.1580575160E+00 1.359E-05 0.009 16 -4.1580575165E+00 7.073E-06 0.009 17 -4.1580575159E+00 3.919E-06 0.009 -18 -4.1580575110E+00 1.584E-06 0.010 +18 -4.1580575110E+00 1.584E-06 0.008 19 -4.1580575170E+00 8.666E-07 0.008 Total number of SCF: 19 ==================================================================== @@ -370,34 +371,34 @@ Total number of SCF: 19 ==================================================================== Free energy per atom : -4.1580575170E+00 (Ha/atom) Total free energy : -3.3264460136E+01 (Ha) -Band structure energy : 7.3072066452E-01 (Ha) +Band structure energy : 7.3072066451E-01 (Ha) Exchange correlation energy : -1.2660564567E+01 (Ha) Self and correction energy : -5.7507562987E+01 (Ha) --Entropy*kb*T : -1.6209422611E-03 (Ha) +-Entropy*kb*T : -1.6209422609E-03 (Ha) Fermi level : 2.1890759049E-01 (Ha) -RMS force : 2.5008297821E-03 (Ha/Bohr) -Maximum force : 2.0006638257E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9530773923E+01 (GPa) -Maximum stress : 3.3560351666E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.276 (sec) +RMS force : 2.5008298006E-03 (Ha/Bohr) +Maximum force : 2.0006638405E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9530773926E+01 (GPa) +Maximum stress : 3.3560351667E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.290 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1580010607E+00 1.048E-02 0.014 -2 -4.1580836449E+00 8.245E-03 0.011 +2 -4.1580836449E+00 8.245E-03 0.010 3 -4.1581447700E+00 1.872E-03 0.010 -4 -4.1581470093E+00 1.316E-03 0.010 +4 -4.1581470093E+00 1.316E-03 0.009 5 -4.1581482021E+00 7.184E-04 0.010 6 -4.1581484837E+00 3.048E-04 0.010 -7 -4.1581485117E+00 1.371E-04 0.010 -8 -4.1581485248E+00 5.988E-05 0.010 -9 -4.1581485303E+00 4.198E-05 0.010 +7 -4.1581485117E+00 1.371E-04 0.009 +8 -4.1581485248E+00 5.988E-05 0.009 +9 -4.1581485303E+00 4.198E-05 0.009 10 -4.1581485277E+00 1.506E-05 0.009 -11 -4.1581485306E+00 6.480E-06 0.009 -12 -4.1581485381E+00 3.344E-06 0.009 +11 -4.1581485306E+00 6.480E-06 0.008 +12 -4.1581485381E+00 3.344E-06 0.008 13 -4.1581485312E+00 1.101E-06 0.008 14 -4.1581485277E+00 6.110E-07 0.008 Total number of SCF: 14 @@ -406,18 +407,18 @@ Total number of SCF: 14 ==================================================================== Free energy per atom : -4.1581485277E+00 (Ha/atom) Total free energy : -3.3265188222E+01 (Ha) -Band structure energy : 7.1946733315E-01 (Ha) +Band structure energy : 7.1946733333E-01 (Ha) Exchange correlation energy : -1.2656777506E+01 (Ha) Self and correction energy : -5.7507572371E+01 (Ha) --Entropy*kb*T : -1.5906855640E-03 (Ha) -Fermi level : 2.1846224086E-01 (Ha) -RMS force : 1.5512682486E-03 (Ha/Bohr) -Maximum force : 1.2410145989E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9388969518E+01 (GPa) -Maximum stress : 3.3467979977E+01 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.217 (sec) +-Entropy*kb*T : -1.5906855648E-03 (Ha) +Fermi level : 2.1846224087E-01 (Ha) +RMS force : 1.5512682290E-03 (Ha/Bohr) +Maximum force : 1.2410145832E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9388969520E+01 (GPa) +Maximum stress : 3.3467979979E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.228 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== @@ -427,11 +428,11 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 3 -4.1581794172E+00 3.101E-04 0.010 4 -4.1581794652E+00 1.801E-04 0.010 5 -4.1581794669E+00 6.622E-05 0.010 -6 -4.1581794716E+00 3.658E-05 0.009 +6 -4.1581794716E+00 3.658E-05 0.012 7 -4.1581794770E+00 1.541E-05 0.009 -8 -4.1581794747E+00 1.049E-05 0.009 -9 -4.1581794707E+00 3.788E-06 0.009 -10 -4.1581794674E+00 2.143E-06 0.009 +8 -4.1581794747E+00 1.049E-05 0.008 +9 -4.1581794707E+00 3.788E-06 0.008 +10 -4.1581794674E+00 2.143E-06 0.008 11 -4.1581794771E+00 1.061E-06 0.008 12 -4.1581794740E+00 4.855E-07 0.008 Total number of SCF: 12 @@ -440,32 +441,32 @@ Total number of SCF: 12 ==================================================================== Free energy per atom : -4.1581794740E+00 (Ha/atom) Total free energy : -3.3265435792E+01 (Ha) -Band structure energy : 7.1941722716E-01 (Ha) +Band structure energy : 7.1941722720E-01 (Ha) Exchange correlation energy : -1.2656747144E+01 (Ha) Self and correction energy : -5.7507576540E+01 (Ha) -Entropy*kb*T : -1.5969440708E-03 (Ha) Fermi level : 2.1845860744E-01 (Ha) -RMS force : 7.4548619168E-04 (Ha/Bohr) -Maximum force : 5.9638895334E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +RMS force : 7.4548619856E-04 (Ha/Bohr) +Maximum force : 5.9638895885E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) Pressure : 2.9376940128E+01 (GPa) Maximum stress : 3.3465348972E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.192 (sec) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.207 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1581889648E+00 7.096E-04 0.013 -2 -4.1581893005E+00 4.854E-04 0.009 +2 -4.1581893005E+00 4.854E-04 0.010 3 -4.1581892918E+00 3.642E-04 0.010 4 -4.1581893344E+00 1.495E-04 0.010 -5 -4.1581893439E+00 5.989E-05 0.010 -6 -4.1581893485E+00 2.052E-05 0.011 -7 -4.1581893500E+00 1.047E-05 0.009 +5 -4.1581893439E+00 5.989E-05 0.009 +6 -4.1581893485E+00 2.052E-05 0.009 +7 -4.1581893500E+00 1.047E-05 0.008 8 -4.1581893505E+00 7.093E-06 0.009 -9 -4.1581893558E+00 2.923E-06 0.009 -10 -4.1581893612E+00 1.282E-06 0.009 +9 -4.1581893558E+00 2.923E-06 0.008 +10 -4.1581893612E+00 1.282E-06 0.008 11 -4.1581893484E+00 5.867E-07 0.008 Total number of SCF: 11 ==================================================================== @@ -473,601 +474,601 @@ Total number of SCF: 11 ==================================================================== Free energy per atom : -4.1581893484E+00 (Ha/atom) Total free energy : -3.3265514787E+01 (Ha) -Band structure energy : 7.1388468766E-01 (Ha) +Band structure energy : 7.1388468757E-01 (Ha) Exchange correlation energy : -1.2654970280E+01 (Ha) Self and correction energy : -5.7507578119E+01 (Ha) --Entropy*kb*T : -1.5758127852E-03 (Ha) +-Entropy*kb*T : -1.5758127845E-03 (Ha) Fermi level : 2.1823250295E-01 (Ha) -RMS force : 6.7738168057E-04 (Ha/Bohr) -Maximum force : 5.4190534446E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9326348411E+01 (GPa) -Maximum stress : 3.3406444422E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.185 (sec) +RMS force : 6.7738169508E-04 (Ha/Bohr) +Maximum force : 5.4190535606E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9326348410E+01 (GPa) +Maximum stress : 3.3406444420E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.194 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1582122956E+00 3.952E-03 0.014 -2 -4.1582275932E+00 3.813E-03 0.011 -3 -4.1582399886E+00 1.555E-03 0.010 +2 -4.1582275931E+00 3.813E-03 0.010 +3 -4.1582399887E+00 1.555E-03 0.010 4 -4.1582402638E+00 1.004E-03 0.010 -5 -4.1582404816E+00 4.448E-04 0.010 +5 -4.1582404817E+00 4.448E-04 0.010 6 -4.1582405956E+00 1.316E-04 0.010 -7 -4.1582406131E+00 4.562E-05 0.010 -8 -4.1582406158E+00 1.351E-05 0.009 -9 -4.1582406149E+00 6.919E-06 0.009 -10 -4.1582406113E+00 3.653E-06 0.009 -11 -4.1582406160E+00 1.822E-06 0.009 +7 -4.1582406132E+00 4.562E-05 0.009 +8 -4.1582406159E+00 1.351E-05 0.009 +9 -4.1582406149E+00 6.919E-06 0.008 +10 -4.1582406113E+00 3.653E-06 0.008 +11 -4.1582406161E+00 1.822E-06 0.008 12 -4.1582406137E+00 8.247E-07 0.008 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1582406137E+00 (Ha/atom) -Total free energy : -3.3265924909E+01 (Ha) -Band structure energy : 6.6966485354E-01 (Ha) -Exchange correlation energy : -1.2642117483E+01 (Ha) +Total free energy : -3.3265924910E+01 (Ha) +Band structure energy : 6.6966484942E-01 (Ha) +Exchange correlation energy : -1.2642117482E+01 (Ha) Self and correction energy : -5.7507586751E+01 (Ha) --Entropy*kb*T : -1.3786821176E-03 (Ha) -Fermi level : 2.1629597106E-01 (Ha) -RMS force : 7.0434002285E-04 (Ha/Bohr) -Maximum force : 5.6347201828E-03 (Ha/Bohr) -Time for force calculation : 0.026 (sec) -Pressure : 2.9035221412E+01 (GPa) -Maximum stress : 3.2575321288E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.200 (sec) +-Entropy*kb*T : -1.3786820738E-03 (Ha) +Fermi level : 2.1629597086E-01 (Ha) +RMS force : 7.0434116478E-04 (Ha/Bohr) +Maximum force : 5.6347293182E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9035221393E+01 (GPa) +Maximum stress : 3.2575321143E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.208 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1580201706E+00 1.541E-02 0.013 -2 -4.1578907389E+00 2.007E-02 0.013 -3 -4.1583013412E+00 1.217E-03 0.011 -4 -4.1583018413E+00 8.520E-04 0.010 -5 -4.1583020925E+00 4.600E-04 0.010 -6 -4.1583020900E+00 2.321E-04 0.010 -7 -4.1583021239E+00 7.142E-05 0.010 -8 -4.1583021305E+00 2.025E-05 0.010 -9 -4.1583021306E+00 9.026E-06 0.009 -10 -4.1583021281E+00 4.779E-06 0.009 -11 -4.1583021279E+00 2.865E-06 0.009 -12 -4.1583021307E+00 1.226E-06 0.009 -13 -4.1583021304E+00 4.834E-07 0.008 +1 -4.1580201681E+00 1.541E-02 0.013 +2 -4.1578907353E+00 2.007E-02 0.011 +3 -4.1583013419E+00 1.217E-03 0.011 +4 -4.1583018420E+00 8.520E-04 0.010 +5 -4.1583020932E+00 4.600E-04 0.010 +6 -4.1583020907E+00 2.321E-04 0.009 +7 -4.1583021246E+00 7.142E-05 0.009 +8 -4.1583021312E+00 2.025E-05 0.009 +9 -4.1583021313E+00 9.026E-06 0.009 +10 -4.1583021289E+00 4.779E-06 0.009 +11 -4.1583021286E+00 2.865E-06 0.008 +12 -4.1583021314E+00 1.226E-06 0.008 +13 -4.1583021311E+00 4.834E-07 0.008 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1583021304E+00 (Ha/atom) -Total free energy : -3.3266417043E+01 (Ha) -Band structure energy : 6.4756807663E-01 (Ha) -Exchange correlation energy : -1.2636760589E+01 (Ha) +Free energy per atom : -4.1583021311E+00 (Ha/atom) +Total free energy : -3.3266417049E+01 (Ha) +Band structure energy : 6.4756795984E-01 (Ha) +Exchange correlation energy : -1.2636760565E+01 (Ha) Self and correction energy : -5.7507560682E+01 (Ha) --Entropy*kb*T : -1.1985914720E-03 (Ha) -Fermi level : 2.1523058261E-01 (Ha) -RMS force : 1.7466080005E-03 (Ha/Bohr) -Maximum force : 1.3972864004E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.8954015879E+01 (GPa) -Maximum stress : 3.1824431716E+01 (GPa) +-Entropy*kb*T : -1.1985900260E-03 (Ha) +Fermi level : 2.1523057659E-01 (Ha) +RMS force : 1.7466203045E-03 (Ha/Bohr) +Maximum force : 1.3972962436E-02 (Ha/Bohr) +Time for force calculation : 0.023 (sec) +Pressure : 2.8954015606E+01 (GPa) +Maximum stress : 3.1824426568E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.208 (sec) +Relax step time : 0.217 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1589524125E+00 1.193E-02 0.013 -2 -4.1590833754E+00 7.411E-03 0.010 -3 -4.1591260408E+00 2.669E-03 0.010 -4 -4.1591277910E+00 1.829E-03 0.010 -5 -4.1591284285E+00 7.173E-04 0.010 -6 -4.1591285744E+00 3.009E-04 0.010 -7 -4.1591286334E+00 8.264E-05 0.010 -8 -4.1591286402E+00 4.507E-05 0.009 -9 -4.1591286377E+00 2.163E-05 0.009 -10 -4.1591286434E+00 1.027E-05 0.009 -11 -4.1591286401E+00 3.805E-06 0.009 -12 -4.1591286371E+00 1.557E-06 0.008 -13 -4.1591286380E+00 5.521E-07 0.008 +1 -4.1589524171E+00 1.193E-02 0.014 +2 -4.1590833790E+00 7.411E-03 0.010 +3 -4.1591260435E+00 2.669E-03 0.010 +4 -4.1591277937E+00 1.829E-03 0.010 +5 -4.1591284312E+00 7.173E-04 0.010 +6 -4.1591285771E+00 3.009E-04 0.010 +7 -4.1591286361E+00 8.264E-05 0.009 +8 -4.1591286429E+00 4.507E-05 0.009 +9 -4.1591286404E+00 2.163E-05 0.009 +10 -4.1591286461E+00 1.027E-05 0.009 +11 -4.1591286429E+00 3.805E-06 0.008 +12 -4.1591286398E+00 1.557E-06 0.008 +13 -4.1591286407E+00 5.521E-07 0.008 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1591286380E+00 (Ha/atom) -Total free energy : -3.3273029104E+01 (Ha) -Band structure energy : 6.5510913234E-01 (Ha) -Exchange correlation energy : -1.2642631796E+01 (Ha) +Free energy per atom : -4.1591286407E+00 (Ha/atom) +Total free energy : -3.3273029126E+01 (Ha) +Band structure energy : 6.5510905403E-01 (Ha) +Exchange correlation energy : -1.2642631790E+01 (Ha) Self and correction energy : -5.7507515693E+01 (Ha) --Entropy*kb*T : -6.6885324591E-04 (Ha) -Fermi level : 2.1510655978E-01 (Ha) -RMS force : 6.5779005341E-03 (Ha/Bohr) -Maximum force : 5.2623204273E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9008463371E+01 (GPa) -Maximum stress : 3.0815888772E+01 (GPa) +-Entropy*kb*T : -6.6885133427E-04 (Ha) +Fermi level : 2.1510655438E-01 (Ha) +RMS force : 6.5779097474E-03 (Ha/Bohr) +Maximum force : 5.2623277979E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9008463366E+01 (GPa) +Maximum stress : 3.0815882427E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.205 (sec) +Relax step time : 0.216 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1605433835E+00 1.300E-02 0.014 -2 -4.1607182925E+00 5.985E-03 0.011 -3 -4.1607455724E+00 1.906E-03 0.010 -4 -4.1607471288E+00 1.083E-03 0.010 -5 -4.1607474494E+00 6.144E-04 0.010 -6 -4.1607475551E+00 1.749E-04 0.010 -7 -4.1607475757E+00 6.919E-05 0.010 -8 -4.1607475782E+00 3.406E-05 0.010 -9 -4.1607475791E+00 1.650E-05 0.009 -10 -4.1607475770E+00 6.877E-06 0.009 -11 -4.1607475813E+00 2.877E-06 0.009 -12 -4.1607475771E+00 1.501E-06 0.008 -13 -4.1607475803E+00 4.652E-07 0.008 +1 -4.1605433869E+00 1.300E-02 0.013 +2 -4.1607182964E+00 5.985E-03 0.010 +3 -4.1607455764E+00 1.906E-03 0.010 +4 -4.1607471328E+00 1.083E-03 0.009 +5 -4.1607474535E+00 6.144E-04 0.009 +6 -4.1607475592E+00 1.749E-04 0.010 +7 -4.1607475797E+00 6.919E-05 0.009 +8 -4.1607475823E+00 3.406E-05 0.009 +9 -4.1607475831E+00 1.650E-05 0.009 +10 -4.1607475810E+00 6.877E-06 0.009 +11 -4.1607475853E+00 2.877E-06 0.008 +12 -4.1607475812E+00 1.501E-06 0.008 +13 -4.1607475843E+00 4.652E-07 0.008 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1607475803E+00 (Ha/atom) -Total free energy : -3.3285980642E+01 (Ha) -Band structure energy : 6.5985280144E-01 (Ha) -Exchange correlation energy : -1.2649518871E+01 (Ha) +Free energy per atom : -4.1607475843E+00 (Ha/atom) +Total free energy : -3.3285980675E+01 (Ha) +Band structure energy : 6.5985273304E-01 (Ha) +Exchange correlation energy : -1.2649518868E+01 (Ha) Self and correction energy : -5.7507562754E+01 (Ha) --Entropy*kb*T : -1.6852737311E-04 (Ha) -Fermi level : 2.1455015432E-01 (Ha) -RMS force : 9.4445336608E-03 (Ha/Bohr) -Maximum force : 7.5556269286E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9040823129E+01 (GPa) -Maximum stress : 2.9105387592E+01 (GPa) +-Entropy*kb*T : -1.6852665264E-04 (Ha) +Fermi level : 2.1455014891E-01 (Ha) +RMS force : 9.4445388427E-03 (Ha/Bohr) +Maximum force : 7.5556310742E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9040823175E+01 (GPa) +Maximum stress : 2.9105381839E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.207 (sec) +Relax step time : 0.216 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1626505854E+00 1.120E-02 0.013 -2 -4.1627742304E+00 4.917E-03 0.010 -3 -4.1627846657E+00 3.030E-03 0.010 -4 -4.1627869491E+00 1.570E-03 0.010 -5 -4.1627874564E+00 5.866E-04 0.010 -6 -4.1627875980E+00 1.583E-04 0.010 -7 -4.1627876119E+00 9.267E-05 0.010 -8 -4.1627876189E+00 3.947E-05 0.010 -9 -4.1627876184E+00 1.643E-05 0.009 -10 -4.1627876171E+00 6.681E-06 0.009 -11 -4.1627876130E+00 2.619E-06 0.009 -12 -4.1627876143E+00 9.949E-07 0.009 +1 -4.1626505907E+00 1.120E-02 0.013 +2 -4.1627742354E+00 4.917E-03 0.010 +3 -4.1627846706E+00 3.030E-03 0.010 +4 -4.1627869540E+00 1.570E-03 0.010 +5 -4.1627874612E+00 5.866E-04 0.010 +6 -4.1627876029E+00 1.583E-04 0.009 +7 -4.1627876168E+00 9.267E-05 0.009 +8 -4.1627876237E+00 3.947E-05 0.009 +9 -4.1627876233E+00 1.643E-05 0.009 +10 -4.1627876219E+00 6.681E-06 0.009 +11 -4.1627876179E+00 2.619E-06 0.008 +12 -4.1627876192E+00 9.949E-07 0.008 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1627876143E+00 (Ha/atom) -Total free energy : -3.3302300915E+01 (Ha) -Band structure energy : 6.5756016692E-01 (Ha) -Exchange correlation energy : -1.2654281598E+01 (Ha) +Free energy per atom : -4.1627876192E+00 (Ha/atom) +Total free energy : -3.3302300954E+01 (Ha) +Band structure energy : 6.5756010192E-01 (Ha) +Exchange correlation energy : -1.2654281594E+01 (Ha) Self and correction energy : -5.7507547646E+01 (Ha) --Entropy*kb*T : -3.2610100072E-05 (Ha) -Fermi level : 2.1368402769E-01 (Ha) -RMS force : 1.0855639223E-02 (Ha/Bohr) -Maximum force : 8.6845113787E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9021321835E+01 (GPa) -Maximum stress : 2.9650863079E+01 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.197 (sec) +-Entropy*kb*T : -3.2609987794E-05 (Ha) +Fermi level : 2.1368402383E-01 (Ha) +RMS force : 1.0855642542E-02 (Ha/Bohr) +Maximum force : 8.6845140334E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9021321769E+01 (GPa) +Maximum stress : 2.9650865091E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.208 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1649779658E+00 5.671E-03 0.013 -2 -4.1650306604E+00 2.682E-03 0.011 -3 -4.1650352441E+00 1.456E-03 0.010 -4 -4.1650359193E+00 8.442E-04 0.010 -5 -4.1650360303E+00 3.685E-04 0.011 -6 -4.1650360609E+00 9.063E-05 0.010 -7 -4.1650360612E+00 4.716E-05 0.009 -8 -4.1650360642E+00 1.854E-05 0.009 -9 -4.1650360644E+00 6.909E-06 0.009 -10 -4.1650360575E+00 2.895E-06 0.009 -11 -4.1650360640E+00 1.084E-06 0.009 -12 -4.1650360650E+00 4.334E-07 0.008 +1 -4.1649779713E+00 5.671E-03 0.013 +2 -4.1650306658E+00 2.682E-03 0.010 +3 -4.1650352496E+00 1.456E-03 0.009 +4 -4.1650359248E+00 8.442E-04 0.009 +5 -4.1650360357E+00 3.685E-04 0.010 +6 -4.1650360663E+00 9.063E-05 0.009 +7 -4.1650360666E+00 4.716E-05 0.009 +8 -4.1650360696E+00 1.854E-05 0.009 +9 -4.1650360698E+00 6.909E-06 0.008 +10 -4.1650360630E+00 2.895E-06 0.008 +11 -4.1650360695E+00 1.084E-06 0.008 +12 -4.1650360705E+00 4.334E-07 0.008 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1650360650E+00 (Ha/atom) -Total free energy : -3.3320288520E+01 (Ha) -Band structure energy : 6.4730060464E-01 (Ha) -Exchange correlation energy : -1.2656335644E+01 (Ha) +Free energy per atom : -4.1650360705E+00 (Ha/atom) +Total free energy : -3.3320288564E+01 (Ha) +Band structure energy : 6.4730053689E-01 (Ha) +Exchange correlation energy : -1.2656335637E+01 (Ha) Self and correction energy : -5.7507525063E+01 (Ha) --Entropy*kb*T : -9.2396827916E-06 (Ha) -Fermi level : 2.1290211130E-01 (Ha) -RMS force : 1.1505466797E-02 (Ha/Bohr) -Maximum force : 9.2043734379E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.8920656626E+01 (GPa) -Maximum stress : 2.9823098691E+01 (GPa) -Time for stress calculation : 0.065 (sec) -Relax step time : 0.221 (sec) +-Entropy*kb*T : -9.2396609937E-06 (Ha) +Fermi level : 2.1290210852E-01 (Ha) +RMS force : 1.1505469148E-02 (Ha/Bohr) +Maximum force : 9.2043753180E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.8920656255E+01 (GPa) +Maximum stress : 2.9823099565E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.207 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1673334113E+00 4.019E-03 0.013 -2 -4.1673714686E+00 2.527E-03 0.010 -3 -4.1673738156E+00 1.707E-03 0.010 -4 -4.1673740930E+00 7.007E-04 0.010 -5 -4.1673741558E+00 1.776E-04 0.010 -6 -4.1673741786E+00 5.368E-05 0.009 -7 -4.1673741799E+00 3.147E-05 0.009 -8 -4.1673741796E+00 1.610E-05 0.011 -9 -4.1673741812E+00 5.338E-06 0.009 -10 -4.1673741827E+00 1.894E-06 0.008 -11 -4.1673741818E+00 7.391E-07 0.009 +1 -4.1673334172E+00 4.019E-03 0.013 +2 -4.1673714745E+00 2.527E-03 0.010 +3 -4.1673738215E+00 1.707E-03 0.010 +4 -4.1673740989E+00 7.007E-04 0.009 +5 -4.1673741617E+00 1.776E-04 0.009 +6 -4.1673741845E+00 5.368E-05 0.009 +7 -4.1673741857E+00 3.147E-05 0.009 +8 -4.1673741854E+00 1.610E-05 0.010 +9 -4.1673741871E+00 5.338E-06 0.008 +10 -4.1673741886E+00 1.894E-06 0.008 +11 -4.1673741876E+00 7.390E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1673741818E+00 (Ha/atom) -Total free energy : -3.3338993454E+01 (Ha) -Band structure energy : 6.2831321004E-01 (Ha) -Exchange correlation energy : -1.2654618400E+01 (Ha) +Free energy per atom : -4.1673741876E+00 (Ha/atom) +Total free energy : -3.3338993501E+01 (Ha) +Band structure energy : 6.2831313713E-01 (Ha) +Exchange correlation energy : -1.2654618387E+01 (Ha) Self and correction energy : -5.7507566731E+01 (Ha) --Entropy*kb*T : -3.6836553438E-06 (Ha) -Fermi level : 2.1210771664E-01 (Ha) -RMS force : 1.1888858976E-02 (Ha/Bohr) -Maximum force : 9.5110871807E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.8675669840E+01 (GPa) -Maximum stress : 2.9530398870E+01 (GPa) +-Entropy*kb*T : -3.6836479556E-06 (Ha) +Fermi level : 2.1210771433E-01 (Ha) +RMS force : 1.1888860782E-02 (Ha/Bohr) +Maximum force : 9.5110886257E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.8675668987E+01 (GPa) +Maximum stress : 2.9530398680E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.191 (sec) +Relax step time : 0.196 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1697465012E+00 3.487E-03 0.013 -2 -4.1697801577E+00 2.378E-03 0.010 -3 -4.1697818851E+00 1.591E-03 0.010 -4 -4.1697821684E+00 6.108E-04 0.010 -5 -4.1697821980E+00 1.582E-04 0.010 -6 -4.1697822305E+00 4.020E-05 0.010 -7 -4.1697822323E+00 1.656E-05 0.009 -8 -4.1697822287E+00 9.080E-06 0.009 -9 -4.1697822292E+00 3.232E-06 0.010 -10 -4.1697822338E+00 1.283E-06 0.008 -11 -4.1697822310E+00 4.621E-07 0.008 +1 -4.1697465074E+00 3.487E-03 0.013 +2 -4.1697801639E+00 2.378E-03 0.010 +3 -4.1697818912E+00 1.591E-03 0.009 +4 -4.1697821746E+00 6.108E-04 0.009 +5 -4.1697822042E+00 1.582E-04 0.009 +6 -4.1697822367E+00 4.020E-05 0.009 +7 -4.1697822384E+00 1.656E-05 0.008 +8 -4.1697822349E+00 9.080E-06 0.008 +9 -4.1697822354E+00 3.232E-06 0.009 +10 -4.1697822400E+00 1.283E-06 0.008 +11 -4.1697822372E+00 4.621E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1697822310E+00 (Ha/atom) -Total free energy : -3.3358257848E+01 (Ha) -Band structure energy : 6.0293162489E-01 (Ha) -Exchange correlation energy : -1.2649403950E+01 (Ha) +Free energy per atom : -4.1697822372E+00 (Ha/atom) +Total free energy : -3.3358257898E+01 (Ha) +Band structure energy : 6.0293154981E-01 (Ha) +Exchange correlation energy : -1.2649403932E+01 (Ha) Self and correction energy : -5.7507532388E+01 (Ha) --Entropy*kb*T : -1.7277091235E-06 (Ha) -Fermi level : 2.1140577038E-01 (Ha) -RMS force : 1.2248723162E-02 (Ha/Bohr) -Maximum force : 9.7989785294E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.8232795511E+01 (GPa) -Maximum stress : 2.8884599594E+01 (GPa) +-Entropy*kb*T : -1.7277056970E-06 (Ha) +Fermi level : 2.1140576874E-01 (Ha) +RMS force : 1.2248724494E-02 (Ha/Bohr) +Maximum force : 9.7989795955E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.8232794173E+01 (GPa) +Maximum stress : 2.8884598578E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.184 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1722412750E+00 3.220E-03 0.013 -2 -4.1722729190E+00 2.303E-03 0.011 -3 -4.1722744451E+00 1.473E-03 0.010 -4 -4.1722747262E+00 5.100E-04 0.009 -5 -4.1722747659E+00 1.888E-04 0.009 -6 -4.1722747988E+00 5.324E-05 0.010 -7 -4.1722748032E+00 1.262E-05 0.009 -8 -4.1722748027E+00 7.782E-06 0.009 -9 -4.1722747999E+00 2.973E-06 0.009 -10 -4.1722748077E+00 1.250E-06 0.009 -11 -4.1722747957E+00 3.675E-07 0.008 +1 -4.1722412814E+00 3.220E-03 0.013 +2 -4.1722729254E+00 2.303E-03 0.010 +3 -4.1722744515E+00 1.473E-03 0.010 +4 -4.1722747326E+00 5.100E-04 0.009 +5 -4.1722747723E+00 1.888E-04 0.009 +6 -4.1722748052E+00 5.324E-05 0.009 +7 -4.1722748096E+00 1.262E-05 0.008 +8 -4.1722748091E+00 7.782E-06 0.008 +9 -4.1722748062E+00 2.973E-06 0.008 +10 -4.1722748141E+00 1.250E-06 0.008 +11 -4.1722748021E+00 3.675E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1722747957E+00 (Ha/atom) -Total free energy : -3.3378198366E+01 (Ha) -Band structure energy : 5.7474437457E-01 (Ha) -Exchange correlation energy : -1.2641896781E+01 (Ha) -Self and correction energy : -5.7507553636E+01 (Ha) --Entropy*kb*T : -7.9283248842E-07 (Ha) -Fermi level : 2.1093233341E-01 (Ha) -RMS force : 1.2521417766E-02 (Ha/Bohr) -Maximum force : 1.0017134213E-01 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.7617878772E+01 (GPa) -Maximum stress : 2.8059223329E+01 (GPa) +Free energy per atom : -4.1722748021E+00 (Ha/atom) +Total free energy : -3.3378198417E+01 (Ha) +Band structure energy : 5.7474429916E-01 (Ha) +Exchange correlation energy : -1.2641896759E+01 (Ha) +Self and correction energy : -5.7507553637E+01 (Ha) +-Entropy*kb*T : -7.9283079873E-07 (Ha) +Fermi level : 2.1093233251E-01 (Ha) +RMS force : 1.2521418394E-02 (Ha/Bohr) +Maximum force : 1.0017134715E-01 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.7617877023E+01 (GPa) +Maximum stress : 2.8059221762E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.185 (sec) +Relax step time : 0.198 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1747392633E+00 2.997E-03 0.012 -2 -4.1747695842E+00 2.223E-03 0.010 -3 -4.1747711285E+00 1.421E-03 0.009 -4 -4.1747713207E+00 4.614E-04 0.010 -5 -4.1747713826E+00 2.224E-04 0.010 -6 -4.1747714180E+00 1.082E-04 0.009 -7 -4.1747714291E+00 1.332E-05 0.009 -8 -4.1747714316E+00 8.167E-06 0.008 -9 -4.1747714298E+00 4.363E-06 0.009 -10 -4.1747714291E+00 3.008E-06 0.009 -11 -4.1747714250E+00 7.461E-07 0.009 +1 -4.1747392696E+00 2.997E-03 0.013 +2 -4.1747695906E+00 2.223E-03 0.010 +3 -4.1747711349E+00 1.421E-03 0.010 +4 -4.1747713270E+00 4.614E-04 0.009 +5 -4.1747713889E+00 2.224E-04 0.009 +6 -4.1747714243E+00 1.082E-04 0.009 +7 -4.1747714354E+00 1.332E-05 0.008 +8 -4.1747714380E+00 8.167E-06 0.008 +9 -4.1747714361E+00 4.363E-06 0.008 +10 -4.1747714355E+00 3.008E-06 0.008 +11 -4.1747714313E+00 7.461E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1747714250E+00 (Ha/atom) -Total free energy : -3.3398171400E+01 (Ha) -Band structure energy : 5.4595894890E-01 (Ha) -Exchange correlation energy : -1.2632759527E+01 (Ha) +Free energy per atom : -4.1747714313E+00 (Ha/atom) +Total free energy : -3.3398171451E+01 (Ha) +Band structure energy : 5.4595887511E-01 (Ha) +Exchange correlation energy : -1.2632759502E+01 (Ha) Self and correction energy : -5.7507608988E+01 (Ha) --Entropy*kb*T : -3.4297799562E-07 (Ha) -Fermi level : 2.1070272412E-01 (Ha) -RMS force : 1.2531045502E-02 (Ha/Bohr) -Maximum force : 1.0024836401E-01 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.6855959631E+01 (GPa) -Maximum stress : 2.7137195135E+01 (GPa) -Time for stress calculation : 0.042 (sec) -Relax step time : 0.183 (sec) +-Entropy*kb*T : -3.4297724200E-07 (Ha) +Fermi level : 2.1070272377E-01 (Ha) +RMS force : 1.2531045094E-02 (Ha/Bohr) +Maximum force : 1.0024836075E-01 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.6855957491E+01 (GPa) +Maximum stress : 2.7137193101E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.195 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1772083524E+00 2.919E-03 0.013 -2 -4.1772371189E+00 2.191E-03 0.010 -3 -4.1772386544E+00 1.361E-03 0.010 -4 -4.1772387999E+00 4.639E-04 0.010 -5 -4.1772388801E+00 2.445E-04 0.010 -6 -4.1772389238E+00 1.042E-04 0.010 -7 -4.1772389365E+00 1.437E-05 0.009 -8 -4.1772389351E+00 9.283E-06 0.008 -9 -4.1772389370E+00 3.429E-06 0.009 -10 -4.1772389403E+00 2.696E-06 0.008 -11 -4.1772389330E+00 6.447E-07 0.009 +1 -4.1772083587E+00 2.919E-03 0.013 +2 -4.1772371251E+00 2.191E-03 0.009 +3 -4.1772386606E+00 1.361E-03 0.009 +4 -4.1772388061E+00 4.639E-04 0.009 +5 -4.1772388863E+00 2.445E-04 0.009 +6 -4.1772389300E+00 1.042E-04 0.009 +7 -4.1772389428E+00 1.437E-05 0.009 +8 -4.1772389414E+00 9.283E-06 0.008 +9 -4.1772389432E+00 3.429E-06 0.008 +10 -4.1772389465E+00 2.696E-06 0.008 +11 -4.1772389392E+00 6.447E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1772389330E+00 (Ha/atom) -Total free energy : -3.3417911464E+01 (Ha) -Band structure energy : 5.1767983148E-01 (Ha) -Exchange correlation energy : -1.2622886195E+01 (Ha) +Free energy per atom : -4.1772389392E+00 (Ha/atom) +Total free energy : -3.3417911514E+01 (Ha) +Band structure energy : 5.1767976021E-01 (Ha) +Exchange correlation energy : -1.2622886169E+01 (Ha) Self and correction energy : -5.7507556501E+01 (Ha) --Entropy*kb*T : -1.4802941466E-07 (Ha) -Fermi level : 2.1064634692E-01 (Ha) -RMS force : 1.2131854634E-02 (Ha/Bohr) -Maximum force : 9.7054837072E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.5958042697E+01 (GPa) -Maximum stress : 2.6130413482E+01 (GPa) +-Entropy*kb*T : -1.4802911170E-07 (Ha) +Fermi level : 2.1064634698E-01 (Ha) +RMS force : 1.2131853037E-02 (Ha/Bohr) +Maximum force : 9.7054824295E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.5958040304E+01 (GPa) +Maximum stress : 2.6130411140E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.182 (sec) +Relax step time : 0.196 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1795717126E+00 3.076E-03 0.013 -2 -4.1795995638E+00 2.274E-03 0.010 -3 -4.1796009688E+00 1.408E-03 0.010 -4 -4.1796011194E+00 4.377E-04 0.010 -5 -4.1796012005E+00 2.046E-04 0.010 -6 -4.1796012324E+00 1.008E-04 0.009 -7 -4.1796012413E+00 1.790E-05 0.009 -8 -4.1796012400E+00 9.267E-06 0.008 -9 -4.1796012403E+00 3.530E-06 0.009 -10 -4.1796012416E+00 2.325E-06 0.008 -11 -4.1796012317E+00 7.271E-07 0.008 +1 -4.1795717184E+00 3.076E-03 0.013 +2 -4.1795995696E+00 2.274E-03 0.010 +3 -4.1796009746E+00 1.408E-03 0.009 +4 -4.1796011252E+00 4.377E-04 0.009 +5 -4.1796012063E+00 2.046E-04 0.009 +6 -4.1796012382E+00 1.008E-04 0.009 +7 -4.1796012471E+00 1.790E-05 0.009 +8 -4.1796012458E+00 9.267E-06 0.008 +9 -4.1796012461E+00 3.530E-06 0.008 +10 -4.1796012474E+00 2.325E-06 0.008 +11 -4.1796012375E+00 7.271E-07 0.007 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1796012317E+00 (Ha/atom) -Total free energy : -3.3436809854E+01 (Ha) -Band structure energy : 4.9020039142E-01 (Ha) -Exchange correlation energy : -1.2612967515E+01 (Ha) +Free energy per atom : -4.1796012375E+00 (Ha/atom) +Total free energy : -3.3436809900E+01 (Ha) +Band structure energy : 4.9020032158E-01 (Ha) +Exchange correlation energy : -1.2612967490E+01 (Ha) Self and correction energy : -5.7507560433E+01 (Ha) --Entropy*kb*T : -7.0920935468E-08 (Ha) -Fermi level : 2.1075154279E-01 (Ha) -RMS force : 1.1244759687E-02 (Ha/Bohr) -Maximum force : 8.9958077497E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.5001478640E+01 (GPa) -Maximum stress : 2.5102803313E+01 (GPa) +-Entropy*kb*T : -7.0920813370E-08 (Ha) +Fermi level : 2.1075154329E-01 (Ha) +RMS force : 1.1244756788E-02 (Ha/Bohr) +Maximum force : 8.9958054305E-02 (Ha/Bohr) +Time for force calculation : 0.027 (sec) +Pressure : 2.5001476170E+01 (GPa) +Maximum stress : 2.5102800866E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.183 (sec) +Relax step time : 0.195 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1816923995E+00 3.376E-03 0.013 -2 -4.1817193419E+00 2.477E-03 0.012 -3 -4.1817206599E+00 1.524E-03 0.010 -4 -4.1817208135E+00 4.248E-04 0.009 -5 -4.1817209092E+00 1.841E-04 0.010 -6 -4.1817209321E+00 1.055E-04 0.009 -7 -4.1817209437E+00 2.428E-05 0.009 -8 -4.1817209440E+00 1.142E-05 0.009 -9 -4.1817209430E+00 5.072E-06 0.009 -10 -4.1817209424E+00 1.735E-06 0.008 -11 -4.1817209382E+00 7.976E-07 0.008 +1 -4.1816924045E+00 3.376E-03 0.014 +2 -4.1817193469E+00 2.477E-03 0.010 +3 -4.1817206649E+00 1.524E-03 0.009 +4 -4.1817208185E+00 4.248E-04 0.009 +5 -4.1817209142E+00 1.841E-04 0.009 +6 -4.1817209370E+00 1.055E-04 0.009 +7 -4.1817209486E+00 2.428E-05 0.009 +8 -4.1817209490E+00 1.142E-05 0.008 +9 -4.1817209480E+00 5.072E-06 0.008 +10 -4.1817209474E+00 1.735E-06 0.008 +11 -4.1817209432E+00 7.976E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1817209382E+00 (Ha/atom) -Total free energy : -3.3453767506E+01 (Ha) -Band structure energy : 4.6308084244E-01 (Ha) -Exchange correlation energy : -1.2603190430E+01 (Ha) +Free energy per atom : -4.1817209432E+00 (Ha/atom) +Total free energy : -3.3453767546E+01 (Ha) +Band structure energy : 4.6308077370E-01 (Ha) +Exchange correlation energy : -1.2603190406E+01 (Ha) Self and correction energy : -5.7507635385E+01 (Ha) --Entropy*kb*T : -3.7372678945E-08 (Ha) -Fermi level : 2.1109095650E-01 (Ha) -RMS force : 9.8604127903E-03 (Ha/Bohr) -Maximum force : 7.8883302323E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.4037760566E+01 (GPa) -Maximum stress : 2.4094992474E+01 (GPa) +-Entropy*kb*T : -3.7372619477E-08 (Ha) +Fermi level : 2.1109095781E-01 (Ha) +RMS force : 9.8604086160E-03 (Ha/Bohr) +Maximum force : 7.8883268928E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.4037758102E+01 (GPa) +Maximum stress : 2.4094990017E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.185 (sec) +Relax step time : 0.193 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1834685009E+00 3.374E-03 0.013 -2 -4.1834946577E+00 2.471E-03 0.010 -3 -4.1834959278E+00 1.519E-03 0.010 -4 -4.1834960503E+00 4.225E-04 0.009 -5 -4.1834961639E+00 1.773E-04 0.009 -6 -4.1834961879E+00 9.672E-05 0.009 -7 -4.1834961964E+00 2.568E-05 0.010 -8 -4.1834961978E+00 1.229E-05 0.008 -9 -4.1834961957E+00 6.504E-06 0.009 -10 -4.1834961962E+00 1.642E-06 0.009 -11 -4.1834961877E+00 7.078E-07 0.008 +1 -4.1834685050E+00 3.374E-03 0.013 +2 -4.1834946617E+00 2.471E-03 0.010 +3 -4.1834959318E+00 1.519E-03 0.009 +4 -4.1834960543E+00 4.225E-04 0.009 +5 -4.1834961679E+00 1.773E-04 0.009 +6 -4.1834961920E+00 9.672E-05 0.009 +7 -4.1834962005E+00 2.568E-05 0.009 +8 -4.1834962019E+00 1.229E-05 0.008 +9 -4.1834961998E+00 6.505E-06 0.008 +10 -4.1834962003E+00 1.642E-06 0.008 +11 -4.1834961918E+00 7.078E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1834961877E+00 (Ha/atom) -Total free energy : -3.3467969502E+01 (Ha) -Band structure energy : 4.3633123052E-01 (Ha) -Exchange correlation energy : -1.2594048698E+01 (Ha) +Free energy per atom : -4.1834961918E+00 (Ha/atom) +Total free energy : -3.3467969534E+01 (Ha) +Band structure energy : 4.3633116223E-01 (Ha) +Exchange correlation energy : -1.2594048676E+01 (Ha) Self and correction energy : -5.7507604010E+01 (Ha) --Entropy*kb*T : -1.9564695671E-08 (Ha) -Fermi level : 2.1180453877E-01 (Ha) -RMS force : 7.9850021469E-03 (Ha/Bohr) -Maximum force : 6.3880017175E-02 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Pressure : 2.3081526717E+01 (GPa) -Maximum stress : 2.3112144979E+01 (GPa) +-Entropy*kb*T : -1.9564662335E-08 (Ha) +Fermi level : 2.1180454117E-01 (Ha) +RMS force : 7.9849967745E-03 (Ha/Bohr) +Maximum force : 6.3879974196E-02 (Ha/Bohr) +Time for force calculation : 0.023 (sec) +Pressure : 2.3081524334E+01 (GPa) +Maximum stress : 2.3112142594E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.214 (sec) +Relax step time : 0.191 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1848492787E+00 3.406E-03 0.012 -2 -4.1848744986E+00 2.458E-03 0.010 -3 -4.1848756736E+00 1.495E-03 0.010 -4 -4.1848758383E+00 4.054E-04 0.009 -5 -4.1848759210E+00 1.418E-04 0.009 -6 -4.1848759429E+00 7.236E-05 0.009 -7 -4.1848759438E+00 2.858E-05 0.009 -8 -4.1848759427E+00 1.133E-05 0.009 -9 -4.1848759424E+00 8.358E-06 0.009 -10 -4.1848759395E+00 1.493E-06 0.009 -11 -4.1848759397E+00 6.900E-07 0.008 +1 -4.1848492817E+00 3.406E-03 0.013 +2 -4.1848745016E+00 2.458E-03 0.010 +3 -4.1848756766E+00 1.495E-03 0.009 +4 -4.1848758413E+00 4.054E-04 0.009 +5 -4.1848759240E+00 1.418E-04 0.009 +6 -4.1848759459E+00 7.236E-05 0.009 +7 -4.1848759468E+00 2.858E-05 0.009 +8 -4.1848759457E+00 1.133E-05 0.009 +9 -4.1848759454E+00 8.358E-06 0.008 +10 -4.1848759425E+00 1.493E-06 0.008 +11 -4.1848759426E+00 6.900E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1848759397E+00 (Ha/atom) -Total free energy : -3.3479007517E+01 (Ha) -Band structure energy : 4.0946437143E-01 (Ha) -Exchange correlation energy : -1.2586112993E+01 (Ha) +Free energy per atom : -4.1848759426E+00 (Ha/atom) +Total free energy : -3.3479007541E+01 (Ha) +Band structure energy : 4.0946430191E-01 (Ha) +Exchange correlation energy : -1.2586112975E+01 (Ha) Self and correction energy : -5.7507580575E+01 (Ha) --Entropy*kb*T : -1.0075247651E-08 (Ha) -Fermi level : 2.1298992704E-01 (Ha) -RMS force : 5.7028791504E-03 (Ha/Bohr) -Maximum force : 4.5623033203E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.2207235881E+01 (GPa) -Maximum stress : 2.2221352869E+01 (GPa) +-Entropy*kb*T : -1.0075230759E-08 (Ha) +Fermi level : 2.1298993070E-01 (Ha) +RMS force : 5.7028729205E-03 (Ha/Bohr) +Maximum force : 4.5622983364E-02 (Ha/Bohr) +Time for force calculation : 0.023 (sec) +Pressure : 2.2207233801E+01 (GPa) +Maximum stress : 2.2221350781E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.181 (sec) +Relax step time : 0.190 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1857555854E+00 3.458E-03 0.012 -2 -4.1857804349E+00 2.469E-03 0.009 -3 -4.1857815417E+00 1.533E-03 0.023 -4 -4.1857816883E+00 3.655E-04 0.010 -5 -4.1857817664E+00 1.192E-04 0.010 -6 -4.1857817846E+00 6.094E-05 0.009 -7 -4.1857817828E+00 3.098E-05 0.009 -8 -4.1857817838E+00 1.725E-05 0.010 -9 -4.1857817780E+00 5.937E-06 0.008 -10 -4.1857817827E+00 1.890E-06 0.008 -11 -4.1857817826E+00 8.157E-07 0.009 +1 -4.1857555870E+00 3.458E-03 0.013 +2 -4.1857804365E+00 2.469E-03 0.010 +3 -4.1857815433E+00 1.533E-03 0.009 +4 -4.1857816899E+00 3.655E-04 0.010 +5 -4.1857817680E+00 1.192E-04 0.009 +6 -4.1857817862E+00 6.094E-05 0.009 +7 -4.1857817844E+00 3.098E-05 0.009 +8 -4.1857817854E+00 1.725E-05 0.008 +9 -4.1857817796E+00 5.937E-06 0.008 +10 -4.1857817843E+00 1.890E-06 0.008 +11 -4.1857817842E+00 8.157E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1857817826E+00 (Ha/atom) -Total free energy : -3.3486254261E+01 (Ha) -Band structure energy : 3.8190971318E-01 (Ha) -Exchange correlation energy : -1.2579605027E+01 (Ha) +Free energy per atom : -4.1857817842E+00 (Ha/atom) +Total free energy : -3.3486254274E+01 (Ha) +Band structure energy : 3.8190964199E-01 (Ha) +Exchange correlation energy : -1.2579605012E+01 (Ha) Self and correction energy : -5.7507647758E+01 (Ha) --Entropy*kb*T : -5.4515850495E-09 (Ha) -Fermi level : 2.1463273493E-01 (Ha) -RMS force : 3.1571651596E-03 (Ha/Bohr) -Maximum force : 2.5257321276E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.1475541905E+01 (GPa) -Maximum stress : 2.1480273353E+01 (GPa) +-Entropy*kb*T : -5.4515770763E-09 (Ha) +Fermi level : 2.1463273958E-01 (Ha) +RMS force : 3.1571584339E-03 (Ha/Bohr) +Maximum force : 2.5257267471E-02 (Ha/Bohr) +Time for force calculation : 0.023 (sec) +Pressure : 2.1475540233E+01 (GPa) +Maximum stress : 2.1480271673E+01 (GPa) Time for stress calculation : 0.041 (sec) -Relax step time : 0.194 (sec) +Relax step time : 0.191 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1860530962E+00 2.314E-03 0.013 -2 -4.1860626483E+00 1.654E-03 0.010 -3 -4.1860630142E+00 9.671E-04 0.010 -4 -4.1860630981E+00 2.139E-04 0.010 -5 -4.1860631328E+00 7.545E-05 0.010 -6 -4.1860631362E+00 4.019E-05 0.009 -7 -4.1860631344E+00 2.140E-05 0.009 -8 -4.1860631362E+00 9.980E-06 0.009 -9 -4.1860631331E+00 3.835E-06 0.008 -10 -4.1860631368E+00 1.271E-06 0.008 -11 -4.1860631367E+00 5.270E-07 0.008 +1 -4.1860530965E+00 2.314E-03 0.012 +2 -4.1860626486E+00 1.654E-03 0.009 +3 -4.1860630145E+00 9.671E-04 0.009 +4 -4.1860630984E+00 2.139E-04 0.009 +5 -4.1860631331E+00 7.545E-05 0.009 +6 -4.1860631366E+00 4.019E-05 0.009 +7 -4.1860631347E+00 2.140E-05 0.008 +8 -4.1860631365E+00 9.980E-06 0.008 +9 -4.1860631334E+00 3.835E-06 0.008 +10 -4.1860631371E+00 1.271E-06 0.008 +11 -4.1860631370E+00 5.270E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1860631367E+00 (Ha/atom) -Total free energy : -3.3488505093E+01 (Ha) -Band structure energy : 3.6459822753E-01 (Ha) -Exchange correlation energy : -1.2576387459E+01 (Ha) +Free energy per atom : -4.1860631370E+00 (Ha/atom) +Total free energy : -3.3488505096E+01 (Ha) +Band structure energy : 3.6459819630E-01 (Ha) +Exchange correlation energy : -1.2576387454E+01 (Ha) Self and correction energy : -5.7507660109E+01 (Ha) --Entropy*kb*T : -3.9106274457E-09 (Ha) -Fermi level : 2.1585686929E-01 (Ha) -RMS force : 1.5055799933E-03 (Ha/Bohr) -Maximum force : 1.2044639947E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.1096608570E+01 (GPa) -Maximum stress : 2.1098227806E+01 (GPa) +-Entropy*kb*T : -3.9106252735E-09 (Ha) +Fermi level : 2.1585687160E-01 (Ha) +RMS force : 1.5055769824E-03 (Ha/Bohr) +Maximum force : 1.2044615859E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.1096607939E+01 (GPa) +Maximum stress : 2.1098227173E+01 (GPa) Time for stress calculation : 0.042 (sec) -Relax step time : 0.182 (sec) +Relax step time : 0.191 (sec) =================================================================== Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1861295909E+00 1.958E-03 0.013 -2 -4.1861373043E+00 1.408E-03 0.010 +2 -4.1861373043E+00 1.408E-03 0.009 3 -4.1861375751E+00 8.006E-04 0.009 -4 -4.1861376563E+00 1.993E-04 0.010 -5 -4.1861376838E+00 6.406E-05 0.010 +4 -4.1861376563E+00 1.993E-04 0.009 +5 -4.1861376838E+00 6.406E-05 0.009 6 -4.1861376854E+00 3.087E-05 0.009 -7 -4.1861376834E+00 2.006E-05 0.009 -8 -4.1861376853E+00 7.166E-06 0.009 -9 -4.1861376837E+00 6.535E-06 0.008 +7 -4.1861376834E+00 2.006E-05 0.008 +8 -4.1861376853E+00 7.166E-06 0.008 +9 -4.1861376837E+00 6.536E-06 0.008 10 -4.1861376836E+00 1.531E-06 0.008 11 -4.1861376800E+00 3.637E-07 0.008 Total number of SCF: 11 @@ -1076,18 +1077,18 @@ Total number of SCF: 11 ==================================================================== Free energy per atom : -4.1861376800E+00 (Ha/atom) Total free energy : -3.3489101440E+01 (Ha) -Band structure energy : 3.4870315688E-01 (Ha) +Band structure energy : 3.4870315852E-01 (Ha) Exchange correlation energy : -1.2574151176E+01 (Ha) Self and correction energy : -5.7507627335E+01 (Ha) --Entropy*kb*T : -3.0381624955E-09 (Ha) -Fermi level : 2.1706783261E-01 (Ha) -RMS force : 3.6336902532E-05 (Ha/Bohr) -Maximum force : 2.9069522026E-04 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.0803344208E+01 (GPa) -Maximum stress : 2.0803756405E+01 (GPa) +-Entropy*kb*T : -3.0381625635E-09 (Ha) +Fermi level : 2.1706783245E-01 (Ha) +RMS force : 3.6336742004E-05 (Ha/Bohr) +Maximum force : 2.9069393603E-04 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.0803344235E+01 (GPa) +Maximum stress : 2.0803756432E+01 (GPa) Time for stress calculation : 0.042 (sec) -Relax step time : 0.182 (sec) +Relax step time : 0.191 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -1102,47 +1103,47 @@ Mesh spacing : 0.414346 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1882394062E+00 6.780E-02 0.013 -2 -4.1912864468E+00 2.143E-02 0.011 +2 -4.1912864469E+00 2.143E-02 0.010 3 -4.1915835789E+00 1.198E-02 0.010 -4 -4.1916789240E+00 5.361E-03 0.012 -5 -4.1916890294E+00 1.991E-03 0.010 -6 -4.1916902885E+00 1.056E-03 0.009 +4 -4.1916789240E+00 5.361E-03 0.010 +5 -4.1916890295E+00 1.991E-03 0.009 +6 -4.1916902886E+00 1.056E-03 0.009 7 -4.1916907341E+00 3.064E-04 0.009 8 -4.1916907813E+00 1.188E-04 0.009 9 -4.1916907800E+00 9.739E-05 0.009 10 -4.1916907920E+00 2.026E-05 0.009 11 -4.1916907927E+00 6.831E-06 0.009 -12 -4.1916907912E+00 2.722E-06 0.009 +12 -4.1916907912E+00 2.722E-06 0.008 13 -4.1916907885E+00 1.061E-06 0.008 -14 -4.1916907957E+00 6.276E-07 0.008 +14 -4.1916907957E+00 6.276E-07 0.007 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1916907957E+00 (Ha/atom) Total free energy : -3.3533526366E+01 (Ha) -Band structure energy : -1.5664710225E+00 (Ha) -Exchange correlation energy : -1.1944790825E+01 (Ha) +Band structure energy : -1.5664710210E+00 (Ha) +Exchange correlation energy : -1.1944790826E+01 (Ha) Self and correction energy : -5.7507515680E+01 (Ha) --Entropy*kb*T : -1.3308236493E-08 (Ha) -Fermi level : 1.3707063546E-01 (Ha) -RMS force : 1.6305350166E-03 (Ha/Bohr) -Maximum force : 1.3044280133E-02 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Pressure : -6.1866390602E+00 (GPa) -Maximum stress : 6.1867210337E+00 (GPa) +-Entropy*kb*T : -1.3308235651E-08 (Ha) +Fermi level : 1.3707063537E-01 (Ha) +RMS force : 1.6305349239E-03 (Ha/Bohr) +Maximum force : 1.3044279392E-02 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : -6.1866390563E+00 (GPa) +Maximum stress : 6.1867210296E+00 (GPa) Time for stress calculation : 0.028 (sec) -Relax step time : 0.193 (sec) +Relax step time : 0.200 (sec) =================================================================== Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1916950728E+00 1.599E-03 0.013 -2 -4.1916969767E+00 2.712E-04 0.010 -3 -4.1916970476E+00 8.662E-05 0.010 -4 -4.1916970465E+00 2.838E-05 0.009 +2 -4.1916969767E+00 2.712E-04 0.009 +3 -4.1916970476E+00 8.662E-05 0.009 +4 -4.1916970466E+00 2.838E-05 0.009 5 -4.1916970617E+00 9.358E-06 0.009 -6 -4.1916970578E+00 4.302E-06 0.009 +6 -4.1916970579E+00 4.302E-06 0.008 7 -4.1916970588E+00 2.090E-06 0.008 8 -4.1916970568E+00 6.459E-07 0.008 Total number of SCF: 8 @@ -1151,88 +1152,88 @@ Total number of SCF: 8 ==================================================================== Free energy per atom : -4.1916970568E+00 (Ha/atom) Total free energy : -3.3533576454E+01 (Ha) -Band structure energy : -1.5658998235E+00 (Ha) +Band structure energy : -1.5658998221E+00 (Ha) Exchange correlation energy : -1.1944904899E+01 (Ha) Self and correction energy : -5.7507514860E+01 (Ha) --Entropy*kb*T : -1.2989059987E-08 (Ha) -Fermi level : 1.3703527848E-01 (Ha) -RMS force : 1.5944179945E-03 (Ha/Bohr) -Maximum force : 1.2755343956E-02 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Pressure : -6.1850016392E+00 (GPa) -Maximum stress : 6.1850778709E+00 (GPa) +-Entropy*kb*T : -1.2989059176E-08 (Ha) +Fermi level : 1.3703527839E-01 (Ha) +RMS force : 1.5944179016E-03 (Ha/Bohr) +Maximum force : 1.2755343213E-02 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : -6.1850016351E+00 (GPa) +Maximum stress : 6.1850778667E+00 (GPa) Time for stress calculation : 0.028 (sec) -Relax step time : 0.129 (sec) +Relax step time : 0.136 (sec) =================================================================== Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1908140416E+00 3.533E-02 0.014 -2 -4.1917440898E+00 6.104E-03 0.011 +1 -4.1908140417E+00 3.533E-02 0.014 +2 -4.1917440898E+00 6.104E-03 0.010 3 -4.1917807165E+00 2.050E-03 0.010 -4 -4.1917848566E+00 6.339E-04 0.011 -5 -4.1917853712E+00 2.087E-04 0.010 +4 -4.1917848566E+00 6.339E-04 0.009 +5 -4.1917853712E+00 2.087E-04 0.009 6 -4.1917854082E+00 9.425E-05 0.009 7 -4.1917854184E+00 4.588E-05 0.009 8 -4.1917854174E+00 1.470E-05 0.009 9 -4.1917854077E+00 6.514E-06 0.008 10 -4.1917854204E+00 2.440E-06 0.008 -11 -4.1917854194E+00 1.200E-06 0.008 -12 -4.1917854154E+00 4.541E-07 0.008 +11 -4.1917854194E+00 1.200E-06 0.007 +12 -4.1917854154E+00 4.541E-07 0.007 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1917854154E+00 (Ha/atom) Total free energy : -3.3534283323E+01 (Ha) -Band structure energy : -1.5534170547E+00 (Ha) +Band structure energy : -1.5534170541E+00 (Ha) Exchange correlation energy : -1.1947660642E+01 (Ha) Self and correction energy : -5.7507498551E+01 (Ha) --Entropy*kb*T : -8.2633848382E-09 (Ha) +-Entropy*kb*T : -8.2633846752E-09 (Ha) Fermi level : 1.3620131723E-01 (Ha) -RMS force : 7.7621018132E-04 (Ha/Bohr) -Maximum force : 6.2096814506E-03 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Pressure : -6.1361498981E+00 (GPa) -Maximum stress : 6.1362153804E+00 (GPa) +RMS force : 7.7621013858E-04 (Ha/Bohr) +Maximum force : 6.2096811086E-03 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : -6.1361498949E+00 (GPa) +Maximum stress : 6.1362153770E+00 (GPa) Time for stress calculation : 0.028 (sec) -Relax step time : 0.169 (sec) +Relax step time : 0.180 (sec) =================================================================== Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1918049292E+00 1.123E-02 0.013 -2 -4.1918131274E+00 7.945E-03 0.010 -3 -4.1918151115E+00 1.394E-03 0.010 -4 -4.1918156978E+00 2.494E-04 0.011 -5 -4.1918157347E+00 1.068E-04 0.010 +1 -4.1918049292E+00 1.123E-02 0.012 +2 -4.1918131274E+00 7.945E-03 0.009 +3 -4.1918151115E+00 1.394E-03 0.009 +4 -4.1918156978E+00 2.494E-04 0.009 +5 -4.1918157347E+00 1.068E-04 0.009 6 -4.1918157353E+00 5.507E-05 0.009 -7 -4.1918157412E+00 2.368E-05 0.009 -8 -4.1918157376E+00 4.928E-06 0.009 +7 -4.1918157412E+00 2.368E-05 0.008 +8 -4.1918157376E+00 4.928E-06 0.008 9 -4.1918157426E+00 1.390E-06 0.008 -10 -4.1918157398E+00 5.613E-07 0.008 +10 -4.1918157398E+00 5.613E-07 0.007 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1918157398E+00 (Ha/atom) Total free energy : -3.3534525918E+01 (Ha) -Band structure energy : -1.5420192183E+00 (Ha) +Band structure energy : -1.5420192184E+00 (Ha) Exchange correlation energy : -1.1950743718E+01 (Ha) Self and correction energy : -5.7507497894E+01 (Ha) --Entropy*kb*T : -6.0387897622E-09 (Ha) -Fermi level : 1.3536219234E-01 (Ha) -RMS force : 2.8743507406E-05 (Ha/Bohr) -Maximum force : 2.2994805925E-04 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Pressure : -6.0610121954E+00 (GPa) -Maximum stress : 6.0610438540E+00 (GPa) +-Entropy*kb*T : -6.0387897627E-09 (Ha) +Fermi level : 1.3536219231E-01 (Ha) +RMS force : 2.8743502994E-05 (Ha/Bohr) +Maximum force : 2.2994802395E-04 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : -6.0610121957E+00 (GPa) +Maximum stress : 6.0610438543E+00 (GPa) Time for stress calculation : 0.028 (sec) -Relax step time : 0.152 (sec) +Relax step time : 0.158 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.5633334518855 10.5633334518855 10.5633334518855 +CELL: 10.5633334520927 10.5633334520927 10.5633334520927 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -1242,17 +1243,17 @@ Mesh spacing : 0.406282 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1884887278E+00 8.032E-02 0.013 -2 -4.1926709013E+00 2.344E-02 0.011 +1 -4.1884887278E+00 8.032E-02 0.014 +2 -4.1926709013E+00 2.344E-02 0.013 3 -4.1930650344E+00 1.266E-02 0.010 4 -4.1931827733E+00 5.443E-03 0.010 -5 -4.1931945985E+00 2.100E-03 0.010 -6 -4.1931954573E+00 7.140E-04 0.010 -7 -4.1931957254E+00 2.632E-04 0.010 +5 -4.1931945985E+00 2.100E-03 0.009 +6 -4.1931954573E+00 7.140E-04 0.009 +7 -4.1931957254E+00 2.632E-04 0.009 8 -4.1931957669E+00 1.062E-04 0.009 9 -4.1931957787E+00 5.996E-05 0.009 -10 -4.1931957689E+00 1.459E-05 0.009 -11 -4.1931957745E+00 6.232E-06 0.009 +10 -4.1931957689E+00 1.459E-05 0.008 +11 -4.1931957745E+00 6.232E-06 0.008 12 -4.1931957744E+00 2.385E-06 0.008 13 -4.1931957703E+00 1.089E-06 0.008 14 -4.1931957752E+00 4.053E-07 0.008 @@ -1262,56 +1263,56 @@ Total number of SCF: 14 ==================================================================== Free energy per atom : -4.1931957752E+00 (Ha/atom) Total free energy : -3.3545566201E+01 (Ha) -Band structure energy : -1.1910289243E+00 (Ha) +Band structure energy : -1.1910289247E+00 (Ha) Exchange correlation energy : -1.2066366848E+01 (Ha) Self and correction energy : -5.7507521816E+01 (Ha) --Entropy*kb*T : -4.7767062701E-09 (Ha) -Fermi level : 1.5043691786E-01 (Ha) -RMS force : 3.3540511682E-04 (Ha/Bohr) -Maximum force : 2.6832409346E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : -2.9061533044E+00 (GPa) -Maximum stress : 2.9061864936E+00 (GPa) -Time for stress calculation : 0.201 (sec) -Relax step time : 0.373 (sec) +-Entropy*kb*T : -4.7767799563E-09 (Ha) +Fermi level : 1.5043880259E-01 (Ha) +RMS force : 3.3540511058E-04 (Ha/Bohr) +Maximum force : 2.6832408847E-03 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : -2.9061505725E+00 (GPa) +Maximum stress : 2.9061837110E+00 (GPa) +Time for stress calculation : 0.039 (sec) +Relax step time : 0.224 (sec) =================================================================== Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1931950193E+00 1.630E-03 0.012 -2 -4.1931969959E+00 2.747E-04 0.010 +2 -4.1931969959E+00 2.747E-04 0.009 3 -4.1931970736E+00 9.606E-05 0.010 4 -4.1931970877E+00 2.851E-05 0.009 -5 -4.1931970797E+00 9.365E-06 0.009 +5 -4.1931970797E+00 9.365E-06 0.008 6 -4.1931970830E+00 3.887E-06 0.008 7 -4.1931970826E+00 1.999E-06 0.008 -8 -4.1931970852E+00 5.415E-07 0.008 +8 -4.1931970852E+00 5.415E-07 0.007 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1931970852E+00 (Ha/atom) Total free energy : -3.3545576681E+01 (Ha) -Band structure energy : -1.1916148418E+00 (Ha) +Band structure energy : -1.1916148422E+00 (Ha) Exchange correlation energy : -1.2066198899E+01 (Ha) Self and correction energy : -5.7507521928E+01 (Ha) --Entropy*kb*T : -4.8186993261E-09 (Ha) -Fermi level : 1.5047871346E-01 (Ha) -RMS force : 2.9178133772E-04 (Ha/Bohr) -Maximum force : 2.3342507018E-03 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : -2.9124103983E+00 (GPa) -Maximum stress : 2.9124449557E+00 (GPa) +-Entropy*kb*T : -4.8187733015E-09 (Ha) +Fermi level : 1.5048058086E-01 (Ha) +RMS force : 2.9178133170E-04 (Ha/Bohr) +Maximum force : 2.3342506536E-03 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : -2.9124076667E+00 (GPa) +Maximum stress : 2.9124421736E+00 (GPa) Time for stress calculation : 0.039 (sec) -Relax step time : 0.158 (sec) +Relax step time : 0.156 (sec) =================================================================== Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1931774458E+00 5.446E-03 0.013 -2 -4.1931996254E+00 9.153E-04 0.010 -3 -4.1932004472E+00 3.182E-04 0.010 -4 -4.1932005506E+00 9.518E-05 0.009 +2 -4.1931996254E+00 9.153E-04 0.009 +3 -4.1932004472E+00 3.182E-04 0.009 +4 -4.1932005506E+00 9.518E-05 0.012 5 -4.1932005647E+00 3.129E-05 0.009 6 -4.1932005635E+00 1.301E-05 0.008 7 -4.1932005608E+00 6.696E-06 0.008 @@ -1323,29 +1324,29 @@ Total number of SCF: 9 ==================================================================== Free energy per atom : -4.1932005732E+00 (Ha/atom) Total free energy : -3.3545604586E+01 (Ha) -Band structure energy : -1.1935778945E+00 (Ha) +Band structure energy : -1.1935778949E+00 (Ha) Exchange correlation energy : -1.2065644949E+01 (Ha) Self and correction energy : -5.7507522239E+01 (Ha) --Entropy*kb*T : -4.9658010501E-09 (Ha) -Fermi level : 1.5061899441E-01 (Ha) -RMS force : 1.4598751720E-04 (Ha/Bohr) -Maximum force : 1.1679001376E-03 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : -2.9329290097E+00 (GPa) -Maximum stress : 2.9329386138E+00 (GPa) +-Entropy*kb*T : -4.9658758650E-09 (Ha) +Fermi level : 1.5062080335E-01 (Ha) +RMS force : 1.4598751332E-04 (Ha/Bohr) +Maximum force : 1.1679001065E-03 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : -2.9329262788E+00 (GPa) +Maximum stress : 2.9329359077E+00 (GPa) Time for stress calculation : 0.039 (sec) -Relax step time : 0.157 (sec) +Relax step time : 0.172 (sec) =================================================================== Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1932024612E+00 2.154E-03 0.012 2 -4.1932026799E+00 1.531E-03 0.009 -3 -4.1932027238E+00 2.819E-04 0.009 -4 -4.1932027506E+00 3.073E-05 0.010 -5 -4.1932027503E+00 1.691E-05 0.009 -6 -4.1932027508E+00 7.685E-06 0.010 -7 -4.1932027537E+00 4.678E-06 0.009 +3 -4.1932027238E+00 2.819E-04 0.010 +4 -4.1932027506E+00 3.073E-05 0.009 +5 -4.1932027503E+00 1.691E-05 0.008 +6 -4.1932027508E+00 7.685E-06 0.008 +7 -4.1932027537E+00 4.678E-06 0.008 8 -4.1932027519E+00 9.065E-07 0.008 Total number of SCF: 8 ==================================================================== @@ -1353,22 +1354,22 @@ Total number of SCF: 8 ==================================================================== Free energy per atom : -4.1932027519E+00 (Ha/atom) Total free energy : -3.3545622016E+01 (Ha) -Band structure energy : -1.1955547068E+00 (Ha) +Band structure energy : -1.1955547071E+00 (Ha) Exchange correlation energy : -1.2065103836E+01 (Ha) Self and correction energy : -5.7507522501E+01 (Ha) --Entropy*kb*T : -5.1250944501E-09 (Ha) -Fermi level : 1.5076032272E-01 (Ha) -RMS force : 2.5512777345E-07 (Ha/Bohr) -Maximum force : 2.0410221876E-06 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : -2.9526790289E+00 (GPa) -Maximum stress : 2.9526811044E+00 (GPa) +-Entropy*kb*T : -5.1251699067E-09 (Ha) +Fermi level : 1.5076207239E-01 (Ha) +RMS force : 2.5512788985E-07 (Ha/Bohr) +Maximum force : 2.0410231188E-06 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : -2.9526762985E+00 (GPa) +Maximum stress : 2.9526783248E+00 (GPa) Time for stress calculation : 0.039 (sec) -Relax step time : 0.149 (sec) +Relax step time : 0.157 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.3823533719697 10.3823533719697 10.3823533719697 +CELL: 10.3823536832491 10.3823536832491 10.3823536832491 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -1378,133 +1379,133 @@ Mesh spacing : 0.399321 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1879697746E+00 8.681E-02 0.014 -2 -4.1929010262E+00 2.466E-02 0.010 -3 -4.1933544660E+00 1.307E-02 0.010 -4 -4.1934867142E+00 5.540E-03 0.010 -5 -4.1935003310E+00 2.287E-03 0.010 -6 -4.1935011475E+00 8.034E-04 0.010 -7 -4.1935014798E+00 2.890E-04 0.010 -8 -4.1935015300E+00 1.027E-04 0.009 -9 -4.1935015378E+00 6.270E-05 0.009 -10 -4.1935015360E+00 1.262E-05 0.009 -11 -4.1935015388E+00 6.075E-06 0.009 -12 -4.1935015387E+00 3.058E-06 0.008 -13 -4.1935015351E+00 1.050E-06 0.008 -14 -4.1935015400E+00 4.101E-07 0.008 +1 -4.1879697763E+00 8.681E-02 0.014 +2 -4.1929010267E+00 2.466E-02 0.010 +3 -4.1933544663E+00 1.307E-02 0.010 +4 -4.1934867146E+00 5.540E-03 0.010 +5 -4.1935003313E+00 2.287E-03 0.009 +6 -4.1935011478E+00 8.034E-04 0.009 +7 -4.1935014801E+00 2.890E-04 0.009 +8 -4.1935015303E+00 1.027E-04 0.009 +9 -4.1935015381E+00 6.270E-05 0.009 +10 -4.1935015363E+00 1.262E-05 0.009 +11 -4.1935015391E+00 6.075E-06 0.008 +12 -4.1935015390E+00 3.058E-06 0.008 +13 -4.1935015354E+00 1.050E-06 0.008 +14 -4.1935015404E+00 4.101E-07 0.008 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935015400E+00 (Ha/atom) -Total free energy : -3.3548012320E+01 (Ha) -Band structure energy : -8.7327346335E-01 (Ha) -Exchange correlation energy : -1.2171297825E+01 (Ha) +Free energy per atom : -4.1935015404E+00 (Ha/atom) +Total free energy : -3.3548012323E+01 (Ha) +Band structure energy : -8.7327403411E-01 (Ha) +Exchange correlation energy : -1.2171297638E+01 (Ha) Self and correction energy : -5.7507543076E+01 (Ha) --Entropy*kb*T : -4.2080857308E-09 (Ha) -Fermi level : 1.6447663727E-01 (Ha) -RMS force : 3.3680797786E-04 (Ha/Bohr) -Maximum force : 2.6944638229E-03 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : 6.6390111251E-01 (GPa) -Maximum stress : 2.1299508405E+00 (GPa) -Time for stress calculation : 0.037 (sec) -Relax step time : 0.207 (sec) +-Entropy*kb*T : -4.2081682352E-09 (Ha) +Fermi level : 1.6448097383E-01 (Ha) +RMS force : 3.3680731526E-04 (Ha/Bohr) +Maximum force : 2.6944585221E-03 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : 6.6390039924E-01 (GPa) +Maximum stress : 2.1299508434E+00 (GPa) +Time for stress calculation : 0.039 (sec) +Relax step time : 0.228 (sec) =================================================================== Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935015035E+00 1.658E-03 0.013 -2 -4.1935035674E+00 2.654E-04 0.010 -3 -4.1935036399E+00 9.500E-05 0.009 -4 -4.1935036546E+00 2.780E-05 0.009 -5 -4.1935036476E+00 9.151E-06 0.009 -6 -4.1935036496E+00 3.661E-06 0.008 -7 -4.1935036500E+00 1.897E-06 0.008 -8 -4.1935036567E+00 4.066E-07 0.008 +1 -4.1935015038E+00 1.658E-03 0.014 +2 -4.1935035677E+00 2.654E-04 0.009 +3 -4.1935036402E+00 9.500E-05 0.009 +4 -4.1935036549E+00 2.780E-05 0.009 +5 -4.1935036479E+00 9.151E-06 0.008 +6 -4.1935036499E+00 3.661E-06 0.008 +7 -4.1935036503E+00 1.897E-06 0.008 +8 -4.1935036570E+00 4.066E-07 0.007 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935036567E+00 (Ha/atom) -Total free energy : -3.3548029253E+01 (Ha) -Band structure energy : -8.7390580596E-01 (Ha) -Exchange correlation energy : -1.2171134789E+01 (Ha) +Free energy per atom : -4.1935036570E+00 (Ha/atom) +Total free energy : -3.3548029256E+01 (Ha) +Band structure energy : -8.7390637665E-01 (Ha) +Exchange correlation energy : -1.2171134602E+01 (Ha) Self and correction energy : -5.7507543214E+01 (Ha) --Entropy*kb*T : -4.2314583119E-09 (Ha) -Fermi level : 1.6452039936E-01 (Ha) -RMS force : 2.8879257037E-04 (Ha/Bohr) -Maximum force : 2.3103405630E-03 (Ha/Bohr) +-Entropy*kb*T : -4.2315415331E-09 (Ha) +Fermi level : 1.6452471042E-01 (Ha) +RMS force : 2.8879191582E-04 (Ha/Bohr) +Maximum force : 2.3103353265E-03 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : 6.5631664573E-01 (GPa) -Maximum stress : 2.1324498421E+00 (GPa) -Time for stress calculation : 0.037 (sec) -Relax step time : 0.144 (sec) +Pressure : 6.5631593397E-01 (GPa) +Maximum stress : 2.1324498435E+00 (GPa) +Time for stress calculation : 0.039 (sec) +Relax step time : 0.160 (sec) =================================================================== Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1934895923E+00 4.985E-03 0.013 -2 -4.1935083322E+00 7.955E-04 0.010 -3 -4.1935089607E+00 2.833E-04 0.010 -4 -4.1935090454E+00 8.342E-05 0.010 -5 -4.1935090546E+00 2.751E-05 0.009 -6 -4.1935090556E+00 1.103E-05 0.009 -7 -4.1935090541E+00 5.716E-06 0.008 -8 -4.1935090560E+00 1.256E-06 0.008 -9 -4.1935090653E+00 5.589E-07 0.008 +1 -4.1934895927E+00 4.985E-03 0.013 +2 -4.1935083325E+00 7.955E-04 0.010 +3 -4.1935089610E+00 2.833E-04 0.010 +4 -4.1935090457E+00 8.342E-05 0.009 +5 -4.1935090548E+00 2.751E-05 0.008 +6 -4.1935090559E+00 1.103E-05 0.008 +7 -4.1935090544E+00 5.716E-06 0.008 +8 -4.1935090563E+00 1.256E-06 0.008 +9 -4.1935090656E+00 5.589E-07 0.008 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935090653E+00 (Ha/atom) -Total free energy : -3.3548072523E+01 (Ha) -Band structure energy : -8.7581073629E-01 (Ha) -Exchange correlation energy : -1.2170652054E+01 (Ha) +Free energy per atom : -4.1935090656E+00 (Ha/atom) +Total free energy : -3.3548072525E+01 (Ha) +Band structure energy : -8.7581130280E-01 (Ha) +Exchange correlation energy : -1.2170651868E+01 (Ha) Self and correction energy : -5.7507543357E+01 (Ha) --Entropy*kb*T : -4.3050515166E-09 (Ha) -Fermi level : 1.6465250924E-01 (Ha) -RMS force : 1.4452132585E-04 (Ha/Bohr) -Maximum force : 1.1561706068E-03 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : 6.3381200415E-01 (GPa) -Maximum stress : 2.1396402391E+00 (GPa) -Time for stress calculation : 0.038 (sec) -Relax step time : 0.155 (sec) +-Entropy*kb*T : -4.3051367939E-09 (Ha) +Fermi level : 1.6465674181E-01 (Ha) +RMS force : 1.4452099804E-04 (Ha/Bohr) +Maximum force : 1.1561679843E-03 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : 6.3381134388E-01 (GPa) +Maximum stress : 2.1396402219E+00 (GPa) +Time for stress calculation : 0.039 (sec) +Relax step time : 0.172 (sec) =================================================================== Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935122699E+00 4.705E-03 0.012 -2 -4.1935125004E+00 3.359E-03 0.010 -3 -4.1935125914E+00 1.672E-04 0.009 -4 -4.1935126122E+00 5.221E-05 0.009 -5 -4.1935126153E+00 3.164E-05 0.009 -6 -4.1935126104E+00 1.247E-05 0.009 -7 -4.1935126090E+00 3.077E-06 0.008 -8 -4.1935126119E+00 9.096E-07 0.008 +1 -4.1935122702E+00 4.705E-03 0.012 +2 -4.1935125007E+00 3.359E-03 0.009 +3 -4.1935125916E+00 1.672E-04 0.009 +4 -4.1935126125E+00 5.221E-05 0.009 +5 -4.1935126156E+00 3.164E-05 0.008 +6 -4.1935126107E+00 1.247E-05 0.008 +7 -4.1935126093E+00 3.077E-06 0.008 +8 -4.1935126122E+00 9.096E-07 0.008 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935126119E+00 (Ha/atom) -Total free energy : -3.3548100895E+01 (Ha) -Band structure energy : -8.7772242562E-01 (Ha) -Exchange correlation energy : -1.2170178416E+01 (Ha) +Free energy per atom : -4.1935126122E+00 (Ha/atom) +Total free energy : -3.3548100897E+01 (Ha) +Band structure energy : -8.7772298792E-01 (Ha) +Exchange correlation energy : -1.2170178230E+01 (Ha) Self and correction energy : -5.7507543009E+01 (Ha) --Entropy*kb*T : -4.3853838509E-09 (Ha) -Fermi level : 1.6478557780E-01 (Ha) -RMS force : 8.8504088376E-08 (Ha/Bohr) -Maximum force : 7.0803270701E-07 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : 6.1183701346E-01 (GPa) -Maximum stress : 2.1463054467E+00 (GPa) -Time for stress calculation : 0.038 (sec) -Relax step time : 0.145 (sec) +-Entropy*kb*T : -4.3854708950E-09 (Ha) +Fermi level : 1.6478972759E-01 (Ha) +RMS force : 8.8502926679E-08 (Ha/Bohr) +Maximum force : 7.0802341343E-07 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : 6.1183640258E-01 (GPa) +Maximum stress : 2.1463054121E+00 (GPa) +Time for stress calculation : 0.039 (sec) +Relax step time : 0.156 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4138668848849 10.4138668848849 10.4138668848849 +CELL: 10.4138671392951 10.4138671392951 10.4138671392951 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -1514,42 +1515,42 @@ Mesh spacing : 0.400533 (Bohr) Self Consistent Field (SCF#41) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1882660232E+00 8.460E-02 0.014 -2 -4.1929597367E+00 2.418E-02 0.011 +1 -4.1882660241E+00 8.460E-02 0.014 +2 -4.1929597368E+00 2.418E-02 0.011 3 -4.1933853087E+00 1.293E-02 0.010 -4 -4.1935125273E+00 5.524E-03 0.010 +4 -4.1935125273E+00 5.524E-03 0.009 5 -4.1935256807E+00 2.230E-03 0.010 6 -4.1935264790E+00 8.231E-04 0.010 -7 -4.1935268313E+00 2.925E-04 0.010 +7 -4.1935268313E+00 2.925E-04 0.009 8 -4.1935268826E+00 1.071E-04 0.009 9 -4.1935268915E+00 6.942E-05 0.009 10 -4.1935268903E+00 1.336E-05 0.009 -11 -4.1935268938E+00 6.290E-06 0.009 -12 -4.1935268935E+00 3.158E-06 0.008 +11 -4.1935268938E+00 6.290E-06 0.008 +12 -4.1935268934E+00 3.158E-06 0.008 13 -4.1935268903E+00 1.108E-06 0.008 -14 -4.1935268944E+00 4.333E-07 0.008 +14 -4.1935268944E+00 4.333E-07 0.007 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935268944E+00 (Ha/atom) Total free energy : -3.3548215155E+01 (Ha) -Band structure energy : -9.3518497796E-01 (Ha) -Exchange correlation energy : -1.2151249940E+01 (Ha) +Band structure energy : -9.3518543124E-01 (Ha) +Exchange correlation energy : -1.2151249790E+01 (Ha) Self and correction energy : -5.7507536648E+01 (Ha) --Entropy*kb*T : -4.5611285501E-09 (Ha) -Fermi level : 1.6234720648E-01 (Ha) -RMS force : 6.0514483709E-05 (Ha/Bohr) -Maximum force : 4.8411586968E-04 (Ha/Bohr) +-Entropy*kb*T : -4.5612357290E-09 (Ha) +Fermi level : 1.6235144115E-01 (Ha) +RMS force : 6.0514355589E-05 (Ha/Bohr) +Maximum force : 4.8411484472E-04 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : -8.2171626935E-02 (GPa) -Maximum stress : 2.1435609301E+00 (GPa) -Time for stress calculation : 0.038 (sec) -Relax step time : 0.207 (sec) +Pressure : -8.2170624052E-02 (GPa) +Maximum stress : 2.1435608871E+00 (GPa) +Time for stress calculation : 0.039 (sec) +Relax step time : 0.219 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4101455895315 10.4101455895315 10.4101455895315 +CELL: 10.4101458874165 10.4101458874165 10.4101458874165 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -1559,42 +1560,42 @@ Mesh spacing : 0.40039 (Bohr) Self Consistent Field (SCF#42) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1882394427E+00 8.480E-02 0.014 -2 -4.1929556449E+00 2.424E-02 0.011 +1 -4.1882394439E+00 8.480E-02 0.013 +2 -4.1929556450E+00 2.424E-02 0.011 3 -4.1933846695E+00 1.295E-02 0.010 -4 -4.1935123346E+00 5.530E-03 0.011 +4 -4.1935123346E+00 5.530E-03 0.010 5 -4.1935255641E+00 2.239E-03 0.010 -6 -4.1935263680E+00 8.152E-04 0.010 -7 -4.1935267133E+00 2.908E-04 0.011 +6 -4.1935263681E+00 8.152E-04 0.009 +7 -4.1935267133E+00 2.908E-04 0.009 8 -4.1935267642E+00 1.060E-04 0.009 9 -4.1935267727E+00 6.855E-05 0.009 10 -4.1935267714E+00 1.323E-05 0.009 -11 -4.1935267748E+00 6.255E-06 0.009 +11 -4.1935267748E+00 6.255E-06 0.008 12 -4.1935267745E+00 3.144E-06 0.009 13 -4.1935267712E+00 1.102E-06 0.008 -14 -4.1935267755E+00 4.328E-07 0.008 +14 -4.1935267755E+00 4.328E-07 0.007 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935267755E+00 (Ha/atom) Total free energy : -3.3548214204E+01 (Ha) -Band structure energy : -9.2843069845E-01 (Ha) -Exchange correlation energy : -1.2153475321E+01 (Ha) +Band structure energy : -9.2843123127E-01 (Ha) +Exchange correlation energy : -1.2153475145E+01 (Ha) Self and correction energy : -5.7507537372E+01 (Ha) --Entropy*kb*T : -4.5399712418E-09 (Ha) -Fermi level : 1.6263409303E-01 (Ha) -RMS force : 5.3507760681E-05 (Ha/Bohr) -Maximum force : 4.2806208544E-04 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : -1.7515933929E-03 (GPa) -Maximum stress : 2.1439232046E+00 (GPa) +-Entropy*kb*T : -4.5400027429E-09 (Ha) +Fermi level : 1.6263564204E-01 (Ha) +RMS force : 5.3507714418E-05 (Ha/Bohr) +Maximum force : 4.2806171534E-04 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : -1.7554161754E-03 (GPa) +Maximum stress : 2.1439231606E+00 (GPa) Time for stress calculation : 0.038 (sec) -Relax step time : 0.210 (sec) +Relax step time : 0.219 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.545 sec +Total walltime : 8.835 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_kpt/high_accuracy/Si8_kpt.refout b/tests/Si8_kpt/high_accuracy/Si8_kpt.refout index e259510d..a934dda1 100644 --- a/tests/Si8_kpt/high_accuracy/Si8_kpt.refout +++ b/tests/Si8_kpt/high_accuracy/Si8_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:57:08 2023 * +* Start time: Mon Jun 24 20:16:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -84,28 +84,29 @@ Pseudocharge radii of atom type 1 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 1.58 GB Estimated memory per processor : 16.87 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0525231101E+00 4.110E-02 5.677 -2 -4.1864421202E+00 2.058E-02 1.486 -3 -4.2084508761E+00 1.652E-02 1.436 -4 -4.2128733429E+00 8.712E-03 1.456 -5 -4.2139254937E+00 2.981E-03 1.418 -6 -4.2142136914E+00 1.449E-03 1.437 -7 -4.2142938867E+00 1.325E-03 1.407 -8 -4.2143173858E+00 3.953E-04 1.414 -9 -4.2143234666E+00 3.847E-04 1.437 -10 -4.2143251341E+00 2.597E-04 1.406 -11 -4.2143256100E+00 4.171E-05 1.415 -12 -4.2143257208E+00 2.529E-05 1.371 -13 -4.2143257482E+00 6.990E-06 1.384 -14 -4.2143257536E+00 2.747E-06 1.339 -15 -4.2143257542E+00 3.511E-06 1.338 -16 -4.2143257548E+00 2.331E-06 1.350 -17 -4.2143257600E+00 1.493E-06 1.312 -18 -4.2143257570E+00 4.857E-07 1.354 +1 -4.0525231101E+00 4.110E-02 5.761 +2 -4.1864421202E+00 2.058E-02 1.531 +3 -4.2084508761E+00 1.652E-02 1.476 +4 -4.2128733429E+00 8.712E-03 1.493 +5 -4.2139254937E+00 2.981E-03 1.462 +6 -4.2142136914E+00 1.449E-03 1.470 +7 -4.2142938867E+00 1.325E-03 1.452 +8 -4.2143173858E+00 3.953E-04 1.436 +9 -4.2143234666E+00 3.847E-04 1.435 +10 -4.2143251341E+00 2.597E-04 1.438 +11 -4.2143256100E+00 4.171E-05 1.442 +12 -4.2143257208E+00 2.529E-05 1.433 +13 -4.2143257482E+00 6.990E-06 1.394 +14 -4.2143257536E+00 2.747E-06 1.386 +15 -4.2143257542E+00 3.511E-06 1.384 +16 -4.2143257548E+00 2.331E-06 1.386 +17 -4.2143257600E+00 1.493E-06 1.362 +18 -4.2143257570E+00 4.857E-07 1.377 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -119,14 +120,14 @@ Self and correction energy : -1.4376986832E+01 (Ha) Fermi level : 1.9551248192E-01 (Ha) RMS force : 2.2351198532E-02 (Ha/Bohr) Maximum force : 2.2351198532E-02 (Ha/Bohr) -Time for force calculation : 0.076 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.5028634772E+00 (GPa) Maximum stress : 5.0827665040E+00 (GPa) -Time for stress calculation : 0.157 (sec) +Time for stress calculation : 0.171 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 30.576 sec +Total walltime : 33.923 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_kpt/standard/Si8_kpt.refout b/tests/Si8_kpt/standard/Si8_kpt.refout index 6493718c..eff24257 100644 --- a/tests/Si8_kpt/standard/Si8_kpt.refout +++ b/tests/Si8_kpt/standard/Si8_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:11 2023 * +* Start time: Mon Jun 24 19:43:50 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -84,42 +84,43 @@ Pseudocharge radii of atom type 1 : 8.28 8.28 8.28 (x, y, z dir) Number of atoms of type 1 : 2 Estimated total memory usage : 210.86 MB Estimated memory per processor : 4.39 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2073368049E+00 3.088E-02 1.538 -2 -4.2137207871E+00 1.625E-02 1.089 -3 -4.2142989844E+00 4.707E-03 0.796 -4 -4.2143222563E+00 2.393E-03 1.017 -5 -4.2143245792E+00 5.825E-04 1.154 -6 -4.2143249047E+00 1.922E-04 0.271 -7 -4.2143249434E+00 6.938E-05 0.269 -8 -4.2143249401E+00 1.937E-05 0.263 -9 -4.2143249524E+00 3.244E-06 0.264 -10 -4.2143249387E+00 1.392E-06 0.261 -11 -4.2143249525E+00 4.822E-07 0.259 +1 -4.2073368049E+00 3.088E-02 1.077 +2 -4.2137207871E+00 1.625E-02 0.292 +3 -4.2142989844E+00 4.707E-03 0.291 +4 -4.2143222563E+00 2.393E-03 0.275 +5 -4.2143245792E+00 5.825E-04 0.287 +6 -4.2143249047E+00 1.922E-04 0.284 +7 -4.2143249434E+00 6.938E-05 0.281 +8 -4.2143249401E+00 1.937E-05 0.267 +9 -4.2143249524E+00 3.244E-06 0.275 +10 -4.2143249387E+00 1.392E-06 0.272 +11 -4.2143249525E+00 4.822E-07 0.265 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.2143249525E+00 (Ha/atom) Total free energy : -8.4286499051E+00 (Ha) -Band structure energy : -2.1804273637E-01 (Ha) +Band structure energy : -2.1804273636E-01 (Ha) Exchange correlation energy : -3.0621837601E+00 (Ha) Self and correction energy : -1.4376989383E+01 (Ha) -Entropy*kb*T : -1.3520129854E-11 (Ha) Fermi level : 1.5478231109E-01 (Ha) -RMS force : 2.2353371419E-02 (Ha/Bohr) -Maximum force : 2.2353371419E-02 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : 1.5035327579E+00 (GPa) -Maximum stress : 5.0816897940E+00 (GPa) -Time for stress calculation : 0.092 (sec) +RMS force : 2.2353371415E-02 (Ha/Bohr) +Maximum force : 2.2353371415E-02 (Ha/Bohr) +Time for force calculation : 0.040 (sec) +Pressure : 1.5035327562E+00 (GPa) +Maximum stress : 5.0816897946E+00 (GPa) +Time for stress calculation : 0.091 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 7.656 sec +Total walltime : 4.192 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_kpt/standard/Si8_kpt.refstatic b/tests/Si8_kpt/standard/Si8_kpt.refstatic index 1fc0235a..a13cebc4 100644 --- a/tests/Si8_kpt/standard/Si8_kpt.refstatic +++ b/tests/Si8_kpt/standard/Si8_kpt.refstatic @@ -1,8 +1,8 @@ -Total free energy (Ha): -8.428649905087731E+00 +Total free energy (Ha): -8.428649905088001E+00 Atomic forces (Ha/Bohr): - -1.2227355988E-02 -1.2890917609E-02 -1.3564262697E-02 - 1.2227355988E-02 1.2890917609E-02 1.3564262697E-02 + -1.2227355986E-02 -1.2890917606E-02 -1.3564262695E-02 + 1.2227355986E-02 1.2890917606E-02 1.3564262695E-02 Stress (GPa): - -1.5166519349E+00 4.8851149328E+00 4.9841247414E+00 - 4.8851149328E+00 -1.5038729722E+00 5.0816897940E+00 - 4.9841247414E+00 5.0816897940E+00 -1.4900733667E+00 + -1.5166519332E+00 4.8851149334E+00 4.9841247421E+00 + 4.8851149334E+00 -1.5038729705E+00 5.0816897946E+00 + 4.9841247421E+00 5.0816897946E+00 -1.4900733650E+00 diff --git a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt index 81e6c31d..bcfec6f2 100644 --- a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt +++ b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt @@ -89,7 +89,7 @@ -3.3882974090E-01 -8.8283365374E+00 2.4203351411E-02 2.4204365056E-02 2.4203351411E-02 -9.0249641785E+00 :RELAXSTEP: 4 -:E(Ha): -4.054851967190892E+01 +:E(Ha): -4.054851967190891E+01 :R(Bohr): 2.099741254218985 2.099741331251546 6.214933842987986 2.072949404196353 6.229673007776658 2.068316782182636 @@ -100,14 +100,14 @@ 4.120440173787241 0.001310195128111 4.136342289125309 4.227480866345560 4.227480848918388 0.011064228090177 :F(Ha/Bohr): - -0.000373606370372 -0.000373605000769 0.000384427932081 - 0.002537876800266 -0.001676777826278 -0.000277121058274 - -0.001676709307978 0.002537857550989 -0.000277136564610 - -0.001625692066829 -0.001625723071580 -0.000581109612236 - 0.001531971510200 0.001532015933918 -0.000696272392509 - 0.001088575784998 -0.003658749929801 0.000152228709555 - -0.003658751287285 0.001088566303727 0.000152269284463 - 0.002176334937000 0.002176416039794 0.001142713701531 + -0.000373606370248 -0.000373605000647 0.000384427932147 + 0.002537876800105 -0.001676777826308 -0.000277121058219 + -0.001676709308017 0.002537857550839 -0.000277136564559 + -0.001625692066684 -0.001625723071431 -0.000581109612207 + 0.001531971509964 0.001532015933806 -0.000696272392476 + 0.001088575785356 -0.003658749929881 0.000152228709626 + -0.003658751287222 0.001088566304237 0.000152269284516 + 0.002176334936746 0.002176416039386 0.001142713701173 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -115,29 +115,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -8.7972326721E+00 -3.7828800606E-01 -1.0526416614E-01 - -3.7828800606E-01 -8.7972423752E+00 -1.0526170983E-01 - -1.0526416614E-01 -1.0526170983E-01 -8.9599769064E+00 + -8.7972326721E+00 -3.7828800606E-01 -1.0526416615E-01 + -3.7828800606E-01 -8.7972423751E+00 -1.0526170983E-01 + -1.0526416615E-01 -1.0526170983E-01 -8.9599769063E+00 :RELAXSTEP: 5 -:E(Ha): -4.054871351895081E+01 +:E(Ha): -4.054871351895079E+01 :R(Bohr): - 2.089178782596794 2.089178874589867 6.216805138462402 - 2.080282894762094 6.229212540272108 2.067628801461260 - 6.229212683427526 2.080282758391256 2.067628833364619 - 6.239342658852778 6.239342616344669 6.198615486996362 - 0.013540746697779 0.013541065083630 8.269678162647843 - 0.004460214222189 4.107057065671992 4.136386055441148 - 4.107057262655808 0.004460166228099 4.136386216788122 - 4.234577022785030 4.234577179418376 0.016344504838241 + 2.089178782598277 2.089178874591345 6.216805138462432 + 2.080282894761302 6.229212540271737 2.067628801461455 + 6.229212683427128 2.080282758390499 2.067628833364803 + 6.239342658852729 6.239342616344635 6.198615486996658 + 0.013540746696776 0.013541065082984 8.269678162648109 + 0.004460214223094 4.107057065672516 4.136386055441385 + 4.107057262656749 0.004460166229441 4.136386216788305 + 4.234577022783943 4.234577179416840 0.016344504836849 :F(Ha/Bohr): - 0.001463465847286 0.001463447465479 -0.000124333331882 - 0.000986917564238 -0.001585277793576 -0.000354454057904 - -0.001585339235787 0.000986953123354 -0.000354462439543 - -0.001598845523363 -0.001598828439760 -0.000557912891911 - 0.000966527013442 0.000966532722575 -0.000511550453181 - 0.000932310012773 -0.003858170116492 0.000339316386932 - 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:LATVEC: @@ -715,29 +715,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -9.1388133061E+00 -6.3915048625E+00 -1.4640709658E+01 - -6.3915048625E+00 -9.1387757804E+00 -1.4640687495E+01 + -9.1388133059E+00 -6.3915048627E+00 -1.4640709658E+01 + -6.3915048627E+00 -9.1387757803E+00 -1.4640687495E+01 -1.4640709658E+01 -1.4640687495E+01 -1.4242348100E+01 :RELAXSTEP: 25 -:E(Ha): -4.065754720907931E+01 +:E(Ha): -4.065754720907846E+01 :R(Bohr): - 1.355926360697728 1.355925465922640 5.557607505074934 - 1.950493609562497 6.360262956276618 2.209192667057020 - 6.360261673484647 1.950494577622306 2.209193293852763 - 6.385285971481232 6.385284857384667 5.947765038854532 - 8.175302473219546 8.175304749208678 0.125114296069887 - 0.021346793670847 4.125985637970572 4.085084237491769 - 4.125986972702805 0.021344471095531 4.085085317517804 - 4.900416711180710 4.900417850518991 0.613062544081288 + 1.355926360705990 1.355925465931595 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7.521515636056061 0.559282171424855 + 0.170392348733695 4.040452255689339 4.162352708658471 + 4.040452667989233 0.170391686557279 4.162352934177696 + 5.520997455527715 5.520998252760034 0.476417480450097 :F(Ha/Bohr): - -0.003538574935227 -0.003538552092311 0.008301905266049 - 0.003750661999011 -0.000501924653909 -0.001172662946001 - -0.000501902852818 0.003750631649656 -0.001172668969461 - 0.000899859379045 0.000899886910672 -0.008243335593742 - -0.000300604198767 -0.000300639004177 0.008720144379428 - 0.002607136687861 -0.005323359870549 0.000921164786268 - -0.005323382491928 0.002607168956030 0.000921159632438 - 0.002406806412823 0.002406788104587 -0.008275706554979 + -0.003538574934258 -0.003538552091373 0.008301905266019 + 0.003750661998435 -0.000501924653057 -0.001172662947987 + -0.000501902852026 0.003750631649057 -0.001172668971416 + 0.000899859379408 0.000899886910958 -0.008243335592791 + -0.000300604198979 -0.000300639004378 0.008720144382526 + 0.002607136688884 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7.519872346190136 0.639266322633688 - 0.193765932869253 3.992651280274065 4.170905971302452 - 3.992651488769878 0.193765561972436 4.170906150034490 - 5.541747781784662 5.541748415424316 0.401817428464040 + 1.066011390115427 1.066011155567861 5.607440034395815 + 2.170742918464835 6.376388597430044 2.207291463927523 + 6.376388427983042 2.170743016920757 2.207291533698676 + 6.413840480679516 6.413840192232772 5.427185995518567 + 7.519872145340422 7.519872346183789 0.639266322675669 + 0.193765932884166 3.992651280238510 4.170905971303111 + 3.992651488733248 0.193765561988027 4.170906150034850 + 5.541747781799336 5.541748415438256 0.401817428445778 :F(Ha/Bohr): - 0.000473458312639 0.000473472557332 0.004896096967519 - 0.000567281938505 -0.002396976208212 0.000990923249543 - -0.002396968483853 0.000567272710398 0.000990924796395 - -0.000699042173425 -0.000699031400360 -0.003234373383611 - 0.000611263759204 0.000611258324855 -0.001562396323713 - -0.000263763094207 0.001423480692495 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-7.9142397450E+00 3.8083176516E+00 -1.7054166166E+01 + 3.8083176516E+00 -7.9142426347E+00 -1.7054174451E+01 + -1.7054166166E+01 -1.7054174451E+01 -3.2548868132E+01 :RELAXSTEP: 36 -:E(Ha): -4.079179195274226E+01 +:E(Ha): -4.079179195274189E+01 :R(Bohr): - 1.064114929967627 1.064114798475239 5.643281620483886 - 2.177764498941037 6.363165606267387 2.211003333642327 - 6.363165503835341 2.177764512212077 2.211003404409884 - 6.411307306080317 6.411307107073050 5.399159659607250 - 7.523938606551359 7.523938738346153 0.642042168622489 - 0.195144119004213 3.994553882453064 4.166748403456710 - 3.994554008080456 0.195143857573237 4.166748548451758 - 5.545031593539665 5.545032063599795 0.392117761325692 + 1.064114929951781 1.064114798460753 5.643281620507715 + 2.177764498953455 6.363165606259638 2.211003333650255 + 6.363165503828312 2.177764512224456 2.211003404418264 + 6.411307306081868 6.411307107076065 5.399159659590366 + 7.523938606542620 7.523938738337197 0.642042168641618 + 0.195144118998087 3.994553882467816 4.166748403447388 + 3.994554008096656 0.195143857566990 4.166748548442365 + 5.545031593547213 5.545032063607099 0.392117761302018 :F(Ha/Bohr): - 0.000888766560980 0.000888768615185 -0.001282938268995 - -0.000632424905759 0.001383971564487 0.000109065259427 - 0.001383973564763 -0.000632425444145 0.000109067703563 - 0.000974768206645 0.000974775992712 0.002119644202853 - -0.000000014984015 -0.000000020287516 -0.001991459392896 - 0.000797207860913 -0.004529458102372 0.000548840828741 - -0.004529467006015 0.000797217658851 0.000548837338150 - 0.001117190702489 0.001117170002799 -0.000161057670843 + 0.000888766568358 0.000888768621750 -0.001282938275007 + -0.000632424908336 0.001383971566162 0.000109065255299 + 0.001383973566255 -0.000632425446758 0.000109067699230 + 0.000974768206189 0.000974775991470 0.002119644206603 + -0.000000014980916 -0.000000020284437 -0.001991459394439 + 0.000797207865652 -0.004529458112179 0.000548840833009 + -0.004529467016997 0.000797217663939 0.000548837342424 + 0.001117190699796 0.001117170000053 -0.000161057667117 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -1075,29 +1075,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.3746264852E+00 3.8391570149E+00 -1.7081214238E+01 - 3.8391570149E+00 -7.3746296995E+00 -1.7081219388E+01 + -7.3746264855E+00 3.8391570139E+00 -1.7081214238E+01 + 3.8391570139E+00 -7.3746296998E+00 -1.7081219388E+01 -1.7081214238E+01 -1.7081219388E+01 -3.1447446949E+01 :RELAXSTEP: 37 -:E(Ha): -4.079177227702338E+01 +:E(Ha): -4.079177227702365E+01 :R(Bohr): - 1.065447228587779 1.065447097863880 5.640014767805740 - 2.176260144303109 6.366124307167278 2.210897801579658 - 6.366124206629588 2.176260158537177 2.210897876263270 - 6.413209462801833 6.413209274753738 5.402874001892792 - 7.524545620331414 7.524545744843861 0.639311138544721 - 0.196377701883158 3.986820995911649 4.167961024583904 - 3.986821108510454 0.196377454584373 4.167961164208765 - 5.546235092952680 5.546235532338045 0.392187125121146 + 1.065447228583512 1.065447097859519 5.640014767769070 + 2.176260144304071 6.366124307172601 2.210897801575322 + 6.366124206635302 2.176260158538030 2.210897876259000 + 6.413209462798612 6.413209274750587 5.402874001915724 + 7.524545620319157 7.524545744831354 0.639311138564060 + 0.196377701876807 3.986820995940282 4.167961024584735 + 3.986821108538436 0.196377454578539 4.167961164209536 + 5.546235092944095 5.546235532329104 0.392187125122541 :F(Ha/Bohr): - -0.000042692737762 -0.000042686687803 0.000557417442755 - -0.000671118776675 0.000204453678623 0.000103180187521 - 0.000204456619570 -0.000671120577970 0.000103181245905 - 0.000375185290093 0.000375193893976 0.000110314438814 - 0.000233651953204 0.000233648148447 -0.001155162667402 - -0.000203853988735 -0.000464432050377 0.000118079105578 - -0.000464436980560 -0.000203846398394 0.000118074475316 - 0.000568808620865 0.000568789993499 0.000044915771513 + -0.000042692734466 -0.000042686684322 0.000557417444069 + -0.000671118775766 0.000204453678276 0.000103180188234 + 0.000204456619141 -0.000671120577122 0.000103181246595 + 0.000375185290468 0.000375193894531 0.000110314439084 + 0.000233651953852 0.000233648149116 -0.001155162670857 + -0.000203853986009 -0.000464432058925 0.000118079104758 + -0.000464436988786 -0.000203846395780 0.000118074474479 + 0.000568808621566 0.000568789994227 0.000044915773638 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -1105,29 +1105,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.4636693702E+00 3.7160175570E+00 -1.7199078159E+01 - 3.7160175570E+00 -7.4636720392E+00 -1.7199083158E+01 - -1.7199078159E+01 -1.7199083158E+01 -3.1609318638E+01 + -7.4636693707E+00 3.7160175573E+00 -1.7199078158E+01 + 3.7160175573E+00 -7.4636720397E+00 -1.7199083157E+01 + -1.7199078158E+01 -1.7199083157E+01 -3.1609318639E+01 :RELAXSTEP: 38 -:E(Ha): -4.079177459592818E+01 +:E(Ha): -4.079177459592829E+01 :R(Bohr): - 1.066051443756874 1.066051322942320 5.640828806925062 - 2.175010206436458 6.366334310155049 2.211358304603216 - 6.366334214230478 2.175010218174329 2.211358382245322 - 6.413797154085138 6.413796979716848 5.403338885390277 - 7.525249647609467 7.525249767041752 0.636347847617574 - 0.196109188766950 3.985482502752810 4.168004995041375 - 3.985482605272062 0.196108955090796 4.168005126869475 - 5.546986105842588 5.546986510126097 0.392862551307693 + 1.066051443754539 1.066051322939872 5.640828806893040 + 2.175010206440442 6.366334310159978 2.211358304598340 + 6.366334214235676 2.175010218178145 2.211358382240434 + 6.413797154082723 6.413796979714512 5.403338885408760 + 7.525249647598257 7.525249767030331 0.636347847638460 + 0.196109188765771 3.985482502768608 4.168004995043668 + 3.985482605287297 0.196108955090099 4.168005126871699 + 5.546986105835288 5.546986510118471 0.392862551305586 :F(Ha/Bohr): - -0.000197844355948 -0.000197838724738 0.000638582396214 - -0.000531636443678 0.000135972879184 0.000050117747025 - 0.000135976071544 -0.000531638352253 0.000050117872178 - 0.000168481483698 0.000168489151064 -0.000230494180343 - 0.000296603241484 0.000296599435868 -0.000676247903009 - -0.000344271549116 0.000133206340400 0.000119894326014 - 0.000133201683172 -0.000344264095595 0.000119889644365 - 0.000339489868845 0.000339473366069 -0.000071859902444 + -0.000197844354603 -0.000197838723244 0.000638582399156 + -0.000531636443715 0.000135972878198 0.000050117747647 + 0.000135976070503 -0.000531638352268 0.000050117872817 + 0.000168481484364 0.000168489151873 -0.000230494181223 + 0.000296603242042 0.000296599436401 -0.000676247906161 + -0.000344271548345 0.000133206337363 0.000119894324944 + 0.000133201680389 -0.000344264094915 0.000119889643206 + 0.000339489869365 0.000339473366592 -0.000071859900385 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -1135,29 +1135,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.4579002329E+00 3.6633352160E+00 -1.7248805487E+01 - 3.6633352160E+00 -7.4579026080E+00 -1.7248810044E+01 - -1.7248805487E+01 -1.7248810044E+01 -3.1606471560E+01 + -7.4579002334E+00 3.6633352163E+00 -1.7248805486E+01 + 3.6633352163E+00 -7.4579026084E+00 -1.7248810044E+01 + -1.7248805486E+01 -1.7248810044E+01 -3.1606471560E+01 :RELAXSTEP: 39 -:E(Ha): -4.079179032784036E+01 +:E(Ha): -4.079179032784030E+01 :R(Bohr): - 1.066217188397191 1.066217096960824 5.644553308828279 - 2.172662174637559 6.366660930461780 2.212135089880798 - 6.366660851883312 2.172662174961629 2.212135169928140 - 6.414578332698484 6.414578197330520 5.402217255352492 - 7.527046574430084 7.527046673888382 0.631591805143879 - 0.194929603774501 3.984191330194893 4.168349698600189 - 3.984191403283677 0.194929412260580 4.168349806897529 - 5.548734436895210 5.548734749941392 0.392772765368688 + 1.066217188401155 1.066217096964658 5.644553308808116 + 2.172662174646679 6.366660930458067 2.212135089876484 + 6.366660851879624 2.172662174970800 2.212135169923819 + 6.414578332698915 6.414578197331043 5.402217255364067 + 7.527046574418943 7.527046673876894 0.631591805160878 + 0.194929603782037 3.984191330197489 4.168349698599128 + 3.984191403285898 0.194929412268489 4.168349806895995 + 5.548734436886742 5.548734749932576 0.392772765371499 :F(Ha/Bohr): - -0.000058885845942 -0.000058881653249 0.000250658389875 - -0.000131854172273 0.000106917855345 0.000022075885154 - 0.000106921175625 -0.000131855457659 0.000022074495157 - -0.000204766783994 -0.000204761443361 -0.000351908023491 - 0.000182545791719 0.000182542309940 -0.000084263987394 - -0.000230119641927 0.000292681010623 0.000115285634922 - 0.000292677457599 -0.000230112944747 0.000115281319772 - 0.000043482019192 0.000043470323108 -0.000089203713995 + -0.000058885847868 -0.000058881655066 0.000250658392491 + -0.000131854173972 0.000106917856053 0.000022075885780 + 0.000106921176345 -0.000131855459391 0.000022074495811 + -0.000204766782932 -0.000204761442192 -0.000351908025122 + 0.000182545793631 0.000182542311989 -0.000084263988546 + -0.000230119644305 0.000292681012337 0.000115285634542 + 0.000292677459501 -0.000230112947248 0.000115281319443 + 0.000043482019601 0.000043470323518 -0.000089203714400 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -1165,6 +1165,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.4446552959E+00 3.5858585793E+00 -1.7326674505E+01 - 3.5858585793E+00 -7.4446570616E+00 -1.7326677892E+01 + -7.4446552960E+00 3.5858585795E+00 -1.7326674505E+01 + 3.5858585795E+00 -7.4446570616E+00 -1.7326677892E+01 -1.7326674505E+01 -1.7326677892E+01 -3.1548278319E+01 diff --git a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout index ec5d3aba..66ecbd7e 100644 --- a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout +++ b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:51:28 2023 * +* Start time: Mon Jun 24 20:07:04 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -108,24 +108,25 @@ Pseudocharge radii of atom type 2 : 7.55 7.55 7.55 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 60.75 MB Estimated memory per processor : 648.01 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1147048508E+00 2.915E-01 0.111 -2 -5.0820479392E+00 1.693E-01 0.026 -3 -5.0691330048E+00 6.682E-02 0.024 -4 -5.0684148956E+00 1.521E-02 0.024 -5 -5.0684016624E+00 5.771E-03 0.023 -6 -5.0684075757E+00 2.603E-03 0.024 -7 -5.0684096196E+00 1.675E-03 0.052 -8 -5.0684087383E+00 2.110E-04 0.020 -9 -5.0684087346E+00 1.165E-04 0.020 -10 -5.0684087395E+00 3.905E-05 0.020 -11 -5.0684087358E+00 2.551E-05 0.021 -12 -5.0684087394E+00 5.944E-06 0.037 -13 -5.0684087386E+00 1.940E-06 0.020 -14 -5.0684087275E+00 9.829E-07 0.018 +1 -5.1147048508E+00 2.915E-01 0.086 +2 -5.0820479392E+00 1.693E-01 0.022 +3 -5.0691330048E+00 6.682E-02 0.022 +4 -5.0684148956E+00 1.521E-02 0.022 +5 -5.0684016624E+00 5.771E-03 0.020 +6 -5.0684075757E+00 2.603E-03 0.021 +7 -5.0684096196E+00 1.675E-03 0.020 +8 -5.0684087383E+00 2.110E-04 0.018 +9 -5.0684087346E+00 1.165E-04 0.018 +10 -5.0684087395E+00 3.905E-05 0.018 +11 -5.0684087358E+00 2.551E-05 0.018 +12 -5.0684087394E+00 5.944E-06 0.018 +13 -5.0684087386E+00 1.940E-06 0.018 +14 -5.0684087275E+00 9.829E-07 0.019 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -139,25 +140,25 @@ Self and correction energy : -7.0153512116E+01 (Ha) Fermi level : 2.7638950327E-01 (Ha) RMS force : 7.0584164289E-03 (Ha/Bohr) Maximum force : 1.8598995709E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Time for force calculation : 0.034 (sec) Pressure : 8.9253439201E+00 (GPa) Maximum stress : 8.9868703442E+00 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.594 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.576 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0684291372E+00 2.025E-03 0.029 -2 -5.0684273881E+00 1.002E-03 0.021 -3 -5.0684266348E+00 4.424E-04 0.022 -4 -5.0684264478E+00 1.577E-04 0.020 -5 -5.0684264499E+00 7.147E-05 0.022 -6 -5.0684264429E+00 3.176E-05 0.021 -7 -5.0684264472E+00 1.002E-05 0.024 -8 -5.0684264489E+00 5.256E-06 0.020 +2 -5.0684273881E+00 1.002E-03 0.020 +3 -5.0684266348E+00 4.424E-04 0.020 +4 -5.0684264478E+00 1.577E-04 0.018 +5 -5.0684264499E+00 7.147E-05 0.019 +6 -5.0684264429E+00 3.176E-05 0.017 +7 -5.0684264472E+00 1.002E-05 0.054 +8 -5.0684264489E+00 5.256E-06 0.018 9 -5.0684264475E+00 1.601E-06 0.019 -10 -5.0684264459E+00 3.881E-07 0.018 +10 -5.0684264459E+00 3.881E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -171,27 +172,27 @@ Self and correction energy : -7.0153512797E+01 (Ha) Fermi level : 2.7655197330E-01 (Ha) RMS force : 6.6790579796E-03 (Ha/Bohr) Maximum force : 1.7699723470E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.032 (sec) Pressure : 8.9204500548E+00 (GPa) Maximum stress : 8.9922048720E+00 (GPa) Time for stress calculation : 0.054 (sec) -Relax step time : 0.323 (sec) +Relax step time : 0.382 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0686982276E+00 1.666E-02 0.030 -2 -5.0685818524E+00 8.283E-03 0.024 -3 -5.0685308728E+00 3.458E-03 0.022 -4 -5.0685190285E+00 1.276E-03 0.021 -5 -5.0685186248E+00 5.905E-04 0.021 -6 -5.0685183514E+00 2.436E-04 0.021 -7 -5.0685183325E+00 1.012E-04 0.021 -8 -5.0685183353E+00 5.334E-05 0.019 -9 -5.0685183394E+00 1.004E-05 0.019 -10 -5.0685183404E+00 3.562E-06 0.020 -11 -5.0685183401E+00 1.099E-06 0.018 -12 -5.0685183337E+00 4.085E-07 0.018 +1 -5.0686982276E+00 1.666E-02 0.029 +2 -5.0685818524E+00 8.283E-03 0.018 +3 -5.0685308728E+00 3.458E-03 0.021 +4 -5.0685190285E+00 1.276E-03 0.018 +5 -5.0685186248E+00 5.905E-04 0.017 +6 -5.0685183514E+00 2.436E-04 0.017 +7 -5.0685183325E+00 1.012E-04 0.017 +8 -5.0685183353E+00 5.334E-05 0.016 +9 -5.0685183394E+00 1.004E-05 0.015 +10 -5.0685183404E+00 3.562E-06 0.015 +11 -5.0685183401E+00 1.099E-06 0.014 +12 -5.0685183337E+00 4.085E-07 0.014 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -205,26 +206,26 @@ Self and correction energy : -7.0153515882E+01 (Ha) Fermi level : 2.7775787010E-01 (Ha) RMS force : 3.9679098309E-03 (Ha/Bohr) Maximum force : 1.0147636744E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) +Time for force calculation : 0.033 (sec) Pressure : 8.8938781618E+00 (GPa) Maximum stress : 9.0249641785E+00 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.384 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 3.082 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0686325902E+00 2.943E-02 0.026 -2 -5.0685874791E+00 1.833E-02 0.022 -3 -5.0685665023E+00 4.096E-03 0.022 -4 -5.0685651218E+00 1.094E-03 0.021 -5 -5.0685649836E+00 5.730E-04 0.021 -6 -5.0685649550E+00 2.015E-04 0.021 -7 -5.0685649538E+00 5.933E-05 0.020 -8 -5.0685649531E+00 2.265E-05 0.020 -9 -5.0685649610E+00 9.010E-06 0.019 -10 -5.0685649659E+00 1.930E-06 0.018 -11 -5.0685649590E+00 9.082E-07 0.018 +1 -5.0686325902E+00 2.943E-02 0.025 +2 -5.0685874791E+00 1.833E-02 0.020 +3 -5.0685665023E+00 4.096E-03 0.019 +4 -5.0685651218E+00 1.094E-03 0.019 +5 -5.0685649836E+00 5.730E-04 0.019 +6 -5.0685649550E+00 2.015E-04 0.018 +7 -5.0685649538E+00 5.933E-05 0.017 +8 -5.0685649531E+00 2.265E-05 0.017 +9 -5.0685649610E+00 9.010E-06 0.017 +10 -5.0685649659E+00 1.930E-06 0.015 +11 -5.0685649590E+00 9.082E-07 0.016 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -234,29 +235,29 @@ Total free energy : -4.0548519672E+01 (Ha) Band structure energy : 1.7295377182E+00 (Ha) Exchange correlation energy : -1.5060263083E+01 (Ha) Self and correction energy : -7.0153514192E+01 (Ha) --Entropy*kb*T : -5.8908104171E-04 (Ha) +-Entropy*kb*T : -5.8908104172E-04 (Ha) Fermi level : 2.7798978753E-01 (Ha) -RMS force : 2.7916161169E-03 (Ha/Bohr) -Maximum force : 3.8202910249E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 8.8514839846E+00 (GPa) -Maximum stress : 8.9599769064E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.336 (sec) +RMS force : 2.7916161168E-03 (Ha/Bohr) +Maximum force : 3.8202910250E-03 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 8.8514839845E+00 (GPa) +Maximum stress : 8.9599769063E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.425 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0685863270E+00 1.778E-03 0.025 -2 -5.0685895093E+00 1.033E-03 0.021 -3 -5.0685892447E+00 4.403E-04 0.021 -4 -5.0685891927E+00 1.826E-04 0.020 -5 -5.0685891980E+00 7.589E-05 0.020 -6 -5.0685891856E+00 3.062E-05 0.019 -7 -5.0685891845E+00 1.394E-05 0.019 -8 -5.0685891897E+00 3.839E-06 0.018 -9 -5.0685891919E+00 1.370E-06 0.017 -10 -5.0685891899E+00 5.113E-07 0.017 +2 -5.0685895093E+00 1.033E-03 0.020 +3 -5.0685892447E+00 4.403E-04 0.020 +4 -5.0685891927E+00 1.826E-04 0.018 +5 -5.0685891980E+00 7.589E-05 0.018 +6 -5.0685891856E+00 3.062E-05 0.018 +7 -5.0685891845E+00 1.394E-05 0.017 +8 -5.0685891897E+00 3.839E-06 0.017 +9 -5.0685891919E+00 1.370E-06 0.016 +10 -5.0685891899E+00 5.113E-07 0.016 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -268,28 +269,28 @@ Exchange correlation energy : -1.5059281404E+01 (Ha) Self and correction energy : -7.0153508424E+01 (Ha) -Entropy*kb*T : -5.5323082497E-04 (Ha) Fermi level : 2.7790102497E-01 (Ha) -RMS force : 2.7038797645E-03 (Ha/Bohr) -Maximum force : 4.0004461228E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +RMS force : 2.7038797643E-03 (Ha/Bohr) +Maximum force : 4.0004461227E-03 (Ha/Bohr) +Time for force calculation : 0.032 (sec) Pressure : 8.8207843090E+00 (GPa) -Maximum stress : 8.9093694133E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.303 (sec) +Maximum stress : 8.9093694134E+00 (GPa) +Time for stress calculation : 0.053 (sec) +Relax step time : 0.337 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0684468486E+00 9.895E-03 0.027 -2 -5.0686103895E+00 5.537E-03 0.021 -3 -5.0686048263E+00 2.347E-03 0.021 -4 -5.0686038230E+00 9.574E-04 0.021 -5 -5.0686037050E+00 4.078E-04 0.021 -6 -5.0686036778E+00 1.121E-04 0.021 -7 -5.0686036734E+00 5.418E-05 0.019 -8 -5.0686036848E+00 2.037E-05 0.018 -9 -5.0686036777E+00 4.629E-06 0.017 -10 -5.0686036686E+00 2.392E-06 0.017 -11 -5.0686036717E+00 4.873E-07 0.016 +1 -5.0684468486E+00 9.895E-03 0.025 +2 -5.0686103895E+00 5.537E-03 0.019 +3 -5.0686048263E+00 2.347E-03 0.019 +4 -5.0686038230E+00 9.574E-04 0.019 +5 -5.0686037050E+00 4.078E-04 0.018 +6 -5.0686036778E+00 1.121E-04 0.018 +7 -5.0686036734E+00 5.418E-05 0.018 +8 -5.0686036848E+00 2.037E-05 0.023 +9 -5.0686036777E+00 4.629E-06 0.016 +10 -5.0686036686E+00 2.392E-06 0.016 +11 -5.0686036717E+00 4.873E-07 0.015 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -299,30 +300,30 @@ Total free energy : -4.0548829374E+01 (Ha) Band structure energy : 1.6781216725E+00 (Ha) Exchange correlation energy : -1.5044970539E+01 (Ha) Self and correction energy : -7.0153455994E+01 (Ha) --Entropy*kb*T : -1.4420870118E-03 (Ha) +-Entropy*kb*T : -1.4420870121E-03 (Ha) Fermi level : 2.7372968597E-01 (Ha) -RMS force : 1.2472899030E-02 (Ha/Bohr) -Maximum force : 2.4943640544E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 8.5825392147E+00 (GPa) +RMS force : 1.2472899031E-02 (Ha/Bohr) +Maximum force : 2.4943640547E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 8.5825392146E+00 (GPa) Maximum stress : 8.7595594233E+00 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.331 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.357 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0689288498E+00 1.202E-02 0.024 -2 -5.0689131939E+00 7.029E-03 0.021 +1 -5.0689288498E+00 1.202E-02 0.025 +2 -5.0689131939E+00 7.029E-03 0.019 3 -5.0689024662E+00 2.917E-03 0.020 -4 -5.0689010911E+00 8.476E-04 0.020 -5 -5.0689009652E+00 3.501E-04 0.020 -6 -5.0689009451E+00 8.803E-05 0.019 -7 -5.0689009480E+00 3.983E-05 0.019 -8 -5.0689009492E+00 1.534E-05 0.018 -9 -5.0689009478E+00 3.993E-06 0.018 -10 -5.0689009453E+00 1.751E-06 0.017 -11 -5.0689009466E+00 4.039E-07 0.017 +4 -5.0689010911E+00 8.476E-04 0.019 +5 -5.0689009652E+00 3.501E-04 0.016 +6 -5.0689009451E+00 8.803E-05 0.016 +7 -5.0689009480E+00 3.983E-05 0.016 +8 -5.0689009492E+00 1.534E-05 0.016 +9 -5.0689009478E+00 3.993E-06 0.016 +10 -5.0689009453E+00 1.751E-06 0.013 +11 -5.0689009466E+00 4.039E-07 0.014 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -332,28 +333,28 @@ Total free energy : -4.0551207573E+01 (Ha) Band structure energy : 1.6756399459E+00 (Ha) Exchange correlation energy : -1.5043349838E+01 (Ha) Self and correction energy : -7.0153469917E+01 (Ha) --Entropy*kb*T : -3.5632956309E-04 (Ha) -Fermi level : 2.7621964803E-01 (Ha) -RMS force : 4.8394696364E-03 (Ha/Bohr) -Maximum force : 9.7318738419E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +-Entropy*kb*T : -3.5632956301E-04 (Ha) +Fermi level : 2.7621964804E-01 (Ha) +RMS force : 4.8394696352E-03 (Ha/Bohr) +Maximum force : 9.7318738414E-03 (Ha/Bohr) +Time for force calculation : 0.034 (sec) Pressure : 8.2957341982E+00 (GPa) -Maximum stress : 8.7562795903E+00 (GPa) -Time for stress calculation : 0.054 (sec) -Relax step time : 0.321 (sec) +Maximum stress : 8.7562795904E+00 (GPa) +Time for stress calculation : 0.053 (sec) +Relax step time : 1.659 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0689274595E+00 2.774E-03 0.024 -2 -5.0689263834E+00 1.195E-03 0.020 -3 -5.0689258985E+00 3.394E-04 0.019 -4 -5.0689258776E+00 1.345E-04 0.019 -5 -5.0689258729E+00 5.936E-05 0.018 -6 -5.0689258709E+00 1.835E-05 0.018 -7 -5.0689258733E+00 6.101E-06 0.018 -8 -5.0689258766E+00 3.177E-06 0.018 -9 -5.0689258768E+00 5.908E-07 0.017 +2 -5.0689263834E+00 1.195E-03 0.017 +3 -5.0689258985E+00 3.394E-04 0.017 +4 -5.0689258776E+00 1.345E-04 0.017 +5 -5.0689258729E+00 5.936E-05 0.017 +6 -5.0689258709E+00 1.835E-05 0.016 +7 -5.0689258733E+00 6.101E-06 0.022 +8 -5.0689258766E+00 3.177E-06 0.016 +9 -5.0689258768E+00 5.908E-07 0.015 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -363,28 +364,28 @@ Total free energy : -4.0551407014E+01 (Ha) Band structure energy : 1.6760069226E+00 (Ha) Exchange correlation energy : -1.5043527777E+01 (Ha) Self and correction energy : -7.0153467840E+01 (Ha) --Entropy*kb*T : -2.3090809599E-04 (Ha) +-Entropy*kb*T : -2.3090809600E-04 (Ha) Fermi level : 2.7688430964E-01 (Ha) -RMS force : 2.7552870371E-03 (Ha/Bohr) +RMS force : 2.7552870372E-03 (Ha/Bohr) Maximum force : 8.4715871518E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.032 (sec) Pressure : 8.3068851623E+00 (GPa) Maximum stress : 8.8344607843E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.280 (sec) +Time for stress calculation : 0.053 (sec) +Relax step time : 0.346 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0689289595E+00 1.493E-03 0.023 -2 -5.0689337758E+00 8.788E-04 0.020 -3 -5.0689337020E+00 4.194E-04 0.019 -4 -5.0689336890E+00 2.220E-04 0.020 +1 -5.0689289595E+00 1.493E-03 0.040 +2 -5.0689337758E+00 8.788E-04 0.017 +3 -5.0689337020E+00 4.194E-04 0.017 +4 -5.0689336890E+00 2.220E-04 0.017 5 -5.0689336856E+00 6.240E-05 0.019 -6 -5.0689336893E+00 2.170E-05 0.018 -7 -5.0689336862E+00 9.595E-06 0.019 -8 -5.0689336797E+00 2.887E-06 0.018 -9 -5.0689336882E+00 9.996E-07 0.017 +6 -5.0689336893E+00 2.170E-05 0.016 +7 -5.0689336862E+00 9.595E-06 0.016 +8 -5.0689336797E+00 2.887E-06 0.015 +9 -5.0689336882E+00 9.996E-07 0.015 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -394,30 +395,30 @@ Total free energy : -4.0551469506E+01 (Ha) Band structure energy : 1.6684396271E+00 (Ha) Exchange correlation energy : -1.5041226502E+01 (Ha) Self and correction energy : -7.0153462047E+01 (Ha) --Entropy*kb*T : -1.8983528784E-04 (Ha) +-Entropy*kb*T : -1.8983528783E-04 (Ha) Fermi level : 2.7677652766E-01 (Ha) -RMS force : 3.1981088220E-03 (Ha/Bohr) -Maximum force : 7.7194710937E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +RMS force : 3.1981088226E-03 (Ha/Bohr) +Maximum force : 7.7194710929E-03 (Ha/Bohr) +Time for force calculation : 0.032 (sec) Pressure : 8.2709788527E+00 (GPa) -Maximum stress : 8.9596149948E+00 (GPa) -Time for stress calculation : 0.054 (sec) -Relax step time : 0.279 (sec) +Maximum stress : 8.9596149950E+00 (GPa) +Time for stress calculation : 0.053 (sec) +Relax step time : 3.613 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0688146085E+00 7.645E-03 0.024 -2 -5.0690253422E+00 4.548E-03 0.020 -3 -5.0690249153E+00 2.105E-03 0.020 -4 -5.0690244954E+00 9.073E-04 0.020 -5 -5.0690243622E+00 2.740E-04 0.020 -6 -5.0690243442E+00 1.245E-04 0.020 -7 -5.0690243497E+00 3.782E-05 0.018 -8 -5.0690243501E+00 1.178E-05 0.017 -9 -5.0690243506E+00 2.538E-06 0.046 -10 -5.0690243469E+00 1.508E-06 0.017 -11 -5.0690243488E+00 3.527E-07 0.017 +2 -5.0690253422E+00 4.548E-03 0.017 +3 -5.0690249153E+00 2.105E-03 0.017 +4 -5.0690244954E+00 9.073E-04 0.017 +5 -5.0690243622E+00 2.740E-04 0.016 +6 -5.0690243442E+00 1.245E-04 0.015 +7 -5.0690243497E+00 3.782E-05 0.015 +8 -5.0690243501E+00 1.178E-05 0.014 +9 -5.0690243506E+00 2.538E-06 0.014 +10 -5.0690243469E+00 1.508E-06 0.013 +11 -5.0690243488E+00 3.527E-07 0.012 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -427,31 +428,31 @@ Total free energy : -4.0552194790E+01 (Ha) Band structure energy : 1.6059681665E+00 (Ha) Exchange correlation energy : -1.5021942484E+01 (Ha) Self and correction energy : -7.0153404756E+01 (Ha) --Entropy*kb*T : -8.5960526299E-05 (Ha) +-Entropy*kb*T : -8.5960526313E-05 (Ha) Fermi level : 2.7495714004E-01 (Ha) -RMS force : 7.4580887069E-03 (Ha/Bohr) +RMS force : 7.4580887065E-03 (Ha/Bohr) Maximum force : 1.2640967933E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.032 (sec) Pressure : 8.0131400676E+00 (GPa) -Maximum stress : 9.9246859851E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.348 (sec) +Maximum stress : 9.9246859850E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.463 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0689359043E+00 2.257E-02 0.025 -2 -5.0689191465E+00 1.277E-02 0.021 -3 -5.0688911982E+00 4.441E-03 0.020 -4 -5.0688881682E+00 1.528E-03 0.020 -5 -5.0688878254E+00 6.430E-04 0.020 -6 -5.0688877588E+00 2.511E-04 0.020 -7 -5.0688877620E+00 8.034E-05 0.019 -8 -5.0688877535E+00 2.761E-05 0.018 -9 -5.0688877562E+00 8.026E-06 0.018 -10 -5.0688877606E+00 3.039E-06 0.018 -11 -5.0688877612E+00 1.198E-06 0.017 -12 -5.0688877611E+00 4.113E-07 0.016 +2 -5.0689191465E+00 1.277E-02 0.018 +3 -5.0688911982E+00 4.441E-03 0.018 +4 -5.0688881682E+00 1.528E-03 0.018 +5 -5.0688878254E+00 6.430E-04 0.017 +6 -5.0688877588E+00 2.511E-04 0.017 +7 -5.0688877620E+00 8.034E-05 0.016 +8 -5.0688877535E+00 2.761E-05 0.016 +9 -5.0688877562E+00 8.026E-06 0.014 +10 -5.0688877606E+00 3.039E-06 0.016 +11 -5.0688877612E+00 1.198E-06 0.014 +12 -5.0688877611E+00 4.113E-07 0.013 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -461,28 +462,28 @@ Total free energy : -4.0551102089E+01 (Ha) Band structure energy : 1.5505267262E+00 (Ha) Exchange correlation energy : -1.5003151970E+01 (Ha) Self and correction energy : -7.0153403177E+01 (Ha) --Entropy*kb*T : -9.2171254687E-04 (Ha) +-Entropy*kb*T : -9.2171254692E-04 (Ha) Fermi level : 2.6944323181E-01 (Ha) RMS force : 1.4771470416E-02 (Ha/Bohr) -Maximum force : 2.5785734954E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Maximum force : 2.5785734956E-02 (Ha/Bohr) +Time for force calculation : 0.032 (sec) Pressure : 7.4293388487E+00 (GPa) -Maximum stress : 9.1283429149E+00 (GPa) +Maximum stress : 9.1283429150E+00 (GPa) Time for stress calculation : 0.055 (sec) -Relax step time : 0.338 (sec) +Relax step time : 0.406 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0692027852E+00 7.432E-03 0.024 -2 -5.0692022270E+00 4.100E-03 0.021 -3 -5.0691966935E+00 1.265E-03 0.020 -4 -5.0691962729E+00 4.779E-04 0.021 -5 -5.0691962209E+00 2.056E-04 0.019 -6 -5.0691962176E+00 7.675E-05 0.019 -7 -5.0691962164E+00 1.927E-05 0.019 -8 -5.0691962191E+00 1.011E-05 0.019 -9 -5.0691962186E+00 2.013E-06 0.017 +1 -5.0692027852E+00 7.432E-03 0.040 +2 -5.0692022270E+00 4.100E-03 0.164 +3 -5.0691966935E+00 1.265E-03 0.047 +4 -5.0691962729E+00 4.779E-04 0.023 +5 -5.0691962209E+00 2.056E-04 0.018 +6 -5.0691962176E+00 7.675E-05 0.018 +7 -5.0691962164E+00 1.927E-05 0.017 +8 -5.0691962191E+00 1.011E-05 0.017 +9 -5.0691962186E+00 2.013E-06 0.016 10 -5.0691962144E+00 7.531E-07 0.016 Total number of SCF: 10 ==================================================================== @@ -493,29 +494,29 @@ Total free energy : -4.0553569715E+01 (Ha) Band structure energy : 1.5613005892E+00 (Ha) Exchange correlation energy : -1.5005477774E+01 (Ha) Self and correction energy : -7.0153407094E+01 (Ha) --Entropy*kb*T : -2.7809457987E-04 (Ha) +-Entropy*kb*T : -2.7809457986E-04 (Ha) Fermi level : 2.7311270514E-01 (Ha) -RMS force : 6.2040218137E-03 (Ha/Bohr) +RMS force : 6.2040218138E-03 (Ha/Bohr) Maximum force : 1.0460348206E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 7.3884933156E+00 (GPa) -Maximum stress : 9.2510942727E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.303 (sec) +Time for force calculation : 0.034 (sec) +Pressure : 7.3884933157E+00 (GPa) +Maximum stress : 9.2510942728E+00 (GPa) +Time for stress calculation : 0.075 (sec) +Relax step time : 0.530 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0692725047E+00 4.053E-03 0.024 -2 -5.0692785601E+00 2.280E-03 0.020 -3 -5.0692766763E+00 6.360E-04 0.020 -4 -5.0692765562E+00 2.974E-04 0.019 -5 -5.0692765365E+00 1.150E-04 0.019 -6 -5.0692765359E+00 2.877E-05 0.020 -7 -5.0692765338E+00 1.587E-05 0.018 -8 -5.0692765285E+00 5.407E-06 0.017 -9 -5.0692765320E+00 1.241E-06 0.017 -10 -5.0692765368E+00 6.186E-07 0.017 +2 -5.0692785601E+00 2.280E-03 0.028 +3 -5.0692766763E+00 6.360E-04 0.016 +4 -5.0692765562E+00 2.974E-04 0.016 +5 -5.0692765365E+00 1.150E-04 0.015 +6 -5.0692765359E+00 2.877E-05 0.015 +7 -5.0692765338E+00 1.587E-05 0.016 +8 -5.0692765285E+00 5.407E-06 0.015 +9 -5.0692765320E+00 1.241E-06 0.014 +10 -5.0692765368E+00 6.186E-07 0.014 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -525,28 +526,28 @@ Total free energy : -4.0554212294E+01 (Ha) Band structure energy : 1.5599618206E+00 (Ha) Exchange correlation energy : -1.5006047327E+01 (Ha) Self and correction energy : -7.0153391422E+01 (Ha) --Entropy*kb*T : -8.3045886307E-05 (Ha) +-Entropy*kb*T : -8.3045886299E-05 (Ha) Fermi level : 2.7552216338E-01 (Ha) RMS force : 3.5056641614E-03 (Ha/Bohr) -Maximum force : 7.9324746519E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Maximum force : 7.9324746522E-03 (Ha/Bohr) +Time for force calculation : 0.032 (sec) Pressure : 7.5518945162E+00 (GPa) -Maximum stress : 9.5312247515E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.300 (sec) +Maximum stress : 9.5312247516E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 1.198 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0693066413E+00 1.406E-03 0.024 -2 -5.0693103177E+00 8.675E-04 0.020 -3 -5.0693101908E+00 3.521E-04 0.019 -4 -5.0693101719E+00 1.692E-04 0.032 -5 -5.0693101672E+00 5.029E-05 0.018 -6 -5.0693101712E+00 2.048E-05 0.018 -7 -5.0693101709E+00 7.417E-06 0.019 -8 -5.0693101665E+00 2.477E-06 0.018 -9 -5.0693101673E+00 5.411E-07 0.017 +2 -5.0693103177E+00 8.675E-04 0.017 +3 -5.0693101908E+00 3.521E-04 0.016 +4 -5.0693101719E+00 1.692E-04 0.016 +5 -5.0693101672E+00 5.029E-05 0.015 +6 -5.0693101712E+00 2.048E-05 0.015 +7 -5.0693101709E+00 7.417E-06 0.014 +8 -5.0693101665E+00 2.477E-06 0.014 +9 -5.0693101673E+00 5.411E-07 0.013 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -556,29 +557,29 @@ Total free energy : -4.0554481338E+01 (Ha) Band structure energy : 1.5523091486E+00 (Ha) Exchange correlation energy : -1.5004759180E+01 (Ha) Self and correction energy : -7.0153380097E+01 (Ha) --Entropy*kb*T : -6.3481825854E-05 (Ha) +-Entropy*kb*T : -6.3481825845E-05 (Ha) Fermi level : 2.7559712062E-01 (Ha) RMS force : 3.4366794564E-03 (Ha/Bohr) Maximum force : 7.9446523769E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.032 (sec) Pressure : 7.6301843327E+00 (GPa) -Maximum stress : 9.6234438603E+00 (GPa) +Maximum stress : 9.6234438604E+00 (GPa) Time for stress calculation : 0.054 (sec) -Relax step time : 0.291 (sec) +Relax step time : 0.448 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0691779538E+00 8.289E-03 0.024 -2 -5.0693532244E+00 3.863E-03 0.021 -3 -5.0693537060E+00 1.880E-03 0.019 -4 -5.0693534629E+00 7.939E-04 0.019 -5 -5.0693534508E+00 2.467E-04 0.019 -6 -5.0693534466E+00 7.200E-05 0.018 -7 -5.0693534503E+00 2.731E-05 0.018 -8 -5.0693534456E+00 1.035E-05 0.018 -9 -5.0693534456E+00 4.153E-06 0.019 -10 -5.0693534448E+00 9.713E-07 0.016 +2 -5.0693532244E+00 3.863E-03 0.019 +3 -5.0693537060E+00 1.880E-03 0.017 +4 -5.0693534629E+00 7.939E-04 0.017 +5 -5.0693534508E+00 2.467E-04 0.018 +6 -5.0693534466E+00 7.200E-05 0.015 +7 -5.0693534503E+00 2.731E-05 0.014 +8 -5.0693534456E+00 1.035E-05 0.014 +9 -5.0693534456E+00 4.153E-06 0.014 +10 -5.0693534448E+00 9.713E-07 0.013 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -588,29 +589,29 @@ Total free energy : -4.0554827558E+01 (Ha) Band structure energy : 1.4774576821E+00 (Ha) Exchange correlation energy : -1.4989656333E+01 (Ha) Self and correction energy : -7.0153319760E+01 (Ha) --Entropy*kb*T : -4.1370027701E-04 (Ha) +-Entropy*kb*T : -4.1370027706E-04 (Ha) Fermi level : 2.7070265450E-01 (Ha) -RMS force : 1.4178579277E-02 (Ha/Bohr) -Maximum force : 2.3230601375E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 7.9687582775E+00 (GPa) -Maximum stress : 9.5943401283E+00 (GPa) +RMS force : 1.4178579276E-02 (Ha/Bohr) +Maximum force : 2.3230601377E-02 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 7.9687582773E+00 (GPa) +Maximum stress : 9.5943401281E+00 (GPa) Time for stress calculation : 0.055 (sec) -Relax step time : 0.299 (sec) +Relax step time : 3.041 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0694968947E+00 2.070E-02 0.025 -2 -5.0694972554E+00 1.154E-02 0.021 -3 -5.0694617385E+00 4.032E-03 0.020 -4 -5.0694573784E+00 1.157E-03 0.020 -5 -5.0694572261E+00 6.606E-04 0.033 -6 -5.0694571877E+00 1.517E-04 0.021 -7 -5.0694571830E+00 6.036E-05 0.020 -8 -5.0694571864E+00 2.553E-05 0.019 -9 -5.0694571866E+00 4.194E-06 0.017 -10 -5.0694571869E+00 1.738E-06 0.017 +1 -5.0694968947E+00 2.070E-02 0.024 +2 -5.0694972554E+00 1.154E-02 0.017 +3 -5.0694617385E+00 4.032E-03 0.017 +4 -5.0694573784E+00 1.157E-03 0.016 +5 -5.0694572261E+00 6.606E-04 0.017 +6 -5.0694571877E+00 1.517E-04 0.016 +7 -5.0694571830E+00 6.036E-05 0.016 +8 -5.0694571864E+00 2.553E-05 0.017 +9 -5.0694571866E+00 4.194E-06 0.014 +10 -5.0694571869E+00 1.738E-06 0.014 11 -5.0694571869E+00 9.420E-07 0.017 Total number of SCF: 11 ==================================================================== @@ -621,29 +622,29 @@ Total free energy : -4.0555657495E+01 (Ha) Band structure energy : 1.4892823988E+00 (Ha) Exchange correlation energy : -1.4988236176E+01 (Ha) Self and correction energy : -7.0153349896E+01 (Ha) --Entropy*kb*T : -2.0759276247E-04 (Ha) +-Entropy*kb*T : -2.0759276245E-04 (Ha) Fermi level : 2.7826503566E-01 (Ha) -RMS force : 1.1308501464E-02 (Ha/Bohr) -Maximum force : 1.4700848782E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 7.7851007938E+00 (GPa) +RMS force : 1.1308501463E-02 (Ha/Bohr) +Maximum force : 1.4700848781E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 7.7851007937E+00 (GPa) Maximum stress : 9.5244323956E+00 (GPa) -Time for stress calculation : 0.056 (sec) -Relax step time : 0.341 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.444 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0695927450E+00 1.814E-03 0.024 -2 -5.0696001468E+00 9.591E-04 0.020 -3 -5.0696000468E+00 3.089E-04 0.019 -4 -5.0696000359E+00 1.552E-04 0.019 -5 -5.0696000352E+00 4.276E-05 0.019 -6 -5.0696000358E+00 1.702E-05 0.018 -7 -5.0696000341E+00 6.194E-06 0.018 -8 -5.0696000365E+00 2.237E-06 0.017 -9 -5.0696000325E+00 1.001E-06 0.017 -10 -5.0696000351E+00 2.729E-07 0.016 +1 -5.0695927450E+00 1.814E-03 0.023 +2 -5.0696001468E+00 9.591E-04 0.016 +3 -5.0696000468E+00 3.089E-04 0.016 +4 -5.0696000359E+00 1.552E-04 0.017 +5 -5.0696000352E+00 4.276E-05 0.017 +6 -5.0696000358E+00 1.702E-05 0.017 +7 -5.0696000341E+00 6.194E-06 0.016 +8 -5.0696000365E+00 2.237E-06 0.016 +9 -5.0696000325E+00 1.001E-06 0.016 +10 -5.0696000351E+00 2.729E-07 0.015 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -653,27 +654,27 @@ Total free energy : -4.0556800281E+01 (Ha) Band structure energy : 1.4795578015E+00 (Ha) Exchange correlation energy : -1.4988318195E+01 (Ha) Self and correction energy : -7.0153342469E+01 (Ha) --Entropy*kb*T : -2.6379980471E-04 (Ha) +-Entropy*kb*T : -2.6379980468E-04 (Ha) Fermi level : 2.7582158789E-01 (Ha) -RMS force : 4.4962634178E-03 (Ha/Bohr) -Maximum force : 1.0195119424E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 7.8465728641E+00 (GPa) +RMS force : 4.4962634175E-03 (Ha/Bohr) +Maximum force : 1.0195119423E-02 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 7.8465728640E+00 (GPa) Maximum stress : 9.4863179169E+00 (GPa) Time for stress calculation : 0.054 (sec) -Relax step time : 0.293 (sec) +Relax step time : 0.339 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0696394469E+00 9.377E-04 0.023 -2 -5.0696426604E+00 5.678E-04 0.019 -3 -5.0696426954E+00 2.599E-04 0.019 -4 -5.0696426995E+00 1.048E-04 0.020 -5 -5.0696427016E+00 3.820E-05 0.019 -6 -5.0696427012E+00 1.078E-05 0.018 +2 -5.0696426604E+00 5.678E-04 0.018 +3 -5.0696426954E+00 2.599E-04 0.018 +4 -5.0696426995E+00 1.048E-04 0.018 +5 -5.0696427016E+00 3.820E-05 0.018 +6 -5.0696427012E+00 1.078E-05 0.017 7 -5.0696426996E+00 4.920E-06 0.017 -8 -5.0696427007E+00 1.751E-06 0.018 +8 -5.0696427007E+00 1.751E-06 0.016 9 -5.0696427005E+00 5.205E-07 0.016 Total number of SCF: 9 ==================================================================== @@ -684,30 +685,30 @@ Total free energy : -4.0557141604E+01 (Ha) Band structure energy : 1.4674998921E+00 (Ha) Exchange correlation energy : -1.4988071046E+01 (Ha) Self and correction energy : -7.0153330931E+01 (Ha) --Entropy*kb*T : -3.3618411604E-04 (Ha) +-Entropy*kb*T : -3.3618411600E-04 (Ha) Fermi level : 2.7511500970E-01 (Ha) -RMS force : 3.4425029524E-03 (Ha/Bohr) -Maximum force : 1.1550738775E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 8.0316124634E+00 (GPa) -Maximum stress : 9.6098150762E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.275 (sec) +RMS force : 3.4425029521E-03 (Ha/Bohr) +Maximum force : 1.1550738774E-02 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 8.0316124633E+00 (GPa) +Maximum stress : 9.6098150761E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.285 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0700572338E+00 1.001E-02 0.025 -2 -5.0702084430E+00 3.655E-03 0.020 -3 -5.0702092626E+00 2.235E-03 0.021 -4 -5.0702086487E+00 7.448E-04 0.020 -5 -5.0702086456E+00 2.927E-04 0.021 -6 -5.0702086350E+00 8.307E-05 0.019 -7 -5.0702086244E+00 2.302E-05 0.018 -8 -5.0702086216E+00 1.438E-05 0.019 -9 -5.0702086220E+00 3.222E-06 0.017 +1 -5.0700572338E+00 1.001E-02 0.024 +2 -5.0702084430E+00 3.655E-03 0.019 +3 -5.0702092626E+00 2.235E-03 0.019 +4 -5.0702086487E+00 7.448E-04 0.019 +5 -5.0702086456E+00 2.927E-04 0.018 +6 -5.0702086350E+00 8.307E-05 0.017 +7 -5.0702086244E+00 2.302E-05 0.017 +8 -5.0702086216E+00 1.438E-05 0.018 +9 -5.0702086220E+00 3.222E-06 0.016 10 -5.0702086303E+00 1.605E-06 0.016 -11 -5.0702086312E+00 5.664E-07 0.018 +11 -5.0702086312E+00 5.664E-07 0.016 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -717,31 +718,31 @@ Total free energy : -4.0561669049E+01 (Ha) Band structure energy : 1.3926276188E+00 (Ha) Exchange correlation energy : -1.4985624021E+01 (Ha) Self and correction energy : -7.0153272257E+01 (Ha) --Entropy*kb*T : -8.3773024583E-04 (Ha) +-Entropy*kb*T : -8.3773024571E-04 (Ha) Fermi level : 2.7571100069E-01 (Ha) -RMS force : 9.0582289792E-03 (Ha/Bohr) -Maximum force : 2.7340613948E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) -Pressure : 9.1156999631E+00 (GPa) +RMS force : 9.0582289784E-03 (Ha/Bohr) +Maximum force : 2.7340613945E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 9.1156999630E+00 (GPa) Maximum stress : 1.0473225329E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.327 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.331 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0717213173E+00 4.317E-02 0.026 -2 -5.0715420281E+00 1.219E-02 0.021 +1 -5.0717213173E+00 4.317E-02 0.025 +2 -5.0715420281E+00 1.219E-02 0.019 3 -5.0715116349E+00 5.814E-03 0.020 -4 -5.0715003871E+00 1.936E-03 0.020 -5 -5.0714998645E+00 8.268E-04 0.020 -6 -5.0714997916E+00 2.247E-04 0.019 -7 -5.0714997810E+00 7.322E-05 0.019 -8 -5.0714997752E+00 3.489E-05 0.019 -9 -5.0714997706E+00 8.277E-06 0.021 -10 -5.0714997730E+00 3.844E-06 0.018 -11 -5.0714997795E+00 1.144E-06 0.017 -12 -5.0714997889E+00 4.370E-07 0.016 +4 -5.0715003871E+00 1.936E-03 0.019 +5 -5.0714998645E+00 8.268E-04 0.019 +6 -5.0714997916E+00 2.247E-04 0.018 +7 -5.0714997810E+00 7.322E-05 0.018 +8 -5.0714997752E+00 3.489E-05 0.017 +9 -5.0714997706E+00 8.277E-06 0.017 +10 -5.0714997730E+00 3.844E-06 0.017 +11 -5.0714997795E+00 1.144E-06 0.016 +12 -5.0714997889E+00 4.370E-07 0.015 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -753,29 +754,29 @@ Exchange correlation energy : -1.4983901071E+01 (Ha) Self and correction energy : -7.0153240159E+01 (Ha) -Entropy*kb*T : -1.8914784955E-03 (Ha) Fermi level : 2.7336795681E-01 (Ha) -RMS force : 1.7503368290E-02 (Ha/Bohr) -Maximum force : 5.2629759058E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 9.8783667995E+00 (GPa) +RMS force : 1.7503368289E-02 (Ha/Bohr) +Maximum force : 5.2629759056E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 9.8783667994E+00 (GPa) Maximum stress : 1.1469736152E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.349 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.356 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0734260551E+00 2.040E-02 0.026 -2 -5.0734368090E+00 8.893E-03 0.021 +1 -5.0734260551E+00 2.040E-02 0.025 +2 -5.0734368090E+00 8.893E-03 0.020 3 -5.0734227778E+00 4.791E-03 0.021 4 -5.0734152776E+00 1.427E-03 0.020 -5 -5.0734149752E+00 6.910E-04 0.020 -6 -5.0734149163E+00 2.187E-04 0.020 -7 -5.0734149111E+00 6.920E-05 0.019 -8 -5.0734149080E+00 2.891E-05 0.019 -9 -5.0734149068E+00 1.075E-05 0.018 -10 -5.0734149144E+00 2.413E-06 0.045 +5 -5.0734149752E+00 6.910E-04 0.019 +6 -5.0734149163E+00 2.187E-04 0.018 +7 -5.0734149111E+00 6.920E-05 0.018 +8 -5.0734149080E+00 2.891E-05 0.018 +9 -5.0734149068E+00 1.075E-05 0.017 +10 -5.0734149144E+00 2.413E-06 0.016 11 -5.0734149080E+00 1.091E-06 0.018 -12 -5.0734149130E+00 3.309E-07 0.016 +12 -5.0734149130E+00 3.309E-07 0.019 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -788,27 +789,27 @@ Self and correction energy : -7.0153228383E+01 (Ha) -Entropy*kb*T : -1.7509360636E-03 (Ha) Fermi level : 2.6885818350E-01 (Ha) RMS force : 2.4867059545E-02 (Ha/Bohr) -Maximum force : 7.0173593281E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Maximum force : 7.0173593279E-02 (Ha/Bohr) +Time for force calculation : 0.067 (sec) Pressure : 1.0167079169E+01 (GPa) -Maximum stress : 1.3521276334E+01 (GPa) -Time for stress calculation : 0.074 (sec) -Relax step time : 0.391 (sec) +Maximum stress : 1.3521276333E+01 (GPa) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.394 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0757189581E+00 1.946E-02 0.038 -2 -5.0757265852E+00 8.635E-03 0.022 -3 -5.0757167564E+00 5.079E-03 0.022 -4 -5.0757123909E+00 1.156E-03 0.021 -5 -5.0757122169E+00 5.191E-04 0.022 +1 -5.0757189581E+00 1.946E-02 0.028 +2 -5.0757265852E+00 8.635E-03 0.019 +3 -5.0757167564E+00 5.079E-03 0.020 +4 -5.0757123909E+00 1.156E-03 0.019 +5 -5.0757122169E+00 5.191E-04 0.020 6 -5.0757121762E+00 1.889E-04 0.020 -7 -5.0757121798E+00 5.224E-05 0.019 -8 -5.0757121764E+00 2.389E-05 0.019 -9 -5.0757121778E+00 5.708E-06 0.021 -10 -5.0757121798E+00 2.463E-06 0.018 -11 -5.0757121773E+00 9.652E-07 0.017 +7 -5.0757121798E+00 5.224E-05 0.018 +8 -5.0757121764E+00 2.389E-05 0.018 +9 -5.0757121778E+00 5.708E-06 0.017 +10 -5.0757121798E+00 2.463E-06 0.017 +11 -5.0757121773E+00 9.652E-07 0.016 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -818,30 +819,30 @@ Total free energy : -4.0605697419E+01 (Ha) Band structure energy : 1.1525286704E+00 (Ha) Exchange correlation energy : -1.4994370557E+01 (Ha) Self and correction energy : -7.0153234165E+01 (Ha) --Entropy*kb*T : -1.1592710372E-03 (Ha) +-Entropy*kb*T : -1.1592710373E-03 (Ha) Fermi level : 2.6139467872E-01 (Ha) RMS force : 2.8071476510E-02 (Ha/Bohr) Maximum force : 7.6804532974E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Time for force calculation : 0.034 (sec) Pressure : 1.0088927470E+01 (GPa) Maximum stress : 1.4625631641E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.351 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.343 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0780298652E+00 6.776E-03 0.025 2 -5.0780662498E+00 3.886E-03 0.020 -3 -5.0780643105E+00 2.168E-03 0.020 -4 -5.0780635253E+00 6.674E-04 0.020 -5 -5.0780634775E+00 2.381E-04 0.019 -6 -5.0780634731E+00 1.142E-04 0.019 +3 -5.0780643105E+00 2.168E-03 0.018 +4 -5.0780635253E+00 6.674E-04 0.017 +5 -5.0780634775E+00 2.381E-04 0.016 +6 -5.0780634731E+00 1.142E-04 0.018 7 -5.0780634683E+00 2.966E-05 0.018 8 -5.0780634683E+00 1.616E-05 0.018 -9 -5.0780634688E+00 4.262E-06 0.018 -10 -5.0780634728E+00 1.050E-06 0.017 -11 -5.0780634670E+00 6.170E-07 0.017 +9 -5.0780634688E+00 4.262E-06 0.017 +10 -5.0780634728E+00 1.050E-06 0.016 +11 -5.0780634670E+00 6.170E-07 0.016 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -851,30 +852,30 @@ Total free energy : -4.0624507736E+01 (Ha) Band structure energy : 1.0862255668E+00 (Ha) Exchange correlation energy : -1.5004635863E+01 (Ha) Self and correction energy : -7.0153240338E+01 (Ha) --Entropy*kb*T : -4.1230573390E-04 (Ha) +-Entropy*kb*T : -4.1230573397E-04 (Ha) Fermi level : 2.5272079845E-01 (Ha) -RMS force : 2.8220855882E-02 (Ha/Bohr) -Maximum force : 7.5361414337E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +RMS force : 2.8220855883E-02 (Ha/Bohr) +Maximum force : 7.5361414339E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) Pressure : 1.0104182375E+01 (GPa) Maximum stress : 1.5025418588E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.323 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.341 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0803281359E+00 7.584E-03 0.024 -2 -5.0803525464E+00 3.466E-03 0.020 -3 -5.0803504915E+00 2.000E-03 0.021 -4 -5.0803494052E+00 4.490E-04 0.020 -5 -5.0803493942E+00 2.609E-04 0.019 -6 -5.0803493897E+00 5.279E-05 0.019 +2 -5.0803525464E+00 3.466E-03 0.019 +3 -5.0803504915E+00 2.000E-03 0.020 +4 -5.0803494052E+00 4.490E-04 0.019 +5 -5.0803493942E+00 2.609E-04 0.018 +6 -5.0803493897E+00 5.279E-05 0.018 7 -5.0803493920E+00 2.082E-05 0.018 -8 -5.0803493904E+00 1.072E-05 0.019 +8 -5.0803493904E+00 1.072E-05 0.018 9 -5.0803493932E+00 3.227E-06 0.018 -10 -5.0803493884E+00 1.170E-06 0.018 -11 -5.0803493916E+00 5.454E-07 0.018 +10 -5.0803493884E+00 1.170E-06 0.017 +11 -5.0803493916E+00 5.454E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -884,97 +885,97 @@ Total free energy : -4.0642795133E+01 (Ha) Band structure energy : 1.0279322253E+00 (Ha) Exchange correlation energy : -1.5019188938E+01 (Ha) Self and correction energy : -7.0153236076E+01 (Ha) --Entropy*kb*T : -1.2710018286E-04 (Ha) +-Entropy*kb*T : -1.2710018285E-04 (Ha) Fermi level : 2.4660495475E-01 (Ha) -RMS force : 2.5350994686E-02 (Ha/Bohr) -Maximum force : 6.4917041496E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +RMS force : 2.5350994687E-02 (Ha/Bohr) +Maximum force : 6.4917041497E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) Pressure : 1.0839979062E+01 (GPa) Maximum stress : 1.4640709658E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.329 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.336 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0821950340E+00 1.178E-02 0.025 -2 -5.0822010354E+00 4.825E-03 0.022 -3 -5.0821957893E+00 2.606E-03 0.021 -4 -5.0821934432E+00 4.547E-04 0.020 +1 -5.0821950340E+00 1.178E-02 0.024 +2 -5.0822010354E+00 4.825E-03 0.019 +3 -5.0821957893E+00 2.606E-03 0.019 +4 -5.0821934432E+00 4.547E-04 0.019 5 -5.0821934123E+00 2.414E-04 0.019 -6 -5.0821934015E+00 5.619E-05 0.019 +6 -5.0821934015E+00 5.619E-05 0.018 7 -5.0821934003E+00 2.588E-05 0.018 -8 -5.0821934016E+00 7.983E-06 0.018 -9 -5.0821934022E+00 2.340E-06 0.018 -10 -5.0821933970E+00 1.070E-06 0.017 -11 -5.0821934011E+00 3.485E-07 0.016 +8 -5.0821934016E+00 7.983E-06 0.017 +9 -5.0821934022E+00 2.340E-06 0.016 +10 -5.0821933970E+00 1.070E-06 0.016 +11 -5.0821934011E+00 3.485E-07 0.015 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0821934011E+00 (Ha/atom) Total free energy : -4.0657547209E+01 (Ha) -Band structure energy : 9.6877081491E-01 (Ha) +Band structure energy : 9.6877081492E-01 (Ha) Exchange correlation energy : -1.5036643104E+01 (Ha) Self and correction energy : -7.0153220663E+01 (Ha) --Entropy*kb*T : -2.2572320792E-04 (Ha) +-Entropy*kb*T : -2.2572320791E-04 (Ha) Fermi level : 2.4851641900E-01 (Ha) -RMS force : 1.8050292861E-02 (Ha/Bohr) -Maximum force : 4.1676558910E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) -Pressure : 1.2473549918E+01 (GPa) +RMS force : 1.8050292862E-02 (Ha/Bohr) +Maximum force : 4.1676558914E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 1.2473549917E+01 (GPa) Maximum stress : 1.7427619206E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.327 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.342 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0833949127E+00 9.414E-03 0.027 -2 -5.0834206364E+00 6.131E-03 0.021 -3 -5.0834012021E+00 2.461E-03 0.021 -4 -5.0833988475E+00 9.644E-04 0.051 -5 -5.0833986224E+00 3.484E-04 0.022 -6 -5.0833986061E+00 1.581E-04 0.019 -7 -5.0833986037E+00 3.742E-05 0.019 -8 -5.0833986027E+00 1.925E-05 0.019 -9 -5.0833986038E+00 6.082E-06 0.018 +1 -5.0833949127E+00 9.414E-03 0.025 +2 -5.0834206364E+00 6.131E-03 0.020 +3 -5.0834012021E+00 2.461E-03 0.019 +4 -5.0833988475E+00 9.644E-04 0.020 +5 -5.0833986224E+00 3.484E-04 0.019 +6 -5.0833986061E+00 1.581E-04 0.018 +7 -5.0833986036E+00 3.742E-05 0.018 +8 -5.0833986027E+00 1.925E-05 0.018 +9 -5.0833986038E+00 6.082E-06 0.017 10 -5.0833986003E+00 1.947E-06 0.017 -11 -5.0833986022E+00 9.278E-07 0.017 +11 -5.0833986022E+00 9.278E-07 0.016 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0833986022E+00 (Ha/atom) Total free energy : -4.0667188818E+01 (Ha) -Band structure energy : 8.9978666174E-01 (Ha) +Band structure energy : 8.9978666175E-01 (Ha) Exchange correlation energy : -1.5049265055E+01 (Ha) Self and correction energy : -7.0153203953E+01 (Ha) --Entropy*kb*T : -9.7921441043E-05 (Ha) +-Entropy*kb*T : -9.7921441056E-05 (Ha) Fermi level : 2.5279993449E-01 (Ha) RMS force : 1.8087100951E-02 (Ha/Bohr) -Maximum force : 3.7472169445E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 1.4444268835E+01 (GPa) +Maximum force : 3.7472169444E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 1.4444268834E+01 (GPa) Maximum stress : 2.2521406656E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.363 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.336 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0851176285E+00 2.131E-02 0.027 -2 -5.0851070458E+00 1.094E-02 0.021 +1 -5.0851176285E+00 2.131E-02 0.024 +2 -5.0851070458E+00 1.094E-02 0.020 3 -5.0850759297E+00 5.460E-03 0.021 -4 -5.0850654776E+00 1.024E-03 0.020 -5 -5.0850652840E+00 6.818E-04 0.021 -6 -5.0850651970E+00 1.568E-04 0.019 -7 -5.0850651958E+00 6.818E-05 0.019 -8 -5.0850651948E+00 2.481E-05 0.019 -9 -5.0850651940E+00 6.485E-06 0.018 +4 -5.0850654776E+00 1.024E-03 0.019 +5 -5.0850652840E+00 6.818E-04 0.019 +6 -5.0850651970E+00 1.568E-04 0.018 +7 -5.0850651958E+00 6.818E-05 0.018 +8 -5.0850651948E+00 2.481E-05 0.018 +9 -5.0850651940E+00 6.485E-06 0.017 10 -5.0850651925E+00 3.230E-06 0.017 -11 -5.0850651885E+00 1.390E-06 0.018 -12 -5.0850651921E+00 5.900E-07 0.017 +11 -5.0850651885E+00 1.390E-06 0.017 +12 -5.0850651921E+00 5.900E-07 0.016 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -984,93 +985,93 @@ Total free energy : -4.0680521537E+01 (Ha) Band structure energy : 8.6187696714E-01 (Ha) Exchange correlation energy : -1.5042604587E+01 (Ha) Self and correction energy : -7.0153196450E+01 (Ha) --Entropy*kb*T : -7.9352583249E-07 (Ha) +-Entropy*kb*T : -7.9352583281E-07 (Ha) Fermi level : 2.5588777784E-01 (Ha) -RMS force : 2.3398804181E-02 (Ha/Bohr) +RMS force : 2.3398804180E-02 (Ha/Bohr) Maximum force : 5.3869090361E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.034 (sec) Pressure : 1.4722166491E+01 (GPa) Maximum stress : 2.6833098264E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.350 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.357 (sec) =================================================================== Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0873098191E+00 1.419E-02 0.025 -2 -5.0873641623E+00 9.056E-03 0.021 -3 -5.0873511797E+00 3.212E-03 0.021 -4 -5.0873498834E+00 9.124E-04 0.020 -5 -5.0873497853E+00 3.823E-04 0.020 -6 -5.0873497525E+00 9.717E-05 0.020 -7 -5.0873497540E+00 3.546E-05 0.019 -8 -5.0873497534E+00 1.886E-05 0.019 -9 -5.0873497532E+00 4.057E-06 0.018 -10 -5.0873497518E+00 1.354E-06 0.017 -11 -5.0873497546E+00 7.077E-07 0.018 +1 -5.0873098191E+00 1.419E-02 0.024 +2 -5.0873641623E+00 9.056E-03 0.020 +3 -5.0873511797E+00 3.212E-03 0.022 +4 -5.0873498834E+00 9.124E-04 0.019 +5 -5.0873497853E+00 3.823E-04 0.019 +6 -5.0873497525E+00 9.717E-05 0.018 +7 -5.0873497540E+00 3.546E-05 0.018 +8 -5.0873497534E+00 1.886E-05 0.018 +9 -5.0873497532E+00 4.057E-06 0.017 +10 -5.0873497518E+00 1.354E-06 0.016 +11 -5.0873497546E+00 7.077E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0873497546E+00 (Ha/atom) Total free energy : -4.0698798037E+01 (Ha) -Band structure energy : 8.2231447358E-01 (Ha) +Band structure energy : 8.2231447359E-01 (Ha) Exchange correlation energy : -1.5036594235E+01 (Ha) Self and correction energy : -7.0153185817E+01 (Ha) --Entropy*kb*T : -1.3757828329E-10 (Ha) -Fermi level : 2.5945170231E-01 (Ha) -RMS force : 2.7021603819E-02 (Ha/Bohr) +-Entropy*kb*T : -1.3757827007E-10 (Ha) +Fermi level : 2.5945168934E-01 (Ha) +RMS force : 2.7021603818E-02 (Ha/Bohr) Maximum force : 6.5505429836E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.033 (sec) Pressure : 1.4623668947E+01 (GPa) Maximum stress : 2.9708015956E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.330 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.336 (sec) =================================================================== Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0898839030E+00 8.501E-03 0.024 -2 -5.0899590460E+00 5.732E-03 0.021 -3 -5.0899572479E+00 1.972E-03 0.020 -4 -5.0899570743E+00 5.348E-04 0.020 +2 -5.0899590460E+00 5.732E-03 0.020 +3 -5.0899572479E+00 1.972E-03 0.019 +4 -5.0899570743E+00 5.348E-04 0.019 5 -5.0899570301E+00 1.730E-04 0.019 -6 -5.0899570219E+00 4.138E-05 0.019 -7 -5.0899570225E+00 2.754E-05 0.019 -8 -5.0899570232E+00 7.107E-06 0.019 -9 -5.0899570202E+00 1.991E-06 0.017 -10 -5.0899570215E+00 1.181E-06 0.020 -11 -5.0899570222E+00 3.292E-07 0.016 +6 -5.0899570219E+00 4.138E-05 0.018 +7 -5.0899570225E+00 2.754E-05 0.018 +8 -5.0899570232E+00 7.107E-06 0.017 +9 -5.0899570202E+00 1.991E-06 0.018 +10 -5.0899570215E+00 1.181E-06 0.017 +11 -5.0899570222E+00 3.292E-07 0.015 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0899570222E+00 (Ha/atom) Total free energy : -4.0719656178E+01 (Ha) -Band structure energy : 7.8599922388E-01 (Ha) +Band structure energy : 7.8599922389E-01 (Ha) Exchange correlation energy : -1.5032763669E+01 (Ha) Self and correction energy : -7.0153176591E+01 (Ha) --Entropy*kb*T : -1.0369186567E-12 (Ha) -Fermi level : 2.6655098255E-01 (Ha) +-Entropy*kb*T : -1.0403495853E-12 (Ha) +Fermi level : 2.6655356438E-01 (Ha) RMS force : 2.8633545185E-02 (Ha/Bohr) Maximum force : 7.2207139241E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.033 (sec) Pressure : 1.4324893534E+01 (GPa) Maximum stress : 3.1837432682E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.326 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.330 (sec) =================================================================== Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0926112084E+00 6.279E-03 0.025 -2 -5.0926858238E+00 4.272E-03 0.020 +1 -5.0926112084E+00 6.279E-03 0.024 +2 -5.0926858238E+00 4.272E-03 0.021 3 -5.0926853997E+00 1.544E-03 0.019 -4 -5.0926853994E+00 4.479E-04 0.020 -5 -5.0926853751E+00 1.191E-04 0.019 -6 -5.0926853677E+00 4.942E-05 0.019 +4 -5.0926853994E+00 4.479E-04 0.019 +5 -5.0926853751E+00 1.191E-04 0.018 +6 -5.0926853677E+00 4.942E-05 0.018 7 -5.0926853665E+00 1.378E-05 0.018 -8 -5.0926853645E+00 4.213E-06 0.018 +8 -5.0926853645E+00 4.213E-06 0.017 9 -5.0926853618E+00 1.903E-06 0.017 10 -5.0926853748E+00 6.175E-07 0.017 Total number of SCF: 10 @@ -1082,29 +1083,29 @@ Total free energy : -4.0741482998E+01 (Ha) Band structure energy : 7.5055333985E-01 (Ha) Exchange correlation energy : -1.5032397410E+01 (Ha) Self and correction energy : -7.0153180564E+01 (Ha) --Entropy*kb*T : -1.0399584670E-12 (Ha) -Fermi level : 2.7112501358E-01 (Ha) +-Entropy*kb*T : -1.0390724756E-12 (Ha) +Fermi level : 2.7112434741E-01 (Ha) RMS force : 2.8549881830E-02 (Ha/Bohr) Maximum force : 7.3367947607E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.4053641946E+01 (GPa) Maximum stress : 3.3459274025E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.306 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.315 (sec) =================================================================== Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0952644087E+00 5.533E-03 0.024 -2 -5.0953388694E+00 3.879E-03 0.020 -3 -5.0953388182E+00 1.538E-03 0.021 +2 -5.0953388694E+00 3.879E-03 0.019 +3 -5.0953388182E+00 1.538E-03 0.019 4 -5.0953387780E+00 3.076E-04 0.019 -5 -5.0953387598E+00 8.669E-05 0.019 -6 -5.0953387568E+00 5.120E-05 0.019 +5 -5.0953387598E+00 8.669E-05 0.018 +6 -5.0953387568E+00 5.120E-05 0.018 7 -5.0953387523E+00 1.217E-05 0.018 -8 -5.0953387573E+00 5.830E-06 0.018 -9 -5.0953387513E+00 1.876E-06 0.017 -10 -5.0953387550E+00 6.030E-07 0.016 +8 -5.0953387573E+00 5.830E-06 0.017 +9 -5.0953387513E+00 1.876E-06 0.016 +10 -5.0953387550E+00 6.030E-07 0.015 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -1114,29 +1115,29 @@ Total free energy : -4.0762710040E+01 (Ha) Band structure energy : 7.1135052404E-01 (Ha) Exchange correlation energy : -1.5037274484E+01 (Ha) Self and correction energy : -7.0153190558E+01 (Ha) --Entropy*kb*T : -1.0372852526E-12 (Ha) -Fermi level : 2.7124338346E-01 (Ha) +-Entropy*kb*T : -1.0395821696E-12 (Ha) +Fermi level : 2.7124511225E-01 (Ha) RMS force : 2.5781650981E-02 (Ha/Bohr) Maximum force : 6.5889865060E-02 (Ha/Bohr) Time for force calculation : 0.038 (sec) Pressure : 1.4094856507E+01 (GPa) Maximum stress : 3.4651255864E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.311 (sec) +Time for stress calculation : 0.062 (sec) +Relax step time : 0.325 (sec) =================================================================== Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0973996067E+00 5.760E-03 0.052 -2 -5.0974722968E+00 4.120E-03 0.021 -3 -5.0974717019E+00 1.403E-03 0.020 +1 -5.0973996067E+00 5.760E-03 0.024 +2 -5.0974722968E+00 4.120E-03 0.023 +3 -5.0974717019E+00 1.403E-03 0.025 4 -5.0974715956E+00 2.204E-04 0.019 -5 -5.0974715785E+00 8.721E-05 0.019 +5 -5.0974715785E+00 8.721E-05 0.018 6 -5.0974715786E+00 3.671E-05 0.018 -7 -5.0974715812E+00 9.784E-06 0.018 -8 -5.0974715810E+00 2.700E-06 0.018 -9 -5.0974715811E+00 1.203E-06 0.017 -10 -5.0974715888E+00 4.264E-07 0.017 +7 -5.0974715812E+00 9.784E-06 0.017 +8 -5.0974715810E+00 2.700E-06 0.017 +9 -5.0974715811E+00 1.203E-06 0.016 +10 -5.0974715888E+00 4.264E-07 0.016 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -1146,29 +1147,29 @@ Total free energy : -4.0779772710E+01 (Ha) Band structure energy : 6.6334075565E-01 (Ha) Exchange correlation energy : -1.5049075490E+01 (Ha) Self and correction energy : -7.0153210783E+01 (Ha) --Entropy*kb*T : -1.0375063361E-12 (Ha) -Fermi level : 2.6981245734E-01 (Ha) +-Entropy*kb*T : -1.0394327514E-12 (Ha) +Fermi level : 2.6981390722E-01 (Ha) RMS force : 1.8902564991E-02 (Ha/Bohr) -Maximum force : 4.4225588350E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Maximum force : 4.4225588353E-02 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 1.4863743067E+01 (GPa) Maximum stress : 3.5431376314E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.336 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.326 (sec) =================================================================== Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0984794024E+00 1.054E-02 0.024 -2 -5.0985451979E+00 7.326E-03 0.024 +2 -5.0985451979E+00 7.326E-03 0.020 3 -5.0985444983E+00 1.402E-03 0.020 -4 -5.0985444511E+00 4.541E-04 0.021 -5 -5.0985443952E+00 1.372E-04 0.020 -6 -5.0985443966E+00 3.120E-05 0.019 -7 -5.0985443985E+00 1.979E-05 0.019 -8 -5.0985444008E+00 4.468E-06 0.018 -9 -5.0985443969E+00 1.864E-06 0.017 -10 -5.0985443987E+00 8.517E-07 0.018 +4 -5.0985444511E+00 4.541E-04 0.019 +5 -5.0985443952E+00 1.372E-04 0.019 +6 -5.0985443966E+00 3.120E-05 0.018 +7 -5.0985443985E+00 1.979E-05 0.017 +8 -5.0985444008E+00 4.468E-06 0.017 +9 -5.0985443969E+00 1.864E-06 0.016 +10 -5.0985443987E+00 8.517E-07 0.016 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -1178,30 +1179,30 @@ Total free energy : -4.0788355189E+01 (Ha) Band structure energy : 6.0647643553E-01 (Ha) Exchange correlation energy : -1.5068005712E+01 (Ha) Self and correction energy : -7.0153233617E+01 (Ha) --Entropy*kb*T : -1.0402908705E-12 (Ha) -Fermi level : 2.6802337717E-01 (Ha) -RMS force : 8.6639067223E-03 (Ha/Bohr) -Maximum force : 1.5533556739E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +-Entropy*kb*T : -1.0416307524E-12 (Ha) +Fermi level : 2.6802438325E-01 (Ha) +RMS force : 8.6639067218E-03 (Ha/Bohr) +Maximum force : 1.5533556734E-02 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 1.6734922293E+01 (GPa) Maximum stress : 3.5516275734E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.314 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.325 (sec) =================================================================== Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0987235441E+00 1.529E-02 0.025 -2 -5.0987097060E+00 1.058E-02 0.021 +1 -5.0987235441E+00 1.529E-02 0.024 +2 -5.0987097060E+00 1.058E-02 0.020 3 -5.0986966657E+00 1.324E-03 0.020 -4 -5.0986962847E+00 3.436E-04 0.020 -5 -5.0986962687E+00 1.889E-04 0.020 -6 -5.0986962687E+00 4.290E-05 0.019 -7 -5.0986962665E+00 2.209E-05 0.019 -8 -5.0986962686E+00 6.852E-06 0.019 -9 -5.0986962649E+00 1.912E-06 0.018 -10 -5.0986962686E+00 1.083E-06 0.017 -11 -5.0986962682E+00 3.029E-07 0.017 +4 -5.0986962847E+00 3.436E-04 0.018 +5 -5.0986962687E+00 1.889E-04 0.019 +6 -5.0986962687E+00 4.290E-05 0.018 +7 -5.0986962665E+00 2.209E-05 0.018 +8 -5.0986962686E+00 6.852E-06 0.017 +9 -5.0986962649E+00 1.912E-06 0.016 +10 -5.0986962686E+00 1.083E-06 0.016 +11 -5.0986962682E+00 3.029E-07 0.015 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -1211,60 +1212,60 @@ Total free energy : -4.0789570146E+01 (Ha) Band structure energy : 6.1367702760E-01 (Ha) Exchange correlation energy : -1.5064756207E+01 (Ha) Self and correction energy : -7.0153232955E+01 (Ha) --Entropy*kb*T : -1.0375995991E-12 (Ha) -Fermi level : 2.6793335594E-01 (Ha) -RMS force : 6.9542417025E-03 (Ha/Bohr) -Maximum force : 9.6935284870E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +-Entropy*kb*T : -1.0388221322E-12 (Ha) +Fermi level : 2.6793427628E-01 (Ha) +RMS force : 6.9542417032E-03 (Ha/Bohr) +Maximum force : 9.6935284863E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) Pressure : 1.6496218250E+01 (GPa) Maximum stress : 3.4623876602E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.330 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.334 (sec) =================================================================== Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0989313606E+00 6.418E-03 0.024 -2 -5.0989771599E+00 4.107E-03 0.021 -3 -5.0989714720E+00 1.001E-03 0.020 -4 -5.0989712851E+00 4.674E-04 0.020 +2 -5.0989771599E+00 4.107E-03 0.020 +3 -5.0989714720E+00 1.001E-03 0.019 +4 -5.0989712851E+00 4.674E-04 0.019 5 -5.0989712491E+00 1.664E-04 0.019 -6 -5.0989712468E+00 4.123E-05 0.019 -7 -5.0989712482E+00 2.189E-05 0.019 -8 -5.0989712509E+00 4.583E-06 0.019 -9 -5.0989712488E+00 2.593E-06 0.018 -10 -5.0989712488E+00 6.405E-07 0.017 +6 -5.0989712468E+00 4.123E-05 0.018 +7 -5.0989712482E+00 2.189E-05 0.017 +8 -5.0989712509E+00 4.583E-06 0.017 +9 -5.0989712488E+00 2.593E-06 0.017 +10 -5.0989712488E+00 6.405E-07 0.016 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989712488E+00 (Ha/atom) Total free energy : -4.0791769990E+01 (Ha) -Band structure energy : 6.2870964604E-01 (Ha) +Band structure energy : 6.2870964605E-01 (Ha) Exchange correlation energy : -1.5056930982E+01 (Ha) Self and correction energy : -7.0153233520E+01 (Ha) --Entropy*kb*T : -1.0395196711E-12 (Ha) -Fermi level : 2.6521941821E-01 (Ha) -RMS force : 2.4191747153E-03 (Ha/Bohr) -Maximum force : 4.9416702188E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +-Entropy*kb*T : -1.0380610583E-12 (Ha) +Fermi level : 2.6521832074E-01 (Ha) +RMS force : 2.4191747192E-03 (Ha/Bohr) +Maximum force : 4.9416702194E-03 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 1.6125783504E+01 (GPa) -Maximum stress : 3.2548868133E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.312 (sec) +Maximum stress : 3.2548868132E+01 (GPa) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.318 (sec) =================================================================== Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0989789837E+00 3.880E-03 0.024 -2 -5.0989763674E+00 2.473E-03 0.021 -3 -5.0989740238E+00 4.588E-04 0.020 -4 -5.0989739972E+00 2.338E-04 0.020 -5 -5.0989739936E+00 7.588E-05 0.019 -6 -5.0989739945E+00 1.977E-05 0.019 +2 -5.0989763674E+00 2.473E-03 0.020 +3 -5.0989740238E+00 4.588E-04 0.019 +4 -5.0989739972E+00 2.338E-04 0.019 +5 -5.0989739936E+00 7.588E-05 0.018 +6 -5.0989739945E+00 1.977E-05 0.017 7 -5.0989739928E+00 1.099E-05 0.018 -8 -5.0989739928E+00 3.205E-06 0.019 -9 -5.0989739940E+00 1.003E-06 0.017 +8 -5.0989739928E+00 3.205E-06 0.017 +9 -5.0989739940E+00 1.003E-06 0.016 10 -5.0989739941E+00 5.073E-07 0.016 Total number of SCF: 10 ==================================================================== @@ -1275,85 +1276,85 @@ Total free energy : -4.0791791953E+01 (Ha) Band structure energy : 6.4496587369E-01 (Ha) Exchange correlation energy : -1.5050143151E+01 (Ha) Self and correction energy : -7.0153251100E+01 (Ha) --Entropy*kb*T : -1.0408021502E-12 (Ha) -Fermi level : 2.6303903789E-01 (Ha) -RMS force : 2.5273243255E-03 (Ha/Bohr) -Maximum force : 4.6317221180E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +-Entropy*kb*T : -1.0398355408E-12 (Ha) +Fermi level : 2.6303831165E-01 (Ha) +RMS force : 2.5273243303E-03 (Ha/Bohr) +Maximum force : 4.6317221301E-03 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 1.5398901045E+01 (GPa) Maximum stress : 3.1447446949E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.310 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.318 (sec) =================================================================== Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0989717277E+00 1.159E-03 0.024 -2 -5.0989717599E+00 7.169E-04 0.021 -3 -5.0989715383E+00 1.487E-04 0.019 -4 -5.0989715381E+00 7.110E-05 0.019 -5 -5.0989715364E+00 2.812E-05 0.019 -6 -5.0989715348E+00 5.693E-06 0.018 -7 -5.0989715321E+00 3.628E-06 0.020 -8 -5.0989715346E+00 7.563E-07 0.017 +2 -5.0989717599E+00 7.169E-04 0.019 +3 -5.0989715383E+00 1.487E-04 0.018 +4 -5.0989715381E+00 7.110E-05 0.018 +5 -5.0989715364E+00 2.812E-05 0.018 +6 -5.0989715348E+00 5.693E-06 0.017 +7 -5.0989715321E+00 3.628E-06 0.018 +8 -5.0989715346E+00 7.563E-07 0.016 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989715346E+00 (Ha/atom) Total free energy : -4.0791772277E+01 (Ha) -Band structure energy : 6.4141801585E-01 (Ha) +Band structure energy : 6.4141801584E-01 (Ha) Exchange correlation energy : -1.5051438350E+01 (Ha) Self and correction energy : -7.0153246294E+01 (Ha) --Entropy*kb*T : -1.0402615315E-12 (Ha) -Fermi level : 2.6347218452E-01 (Ha) -RMS force : 6.9619249748E-04 (Ha/Bohr) -Maximum force : 1.2014930215E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.5512220016E+01 (GPa) -Maximum stress : 3.1609318638E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.272 (sec) +-Entropy*kb*T : -1.0380866349E-12 (Ha) +Fermi level : 2.6347054871E-01 (Ha) +RMS force : 6.9619249960E-04 (Ha/Bohr) +Maximum force : 1.2014930251E-03 (Ha/Bohr) +Time for force calculation : 0.035 (sec) +Pressure : 1.5512220017E+01 (GPa) +Maximum stress : 3.1609318639E+01 (GPa) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.279 (sec) =================================================================== Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0989718183E+00 3.475E-04 0.023 -2 -5.0989718318E+00 2.185E-04 0.019 +2 -5.0989718318E+00 2.185E-04 0.018 3 -5.0989718188E+00 5.526E-05 0.018 -4 -5.0989718230E+00 2.348E-05 0.019 -5 -5.0989718268E+00 8.918E-06 0.018 +4 -5.0989718230E+00 2.348E-05 0.017 +5 -5.0989718268E+00 8.918E-06 0.017 6 -5.0989718241E+00 1.670E-06 0.017 -7 -5.0989718245E+00 9.528E-07 0.017 +7 -5.0989718245E+00 9.528E-07 0.016 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989718245E+00 (Ha/atom) Total free energy : -4.0791774596E+01 (Ha) -Band structure energy : 6.4071915803E-01 (Ha) +Band structure energy : 6.4071915802E-01 (Ha) Exchange correlation energy : -1.5051628363E+01 (Ha) Self and correction energy : -7.0153245996E+01 (Ha) --Entropy*kb*T : -1.0399847555E-12 (Ha) -Fermi level : 2.6359571118E-01 (Ha) -RMS force : 5.2352930177E-04 (Ha/Bohr) -Maximum force : 7.9577379609E-04 (Ha/Bohr) -Time for force calculation : 0.038 (sec) -Pressure : 1.5507424800E+01 (GPa) +-Entropy*kb*T : -1.0404944319E-12 (Ha) +Fermi level : 2.6359609414E-01 (Ha) +RMS force : 5.2352930208E-04 (Ha/Bohr) +Maximum force : 7.9577379917E-04 (Ha/Bohr) +Time for force calculation : 0.035 (sec) +Pressure : 1.5507424801E+01 (GPa) Maximum stress : 3.1606471560E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.249 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.255 (sec) =================================================================== Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0989736875E+00 3.184E-04 0.023 2 -5.0989737888E+00 2.039E-04 0.018 -3 -5.0989737860E+00 5.994E-05 0.019 -4 -5.0989737866E+00 2.110E-05 0.019 -5 -5.0989737880E+00 7.727E-06 0.018 +3 -5.0989737860E+00 5.994E-05 0.018 +4 -5.0989737866E+00 2.110E-05 0.018 +5 -5.0989737880E+00 7.727E-06 0.014 6 -5.0989737853E+00 1.752E-06 0.017 -7 -5.0989737910E+00 9.307E-07 0.017 +7 -5.0989737910E+00 9.307E-07 0.015 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -1363,19 +1364,19 @@ Total free energy : -4.0791790328E+01 (Ha) Band structure energy : 6.3997766589E-01 (Ha) Exchange correlation energy : -1.5051686527E+01 (Ha) Self and correction energy : -7.0153245994E+01 (Ha) --Entropy*kb*T : -1.0375791238E-12 (Ha) -Fermi level : 2.6381799192E-01 (Ha) -RMS force : 2.7770490929E-04 (Ha/Bohr) -Maximum force : 4.5573670196E-04 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +-Entropy*kb*T : -1.0399218804E-12 (Ha) +Fermi level : 2.6381975469E-01 (Ha) +RMS force : 2.7770491133E-04 (Ha/Bohr) +Maximum force : 4.5573670222E-04 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 1.5479196892E+01 (GPa) Maximum stress : 3.1548278319E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.246 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.289 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.796 sec +Total walltime : 26.508 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout b/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout index 359375b0..7f7da061 100644 --- a/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout +++ b/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:55 2023 * +* Start time: Mon Jun 24 19:44:27 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -108,24 +108,25 @@ Pseudocharge radii of atom type 2 : 8.28 8.28 8.28 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 21.38 MB Estimated memory per processor : 456.02 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1195494484E+00 2.944E-01 0.072 -2 -5.0858406069E+00 1.708E-01 0.013 +1 -5.1195494484E+00 2.944E-01 0.060 +2 -5.0858406069E+00 1.708E-01 0.012 3 -5.0727132725E+00 6.703E-02 0.012 -4 -5.0719998891E+00 1.494E-02 0.012 -5 -5.0719814280E+00 5.788E-03 0.012 -6 -5.0719872607E+00 2.589E-03 0.012 -7 -5.0719892897E+00 1.603E-03 0.011 +4 -5.0719998891E+00 1.494E-02 0.011 +5 -5.0719814280E+00 5.788E-03 0.011 +6 -5.0719872607E+00 2.589E-03 0.011 +7 -5.0719892897E+00 1.603E-03 0.010 8 -5.0719884468E+00 1.909E-04 0.010 -9 -5.0719884540E+00 1.511E-04 0.011 +9 -5.0719884540E+00 1.511E-04 0.009 10 -5.0719884482E+00 3.344E-05 0.010 -11 -5.0719884469E+00 9.207E-06 0.010 -12 -5.0719884590E+00 4.105E-06 0.010 -13 -5.0719884509E+00 1.431E-06 0.010 -14 -5.0719884439E+00 8.563E-07 0.010 +11 -5.0719884469E+00 9.207E-06 0.009 +12 -5.0719884590E+00 4.105E-06 0.009 +13 -5.0719884509E+00 1.431E-06 0.009 +14 -5.0719884439E+00 8.563E-07 0.009 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -139,22 +140,22 @@ Self and correction energy : -7.0153403051E+01 (Ha) Fermi level : 2.7589486688E-01 (Ha) RMS force : 7.4282026809E-03 (Ha/Bohr) Maximum force : 1.9146874549E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 6.2511187122E+00 (GPa) Maximum stress : 6.2624924658E+00 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.338 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.335 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0720144381E+00 1.974E-03 0.013 -2 -5.0720127405E+00 9.947E-04 0.011 -3 -5.0720120220E+00 4.690E-04 0.012 +2 -5.0720127405E+00 9.947E-04 0.010 +3 -5.0720120220E+00 4.690E-04 0.011 4 -5.0720118283E+00 1.556E-04 0.010 -5 -5.0720118310E+00 6.975E-05 0.011 -6 -5.0720118266E+00 3.202E-05 0.010 -7 -5.0720118282E+00 9.704E-06 0.010 +5 -5.0720118310E+00 6.975E-05 0.010 +6 -5.0720118266E+00 3.202E-05 0.011 +7 -5.0720118282E+00 9.704E-06 0.009 8 -5.0720118279E+00 3.631E-06 0.010 9 -5.0720118261E+00 1.189E-06 0.010 10 -5.0720118263E+00 2.301E-07 0.009 @@ -171,26 +172,26 @@ Self and correction energy : -7.0153403589E+01 (Ha) Fermi level : 2.7606250986E-01 (Ha) RMS force : 6.9907330820E-03 (Ha/Bohr) Maximum force : 1.8214099524E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.034 (sec) Pressure : 6.2426280291E+00 (GPa) Maximum stress : 6.2595086665E+00 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.214 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.226 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0722642554E+00 1.638E-02 0.013 -2 -5.0721518179E+00 7.914E-03 0.012 +2 -5.0721518179E+00 7.914E-03 0.011 3 -5.0721057092E+00 3.337E-03 0.011 -4 -5.0720942183E+00 1.240E-03 0.222 -5 -5.0720937389E+00 6.031E-04 0.022 -6 -5.0720934780E+00 2.367E-04 0.013 -7 -5.0720934571E+00 8.753E-05 0.010 +4 -5.0720942183E+00 1.240E-03 0.010 +5 -5.0720937389E+00 6.031E-04 0.010 +6 -5.0720934780E+00 2.367E-04 0.010 +7 -5.0720934571E+00 8.753E-05 0.009 8 -5.0720934694E+00 4.741E-05 0.010 -9 -5.0720934633E+00 7.927E-06 0.010 -10 -5.0720934638E+00 2.304E-06 0.010 -11 -5.0720934626E+00 8.408E-07 0.010 +9 -5.0720934633E+00 7.927E-06 0.009 +10 -5.0720934638E+00 2.304E-06 0.009 +11 -5.0720934626E+00 8.408E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -204,26 +205,26 @@ Self and correction energy : -7.0153400410E+01 (Ha) Fermi level : 2.7730003852E-01 (Ha) RMS force : 4.1476001862E-03 (Ha/Bohr) Maximum force : 1.0711326457E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.032 (sec) Pressure : 6.2151872975E+00 (GPa) Maximum stress : 6.2583897450E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.448 (sec) +Time for stress calculation : 0.053 (sec) +Relax step time : 0.228 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0725713112E+00 5.803E-02 0.013 -2 -5.0722372864E+00 3.481E-02 0.012 -3 -5.0720967529E+00 7.949E-03 0.012 -4 -5.0720869065E+00 1.720E-03 0.011 +2 -5.0722372864E+00 3.481E-02 0.011 +3 -5.0720967529E+00 7.949E-03 0.011 +4 -5.0720869065E+00 1.720E-03 0.010 5 -5.0720865281E+00 9.177E-04 0.011 -6 -5.0720863869E+00 2.387E-04 0.011 +6 -5.0720863869E+00 2.387E-04 0.010 7 -5.0720863905E+00 7.500E-05 0.010 8 -5.0720863836E+00 3.754E-05 0.010 9 -5.0720863837E+00 1.413E-05 0.010 -10 -5.0720863870E+00 2.980E-06 0.010 -11 -5.0720863867E+00 1.455E-06 0.010 +10 -5.0720863870E+00 2.980E-06 0.009 +11 -5.0720863867E+00 1.455E-06 0.009 12 -5.0720863824E+00 5.420E-07 0.009 Total number of SCF: 12 ==================================================================== @@ -238,22 +239,22 @@ Self and correction energy : -7.0153362415E+01 (Ha) Fermi level : 2.7752104072E-01 (Ha) RMS force : 2.8027410233E-03 (Ha/Bohr) Maximum force : 3.8136884632E-03 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Time for force calculation : 0.034 (sec) Pressure : 6.1835848703E+00 (GPa) Maximum stress : 6.1889268380E+00 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.239 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.246 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0720245646E+00 1.523E-03 0.012 -2 -5.0720257957E+00 9.117E-04 0.011 -3 -5.0720255612E+00 3.649E-04 0.011 +2 -5.0720257957E+00 9.117E-04 0.010 +3 -5.0720255612E+00 3.649E-04 0.010 4 -5.0720255278E+00 1.571E-04 0.010 -5 -5.0720255287E+00 6.190E-05 0.010 +5 -5.0720255287E+00 6.190E-05 0.009 6 -5.0720255195E+00 2.172E-05 0.010 -7 -5.0720255215E+00 9.644E-06 0.010 +7 -5.0720255215E+00 9.644E-06 0.009 8 -5.0720255257E+00 3.358E-06 0.009 9 -5.0720255235E+00 7.375E-07 0.009 Total number of SCF: 9 @@ -269,26 +270,26 @@ Self and correction energy : -7.0153293307E+01 (Ha) Fermi level : 2.7745037148E-01 (Ha) RMS force : 2.5551317453E-03 (Ha/Bohr) Maximum force : 3.7819077514E-03 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.034 (sec) Pressure : 6.1760736563E+00 (GPa) Maximum stress : 6.1902434904E+00 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.201 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.209 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0709695437E+00 8.382E-03 0.012 -2 -5.0710307535E+00 5.092E-03 0.011 -3 -5.0710228169E+00 1.661E-03 0.011 -4 -5.0710223121E+00 7.558E-04 0.011 +2 -5.0710307535E+00 5.092E-03 0.010 +3 -5.0710228169E+00 1.661E-03 0.010 +4 -5.0710223121E+00 7.558E-04 0.010 5 -5.0710222392E+00 2.762E-04 0.010 -6 -5.0710222309E+00 7.259E-05 0.027 +6 -5.0710222309E+00 7.259E-05 0.010 7 -5.0710222327E+00 3.817E-05 0.010 -8 -5.0710222378E+00 1.321E-05 0.010 -9 -5.0710222341E+00 3.932E-06 0.009 -10 -5.0710222325E+00 2.151E-06 0.009 -11 -5.0710222329E+00 3.736E-07 0.012 +8 -5.0710222378E+00 1.321E-05 0.009 +9 -5.0710222341E+00 3.932E-06 0.008 +10 -5.0710222325E+00 2.151E-06 0.008 +11 -5.0710222329E+00 3.736E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -302,26 +303,26 @@ Self and correction energy : -7.0152507613E+01 (Ha) Fermi level : 2.7693111201E-01 (Ha) RMS force : 4.2973106188E-03 (Ha/Bohr) Maximum force : 8.5131496508E-03 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.034 (sec) Pressure : 6.2917510031E+00 (GPa) Maximum stress : 6.2985118080E+00 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.241 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.231 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0708728611E+00 2.313E-02 0.012 -2 -5.0708222554E+00 1.122E-02 0.011 +2 -5.0708222554E+00 1.122E-02 0.010 3 -5.0707911403E+00 3.935E-03 0.010 4 -5.0707885290E+00 1.292E-03 0.010 -5 -5.0707882563E+00 4.818E-04 0.010 -6 -5.0707882274E+00 1.644E-04 0.010 +5 -5.0707882563E+00 4.818E-04 0.009 +6 -5.0707882274E+00 1.644E-04 0.009 7 -5.0707882250E+00 5.686E-05 0.009 -8 -5.0707882221E+00 2.287E-05 0.010 +8 -5.0707882221E+00 2.287E-05 0.009 9 -5.0707882234E+00 4.821E-06 0.009 -10 -5.0707882262E+00 1.795E-06 0.009 -11 -5.0707882261E+00 8.658E-07 0.009 +10 -5.0707882262E+00 1.795E-06 0.008 +11 -5.0707882261E+00 8.658E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -335,24 +336,24 @@ Self and correction energy : -7.0152453844E+01 (Ha) Fermi level : 2.7563160552E-01 (Ha) RMS force : 9.0589208331E-03 (Ha/Bohr) Maximum force : 2.0560168191E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.032 (sec) Pressure : 5.7980004262E+00 (GPa) Maximum stress : 6.7034234881E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.211 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.223 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0710375845E+00 1.934E-02 0.012 2 -5.0709474894E+00 9.076E-03 0.010 -3 -5.0709183367E+00 2.335E-03 0.010 -4 -5.0709169015E+00 8.025E-04 0.011 -5 -5.0709167852E+00 3.712E-04 0.010 -6 -5.0709167616E+00 1.278E-04 0.010 +3 -5.0709183367E+00 2.335E-03 0.009 +4 -5.0709169015E+00 8.025E-04 0.010 +5 -5.0709167852E+00 3.712E-04 0.009 +6 -5.0709167616E+00 1.278E-04 0.009 7 -5.0709167629E+00 3.748E-05 0.009 8 -5.0709167609E+00 1.806E-05 0.010 -9 -5.0709167643E+00 3.640E-06 0.009 +9 -5.0709167643E+00 3.640E-06 0.008 10 -5.0709167624E+00 1.481E-06 0.008 11 -5.0709167617E+00 7.013E-07 0.009 Total number of SCF: 11 @@ -368,24 +369,24 @@ Self and correction energy : -7.0152379386E+01 (Ha) Fermi level : 2.7575596465E-01 (Ha) RMS force : 4.1095233842E-03 (Ha/Bohr) Maximum force : 8.9279567748E-03 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +Time for force calculation : 0.034 (sec) Pressure : 5.7269474903E+00 (GPa) Maximum stress : 6.7883769887E+00 (GPa) -Time for stress calculation : 0.229 (sec) -Relax step time : 0.390 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.225 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0709573366E+00 2.672E-03 0.417 -2 -5.0709567533E+00 1.586E-03 0.016 -3 -5.0709558445E+00 4.686E-04 0.016 -4 -5.0709557895E+00 1.635E-04 0.016 -5 -5.0709557911E+00 8.890E-05 0.012 -6 -5.0709557900E+00 1.608E-05 0.010 -7 -5.0709557900E+00 7.058E-06 0.010 -8 -5.0709557869E+00 2.787E-06 0.012 -9 -5.0709557894E+00 7.648E-07 0.060 +1 -5.0709573366E+00 2.672E-03 0.011 +2 -5.0709567533E+00 1.586E-03 0.009 +3 -5.0709558445E+00 4.686E-04 0.009 +4 -5.0709557895E+00 1.635E-04 0.009 +5 -5.0709557911E+00 8.890E-05 0.009 +6 -5.0709557900E+00 1.608E-05 0.008 +7 -5.0709557900E+00 7.058E-06 0.009 +8 -5.0709557869E+00 2.787E-06 0.009 +9 -5.0709557894E+00 7.648E-07 0.008 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -399,25 +400,25 @@ Self and correction energy : -7.0152373866E+01 (Ha) Fermi level : 2.7566538795E-01 (Ha) RMS force : 3.1149564023E-03 (Ha/Bohr) Maximum force : 8.2390453561E-03 (Ha/Bohr) -Time for force calculation : 0.059 (sec) +Time for force calculation : 0.032 (sec) Pressure : 5.6905589574E+00 (GPa) Maximum stress : 6.8441595103E+00 (GPa) -Time for stress calculation : 0.056 (sec) -Relax step time : 0.738 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.197 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0713841454E+00 8.354E-03 0.011 -2 -5.0714977014E+00 4.761E-03 0.012 +2 -5.0714977014E+00 4.761E-03 0.010 3 -5.0714943090E+00 1.965E-03 0.010 4 -5.0714938920E+00 7.693E-04 0.010 -5 -5.0714938284E+00 2.823E-04 0.010 +5 -5.0714938284E+00 2.823E-04 0.009 6 -5.0714938169E+00 9.998E-05 0.009 7 -5.0714938199E+00 3.797E-05 0.009 8 -5.0714938260E+00 1.298E-05 0.009 9 -5.0714938178E+00 3.070E-06 0.009 -10 -5.0714938189E+00 1.398E-06 0.009 +10 -5.0714938189E+00 1.398E-06 0.008 11 -5.0714938222E+00 5.428E-07 0.008 Total number of SCF: 11 ==================================================================== @@ -432,25 +433,25 @@ Self and correction energy : -7.0152380257E+01 (Ha) Fermi level : 2.7523967108E-01 (Ha) RMS force : 3.9065870482E-03 (Ha/Bohr) Maximum force : 7.2197039333E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 5.4340052190E+00 (GPa) Maximum stress : 7.5771673199E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.210 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.219 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0711655299E+00 1.452E-02 0.011 +1 -5.0711655299E+00 1.452E-02 0.012 2 -5.0712281422E+00 8.525E-03 0.010 3 -5.0712104081E+00 2.812E-03 0.010 4 -5.0712097564E+00 1.155E-03 0.010 -5 -5.0712096446E+00 3.633E-04 0.010 -6 -5.0712096255E+00 9.172E-05 0.010 +5 -5.0712096446E+00 3.633E-04 0.009 +6 -5.0712096255E+00 9.172E-05 0.009 7 -5.0712096249E+00 4.663E-05 0.009 8 -5.0712096212E+00 1.539E-05 0.009 -9 -5.0712096235E+00 3.617E-06 0.009 -10 -5.0712096227E+00 2.027E-06 0.009 +9 -5.0712096235E+00 3.617E-06 0.008 +10 -5.0712096227E+00 2.027E-06 0.008 11 -5.0712096260E+00 4.225E-07 0.008 Total number of SCF: 11 ==================================================================== @@ -465,25 +466,25 @@ Self and correction energy : -7.0152241808E+01 (Ha) Fermi level : 2.7233425607E-01 (Ha) RMS force : 1.3361416050E-02 (Ha/Bohr) Maximum force : 1.7142995582E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +Time for force calculation : 0.032 (sec) Pressure : 5.6898050522E+00 (GPa) Maximum stress : 8.3248741506E+00 (GPa) -Time for stress calculation : 0.056 (sec) -Relax step time : 0.211 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.219 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0718811717E+00 8.517E-03 0.012 -2 -5.0718964513E+00 5.367E-03 0.011 +2 -5.0718964513E+00 5.367E-03 0.010 3 -5.0718901912E+00 1.790E-03 0.010 -4 -5.0718897661E+00 6.760E-04 0.010 -5 -5.0718897091E+00 2.407E-04 0.010 +4 -5.0718897661E+00 6.760E-04 0.009 +5 -5.0718897091E+00 2.407E-04 0.009 6 -5.0718897019E+00 7.672E-05 0.009 7 -5.0718897012E+00 2.237E-05 0.009 8 -5.0718897001E+00 1.045E-05 0.009 -9 -5.0718897044E+00 2.601E-06 0.009 -10 -5.0718897000E+00 1.010E-06 0.009 +9 -5.0718897044E+00 2.601E-06 0.008 +10 -5.0718897000E+00 1.010E-06 0.008 11 -5.0718896990E+00 4.646E-07 0.008 Total number of SCF: 11 ==================================================================== @@ -498,23 +499,23 @@ Self and correction energy : -7.0152453158E+01 (Ha) Fermi level : 2.7523499803E-01 (Ha) RMS force : 4.8594487949E-03 (Ha/Bohr) Maximum force : 9.2795858877E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 5.3434596201E+00 (GPa) Maximum stress : 7.4116146013E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.210 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.220 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0718825309E+00 2.333E-03 0.013 -2 -5.0718818863E+00 1.353E-03 0.010 -3 -5.0718811578E+00 3.047E-04 0.010 +1 -5.0718825309E+00 2.333E-03 0.012 +2 -5.0718818863E+00 1.353E-03 0.009 +3 -5.0718811578E+00 3.047E-04 0.009 4 -5.0718811388E+00 1.415E-04 0.009 -5 -5.0718811368E+00 5.595E-05 0.010 -6 -5.0718811368E+00 1.148E-05 0.009 +5 -5.0718811368E+00 5.595E-05 0.009 +6 -5.0718811368E+00 1.148E-05 0.008 7 -5.0718811382E+00 4.852E-06 0.009 -8 -5.0718811371E+00 2.382E-06 0.009 +8 -5.0718811371E+00 2.382E-06 0.008 9 -5.0718811376E+00 5.190E-07 0.008 Total number of SCF: 9 ==================================================================== @@ -529,23 +530,23 @@ Self and correction energy : -7.0152424678E+01 (Ha) Fermi level : 2.7485804999E-01 (Ha) RMS force : 3.2192108616E-03 (Ha/Bohr) Maximum force : 7.4897032844E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 5.3680663766E+00 (GPa) Maximum stress : 7.3997270194E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.190 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.198 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0717437328E+00 2.172E-03 0.011 2 -5.0717575072E+00 1.252E-03 0.010 -3 -5.0717574103E+00 5.282E-04 0.010 -4 -5.0717573886E+00 2.234E-04 0.010 +3 -5.0717574103E+00 5.282E-04 0.009 +4 -5.0717573886E+00 2.234E-04 0.009 5 -5.0717573857E+00 7.819E-05 0.009 -6 -5.0717573886E+00 2.404E-05 0.009 -7 -5.0717573883E+00 1.117E-05 0.009 -8 -5.0717573877E+00 3.384E-06 0.009 +6 -5.0717573886E+00 2.404E-05 0.008 +7 -5.0717573883E+00 1.117E-05 0.008 +8 -5.0717573877E+00 3.384E-06 0.008 9 -5.0717573861E+00 9.261E-07 0.008 Total number of SCF: 9 ==================================================================== @@ -560,26 +561,26 @@ Self and correction energy : -7.0152290570E+01 (Ha) Fermi level : 2.7445486034E-01 (Ha) RMS force : 4.4690397887E-03 (Ha/Bohr) Maximum force : 9.7891194012E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 5.5857233177E+00 (GPa) Maximum stress : 7.2959463743E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.190 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.213 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0708556592E+00 1.358E-02 0.012 2 -5.0709221946E+00 7.990E-03 0.010 -3 -5.0709064703E+00 2.702E-03 0.010 -4 -5.0709053677E+00 1.011E-03 0.010 -5 -5.0709052471E+00 3.947E-04 0.010 +3 -5.0709064703E+00 2.702E-03 0.009 +4 -5.0709053677E+00 1.011E-03 0.009 +5 -5.0709052471E+00 3.947E-04 0.009 6 -5.0709052301E+00 1.387E-04 0.009 -7 -5.0709052275E+00 4.322E-05 0.011 -8 -5.0709052322E+00 1.959E-05 0.010 -9 -5.0709052290E+00 4.609E-06 0.009 -10 -5.0709052271E+00 1.831E-06 0.009 -11 -5.0709052286E+00 8.265E-07 0.009 +7 -5.0709052275E+00 4.322E-05 0.009 +8 -5.0709052322E+00 1.959E-05 0.009 +9 -5.0709052290E+00 4.609E-06 0.008 +10 -5.0709052271E+00 1.831E-06 0.008 +11 -5.0709052286E+00 8.265E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -593,26 +594,26 @@ Self and correction energy : -7.0151888362E+01 (Ha) Fermi level : 2.7722167216E-01 (Ha) RMS force : 1.5627064764E-02 (Ha/Bohr) Maximum force : 3.0066217482E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 6.6041465544E+00 (GPa) Maximum stress : 8.3859725680E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.213 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.224 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0711786555E+00 1.993E-02 0.012 2 -5.0711590821E+00 7.463E-03 0.010 -3 -5.0711454674E+00 4.618E-03 0.010 -4 -5.0711386440E+00 1.150E-03 0.010 +3 -5.0711454674E+00 4.618E-03 0.009 +4 -5.0711386440E+00 1.150E-03 0.009 5 -5.0711384726E+00 4.665E-04 0.010 -6 -5.0711384606E+00 1.951E-04 0.010 +6 -5.0711384606E+00 1.951E-04 0.009 7 -5.0711384554E+00 5.421E-05 0.009 -8 -5.0711384552E+00 2.247E-05 0.010 +8 -5.0711384552E+00 2.247E-05 0.009 9 -5.0711384543E+00 9.916E-06 0.009 -10 -5.0711384522E+00 2.880E-06 0.009 -11 -5.0711384548E+00 1.315E-06 0.009 +10 -5.0711384522E+00 2.880E-06 0.008 +11 -5.0711384548E+00 1.315E-06 0.008 12 -5.0711384548E+00 4.196E-07 0.008 Total number of SCF: 12 ==================================================================== @@ -627,20 +628,20 @@ Self and correction energy : -7.0151803300E+01 (Ha) Fermi level : 2.7369206660E-01 (Ha) RMS force : 1.5920018187E-02 (Ha/Bohr) Maximum force : 3.5731503841E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +Time for force calculation : 0.032 (sec) Pressure : 7.1615227679E+00 (GPa) Maximum stress : 1.0557854403E+01 (GPa) -Time for stress calculation : 0.056 (sec) -Relax step time : 0.220 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.230 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0716292903E+00 1.018E-02 0.012 2 -5.0716223024E+00 2.710E-03 0.010 -3 -5.0716210753E+00 1.647E-03 0.010 -4 -5.0716204433E+00 4.858E-04 0.010 -5 -5.0716204203E+00 1.720E-04 0.010 +3 -5.0716210753E+00 1.647E-03 0.009 +4 -5.0716204433E+00 4.858E-04 0.009 +5 -5.0716204203E+00 1.720E-04 0.009 6 -5.0716204149E+00 5.637E-05 0.009 7 -5.0716204076E+00 1.894E-05 0.009 8 -5.0716204119E+00 6.332E-06 0.009 @@ -659,11 +660,11 @@ Self and correction energy : -7.0151852686E+01 (Ha) Fermi level : 2.7427143626E-01 (Ha) RMS force : 1.1476487217E-02 (Ha/Bohr) Maximum force : 3.5465993937E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 7.1835156483E+00 (GPa) Maximum stress : 9.4447064386E+00 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.200 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.212 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== @@ -671,14 +672,14 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0735055911E+00 1.209E-02 0.012 2 -5.0735423943E+00 5.115E-03 0.010 3 -5.0735387851E+00 3.214E-03 0.010 -4 -5.0735367270E+00 9.325E-04 0.010 +4 -5.0735367270E+00 9.325E-04 0.009 5 -5.0735366010E+00 4.254E-04 0.009 6 -5.0735365834E+00 1.402E-04 0.009 7 -5.0735365777E+00 4.337E-05 0.009 8 -5.0735365715E+00 1.680E-05 0.009 9 -5.0735365731E+00 5.535E-06 0.009 -10 -5.0735365799E+00 1.143E-06 0.009 -11 -5.0735365804E+00 5.611E-07 0.010 +10 -5.0735365799E+00 1.143E-06 0.008 +11 -5.0735365804E+00 5.611E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -692,11 +693,11 @@ Self and correction energy : -7.0152009429E+01 (Ha) Fermi level : 2.7216845322E-01 (Ha) RMS force : 2.0513425893E-02 (Ha/Bohr) Maximum force : 5.9263399095E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 7.7680350322E+00 (GPa) Maximum stress : 1.1747598881E+01 (GPa) -Time for stress calculation : 0.055 (sec) -Relax step time : 0.212 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.217 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== @@ -705,13 +706,13 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 2 -5.0761967662E+00 8.928E-03 0.010 3 -5.0761840567E+00 4.423E-03 0.010 4 -5.0761791646E+00 1.068E-03 0.010 -5 -5.0761790155E+00 5.186E-04 0.010 +5 -5.0761790155E+00 5.186E-04 0.009 6 -5.0761789655E+00 1.440E-04 0.009 7 -5.0761789638E+00 4.815E-05 0.009 -8 -5.0761789661E+00 2.466E-05 0.010 +8 -5.0761789661E+00 2.466E-05 0.009 9 -5.0761789668E+00 4.404E-06 0.009 -10 -5.0761789673E+00 1.764E-06 0.009 -11 -5.0761789659E+00 7.594E-07 0.009 +10 -5.0761789673E+00 1.764E-06 0.008 +11 -5.0761789659E+00 7.594E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -725,26 +726,26 @@ Self and correction energy : -7.0152294631E+01 (Ha) Fermi level : 2.6624337012E-01 (Ha) RMS force : 2.6656412761E-02 (Ha/Bohr) Maximum force : 7.4351298916E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 7.9229953491E+00 (GPa) Maximum stress : 1.3329238258E+01 (GPa) -Time for stress calculation : 0.056 (sec) -Relax step time : 0.212 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.222 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0791411956E+00 1.615E-02 0.012 -2 -5.0791357769E+00 7.235E-03 0.011 +2 -5.0791357769E+00 7.235E-03 0.010 3 -5.0791292854E+00 4.762E-03 0.010 4 -5.0791255997E+00 1.222E-03 0.010 -5 -5.0791253655E+00 4.123E-04 0.010 -6 -5.0791253488E+00 2.063E-04 0.010 -7 -5.0791253445E+00 5.762E-05 0.010 +5 -5.0791253655E+00 4.123E-04 0.009 +6 -5.0791253488E+00 2.063E-04 0.009 +7 -5.0791253445E+00 5.762E-05 0.009 8 -5.0791253429E+00 1.609E-05 0.009 9 -5.0791253462E+00 7.405E-06 0.009 -10 -5.0791253468E+00 2.486E-06 0.009 -11 -5.0791253458E+00 9.466E-07 0.009 +10 -5.0791253468E+00 2.486E-06 0.008 +11 -5.0791253458E+00 9.466E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -758,11 +759,11 @@ Self and correction energy : -7.0152581321E+01 (Ha) Fermi level : 2.5855139944E-01 (Ha) RMS force : 2.9120876775E-02 (Ha/Bohr) Maximum force : 7.8526297245E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 7.7819689259E+00 (GPa) Maximum stress : 1.4447827642E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.216 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.222 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== @@ -770,13 +771,13 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0817616632E+00 5.958E-03 0.012 2 -5.0817816711E+00 3.839E-03 0.010 3 -5.0817793257E+00 1.698E-03 0.010 -4 -5.0817789443E+00 5.017E-04 0.010 -5 -5.0817789093E+00 1.975E-04 0.010 +4 -5.0817789443E+00 5.017E-04 0.009 +5 -5.0817789093E+00 1.975E-04 0.009 6 -5.0817789047E+00 6.382E-05 0.009 7 -5.0817789027E+00 2.727E-05 0.009 -8 -5.0817789029E+00 8.572E-06 0.010 +8 -5.0817789029E+00 8.572E-06 0.009 9 -5.0817789056E+00 3.311E-06 0.009 -10 -5.0817789054E+00 1.049E-06 0.009 +10 -5.0817789054E+00 1.049E-06 0.008 11 -5.0817789056E+00 4.116E-07 0.008 Total number of SCF: 11 ==================================================================== @@ -794,8 +795,8 @@ Maximum force : 7.4013588065E-02 (Ha/Bohr) Time for force calculation : 0.034 (sec) Pressure : 7.9874469972E+00 (GPa) Maximum stress : 1.4498592407E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.212 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.221 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== @@ -803,12 +804,12 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0835972568E+00 1.111E-02 0.012 2 -5.0835917009E+00 4.345E-03 0.010 3 -5.0835877540E+00 2.401E-03 0.010 -4 -5.0835859928E+00 4.471E-04 0.010 -5 -5.0835859821E+00 2.397E-04 0.010 +4 -5.0835859928E+00 4.471E-04 0.009 +5 -5.0835859821E+00 2.397E-04 0.009 6 -5.0835859787E+00 7.898E-05 0.009 7 -5.0835859782E+00 2.020E-05 0.009 -8 -5.0835859797E+00 8.847E-06 0.010 -9 -5.0835859799E+00 3.578E-06 0.010 +8 -5.0835859797E+00 8.847E-06 0.009 +9 -5.0835859799E+00 3.578E-06 0.009 10 -5.0835859785E+00 8.621E-07 0.008 Total number of SCF: 10 ==================================================================== @@ -823,25 +824,25 @@ Self and correction energy : -7.0152524760E+01 (Ha) Fermi level : 2.4728543529E-01 (Ha) RMS force : 2.2929788128E-02 (Ha/Bohr) Maximum force : 5.8606660662E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 9.1331592088E+00 (GPa) Maximum stress : 1.4159779845E+01 (GPa) Time for stress calculation : 0.056 (sec) -Relax step time : 0.204 (sec) +Relax step time : 0.212 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0840849698E+00 1.140E-02 0.012 +1 -5.0840849698E+00 1.140E-02 0.011 2 -5.0840825501E+00 4.546E-03 0.010 3 -5.0840788913E+00 2.295E-03 0.010 -4 -5.0840776308E+00 4.009E-04 0.010 -5 -5.0840776133E+00 2.013E-04 0.010 -6 -5.0840776054E+00 5.610E-05 0.009 -7 -5.0840776064E+00 1.980E-05 0.010 +4 -5.0840776308E+00 4.009E-04 0.009 +5 -5.0840776133E+00 2.013E-04 0.009 +6 -5.0840776054E+00 5.610E-05 0.010 +7 -5.0840776064E+00 1.980E-05 0.009 8 -5.0840776060E+00 7.476E-06 0.009 9 -5.0840776055E+00 2.423E-06 0.009 -10 -5.0840776002E+00 8.354E-07 0.009 +10 -5.0840776002E+00 8.354E-07 0.008 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -855,26 +856,26 @@ Self and correction energy : -7.0152138694E+01 (Ha) Fermi level : 2.5044605225E-01 (Ha) RMS force : 1.6206303004E-02 (Ha/Bohr) Maximum force : 3.0972007194E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 1.1170557514E+01 (GPa) Maximum stress : 1.7149237799E+01 (GPa) -Time for stress calculation : 0.069 (sec) -Relax step time : 0.216 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.212 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0842917247E+00 1.970E-02 0.012 -2 -5.0842071583E+00 9.791E-03 0.011 -3 -5.0841712154E+00 5.503E-03 0.011 -4 -5.0841551877E+00 1.078E-03 0.010 -5 -5.0841550177E+00 6.049E-04 0.011 -6 -5.0841549761E+00 2.121E-04 0.010 +2 -5.0842071583E+00 9.791E-03 0.010 +3 -5.0841712154E+00 5.503E-03 0.010 +4 -5.0841551877E+00 1.078E-03 0.009 +5 -5.0841550177E+00 6.049E-04 0.009 +6 -5.0841549761E+00 2.121E-04 0.009 7 -5.0841549762E+00 4.659E-05 0.009 -8 -5.0841549797E+00 2.671E-05 0.010 -9 -5.0841549769E+00 8.120E-06 0.010 +8 -5.0841549797E+00 2.671E-05 0.009 +9 -5.0841549769E+00 8.120E-06 0.009 10 -5.0841549766E+00 2.510E-06 0.009 -11 -5.0841549780E+00 1.286E-06 0.009 +11 -5.0841549780E+00 1.286E-06 0.008 12 -5.0841549777E+00 3.374E-07 0.008 Total number of SCF: 12 ==================================================================== @@ -889,11 +890,11 @@ Self and correction energy : -7.0151711090E+01 (Ha) Fermi level : 2.5376374130E-01 (Ha) RMS force : 1.9345110143E-02 (Ha/Bohr) Maximum force : 4.1730159654E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.033 (sec) Pressure : 1.2558394705E+01 (GPa) Maximum stress : 2.1671514390E+01 (GPa) Time for stress calculation : 0.056 (sec) -Relax step time : 0.234 (sec) +Relax step time : 0.229 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== @@ -901,13 +902,13 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0864061918E+00 1.460E-02 0.012 2 -5.0864218964E+00 8.273E-03 0.010 3 -5.0864111453E+00 3.680E-03 0.010 -4 -5.0864091109E+00 7.918E-04 0.010 +4 -5.0864091109E+00 7.918E-04 0.009 5 -5.0864090270E+00 3.815E-04 0.010 -6 -5.0864090034E+00 1.048E-04 0.010 -7 -5.0864090075E+00 3.223E-05 0.010 -8 -5.0864090062E+00 1.154E-05 0.010 -9 -5.0864090075E+00 3.784E-06 0.010 -10 -5.0864090062E+00 9.193E-07 0.009 +6 -5.0864090034E+00 1.048E-04 0.009 +7 -5.0864090075E+00 3.223E-05 0.009 +8 -5.0864090062E+00 1.154E-05 0.009 +9 -5.0864090075E+00 3.784E-06 0.009 +10 -5.0864090062E+00 9.193E-07 0.008 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -921,24 +922,24 @@ Self and correction energy : -7.0151706092E+01 (Ha) Fermi level : 2.5679341060E-01 (Ha) RMS force : 2.3970618220E-02 (Ha/Bohr) Maximum force : 5.6157742534E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.033 (sec) Pressure : 1.2711443294E+01 (GPa) Maximum stress : 2.5350169890E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.206 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.213 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0897163312E+00 1.193E-02 0.012 -2 -5.0897489064E+00 8.113E-03 0.011 -3 -5.0897396150E+00 1.445E-03 0.010 +2 -5.0897489064E+00 8.113E-03 0.010 +3 -5.0897396150E+00 1.445E-03 0.009 4 -5.0897394922E+00 7.187E-04 0.010 -5 -5.0897393961E+00 1.802E-04 0.010 +5 -5.0897393961E+00 1.802E-04 0.009 6 -5.0897393919E+00 5.618E-05 0.009 7 -5.0897393913E+00 2.729E-05 0.009 8 -5.0897393917E+00 1.014E-05 0.009 -9 -5.0897393903E+00 2.680E-06 0.009 +9 -5.0897393903E+00 2.680E-06 0.008 10 -5.0897393959E+00 8.531E-07 0.008 Total number of SCF: 10 ==================================================================== @@ -953,24 +954,24 @@ Self and correction energy : -7.0152241247E+01 (Ha) Fermi level : 2.5965666811E-01 (Ha) RMS force : 2.7295153811E-02 (Ha/Bohr) Maximum force : 6.6554071315E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 1.2371281045E+01 (GPa) Maximum stress : 2.7777966273E+01 (GPa) Time for stress calculation : 0.056 (sec) -Relax step time : 0.202 (sec) +Relax step time : 0.208 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0922952726E+00 8.316E-03 0.012 2 -5.0923337110E+00 5.273E-03 0.010 -3 -5.0923320749E+00 1.816E-03 0.010 -4 -5.0923320459E+00 5.380E-04 0.010 +3 -5.0923320749E+00 1.816E-03 0.009 +4 -5.0923320459E+00 5.380E-04 0.009 5 -5.0923320030E+00 1.445E-04 0.009 6 -5.0923319971E+00 4.592E-05 0.009 7 -5.0923319992E+00 2.158E-05 0.009 8 -5.0923319986E+00 8.736E-06 0.009 -9 -5.0923319961E+00 1.823E-06 0.008 +9 -5.0923319961E+00 1.823E-06 0.009 10 -5.0923319971E+00 8.964E-07 0.008 Total number of SCF: 10 ==================================================================== @@ -985,24 +986,24 @@ Self and correction energy : -7.0152095535E+01 (Ha) Fermi level : 2.5301494806E-01 (Ha) RMS force : 2.9095556611E-02 (Ha/Bohr) Maximum force : 7.2601621637E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 1.2076526098E+01 (GPa) Maximum stress : 2.9786547376E+01 (GPa) Time for stress calculation : 0.056 (sec) -Relax step time : 0.201 (sec) +Relax step time : 0.209 (sec) =================================================================== Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0935316889E+00 7.713E-03 0.012 -2 -5.0935692351E+00 4.773E-03 0.010 -3 -5.0935685474E+00 2.005E-03 0.010 -4 -5.0935685237E+00 4.921E-04 0.010 -5 -5.0935685046E+00 8.785E-05 0.010 +2 -5.0935692351E+00 4.773E-03 0.009 +3 -5.0935685474E+00 2.005E-03 0.009 +4 -5.0935685237E+00 4.921E-04 0.009 +5 -5.0935685046E+00 8.785E-05 0.009 6 -5.0935684985E+00 2.678E-05 0.009 7 -5.0935684991E+00 1.449E-05 0.009 8 -5.0935685005E+00 4.246E-06 0.009 -9 -5.0935685009E+00 9.918E-07 0.009 +9 -5.0935685009E+00 9.918E-07 0.008 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -1016,25 +1017,25 @@ Self and correction energy : -7.0151368618E+01 (Ha) Fermi level : 2.4392167428E-01 (Ha) RMS force : 2.8396082148E-02 (Ha/Bohr) Maximum force : 7.2145142946E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +Time for force calculation : 0.032 (sec) Pressure : 1.2173245790E+01 (GPa) Maximum stress : 3.1541634720E+01 (GPa) Time for stress calculation : 0.056 (sec) -Relax step time : 0.193 (sec) +Relax step time : 0.198 (sec) =================================================================== Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0958380036E+00 7.974E-03 0.012 2 -5.0958754524E+00 5.299E-03 0.010 -3 -5.0958732543E+00 1.492E-03 0.010 +3 -5.0958732543E+00 1.492E-03 0.009 4 -5.0958731354E+00 6.268E-04 0.010 -5 -5.0958730718E+00 1.010E-04 0.010 +5 -5.0958730718E+00 1.010E-04 0.009 6 -5.0958730653E+00 3.784E-05 0.009 -7 -5.0958730658E+00 1.809E-05 0.010 +7 -5.0958730658E+00 1.809E-05 0.009 8 -5.0958730686E+00 5.342E-06 0.009 9 -5.0958730675E+00 1.313E-06 0.008 -10 -5.0958730712E+00 8.212E-07 0.009 +10 -5.0958730712E+00 8.212E-07 0.008 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -1048,25 +1049,25 @@ Self and correction energy : -7.0151319518E+01 (Ha) Fermi level : 2.3940407011E-01 (Ha) RMS force : 2.4605255971E-02 (Ha/Bohr) Maximum force : 6.2934554004E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.2353799670E+01 (GPa) Maximum stress : 3.2660546776E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.211 (sec) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.214 (sec) =================================================================== Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0988732313E+00 8.572E-03 0.013 +1 -5.0988732313E+00 8.572E-03 0.012 2 -5.0989062233E+00 5.542E-03 0.010 3 -5.0989033023E+00 1.751E-03 0.010 -4 -5.0989030021E+00 6.383E-04 0.010 -5 -5.0989029618E+00 1.234E-04 0.010 +4 -5.0989030021E+00 6.383E-04 0.009 +5 -5.0989029618E+00 1.234E-04 0.009 6 -5.0989029606E+00 3.071E-05 0.009 -7 -5.0989029541E+00 1.478E-05 0.010 -8 -5.0989029604E+00 3.417E-06 0.010 -9 -5.0989029603E+00 1.645E-06 0.009 -10 -5.0989029637E+00 6.658E-07 0.009 +7 -5.0989029541E+00 1.478E-05 0.009 +8 -5.0989029604E+00 3.417E-06 0.008 +9 -5.0989029603E+00 1.645E-06 0.008 +10 -5.0989029637E+00 6.658E-07 0.008 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -1080,25 +1081,25 @@ Self and correction energy : -7.0151776800E+01 (Ha) Fermi level : 2.3567050778E-01 (Ha) RMS force : 1.7098515755E-02 (Ha/Bohr) Maximum force : 3.8670896842E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.3085659525E+01 (GPa) Maximum stress : 3.3305760051E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 0.211 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.216 (sec) =================================================================== Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0993705185E+00 1.457E-02 0.012 2 -5.0993813831E+00 9.705E-03 0.010 -3 -5.0993739238E+00 2.798E-03 0.011 -4 -5.0993731173E+00 6.258E-04 0.010 -5 -5.0993730488E+00 1.852E-04 0.010 +3 -5.0993739238E+00 2.798E-03 0.010 +4 -5.0993731173E+00 6.258E-04 0.009 +5 -5.0993730488E+00 1.852E-04 0.009 6 -5.0993730397E+00 5.885E-05 0.009 -7 -5.0993730451E+00 2.252E-05 0.010 -8 -5.0993730429E+00 1.084E-05 0.009 -9 -5.0993730430E+00 1.781E-06 0.009 -10 -5.0993730418E+00 1.050E-06 0.009 +7 -5.0993730451E+00 2.252E-05 0.009 +8 -5.0993730429E+00 1.084E-05 0.008 +9 -5.0993730430E+00 1.781E-06 0.008 +10 -5.0993730418E+00 1.050E-06 0.008 11 -5.0993730410E+00 2.511E-07 0.008 Total number of SCF: 11 ==================================================================== @@ -1113,25 +1114,25 @@ Self and correction energy : -7.0151661727E+01 (Ha) Fermi level : 2.3347097784E-01 (Ha) RMS force : 8.9082848560E-03 (Ha/Bohr) Maximum force : 1.7206672180E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.5045859789E+01 (GPa) Maximum stress : 3.3327141400E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.219 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.224 (sec) =================================================================== Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0996240013E+00 1.063E-02 0.012 2 -5.0996204294E+00 7.373E-03 0.010 -3 -5.0996150575E+00 8.387E-04 0.010 +3 -5.0996150575E+00 8.387E-04 0.009 4 -5.0996149077E+00 3.123E-04 0.010 -5 -5.0996148945E+00 1.293E-04 0.010 +5 -5.0996148945E+00 1.293E-04 0.009 6 -5.0996148976E+00 3.190E-05 0.009 7 -5.0996148924E+00 1.775E-05 0.009 8 -5.0996148940E+00 6.050E-06 0.009 -9 -5.0996148939E+00 1.458E-06 0.009 -10 -5.0996148948E+00 7.884E-07 0.009 +9 -5.0996148939E+00 1.458E-06 0.008 +10 -5.0996148948E+00 7.884E-07 0.008 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -1145,25 +1146,25 @@ Self and correction energy : -7.0151687849E+01 (Ha) Fermi level : 2.3297802074E-01 (Ha) RMS force : 7.1348895858E-03 (Ha/Bohr) Maximum force : 1.1728458065E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.5084742154E+01 (GPa) Maximum stress : 3.2298723777E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.209 (sec) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.215 (sec) =================================================================== Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1000901072E+00 7.764E-03 0.012 -2 -5.1001066088E+00 4.943E-03 0.010 -3 -5.1000979670E+00 1.035E-03 0.010 -4 -5.1000977659E+00 5.394E-04 0.010 -5 -5.1000977239E+00 2.046E-04 0.011 +1 -5.1000901072E+00 7.764E-03 0.011 +2 -5.1001066088E+00 4.943E-03 0.009 +3 -5.1000979670E+00 1.035E-03 0.009 +4 -5.1000977659E+00 5.394E-04 0.009 +5 -5.1000977239E+00 2.046E-04 0.009 6 -5.1000977192E+00 4.660E-05 0.009 7 -5.1000977216E+00 2.463E-05 0.009 8 -5.1000977249E+00 5.622E-06 0.009 -9 -5.1000977218E+00 2.506E-06 0.038 -10 -5.1000977188E+00 9.212E-07 0.009 +9 -5.1000977218E+00 2.506E-06 0.008 +10 -5.1000977188E+00 9.212E-07 0.008 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -1177,11 +1178,11 @@ Self and correction energy : -7.0151944136E+01 (Ha) Fermi level : 2.3099344523E-01 (Ha) RMS force : 3.1178338326E-03 (Ha/Bohr) Maximum force : 4.7824879630E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.4194787814E+01 (GPa) Maximum stress : 3.0358291763E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.250 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.214 (sec) =================================================================== Self Consistent Field (SCF#34) =================================================================== @@ -1189,12 +1190,12 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.1001884921E+00 4.476E-03 0.013 2 -5.1001840853E+00 2.824E-03 0.010 3 -5.1001809699E+00 4.798E-04 0.009 -4 -5.1001809375E+00 2.255E-04 0.010 +4 -5.1001809375E+00 2.255E-04 0.009 5 -5.1001809340E+00 8.252E-05 0.009 -6 -5.1001809327E+00 1.539E-05 0.009 -7 -5.1001809326E+00 8.576E-06 0.010 -8 -5.1001809325E+00 2.965E-06 0.010 -9 -5.1001809321E+00 8.126E-07 0.008 +6 -5.1001809327E+00 1.539E-05 0.008 +7 -5.1001809326E+00 8.576E-06 0.009 +8 -5.1001809325E+00 2.965E-06 0.009 +9 -5.1001809321E+00 8.126E-07 0.007 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -1208,22 +1209,22 @@ Self and correction energy : -7.0152001418E+01 (Ha) Fermi level : 2.3129882446E-01 (Ha) RMS force : 2.8603489232E-03 (Ha/Bohr) Maximum force : 4.8996339418E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.3568815271E+01 (GPa) Maximum stress : 2.9098778587E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.202 (sec) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.211 (sec) =================================================================== Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.1001378601E+00 6.547E-04 0.012 -2 -5.1001379037E+00 4.144E-04 0.010 +2 -5.1001379037E+00 4.144E-04 0.009 3 -5.1001378414E+00 7.979E-05 0.009 4 -5.1001378402E+00 4.180E-05 0.009 -5 -5.1001378434E+00 9.299E-06 0.009 -6 -5.1001378390E+00 3.160E-06 0.009 -7 -5.1001378344E+00 2.128E-06 0.009 +5 -5.1001378434E+00 9.299E-06 0.008 +6 -5.1001378390E+00 3.160E-06 0.008 +7 -5.1001378344E+00 2.128E-06 0.008 8 -5.1001378393E+00 4.478E-07 0.008 Total number of SCF: 8 ==================================================================== @@ -1238,21 +1239,21 @@ Self and correction energy : -7.0151967052E+01 (Ha) Fermi level : 2.3117838518E-01 (Ha) RMS force : 8.3681043374E-04 (Ha/Bohr) Maximum force : 1.5812493050E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.3720925876E+01 (GPa) Maximum stress : 2.9443604388E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.189 (sec) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.203 (sec) =================================================================== Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1001241322E+00 1.847E-04 0.012 -2 -5.1001241563E+00 1.211E-04 0.009 +1 -5.1001241322E+00 1.847E-04 0.011 +2 -5.1001241563E+00 1.211E-04 0.008 3 -5.1001241553E+00 3.085E-05 0.009 -4 -5.1001241569E+00 9.525E-06 0.009 -5 -5.1001241617E+00 3.715E-06 0.009 -6 -5.1001241616E+00 6.838E-07 0.008 +4 -5.1001241569E+00 9.525E-06 0.008 +5 -5.1001241617E+00 3.715E-06 0.008 +6 -5.1001241616E+00 6.838E-07 0.007 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -1266,11 +1267,11 @@ Self and correction energy : -7.0151958992E+01 (Ha) Fermi level : 2.3118926311E-01 (Ha) RMS force : 5.9677112045E-04 (Ha/Bohr) Maximum force : 1.1893734560E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.3688245351E+01 (GPa) Maximum stress : 2.9423325253E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.168 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.185 (sec) =================================================================== Self Consistent Field (SCF#37) =================================================================== @@ -1278,10 +1279,10 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.1001015498E+00 2.841E-04 0.012 2 -5.1001016415E+00 1.817E-04 0.009 3 -5.1001016462E+00 6.214E-05 0.009 -4 -5.1001016500E+00 1.807E-05 0.010 -5 -5.1001016519E+00 5.844E-06 0.009 -6 -5.1001016515E+00 1.506E-06 0.009 -7 -5.1001016550E+00 9.062E-07 0.008 +4 -5.1001016500E+00 1.807E-05 0.009 +5 -5.1001016519E+00 5.844E-06 0.008 +6 -5.1001016515E+00 1.506E-06 0.011 +7 -5.1001016550E+00 9.062E-07 0.007 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -1295,15 +1296,15 @@ Self and correction energy : -7.0151946488E+01 (Ha) Fermi level : 2.3128762539E-01 (Ha) RMS force : 4.4157556140E-04 (Ha/Bohr) Maximum force : 5.9317195427E-04 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +Time for force calculation : 0.035 (sec) Pressure : 1.3606438178E+01 (GPa) Maximum stress : 2.9296701383E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 0.179 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.198 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.861 sec +Total walltime : 8.279 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4/high_accuracy/SiH4.refout b/tests/SiH4/high_accuracy/SiH4.refout index fb0ec5e2..15e91b6d 100644 --- a/tests/SiH4/high_accuracy/SiH4.refout +++ b/tests/SiH4/high_accuracy/SiH4.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:58:14 2023 * +* Start time: Mon Jun 24 20:17:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,56 +91,58 @@ Pseudocharge radii of atom type 2 : 3.90 3.90 3.90 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 3.24 GB Estimated memory per processor : 34.59 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2550070522E+00 2.380E-01 4.469 -2 -1.3094784672E+00 2.358E-01 2.139 -3 -1.3135294272E+00 2.360E-01 2.648 -4 -1.3115307372E+00 1.683E-01 2.712 -5 -1.3151323466E+00 2.489E-01 2.815 -6 -1.3098636293E+00 2.145E-02 2.325 -7 -1.3098487338E+00 1.678E-02 2.498 -8 -1.3097909005E+00 1.306E-02 2.332 -9 -1.3097714676E+00 5.864E-03 2.532 -10 -1.3097673893E+00 3.931E-03 2.329 -11 -1.3097665268E+00 2.180E-03 2.422 -12 -1.3097744957E+00 7.531E-04 2.272 -13 -1.3097810480E+00 5.682E-04 2.300 -14 -1.3097902395E+00 2.565E-04 2.127 -15 -1.3097935092E+00 1.843E-04 2.159 -16 -1.3097953192E+00 9.598E-05 2.006 -17 -1.3097959957E+00 5.866E-05 1.836 -18 -1.3097963140E+00 4.897E-05 1.910 -19 -1.3097967515E+00 2.622E-05 1.821 -20 -1.3097968622E+00 2.003E-05 1.734 -21 -1.3097969411E+00 1.589E-05 1.684 -22 -1.3097970108E+00 1.400E-05 1.351 -23 -1.3097970193E+00 7.624E-06 1.440 -24 -1.3097970274E+00 5.349E-06 1.484 -25 -1.3097970345E+00 3.543E-06 1.610 -26 -1.3097970344E+00 2.410E-06 1.499 -27 -1.3097970328E+00 1.526E-06 1.385 -28 -1.3097970370E+00 9.774E-07 1.365 -Total number of SCF: 28 +1 -1.2551345334E+00 2.380E-01 5.088 +2 -1.3094834249E+00 2.357E-01 2.465 +3 -1.3135243921E+00 2.358E-01 3.021 +4 -1.3115068819E+00 1.671E-01 3.213 +5 -1.3149885030E+00 2.456E-01 3.164 +6 -1.3098600311E+00 2.112E-02 2.734 +7 -1.3098460937E+00 1.655E-02 2.952 +8 -1.3097904879E+00 1.300E-02 2.725 +9 -1.3097714483E+00 5.801E-03 2.910 +10 -1.3097677161E+00 3.898E-03 2.716 +11 -1.3097668564E+00 2.141E-03 2.764 +12 -1.3097747292E+00 7.434E-04 2.638 +13 -1.3097812958E+00 5.638E-04 2.624 +14 -1.3097902335E+00 2.545E-04 2.512 +15 -1.3097935359E+00 1.819E-04 2.502 +16 -1.3097953683E+00 9.237E-05 2.281 +17 -1.3097959979E+00 5.790E-05 2.134 +18 -1.3097963370E+00 4.826E-05 2.207 +19 -1.3097967523E+00 2.598E-05 2.067 +20 -1.3097968530E+00 2.020E-05 1.996 +21 -1.3097969326E+00 1.603E-05 1.879 +22 -1.3097970024E+00 1.381E-05 1.612 +23 -1.3097970124E+00 7.968E-06 1.752 +24 -1.3097970296E+00 5.607E-06 1.756 +25 -1.3097970330E+00 3.785E-06 1.737 +26 -1.3097970334E+00 2.440E-06 1.752 +27 -1.3097970318E+00 1.701E-06 1.566 +28 -1.3097970361E+00 1.134E-06 1.664 +29 -1.3097970367E+00 6.931E-07 1.534 +Total number of SCF: 29 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3097970370E+00 (Ha/atom) -Total free energy : -6.5489851851E+00 (Ha) -Band structure energy : -2.8636296904E+00 (Ha) -Exchange correlation energy : -2.8923892614E+00 (Ha) +Free energy per atom : -1.3097970367E+00 (Ha/atom) +Total free energy : -6.5489851837E+00 (Ha) +Band structure energy : -2.8636231801E+00 (Ha) +Exchange correlation energy : -2.8923899343E+00 (Ha) Self and correction energy : -1.2984823546E+01 (Ha) --Entropy*kb*T : -1.1879564324E-13 (Ha) -Fermi level : -2.7539137241E-01 (Ha) -RMS force : 9.4557198619E-05 (Ha/Bohr) -Maximum force : 1.1821633007E-04 (Ha/Bohr) -Time for force calculation : 0.043 (sec) +-Entropy*kb*T : -1.1879831672E-13 (Ha) +Fermi level : -2.7539057615E-01 (Ha) +RMS force : 9.4513336824E-05 (Ha/Bohr) +Maximum force : 1.1815778620E-04 (Ha/Bohr) +Time for force calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 61.566 sec +Total walltime : 72.780 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4/high_accuracy/SiH4.refstatic b/tests/SiH4/high_accuracy/SiH4.refstatic index 3c5b910e..fc4fec4f 100644 --- a/tests/SiH4/high_accuracy/SiH4.refstatic +++ b/tests/SiH4/high_accuracy/SiH4.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.4292420860 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.4292420860 -Total free energy (Ha): -6.548985185082413E+00 +Total free energy (Ha): -6.548985183696592E+00 Atomic forces (Ha/Bohr): - 5.9213454053E-08 4.2149508854E-09 -2.0397598613E-08 - -6.8271107121E-05 -6.8241202857E-05 -6.8244376028E-05 - 6.8245019286E-05 6.8203579950E-05 -6.8178558703E-05 - 6.8224126372E-05 -6.8219327073E-05 6.8211326664E-05 - -6.8257251992E-05 6.8252735029E-05 6.8232005666E-05 + -9.9164230778E-09 -1.1325040267E-08 1.9537131981E-09 + -6.8212321443E-05 -6.8199452812E-05 -6.8215675190E-05 + 6.8198694864E-05 6.8206990171E-05 -6.8197290129E-05 + 6.8222950138E-05 -6.8207814726E-05 6.8224522897E-05 + -6.8199407136E-05 6.8211602408E-05 6.8186488709E-05 diff --git a/tests/SiH4/standard/SiH4.refout b/tests/SiH4/standard/SiH4.refout index 8256d337..93c8670f 100644 --- a/tests/SiH4/standard/SiH4.refout +++ b/tests/SiH4/standard/SiH4.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:26 2023 * +* Start time: Mon Jun 24 19:44:01 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,51 +91,52 @@ Pseudocharge radii of atom type 2 : 4.50 4.50 4.50 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 715.56 MB Estimated memory per processor : 14.91 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3099756498E+00 3.087E-01 0.867 -2 -1.3127144406E+00 2.197E-01 0.427 -3 -1.3100493363E+00 3.233E-02 0.407 -4 -1.3100123579E+00 2.131E-02 0.438 -5 -1.3099786648E+00 7.154E-03 0.407 -6 -1.3099720273E+00 5.068E-03 0.411 -7 -1.3099755372E+00 1.756E-03 0.399 -8 -1.3099784734E+00 1.197E-03 0.400 -9 -1.3099831542E+00 5.965E-04 0.389 -10 -1.3099894060E+00 3.056E-04 0.347 -11 -1.3099907914E+00 2.127E-04 0.378 -12 -1.3099929492E+00 1.008E-04 0.327 -13 -1.3099934589E+00 8.195E-05 0.337 -14 -1.3099937094E+00 4.940E-05 0.362 -15 -1.3099940265E+00 3.933E-05 0.335 -16 -1.3099942477E+00 3.375E-05 0.276 -17 -1.3099943135E+00 1.148E-05 0.294 -18 -1.3099943219E+00 6.700E-06 0.335 -19 -1.3099943372E+00 3.823E-06 0.308 -20 -1.3099943427E+00 2.682E-06 0.282 -21 -1.3099943558E+00 1.990E-06 0.281 -22 -1.3099943545E+00 1.384E-06 0.255 -23 -1.3099943568E+00 8.877E-07 0.240 +1 -1.3100020047E+00 3.087E-01 0.930 +2 -1.3127141331E+00 2.197E-01 0.508 +3 -1.3100493267E+00 3.233E-02 0.434 +4 -1.3100122157E+00 2.130E-02 0.451 +5 -1.3099786456E+00 7.149E-03 0.449 +6 -1.3099720313E+00 5.065E-03 0.447 +7 -1.3099755471E+00 1.755E-03 0.431 +8 -1.3099784894E+00 1.195E-03 0.431 +9 -1.3099831568E+00 5.964E-04 0.421 +10 -1.3099893942E+00 3.054E-04 0.376 +11 -1.3099908190E+00 2.118E-04 0.417 +12 -1.3099929336E+00 1.004E-04 0.357 +13 -1.3099934605E+00 8.160E-05 0.363 +14 -1.3099936951E+00 4.998E-05 0.363 +15 -1.3099940139E+00 4.152E-05 0.365 +16 -1.3099942305E+00 3.385E-05 0.318 +17 -1.3099943151E+00 1.203E-05 0.321 +18 -1.3099943203E+00 6.686E-06 0.341 +19 -1.3099943359E+00 3.240E-06 0.292 +20 -1.3099943411E+00 2.464E-06 0.312 +21 -1.3099943565E+00 1.755E-06 0.293 +22 -1.3099943530E+00 1.243E-06 0.281 +23 -1.3099943569E+00 5.761E-07 0.271 Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3099943568E+00 (Ha/atom) -Total free energy : -6.5499717841E+00 (Ha) -Band structure energy : -2.8642220689E+00 (Ha) -Exchange correlation energy : -2.8926554727E+00 (Ha) +Free energy per atom : -1.3099943569E+00 (Ha/atom) +Total free energy : -6.5499717845E+00 (Ha) +Band structure energy : -2.8642185925E+00 (Ha) +Exchange correlation energy : -2.8926562971E+00 (Ha) Self and correction energy : -1.2979002574E+01 (Ha) --Entropy*kb*T : -3.4360032423E-13 (Ha) -Fermi level : -5.1011288142E-02 (Ha) -RMS force : 1.7502147558E-04 (Ha/Bohr) -Maximum force : 2.1877390516E-04 (Ha/Bohr) +-Entropy*kb*T : -3.4361108011E-13 (Ha) +Fermi level : -5.1009292525E-02 (Ha) +RMS force : 1.7487740866E-04 (Ha/Bohr) +Maximum force : 2.1860397663E-04 (Ha/Bohr) Time for force calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.934 sec +Total walltime : 9.634 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4/standard/SiH4.refstatic b/tests/SiH4/standard/SiH4.refstatic index 5462a858..9519036c 100644 --- a/tests/SiH4/standard/SiH4.refstatic +++ b/tests/SiH4/standard/SiH4.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.4292420860 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.4292420860 -Total free energy (Ha): -6.549971784100705E+00 +Total free energy (Ha): -6.549971784537183E+00 Atomic forces (Ha/Bohr): - -7.7303799679E-09 -3.2184446713E-08 1.6389326831E-08 - -1.2630384751E-04 -1.2630032635E-04 -1.2631369038E-04 - 1.2630999296E-04 1.2630967039E-04 -1.2630785576E-04 - 1.2630246358E-04 -1.2629487156E-04 1.2630024460E-04 - -1.2630087865E-04 1.2631771197E-04 1.2630491221E-04 + -8.1243874744E-09 -3.1792617056E-08 3.6871528895E-09 + -1.2619816189E-04 -1.2619020182E-04 -1.2619417334E-04 + 1.2621063002E-04 1.2621180149E-04 -1.2621076274E-04 + 1.2620042514E-04 -1.2619661166E-04 1.2619145161E-04 + -1.2620476888E-04 1.2620680461E-04 1.2620979732E-04 diff --git a/tests/SiH4_quick/high_accuracy/SiH4_quick.refout b/tests/SiH4_quick/high_accuracy/SiH4_quick.refout index a29fe2ab..68e029e9 100644 --- a/tests/SiH4_quick/high_accuracy/SiH4_quick.refout +++ b/tests/SiH4_quick/high_accuracy/SiH4_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:11:00 2023 * +* Start time: Mon Jun 24 20:10:57 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -90,44 +90,45 @@ Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 15.38 MB Estimated memory per processor : 164.11 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3152860291E+00 3.107E-01 0.059 -2 -1.3131344824E+00 2.196E-01 0.035 -3 -1.3103771540E+00 3.048E-02 0.009 -4 -1.3103672600E+00 1.237E-02 0.010 -5 -1.3103637667E+00 5.862E-03 0.009 -6 -1.3103733646E+00 1.451E-03 0.008 -7 -1.3103772686E+00 8.395E-04 0.010 -8 -1.3103796826E+00 2.810E-04 0.009 -9 -1.3103807641E+00 1.426E-04 0.007 -10 -1.3103813161E+00 9.512E-05 0.008 -11 -1.3103813676E+00 2.383E-05 0.007 -12 -1.3103813706E+00 1.536E-05 0.008 -13 -1.3103813797E+00 5.100E-06 0.006 -14 -1.3103813747E+00 2.210E-06 0.006 -15 -1.3103813831E+00 1.034E-06 0.006 -16 -1.3103813822E+00 6.363E-07 0.005 +1 -1.3152808618E+00 3.107E-01 0.086 +2 -1.3131341803E+00 2.196E-01 0.010 +3 -1.3103771575E+00 3.048E-02 0.025 +4 -1.3103671568E+00 1.234E-02 0.011 +5 -1.3103637693E+00 5.860E-03 0.008 +6 -1.3103733642E+00 1.450E-03 0.008 +7 -1.3103772797E+00 8.367E-04 0.007 +8 -1.3103796735E+00 2.812E-04 0.007 +9 -1.3103807646E+00 1.423E-04 0.007 +10 -1.3103813159E+00 9.510E-05 0.008 +11 -1.3103813674E+00 2.385E-05 0.007 +12 -1.3103813705E+00 1.535E-05 0.007 +13 -1.3103813797E+00 5.125E-06 0.006 +14 -1.3103813748E+00 2.210E-06 0.005 +15 -1.3103813831E+00 1.036E-06 0.005 +16 -1.3103813824E+00 6.273E-07 0.005 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3103813822E+00 (Ha/atom) -Total free energy : -6.5519069111E+00 (Ha) -Band structure energy : -2.8488346482E+00 (Ha) -Exchange correlation energy : -2.8990417031E+00 (Ha) +Free energy per atom : -1.3103813824E+00 (Ha/atom) +Total free energy : -6.5519069119E+00 (Ha) +Band structure energy : -2.8488346513E+00 (Ha) +Exchange correlation energy : -2.8990416930E+00 (Ha) Self and correction energy : -1.2809760104E+01 (Ha) --Entropy*kb*T : -3.8093739442E-07 (Ha) -Fermi level : -2.8675191849E-01 (Ha) -RMS force : 5.9510735184E-03 (Ha/Bohr) -Maximum force : 7.4388376878E-03 (Ha/Bohr) -Time for force calculation : 0.003 (sec) +-Entropy*kb*T : -3.8093739443E-07 (Ha) +Fermi level : -2.8675191869E-01 (Ha) +RMS force : 5.9510742680E-03 (Ha/Bohr) +Maximum force : 7.4388386834E-03 (Ha/Bohr) +Time for force calculation : 0.002 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.314 sec +Total walltime : 0.380 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic b/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic index c529e582..e5b2411c 100644 --- a/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic +++ b/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.3748129215 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.3748129215 -Total free energy (Ha): -6.551906911128284E+00 +Total free energy (Ha): -6.551906911883406E+00 Atomic forces (Ha/Bohr): - -1.7306690941E-08 -3.1236239221E-09 7.9875201816E-09 - -4.2948096385E-03 -4.2948148606E-03 -4.2948190163E-03 - 4.2948179830E-03 4.2948132228E-03 -4.2948136186E-03 - 4.2948191251E-03 -4.2948139876E-03 4.2948111347E-03 - -4.2948101630E-03 4.2948187491E-03 4.2948135127E-03 + -1.7493135435E-08 -3.1642305357E-09 8.0887789438E-09 + -4.2948100966E-03 -4.2948153704E-03 -4.2948195246E-03 + 4.2948185842E-03 4.2948137923E-03 -4.2948141725E-03 + 4.2948196167E-03 -4.2948145055E-03 4.2948116306E-03 + -4.2948106112E-03 4.2948192479E-03 4.2948139777E-03 diff --git a/tests/SiH4_quick/standard/SiH4_quick.refout b/tests/SiH4_quick/standard/SiH4_quick.refout index 2c7a8d6d..2eb35a21 100644 --- a/tests/SiH4_quick/standard/SiH4_quick.refout +++ b/tests/SiH4_quick/standard/SiH4_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:36 2023 * +* Start time: Mon Jun 24 19:45:48 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -90,44 +90,45 @@ Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 15.42 MB Estimated memory per processor : 329.02 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3152166202E+00 3.112E-01 0.037 -2 -1.3131277018E+00 2.197E-01 0.010 -3 -1.3103789453E+00 3.067E-02 0.010 -4 -1.3103657765E+00 1.638E-02 0.012 -5 -1.3103642005E+00 5.819E-03 0.010 -6 -1.3103726102E+00 2.407E-03 0.008 -7 -1.3103748895E+00 1.189E-03 0.008 -8 -1.3103796883E+00 2.732E-04 0.008 -9 -1.3103803829E+00 2.131E-04 0.008 -10 -1.3103812538E+00 9.392E-05 0.008 -11 -1.3103813598E+00 2.053E-05 0.007 -12 -1.3103813736E+00 1.339E-05 0.007 -13 -1.3103813804E+00 3.660E-06 0.007 -14 -1.3103813744E+00 2.625E-06 0.006 -15 -1.3103813707E+00 1.620E-06 0.006 -16 -1.3103813874E+00 3.978E-07 0.006 +1 -1.3152116083E+00 3.112E-01 0.033 +2 -1.3131274762E+00 2.197E-01 0.009 +3 -1.3103789694E+00 3.067E-02 0.010 +4 -1.3103657277E+00 1.637E-02 0.009 +5 -1.3103641974E+00 5.819E-03 0.009 +6 -1.3103726121E+00 2.402E-03 0.008 +7 -1.3103748872E+00 1.188E-03 0.008 +8 -1.3103796802E+00 2.731E-04 0.008 +9 -1.3103803809E+00 2.130E-04 0.008 +10 -1.3103812538E+00 9.406E-05 0.008 +11 -1.3103813595E+00 2.055E-05 0.007 +12 -1.3103813735E+00 1.338E-05 0.007 +13 -1.3103813806E+00 3.665E-06 0.007 +14 -1.3103813685E+00 2.628E-06 0.007 +15 -1.3103813688E+00 1.592E-06 0.006 +16 -1.3103813852E+00 4.482E-07 0.006 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3103813874E+00 (Ha/atom) -Total free energy : -6.5519069370E+00 (Ha) -Band structure energy : -2.8488352967E+00 (Ha) -Exchange correlation energy : -2.8990413030E+00 (Ha) +Free energy per atom : -1.3103813852E+00 (Ha/atom) +Total free energy : -6.5519069260E+00 (Ha) +Band structure energy : -2.8488352724E+00 (Ha) +Exchange correlation energy : -2.8990413143E+00 (Ha) Self and correction energy : -1.2809760104E+01 (Ha) --Entropy*kb*T : -3.8093739455E-07 (Ha) -Fermi level : -2.8675199881E-01 (Ha) -RMS force : 5.9510687938E-03 (Ha/Bohr) -Maximum force : 7.4388391633E-03 (Ha/Bohr) +-Entropy*kb*T : -3.8093739456E-07 (Ha) +Fermi level : -2.8675199360E-01 (Ha) +RMS force : 5.9510973922E-03 (Ha/Bohr) +Maximum force : 7.4388705680E-03 (Ha/Bohr) Time for force calculation : 0.003 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.209 sec +Total walltime : 0.291 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4_quick/standard/SiH4_quick.refstatic b/tests/SiH4_quick/standard/SiH4_quick.refstatic index 0a553d0e..8d209f0c 100644 --- a/tests/SiH4_quick/standard/SiH4_quick.refstatic +++ b/tests/SiH4_quick/standard/SiH4_quick.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.3748129215 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.3748129215 -Total free energy (Ha): -6.551906936958119E+00 +Total free energy (Ha): -6.551906926014902E+00 Atomic forces (Ha/Bohr): - -8.5019592637E-09 6.7893095576E-09 -4.4999294457E-09 - -4.2948134042E-03 -4.2948112888E-03 -4.2948133289E-03 - 4.2948231918E-03 4.2948146643E-03 -4.2948095241E-03 - 4.2948058956E-03 -4.2948157455E-03 4.2948141604E-03 - -4.2948071811E-03 4.2948055808E-03 4.2948131925E-03 + -4.5686196347E-09 1.3923830129E-08 -7.7913182232E-09 + -4.2948343385E-03 -4.2948313158E-03 -4.2948330914E-03 + 4.2948402977E-03 4.2948321608E-03 -4.2948280341E-03 + 4.2948270757E-03 -4.2948387729E-03 4.2948359259E-03 + -4.2948284663E-03 4.2948240041E-03 4.2948329908E-03 diff --git a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout index 0236e2dd..7939194b 100644 --- a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout +++ b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:50:01 2023 * +* Start time: Mon Jun 24 20:05:05 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,24 +97,25 @@ Pseudocharge radii of atom type 2 : 7.00 7.00 6.96 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.60 GB Estimated memory per processor : 17.05 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.3586422929E+01 1.031E-01 3.230 -2 -4.3562329886E+01 3.637E-02 0.545 -3 -4.3558946863E+01 2.317E-02 0.525 -4 -4.3558600030E+01 7.588E-03 0.551 -5 -4.3558528859E+01 3.494E-03 0.530 -6 -4.3558535677E+01 1.057E-03 0.539 -7 -4.3558542510E+01 3.175E-04 0.530 -8 -4.3558543231E+01 1.886E-04 0.535 -9 -4.3558543703E+01 1.131E-04 0.536 -10 -4.3558543945E+01 2.511E-05 0.526 -11 -4.3558543988E+01 1.282E-05 0.523 -12 -4.3558543997E+01 4.329E-06 0.531 -13 -4.3558544000E+01 3.155E-06 0.537 -14 -4.3558544003E+01 6.135E-07 0.527 +1 -4.3586422929E+01 1.031E-01 2.140 +2 -4.3562329886E+01 3.637E-02 0.474 +3 -4.3558946863E+01 2.317E-02 0.429 +4 -4.3558600030E+01 7.588E-03 0.532 +5 -4.3558528859E+01 3.494E-03 0.526 +6 -4.3558535677E+01 1.057E-03 0.530 +7 -4.3558542510E+01 3.175E-04 0.503 +8 -4.3558543231E+01 1.886E-04 0.524 +9 -4.3558543703E+01 1.131E-04 0.514 +10 -4.3558543945E+01 2.511E-05 0.421 +11 -4.3558543988E+01 1.282E-05 0.519 +12 -4.3558543997E+01 4.329E-06 0.516 +13 -4.3558544000E+01 3.155E-06 0.520 +14 -4.3558544003E+01 6.135E-07 0.522 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -129,14 +130,14 @@ Fermi level : 2.6329697786E-01 (Ha) DFT-D3 correction : -1.6286771082E-02 (Ha) RMS force : 6.3035195924E-04 (Ha/Bohr) Maximum force : 1.2606697001E-03 (Ha/Bohr) -Time for force calculation : 0.048 (sec) +Time for force calculation : 0.041 (sec) Pressure : -2.2671888915E-01 (GPa) Maximum stress : 5.4474340495E-01 (GPa) -Time for stress calculation : 0.072 (sec) +Time for stress calculation : 0.068 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.826 sec +Total walltime : 18.506 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout index 1bdb0e36..87a447e9 100644 --- a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout +++ b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:52:08 2023 * +* Start time: Mon Jun 24 19:43:44 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -97,25 +97,26 @@ Pseudocharge radii of atom type 2 : 7.61 7.61 7.42 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 257.85 MB Estimated memory per processor : 5.37 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.3590194166E+01 1.036E-01 0.546 -2 -4.3562480895E+01 3.594E-02 0.125 -3 -4.3559059725E+01 2.309E-02 0.148 -4 -4.3558679914E+01 7.023E-03 0.126 -5 -4.3558667715E+01 4.797E-03 0.145 -6 -4.3558638233E+01 1.415E-03 0.142 -7 -4.3558642038E+01 2.814E-04 0.135 -8 -4.3558642489E+01 1.834E-04 0.335 -9 -4.3558642928E+01 1.235E-04 0.465 -10 -4.3558643143E+01 2.568E-05 0.331 -11 -4.3558643163E+01 5.983E-06 0.404 -12 -4.3558643171E+01 4.284E-06 0.855 -13 -4.3558643182E+01 2.421E-06 0.227 -14 -4.3558643137E+01 1.245E-06 0.569 -15 -4.3558643169E+01 5.380E-07 0.345 +1 -4.3590194166E+01 1.036E-01 0.437 +2 -4.3562480895E+01 3.594E-02 0.107 +3 -4.3559059725E+01 2.309E-02 0.108 +4 -4.3558679914E+01 7.023E-03 0.109 +5 -4.3558667715E+01 4.797E-03 0.108 +6 -4.3558638233E+01 1.415E-03 0.107 +7 -4.3558642038E+01 2.814E-04 0.109 +8 -4.3558642489E+01 1.834E-04 0.105 +9 -4.3558642928E+01 1.235E-04 0.106 +10 -4.3558643143E+01 2.568E-05 0.106 +11 -4.3558643163E+01 5.983E-06 0.105 +12 -4.3558643171E+01 4.284E-06 0.106 +13 -4.3558643182E+01 2.421E-06 0.105 +14 -4.3558643137E+01 1.245E-06 0.105 +15 -4.3558643169E+01 5.380E-07 0.105 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -130,14 +131,14 @@ Fermi level : 1.7139474476E-01 (Ha) DFT-D3 correction : -1.6286771082E-02 (Ha) RMS force : 3.9620928245E-03 (Ha/Bohr) Maximum force : 6.7984658191E-03 (Ha/Bohr) -Time for force calculation : 0.584 (sec) +Time for force calculation : 0.025 (sec) Pressure : -4.7170124315E-01 (GPa) Maximum stress : 9.8979441194E-01 (GPa) -Time for stress calculation : 0.045 (sec) +Time for stress calculation : 0.043 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.999 sec +Total walltime : 2.486 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout index f02c4fc3..9d3d46e1 100644 --- a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout +++ b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:10:30 2023 * +* Start time: Mon Jun 24 20:10:27 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,28 +91,29 @@ Pseudocharge radii of atom type 2 : 6.57 6.49 6.49 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 959.83 MB Estimated memory per processor : 10.00 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0740115922E+02 8.026E-02 2.298 -2 -1.0726943188E+02 1.816E-01 0.741 -3 -1.0742204648E+02 1.200E-01 0.713 -4 -1.0744592127E+02 9.346E-02 0.703 -5 -1.0747554685E+02 4.630E-02 0.696 -6 -1.0748119996E+02 3.406E-02 0.694 -7 -1.0748659195E+02 7.872E-03 0.672 -8 -1.0748592246E+02 1.522E-02 0.670 -9 -1.0748658093E+02 8.311E-03 0.661 -10 -1.0748672318E+02 6.205E-03 0.651 -11 -1.0748680944E+02 3.970E-03 0.662 -12 -1.0748688087E+02 1.001E-03 0.659 -13 -1.0748688596E+02 2.123E-04 0.657 -14 -1.0748688620E+02 5.854E-05 0.605 -15 -1.0748688618E+02 1.155E-05 0.614 -16 -1.0748688619E+02 6.932E-06 0.575 -17 -1.0748688620E+02 4.510E-06 0.599 -18 -1.0748688620E+02 3.749E-07 0.596 +1 -1.0740115922E+02 8.026E-02 2.424 +2 -1.0726943188E+02 1.816E-01 0.738 +3 -1.0742204648E+02 1.200E-01 0.749 +4 -1.0744592127E+02 9.346E-02 0.719 +5 -1.0747554685E+02 4.630E-02 0.714 +6 -1.0748119996E+02 3.406E-02 0.733 +7 -1.0748659195E+02 7.872E-03 0.728 +8 -1.0748592246E+02 1.522E-02 0.698 +9 -1.0748658093E+02 8.311E-03 0.699 +10 -1.0748672318E+02 6.205E-03 0.704 +11 -1.0748680944E+02 3.970E-03 0.700 +12 -1.0748688087E+02 1.001E-03 0.681 +13 -1.0748688596E+02 2.123E-04 0.674 +14 -1.0748688620E+02 5.854E-05 0.669 +15 -1.0748688618E+02 1.155E-05 0.625 +16 -1.0748688619E+02 6.932E-06 0.622 +17 -1.0748688620E+02 4.510E-06 0.620 +18 -1.0748688620E+02 3.749E-07 0.605 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -122,18 +123,18 @@ Total free energy : -4.2994754481E+02 (Ha) Band structure energy : -4.5835653936E+01 (Ha) Exchange correlation energy : -5.4723458113E+01 (Ha) Self and correction energy : -5.9044556401E+02 (Ha) --Entropy*kb*T : -9.3956139641E-04 (Ha) +-Entropy*kb*T : -9.3956139643E-04 (Ha) Fermi level : 3.8658924217E-01 (Ha) -RMS force : 8.0939698487E-02 (Ha/Bohr) -Maximum force : 1.1389774638E-01 (Ha/Bohr) +RMS force : 8.0939698429E-02 (Ha/Bohr) +Maximum force : 1.1389774609E-01 (Ha/Bohr) Time for force calculation : 0.062 (sec) -Pressure : 4.7862715846E+00 (GPa) -Maximum stress : 4.9991751869E+01 (GPa) -Time for stress calculation : 0.112 (sec) +Pressure : 4.7862716076E+00 (GPa) +Maximum stress : 4.9991751897E+01 (GPa) +Time for stress calculation : 0.124 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.558 sec +Total walltime : 15.443 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic index ea227d5c..cd8c36b7 100644 --- a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic +++ b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -4.299475448114778E+02 +Total free energy (Ha): -4.299475448115663E+02 Atomic forces (Ha/Bohr): - 4.7460259301E-02 1.2733025106E-07 7.0682034370E-03 - -4.7460424861E-02 8.1324164290E-07 -7.0642573577E-03 - -3.6371828719E-02 -3.5773076851E-06 -1.0793417760E-01 - 3.6371994279E-02 2.6367357912E-06 1.0793023152E-01 + 4.7460259141E-02 1.2732589877E-07 7.0682033817E-03 + -4.7460424794E-02 8.1322584265E-07 -7.0642578222E-03 + -3.6371828996E-02 -3.5772574338E-06 -1.0793417719E-01 + 3.6371994649E-02 2.6367056924E-06 1.0793023163E-01 Stress (GPa): - 3.1737760380E+01 2.7212360024E-04 -8.5516002600E+00 - 2.7212360024E-04 3.8951767350E+00 -1.0449321496E-05 - -8.5516002600E+00 -1.0449321496E-05 -4.9991751869E+01 + 3.1737760358E+01 2.7211978157E-04 -8.5516002518E+00 + 2.7211978157E-04 3.8951767162E+00 -1.0448401713E-05 + -8.5516002518E+00 -1.0448401713E-05 -4.9991751897E+01 diff --git a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout index 2f992786..83f08fd5 100644 --- a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout +++ b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:13 2023 * +* Start time: Mon Jun 24 19:45:26 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -91,28 +91,29 @@ Pseudocharge radii of atom type 2 : 7.07 7.08 6.99 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 121.79 MB Estimated memory per processor : 2.54 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0740892184E+02 1.183E-01 0.497 -2 -1.0608513011E+02 4.237E-01 0.191 -3 -1.0741461866E+02 1.301E-01 0.146 +1 -1.0740892184E+02 1.183E-01 0.479 +2 -1.0608513011E+02 4.237E-01 0.143 +3 -1.0741461866E+02 1.301E-01 0.148 4 -1.0744702226E+02 8.853E-02 0.139 -5 -1.0747520603E+02 4.965E-02 0.138 -6 -1.0748394587E+02 2.362E-02 0.136 +5 -1.0747520603E+02 4.965E-02 0.142 +6 -1.0748394587E+02 2.362E-02 0.140 7 -1.0748530229E+02 1.721E-02 0.136 -8 -1.0748361929E+02 2.797E-02 0.135 -9 -1.0748461080E+02 2.265E-02 0.165 -10 -1.0748682072E+02 1.249E-03 0.135 +8 -1.0748361929E+02 2.797E-02 0.140 +9 -1.0748461080E+02 2.265E-02 0.138 +10 -1.0748682072E+02 1.249E-03 0.137 11 -1.0748676015E+02 4.074E-03 0.131 -12 -1.0748682548E+02 7.732E-04 0.135 -13 -1.0748682833E+02 2.465E-04 0.129 -14 -1.0748682859E+02 5.432E-05 0.125 -15 -1.0748682860E+02 2.934E-05 0.131 -16 -1.0748682859E+02 8.086E-06 0.120 -17 -1.0748682858E+02 5.416E-06 0.117 -18 -1.0748682858E+02 7.659E-07 0.118 +12 -1.0748682548E+02 7.732E-04 0.133 +13 -1.0748682833E+02 2.465E-04 0.133 +14 -1.0748682859E+02 5.432E-05 0.127 +15 -1.0748682860E+02 2.934E-05 0.122 +16 -1.0748682859E+02 8.086E-06 0.125 +17 -1.0748682858E+02 5.416E-06 0.116 +18 -1.0748682858E+02 7.660E-07 0.130 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -122,18 +123,18 @@ Total free energy : -4.2994731434E+02 (Ha) Band structure energy : -4.5835196662E+01 (Ha) Exchange correlation energy : -5.4723530220E+01 (Ha) Self and correction energy : -5.9044491546E+02 (Ha) --Entropy*kb*T : -9.4083158907E-04 (Ha) +-Entropy*kb*T : -9.4083158909E-04 (Ha) Fermi level : 3.8660364955E-01 (Ha) -RMS force : 8.0932492891E-02 (Ha/Bohr) -Maximum force : 1.1390397739E-01 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 4.8685797617E+00 (GPa) -Maximum stress : 5.0091905774E+01 (GPa) -Time for stress calculation : 0.071 (sec) +RMS force : 8.0932492886E-02 (Ha/Bohr) +Maximum force : 1.1390397741E-01 (Ha/Bohr) +Time for force calculation : 0.035 (sec) +Pressure : 4.8685797656E+00 (GPa) +Maximum stress : 5.0091905778E+01 (GPa) +Time for stress calculation : 0.072 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.133 sec +Total walltime : 3.154 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic index 920aec5a..a7c3eea0 100644 --- a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic +++ b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -4.299473143386378E+02 +Total free energy (Ha): -4.299473143386697E+02 Atomic forces (Ha/Bohr): - 4.7447786574E-02 2.7922779648E-07 7.0273776558E-03 - -4.7446051751E-02 1.5964752417E-07 -7.0368094450E-03 - -3.6346876303E-02 -1.6044193490E-06 -1.0794031001E-01 - 3.6345141480E-02 1.1655440284E-06 1.0794974180E-01 + 4.7447786592E-02 2.7922763542E-07 7.0273776526E-03 + -4.7446051777E-02 1.5964615793E-07 -7.0368095659E-03 + -3.6346876294E-02 -1.6044194559E-06 -1.0794030991E-01 + 3.6345141478E-02 1.1655456625E-06 1.0794974183E-01 Stress (GPa): - 3.1666137429E+01 4.9562667689E-05 -8.5343378704E+00 - 4.9562667689E-05 3.8200290605E+00 -1.4210792264E-05 - -8.5343378704E+00 -1.4210792264E-05 -5.0091905774E+01 + 3.1666137425E+01 4.9562593094E-05 -8.5343378700E+00 + 4.9562593094E-05 3.8200290557E+00 -1.4210935576E-05 + -8.5343378700E+00 -1.4210935576E-05 -5.0091905778E+01 diff --git a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd index c5e47045..e51108bb 100644 --- a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd +++ b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 1.68 +:MDTM: 1.79 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -3.0562347700E+01 @@ -72,7 +73,8 @@ Ti - Ti: 7.6164162982E+00 O - O: 4.8610942826E+00 Ti - O: 3.7882307251E+00 :MDSTEP: 2 -:MDTM: 1.14 +:MDTM: 1.32 +:TWIST: 0 :TEL: 800 :TIO: 809.197651803811 :TEN: -3.0562344551E+01 @@ -118,7 +120,8 @@ Ti - Ti: 7.6099446877E+00 O - O: 4.8598736226E+00 Ti - O: 3.7820394461E+00 :MDSTEP: 3 -:MDTM: 0.96 +:MDTM: 2.75 +:TWIST: 0 :TEL: 800 :TIO: 832.992055021634 :TEN: -3.0562339417E+01 @@ -165,6 +168,7 @@ O - O: 4.8607594712E+00 Ti - O: 3.7748159926E+00 :MDSTEP: 4 :MDTM: 0.74 +:TWIST: 0 :TEL: 800 :TIO: 871.316136340123 :TEN: -3.0562335405E+01 @@ -210,7 +214,8 @@ Ti - Ti: 7.5970365401E+00 O - O: 4.8637515714E+00 Ti - O: 3.7665612679E+00 :MDSTEP: 5 -:MDTM: 0.70 +:MDTM: 0.72 +:TWIST: 0 :TEL: 800 :TIO: 924.06680441351 :TEN: -3.0562335097E+01 diff --git a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout index 39120b0d..1636a9f1 100644 --- a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout +++ b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:51:42 2023 * +* Start time: Mon Jun 24 20:07:31 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -105,35 +105,36 @@ Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 173.58 MB Estimated memory per processor : 1.81 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0635674768E+01 1.617E-01 0.242 -2 -3.0566283559E+01 5.938E-02 0.059 -3 -3.0569512022E+01 1.498E-01 0.057 -4 -3.0568753588E+01 4.373E-02 0.056 -5 -3.0570300075E+01 4.847E-02 0.056 -6 -3.0566810703E+01 3.009E-02 0.056 -7 -3.0566811830E+01 3.077E-02 0.058 -8 -3.0566375795E+01 2.626E-02 0.056 -9 -3.0566199420E+01 2.353E-02 0.057 +1 -3.0635674768E+01 1.617E-01 0.200 +2 -3.0566283559E+01 5.938E-02 0.054 +3 -3.0569512022E+01 1.498E-01 0.055 +4 -3.0568753588E+01 4.373E-02 0.054 +5 -3.0570300075E+01 4.847E-02 0.052 +6 -3.0566810703E+01 3.009E-02 0.078 +7 -3.0566811830E+01 3.077E-02 0.054 +8 -3.0566375795E+01 2.626E-02 0.053 +9 -3.0566199420E+01 2.353E-02 0.055 10 -3.0565711924E+01 1.387E-02 0.054 -11 -3.0565613555E+01 1.046E-02 0.055 -12 -3.0565512941E+01 2.632E-03 0.057 +11 -3.0565613555E+01 1.046E-02 0.056 +12 -3.0565512941E+01 2.632E-03 0.054 13 -3.0565514016E+01 1.352E-03 0.054 -14 -3.0565514951E+01 1.199E-03 0.055 -15 -3.0565514212E+01 3.111E-04 0.053 -16 -3.0565514597E+01 5.168E-04 0.054 -17 -3.0565514474E+01 1.286E-04 0.053 -18 -3.0565514487E+01 1.180E-04 0.054 -19 -3.0565514505E+01 5.252E-05 0.053 -20 -3.0565514511E+01 1.367E-05 0.052 +14 -3.0565514951E+01 1.199E-03 0.054 +15 -3.0565514212E+01 3.111E-04 0.054 +16 -3.0565514597E+01 5.168E-04 0.053 +17 -3.0565514474E+01 1.286E-04 0.052 +18 -3.0565514487E+01 1.180E-04 0.053 +19 -3.0565514505E+01 5.252E-05 0.054 +20 -3.0565514511E+01 1.367E-05 0.050 21 -3.0565514518E+01 1.043E-05 0.052 -22 -3.0565514515E+01 4.412E-06 0.051 -23 -3.0565514509E+01 3.214E-06 0.052 -24 -3.0565514509E+01 1.896E-06 0.052 -25 -3.0565514512E+01 6.306E-07 0.051 +22 -3.0565514515E+01 4.412E-06 0.065 +23 -3.0565514509E+01 3.214E-06 0.057 +24 -3.0565514509E+01 1.896E-06 0.051 +25 -3.0565514512E+01 6.306E-07 0.049 Total number of SCF: 25 ==================================================================== Energy and force calculation @@ -147,33 +148,33 @@ Self and correction energy : -2.4025708192E+02 (Ha) Fermi level : 5.9636289314E-02 (Ha) RMS force : 3.2613207774E-02 (Ha/Bohr) Maximum force : 4.8920181934E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +Time for force calculation : 0.029 (sec) Pressure : -2.8442375728E+01 (GPa) Maximum stress : 3.7267575205E+01 (GPa) -Time for stress calculation : 0.047 (sec) -MD step time : 1.681 (sec) +Time for stress calculation : 0.046 (sec) +MD step time : 1.786 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0566383624E+01 1.824E-02 0.063 -2 -3.0565913947E+01 1.102E-02 0.057 -3 -3.0565701509E+01 7.743E-03 0.059 -4 -3.0565570816E+01 3.157E-03 0.085 -5 -3.0565556819E+01 1.813E-03 0.063 -6 -3.0565547902E+01 5.787E-04 0.058 -7 -3.0565547703E+01 3.311E-04 0.055 -8 -3.0565547658E+01 2.326E-04 0.055 +1 -3.0566383624E+01 1.824E-02 0.065 +2 -3.0565913947E+01 1.102E-02 0.055 +3 -3.0565701509E+01 7.743E-03 0.056 +4 -3.0565570816E+01 3.157E-03 0.054 +5 -3.0565556819E+01 1.813E-03 0.055 +6 -3.0565547902E+01 5.787E-04 0.055 +7 -3.0565547703E+01 3.311E-04 0.054 +8 -3.0565547658E+01 2.326E-04 0.053 9 -3.0565547682E+01 1.261E-04 0.053 -10 -3.0565547707E+01 8.176E-05 0.054 -11 -3.0565547745E+01 4.735E-05 0.054 -12 -3.0565547765E+01 1.539E-05 0.081 -13 -3.0565547765E+01 9.827E-06 0.052 -14 -3.0565547767E+01 5.570E-06 0.051 -15 -3.0565547766E+01 3.259E-06 0.052 -16 -3.0565547768E+01 1.470E-06 0.050 -17 -3.0565547764E+01 1.060E-06 0.050 -18 -3.0565547771E+01 5.815E-07 0.051 +10 -3.0565547707E+01 8.176E-05 0.053 +11 -3.0565547745E+01 4.735E-05 0.053 +12 -3.0565547765E+01 1.539E-05 0.051 +13 -3.0565547765E+01 9.827E-06 0.040 +14 -3.0565547767E+01 5.570E-06 0.049 +15 -3.0565547766E+01 3.259E-06 0.053 +16 -3.0565547768E+01 1.470E-06 0.051 +17 -3.0565547764E+01 1.060E-06 0.049 +18 -3.0565547771E+01 5.815E-07 0.048 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -187,31 +188,31 @@ Self and correction energy : -2.4025708469E+02 (Ha) Fermi level : 5.9623310223E-02 (Ha) RMS force : 3.4612316643E-02 (Ha/Bohr) Maximum force : 5.0213033618E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +Time for force calculation : 0.029 (sec) Pressure : -2.8431549093E+01 (GPa) Maximum stress : 3.7246528085E+01 (GPa) Time for stress calculation : 0.047 (sec) -MD step time : 1.144 (sec) +MD step time : 1.320 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0566487463E+01 1.848E-02 0.063 -2 -3.0566013707E+01 1.130E-02 0.058 -3 -3.0565800527E+01 8.077E-03 0.056 +1 -3.0566487463E+01 1.848E-02 0.064 +2 -3.0566013707E+01 1.130E-02 0.056 +3 -3.0565800527E+01 8.077E-03 0.055 4 -3.0565659817E+01 3.166E-03 0.055 5 -3.0565645965E+01 1.845E-03 0.055 6 -3.0565637035E+01 6.306E-04 0.054 -7 -3.0565636847E+01 4.216E-04 0.053 -8 -3.0565636727E+01 2.636E-04 0.054 -9 -3.0565636736E+01 1.075E-04 0.055 -10 -3.0565636792E+01 6.449E-05 0.054 -11 -3.0565636824E+01 2.296E-05 0.053 -12 -3.0565636828E+01 1.223E-05 0.051 -13 -3.0565636829E+01 9.156E-06 0.051 -14 -3.0565636831E+01 3.284E-06 0.051 -15 -3.0565636831E+01 1.921E-06 0.052 -16 -3.0565636828E+01 9.638E-07 0.050 +7 -3.0565636847E+01 4.216E-04 0.054 +8 -3.0565636727E+01 2.636E-04 0.055 +9 -3.0565636736E+01 1.075E-04 0.053 +10 -3.0565636792E+01 6.449E-05 0.052 +11 -3.0565636824E+01 2.296E-05 0.052 +12 -3.0565636828E+01 1.223E-05 0.039 +13 -3.0565636829E+01 9.156E-06 0.049 +14 -3.0565636831E+01 3.284E-06 0.047 +15 -3.0565636831E+01 1.921E-06 0.047 +16 -3.0565636828E+01 9.638E-07 0.046 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -225,25 +226,25 @@ Self and correction energy : -2.4025708229E+02 (Ha) Fermi level : 5.9591646065E-02 (Ha) RMS force : 3.6631628216E-02 (Ha/Bohr) Maximum force : 5.1646742715E-02 (Ha/Bohr) -Time for force calculation : 0.029 (sec) +Time for force calculation : 0.033 (sec) Pressure : -2.8408778792E+01 (GPa) Maximum stress : 3.7196534826E+01 (GPa) -Time for stress calculation : 0.047 (sec) -MD step time : 0.963 (sec) +Time for stress calculation : 0.046 (sec) +MD step time : 2.765 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0565697750E+01 3.423E-04 0.057 -2 -3.0565774460E+01 2.900E-04 0.051 -3 -3.0565780117E+01 1.529E-04 0.051 -4 -3.0565782114E+01 1.144E-04 0.081 -5 -3.0565784000E+01 6.626E-05 0.051 -6 -3.0565784485E+01 2.057E-05 0.050 -7 -3.0565784501E+01 1.367E-05 0.053 -8 -3.0565784530E+01 8.953E-06 0.051 -9 -3.0565784509E+01 3.880E-06 0.050 -10 -3.0565784522E+01 2.957E-06 0.050 +1 -3.0565697750E+01 3.423E-04 0.056 +2 -3.0565774460E+01 2.900E-04 0.049 +3 -3.0565780117E+01 1.529E-04 0.049 +4 -3.0565782114E+01 1.144E-04 0.048 +5 -3.0565784000E+01 6.626E-05 0.049 +6 -3.0565784485E+01 2.057E-05 0.061 +7 -3.0565784501E+01 1.367E-05 0.050 +8 -3.0565784530E+01 8.953E-06 0.049 +9 -3.0565784509E+01 3.880E-06 0.048 +10 -3.0565784522E+01 2.957E-06 0.048 11 -3.0565784511E+01 1.872E-06 0.050 12 -3.0565784523E+01 9.497E-07 0.050 Total number of SCF: 12 @@ -259,27 +260,27 @@ Self and correction energy : -2.4025707982E+02 (Ha) Fermi level : 5.9542038464E-02 (Ha) RMS force : 3.8630150416E-02 (Ha/Bohr) Maximum force : 5.3156511705E-02 (Ha/Bohr) -Time for force calculation : 0.029 (sec) +Time for force calculation : 0.028 (sec) Pressure : -2.8373568438E+01 (GPa) Maximum stress : 3.7117621342E+01 (GPa) -Time for stress calculation : 0.047 (sec) -MD step time : 0.743 (sec) +Time for stress calculation : 0.046 (sec) +MD step time : 0.748 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0565900827E+01 3.595E-04 0.056 +1 -3.0565900827E+01 3.595E-04 0.057 2 -3.0565982458E+01 3.154E-04 0.050 -3 -3.0565988308E+01 1.584E-04 0.049 -4 -3.0565990444E+01 1.183E-04 0.052 +3 -3.0565988308E+01 1.584E-04 0.050 +4 -3.0565990444E+01 1.183E-04 0.051 5 -3.0565992356E+01 7.304E-05 0.051 -6 -3.0565992993E+01 2.203E-05 0.050 +6 -3.0565992993E+01 2.203E-05 0.049 7 -3.0565993019E+01 1.466E-05 0.049 -8 -3.0565993040E+01 9.314E-06 0.050 -9 -3.0565993021E+01 4.473E-06 0.050 -10 -3.0565993025E+01 3.392E-06 0.050 -11 -3.0565993034E+01 1.836E-06 0.050 -12 -3.0565993028E+01 9.426E-07 0.048 +8 -3.0565993040E+01 9.314E-06 0.051 +9 -3.0565993021E+01 4.473E-06 0.056 +10 -3.0565993025E+01 3.392E-06 0.048 +11 -3.0565993034E+01 1.836E-06 0.049 +12 -3.0565993028E+01 9.426E-07 0.049 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -296,12 +297,12 @@ Maximum force : 5.4669545204E-02 (Ha/Bohr) Time for force calculation : 0.029 (sec) Pressure : -2.8324740313E+01 (GPa) Maximum stress : 3.7009188149E+01 (GPa) -Time for stress calculation : 0.048 (sec) -MD step time : 0.701 (sec) +Time for stress calculation : 0.047 (sec) +MD step time : 0.727 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.347 sec +Total walltime : 9.550 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd index 2120579e..bc5cd574 100644 --- a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd +++ b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd @@ -26,7 +26,8 @@ :MDSTEP: 1 -:MDTM: 0.52 +:MDTM: 0.50 +:TWIST: 0 :TEL: 800 :TIO: 800 :TEN: -3.0567822077E+01 @@ -72,7 +73,8 @@ Ti - Ti: 7.6164162982E+00 O - O: 4.8610942826E+00 Ti - O: 3.7882307251E+00 :MDSTEP: 2 -:MDTM: 0.32 +:MDTM: 0.34 +:TWIST: 0 :TEL: 800 :TIO: 813.470330960031 :TEN: -3.0567763735E+01 @@ -118,7 +120,8 @@ Ti - Ti: 7.6099446901E+00 O - O: 4.8600463053E+00 Ti - O: 3.7819531306E+00 :MDSTEP: 3 -:MDTM: 0.31 +:MDTM: 0.33 +:TWIST: 0 :TEL: 800 :TIO: 849.402643795726 :TEN: -3.0567610946E+01 @@ -164,7 +167,8 @@ Ti - Ti: 7.6034830223E+00 O - O: 4.8614420932E+00 Ti - O: 3.7744690765E+00 :MDSTEP: 4 -:MDTM: 0.23 +:MDTM: 0.25 +:TWIST: 0 :TEL: 800 :TIO: 907.549720833392 :TEN: -3.0567380900E+01 @@ -210,7 +214,8 @@ Ti - Ti: 7.5970343345E+00 O - O: 4.8652768413E+00 Ti - O: 3.7657727467E+00 :MDSTEP: 5 -:MDTM: 0.23 +:MDTM: 0.24 +:TWIST: 0 :TEL: 800 :TIO: 987.427305593634 :TEN: -3.0567100065E+01 diff --git a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout index 4c763936..39eeaa99 100644 --- a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout +++ b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:53:07 2023 * +* Start time: Mon Jun 24 19:44:39 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -105,15 +105,16 @@ Pseudocharge radii of atom type 2 : 8.12 8.12 8.12 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 35.88 MB Estimated memory per processor : 765.43 kB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0655358724E+01 1.687E-01 0.111 -2 -3.0574178817E+01 5.053E-02 0.016 +1 -3.0655358724E+01 1.687E-01 0.082 +2 -3.0574178817E+01 5.053E-02 0.017 3 -3.0571863176E+01 4.980E-02 0.016 -4 -3.0574897638E+01 4.503E-02 0.016 -5 -3.0570901553E+01 1.313E-02 0.016 +4 -3.0574897638E+01 4.503E-02 0.015 +5 -3.0570901553E+01 1.313E-02 0.015 6 -3.0571087822E+01 1.505E-02 0.015 7 -3.0570964905E+01 8.802E-03 0.015 8 -3.0570932991E+01 3.460E-03 0.015 @@ -125,10 +126,10 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 14 -3.0570988813E+01 1.252E-04 0.014 15 -3.0570988865E+01 4.371E-05 0.014 16 -3.0570988875E+01 3.011E-05 0.014 -17 -3.0570988876E+01 1.263E-05 0.013 +17 -3.0570988876E+01 1.263E-05 0.014 18 -3.0570988889E+01 6.343E-06 0.013 -19 -3.0570988892E+01 4.519E-06 0.014 -20 -3.0570988890E+01 2.939E-06 0.013 +19 -3.0570988892E+01 4.519E-06 0.015 +20 -3.0570988890E+01 2.939E-06 0.014 21 -3.0570988886E+01 1.409E-06 0.013 22 -3.0570988888E+01 7.079E-07 0.013 Total number of SCF: 22 @@ -144,19 +145,19 @@ Self and correction energy : -2.4026842339E+02 (Ha) Fermi level : 5.9846270199E-02 (Ha) RMS force : 3.8069216265E-02 (Ha/Bohr) Maximum force : 5.7104346704E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +Time for force calculation : 0.023 (sec) Pressure : -3.1322429253E+01 (GPa) Maximum stress : 3.9557055746E+01 (GPa) -Time for stress calculation : 0.042 (sec) -MD step time : 0.515 (sec) +Time for stress calculation : 0.040 (sec) +MD step time : 0.505 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0571855900E+01 1.819E-02 0.018 -2 -3.0571355352E+01 1.113E-02 0.016 +1 -3.0571855900E+01 1.819E-02 0.017 +2 -3.0571355352E+01 1.113E-02 0.015 3 -3.0571136062E+01 7.663E-03 0.015 -4 -3.0571005720E+01 3.094E-03 0.015 +4 -3.0571005720E+01 3.094E-03 0.017 5 -3.0570992575E+01 1.803E-03 0.015 6 -3.0570984147E+01 5.915E-04 0.015 7 -3.0570983747E+01 3.285E-04 0.014 @@ -169,7 +170,7 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 14 -3.0570983866E+01 5.329E-06 0.013 15 -3.0570983867E+01 3.099E-06 0.013 16 -3.0570983866E+01 2.244E-06 0.013 -17 -3.0570983869E+01 9.107E-07 0.013 +17 -3.0570983869E+01 9.107E-07 0.012 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -183,25 +184,25 @@ Self and correction energy : -2.4026798257E+02 (Ha) Fermi level : 5.9828671209E-02 (Ha) RMS force : 4.0639101794E-02 (Ha/Bohr) Maximum force : 5.9164866630E-02 (Ha/Bohr) -Time for force calculation : 0.023 (sec) +Time for force calculation : 0.022 (sec) Pressure : -3.1303860186E+01 (GPa) Maximum stress : 3.9526325300E+01 (GPa) -Time for stress calculation : 0.040 (sec) -MD step time : 0.321 (sec) +Time for stress calculation : 0.039 (sec) +MD step time : 0.341 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0571871061E+01 1.860E-02 0.018 +1 -3.0571871061E+01 1.860E-02 0.017 2 -3.0571360593E+01 1.150E-02 0.015 -3 -3.0571139884E+01 8.089E-03 0.015 +3 -3.0571139884E+01 8.089E-03 0.014 4 -3.0570996176E+01 3.175E-03 0.014 5 -3.0570982368E+01 1.850E-03 0.014 6 -3.0570973625E+01 6.361E-04 0.014 7 -3.0570973249E+01 3.731E-04 0.014 8 -3.0570973179E+01 2.593E-04 0.014 9 -3.0570973220E+01 1.267E-04 0.014 -10 -3.0570973259E+01 8.027E-05 0.015 +10 -3.0570973259E+01 8.027E-05 0.014 11 -3.0570973289E+01 5.539E-05 0.014 12 -3.0570973318E+01 1.387E-05 0.013 13 -3.0570973317E+01 1.014E-05 0.013 @@ -222,11 +223,11 @@ Self and correction energy : -2.4026678628E+02 (Ha) Fermi level : 5.9784861483E-02 (Ha) RMS force : 4.3374288822E-02 (Ha/Bohr) Maximum force : 6.1842699781E-02 (Ha/Bohr) -Time for force calculation : 0.024 (sec) +Time for force calculation : 0.022 (sec) Pressure : -3.1258373441E+01 (GPa) Maximum stress : 3.9448677964E+01 (GPa) -Time for stress calculation : 0.041 (sec) -MD step time : 0.316 (sec) +Time for stress calculation : 0.039 (sec) +MD step time : 0.334 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== @@ -239,7 +240,7 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 6 -3.0570973453E+01 2.258E-05 0.013 7 -3.0570973450E+01 1.318E-05 0.013 8 -3.0570973451E+01 6.684E-06 0.013 -9 -3.0570973451E+01 3.918E-06 0.012 +9 -3.0570973451E+01 3.918E-06 0.013 10 -3.0570973451E+01 2.975E-06 0.012 11 -3.0570973448E+01 1.428E-06 0.012 12 -3.0570973449E+01 6.934E-07 0.012 @@ -256,27 +257,27 @@ Self and correction energy : -2.4026494073E+02 (Ha) Fermi level : 5.9715947086E-02 (Ha) RMS force : 4.6138808447E-02 (Ha/Bohr) Maximum force : 6.4673269552E-02 (Ha/Bohr) -Time for force calculation : 0.023 (sec) +Time for force calculation : 0.022 (sec) Pressure : -3.1186851528E+01 (GPa) Maximum stress : 3.9325525761E+01 (GPa) -Time for stress calculation : 0.040 (sec) -MD step time : 0.230 (sec) +Time for stress calculation : 0.039 (sec) +MD step time : 0.250 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0570948987E+01 3.263E-04 0.015 -2 -3.0571004066E+01 2.639E-04 0.013 +1 -3.0570948987E+01 3.263E-04 0.014 +2 -3.0571004066E+01 2.639E-04 0.012 3 -3.0571006856E+01 1.515E-04 0.013 4 -3.0571007903E+01 1.064E-04 0.013 -5 -3.0571008699E+01 5.581E-05 0.014 +5 -3.0571008699E+01 5.581E-05 0.013 6 -3.0571008809E+01 1.841E-05 0.013 7 -3.0571008808E+01 1.088E-05 0.013 8 -3.0571008813E+01 6.581E-06 0.013 9 -3.0571008811E+01 3.859E-06 0.012 -10 -3.0571008812E+01 2.816E-06 0.013 +10 -3.0571008812E+01 2.816E-06 0.012 11 -3.0571008813E+01 1.106E-06 0.012 -12 -3.0571008810E+01 6.218E-07 0.012 +12 -3.0571008810E+01 6.218E-07 0.014 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -290,15 +291,15 @@ Self and correction energy : -2.4026258690E+02 (Ha) Fermi level : 5.9621959274E-02 (Ha) RMS force : 4.8783678678E-02 (Ha/Bohr) Maximum force : 6.7136054803E-02 (Ha/Bohr) -Time for force calculation : 0.023 (sec) +Time for force calculation : 0.022 (sec) Pressure : -3.1089817200E+01 (GPa) Maximum stress : 3.9158186693E+01 (GPa) -Time for stress calculation : 0.041 (sec) -MD step time : 0.231 (sec) +Time for stress calculation : 0.039 (sec) +MD step time : 0.248 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.665 sec +Total walltime : 1.728 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout index 85078a84..c3cc7ba5 100644 --- a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout +++ b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:31:39 2023 * +* Start time: Mon Jun 24 20:04:41 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,48 +83,49 @@ Pseudocharge radii of atom type 2 : 6.50 0.05 6.50 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 8.59 GB Estimated memory per processor : 91.65 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2636300065E+01 6.424E-02 49.861 -2 -3.2674306453E+01 4.105E-02 13.274 -3 -3.2680577902E+01 3.254E-02 13.728 -4 -3.2682040957E+01 1.395E-02 13.176 -5 -3.2682277321E+01 7.675E-03 13.048 -6 -3.2682375184E+01 5.238E-03 12.985 -7 -3.2682395389E+01 3.226E-03 13.206 -8 -3.2682412387E+01 1.527E-03 12.843 -9 -3.2682413806E+01 7.221E-04 12.847 -10 -3.2682415703E+01 1.753E-04 12.637 -11 -3.2682415768E+01 1.558E-04 12.720 -12 -3.2682416008E+01 5.390E-05 12.933 -13 -3.2682415973E+01 2.109E-05 12.512 -14 -3.2682416011E+01 1.236E-05 12.437 -15 -3.2682415853E+01 4.421E-06 12.271 -16 -3.2682415807E+01 1.515E-06 12.231 -17 -3.2682415842E+01 4.955E-07 12.233 +1 -3.2636341106E+01 6.439E-02 49.711 +2 -3.2674316881E+01 4.118E-02 12.370 +3 -3.2680575263E+01 3.265E-02 13.225 +4 -3.2682043212E+01 1.386E-02 12.834 +5 -3.2682278113E+01 7.614E-03 12.298 +6 -3.2682375741E+01 5.167E-03 14.509 +7 -3.2682395923E+01 3.202E-03 12.931 +8 -3.2682412348E+01 1.503E-03 12.025 +9 -3.2682413809E+01 7.146E-04 12.301 +10 -3.2682415705E+01 1.738E-04 12.636 +11 -3.2682415768E+01 1.552E-04 12.665 +12 -3.2682416008E+01 5.209E-05 12.524 +13 -3.2682415978E+01 2.078E-05 12.394 +14 -3.2682416011E+01 1.258E-05 12.454 +15 -3.2682415854E+01 4.792E-06 12.172 +16 -3.2682415812E+01 1.545E-06 12.332 +17 -3.2682415904E+01 5.546E-07 12.114 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2682415842E+01 (Ha/atom) -Total free energy : -1.9609449505E+02 (Ha) -Band structure energy : -4.6712003300E+01 (Ha) -Exchange correlation energy : -4.6034007197E+01 (Ha) +Free energy per atom : -3.2682415904E+01 (Ha/atom) +Total free energy : -1.9609449542E+02 (Ha) +Band structure energy : -4.6711997678E+01 (Ha) +Exchange correlation energy : -4.6034006700E+01 (Ha) Self and correction energy : -3.5434326045E+02 (Ha) --Entropy*kb*T : -3.1456620612E-10 (Ha) -Fermi level : -1.5365366969E-01 (Ha) -RMS force : 1.0617525533E-02 (Ha/Bohr) -Maximum force : 1.1837571752E-02 (Ha/Bohr) -Time for force calculation : 0.662 (sec) -Maximum stress : 5.6865781836E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.5856033554E+03 (GPa) -Time for stress calculation : 0.517 (sec) +-Entropy*kb*T : -3.1456620840E-10 (Ha) +Fermi level : -1.5365354536E-01 (Ha) +RMS force : 1.0617056099E-02 (Ha/Bohr) +Maximum force : 1.1836929944E-02 (Ha/Bohr) +Time for force calculation : 0.670 (sec) +Maximum stress : 5.6865550758E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 5.5855806578E+03 (GPa) +Time for stress calculation : 0.515 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 260.483 sec +Total walltime : 269.049 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic index e3cb20bd..75f64f77 100644 --- a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic +++ b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of S: 3.7793553075 0.8333330000 0.5000000000 3.9780967925 0.3333330000 0.0000000000 3.9780967925 0.8333330000 0.5000000000 -Total free energy (Ha): -1.960944950505659E+02 +Total free energy (Ha): -1.960944954249964E+02 Atomic forces (Ha/Bohr): - -1.0861903993E-03 8.2399341681E-03 1.1076565723E-06 - -1.4338443971E-03 8.1859089442E-03 -9.7411213496E-07 - 1.1479074490E-02 -2.8606346509E-03 -2.8478490116E-08 - 1.1603487346E-02 -2.3424744195E-03 -8.3383890280E-08 - -1.0437637470E-02 -5.3078281488E-03 1.9331670137E-07 - -1.0186275053E-02 -5.7679762116E-03 -2.1499875834E-07 + -1.0867636618E-03 8.2398090248E-03 1.0074562691E-06 + -1.4347133107E-03 8.1859624764E-03 -8.6971773598E-07 + 1.1478242000E-02 -2.8607063078E-03 -9.8452152679E-08 + 1.1602822950E-02 -2.3425221646E-03 -2.9989816095E-08 + -1.0436635392E-02 -5.3078806014E-03 1.4955552382E-07 + -1.0185582941E-02 -5.7678418934E-03 -1.5885208816E-07 Stress (Ha/Bohr): - -5.6865781836E+00 + -5.6865550758E+00 Stress equiv. to all periodic (GPa): - -7.6517810255E+00 + -7.6517499318E+00 diff --git a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout index 6a46a35e..fdefc1de 100644 --- a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout +++ b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:05:41 2023 * +* Start time: Mon Jun 24 19:46:53 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,47 +83,48 @@ Pseudocharge radii of atom type 2 : 6.88 0.06 6.91 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 1.36 GB Estimated memory per processor : 29.09 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2677189124E+01 3.566E-02 11.419 -2 -3.2681591286E+01 1.995E-02 3.151 -3 -3.2682059506E+01 2.248E-02 2.991 -4 -3.2682402962E+01 1.124E-02 2.968 -5 -3.2682490825E+01 2.879E-03 2.925 -6 -3.2682516345E+01 1.417E-03 2.957 -7 -3.2682521647E+01 6.169E-04 2.900 -8 -3.2682522283E+01 3.885E-04 2.919 -9 -3.2682522290E+01 1.081E-04 2.884 -10 -3.2682522536E+01 4.767E-05 2.980 -11 -3.2682522361E+01 1.781E-05 2.820 -12 -3.2682522490E+01 1.619E-05 2.838 -13 -3.2682522474E+01 7.891E-06 2.829 -14 -3.2682522404E+01 1.754E-06 2.818 -15 -3.2682522452E+01 1.748E-06 2.771 -16 -3.2682522414E+01 8.808E-07 2.871 +1 -3.2677189076E+01 3.588E-02 11.420 +2 -3.2681591415E+01 2.011E-02 3.048 +3 -3.2682058436E+01 2.265E-02 2.966 +4 -3.2682404198E+01 1.134E-02 2.943 +5 -3.2682490988E+01 2.850E-03 3.026 +6 -3.2682516209E+01 1.443E-03 2.947 +7 -3.2682521665E+01 6.145E-04 2.954 +8 -3.2682522278E+01 3.941E-04 2.953 +9 -3.2682522291E+01 1.032E-04 2.989 +10 -3.2682522537E+01 4.756E-05 2.875 +11 -3.2682522357E+01 1.779E-05 2.892 +12 -3.2682522497E+01 1.613E-05 2.953 +13 -3.2682522479E+01 7.772E-06 2.797 +14 -3.2682522409E+01 1.780E-06 2.823 +15 -3.2682522461E+01 1.154E-06 2.831 +16 -3.2682522406E+01 8.193E-07 2.855 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2682522414E+01 (Ha/atom) -Total free energy : -1.9609513449E+02 (Ha) -Band structure energy : -4.6711790312E+01 (Ha) -Exchange correlation energy : -4.6033906787E+01 (Ha) +Free energy per atom : -3.2682522406E+01 (Ha/atom) +Total free energy : -1.9609513444E+02 (Ha) +Band structure energy : -4.6711786608E+01 (Ha) +Exchange correlation energy : -4.6033906834E+01 (Ha) Self and correction energy : -3.5434294479E+02 (Ha) --Entropy*kb*T : -6.5327130843E-11 (Ha) -Fermi level : -1.5529409733E-01 (Ha) -RMS force : 1.0630440950E-02 (Ha/Bohr) -Maximum force : 1.1853096818E-02 (Ha/Bohr) -Time for force calculation : 0.267 (sec) -Maximum stress : 5.6778018418E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.5769828523E+03 (GPa) -Time for stress calculation : 0.272 (sec) +-Entropy*kb*T : -6.5327118735E-11 (Ha) +Fermi level : -1.5529398985E-01 (Ha) +RMS force : 1.0630833414E-02 (Ha/Bohr) +Maximum force : 1.1853854003E-02 (Ha/Bohr) +Time for force calculation : 0.308 (sec) +Maximum stress : 5.6777048262E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 5.5768875594E+03 (GPa) +Time for stress calculation : 0.267 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 56.744 sec +Total walltime : 57.197 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic index 44cd375a..f2edd690 100644 --- a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic +++ b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of S: 3.7793553075 0.8333330000 0.5000000000 3.9780967925 0.3333330000 0.0000000000 3.9780967925 0.8333330000 0.5000000000 -Total free energy (Ha): -1.960951344869246E+02 +Total free energy (Ha): -1.960951344359526E+02 Atomic forces (Ha/Bohr): - -1.0366463577E-03 8.2753369745E-03 -1.3241109394E-07 - -1.4786143589E-03 8.1457168772E-03 2.0394408929E-07 - 1.1503466931E-02 -2.8559922458E-03 1.0079872183E-07 - 1.1618769794E-02 -2.3452276259E-03 -1.6890051862E-07 - -1.0498129010E-02 -5.3139085369E-03 -1.8816868054E-07 - -1.0172046345E-02 -5.7639405079E-03 1.8473748199E-07 + -1.0357073080E-03 8.2637931694E-03 2.6250259849E-08 + -1.4808884000E-03 8.1580283595E-03 1.2873158212E-07 + 1.1503699712E-02 -2.8547248869E-03 -1.4079047211E-08 + 1.1619352147E-02 -2.3461693045E-03 -2.8892402423E-08 + -1.0497563818E-02 -5.3133895715E-03 -8.8071826441E-08 + -1.0173489536E-02 -5.7643691407E-03 -2.3938565895E-08 Stress (Ha/Bohr): - -5.6778018418E+00 + -5.6777048262E+00 Stress equiv. to all periodic (GPa): - -7.6399717011E+00 + -7.6398411582E+00 diff --git a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout index 602aa83d..c8e1a131 100644 --- a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout +++ b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:24:37 2023 * +* Start time: Mon Jun 24 19:57:34 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,45 +83,46 @@ Pseudocharge radii of atom type 2 : 7.03 0.35 7.08 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 5.90 GB Estimated memory per processor : 62.98 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0184876000E+02 7.600E-02 26.830 -2 -1.0185077456E+02 5.177E-02 7.276 -3 -1.0185139742E+02 3.699E-02 7.290 -4 -1.0185184151E+02 1.145E-02 7.328 -5 -1.0185181201E+02 1.286E-02 7.337 -6 -1.0185187491E+02 4.057E-03 7.364 -7 -1.0185188005E+02 6.048E-04 7.336 -8 -1.0185188071E+02 9.837E-05 7.179 -9 -1.0185188069E+02 3.708E-05 6.792 -10 -1.0185188068E+02 1.258E-05 6.756 -11 -1.0185188070E+02 7.120E-06 6.822 -12 -1.0185188069E+02 3.243E-06 6.649 -13 -1.0185188071E+02 1.083E-06 6.667 -14 -1.0185188071E+02 3.997E-07 6.628 +1 -1.0184876021E+02 7.628E-02 26.928 +2 -1.0185077452E+02 5.183E-02 7.315 +3 -1.0185139358E+02 3.731E-02 7.266 +4 -1.0185184157E+02 1.155E-02 7.194 +5 -1.0185181078E+02 1.297E-02 7.262 +6 -1.0185187474E+02 4.088E-03 7.274 +7 -1.0185188005E+02 6.071E-04 7.257 +8 -1.0185188070E+02 9.839E-05 7.057 +9 -1.0185188069E+02 3.649E-05 6.763 +10 -1.0185188068E+02 1.261E-05 6.749 +11 -1.0185188069E+02 7.102E-06 6.826 +12 -1.0185188069E+02 3.168E-06 6.612 +13 -1.0185188070E+02 1.086E-06 6.648 +14 -1.0185188070E+02 4.961E-07 6.541 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0185188071E+02 (Ha/atom) -Total free energy : -3.0555564212E+02 (Ha) -Band structure energy : -6.1069596063E+01 (Ha) -Exchange correlation energy : -5.8907493036E+01 (Ha) +Free energy per atom : -1.0185188070E+02 (Ha/atom) +Total free energy : -3.0555564211E+02 (Ha) +Band structure energy : -6.1069599133E+01 (Ha) +Exchange correlation energy : -5.8907493077E+01 (Ha) Self and correction energy : -2.9305395850E+02 (Ha) --Entropy*kb*T : -3.4903616734E-10 (Ha) -Fermi level : -1.3870519705E-01 (Ha) -RMS force : 1.9233855171E-03 (Ha/Bohr) -Maximum force : 2.5321411253E-03 (Ha/Bohr) -Time for force calculation : 0.329 (sec) -Maximum stress : 3.3470794518E-02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 3.2446396258E+01 (GPa) -Time for stress calculation : 0.347 (sec) +-Entropy*kb*T : -3.4903617550E-10 (Ha) +Fermi level : -1.3870526003E-01 (Ha) +RMS force : 1.9234308010E-03 (Ha/Bohr) +Maximum force : 2.5323088723E-03 (Ha/Bohr) +Time for force calculation : 0.330 (sec) +Maximum stress : 3.3470023092E-02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 3.2445648442E+01 (GPa) +Time for stress calculation : 0.345 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 120.608 sec +Total walltime : 120.064 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic index f5d3eff0..b318b9e0 100644 --- a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic +++ b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of W: Fractional coordinates of Se: 1.0915974792 0.3392894457 0.0000104937 1.3005058466 0.3291420709 0.0000236683 -Total free energy (Ha): -3.055556421214123E+02 +Total free energy (Ha): -3.055556421053332E+02 Atomic forces (Ha/Bohr): - -1.1979777732E-04 2.0505164779E-03 -9.5619738162E-04 - 5.9606195568E-04 -5.5959998749E-04 5.2631178162E-04 - -1.9518480479E-03 -1.5547431452E-03 4.2988559999E-04 + -1.1991196016E-04 2.0504682261E-03 -9.5617418168E-04 + 5.9600927224E-04 -5.5968803562E-04 5.2630650236E-04 + -1.9521113713E-03 -1.5546907079E-03 4.2986767933E-04 Stress (Ha/Bohr): - 3.3470794518E-02 + 3.3470023092E-02 Stress equiv. to all periodic (GPa): - 1.4225889948E-01 + 1.4225562074E-01 diff --git a/tests/WSe2_cyclix/standard/WSe2_cyclix.refout b/tests/WSe2_cyclix/standard/WSe2_cyclix.refout index d67a1eb1..1749bc7d 100644 --- a/tests/WSe2_cyclix/standard/WSe2_cyclix.refout +++ b/tests/WSe2_cyclix/standard/WSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:01:08 2023 * +* Start time: Mon Jun 24 19:42:13 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,43 +83,44 @@ Pseudocharge radii of atom type 2 : 7.33 0.36 7.15 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.06 GB Estimated memory per processor : 65.31 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0183254567E+02 7.613E-02 26.426 -2 -1.0183429930E+02 5.099E-02 7.084 -3 -1.0183502395E+02 3.713E-02 7.082 -4 -1.0183546552E+02 1.235E-02 6.970 -5 -1.0183544524E+02 1.336E-02 7.087 -6 -1.0183551629E+02 2.414E-03 7.042 -7 -1.0183552074E+02 3.873E-04 7.005 -8 -1.0183552093E+02 8.927E-05 6.601 -9 -1.0183552092E+02 2.843E-05 6.587 -10 -1.0183552094E+02 8.939E-06 6.560 -11 -1.0183552092E+02 7.542E-06 6.579 -12 -1.0183552094E+02 6.811E-07 6.451 +1 -1.0183254525E+02 7.636E-02 26.521 +2 -1.0183429912E+02 5.106E-02 7.090 +3 -1.0183502120E+02 3.742E-02 7.049 +4 -1.0183546549E+02 1.249E-02 7.001 +5 -1.0183544296E+02 1.356E-02 7.677 +6 -1.0183551626E+02 2.426E-03 7.522 +7 -1.0183552075E+02 3.900E-04 7.019 +8 -1.0183552093E+02 8.950E-05 6.662 +9 -1.0183552093E+02 2.829E-05 6.660 +10 -1.0183552094E+02 8.849E-06 6.573 +11 -1.0183552092E+02 7.776E-06 6.505 +12 -1.0183552094E+02 6.481E-07 6.510 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.0183552094E+02 (Ha/atom) Total free energy : -3.0550656281E+02 (Ha) -Band structure energy : -6.1063582229E+01 (Ha) -Exchange correlation energy : -5.8895903127E+01 (Ha) +Band structure energy : -6.1063580771E+01 (Ha) +Exchange correlation energy : -5.8895903075E+01 (Ha) Self and correction energy : -2.9306005079E+02 (Ha) --Entropy*kb*T : -3.1387083496E-11 (Ha) -Fermi level : -1.7844729285E-01 (Ha) -RMS force : 6.4464990675E-03 (Ha/Bohr) -Maximum force : 1.5323185544E-02 (Ha/Bohr) -Time for force calculation : 0.337 (sec) -Maximum stress : 5.9634253833E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.7809103676E+02 (GPa) -Time for stress calculation : 0.349 (sec) +-Entropy*kb*T : -3.1387020666E-11 (Ha) +Fermi level : -1.7844726621E-01 (Ha) +RMS force : 6.4464879591E-03 (Ha/Bohr) +Maximum force : 1.5322685016E-02 (Ha/Bohr) +Time for force calculation : 0.341 (sec) +Maximum stress : 5.9634393681E-01 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 5.7809239243E+02 (GPa) +Time for stress calculation : 0.345 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 103.421 sec +Total walltime : 104.916 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic b/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic index a1f4ff9a..13eb0f52 100644 --- a/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic +++ b/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of W: Fractional coordinates of Se: 1.0915974792 0.3392894457 0.0000104937 1.3005058466 0.3291420709 0.0000236683 -Total free energy (Ha): -3.055065628135387E+02 +Total free energy (Ha): -3.055065628054770E+02 Atomic forces (Ha/Bohr): - -1.9568149382E-04 2.0200187571E-03 -9.3393025198E-04 - -1.4846371815E-03 -8.3876685618E-04 5.1842895048E-04 - -1.5069951915E-02 -2.7429770616E-03 4.1550130150E-04 + -1.9598268532E-04 2.0199351449E-03 -9.3382199531E-04 + -1.4853125614E-03 -8.3879693330E-04 5.1837691721E-04 + -1.5069453680E-02 -2.7429267699E-03 4.1544507810E-04 Stress (Ha/Bohr): - 5.9634253833E-01 + 5.9634393681E-01 Stress equiv. to all periodic (GPa): - 2.5345987282E+00 + 2.5346046720E+00 diff --git a/tests/highT_Al/high_accuracy/highT_Al.refout b/tests/highT_Al/high_accuracy/highT_Al.refout index 49bad5b8..94a61f86 100644 --- a/tests/highT_Al/high_accuracy/highT_Al.refout +++ b/tests/highT_Al/high_accuracy/highT_Al.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:59:10 2023 * +* Start time: Mon Jun 24 20:04:24 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,17 +83,18 @@ Pseudocharge radii of atom type 1 : 9.34 9.34 9.34 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 2.45 GB Estimated memory per processor : 26.12 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7678173683E+00 3.579E-02 0.949 -2 -3.7677849225E+00 2.726E-02 1.265 -3 -3.7677338158E+00 2.546E-03 1.450 -4 -3.7677335491E+00 1.914E-04 1.442 -5 -3.7677335477E+00 1.192E-04 1.480 -6 -3.7677335478E+00 1.296E-05 1.264 -7 -3.7677335486E+00 8.705E-07 0.972 +1 -3.7678173683E+00 3.579E-02 0.952 +2 -3.7677849225E+00 2.726E-02 1.493 +3 -3.7677338158E+00 2.546E-03 1.229 +4 -3.7677335491E+00 1.914E-04 1.477 +5 -3.7677335477E+00 1.192E-04 1.236 +6 -3.7677335478E+00 1.296E-05 1.239 +7 -3.7677335486E+00 8.705E-07 0.772 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -107,14 +108,14 @@ Self and correction energy : -1.2498608400E+01 (Ha) Fermi level : -1.0555068794E-01 (Ha) RMS force : 7.9067929087E-02 (Ha/Bohr) Maximum force : 9.7320162609E-02 (Ha/Bohr) -Time for force calculation : 0.840 (sec) +Time for force calculation : 0.855 (sec) Pressure : 1.5826676235E+02 (GPa) Maximum stress : 1.6096289123E+02 (GPa) -Time for stress calculation : 0.069 (sec) +Time for stress calculation : 0.068 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.837 sec +Total walltime : 9.503 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_Al/standard/highT_Al.refout b/tests/highT_Al/standard/highT_Al.refout index c3386695..13bb540f 100644 --- a/tests/highT_Al/standard/highT_Al.refout +++ b/tests/highT_Al/standard/highT_Al.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:19 2023 * +* Start time: Mon Jun 24 19:44:55 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,17 +83,18 @@ Pseudocharge radii of atom type 1 : 9.34 9.34 9.34 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 367.71 MB Estimated memory per processor : 7.66 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7675352256E+00 3.563E-02 0.545 -2 -3.7675034088E+00 2.714E-02 0.269 -3 -3.7674536570E+00 2.540E-03 0.282 -4 -3.7674534873E+00 1.909E-04 0.270 -5 -3.7674534908E+00 1.185E-04 0.269 -6 -3.7674534905E+00 1.291E-05 0.272 -7 -3.7674534913E+00 8.666E-07 0.268 +1 -3.7675352256E+00 3.563E-02 0.287 +2 -3.7675034088E+00 2.714E-02 0.276 +3 -3.7674536570E+00 2.540E-03 0.275 +4 -3.7674534873E+00 1.909E-04 0.275 +5 -3.7674534908E+00 1.185E-04 0.275 +6 -3.7674534905E+00 1.291E-05 0.274 +7 -3.7674534913E+00 8.666E-07 0.274 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -107,14 +108,14 @@ Self and correction energy : -1.2498608400E+01 (Ha) Fermi level : -1.0552823792E-01 (Ha) RMS force : 7.9250668711E-02 (Ha/Bohr) Maximum force : 9.7518632463E-02 (Ha/Bohr) -Time for force calculation : 0.311 (sec) +Time for force calculation : 0.316 (sec) Pressure : 1.5858633137E+02 (GPa) Maximum stress : 1.6128673898E+02 (GPa) -Time for stress calculation : 0.069 (sec) +Time for stress calculation : 0.068 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.612 sec +Total walltime : 2.403 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd index a741d877..54a2f918 100644 --- a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd +++ b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd @@ -24,7 +24,8 @@ :MDSTEP: 1 -:MDTM: 91.38 +:MDTM: 82.41 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7531793886E+01 @@ -59,7 +60,8 @@ B - B: 2.2775020504E+00 C - C: 1.0000000000E+09 B - C: 1.4297041754E+00 :MDSTEP: 2 -:MDTM: 71.09 +:MDTM: 83.77 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7553049639E+01 @@ -94,7 +96,8 @@ B - B: 2.2858880039E+00 C - C: 1.0000000000E+09 B - C: 1.4776681166E+00 :MDSTEP: 3 -:MDTM: 60.94 +:MDTM: 79.65 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7569064542E+01 @@ -129,7 +132,8 @@ B - B: 2.2918771438E+00 C - C: 1.0000000000E+09 B - C: 1.5262990796E+00 :MDSTEP: 4 -:MDTM: 39.06 +:MDTM: 39.03 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7579823281E+01 @@ -164,7 +168,8 @@ B - B: 2.2979776870E+00 C - C: 1.0000000000E+09 B - C: 1.5754959830E+00 :MDSTEP: 5 -:MDTM: 58.50 +:MDTM: 48.67 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7585327938E+01 @@ -199,7 +204,8 @@ B - B: 2.3041048039E+00 C - C: 1.0000000000E+09 B - C: 1.6251638601E+00 :MDSTEP: 6 -:MDTM: 38.43 +:MDTM: 48.72 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7585533090E+01 @@ -234,7 +240,8 @@ B - B: 2.3101753017E+00 C - C: 1.0000000000E+09 B - C: 1.6752123269E+00 :MDSTEP: 7 -:MDTM: 47.35 +:MDTM: 50.57 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7580383176E+01 @@ -269,7 +276,8 @@ B - B: 2.0582230748E+00 C - C: 1.0000000000E+09 B - C: 1.6188152335E+00 :MDSTEP: 8 -:MDTM: 38.41 +:MDTM: 48.68 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7569812523E+01 @@ -304,7 +312,8 @@ B - B: 1.7992452223E+00 C - C: 1.0000000000E+09 B - C: 1.5803594075E+00 :MDSTEP: 9 -:MDTM: 38.37 +:MDTM: 48.71 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7553722828E+01 @@ -339,7 +348,8 @@ B - B: 1.7408279514E+00 C - C: 1.0000000000E+09 B - C: 1.5723905709E+00 :MDSTEP: 10 -:MDTM: 38.54 +:MDTM: 48.58 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7531959100E+01 diff --git a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout index 99d8a135..fd2c444d 100644 --- a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout +++ b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:59:22 2023 * +* Start time: Mon Jun 24 20:04:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -102,14 +102,15 @@ Pseudocharge radii of atom type 2 : 6.21 6.21 6.21 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 4.00 GB Estimated memory per processor : 42.63 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1379014064E+01 1.322E-01 22.931 -2 -2.1375127785E+01 9.229E-02 22.905 -3 -2.1371788838E+01 4.649E-03 19.315 -4 -2.1371789784E+01 2.095E-04 11.931 +1 -2.1379014064E+01 1.322E-01 22.015 +2 -2.1375127785E+01 9.229E-02 21.084 +3 -2.1371788838E+01 4.649E-03 11.927 +4 -2.1371789784E+01 2.095E-04 11.937 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -123,17 +124,17 @@ Self and correction energy : -4.9957785966E+01 (Ha) Fermi level : -1.3762265031E+00 (Ha) RMS force : 1.3407659197E+00 (Ha/Bohr) Maximum force : 2.5923487619E+00 (Ha/Bohr) -Time for force calculation : 12.737 (sec) +Time for force calculation : 12.739 (sec) Pressure : 4.1800015403E+04 (GPa) -Time for pressure calculation : 0.326 (sec) -MD step time : 91.383 (sec) +Time for pressure calculation : 0.324 (sec) +MD step time : 82.420 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1393305252E+01 1.980E-02 12.047 -2 -2.1393165115E+01 1.372E-02 22.360 -3 -2.1393045537E+01 6.364E-04 22.520 +1 -2.1393305252E+01 1.980E-02 19.215 +2 -2.1393165115E+01 1.372E-02 22.713 +3 -2.1393045537E+01 6.364E-04 22.354 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -147,17 +148,17 @@ Self and correction energy : -4.9967145154E+01 (Ha) Fermi level : -1.3751397249E+00 (Ha) RMS force : 1.1526794972E+00 (Ha/Bohr) Maximum force : 2.0783203900E+00 (Ha/Bohr) -Time for force calculation : 12.874 (sec) +Time for force calculation : 12.998 (sec) Pressure : 4.1758801397E+04 (GPa) -Time for pressure calculation : 0.350 (sec) -MD step time : 71.091 (sec) +Time for pressure calculation : 0.338 (sec) +MD step time : 83.777 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1409325028E+01 1.990E-02 12.072 -2 -2.1409182880E+01 1.379E-02 12.061 -3 -2.1409060440E+01 6.389E-04 22.458 +1 -2.1409325028E+01 1.990E-02 19.334 +2 -2.1409182880E+01 1.379E-02 22.359 +3 -2.1409060440E+01 6.389E-04 22.285 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -171,16 +172,16 @@ Self and correction energy : -4.9974095453E+01 (Ha) Fermi level : -1.3742871186E+00 (Ha) RMS force : 1.0402026749E+00 (Ha/Bohr) Maximum force : 1.7575756882E+00 (Ha/Bohr) -Time for force calculation : 13.082 (sec) +Time for force calculation : 12.959 (sec) Pressure : 4.1727716913E+04 (GPa) -Time for pressure calculation : 0.325 (sec) -MD step time : 60.939 (sec) +Time for pressure calculation : 0.429 (sec) +MD step time : 79.652 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1419818014E+01 8.059E-04 12.821 -2 -2.1419819179E+01 5.688E-04 12.109 +1 -2.1419818014E+01 8.059E-04 12.133 +2 -2.1419819179E+01 5.688E-04 12.147 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -194,16 +195,16 @@ Self and correction energy : -4.9978867862E+01 (Ha) Fermi level : -1.3736987624E+00 (Ha) RMS force : 9.9510535185E-01 (Ha/Bohr) Maximum force : 1.7171447206E+00 (Ha/Bohr) -Time for force calculation : 12.896 (sec) +Time for force calculation : 13.054 (sec) Pressure : 4.1706936115E+04 (GPa) -Time for pressure calculation : 0.324 (sec) -MD step time : 39.062 (sec) +Time for pressure calculation : 0.479 (sec) +MD step time : 39.032 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1425319096E+01 7.826E-04 21.345 -2 -2.1425323836E+01 5.522E-04 22.433 +1 -2.1425319096E+01 7.826E-04 12.088 +2 -2.1425323836E+01 5.522E-04 22.355 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -217,16 +218,16 @@ Self and correction energy : -4.9981613710E+01 (Ha) Fermi level : -1.3733992825E+00 (Ha) RMS force : 9.9598577148E-01 (Ha/Bohr) Maximum force : 1.7727130653E+00 (Ha/Bohr) -Time for force calculation : 13.454 (sec) +Time for force calculation : 12.957 (sec) Pressure : 4.1696249979E+04 (GPa) -Time for pressure calculation : 0.323 (sec) -MD step time : 58.496 (sec) +Time for pressure calculation : 0.327 (sec) +MD step time : 48.676 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1425527206E+01 7.562E-04 12.156 -2 -2.1425528988E+01 5.338E-04 12.101 +1 -2.1425527206E+01 7.562E-04 12.168 +2 -2.1425528988E+01 5.338E-04 22.334 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -240,16 +241,16 @@ Self and correction energy : -4.9982436253E+01 (Ha) Fermi level : -1.3733901024E+00 (Ha) RMS force : 1.0454110439E+00 (Ha/Bohr) Maximum force : 1.9067173105E+00 (Ha/Bohr) -Time for force calculation : 12.936 (sec) +Time for force calculation : 12.931 (sec) Pressure : 4.1695811341E+04 (GPa) -Time for pressure calculation : 0.323 (sec) -MD step time : 38.428 (sec) +Time for pressure calculation : 0.329 (sec) +MD step time : 48.718 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420376574E+01 8.088E-04 20.982 -2 -2.1420379074E+01 5.707E-04 12.203 +1 -2.1420376574E+01 8.088E-04 12.142 +2 -2.1420379074E+01 5.707E-04 23.499 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -263,16 +264,16 @@ Self and correction energy : -4.9981326108E+01 (Ha) Fermi level : -1.3736530643E+00 (Ha) RMS force : 1.2160081265E+00 (Ha/Bohr) Maximum force : 2.0968331945E+00 (Ha/Bohr) -Time for force calculation : 12.917 (sec) +Time for force calculation : 13.671 (sec) Pressure : 4.1705890144E+04 (GPa) -Time for pressure calculation : 0.327 (sec) -MD step time : 47.346 (sec) +Time for pressure calculation : 0.329 (sec) +MD step time : 50.568 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1409808652E+01 8.586E-04 12.079 -2 -2.1409808421E+01 6.059E-04 12.077 +1 -2.1409808652E+01 8.586E-04 12.122 +2 -2.1409808421E+01 6.059E-04 22.366 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -286,16 +287,16 @@ Self and correction energy : -4.9978309865E+01 (Ha) Fermi level : -1.3741928616E+00 (Ha) RMS force : 1.4508624753E+00 (Ha/Bohr) Maximum force : 2.3241509654E+00 (Ha/Bohr) -Time for force calculation : 12.995 (sec) +Time for force calculation : 12.929 (sec) Pressure : 4.1726451569E+04 (GPa) -Time for pressure calculation : 0.325 (sec) -MD step time : 38.411 (sec) +Time for pressure calculation : 0.327 (sec) +MD step time : 48.682 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.1393717624E+01 8.845E-04 12.104 -2 -2.1393718726E+01 6.243E-04 12.097 +2 -2.1393718726E+01 6.243E-04 22.438 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -309,16 +310,16 @@ Self and correction energy : -4.9973545424E+01 (Ha) Fermi level : -1.3749877653E+00 (Ha) RMS force : 1.7026059565E+00 (Ha/Bohr) Maximum force : 2.5767742726E+00 (Ha/Bohr) -Time for force calculation : 12.930 (sec) +Time for force calculation : 12.918 (sec) Pressure : 4.1757864705E+04 (GPa) -Time for pressure calculation : 0.326 (sec) -MD step time : 38.370 (sec) +Time for pressure calculation : 0.330 (sec) +MD step time : 48.713 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1371956755E+01 8.896E-04 12.105 -2 -2.1371954998E+01 6.279E-04 12.106 +1 -2.1371956755E+01 8.896E-04 12.106 +2 -2.1371954998E+01 6.279E-04 22.320 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -332,14 +333,14 @@ Self and correction energy : -4.9967207246E+01 (Ha) Fermi level : -1.3760249128E+00 (Ha) RMS force : 1.9653258726E+00 (Ha/Bohr) Maximum force : 2.8488948856E+00 (Ha/Bohr) -Time for force calculation : 13.064 (sec) +Time for force calculation : 12.910 (sec) Pressure : 4.1800033708E+04 (GPa) -Time for pressure calculation : 0.324 (sec) -MD step time : 38.539 (sec) +Time for pressure calculation : 0.328 (sec) +MD step time : 48.584 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 522.183 sec +Total walltime : 579.305 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd b/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd index 9bc333e1..0eb795e9 100644 --- a/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd +++ b/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd @@ -24,7 +24,8 @@ :MDSTEP: 1 -:MDTM: 21.80 +:MDTM: 26.85 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7526652440E+01 @@ -59,7 +60,8 @@ B - B: 2.2775020504E+00 C - C: 1.0000000000E+09 B - C: 1.4297041754E+00 :MDSTEP: 2 -:MDTM: 17.45 +:MDTM: 17.48 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7547916082E+01 @@ -94,7 +96,8 @@ B - B: 2.2858881752E+00 C - C: 1.0000000000E+09 B - C: 1.4776684539E+00 :MDSTEP: 3 -:MDTM: 17.41 +:MDTM: 17.44 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7563946904E+01 @@ -129,7 +132,8 @@ B - B: 2.2918776716E+00 C - C: 1.0000000000E+09 B - C: 1.5263002187E+00 :MDSTEP: 4 -:MDTM: 13.32 +:MDTM: 13.42 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7574710113E+01 @@ -164,7 +168,8 @@ B - B: 2.2979786443E+00 C - C: 1.0000000000E+09 B - C: 1.5754982307E+00 :MDSTEP: 5 -:MDTM: 13.30 +:MDTM: 13.36 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7580199565E+01 @@ -199,7 +204,8 @@ B - B: 2.3041061985E+00 C - C: 1.0000000000E+09 B - C: 1.6251674265E+00 :MDSTEP: 6 -:MDTM: 13.31 +:MDTM: 14.71 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7580403460E+01 @@ -234,7 +240,8 @@ B - B: 2.3101770805E+00 C - C: 1.0000000000E+09 B - C: 1.6752173645E+00 :MDSTEP: 7 -:MDTM: 13.24 +:MDTM: 13.33 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7575269966E+01 @@ -269,7 +276,8 @@ B - B: 2.0582282922E+00 C - C: 1.0000000000E+09 B - C: 1.6188188914E+00 :MDSTEP: 8 -:MDTM: 13.21 +:MDTM: 13.44 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7564694574E+01 @@ -304,7 +312,8 @@ B - B: 1.7992516651E+00 C - C: 1.0000000000E+09 B - C: 1.5803636313E+00 :MDSTEP: 9 -:MDTM: 13.24 +:MDTM: 13.27 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7548590641E+01 @@ -339,7 +348,8 @@ B - B: 1.7408361773E+00 C - C: 1.0000000000E+09 B - C: 1.5723963785E+00 :MDSTEP: 10 -:MDTM: 13.22 +:MDTM: 13.29 +:TWIST: 0 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7526829825E+01 diff --git a/tests/highT_B4C_MD/standard/highT_B4C_MD.refout b/tests/highT_B4C_MD/standard/highT_B4C_MD.refout index 01d71ef0..db53fbb8 100644 --- a/tests/highT_B4C_MD/standard/highT_B4C_MD.refout +++ b/tests/highT_B4C_MD/standard/highT_B4C_MD.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:56:25 2023 * +* Start time: Mon Jun 24 19:45:00 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -101,14 +101,15 @@ Pseudocharge radii of atom type 2 : 6.26 6.26 6.26 (x, y, z dir) Number of atoms of type 2 : 1 Estimated total memory usage : 935.85 MB Estimated memory per processor : 19.50 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1373875657E+01 1.322E-01 4.060 -2 -2.1369987867E+01 9.232E-02 4.050 -3 -2.1366651815E+01 4.649E-03 4.044 -4 -2.1366648338E+01 2.017E-04 4.042 +1 -2.1373875657E+01 1.322E-01 4.079 +2 -2.1369987867E+01 9.232E-02 6.937 +3 -2.1366651815E+01 4.649E-03 6.293 +4 -2.1366648338E+01 2.017E-04 4.069 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -122,17 +123,17 @@ Self and correction energy : -4.9956901044E+01 (Ha) Fermi level : -1.3755476424E+00 (Ha) RMS force : 1.3424951704E+00 (Ha/Bohr) Maximum force : 2.5959205664E+00 (Ha/Bohr) -Time for force calculation : 4.425 (sec) +Time for force calculation : 4.458 (sec) Pressure : 4.1690661359E+04 (GPa) -Time for pressure calculation : 0.613 (sec) -MD step time : 21.798 (sec) +Time for pressure calculation : 0.392 (sec) +MD step time : 26.852 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1388170636E+01 1.980E-02 4.052 -2 -2.1388031678E+01 1.372E-02 4.049 -3 -2.1387911980E+01 6.361E-04 4.050 +1 -2.1388170636E+01 1.980E-02 4.071 +2 -2.1388031678E+01 1.372E-02 4.069 +3 -2.1387911980E+01 6.361E-04 4.052 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -146,17 +147,17 @@ Self and correction energy : -4.9965997021E+01 (Ha) Fermi level : -1.3744614459E+00 (Ha) RMS force : 1.1539535050E+00 (Ha/Bohr) Maximum force : 2.0807052188E+00 (Ha/Bohr) -Time for force calculation : 4.470 (sec) +Time for force calculation : 4.445 (sec) Pressure : 4.1649637200E+04 (GPa) -Time for pressure calculation : 0.390 (sec) -MD step time : 17.446 (sec) +Time for pressure calculation : 0.392 (sec) +MD step time : 17.492 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1404206314E+01 1.991E-02 4.042 -2 -2.1404065345E+01 1.380E-02 4.041 -3 -2.1403942802E+01 6.387E-04 4.040 +1 -2.1404206314E+01 1.991E-02 4.047 +2 -2.1404065345E+01 1.380E-02 4.045 +3 -2.1403942802E+01 6.387E-04 4.045 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -170,16 +171,16 @@ Self and correction energy : -4.9972742857E+01 (Ha) Fermi level : -1.3736138340E+00 (Ha) RMS force : 1.0412323451E+00 (Ha/Bohr) Maximum force : 1.7590188472E+00 (Ha/Bohr) -Time for force calculation : 4.437 (sec) +Time for force calculation : 4.466 (sec) Pressure : 4.1618663877E+04 (GPa) -Time for pressure calculation : 0.390 (sec) -MD step time : 17.415 (sec) +Time for pressure calculation : 0.392 (sec) +MD step time : 17.442 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1414703508E+01 8.096E-04 4.029 -2 -2.1414706012E+01 5.718E-04 4.028 +1 -2.1414703508E+01 8.096E-04 4.068 +2 -2.1414706012E+01 5.718E-04 4.066 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -193,16 +194,16 @@ Self and correction energy : -4.9977720762E+01 (Ha) Fermi level : -1.3730216611E+00 (Ha) RMS force : 9.9603505875E-01 (Ha/Bohr) Maximum force : 1.7183425757E+00 (Ha/Bohr) -Time for force calculation : 4.431 (sec) +Time for force calculation : 4.450 (sec) Pressure : 4.1597989965E+04 (GPa) -Time for pressure calculation : 0.395 (sec) -MD step time : 13.320 (sec) +Time for pressure calculation : 0.392 (sec) +MD step time : 13.422 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420192869E+01 7.768E-04 4.032 -2 -2.1420195463E+01 5.476E-04 4.027 +1 -2.1420192869E+01 7.768E-04 4.046 +2 -2.1420195463E+01 5.476E-04 4.049 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -216,16 +217,16 @@ Self and correction energy : -4.9980747784E+01 (Ha) Fermi level : -1.3727157752E+00 (Ha) RMS force : 9.9688640644E-01 (Ha/Bohr) Maximum force : 1.7738646033E+00 (Ha/Bohr) -Time for force calculation : 4.421 (sec) +Time for force calculation : 4.428 (sec) Pressure : 4.1587390671E+04 (GPa) -Time for pressure calculation : 0.385 (sec) -MD step time : 13.301 (sec) +Time for pressure calculation : 0.392 (sec) +MD step time : 13.364 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420396470E+01 7.656E-04 4.028 -2 -2.1420399358E+01 5.404E-04 4.030 +1 -2.1420396470E+01 7.656E-04 4.531 +2 -2.1420399358E+01 5.404E-04 4.904 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -239,16 +240,16 @@ Self and correction energy : -4.9981585879E+01 (Ha) Fermi level : -1.3727057444E+00 (Ha) RMS force : 1.0462795976E+00 (Ha/Bohr) Maximum force : 1.9078918325E+00 (Ha/Bohr) -Time for force calculation : 4.428 (sec) +Time for force calculation : 4.441 (sec) Pressure : 4.1586896984E+04 (GPa) -Time for pressure calculation : 0.386 (sec) -MD step time : 13.308 (sec) +Time for pressure calculation : 0.383 (sec) +MD step time : 14.708 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1415263033E+01 8.031E-04 4.011 -2 -2.1415265864E+01 5.669E-04 4.009 +1 -2.1415263033E+01 8.031E-04 4.044 +2 -2.1415265864E+01 5.669E-04 4.042 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -262,16 +263,16 @@ Self and correction energy : -4.9980398384E+01 (Ha) Fermi level : -1.3729762033E+00 (Ha) RMS force : 1.2169658373E+00 (Ha/Bohr) Maximum force : 2.0981519374E+00 (Ha/Bohr) -Time for force calculation : 4.404 (sec) +Time for force calculation : 4.416 (sec) Pressure : 4.1596817987E+04 (GPa) -Time for pressure calculation : 0.376 (sec) -MD step time : 13.238 (sec) +Time for pressure calculation : 0.382 (sec) +MD step time : 13.335 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1404692093E+01 8.587E-04 4.004 -2 -2.1404690472E+01 6.062E-04 4.002 +1 -2.1404692093E+01 8.587E-04 4.032 +2 -2.1404690472E+01 6.062E-04 4.146 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -285,16 +286,16 @@ Self and correction energy : -4.9977374042E+01 (Ha) Fermi level : -1.3735179870E+00 (Ha) RMS force : 1.4519570648E+00 (Ha/Bohr) Maximum force : 2.3256685833E+00 (Ha/Bohr) -Time for force calculation : 4.400 (sec) +Time for force calculation : 4.430 (sec) Pressure : 4.1617181045E+04 (GPa) -Time for pressure calculation : 0.372 (sec) -MD step time : 13.215 (sec) +Time for pressure calculation : 0.376 (sec) +MD step time : 13.436 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1388583143E+01 8.818E-04 4.016 -2 -2.1388586539E+01 6.220E-04 4.012 +1 -2.1388583143E+01 8.818E-04 4.024 +2 -2.1388586539E+01 6.220E-04 4.021 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -308,16 +309,16 @@ Self and correction energy : -4.9972621328E+01 (Ha) Fermi level : -1.3743106348E+00 (Ha) RMS force : 1.7039837203E+00 (Ha/Bohr) Maximum force : 2.5786930028E+00 (Ha/Bohr) -Time for force calculation : 4.394 (sec) +Time for force calculation : 4.407 (sec) Pressure : 4.1648338732E+04 (GPa) -Time for pressure calculation : 0.373 (sec) -MD step time : 13.243 (sec) +Time for pressure calculation : 0.370 (sec) +MD step time : 13.274 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1366824343E+01 8.989E-04 4.019 -2 -2.1366825723E+01 6.340E-04 3.989 +1 -2.1366824343E+01 8.989E-04 4.029 +2 -2.1366825723E+01 6.340E-04 4.023 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -331,14 +332,14 @@ Self and correction energy : -4.9966221965E+01 (Ha) Fermi level : -1.3753530674E+00 (Ha) RMS force : 1.9670009400E+00 (Ha/Bohr) Maximum force : 2.8513056142E+00 (Ha/Bohr) -Time for force calculation : 4.378 (sec) +Time for force calculation : 4.403 (sec) Pressure : 4.1690208217E+04 (GPa) -Time for pressure calculation : 0.397 (sec) -MD step time : 13.221 (sec) +Time for pressure calculation : 0.371 (sec) +MD step time : 13.290 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 149.554 sec +Total walltime : 156.679 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_BN/high_accuracy/highT_BN.refout b/tests/highT_BN/high_accuracy/highT_BN.refout index f477309d..cbd3f4d4 100644 --- a/tests/highT_BN/high_accuracy/highT_BN.refout +++ b/tests/highT_BN/high_accuracy/highT_BN.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:08:06 2023 * +* Start time: Mon Jun 24 20:14:16 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -88,18 +88,19 @@ Pseudocharge radii of atom type 2 : 6.75 6.75 6.75 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 7.92 GB Estimated memory per processor : 84.53 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6555999439E+01 2.853E-01 39.375 -2 -3.6504886137E+01 2.011E-01 39.762 -3 -3.6454017727E+01 1.102E-02 43.852 -4 -3.6454009367E+01 1.781E-03 43.815 -5 -3.6454010512E+01 6.188E-04 25.399 -6 -3.6454011876E+01 7.883E-06 25.335 -7 -3.6454011881E+01 3.524E-06 25.354 -8 -3.6454011889E+01 1.357E-07 43.905 +1 -3.6555999439E+01 2.853E-01 39.257 +2 -3.6504886137E+01 2.011E-01 44.002 +3 -3.6454017727E+01 1.102E-02 43.780 +4 -3.6454009367E+01 1.781E-03 44.842 +5 -3.6454010512E+01 6.188E-04 25.326 +6 -3.6454011876E+01 7.883E-06 43.890 +7 -3.6454011881E+01 3.524E-06 43.892 +8 -3.6454011889E+01 1.357E-07 43.915 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -113,14 +114,14 @@ Self and correction energy : -5.2980128274E+01 (Ha) Fermi level : -3.6270862370E+00 (Ha) RMS force : 3.0797104026E-01 (Ha/Bohr) Maximum force : 4.4713223381E-01 (Ha/Bohr) -Time for force calculation : 27.628 (sec) +Time for force calculation : 27.139 (sec) Pressure : 2.0883705916E+04 (GPa) Maximum stress : 2.1008207397E+04 (GPa) -Time for stress calculation : 0.170 (sec) +Time for stress calculation : 0.169 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 315.941 sec +Total walltime : 357.623 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_BN/standard/highT_BN.refout b/tests/highT_BN/standard/highT_BN.refout index 7af0a7f6..35293b04 100644 --- a/tests/highT_BN/standard/highT_BN.refout +++ b/tests/highT_BN/standard/highT_BN.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:58:58 2023 * +* Start time: Mon Jun 24 19:47:41 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -88,18 +88,19 @@ Pseudocharge radii of atom type 2 : 6.87 6.87 6.87 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 767.42 MB Estimated memory per processor : 15.99 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6551092844E+01 2.853E-01 3.422 -2 -3.6500014020E+01 2.011E-01 3.441 +1 -3.6551092844E+01 2.853E-01 3.450 +2 -3.6500014020E+01 2.011E-01 3.423 3 -3.6449191538E+01 1.101E-02 3.416 -4 -3.6449179721E+01 1.868E-03 3.412 -5 -3.6449182395E+01 7.925E-04 3.444 -6 -3.6449184058E+01 9.342E-06 3.412 -7 -3.6449184066E+01 3.432E-06 3.413 -8 -3.6449184065E+01 1.784E-07 3.440 +4 -3.6449179721E+01 1.868E-03 3.462 +5 -3.6449182395E+01 7.925E-04 3.434 +6 -3.6449184058E+01 9.342E-06 3.418 +7 -3.6449184066E+01 3.432E-06 3.421 +8 -3.6449184065E+01 1.784E-07 3.421 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -113,14 +114,14 @@ Self and correction energy : -5.2979845782E+01 (Ha) Fermi level : -3.6261731407E+00 (Ha) RMS force : 3.0835502410E-01 (Ha/Bohr) Maximum force : 4.4766917844E-01 (Ha/Bohr) -Time for force calculation : 3.775 (sec) +Time for force calculation : 3.805 (sec) Pressure : 2.0817843101E+04 (GPa) Maximum stress : 2.0942237669E+04 (GPa) -Time for stress calculation : 0.189 (sec) +Time for stress calculation : 0.187 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 31.770 sec +Total walltime : 32.285 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_H/high_accuracy/highT_H.refout b/tests/highT_H/high_accuracy/highT_H.refout index d453d0d8..802887a0 100644 --- a/tests/highT_H/high_accuracy/highT_H.refout +++ b/tests/highT_H/high_accuracy/highT_H.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:13:24 2023 * +* Start time: Mon Jun 24 20:20:15 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,19 +83,20 @@ Pseudocharge radii of atom type 1 : 4.28 4.28 4.28 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 1.92 GB Estimated memory per processor : 20.48 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2387091358E+01 7.206E-01 1.959 -2 -1.2376467252E+01 5.448E-01 1.767 -3 -1.2360805172E+01 5.136E-02 1.748 -4 -1.2360716396E+01 8.004E-03 1.760 -5 -1.2360714768E+01 2.562E-03 1.755 -6 -1.2360714782E+01 1.308E-04 1.763 -7 -1.2360714781E+01 6.481E-05 1.747 -8 -1.2360714773E+01 8.681E-06 1.750 -9 -1.2360714776E+01 8.361E-07 1.760 +1 -1.2387091358E+01 7.206E-01 1.942 +2 -1.2376467252E+01 5.448E-01 1.782 +3 -1.2360805172E+01 5.136E-02 1.766 +4 -1.2360716396E+01 8.004E-03 1.768 +5 -1.2360714768E+01 2.562E-03 1.783 +6 -1.2360714782E+01 1.308E-04 1.767 +7 -1.2360714781E+01 6.481E-05 1.763 +8 -1.2360714773E+01 8.681E-06 1.762 +9 -1.2360714776E+01 8.361E-07 1.765 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -109,14 +110,14 @@ Self and correction energy : -5.6993875232E+00 (Ha) Fermi level : -9.1900217802E+00 (Ha) RMS force : 1.7511078344E+00 (Ha/Bohr) Maximum force : 3.4382252779E+00 (Ha/Bohr) -Time for force calculation : 1.846 (sec) +Time for force calculation : 1.850 (sec) Pressure : 3.9743299158E+03 (GPa) Maximum stress : 4.3008856188E+03 (GPa) Time for stress calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.018 sec +Total walltime : 18.306 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_H/standard/highT_H.refout b/tests/highT_H/standard/highT_H.refout index 09bb96ae..e157b70a 100644 --- a/tests/highT_H/standard/highT_H.refout +++ b/tests/highT_H/standard/highT_H.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:59:33 2023 * +* Start time: Mon Jun 24 19:48:16 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -83,19 +83,20 @@ Pseudocharge radii of atom type 1 : 4.28 4.28 4.28 (x, y, z dir) Number of atoms of type 1 : 4 Estimated total memory usage : 508.09 MB Estimated memory per processor : 10.59 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2387091473E+01 7.206E-01 1.362 -2 -1.2376467362E+01 5.448E-01 1.355 -3 -1.2360805272E+01 5.136E-02 1.350 -4 -1.2360716496E+01 8.004E-03 1.348 -5 -1.2360714868E+01 2.562E-03 1.346 -6 -1.2360714882E+01 1.308E-04 1.346 -7 -1.2360714881E+01 6.481E-05 1.345 -8 -1.2360714873E+01 8.681E-06 1.345 -9 -1.2360714876E+01 8.361E-07 1.354 +1 -1.2387091473E+01 7.206E-01 1.363 +2 -1.2376467362E+01 5.448E-01 1.354 +3 -1.2360805272E+01 5.136E-02 1.353 +4 -1.2360716496E+01 8.004E-03 1.353 +5 -1.2360714868E+01 2.562E-03 1.354 +6 -1.2360714882E+01 1.308E-04 1.349 +7 -1.2360714881E+01 6.481E-05 1.351 +8 -1.2360714873E+01 8.681E-06 1.350 +9 -1.2360714876E+01 8.361E-07 1.349 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -109,14 +110,14 @@ Self and correction energy : -5.6993875232E+00 (Ha) Fermi level : -9.1900206718E+00 (Ha) RMS force : 1.7511076746E+00 (Ha/Bohr) Maximum force : 3.4382249367E+00 (Ha/Bohr) -Time for force calculation : 1.392 (sec) +Time for force calculation : 1.394 (sec) Pressure : 3.9743214209E+03 (GPa) Maximum stress : 4.3008769149E+03 (GPa) Time for stress calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 13.654 sec +Total walltime : 13.722 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_O8/high_accuracy/highT_O8.refout b/tests/highT_O8/high_accuracy/highT_O8.refout index 78ac9eed..82c019dc 100644 --- a/tests/highT_O8/high_accuracy/highT_O8.refout +++ b/tests/highT_O8/high_accuracy/highT_O8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:13:44 2023 * +* Start time: Mon Jun 24 20:20:35 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,21 +85,22 @@ Pseudocharge radii of atom type 1 : 7.23 7.19 7.18 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 8.12 GB Estimated memory per processor : 86.63 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6431028232E+01 8.139E-01 71.347 -2 -3.6069694561E+01 5.383E-01 40.353 -3 -3.5706632890E+01 7.763E-02 40.406 -4 -3.5703973399E+01 4.122E-02 40.343 -5 -3.5702367373E+01 1.016E-02 40.346 -6 -3.5702266283E+01 8.080E-04 40.479 -7 -3.5702267074E+01 6.972E-04 40.289 -8 -3.5702266064E+01 1.169E-04 40.303 -9 -3.5702266049E+01 1.575E-05 40.322 -10 -3.5702266057E+01 2.631E-06 40.293 -11 -3.5702266059E+01 5.518E-07 40.344 +1 -3.6431028232E+01 8.139E-01 40.807 +2 -3.6069694561E+01 5.383E-01 41.990 +3 -3.5706632890E+01 7.763E-02 40.509 +4 -3.5703973399E+01 4.122E-02 40.574 +5 -3.5702367373E+01 1.016E-02 40.537 +6 -3.5702266283E+01 8.080E-04 40.534 +7 -3.5702267074E+01 6.972E-04 40.566 +8 -3.5702266064E+01 1.169E-04 40.528 +9 -3.5702266049E+01 1.575E-05 41.649 +10 -3.5702266057E+01 2.631E-06 40.590 +11 -3.5702266059E+01 5.518E-07 40.534 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -113,14 +114,14 @@ Self and correction energy : -1.9211806104E+02 (Ha) Fermi level : -2.1308279459E+00 (Ha) RMS force : 2.7048587734E-01 (Ha/Bohr) Maximum force : 4.1425369764E-01 (Ha/Bohr) -Time for force calculation : 42.337 (sec) +Time for force calculation : 42.257 (sec) Pressure : 2.8905306084E+03 (GPa) Maximum stress : 2.9452136791E+03 (GPa) -Time for stress calculation : 0.064 (sec) +Time for stress calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 517.766 sec +Total walltime : 491.859 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_O8/standard/highT_O8.refout b/tests/highT_O8/standard/highT_O8.refout index d1200f5a..8404b019 100644 --- a/tests/highT_O8/standard/highT_O8.refout +++ b/tests/highT_O8/standard/highT_O8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:59:50 2023 * +* Start time: Mon Jun 24 19:48:33 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,21 +85,22 @@ Pseudocharge radii of atom type 1 : 7.71 7.55 7.63 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 535.78 MB Estimated memory per processor : 11.16 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6431328952E+01 8.137E-01 3.764 -2 -3.6070079276E+01 5.382E-01 3.791 -3 -3.5707125867E+01 7.764E-02 3.771 -4 -3.5704456579E+01 4.121E-02 3.808 -5 -3.5702856186E+01 1.016E-02 3.753 -6 -3.5702756533E+01 7.982E-04 3.749 -7 -3.5702757270E+01 6.947E-04 3.780 -8 -3.5702756362E+01 1.158E-04 3.751 -9 -3.5702756367E+01 1.605E-05 3.748 -10 -3.5702756352E+01 2.641E-06 3.777 -11 -3.5702756362E+01 5.468E-07 3.751 +1 -3.6431328952E+01 8.137E-01 3.788 +2 -3.6070079276E+01 5.382E-01 3.789 +3 -3.5707125867E+01 7.764E-02 3.789 +4 -3.5704456579E+01 4.121E-02 3.788 +5 -3.5702856186E+01 1.016E-02 3.787 +6 -3.5702756533E+01 7.982E-04 3.785 +7 -3.5702757270E+01 6.947E-04 3.783 +8 -3.5702756362E+01 1.158E-04 3.793 +9 -3.5702756367E+01 1.605E-05 3.782 +10 -3.5702756352E+01 2.641E-06 3.803 +11 -3.5702756362E+01 5.468E-07 3.779 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -113,14 +114,14 @@ Self and correction energy : -1.9211374193E+02 (Ha) Fermi level : -2.1308015706E+00 (Ha) RMS force : 2.7051090444E-01 (Ha/Bohr) Maximum force : 4.1428497544E-01 (Ha/Bohr) -Time for force calculation : 3.871 (sec) +Time for force calculation : 3.839 (sec) Pressure : 2.8921952173E+03 (GPa) Maximum stress : 2.9469321075E+03 (GPa) Time for stress calculation : 0.072 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 45.531 sec +Total walltime : 45.783 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_Si8/high_accuracy/highT_Si8.refout b/tests/highT_Si8/high_accuracy/highT_Si8.refout index 9d2127ab..df0f07a6 100644 --- a/tests/highT_Si8/high_accuracy/highT_Si8.refout +++ b/tests/highT_Si8/high_accuracy/highT_Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:22:24 2023 * +* Start time: Mon Jun 24 20:28:49 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,19 +85,20 @@ Pseudocharge radii of atom type 1 : 7.89 8.03 7.89 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 3.65 GB Estimated memory per processor : 38.97 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.3123458066E+00 1.592E-01 20.210 -2 -9.3101186354E+00 1.229E-01 19.191 -3 -9.3063848359E+00 1.093E-02 18.979 -4 -9.3063819444E+00 2.686E-03 10.176 -5 -9.3063800774E+00 6.373E-04 10.151 -6 -9.3063800136E+00 9.255E-05 10.139 -7 -9.3063800099E+00 1.681E-05 10.129 -8 -9.3063800085E+00 9.013E-06 10.145 -9 -9.3063800122E+00 5.105E-07 10.968 +1 -9.3123458066E+00 1.592E-01 20.031 +2 -9.3101186354E+00 1.229E-01 19.501 +3 -9.3063848359E+00 1.093E-02 10.095 +4 -9.3063819444E+00 2.686E-03 10.098 +5 -9.3063800774E+00 6.373E-04 10.124 +6 -9.3063800136E+00 9.255E-05 10.095 +7 -9.3063800099E+00 1.681E-05 10.097 +8 -9.3063800085E+00 9.013E-06 10.116 +9 -9.3063800122E+00 5.105E-07 10.102 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -111,14 +112,14 @@ Self and correction energy : -5.7507649567E+01 (Ha) Fermi level : -6.1060881993E-01 (Ha) RMS force : 1.1036058287E-01 (Ha/Bohr) Maximum force : 2.5945540429E-01 (Ha/Bohr) -Time for force calculation : 10.637 (sec) +Time for force calculation : 10.680 (sec) Pressure : 4.5395908236E+02 (GPa) Maximum stress : 4.6261734953E+02 (GPa) -Time for stress calculation : 0.033 (sec) +Time for stress calculation : 0.032 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 131.048 sec +Total walltime : 121.376 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_Si8/standard/highT_Si8.refout b/tests/highT_Si8/standard/highT_Si8.refout index 1ec5e545..c791bb6a 100644 --- a/tests/highT_Si8/standard/highT_Si8.refout +++ b/tests/highT_Si8/standard/highT_Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Sept 20, 2023) * +* SPARC (version June 24, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:00:39 2023 * +* Start time: Mon Jun 24 19:49:22 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -85,19 +85,20 @@ Pseudocharge radii of atom type 1 : 7.89 8.03 7.89 (x, y, z dir) Number of atoms of type 1 : 8 Estimated total memory usage : 502.75 MB Estimated memory per processor : 10.47 MB +WARNING: Atoms are too close to boundary for b calculation. =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.3115768440E+00 1.593E-01 2.452 -2 -9.3093480564E+00 1.230E-01 2.442 -3 -9.3056105515E+00 1.095E-02 2.470 -4 -9.3056075838E+00 2.686E-03 2.438 -5 -9.3056056770E+00 6.378E-04 2.441 -6 -9.3056056212E+00 9.261E-05 2.439 -7 -9.3056056181E+00 1.679E-05 2.473 -8 -9.3056056163E+00 8.996E-06 2.438 -9 -9.3056056201E+00 5.086E-07 2.454 +1 -9.3115768440E+00 1.593E-01 2.465 +2 -9.3093480564E+00 1.230E-01 2.462 +3 -9.3056105515E+00 1.095E-02 2.457 +4 -9.3056075838E+00 2.686E-03 2.454 +5 -9.3056056770E+00 6.378E-04 2.457 +6 -9.3056056212E+00 9.261E-05 2.455 +7 -9.3056056181E+00 1.679E-05 2.454 +8 -9.3056056163E+00 8.996E-06 2.467 +9 -9.3056056201E+00 5.086E-07 2.475 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -111,14 +112,14 @@ Self and correction energy : -5.7507649567E+01 (Ha) Fermi level : -6.1043711328E-01 (Ha) RMS force : 1.1040415085E-01 (Ha/Bohr) Maximum force : 2.5948634218E-01 (Ha/Bohr) -Time for force calculation : 2.543 (sec) +Time for force calculation : 2.569 (sec) Pressure : 4.5423586968E+02 (GPa) Maximum stress : 4.6291180587E+02 (GPa) -Time for stress calculation : 0.045 (sec) +Time for stress calculation : 0.043 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 24.773 sec +Total walltime : 24.964 sec ___________________________________________________________________________ ***************************************************************************