From 162fded1c9eae7ab179530185bd541e434de382e Mon Sep 17 00:00:00 2001 From: shashikant193 <45946874+shashikant193@users.noreply.github.com> Date: Sun, 11 Dec 2022 10:13:29 -0500 Subject: [PATCH] Updated printing of version number in .out --- ChangeLog | 6 + .../AlSi_orthogonal_quick_scf.inpt | 18 - .../AlSi_orthogonal_quick_scf.ion | 30 - .../AlSi_orthogonal_quick_scf.refout | 129 - .../AlSi_orthogonal_quick_scf.refstatic | 13 - .../high_accuracy/output.sparc | 21 - .../standard/AlSi_orthogonal_quick_scf.inpt | 18 - .../standard/AlSi_orthogonal_quick_scf.ion | 30 - .../standard/AlSi_orthogonal_quick_scf.refout | 129 - .../AlSi_orthogonal_quick_scf.refstatic | 13 - .../standard/output.sparc | 21 - .../AlSi_primitive_quick_relax.inpt | 25 - .../AlSi_primitive_quick_relax.ion | 29 - .../AlSi_primitive_quick_relax.refgeopt | 35 - .../AlSi_primitive_quick_relax.refout | 253 - .../standard/AlSi_primitive_quick_relax.inpt | 25 - .../standard/AlSi_primitive_quick_relax.ion | 29 - 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b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.inpt deleted file mode 100644 index 4c1f4524..00000000 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.inpt +++ /dev/null @@ -1,18 +0,0 @@ -# nprocs: 8 - -# Test: CuSi7 # -LATVEC_SCALE: 8.8817121463 8.8817121463 8.8817121463 -LATVEC: -1 0 0 -0 1 0 -0 0 1 -MESH_SPACING: 0.25 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 - - -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 diff --git a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.ion b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.ion deleted file mode 100644 index cda0804a..00000000 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.ion +++ /dev/null @@ -1,30 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# ATOMIC_MASS: #(optional, for MD only) -# COORD: -# -# ... -# RELAX: #(optional) -# -# ... - -# this is a comment - -ATOM_TYPE: Al # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.02 0.03 0.05 - 0.51 0.53 0.01 - -ATOM_TYPE: Si # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.52 0.01 0.55 - 0.03 0.53 0.54 - 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 deleted file mode 100644 index 12fc1e76..00000000 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout +++ /dev/null @@ -1,129 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:19 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 8.881712 8.881712 8.881712 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 36 36 36 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 30 -NSTATES: 13 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 6.09E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: AlSi_orthogonal_quick_scf.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -8.881712146300000 0.000000000000000 0.000000000000000 -0.000000000000000 8.881712146300000 0.000000000000000 -0.000000000000000 0.000000000000000 8.881712146300000 -Volume : 7.0063218091E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.246714 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : AlSi_orthogonal_quick_scf.out -Total number of atom types : 2 -Total number of atoms : 4 -Total number of electrons : 14 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.41 6.41 6.41 -Number of atoms of type 1 : 2 -Atom type 2 (valence electrons) : Si 4 -Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.66 6.66 6.66 -Number of atoms of type 2 : 2 -Estimated total memory usage : 148.79 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2178133835E+00 1.121E-01 6.361 -2 -3.2311341634E+00 6.245E-02 6.362 -3 -3.2328285774E+00 4.461E-02 1.741 -4 -3.2328770673E+00 1.978E-02 1.723 -5 -3.2328685654E+00 7.022E-03 1.658 -6 -3.2328691464E+00 2.732E-03 1.624 -7 -3.2328694820E+00 1.124E-03 1.562 -8 -3.2328695721E+00 5.023E-04 1.588 -9 -3.2328695719E+00 1.457E-04 1.614 -10 -3.2328695719E+00 8.061E-05 1.454 -11 -3.2328695679E+00 3.115E-05 1.435 -12 -3.2328695740E+00 1.418E-05 1.440 -13 -3.2328695628E+00 3.208E-06 1.412 -14 -3.2328695727E+00 2.038E-06 1.349 -15 -3.2328695730E+00 7.193E-07 1.368 -Total number of SCF: 15 -==================================================================== - Energy -==================================================================== -Free energy per atom : -3.2328695730E+00 (Ha/atom) -Total free energy : -1.2931478292E+01 (Ha) -Band structure energy : -6.6067430676E-01 (Ha) -Exchange correlation energy : -4.8040522836E+00 (Ha) -Self and correction energy : -2.0626479486E+01 (Ha) -Entropy*kb*T : -4.6400236913E-11 (Ha) -Fermi level : 1.1933797335E-01 (Ha) -Average force : 6.3577957437E-03 (Ha/Bohr) -Maximum force : 8.2261693944E-03 (Ha/Bohr) -Time for force calculation : 1.571 (sec) -Stress (GPa): - 7.3474906881 -0.0260088501 -0.0260265953 - -0.0260088501 7.2032943121 0.0678610754 - -0.0260265953 0.0678610754 5.5770713241 -Pressure : -6.7092854414E+00 (GPa) -Maximum stress : 7.3474906881E+00 (GPa) -Time for stress calculation : 3.285 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 38.022 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refstatic b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refstatic deleted file mode 100644 index 8f63c811..00000000 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refstatic +++ /dev/null @@ -1,13 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Fractional coordinates of atoms: - 0.0200000000 0.0300000000 0.0500000000 - 0.5100000000 0.5300000000 0.0100000000 - 0.5200000000 0.0100000000 0.5500000000 - 0.0300000000 0.5300000000 0.5400000000 -Atomic forces (Ha/Bohr): - 0.0022434580 -0.0051754083 -0.0059876463 - 0.0018568726 0.0009434789 0.0034324566 - -0.0054308373 -0.0015423053 -0.0016987981 - 0.0013305067 0.0057742347 0.0042539878 diff --git a/tests/AlSi_orthogonal_quick_scf/high_accuracy/output.sparc b/tests/AlSi_orthogonal_quick_scf/high_accuracy/output.sparc deleted file mode 100644 index 1cfcf81c..00000000 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:50:31 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:50:31 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/CuSi7/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 -Rsrc Used: cput=00:00:36,vmem=0kb,walltime=00:00:05,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-r.pace.gatech.edu -End PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 ---------------------------------------- diff --git a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.inpt b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.inpt deleted file mode 100644 index 0d9f2308..00000000 --- a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.inpt +++ /dev/null @@ -1,18 +0,0 @@ -# nprocs: 8 - -# Test: CuSi7 # -LATVEC_SCALE: 8.8817121463 8.8817121463 8.8817121463 -LATVEC: -1 0 0 -0 1 0 -0 0 1 -MESH_SPACING: 0.4 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 - - -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 diff --git a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.ion b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.ion deleted file mode 100644 index d774dd87..00000000 --- a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.ion +++ /dev/null @@ -1,30 +0,0 @@ - #========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# ATOMIC_MASS: #(optional, for MD only) -# COORD: -# -# ... -# RELAX: #(optional) -# -# ... - -# this is a comment - -ATOM_TYPE: Al # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.02 0.03 0.05 - 0.51 0.53 0.01 - -ATOM_TYPE: Si # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.52 0.01 0.55 - 0.03 0.53 0.54 - 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 deleted file mode 100644 index 8af925e9..00000000 --- a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout +++ /dev/null @@ -1,129 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:11:04 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 8.881712 8.881712 8.881712 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 22 22 22 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 20 -NSTATES: 13 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 1.63E-04 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: AlSi_orthogonal_quick_scf.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -8.881712146300000 0.000000000000000 0.000000000000000 -0.000000000000000 8.881712146300000 0.000000000000000 -0.000000000000000 0.000000000000000 8.881712146300000 -Volume : 7.0063218091E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.403714 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : AlSi_orthogonal_quick_scf.out -Total number of atom types : 2 -Total number of atoms : 4 -Total number of electrons : 14 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 7.67 7.67 7.67 -Number of atoms of type 1 : 2 -Atom type 2 (valence electrons) : Si 4 -Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 7.67 7.67 7.67 -Number of atoms of type 2 : 2 -Estimated total memory usage : 33.96 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2301411356E+00 8.872E-02 1.926 -2 -3.2329700511E+00 6.145E-02 1.927 -3 -3.2330499008E+00 4.295E-02 0.281 -4 -3.2329005034E+00 9.302E-03 0.378 -5 -3.2328990340E+00 5.714E-03 0.265 -6 -3.2328989251E+00 1.978E-03 0.403 -7 -3.2328989295E+00 9.742E-04 0.229 -8 -3.2328990490E+00 4.319E-04 0.222 -9 -3.2328990441E+00 1.120E-04 0.229 -10 -3.2328990470E+00 7.099E-05 0.215 -11 -3.2328990464E+00 1.566E-05 0.218 -12 -3.2328990441E+00 9.095E-06 0.227 -13 -3.2328990442E+00 1.883E-06 0.226 -14 -3.2328990433E+00 1.269E-06 0.291 -15 -3.2328990443E+00 2.775E-07 0.222 -Total number of SCF: 15 -==================================================================== - Energy -==================================================================== -Free energy per atom : -3.2328990443E+00 (Ha/atom) -Total free energy : -1.2931596177E+01 (Ha) -Band structure energy : -6.6077854263E-01 (Ha) -Exchange correlation energy : -4.8040502459E+00 (Ha) -Self and correction energy : -2.0626348848E+01 (Ha) -Entropy*kb*T : -2.0856376602E-10 (Ha) -Fermi level : 1.2065345517E-01 (Ha) -Average force : 6.3881417473E-03 (Ha/Bohr) -Maximum force : 8.2566885671E-03 (Ha/Bohr) -Time for force calculation : 0.759 (sec) -Stress (GPa): - 7.3641587473 -0.0261557686 -0.0218241635 - -0.0261557686 7.2189659956 0.0616646316 - -0.0218241635 0.0616646316 5.5985859978 -Pressure : -6.7272369136E+00 (GPa) -Maximum stress : 7.3641587473E+00 (GPa) -Time for stress calculation : 1.872 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 10.377 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refstatic b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refstatic deleted file mode 100644 index 042d90e1..00000000 --- a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refstatic +++ /dev/null @@ -1,13 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Fractional coordinates of atoms: - 0.0200000000 0.0300000000 0.0500000000 - 0.5100000000 0.5300000000 0.0100000000 - 0.5200000000 0.0100000000 0.5500000000 - 0.0300000000 0.5300000000 0.5400000000 -Atomic forces (Ha/Bohr): - 0.0022630519 -0.0052091949 -0.0059929785 - 0.0018669367 0.0009318506 0.0034365857 - -0.0054763079 -0.0015479116 -0.0016964615 - 0.0013463193 0.0058252558 0.0042528543 diff --git a/tests/AlSi_orthogonal_quick_scf/standard/output.sparc b/tests/AlSi_orthogonal_quick_scf/standard/output.sparc deleted file mode 100644 index 1cfcf81c..00000000 --- a/tests/AlSi_orthogonal_quick_scf/standard/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:50:31 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:50:31 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/CuSi7/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 -Rsrc Used: cput=00:00:36,vmem=0kb,walltime=00:00:05,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-r.pace.gatech.edu -End PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 ---------------------------------------- diff --git a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.inpt b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.inpt deleted file mode 100644 index b3bb55bb..00000000 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.inpt +++ /dev/null @@ -1,25 +0,0 @@ -# nprocs: 8 - -# Test: CuSi7 # -LATVEC_SCALE: 6.9670948946E+00 6.9670948946E+00 6.9670948946E+00 -LATVEC: -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 -MESH_SPACING: 0.2 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 - -KPOINT_GRID: 2 2 2 - -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 - -RELAX_FLAG: 1 -RELAX_METHOD: LBFGS - -PRINT_RELAXOUT: 1 -RESTART_FLAG: 0 \ No newline at end of file diff --git a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.ion b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.ion deleted file mode 100644 index 736250c9..00000000 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.ion +++ /dev/null @@ -1,29 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# ATOMIC_MASS: #(optional, for MD only) -# COORD: -# -# ... -# RELAX: #(optional) -# -# ... - -# this is a comment - -ATOM_TYPE: Al # atom type -N_TYPE_ATOM: 1 # number of atoms of this type -PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.00 0.00 0.00 - -ATOM_TYPE: Si # atom type -N_TYPE_ATOM: 1 # number of atoms of this type -PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.52 0.53 0.52 - - 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 deleted file mode 100644 index 8712d174..00000000 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt +++ /dev/null @@ -1,35 +0,0 @@ -:RELAXSTEP: 1 -:R: - 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 3.6577248197E+00 3.6228893452E+00 3.6577248197E+00 -:F: - 1.1312285107E-01 8.7363262312E-02 1.1312288648E-01 - -1.1312285107E-01 -8.7363262312E-02 -1.1312288648E-01 -:RELAXSTEP: 2 -:R: - 2.1941531090E-03 1.6945150498E-03 2.1941537959E-03 - 3.6555306666E+00 3.6211948301E+00 3.6555306659E+00 -:F: - 1.1039439639E-01 8.5412891485E-02 1.1039439321E-01 - -1.1039439639E-01 -8.5412891485E-02 -1.1039439321E-01 -:RELAXSTEP: 3 -:R: - 4.7353912335E-02 3.6634926342E-02 4.7353911719E-02 - 3.6103709073E+00 3.5862544188E+00 3.6103709079E+00 -:F: - 5.2501769412E-02 4.2846243920E-02 5.2501779944E-02 - -5.2501769412E-02 -4.2846243920E-02 -5.2501779944E-02 -:RELAXSTEP: 4 -:R: - 8.8820679223E-02 7.0411612500E-02 8.8820686579E-02 - 3.5689041404E+00 3.5524777327E+00 3.5689041331E+00 -:F: - -2.3248677554E-03 -9.0789204096E-04 -2.3248825168E-03 - 2.3248677554E-03 9.0789204096E-04 2.3248825168E-03 -:RELAXSTEP: 5 -:R: - 8.7173628777E-02 6.9431798997E-02 8.7173630582E-02 - 3.5705511909E+00 3.5534575462E+00 3.5705511891E+00 -:F: - -1.2327375677E-04 3.3922154853E-04 -1.2327432134E-04 - 1.2327375677E-04 -3.3922154853E-04 1.2327432134E-04 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 deleted file mode 100644 index 599c3eca..00000000 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout +++ /dev/null @@ -1,253 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:24 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 6.967095 6.967095 6.967095 -LATVEC: -0.000000000000000 0.500000000000000 0.500000000000000 -0.500000000000000 0.000000000000000 0.500000000000000 -0.500000000000000 0.500000000000000 0.000000000000000 -FD_GRID: 25 25 25 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 2 2 2 -KPOINT_SHIFT: 5.000000e-01 5.000000e-01 5.000000e-01 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 35 -NSTATES: 9 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -RELAX_FLAG: 1 -RELAX_METHOD: LBFGS -RELAX_NITER: 100 -L_HISTORY: 20 -L_FINIT_STP: 0.005000 -L_MAXMOV: 0.200000 -L_AUTOSCALE: 1 -L_LINEOPT: 1 -L_ICURV: 1.000000 -TOL_RELAX: 5.00E-04 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 3.88E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_RELAXOUT: 1 -OUTPUT_FILE: AlSi_primitive_quick_relax.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -0.000000000000000 3.483547447300000 3.483547447300000 -3.483547447300000 0.000000000000000 3.483547447300000 -3.483547447300000 3.483547447300000 0.000000000000000 -Volume : 8.4546412886E+01 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.197059 (Bohr) -Number of symmetry adapted k-points: 4 -Output printed to : AlSi_primitive_quick_relax.out -Total number of atom types : 2 -Total number of atoms : 2 -Total number of electrons : 7 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 7.88 7.88 7.88 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Si 4 -Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 7.88 7.88 7.88 -Number of atoms of type 2 : 1 -Estimated total memory usage : 78.44 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8891252954E+00 1.269E-01 77.920 -2 -2.8882457512E+00 9.283E-02 77.921 -3 -2.8869803216E+00 7.452E-03 16.686 -4 -2.8869750796E+00 4.691E-03 16.599 -5 -2.8869719160E+00 7.589E-04 17.674 -6 -2.8869719189E+00 4.774E-04 16.282 -7 -2.8869719001E+00 1.933E-05 16.132 -8 -2.8869719001E+00 1.427E-05 15.807 -9 -2.8869719008E+00 1.110E-06 15.887 -10 -2.8869719058E+00 5.713E-07 15.763 -Total number of SCF: 10 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.8869719058E+00 (Ha/atom) -Total free energy : -5.7739438116E+00 (Ha) -Band structure energy : 2.4072122576E+00 (Ha) -Exchange correlation energy : -3.3642201582E+00 (Ha) -Self and correction energy : -1.0315253580E+01 (Ha) -Entropy*kb*T : -4.7585244169E-10 (Ha) -Fermi level : 6.2379130063E-01 (Ha) -Average force : 1.8227974787E-01 (Ha/Bohr) -Maximum force : 1.8227974787E-01 (Ha/Bohr) -Time for force calculation : 6.161 (sec) -Pressure : 6.5074106182E+02 (GPa) -Maximum stress : 6.5379223227E+02 (GPa) -Time for stress calculation : 16.357 (sec) -Relax time : 255.785 (sec) -===================================================================== - Self Consistent Field (SCF#2) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8876088548E+00 1.260E-03 17.306 -2 -2.8876087258E+00 8.750E-04 17.307 -3 -2.8876086266E+00 1.113E-04 16.019 -4 -2.8876086244E+00 5.593E-05 15.900 -5 -2.8876086284E+00 3.526E-06 15.964 -6 -2.8876086246E+00 1.982E-06 15.912 -7 -2.8876086258E+00 1.185E-07 15.864 -Total number of SCF: 7 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.8876086258E+00 (Ha/atom) -Total free energy : -5.7752172516E+00 (Ha) -Band structure energy : 2.4070163949E+00 (Ha) -Exchange correlation energy : -3.3641517263E+00 (Ha) -Self and correction energy : -1.0315256741E+01 (Ha) -Entropy*kb*T : -6.9773649296E-11 (Ha) -Fermi level : 6.2553907960E-01 (Ha) -Average force : 1.7795844132E-01 (Ha/Bohr) -Maximum force : 1.7795844132E-01 (Ha/Bohr) -Time for force calculation : 4.377 (sec) -Pressure : 6.5030201836E+02 (GPa) -Maximum stress : 6.5319378217E+02 (GPa) -Time for stress calculation : 14.166 (sec) -Relax time : 139.588 (sec) -===================================================================== - Self Consistent Field (SCF#3) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8973850247E+00 2.632E-02 17.493 -2 -2.8973271725E+00 1.819E-02 17.494 -3 -2.8972824868E+00 2.325E-03 16.169 -4 -2.8972817482E+00 1.168E-03 16.195 -5 -2.8972817166E+00 7.230E-05 16.072 -6 -2.8972817192E+00 3.951E-05 15.967 -7 -2.8972817185E+00 2.426E-06 15.916 -8 -2.8972817181E+00 7.792E-07 15.900 -Total number of SCF: 8 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.8972817181E+00 (Ha/atom) -Total free energy : -5.7945634361E+00 (Ha) -Band structure energy : 2.4039575406E+00 (Ha) -Exchange correlation energy : -3.3631068217E+00 (Ha) -Self and correction energy : -1.0315289053E+01 (Ha) -Entropy*kb*T : -5.9929374547E-10 (Ha) -Fermi level : 6.2386688208E-01 (Ha) -Average force : 8.5724403216E-02 (Ha/Bohr) -Maximum force : 8.5724403216E-02 (Ha/Bohr) -Time for force calculation : 3.929 (sec) -Pressure : 6.4361134736E+02 (GPa) -Maximum stress : 6.4416040813E+02 (GPa) -Time for stress calculation : 14.345 (sec) -Relax time : 152.864 (sec) -===================================================================== - Self Consistent Field (SCF#4) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8835879438E+00 1.039E-01 19.056 -2 -2.8887466233E+00 7.294E-02 19.058 -3 -2.9000959065E+00 6.075E-03 16.161 -4 -2.9000919450E+00 3.632E-03 16.086 -5 -2.9000895571E+00 4.711E-04 16.035 -6 -2.9000895565E+00 6.138E-05 15.951 -7 -2.9000895538E+00 1.850E-05 15.737 -8 -2.9000895540E+00 3.494E-06 15.759 -9 -2.9000895542E+00 8.096E-07 15.704 -Total number of SCF: 9 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.9000895542E+00 (Ha/atom) -Total free energy : -5.8001791085E+00 (Ha) -Band structure energy : 2.4030685793E+00 (Ha) -Exchange correlation energy : -3.3627995130E+00 (Ha) -Self and correction energy : -1.0315293129E+01 (Ha) -Entropy*kb*T : -1.1532109320E-09 (Ha) -Fermi level : 6.2332916116E-01 (Ha) -Average force : 3.4109172893E-03 (Ha/Bohr) -Maximum force : 3.4109172893E-03 (Ha/Bohr) -Time for force calculation : 4.045 (sec) -Pressure : 6.4165741493E+02 (GPa) -Maximum stress : 6.4166037603E+02 (GPa) -Time for stress calculation : 13.872 (sec) -Relax time : 169.229 (sec) -===================================================================== - Self Consistent Field (SCF#5) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000940610E+00 5.135E-04 17.159 -2 -2.9000941033E+00 3.647E-04 17.160 -3 -2.9000941386E+00 3.059E-05 16.001 -4 -2.9000941388E+00 1.956E-05 15.736 -5 -2.9000941387E+00 2.860E-06 15.641 -6 -2.9000941383E+00 7.322E-07 15.845 -Total number of SCF: 6 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.9000941383E+00 (Ha/atom) -Total free energy : -5.8001882766E+00 (Ha) -Band structure energy : 2.4030667693E+00 (Ha) -Exchange correlation energy : -3.3627990789E+00 (Ha) -Self and correction energy : -1.0315293122E+01 (Ha) -Entropy*kb*T : -1.1598942961E-09 (Ha) -Fermi level : 6.2332381382E-01 (Ha) -Average force : 3.8139774042E-04 (Ha/Bohr) -Maximum force : 3.8139774042E-04 (Ha/Bohr) -Time for force calculation : 4.130 (sec) -Pressure : 6.4165438377E+02 (GPa) -Maximum stress : 6.4165449566E+02 (GPa) -Time for stress calculation : 13.907 (sec) -Relax time : 118.912 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 843.029 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.inpt b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.inpt deleted file mode 100644 index d00b4b78..00000000 --- a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.inpt +++ /dev/null @@ -1,25 +0,0 @@ -# nprocs: 8 - -# Test: CuSi7 # -LATVEC_SCALE: 6.9670948946E+00 6.9670948946E+00 6.9670948946E+00 -LATVEC: -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 -MESH_SPACING: 0.3 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 - -KPOINT_GRID: 2 2 2 - -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 - -RELAX_FLAG: 1 -RELAX_METHOD: LBFGS - -PRINT_RELAXOUT: 1 -RESTART_FLAG: 0 \ No newline at end of file diff --git a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.ion b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.ion deleted file mode 100644 index 736250c9..00000000 --- a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.ion +++ /dev/null @@ -1,29 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# ATOMIC_MASS: #(optional, for MD only) -# COORD: -# -# ... -# RELAX: #(optional) -# -# ... - -# this is a comment - -ATOM_TYPE: Al # atom type -N_TYPE_ATOM: 1 # number of atoms of this type -PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.00 0.00 0.00 - -ATOM_TYPE: Si # atom type -N_TYPE_ATOM: 1 # number of atoms of this type -PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.52 0.53 0.52 - - diff --git a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refgeopt b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refgeopt deleted file mode 100644 index 68836d2f..00000000 --- a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refgeopt +++ /dev/null @@ -1,35 +0,0 @@ -:RELAXSTEP: 1 -:R: - 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 3.6577248197E+00 3.6228893452E+00 3.6577248197E+00 -:F: - 1.1311167651E-01 8.7350346518E-02 1.1311168009E-01 - -1.1311167651E-01 -8.7350346518E-02 -1.1311168009E-01 -:RELAXSTEP: 2 -:R: - 2.1941780750E-03 1.6944511928E-03 2.1941781446E-03 - 3.6555306416E+00 3.6211948940E+00 3.6555306415E+00 -:F: - 1.1038196098E-01 8.5398734953E-02 1.1038196102E-01 - -1.1038196098E-01 -8.5398734953E-02 -1.1038196102E-01 -:RELAXSTEP: 3 -:R: - 4.7326492713E-02 3.6611774109E-02 4.7326492799E-02 - 3.6103983270E+00 3.5862775711E+00 3.6103983269E+00 -:F: - 5.2515886636E-02 4.2849606028E-02 5.2515886891E-02 - -5.2515886636E-02 -4.2849606028E-02 -5.2515886891E-02 -:RELAXSTEP: 4 -:R: - 8.8796963586E-02 7.0385764649E-02 8.8796963867E-02 - 3.5689278561E+00 3.5525035805E+00 3.5689278558E+00 -:F: - -2.3018770232E-03 -8.8536059411E-04 -2.3018771364E-03 - 2.3018770232E-03 8.8536059411E-04 2.3018771364E-03 -:RELAXSTEP: 5 -:R: - 8.7167325579E-02 6.9421872564E-02 8.7167325814E-02 - 3.5705574941E+00 3.5534674726E+00 3.5705574939E+00 -:F: - -1.2375786255E-04 3.3996040974E-04 -1.2375761043E-04 - 1.2375786255E-04 -3.3996040974E-04 1.2375761043E-04 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 deleted file mode 100644 index 47c4d802..00000000 --- a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout +++ /dev/null @@ -1,252 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:11:10 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 6.967095 6.967095 6.967095 -LATVEC: -0.000000000000000 0.500000000000000 0.500000000000000 -0.500000000000000 0.000000000000000 0.500000000000000 -0.500000000000000 0.500000000000000 0.000000000000000 -FD_GRID: 16 16 16 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 2 2 2 -KPOINT_SHIFT: 5.000000e-01 5.000000e-01 5.000000e-01 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 25 -NSTATES: 9 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -RELAX_FLAG: 1 -RELAX_METHOD: LBFGS -RELAX_NITER: 100 -L_HISTORY: 20 -L_FINIT_STP: 0.005000 -L_MAXMOV: 0.200000 -L_AUTOSCALE: 1 -L_LINEOPT: 1 -L_ICURV: 1.000000 -TOL_RELAX: 5.00E-04 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 9.48E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_RELAXOUT: 1 -OUTPUT_FILE: AlSi_primitive_quick_relax.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -0.000000000000000 3.483547447300000 3.483547447300000 -3.483547447300000 0.000000000000000 3.483547447300000 -3.483547447300000 3.483547447300000 0.000000000000000 -Volume : 8.4546412886E+01 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.307905 (Bohr) -Number of symmetry adapted k-points: 4 -Output printed to : AlSi_primitive_quick_relax.out -Total number of atom types : 2 -Total number of atoms : 2 -Total number of electrons : 7 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 8.62 8.62 8.62 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Si 4 -Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 8.62 8.62 8.62 -Number of atoms of type 2 : 1 -Estimated total memory usage : 20.56 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8893338577E+00 1.269E-01 17.510 -2 -2.8882136729E+00 9.278E-02 17.511 -3 -2.8869472782E+00 7.350E-03 3.378 -4 -2.8869396282E+00 3.021E-03 3.354 -5 -2.8869386660E+00 6.992E-04 3.306 -6 -2.8869386396E+00 1.147E-04 3.302 -7 -2.8869386385E+00 1.756E-05 3.230 -8 -2.8869386382E+00 1.289E-06 4.319 -9 -2.8869386387E+00 7.504E-07 3.310 -Total number of SCF: 9 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.8869386387E+00 (Ha/atom) -Total free energy : -5.7738772774E+00 (Ha) -Band structure energy : 2.4072705565E+00 (Ha) -Exchange correlation energy : -3.3642179228E+00 (Ha) -Self and correction energy : -1.0315281649E+01 (Ha) -Entropy*kb*T : -1.3506304114E-10 (Ha) -Fermi level : 6.7385681074E-01 (Ha) -Average force : 1.8225966798E-01 (Ha/Bohr) -Maximum force : 1.8225966798E-01 (Ha/Bohr) -Time for force calculation : 3.387 (sec) -Pressure : 6.5073497569E+02 (GPa) -Maximum stress : 6.5378247149E+02 (GPa) -Time for stress calculation : 10.416 (sec) -Relax time : 63.615 (sec) -===================================================================== - Self Consistent Field (SCF#2) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8875772441E+00 1.259E-03 4.888 -2 -2.8875771126E+00 8.690E-04 4.889 -3 -2.8875770142E+00 1.105E-04 3.189 -4 -2.8875770124E+00 4.833E-05 3.212 -5 -2.8875770121E+00 3.714E-06 3.181 -6 -2.8875770125E+00 1.361E-06 3.140 -7 -2.8875770124E+00 1.008E-07 3.177 -Total number of SCF: 7 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.8875770124E+00 (Ha/atom) -Total free energy : -5.7751540248E+00 (Ha) -Band structure energy : 2.4070718509E+00 (Ha) -Exchange correlation energy : -3.3641494649E+00 (Ha) -Self and correction energy : -1.0315285043E+01 (Ha) -Entropy*kb*T : -9.0197332746E-11 (Ha) -Fermi level : 6.7342173098E-01 (Ha) -Average force : 1.7793622048E-01 (Ha/Bohr) -Maximum force : 1.7793622048E-01 (Ha/Bohr) -Time for force calculation : 2.174 (sec) -Pressure : 6.5029597944E+02 (GPa) -Maximum stress : 6.5318413588E+02 (GPa) -Time for stress calculation : 7.984 (sec) -Relax time : 37.866 (sec) -===================================================================== - Self Consistent Field (SCF#3) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8973841318E+00 2.642E-02 3.633 -2 -2.8973234118E+00 1.814E-02 3.633 -3 -2.8972787548E+00 2.316E-03 3.244 -4 -2.8972781240E+00 1.003E-03 3.312 -5 -2.8972780908E+00 7.606E-05 3.203 -6 -2.8972780944E+00 2.628E-05 3.216 -7 -2.8972780942E+00 2.121E-06 3.174 -8 -2.8972780948E+00 2.658E-07 3.148 -Total number of SCF: 8 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.8972780948E+00 (Ha/atom) -Total free energy : -5.7945561895E+00 (Ha) -Band structure energy : 2.4039593034E+00 (Ha) -Exchange correlation energy : -3.3631056178E+00 (Ha) -Self and correction energy : -1.0315319843E+01 (Ha) -Entropy*kb*T : -8.1852827488E-11 (Ha) -Fermi level : 6.7217570838E-01 (Ha) -Average force : 8.5743369784E-02 (Ha/Bohr) -Maximum force : 8.5743369784E-02 (Ha/Bohr) -Time for force calculation : 2.028 (sec) -Pressure : 6.4360092634E+02 (GPa) -Maximum stress : 6.4414687140E+02 (GPa) -Time for stress calculation : 8.114 (sec) -Relax time : 38.433 (sec) -===================================================================== - Self Consistent Field (SCF#4) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8939985255E+00 7.933E-02 3.545 -2 -2.8973087021E+00 5.618E-02 3.545 -3 -2.9001501996E+00 3.092E-03 3.259 -4 -2.9001492333E+00 1.648E-03 3.206 -5 -2.9001489190E+00 2.902E-04 3.177 -6 -2.9001489136E+00 3.496E-05 3.189 -7 -2.9001489131E+00 1.736E-05 3.163 -8 -2.9001489131E+00 1.297E-06 3.176 -9 -2.9001489127E+00 4.925E-07 3.142 -Total number of SCF: 9 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.9001489127E+00 (Ha/atom) -Total free energy : -5.8002978254E+00 (Ha) -Band structure energy : 2.4029591639E+00 (Ha) -Exchange correlation energy : -3.3627997768E+00 (Ha) -Self and correction energy : -1.0315324027E+01 (Ha) -Entropy*kb*T : -8.3533526329E-11 (Ha) -Fermi level : 6.7184789748E-01 (Ha) -Average force : 3.3735944573E-03 (Ha/Bohr) -Maximum force : 3.3735944573E-03 (Ha/Bohr) -Time for force calculation : 1.880 (sec) -Pressure : 6.4162100237E+02 (GPa) -Maximum stress : 6.4162673999E+02 (GPa) -Time for stress calculation : 7.866 (sec) -Relax time : 40.849 (sec) -===================================================================== - Self Consistent Field (SCF#5) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9001514349E+00 5.228E-04 3.550 -2 -2.9001514551E+00 3.705E-04 3.551 -3 -2.9001514708E+00 3.377E-05 3.287 -4 -2.9001514706E+00 2.050E-05 3.442 -5 -2.9001514705E+00 2.943E-06 3.183 -6 -2.9001514747E+00 3.354E-07 3.154 -Total number of SCF: 6 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.9001514747E+00 (Ha/atom) -Total free energy : -5.8003029494E+00 (Ha) -Band structure energy : 2.4029607805E+00 (Ha) -Exchange correlation energy : -3.3627991913E+00 (Ha) -Self and correction energy : -1.0315324033E+01 (Ha) -Entropy*kb*T : -8.3204521516E-11 (Ha) -Fermi level : 6.7184424921E-01 (Ha) -Average force : 3.8236766975E-04 (Ha/Bohr) -Maximum force : 3.8236766975E-04 (Ha/Bohr) -Time for force calculation : 1.870 (sec) -Pressure : 6.4161851875E+02 (GPa) -Maximum stress : 6.4162969997E+02 (GPa) -Time for stress calculation : 7.837 (sec) -Relax time : 31.610 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 214.818 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/AlSi_primitive_quick_relax/standard/output.sparc b/tests/AlSi_primitive_quick_relax/standard/output.sparc deleted file mode 100644 index 1cfcf81c..00000000 --- a/tests/AlSi_primitive_quick_relax/standard/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:50:31 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:50:31 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/CuSi7/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 -Rsrc Used: cput=00:00:36,vmem=0kb,walltime=00:00:05,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-r.pace.gatech.edu -End PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 ---------------------------------------- diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.inpt b/tests/Au_fcc211/high_accuracy/Au_fcc211.inpt deleted file mode 100644 index edc36855..00000000 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.inpt +++ /dev/null @@ -1,24 +0,0 @@ -# nprocs: 24 -# Test: Au # -LATVEC: -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 -LATVEC_SCALE: 21.778888860545663 10.889444430272832 10.889444430272832 -MESH_SPACING: 0.1 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -ELEC_TEMP_TYPE: fermi-dirac -ELEC_TEMP: 3000 -TOL_SCF: 1e-6 -#ELEC_TEMP: -CALC_PRES: 1 -CALC_STRESS: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker - - - diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.ion b/tests/Au_fcc211/high_accuracy/Au_fcc211.ion deleted file mode 100644 index 54879639..00000000 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.ion +++ /dev/null @@ -1,23 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Au # atom type followed with valence charge -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -ATOMIC_MASS: 196.96657 -COORD_FRAC: # coordinates follows -0.00 0.03 0.01 -0.48 0.10 0.08 diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.refout b/tests/Au_fcc211/high_accuracy/Au_fcc211.refout deleted file mode 100644 index bdde9883..00000000 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.refout +++ /dev/null @@ -1,126 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 15-Nov-2022 Start time: 09:46:22 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 21.778889 10.889444 10.889444 -LATVEC: -0.000000000000000 0.500000000000000 0.500000000000000 -0.500000000000000 0.000000000000000 0.500000000000000 -0.500000000000000 0.500000000000000 0.000000000000000 -FD_GRID: 154 77 77 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: fermi-dirac -SMEARING: 0.009500432 -CHEB_DEGREE: 50 -NSTATES: 28 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 1.00E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: Au_fcc211.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -0.000000000000000 10.889444430272832 10.889444430272832 -5.444722215136416 0.000000000000000 5.444722215136416 -5.444722215136416 5.444722215136416 0.000000000000000 -Volume : 6.4563516027E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.100000 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Au_fcc211.out -Total number of atom types : 1 -Total number of atoms : 2 -Total number of electrons : 38 -Atom type 1 (valence electrons) : Au 19 -Pseudopotential : ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.50 6.50 6.50 -Number of atoms of type 1 : 2 -Estimated total memory usage : 3.25 GB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4305643810E+02 7.498E-02 1048.124 -2 -1.4341791905E+02 1.948E-02 1048.125 -3 -1.4348728572E+02 1.780E-02 516.725 -4 -1.4349621626E+02 1.330E-02 516.132 -5 -1.4349697754E+02 4.872E-03 518.463 -6 -1.4349725034E+02 2.244E-03 508.330 -7 -1.4349733258E+02 1.163E-03 504.291 -8 -1.4349736682E+02 6.432E-04 489.992 -9 -1.4349737574E+02 2.011E-04 462.309 -10 -1.4349737769E+02 1.378E-04 468.714 -11 -1.4349737836E+02 4.205E-05 441.058 -12 -1.4349737846E+02 2.062E-05 422.998 -13 -1.4349737849E+02 9.098E-06 414.791 -14 -1.4349737850E+02 4.436E-06 400.536 -15 -1.4349737850E+02 2.429E-06 404.577 -16 -1.4349737850E+02 1.402E-06 390.144 -17 -1.4349737850E+02 5.221E-07 386.748 -Total number of SCF: 17 -==================================================================== - Energy -==================================================================== -Free energy per atom : -1.4349737850E+02 (Ha/atom) -Total free energy : -2.8699475700E+02 (Ha) -Band structure energy : -4.5066136507E+01 (Ha) -Exchange correlation energy : -4.6632631542E+01 (Ha) -Self and correction energy : -2.4623761191E+02 (Ha) -Entropy*kb*T : -1.4002339581E-02 (Ha) -Fermi level : -1.2670991642E-01 (Ha) -Average force : 4.8151246055E-03 (Ha/Bohr) -Maximum force : 4.8151246055E-03 (Ha/Bohr) -Time for force calculation : 23.632 (sec) -Stress (GPa): - 13.0820436326 2.0984800739 2.0984934108 - 2.0984800739 13.3676867638 -2.1367253069 - 2.0984934108 -2.1367253069 13.3676953070 -Pressure : -1.3272475234E+01 (GPa) -Maximum stress : 1.3367695307E+01 (GPa) -Time for stress calculation : 51.259 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 8796.392 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic b/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic deleted file mode 100644 index 669012a4..00000000 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic +++ /dev/null @@ -1,9 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Fractional coordinates of atoms: - 0.0000000000 0.0300000000 0.0100000000 - 0.4800000000 0.1000000000 0.0800000000 -Atomic forces (Ha/Bohr): - -0.0044906373 0.0012287548 0.0012287241 - 0.0044906373 -0.0012287548 -0.0012287241 diff --git a/tests/Au_fcc211/high_accuracy/output.sparc b/tests/Au_fcc211/high_accuracy/output.sparc deleted file mode 100644 index 3a6512b8..00000000 --- a/tests/Au_fcc211/high_accuracy/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:59:53 EDT 2021 -Job ID: 7040495.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:59:53 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/Au_fcc211/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 18:00:03 EDT 2021 -Job ID: 7040495.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 -Rsrc Used: cput=00:03:29,vmem=0kb,walltime=00:00:10,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-5-l.pace.gatech.edu -End PBS Epilogue Wed Oct 27 18:00:03 EDT 2021 ---------------------------------------- diff --git a/tests/Au_fcc211/standard/Au_fcc211.inpt b/tests/Au_fcc211/standard/Au_fcc211.inpt deleted file mode 100644 index 4ef43a17..00000000 --- a/tests/Au_fcc211/standard/Au_fcc211.inpt +++ /dev/null @@ -1,26 +0,0 @@ -# nprocs: 24 -# Test: Au # -LATVEC: -0.0 0.5 0.5 -0.5 0.0 0.5 -0.5 0.5 0.0 -LATVEC_SCALE: 21.778888860545663 10.889444430272832 10.889444430272832 -MESH_SPACING: 0.2 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -ELEC_TEMP_TYPE: fermi-dirac -ELEC_TEMP: 3000 -TOL_SCF: 1e-6 -TOL_POISSON: 1e-8 -TOL_PSEUDOCHARGE: 1e-8 -#ELEC_TEMP: -CALC_PRES: 1 -CALC_STRESS: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker - - - diff --git a/tests/Au_fcc211/standard/Au_fcc211.ion b/tests/Au_fcc211/standard/Au_fcc211.ion deleted file mode 100644 index 54879639..00000000 --- a/tests/Au_fcc211/standard/Au_fcc211.ion +++ /dev/null @@ -1,23 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Au # atom type followed with valence charge -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -ATOMIC_MASS: 196.96657 -COORD_FRAC: # coordinates follows -0.00 0.03 0.01 -0.48 0.10 0.08 diff --git a/tests/Au_fcc211/standard/Au_fcc211.refout b/tests/Au_fcc211/standard/Au_fcc211.refout deleted file mode 100644 index c863a00d..00000000 --- a/tests/Au_fcc211/standard/Au_fcc211.refout +++ /dev/null @@ -1,125 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:54 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 21.778889 10.889444 10.889444 -LATVEC: -0.000000000000000 0.500000000000000 0.500000000000000 -0.500000000000000 0.000000000000000 0.500000000000000 -0.500000000000000 0.500000000000000 0.000000000000000 -FD_GRID: 77 39 39 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: fermi-dirac -SMEARING: 0.009500432 -CHEB_DEGREE: 35 -NSTATES: 28 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 3.93E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: Au_fcc211.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -0.000000000000000 10.889444430272832 10.889444430272832 -5.444722215136416 0.000000000000000 5.444722215136416 -5.444722215136416 5.444722215136416 0.000000000000000 -Volume : 6.4563516027E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing in x-direction : 0.200000 (Bohr) -Mesh spacing in y-direction : 0.197436 (Bohr) -Mesh spacing in z direction : 0.197436 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Au_fcc211.out -Total number of atom types : 1 -Total number of atoms : 2 -Total number of electrons : 38 -Atom type 1 (valence electrons) : Au 19 -Pseudopotential : ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 7.00 7.00 6.91 -Number of atoms of type 1 : 2 -Estimated total memory usage : 427.11 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4345462117E+02 4.515E-02 71.382 -2 -1.4349522100E+02 1.522E-02 71.382 -3 -1.4349719992E+02 8.683E-03 29.469 -4 -1.4349715530E+02 4.580E-03 28.954 -5 -1.4349727662E+02 1.832E-03 28.999 -6 -1.4349734990E+02 8.333E-04 28.994 -7 -1.4349737562E+02 2.839E-04 27.726 -8 -1.4349738097E+02 1.142E-04 25.767 -9 -1.4349738182E+02 5.139E-05 25.900 -10 -1.4349738212E+02 1.339E-05 25.549 -11 -1.4349738214E+02 9.150E-06 24.302 -12 -1.4349738214E+02 3.099E-06 24.819 -13 -1.4349738215E+02 1.847E-06 24.262 -14 -1.4349738214E+02 8.662E-07 23.573 -Total number of SCF: 14 -==================================================================== - Energy -==================================================================== -Free energy per atom : -1.4349738214E+02 (Ha/atom) -Total free energy : -2.8699476429E+02 (Ha) -Band structure energy : -4.5066129260E+01 (Ha) -Exchange correlation energy : -4.6632631501E+01 (Ha) -Self and correction energy : -2.4623762420E+02 (Ha) -Entropy*kb*T : -1.4002582631E-02 (Ha) -Fermi level : -1.2670978605E-01 (Ha) -Average force : 4.8110039409E-03 (Ha/Bohr) -Maximum force : 4.8110039409E-03 (Ha/Bohr) -Time for force calculation : 2.674 (sec) -Stress (GPa): - 13.0838367024 2.0983134227 2.0983764447 - 2.0983134227 13.3697085674 -2.1364223561 - 2.0983764447 -2.1364223561 13.3696160527 -Pressure : -1.3274387107E+01 (GPa) -Maximum stress : 1.3369708567E+01 (GPa) -Time for stress calculation : 6.715 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 456.860 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/Au_fcc211/standard/Au_fcc211.refstatic b/tests/Au_fcc211/standard/Au_fcc211.refstatic deleted file mode 100644 index f7270106..00000000 --- a/tests/Au_fcc211/standard/Au_fcc211.refstatic +++ /dev/null @@ -1,9 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Fractional coordinates of atoms: - 0.0000000000 0.0300000000 0.0100000000 - 0.4800000000 0.1000000000 0.0800000000 -Atomic forces (Ha/Bohr): - -0.0044876353 0.0012258089 0.0012264913 - 0.0044876353 -0.0012258089 -0.0012264913 diff --git a/tests/Au_fcc211/standard/output.sparc b/tests/Au_fcc211/standard/output.sparc deleted file mode 100644 index 3a6512b8..00000000 --- a/tests/Au_fcc211/standard/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:59:53 EDT 2021 -Job ID: 7040495.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:59:53 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/Au_fcc211/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 18:00:03 EDT 2021 -Job ID: 7040495.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 -Rsrc Used: cput=00:03:29,vmem=0kb,walltime=00:00:10,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-5-l.pace.gatech.edu -End PBS Epilogue Wed Oct 27 18:00:03 EDT 2021 ---------------------------------------- diff --git a/tests/Au_wire_d3/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 b/tests/Au_wire_d3/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 deleted file mode 100644 index e7105ddd..00000000 --- a/tests/Au_wire_d3/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 +++ /dev/null @@ -1,3580 +0,0 @@ -Au ONCVPSP-4.0.1 r_core= 2.51184 2.43782 2.51184 2.42328 - 79.0000 19.0000 210704 zatom,zion,pspd - 8 11 3 4 500 0 pspcod,pspxc,lmax,lloc,mmax,r2well - 4.99000000 5.00000000 0.00000000 rchrg fchrg qchrg - 2 2 2 1 0 nproj - 1 1 extension_switch - 0 -3.7101947641366E+00 -4.0270457532247E-01 - 1 0.0000000000000E+00 -2.4465984793665E-12 3.4710206930910E-11 - 2 1.0000000000000E-02 2.8766010651950E-02 -2.9138250660988E-02 - 3 2.0000000000000E-02 5.7511896499723E-02 -5.8223952630373E-02 - 4 3.0000000000000E-02 8.6217560771804E-02 -8.7204716830834E-02 - 5 4.0000000000000E-02 1.1486296259133E-01 -1.1602847210830E-01 - 6 5.0000000000000E-02 1.4342814456757E-01 -1.4464362122521E-01 - 7 6.0000000000000E-02 1.7189326003459E-01 -1.7299919361215E-01 - 8 7.0000000000000E-02 2.0023859985690E-01 -2.0104499398066E-01 - 9 8.0000000000000E-02 2.2844461872464E-01 -2.2873174593457E-01 - 10 9.0000000000000E-02 2.5649196086331E-01 -2.5601122975896E-01 - 11 1.0000000000000E-01 2.8436148508685E-01 -2.8283641361455E-01 - 12 1.1000000000000E-01 3.1203428912609E-01 -3.0916157741970E-01 - 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4.4185418488606E-03 1.7995088083710E-10 - 492 4.9100000000000E+00 4.3455827153449E-03 4.3460741856468E-03 1.7047961470211E-10 - 493 4.9200000000000E+00 4.2743443030554E-03 4.2748269419926E-03 1.6150889540732E-10 - 494 4.9300000000000E+00 4.2043048461162E-03 4.2047788183842E-03 1.5301215273633E-10 - 495 4.9400000000000E+00 4.1354434370608E-03 4.1359089041504E-03 1.4496423335431E-10 - 496 4.9500000000000E+00 4.0677395497300E-03 4.0681966699924E-03 1.3734132499461E-10 - 497 4.9600000000000E+00 4.0011730319542E-03 4.0016219606653E-03 1.3012088498431E-10 - 498 4.9700000000000E+00 3.9357240983806E-03 3.9361649878033E-03 1.2328157172372E-10 - 499 4.9800000000000E+00 3.8713733234473E-03 3.8718063228931E-03 1.1680318050489E-10 - 500 4.9900000000000E+00 3.8081016345011E-03 3.8085268903900E-03 1.1066658294902E-10 - -# -#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) -#scalar-relativistic version 4.0.1 06/04/2019 -# -#While it is not required under the terms of the GNU GPL, it is -#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) -#in any publication utilizing these pseudopotentials. -# -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile - Au 79.00 10 4 4 psp8 -# -# n l f - 1 0 2.00 - 2 0 2.00 - 2 1 6.00 - 3 0 2.00 - 3 1 6.00 - 3 2 10.00 - 4 0 2.00 - 4 1 6.00 - 4 2 10.00 - 4 3 14.00 - 5 0 2.00 - 5 1 6.00 - 5 2 10.00 - 6 0 1.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax - 3 -# -# l, rc, ep, ncon, nbas, qcut - 0 2.50000 -3.98249 4 9 4.72475 - 1 2.43312 -2.19696 4 7 5.62420 - 2 2.50000 -0.25273 4 8 5.93504 - 3 2.41691 0.10000 4 7 5.42825 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 - 4 3 2.41691 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl - 0 2 3.77073 - 1 2 2.50000 - 2 2 1.50000 - 3 1 1.50000 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact - 3 5.00000 1.37000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh - -14.00 12.00 0.02 -# -# OUTPUT GRID -# rlmax, drl - 5.00 0.01 -# -# TEST CONFIGURATIONS -# ncnf - 0 -# nvcnf -# n l f - - diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.inpt b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.inpt deleted file mode 100644 index 3deae75d..00000000 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.inpt +++ /dev/null @@ -1,21 +0,0 @@ -# nprocs: 2 -LATVEC_SCALE: 7.710082593414668 22.676713510043140 22.676713510043140 -LATVEC: - 1.000000000000000 0.000000000000000 0.000000000000000 - 0.000000000000000 1.000000000000000 0.000000000000000 - 0.000000000000000 0.000000000000000 1.000000000000000 -BC: P D D -KPOINT_GRID: 2 1 1 -EXCHANGE_CORRELATION: GGA_PBE -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -MESH_SPACING: 0.30 -TOL_SCF: 1e-6 -MAXIT_SCF: 100 -MIXING_VARIABLE: density -MIXING_PRECOND: none -ELEC_TEMP: 1160.45 - -D3_FLAG: 1 -D3_RTHR: 9000 -D3_CN_THR: 1600 \ No newline at end of file diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.ion b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.ion deleted file mode 100644 index 1837979e..00000000 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.ion +++ /dev/null @@ -1,26 +0,0 @@ -# Input File Generated By SPARC ASE Calculator # -#CELL: 7.710082593414668 22.676713510043140 22.676713510043140 -#LATVEC -# 1.000000000000000 0.000000000000000 0.000000000000000 -# 0.000000000000000 1.000000000000000 0.000000000000000 -# 0.000000000000000 0.000000000000000 1.000000000000000 -#PBC: True True True -# - - -ATOM_TYPE: Au -N_TYPE_ATOM: 4 -PSEUDO_POT: ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -ATOMIC_MASS: 196.966569 -COORD_FRAC: - 0.250000000000000 0.415000000000000 0.415000000000000 # index 0 - 0.250000000000000 0.585000000000000 0.585000000000000 # index 1 - 0.750000000000000 0.415000000000000 0.585000000000000 # index 2 - 0.750000000000000 0.585000000000000 0.415000000000000 # index 3 -RELAX: -1 1 1 -1 1 1 -1 1 1 -1 1 1 - - diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout deleted file mode 100644 index 9387ba51..00000000 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout +++ /dev/null @@ -1,120 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:51 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.710083 22.676714 22.676714 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 26 76 76 -FD_ORDER: 12 -BC: P D D -KPOINT_GRID: 2 1 1 -KPOINT_SHIFT: 5.000000e-01 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.003674925 -CHEB_DEGREE: 26 -NSTATES: 51 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 0 -CALC_PRES: 0 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: none -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: Au_wire_d3.out -D3_FLAG: 1 -D3_RTHR: 9000.000000 -D3_CN_THR: 1600.000000 -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.710082593414668 0.000000000000000 0.000000000000000 -0.000000000000000 22.676713510043140 0.000000000000000 -0.000000000000000 0.000000000000000 22.676713510043140 -Volume : 3.9647814899E+03 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing in x-direction : 0.296542 (Bohr) -Mesh spacing in y-direction : 0.298378 (Bohr) -Mesh spacing in z direction : 0.298378 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Au_wire_d3.out -Total number of atom types : 1 -Total number of atoms : 4 -Total number of electrons : 76 -Atom type 1 (valence electrons) : Au 19 -Pseudopotential : ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.23 6.27 6.27 -Number of atoms of type 1 : 4 -Estimated total memory usage : 670.38 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4345448711E+02 3.143E-02 182.262 -2 -1.4345626399E+02 8.836E-03 182.264 -3 -1.4345646567E+02 5.195E-03 48.034 -4 -1.4345633703E+02 3.623E-03 47.463 -5 -1.4345625840E+02 1.835E-03 47.281 -6 -1.4345625604E+02 1.402E-03 47.103 -7 -1.4345623739E+02 3.249E-04 46.710 -8 -1.4345623779E+02 2.371E-04 47.102 -9 -1.4345623760E+02 3.968E-05 46.772 -10 -1.4345623760E+02 1.864E-05 46.148 -11 -1.4345623760E+02 6.579E-06 46.100 -12 -1.4345623759E+02 2.465E-06 45.677 -13 -1.4345623760E+02 1.715E-06 45.275 -14 -1.4345623760E+02 6.604E-07 44.932 -Total number of SCF: 14 -==================================================================== - Energy -==================================================================== -Free energy per atom : -1.4346090906E+02 (Ha/atom) -Total free energy : -5.7384363622E+02 (Ha) -Band structure energy : -9.8729055599E+01 (Ha) -Exchange correlation energy : -9.3497095781E+01 (Ha) -Self and correction energy : -4.9247542233E+02 (Ha) -Entropy*kb*T : -4.1467090865E-03 (Ha) -Fermi level : -1.8887317687E-01 (Ha) -DFT-D3 correction : -1.8685839468E-02 (Ha) -Average force : 5.5012503413E-03 (Ha/Bohr) -Maximum force : 5.5017562434E-03 (Ha/Bohr) -Time for force calculation : 2.429 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 798.617 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic deleted file mode 100644 index 51eedd8b..00000000 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic +++ /dev/null @@ -1,13 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Fractional coordinates of atoms: - 0.2500000000 0.4150000000 0.4150000000 - 0.2500000000 0.5850000000 0.5850000000 - 0.7500000000 0.4150000000 0.5850000000 - 0.7500000000 0.5850000000 0.4150000000 -Atomic forces (Ha/Bohr): - -0.0000001491 0.0038901722 0.0038904861 - -0.0000009551 -0.0038900088 -0.0038897268 - 0.0000006387 0.0038902876 -0.0038896989 - 0.0000004655 -0.0038904510 0.0038889396 diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.inpt b/tests/Au_wire_d3/standard/Au_wire_d3.inpt deleted file mode 100644 index 7c5b0f1f..00000000 --- a/tests/Au_wire_d3/standard/Au_wire_d3.inpt +++ /dev/null @@ -1,21 +0,0 @@ -# nprocs: 2 -LATVEC_SCALE: 7.710082593414668 22.676713510043140 22.676713510043140 -LATVEC: - 1.000000000000000 0.000000000000000 0.000000000000000 - 0.000000000000000 1.000000000000000 0.000000000000000 - 0.000000000000000 0.000000000000000 1.000000000000000 -BC: P D D -KPOINT_GRID: 2 1 1 -EXCHANGE_CORRELATION: GGA_PBE -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -MESH_SPACING: 0.35 -TOL_SCF: 1e-5 -MAXIT_SCF: 100 -MIXING_VARIABLE: density -MIXING_PRECOND: none -ELEC_TEMP: 1160.45 - -D3_FLAG: 1 -D3_RTHR: 9000 -D3_CN_THR: 1600 \ No newline at end of file diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.ion b/tests/Au_wire_d3/standard/Au_wire_d3.ion deleted file mode 100644 index 1837979e..00000000 --- a/tests/Au_wire_d3/standard/Au_wire_d3.ion +++ /dev/null @@ -1,26 +0,0 @@ -# Input File Generated By SPARC ASE Calculator # -#CELL: 7.710082593414668 22.676713510043140 22.676713510043140 -#LATVEC -# 1.000000000000000 0.000000000000000 0.000000000000000 -# 0.000000000000000 1.000000000000000 0.000000000000000 -# 0.000000000000000 0.000000000000000 1.000000000000000 -#PBC: True True True -# - - -ATOM_TYPE: Au -N_TYPE_ATOM: 4 -PSEUDO_POT: ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -ATOMIC_MASS: 196.966569 -COORD_FRAC: - 0.250000000000000 0.415000000000000 0.415000000000000 # index 0 - 0.250000000000000 0.585000000000000 0.585000000000000 # index 1 - 0.750000000000000 0.415000000000000 0.585000000000000 # index 2 - 0.750000000000000 0.585000000000000 0.415000000000000 # index 3 -RELAX: -1 1 1 -1 1 1 -1 1 1 -1 1 1 - - diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.refout b/tests/Au_wire_d3/standard/Au_wire_d3.refout deleted file mode 100644 index fbcb1c32..00000000 --- a/tests/Au_wire_d3/standard/Au_wire_d3.refout +++ /dev/null @@ -1,117 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:11:36 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.710083 22.676714 22.676714 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 22 65 65 -FD_ORDER: 12 -BC: P D D -KPOINT_GRID: 2 1 1 -KPOINT_SHIFT: 5.000000e-01 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.003674925 -CHEB_DEGREE: 22 -NSTATES: 51 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 0 -CALC_PRES: 0 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-05 -TOL_POISSON: 1.00E-07 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-07 -MIXING_VARIABLE: density -MIXING_PRECOND: none -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: Au_wire_d3.out -D3_FLAG: 1 -D3_RTHR: 9000.000000 -D3_CN_THR: 1600.000000 -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.710082593414668 0.000000000000000 0.000000000000000 -0.000000000000000 22.676713510043140 0.000000000000000 -0.000000000000000 0.000000000000000 22.676713510043140 -Volume : 3.9647814899E+03 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing in x-direction : 0.350458 (Bohr) -Mesh spacing in y-direction : 0.348873 (Bohr) -Mesh spacing in z direction : 0.348873 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Au_wire_d3.out -Total number of atom types : 1 -Total number of atoms : 4 -Total number of electrons : 76 -Atom type 1 (valence electrons) : Au 19 -Pseudopotential : ../../../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 5.96 5.96 5.93 -Number of atoms of type 1 : 4 -Estimated total memory usage : 416.75 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4345525040E+02 3.246E-02 100.957 -2 -1.4345780924E+02 1.287E-02 100.957 -3 -1.4345851263E+02 1.171E-02 26.385 -4 -1.4345690913E+02 4.282E-03 26.173 -5 -1.4345688518E+02 3.163E-03 25.885 -6 -1.4345683812E+02 1.295E-03 26.120 -7 -1.4345683101E+02 3.264E-04 26.021 -8 -1.4345683161E+02 1.963E-04 25.708 -9 -1.4345683122E+02 7.252E-05 25.380 -10 -1.4345683117E+02 2.530E-05 25.087 -11 -1.4345683117E+02 7.603E-06 24.729 -Total number of SCF: 11 -==================================================================== - Energy -==================================================================== -Free energy per atom : -1.4346150263E+02 (Ha/atom) -Total free energy : -5.7384601051E+02 (Ha) -Band structure energy : -9.8729341924E+01 (Ha) -Exchange correlation energy : -9.3497669419E+01 (Ha) -Self and correction energy : -4.9247502717E+02 (Ha) -Entropy*kb*T : -4.1467090689E-03 (Ha) -Fermi level : -1.8887784733E-01 (Ha) -DFT-D3 correction : -1.8685839468E-02 (Ha) -Average force : 5.5253482156E-03 (Ha/Bohr) -Maximum force : 5.5453214393E-03 (Ha/Bohr) -Time for force calculation : 1.308 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 365.557 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.refstatic b/tests/Au_wire_d3/standard/Au_wire_d3.refstatic deleted file mode 100644 index 049d66b6..00000000 --- a/tests/Au_wire_d3/standard/Au_wire_d3.refstatic +++ /dev/null @@ -1,13 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Fractional coordinates of atoms: - 0.2500000000 0.4150000000 0.4150000000 - 0.2500000000 0.5850000000 0.5850000000 - 0.7500000000 0.4150000000 0.5850000000 - 0.7500000000 0.5850000000 0.4150000000 -Atomic forces (Ha/Bohr): - -0.0000004319 0.0039057807 0.0038791122 - -0.0000024552 -0.0039066106 -0.0038816275 - 0.0000002696 0.0039452907 -0.0038951523 - 0.0000026176 -0.0039444607 0.0038976676 diff --git a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.inpt b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.inpt deleted file mode 100644 index 8ab8c24b..00000000 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.inpt +++ /dev/null @@ -1,25 +0,0 @@ -# nprocs: 8 - - -LATVEC_SCALE: 1.89 1.89 1.89 -LATVEC: -1.2562141140600245 -2.1758266707370870 0.0000000000000000 -1.2562141140600245 2.1758266707370870 0.0000000000000000 -0.0000000000000000 0.0000000000000000 7.7072649999999996 - -MESH_SPACING: 0.2 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: LDA_PW -TOL_SCF: 1e-6 - -KPOINT_GRID: 2 2 2 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 - -MD_FLAG: 1 # 1= MD, 0= no MD (default) -ION_TEMP: 800 -MD_METHOD: NVE -MD_TIMESTEP: 0.6 -MD_NSTEP: 5 diff --git a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.ion b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.ion deleted file mode 100644 index 7ec28d99..00000000 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.ion +++ /dev/null @@ -1,30 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# ATOMIC_MASS: #(optional, for MD only) -# COORD: -# -# ... -# RELAX: #(optional) -# -# ... - -# this is a comment - -ATOM_TYPE: B # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.6666666666666666 0.3333333333333333 0.7500000000000000 - 0.3333333333333334 0.6666666666666667 0.2500000000000000 - -ATOM_TYPE: N # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.6666666666666666 0.3333333333333333 0.2500000000000000 - 0.3333333333333334 0.6666666666666667 0.7500000000000000 - 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 deleted file mode 100644 index 11f28b9e..00000000 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd +++ /dev/null @@ -1,95 +0,0 @@ -:MDSTEP: 1 -:R: - 2.3742446756E+00 -1.3707708026E+00 1.0925048137E+01 - 2.3742446756E+00 1.3707708026E+00 3.6416827125E+00 - 2.3742446756E+00 -1.3707708026E+00 3.6416827125E+00 - 2.3742446756E+00 1.3707708026E+00 1.0925048137E+01 -:V: - -2.3425481446E-04 -2.3466796925E-04 -4.8302344749E-04 - 3.1361657150E-04 1.0986543277E-04 6.9595210254E-04 - -5.3727006250E-07 -2.2060085748E-04 -1.1761168264E-04 - -6.0731184544E-05 3.1695026841E-04 -4.6772400105E-05 -:F: - 1.9885204512E-08 -4.1152799239E-03 -1.1134165283E-05 - -4.7004890555E-09 4.1153127729E-03 1.1125070166E-05 - -1.3260233544E-08 -4.2264765894E-03 -1.0699883696E-05 - -1.9244819130E-09 4.2264437404E-03 1.0708978813E-05 -:TEL: 8.0000000000E+02 -:TIO: 8.0000000000E+02 -:TE: -6.6847672002E+00 -:MDSTEP: 2 -:R: - 2.3684340264E+00 -1.3766559269E+00 1.0913066652E+01 - 2.3820238794E+00 1.3735602225E+00 3.6589458555E+00 - 2.3742313485E+00 -1.3762936917E+00 3.6387652465E+00 - 2.3727382492E+00 1.3786836215E+00 1.0923888085E+01 -:V: - -2.3297846510E-04 -2.3668874785E-04 -4.8205163674E-04 - 3.1132294241E-04 1.1312170884E-04 6.9420231712E-04 - 1.2336034832E-06 -2.2322270891E-04 -1.1625117671E-04 - -6.1716703037E-05 3.1861829745E-04 -4.7532298054E-05 -:F: - 2.0285491618E-03 9.0355038906E-04 1.5556840300E-03 - -3.6453804363E-03 1.0600577641E-03 -2.7921509116E-03 - 3.6457233520E-03 -1.1711477871E-03 2.8115832280E-03 - -2.0288920775E-03 -7.9246036608E-04 -1.5751163463E-03 -:TEL: 7.9930675616E+02 -:TIO: 7.9930675616E+02 -:TE: -6.6847672799E+00 -:MDSTEP: 3 -:R: - 2.3626866959E+00 -1.3825128480E+00 1.0901133725E+01 - 2.3896892972E+00 1.3763827307E+00 3.6761218451E+00 - 2.3743058742E+00 -1.3818448026E+00 3.6359155325E+00 - 2.3711829317E+00 1.3865773441E+00 1.0922690077E+01 -:V: - -2.2913110542E-04 -2.3249199292E-04 -4.7912029247E-04 - 3.0444606909E-04 1.1253471479E-04 6.8894504292E-04 - 6.5431833470E-06 -2.2287738271E-04 -1.1216425162E-04 - -6.4687453394E-05 3.1548618227E-04 -4.9823570697E-05 -:F: - 4.0862616077E-03 5.7665725779E-03 3.1032553289E-03 - -7.2843954441E-03 -1.9929982246E-03 -5.5635110316E-03 - 7.2851468620E-03 1.8820733123E-03 5.6021988087E-03 - -4.0870130257E-03 -5.6556476655E-03 -3.1419431059E-03 -:TEL: 7.8453700724E+02 -:TIO: 7.8453700724E+02 -:TE: -6.6847680977E+00 -:MDSTEP: 4 -:R: - 2.3570669130E+00 -1.3881897728E+00 1.0889297663E+01 - 2.3971273417E+00 1.3791430300E+00 3.6931241766E+00 - 2.3745559535E+00 -1.3873505602E+00 3.6332008174E+00 - 2.3695291274E+00 1.3943347800E+00 1.0921416356E+01 -:V: - -2.2271516786E-04 -2.2233129608E-04 -4.7426337045E-04 - 2.9306149560E-04 1.0815143497E-04 6.8023477091E-04 - 1.5333001137E-05 -2.1960163151E-04 -1.0539225343E-04 - -6.9641410480E-05 3.0775017935E-04 -5.3620725486E-05 -:F: - 6.1109248440E-03 1.0382356455E-02 4.6161058698E-03 - -1.0809704997E-02 -4.9735785490E-03 -8.2801816495E-03 - 1.0810514175E-02 4.8617392219E-03 8.3393625211E-03 - -6.1117340217E-03 -1.0270517128E-02 -4.6752867414E-03 -:TEL: 7.5669437132E+02 -:TIO: 7.5669437132E+02 -:TE: -6.6847710085E+00 -:MDSTEP: 5 -:R: - 2.3516378748E+00 -1.3935426254E+00 1.0877605687E+01 - 2.4042279748E+00 1.3817480853E+00 3.7098680526E+00 - 2.3750665390E+00 -1.3927391622E+00 3.6306870599E+00 - 2.3677280458E+00 1.4018447222E+00 1.0920029972E+01 -:V: - -2.1381582914E-04 -2.0656651066E-04 -4.6753263127E-04 - 2.7738230833E-04 1.0010480837E-04 6.6815284739E-04 - 2.7438570417E-05 -2.1349835421E-04 -9.5997618635E-05 - -7.6512836031E-05 2.9568836886E-04 -5.8884166540E-05 -:F: - 8.0332614873E-03 1.4673444809E-02 6.0814113470E-03 - -1.4110050637E-02 -7.8153476320E-03 -1.0922253810E-02 - 1.4111308278E-02 7.7031216205E-03 1.1001439636E-02 - -8.0345191284E-03 -1.4561218798E-02 -6.1605971724E-03 -:TEL: 7.1764578346E+02 -:TIO: 7.1764578346E+02 -:TE: -6.6847744067E+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 deleted file mode 100644 index 7f3d92ab..00000000 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout +++ /dev/null @@ -1,264 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:23 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 1.890000 1.890000 1.890000 -LATVEC: -1.256214114060024 -2.175826670737087 0.000000000000000 -1.256214114060024 2.175826670737087 0.000000000000000 -0.000000000000000 0.000000000000000 7.707265000000000 -FD_GRID: 24 24 73 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 2 2 2 -KPOINT_SHIFT: 5.000000e-01 5.000000e-01 5.000000e-01 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.002533448 -CHEB_DEGREE: 35 -NSTATES: 15 -EXCHANGE_CORRELATION: LDA_PW -CALC_STRESS: 1 -MAXIT_SCF: 100 -MD_FLAG: 1 -MD_METHOD: NVE -MD_TIMESTEP: 0.60 -MD_NSTEP: 5 -ION_ELEC_EQT: 1 -ION_TEMP: 800.000000 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 3.94E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -OUTPUT_FILE: BN_primitive_quick_md.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -2.374244675573446 -4.112312407693095 0.000000000000000 -2.374244675573446 4.112312407693095 0.000000000000000 -0.000000000000000 0.000000000000000 14.566730849999999 -Volume : 2.8444851075E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing in x-direction : 0.197854 (Bohr) -Mesh spacing in y-direction : 0.197854 (Bohr) -Mesh spacing in z direction : 0.199544 (Bohr) -Number of symmetry adapted k-points: 4 -Output printed to : BN_primitive_quick_md.out -Total number of atom types : 2 -Total number of atoms : 4 -Total number of electrons : 16 -Atom type 1 (valence electrons) : B 3 -Pseudopotential : ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 -lloc : 4 -Atomic mass : 10.813499999999999 -Pseudocharge radii of atom type 1 : 7.52 7.58 7.58 -Number of atoms of type 1 : 2 -Atom type 2 (valence electrons) : N 5 -Pseudopotential : ../../../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Atomic mass : 14.006855000000000 -Pseudocharge radii of atom type 2 : 7.52 7.58 7.58 -Number of atoms of type 2 : 2 -Estimated total memory usage : 272.68 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7139516147E+00 1.812E-01 227.928 -2 -6.6973790911E+00 1.047E-01 227.930 -3 -6.6898015242E+00 5.156E-02 53.727 -4 -6.6877044856E+00 8.905E-03 54.080 -5 -6.6876421268E+00 6.542E-03 55.155 -6 -6.6876150010E+00 1.385E-03 53.135 -7 -6.6876164354E+00 8.674E-04 52.439 -8 -6.6876172916E+00 1.362E-04 52.377 -9 -6.6876173408E+00 5.796E-05 52.197 -10 -6.6876173514E+00 2.443E-05 52.114 -11 -6.6876173445E+00 5.426E-06 51.942 -12 -6.6876173356E+00 3.307E-06 51.733 -13 -6.6876173584E+00 2.281E-06 51.648 -14 -6.6876173247E+00 1.004E-06 52.049 -15 -6.6876173296E+00 8.075E-07 51.487 -Total number of SCF: 15 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6876173296E+00 (Ha/atom) -Total free energy : -2.6750469318E+01 (Ha) -Band structure energy : -3.2504482415E+00 (Ha) -Exchange correlation energy : -8.5072721407E+00 (Ha) -Self and correction energy : -5.2979628267E+01 (Ha) -Entropy*kb*T : -2.4956781738E-10 (Ha) -Fermi level : 2.5945862344E-01 (Ha) -Average force : 4.1708925593E-03 (Ha/Bohr) -Maximum force : 4.2264901335E-03 (Ha/Bohr) -Time for force calculation : 7.902 (sec) -Pressure : -5.0714873171E+00 (GPa) -Maximum stress : 2.6722635887E+01 (GPa) -Time for stress calculation : 21.863 (sec) -Relax time : 1005.145 (sec) -===================================================================== - Self Consistent Field (SCF#2) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6878236364E+00 1.197E-02 54.835 -2 -6.6877202344E+00 7.864E-03 54.836 -3 -6.6876214475E+00 1.541E-03 52.643 -4 -6.6876162991E+00 7.400E-04 51.980 -5 -6.6876150994E+00 4.305E-04 51.837 -6 -6.6876149174E+00 9.684E-05 51.741 -7 -6.6876149247E+00 5.279E-05 51.290 -8 -6.6876149281E+00 2.088E-05 51.284 -9 -6.6876149295E+00 3.920E-06 51.124 -10 -6.6876149318E+00 1.173E-06 50.998 -11 -6.6876149396E+00 4.138E-07 50.838 -Total number of SCF: 11 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6876149396E+00 (Ha/atom) -Total free energy : -2.6750459758E+01 (Ha) -Band structure energy : -3.2505480139E+00 (Ha) -Exchange correlation energy : -8.5071872906E+00 (Ha) -Self and correction energy : -5.2979720382E+01 (Ha) -Entropy*kb*T : -2.4255546536E-10 (Ha) -Fermi level : 3.6370939785E-02 (Ha) -Average force : 3.7156389146E-03 (Ha/Bohr) -Maximum force : 4.7505669289E-03 (Ha/Bohr) -Time for force calculation : 7.176 (sec) -Pressure : -5.1018281676E+00 (GPa) -Maximum stress : 2.7296522325E+01 (GPa) -Time for stress calculation : 21.636 (sec) -Relax time : 609.852 (sec) -===================================================================== - Self Consistent Field (SCF#3) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6877723812E+00 1.196E-02 54.461 -2 -6.6876686639E+00 7.853E-03 54.462 -3 -6.6875696693E+00 1.547E-03 52.218 -4 -6.6875643933E+00 7.227E-04 51.851 -5 -6.6875633249E+00 4.400E-04 51.875 -6 -6.6875631058E+00 1.488E-04 51.823 -7 -6.6875631230E+00 5.070E-05 51.794 -8 -6.6875631191E+00 2.719E-05 51.271 -9 -6.6875631207E+00 3.926E-06 51.266 -10 -6.6875631323E+00 1.342E-06 51.115 -11 -6.6875631378E+00 4.899E-07 50.913 -Total number of SCF: 11 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6875631378E+00 (Ha/atom) -Total free energy : -2.6750252551E+01 (Ha) -Band structure energy : -3.2505075817E+00 (Ha) -Exchange correlation energy : -8.5070628756E+00 (Ha) -Self and correction energy : -5.2979811999E+01 (Ha) -Entropy*kb*T : -2.4294963711E-10 (Ha) -Fermi level : 3.6699033977E-02 (Ha) -Average force : 8.5331088905E-03 (Ha/Bohr) -Maximum force : 9.3808419796E-03 (Ha/Bohr) -Time for force calculation : 6.654 (sec) -Pressure : -5.1119093836E+00 (GPa) -Maximum stress : 2.7820453638E+01 (GPa) -Time for stress calculation : 20.449 (sec) -Relax time : 604.962 (sec) -===================================================================== - Self Consistent Field (SCF#4) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6874649119E+00 2.424E-04 53.332 -2 -6.6874667613E+00 1.478E-04 53.332 -3 -6.6874668183E+00 9.991E-05 50.882 -4 -6.6874668527E+00 2.007E-05 50.903 -5 -6.6874668546E+00 4.660E-06 51.112 -6 -6.6874668498E+00 1.735E-06 50.948 -7 -6.6874668546E+00 5.998E-07 51.083 -Total number of SCF: 7 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6874668546E+00 (Ha/atom) -Total free energy : -2.6749867418E+01 (Ha) -Band structure energy : -3.2503213376E+00 (Ha) -Exchange correlation energy : -8.5069002277E+00 (Ha) -Self and correction energy : -5.2979893748E+01 (Ha) -Entropy*kb*T : -2.4431968211E-10 (Ha) -Fermi level : 3.6828156496E-02 (Ha) -Average force : 1.3681062042E-02 (Ha/Bohr) -Maximum force : 1.4496469014E-02 (Ha/Bohr) -Time for force calculation : 6.532 (sec) -Pressure : -5.1035845000E+00 (GPa) -Maximum stress : 2.8286260357E+01 (GPa) -Time for stress calculation : 20.782 (sec) -Relax time : 394.808 (sec) -===================================================================== - Self Consistent Field (SCF#5) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6873293338E+00 2.392E-04 53.346 -2 -6.6873310596E+00 1.490E-04 53.346 -3 -6.6873311172E+00 1.009E-04 50.914 -4 -6.6873311490E+00 1.769E-05 51.027 -5 -6.6873311614E+00 3.747E-06 51.011 -6 -6.6873311454E+00 1.437E-06 50.914 -7 -6.6873311359E+00 5.099E-07 50.956 -Total number of SCF: 7 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6873311359E+00 (Ha/atom) -Total free energy : -2.6749324544E+01 (Ha) -Band structure energy : -3.2500127369E+00 (Ha) -Exchange correlation energy : -8.5066922785E+00 (Ha) -Self and correction energy : -5.2979941339E+01 (Ha) -Entropy*kb*T : -2.4680348642E-10 (Ha) -Fermi level : 3.6765153381E-02 (Ha) -Average force : 1.8623867007E-02 (Ha/Bohr) -Maximum force : 1.9480728377E-02 (Ha/Bohr) -Time for force calculation : 6.347 (sec) -Pressure : -5.0795354856E+00 (GPa) -Maximum stress : 2.8689427308E+01 (GPa) -Time for stress calculation : 20.444 (sec) -Relax time : 394.136 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 3015.001 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BN_primitive_quick_md/high_accuracy/log.txt b/tests/BN_primitive_quick_md/high_accuracy/log.txt deleted file mode 100644 index 5ea17925..00000000 --- a/tests/BN_primitive_quick_md/high_accuracy/log.txt +++ /dev/null @@ -1,4713 +0,0 @@ - -Creating SPARC_INPUT_MPI datatype took 0.066 ms -Initializing ... -Checking input arguments parsed by command line. - -Checking inputs parsed by commandline took 0.020 ms - -Set default values took 0.001 ms -Reading input file BN_primitive_quick_md.inpt - -Reading input file took 1.147 ms -Reading ion file BN_primitive_quick_md.ion -Number of atom types : 2. -Total number of atoms: 4. - -Time for finding element is 0.007 ms -Element type for atom_type B is B -Default atomic mass for B is 10.813500 - -Time for finding element is 0.000 ms -Element type for atom_type N is N -Default atomic mass for N is 14.006855 -pseudo_dir # 1 = ../../../psps_SPMS/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 -pseudo_dir # 2 = ../../../psps_SPMS/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 - -Reading ion file took 0.333 ms -Reading pseudopotential (PSP) file. -Reading pseudopotential: ../../../psps_SPMS/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 -Input element type: B -pspcod = 8, pspxc = 11 - -fchrg = 2.90000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 2.900000, READING MODEL CORE CHARGE! - -Reading pseudopotential: ../../../psps_SPMS/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 -Input element type: N -pspcod = 8, pspxc = 11 - -fchrg = 4.00000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 4.000000, READING MODEL CORE CHARGE! - - -Reading pseudopotential file took 5.891 ms - -Freeing SPARC_INPUT_MPI datatype took 0.007 ms -Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.093 ms - -WARNING: Pseudopotential file for atom type B has pspxc = 11, -not equal to input ixc = 7 (LDA_PW). Be careful with the result. - -WARNING: Pseudopotential file for atom type N has pspxc = 11, -not equal to input ixc = 7 (LDA_PW). Be careful with the result. - -Checking existence of (0) out file(s) took 0.021 ms - - -CELL_TYP: 11 - - -Range: - 4.748489 4.748489 14.566731 - -COORD AFTER MAPPING: - 3.165660 1.582830 10.925048 - 1.582830 3.165660 3.641683 - 3.165660 1.582830 3.641683 - 1.582830 3.165660 10.925048 - -Max eigenvalue of -0.5*Lap is 329.6436850031609, time taken: 0.018 ms -h_eff = 0.18, npl = 38 -[k1_red,k2_red,k3_red] = 0.2500 0.2500 0.2500 -[k1_red,k2_red,k3_red] = 0.2500 0.2500 -0.2500 -[k1_red,k2_red,k3_red] = 0.2500 -0.2500 0.2500 -[k1_red,k2_red,k3_red] = 0.2500 -0.2500 -0.2500 -[k1_red,k2_red,k3_red] = -0.2500 0.2500 0.2500 -[k1_red,k2_red,k3_red] = -0.2500 0.2500 -0.2500 -[k1_red,k2_red,k3_red] = -0.2500 -0.2500 0.2500 -[k1_red,k2_red,k3_red] = -0.2500 -0.2500 -0.2500 -After symmetry reduction, Nkpts_sym = 4 -k1[ 0]: 0.2500, k2[ 0]: 0.2500, k3[ 0]: 0.2500, kptwt[ 0]: 2.000 -k1[ 1]: 0.2500, k2[ 1]: 0.2500, k3[ 1]: -0.2500, kptwt[ 1]: 2.000 -k1[ 2]: 0.2500, k2[ 2]: -0.2500, k3[ 2]: 0.2500, kptwt[ 2]: 2.000 -k1[ 3]: 0.2500, k2[ 3]: -0.2500, k3[ 3]: -0.2500, kptwt[ 3]: 2.000 - -rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 0.245 ms -Set up communicators. - ---set up spincomm took 0.124 ms - ---set up kptcomm took 0.504 ms - - kpt_topo #0, kptcomm topology dims = {2, 2, 6}, nodes/proc = {12.00,12.00,12.17} - ---set up bandcomm took 0.061 ms -rank = 0, dmcomm dims = {1, 2, 4} -gridsizes = [24, 24, 73], Nstates = 14, dmcomm dims = [1, 2, 4] - ---set up dmcomm took 0.029 ms - ---set up blacscomm took 0.059 ms -rank = 0, size_blacscomm = 3, ScaLAPACK topology Dims = (3, 1) -nproc = 96, size_blacscomm = 3 = dims[0] * dims[1] = (3, 1) -rank = 0, my blacs rank = 0, BLCYC size (5472, 5), actual size (5472, 5) -rank = 0, mb = nb = 14, mbQ = nbQ = 64 -rank = 0, nr_Hp = 14, nc_Hp = 14 -======================================================================== -Poisson domain decomposition:np total = 96, {Nx, Ny, Nz} = {24, 24, 73} -nproc used = 96 = {3, 4, 8}, nodes/proc = {8.00, 6.00, 9.12} - - ---set up dmcomm_phi took 0.164 ms -======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.008 ms -======Set_D2D_Target: Gather and Scatter receivers in send_comm took 40.102 ms -======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.001 ms -======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.045 ms - ------------------------------------------------ -Parallelization summary -Total number of processors: 96 ------------------------------------------------ -== Psi domain == -Total number of processors used for Psi domain: 96 -npspin : 1 -# of spin per spincomm : 1 -npkpt : 4 -# of k-points per kptcomm : 1 -npband : 3 -# of bands per bandcomm : 5 -npdomain: 8 -Embeded Cartesian topology dims: (1,2,4) -# of FD-grid points per processor: 5472 = (24,12,19) ------------------------------------------------ -== Phi domain == -Total number of processors used for Phi domain: 96 -Embeded Cartesian topology dims: (3,4,8) -# of FD-grid points per processor: 480 = (8,6,10) ------------------------------------------------ - -Calculate_SplineDerivRadFun took 0.163 ms -Rbmax_x = 7.478537, Rbmax_y = 7.478537, Rbmax_z = 7.495443 -rlen_ex = 403971, nxp = 44, nyp = 44, nzp = 50 -time spent on qsort: 4.497 ms. -time spent on vectorized spline interp: 4.619 ms. -Z = 3,rb_x = 4.593189,rb_y = 4.593189,rb_z = 4.601641,error = 3.023E-06,Bint = -3.0000030227451 -Z = 3,rb_x = 6.035863,rb_y = 6.035863,rb_z = 6.048542,error = 2.344E-06,Bint = -3.0000023442570 -Z = 3,rb_x = 6.757200,rb_y = 6.757200,rb_z = 6.771992,error = 1.247E-06,Bint = -3.0000012468768 -Z = 3,rb_x = 7.117869,rb_y = 7.117869,rb_z = 7.133717,error = 1.495E-07,Bint = -2.9999998504905 -Z = 3,rb_x = 7.298203,rb_y = 7.298203,rb_z = 7.314580,error = 3.152E-08,Bint = -3.0000000315166 -dx = 0.197854, dy = 0.197854, dz = 0.199544, Ncube_x = 38, Ncube_y = 38, Ncube_z = 38 -ityp = 0, converged in 5 iters, err_cur = 6.60E-09, TOL = 1.00E-08, rb = {7.478537, 7.478537, 7.495443}, after proj to grid rb = {7.518441, 7.518441, 7.582682} -time for finding rb using bisection: 10.729 ms. -time spent on vectorized spline interp: 2.748 ms. -Z = 5,rb_x = 4.415499,rb_y = 4.415499,rb_z = 4.423951,error = 1.691E-05,Bint = -5.0000169087888 -Z = 5,rb_x = 5.947018,rb_y = 5.947018,rb_z = 5.959697,error = 1.673E-05,Bint = -5.0000167284158 -Z = 5,rb_x = 6.712778,rb_y = 6.712778,rb_z = 6.727570,error = 1.328E-05,Bint = -5.0000132754016 -Z = 5,rb_x = 7.095657,rb_y = 7.095657,rb_z = 7.111506,error = 6.732E-07,Bint = -4.9999993267623 -Z = 5,rb_x = 7.287097,rb_y = 7.287097,rb_z = 7.303474,error = 1.419E-07,Bint = -5.0000001418584 - -error = 2.98e-08 > TOL_PSEUDOCHARGE = 1.00e-08 - -WARNING: upperbond for pseudocharge radius (Rbmax_?) is not big enough! Rbmax_x = 7.5, Rbmax_y = 7.5, Rbmax_z = 7.5 - -dx = 0.197854, dy = 0.197854, dz = 0.199544, Ncube_x = 38, Ncube_y = 38, Ncube_z = 38 -ityp = 1, converged in 5 iters, err_cur = 2.98E-08, TOL = 1.00E-08, rb = {7.478537, 7.478537, 7.495443}, after proj to grid rb = {7.518441, 7.518441, 7.582682} -time for finding rb using bisection: 9.658 ms. - -Calculating rb for all atom types took 32.273 ms ----------------------- -Estimated memory usage -Total: 224.56 MB -orbitals : 215.58 MB -global sized vectors : 8.98 MB ----------------------------------------------- -Estimated memory usage per processor: 2.34 MB -Start ground-state calculation. - -Computing nearest neighbor distance (2.742 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.010 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999998487982, sum_int_rho = 15.9601130250267 -PosCharge = 15.999999848798, NegCharge = -15.960113025027, scal_fac = 1.002499156723 -After scaling, int_rho = 15.9999998487982, PosCharge + NegCharge - NetCharge = -3.553e-15 ---Calculate Vref took 0.547 ms ---Calculate rho_guess took 4.079 ms - - integral of b = -15.9999998487982, - int{b} + Nelectron + NetCharge = 1.512e-07, - Esc = -52.9796282669915, - MPI_Reduce took 0.063 ms - -Calculating b & b_ref took 10.330 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.905 ms - -Finding nonlocal influencing atoms in psi-domain took 1.013 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.013 ms - -Calculating nonlocal projectors in psi-domain took 0.113 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.270 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.271 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.001 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.005 ms -Initializing Kohn-Sham orbitals ... -Finished setting random orbitals. Time taken: 0.603 ms -Initializing electron density ... -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 0.000e+00, checking this took 0.026 ms -2-norm of RHS = 906.1331813664011, which took 0.077 ms - -iter_count = 336, r_2norm = 9.043e-06, tol*||rhs|| = 9.061e-06 - -Anderson update took 21.104 ms, out of which F'*F took 8.843 ms; b-Ax took 57.787 ms, out of which Lap took 57.688 ms -Solving Poisson took 125.144 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.207 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.025 ms ----Transfer Veff_loc: D2D took 0.065 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 36.334 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.103 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 36.515 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.052 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 1.059 ms - Lanczos iter 38, eigmin = -0.566477320, eigmax = 338.728210618, err_eigmin = 1.434e-03, err_eigmax = 9.530e-03 -rank = 0, Lanczos took 38.607 ms, eigmin = -0.566477320044, eigmax = 342.115492724509 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 170.724508, lowerbound = -0.666477, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 129.364 ms -rank = 0, Distribute orbital to block cyclic format took 0.496 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.355 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.349 ms -rank = 0, Distribute data + matrix mult took 1.212 ms -rank = 0, finding HY took 3.157 ms -rank = 0, distributing HY into block cyclic form took 0.406 ms -rank = 0, finding Y'*HY took 0.259 ms -Total time for projection: 5.050 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.455 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.130 ms -==generalized eigenproblem: bcast eigvals took 0.014 ms -Total time for solving generalized eigenvalue problem: 0.604 ms -rank = 0, subspace rotation using ScaLAPACK took 1.039 ms -rank = 0, Distributing orbital back into band + domain format took 0.344 ms -Total time for subspace rotation: 1.390 ms -rank = 0, Efermi = 4.437594866605 calculate fermi energy took 4.762 ms - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 5.537574, lowerbound = -0.666477, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 119.373 ms -rank = 0, Distribute orbital to block cyclic format took 0.365 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.233 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.616 ms -rank = 0, finding HY took 3.044 ms -rank = 0, distributing HY into block cyclic form took 0.379 ms -rank = 0, finding Y'*HY took 0.234 ms -Total time for projection: 4.290 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.100 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.105 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.216 ms -rank = 0, subspace rotation using ScaLAPACK took 0.090 ms -rank = 0, Distributing orbital back into band + domain format took 0.341 ms -Total time for subspace rotation: 0.436 ms -rank = 0, Efermi = 0.455161382465 calculate fermi energy took 0.090 ms - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 1.213638, lowerbound = -0.666477, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.161 ms -rank = 0, Distribute orbital to block cyclic format took 0.355 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.224 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.598 ms -rank = 0, finding HY took 3.046 ms -rank = 0, distributing HY into block cyclic form took 0.382 ms -rank = 0, finding Y'*HY took 0.235 ms -Total time for projection: 4.279 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.103 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.107 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.222 ms -rank = 0, subspace rotation using ScaLAPACK took 0.081 ms -rank = 0, Distributing orbital back into band + domain format took 0.339 ms -Total time for subspace rotation: 0.426 ms -rank = 0, Efermi = 0.004444636622 calculate fermi energy took 0.228 ms - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.702268, lowerbound = -0.666477, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.649 ms -rank = 0, Distribute orbital to block cyclic format took 0.341 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.239 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.019 ms -rank = 0, Distribute data + matrix mult took 0.607 ms -rank = 0, finding HY took 3.091 ms -rank = 0, distributing HY into block cyclic form took 0.382 ms -rank = 0, finding Y'*HY took 0.288 ms -Total time for projection: 4.384 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.090 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.116 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.218 ms -rank = 0, subspace rotation using ScaLAPACK took 0.079 ms -rank = 0, Distributing orbital back into band + domain format took 0.335 ms -Total time for subspace rotation: 0.419 ms -rank = 0, Efermi = -0.016958234924 calculate fermi energy took 2.481 ms -rank = 0, --- Calculate rho: sum over local bands took 0.040 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.163 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.105 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 544.126 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.032 ms -rank = 0, D2D took 0.035 ms -rank = 0, Transfering density took 0.036 ms -rank = 0, Exc = -8.86160558511438 , local calculation time: 0.050 ms, Allreduce time: 0.063 ms, Total time: 0.113 ms -Etot = -27.520881113313 -Eband = -4.828558259732 -E1 = 24.432434669278 -E2 = -5.394942378563 -E3 = -9.321533957145 -Exc = -8.861605585114 -Esc = -52.979628266991 -Entropy = -0.000000006462 -dE = 6.880e+00, dEband = 1.207e+00 -rank = 0, Calculating/Estimating energy took 0.643 ms, Etot = -27.520881113, dEtot = 6.880e+00, dEband = 1.207e+00 -Start applying Kerker preconditioner ... -2-norm of RHS = 42.0656478192144, which took 0.010 ms - -iter_count = 90, r_2norm = 1.333e-03, tol*||rhs|| = 1.656e-03 - -Anderson update took 1.587 ms, out of which F'*F took 2.051 ms; b-Ax took 11.794 ms, out of which Lap took 11.767 ms -rank = 0, Mixing (+ precond) took 14.238 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 6.153e-15, checking this took 0.005 ms -2-norm of RHS = 903.5950520481470, which took 0.004 ms - -iter_count = 258, r_2norm = 9.002e-06, tol*||rhs|| = 9.036e-06 - -Anderson update took 3.585 ms, out of which F'*F took 6.215 ms; b-Ax took 34.406 ms, out of which Lap took 34.334 ms -Solving Poisson took 39.487 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.183 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 1.930 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.094 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 2.237 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 2.237 ms - -This SCF took 611.228 ms, scf error = 1.812e-01 -------------- -SCF iter 2 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.643182, lowerbound = -0.588208, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.264 ms -rank = 0, Distribute orbital to block cyclic format took 0.355 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.229 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.605 ms -rank = 0, finding HY took 3.022 ms -rank = 0, distributing HY into block cyclic form took 0.358 ms -rank = 0, finding Y'*HY took 0.330 ms -Total time for projection: 4.332 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.095 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.110 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.216 ms -rank = 0, subspace rotation using ScaLAPACK took 0.078 ms -rank = 0, Distributing orbital back into band + domain format took 0.346 ms -Total time for subspace rotation: 0.430 ms -rank = 0, Efermi = 0.018627558682 calculate fermi energy took 1.687 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.175 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.136 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 120.322 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.68503494978118 , local calculation time: 0.050 ms, Allreduce time: 0.007 ms, Total time: 0.057 ms -Etot = -27.157929422340 -Eband = -4.252087982628 -E1 = 23.956821960055 -E2 = -5.331440268984 -E3 = -9.470559554448 -Exc = -8.685034949781 -Esc = -52.979628266991 -Entropy = -0.000000006427 -dE = 9.074e-02, dEband = 1.441e-01 -rank = 0, Calculating/Estimating energy took 0.444 ms, Etot = -27.157929422, dEtot = 9.074e-02, dEband = 1.441e-01 -Start applying Kerker preconditioner ... -2-norm of RHS = 15.3477818069351, which took 0.022 ms - -iter_count = 90, r_2norm = 5.759e-04, tol*||rhs|| = 6.042e-04 - -Anderson update took 1.240 ms, out of which F'*F took 2.120 ms; b-Ax took 12.264 ms, out of which Lap took 12.238 ms -rank = 0, Mixing (+ precond) took 14.556 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 902.8211757030240, which took 0.004 ms - -iter_count = 228, r_2norm = 7.710e-06, tol*||rhs|| = 9.028e-06 - -Anderson update took 2.898 ms, out of which F'*F took 5.442 ms; b-Ax took 29.636 ms, out of which Lap took 29.570 ms -Solving Poisson took 33.786 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.045 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.097 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.167 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.167 ms - -This SCF took 169.586 ms, scf error = 1.046e-01 -------------- -SCF iter 3 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.649063, lowerbound = -0.547112, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.351 ms -rank = 0, Distribute orbital to block cyclic format took 0.337 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.238 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.351 ms -rank = 0, Distribute data + matrix mult took 0.937 ms -rank = 0, finding HY took 3.067 ms -rank = 0, distributing HY into block cyclic form took 0.359 ms -rank = 0, finding Y'*HY took 0.261 ms -Total time for projection: 4.641 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.097 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.111 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.220 ms -rank = 0, subspace rotation using ScaLAPACK took 0.079 ms -rank = 0, Distributing orbital back into band + domain format took 0.379 ms -Total time for subspace rotation: 0.463 ms -rank = 0, Efermi = 0.048766339806 calculate fermi energy took 0.101 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.084 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.119 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.067 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.54173436941962 , local calculation time: 0.057 ms, Allreduce time: 0.395 ms, Total time: 0.453 ms -Etot = -26.869017436242 -Eband = -3.696316186969 -E1 = 23.506465549146 -E2 = -5.222733115391 -E3 = -9.619462729012 -Exc = -8.541734369420 -Esc = -52.979628266991 -Entropy = -0.000000006410 -dE = 7.223e-02, dEband = 1.389e-01 -rank = 0, Calculating/Estimating energy took 0.509 ms, Etot = -26.869017436, dEtot = 7.223e-02, dEband = 1.389e-01 -Start applying Kerker preconditioner ... -2-norm of RHS = 2.6725257462914, which took 0.011 ms - -iter_count = 102, r_2norm = 9.090e-05, tol*||rhs|| = 1.052e-04 - -Anderson update took 1.585 ms, out of which F'*F took 2.291 ms; b-Ax took 14.577 ms, out of which Lap took 14.547 ms -rank = 0, Mixing (+ precond) took 17.557 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.2743955513803, which took 0.005 ms - -iter_count = 240, r_2norm = 8.673e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 4.177 ms, out of which F'*F took 5.802 ms; b-Ax took 32.385 ms, out of which Lap took 32.316 ms -Solving Poisson took 38.048 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.093 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.169 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.169 ms - -This SCF took 175.661 ms, scf error = 5.162e-02 -------------- -SCF iter 4 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.668496, lowerbound = -0.507733, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.278 ms -rank = 0, Distribute orbital to block cyclic format took 0.351 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.233 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.017 ms -rank = 0, Distribute data + matrix mult took 0.610 ms -rank = 0, finding HY took 3.053 ms -rank = 0, distributing HY into block cyclic form took 0.381 ms -rank = 0, finding Y'*HY took 0.265 ms -Total time for projection: 4.326 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.107 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.103 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.221 ms -rank = 0, subspace rotation using ScaLAPACK took 0.079 ms -rank = 0, Distributing orbital back into band + domain format took 0.340 ms -Total time for subspace rotation: 0.424 ms -rank = 0, Efermi = 0.059256505540 calculate fermi energy took 0.074 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.064 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.174 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.649 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.52356542964836 , local calculation time: 0.059 ms, Allreduce time: 0.763 ms, Total time: 0.822 ms -Etot = -26.788220932388 -Eband = -3.387240845166 -E1 = 23.301006736249 -E2 = -5.108598780593 -E3 = -9.692608098983 -Exc = -8.523565429648 -Esc = -52.979628266991 -Entropy = -0.000000006407 -dE = 2.020e-02, dEband = 7.727e-02 -rank = 0, Calculating/Estimating energy took 0.943 ms, Etot = -26.788220932, dEtot = 2.020e-02, dEband = 7.727e-02 -Start applying Kerker preconditioner ... -2-norm of RHS = 1.6988121292722, which took 0.008 ms - -iter_count = 102, r_2norm = 4.671e-05, tol*||rhs|| = 6.688e-05 - -Anderson update took 1.336 ms, out of which F'*F took 2.436 ms; b-Ax took 13.256 ms, out of which Lap took 13.225 ms -rank = 0, Mixing (+ precond) took 15.713 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 9.229e-15, checking this took 0.005 ms -2-norm of RHS = 905.2767477423400, which took 0.004 ms - -iter_count = 192, r_2norm = 6.486e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 3.047 ms, out of which F'*F took 4.353 ms; b-Ax took 24.751 ms, out of which Lap took 24.697 ms -Solving Poisson took 29.038 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.098 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.165 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.165 ms - -This SCF took 165.824 ms, scf error = 8.810e-03 -------------- -SCF iter 5 -------------- - - Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.685372, lowerbound = -0.487422, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.795 ms -rank = 0, Distribute orbital to block cyclic format took 0.357 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.211 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.588 ms -rank = 0, finding HY took 3.019 ms -rank = 0, distributing HY into block cyclic form took 0.383 ms -rank = 0, finding Y'*HY took 0.242 ms -Total time for projection: 4.248 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.098 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.110 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.220 ms -rank = 0, subspace rotation using ScaLAPACK took 0.079 ms -rank = 0, Distributing orbital back into band + domain format took 0.344 ms -Total time for subspace rotation: 0.450 ms -rank = 0, Efermi = 0.061474605715 calculate fermi energy took 1.264 ms -rank = 0, --- Calculate rho: sum over local bands took 0.042 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.077 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.143 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.268 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.51549479105102 , local calculation time: 0.050 ms, Allreduce time: 0.036 ms, Total time: 0.086 ms -Etot = -26.771919008043 -Eband = -3.344535582969 -E1 = 23.272215805624 -E2 = -5.092419653055 -E3 = -9.703104180696 -Exc = -8.515494791051 -Esc = -52.979628266991 -Entropy = -0.000000006407 -dE = 4.075e-03, dEband = 1.068e-02 -rank = 0, Calculating/Estimating energy took 0.138 ms, Etot = -26.771919008, dEtot = 4.075e-03, dEband = 1.068e-02 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.4210260457870, which took 0.006 ms - -iter_count = 96, r_2norm = 1.563e-05, tol*||rhs|| = 1.657e-05 - -Anderson update took 1.135 ms, out of which F'*F took 2.216 ms; b-Ax took 12.411 ms, out of which Lap took 12.383 ms -rank = 0, Mixing (+ precond) took 14.518 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.4179225855301, which took 0.005 ms - -iter_count = 210, r_2norm = 7.371e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.859 ms, out of which F'*F took 4.944 ms; b-Ax took 27.694 ms, out of which Lap took 27.635 ms -Solving Poisson took 31.719 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.093 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.158 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.158 ms - -This SCF took 166.113 ms, scf error = 6.656e-03 -------------- -SCF iter 6 -------------- - - Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.685159, lowerbound = -0.484450, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.582 ms -rank = 0, Distribute orbital to block cyclic format took 0.353 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.225 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.596 ms -rank = 0, finding HY took 3.064 ms -rank = 0, distributing HY into block cyclic form took 0.381 ms -rank = 0, finding Y'*HY took 0.255 ms -Total time for projection: 4.315 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.097 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.110 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.218 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.328 ms -Total time for subspace rotation: 0.411 ms -rank = 0, Efermi = 0.065558000859 calculate fermi energy took 1.947 ms -rank = 0, --- Calculate rho: sum over local bands took 0.040 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.077 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.171 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.003 ms -rank = 0, Calculating density took 119.812 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50758394580109 , local calculation time: 0.051 ms, Allreduce time: 0.038 ms, Total time: 0.088 ms -Etot = -26.752174932257 -Eband = -3.261650983335 -E1 = 23.230073799573 -E2 = -5.047822323294 -E3 = -9.718792147409 -Exc = -8.507583945801 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 4.936e-03, dEband = 2.072e-02 -rank = 0, Calculating/Estimating energy took 0.142 ms, Etot = -26.752174932, dEtot = 4.936e-03, dEband = 2.072e-02 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.3084239713252, which took 0.007 ms - -iter_count = 96, r_2norm = 9.501e-06, tol*||rhs|| = 1.214e-05 - -Anderson update took 1.218 ms, out of which F'*F took 2.307 ms; b-Ax took 12.393 ms, out of which Lap took 12.364 ms -rank = 0, Mixing (+ precond) took 14.598 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.4192908914525, which took 0.004 ms - -iter_count = 162, r_2norm = 8.668e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.147 ms, out of which F'*F took 3.871 ms; b-Ax took 20.954 ms, out of which Lap took 20.907 ms -Solving Poisson took 23.882 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.087 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.163 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.163 ms - -This SCF took 158.918 ms, scf error = 1.388e-03 -------------- -SCF iter 7 -------------- - - Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.687194, lowerbound = -0.478875, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.884 ms -rank = 0, Distribute orbital to block cyclic format took 0.332 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.222 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.016 ms -rank = 0, Distribute data + matrix mult took 0.580 ms -rank = 0, finding HY took 3.229 ms -rank = 0, distributing HY into block cyclic form took 0.353 ms -rank = 0, finding Y'*HY took 0.229 ms -Total time for projection: 4.411 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.100 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.184 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.279 ms -Total time for subspace rotation: 0.362 ms -rank = 0, Efermi = 0.065918932741 calculate fermi energy took 0.843 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.078 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.112 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 118.941 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50712671517707 , local calculation time: 0.050 ms, Allreduce time: 0.090 ms, Total time: 0.140 ms -Etot = -26.750707033822 -Eband = -3.253894253416 -E1 = 23.225673898803 -E2 = -5.044161479193 -E3 = -9.720106830171 -Exc = -8.507126715177 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 3.670e-04, dEband = 1.939e-03 -rank = 0, Calculating/Estimating energy took 0.224 ms, Etot = -26.750707034, dEtot = 3.670e-04, dEband = 1.939e-03 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0622428452350, which took 0.008 ms - -iter_count = 96, r_2norm = 2.279e-06, tol*||rhs|| = 2.450e-06 - -Anderson update took 1.359 ms, out of which F'*F took 2.291 ms; b-Ax took 12.452 ms, out of which Lap took 12.421 ms -rank = 0, Mixing (+ precond) took 14.679 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.4259598925178, which took 0.004 ms - -iter_count = 168, r_2norm = 5.961e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.702 ms, out of which F'*F took 3.956 ms; b-Ax took 21.874 ms, out of which Lap took 21.825 ms -Solving Poisson took 25.383 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.051 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms - -This SCF took 159.657 ms, scf error = 7.470e-04 -------------- -SCF iter 8 -------------- - - Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.684118, lowerbound = -0.478368, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.712 ms -rank = 0, Distribute orbital to block cyclic format took 0.327 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.222 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.007 ms -rank = 0, Distribute data + matrix mult took 0.567 ms -rank = 0, finding HY took 3.055 ms -rank = 0, distributing HY into block cyclic form took 0.368 ms -rank = 0, finding Y'*HY took 0.219 ms -Total time for projection: 4.227 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.081 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.051 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.165 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.284 ms -Total time for subspace rotation: 0.367 ms -rank = 0, Efermi = 0.066012248699 calculate fermi energy took 1.149 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.053 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.152 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 118.893 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50728897275430 , local calculation time: 0.052 ms, Allreduce time: 0.105 ms, Total time: 0.157 ms -Etot = -26.750536406451 -Eband = -3.250932329595 -E1 = 23.223646874674 -E2 = -5.043146914193 -E3 = -9.720519380429 -Exc = -8.507288972754 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 4.266e-05, dEband = 7.405e-04 -rank = 0, Calculating/Estimating energy took 0.208 ms, Etot = -26.750536406, dEtot = 4.266e-05, dEband = 7.405e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0184424416915, which took 0.010 ms - -iter_count = 96, r_2norm = 5.799e-07, tol*||rhs|| = 7.260e-07 - -Anderson update took 1.303 ms, out of which F'*F took 2.158 ms; b-Ax took 12.559 ms, out of which Lap took 12.531 ms -rank = 0, Mixing (+ precond) took 14.784 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 6.153e-15, checking this took 0.005 ms -2-norm of RHS = 905.4271993824698, which took 0.004 ms - -iter_count = 150, r_2norm = 6.648e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.823 ms, out of which F'*F took 3.553 ms; b-Ax took 19.386 ms, out of which Lap took 19.344 ms -Solving Poisson took 22.121 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.051 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms - -This SCF took 156.421 ms, scf error = 1.103e-04 -------------- -SCF iter 9 -------------- - - Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.680038, lowerbound = -0.478190, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.163 ms -rank = 0, Distribute orbital to block cyclic format took 0.336 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.220 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.575 ms -rank = 0, finding HY took 3.040 ms -rank = 0, distributing HY into block cyclic form took 0.365 ms -rank = 0, finding Y'*HY took 0.884 ms -Total time for projection: 4.907 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.104 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.060 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.176 ms -rank = 0, subspace rotation using ScaLAPACK took 0.082 ms -rank = 0, Distributing orbital back into band + domain format took 0.340 ms -Total time for subspace rotation: 0.427 ms -rank = 0, Efermi = 0.066020207717 calculate fermi energy took 0.515 ms -rank = 0, --- Calculate rho: sum over local bands took 0.035 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.049 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.114 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.413 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50732992852893 , local calculation time: 0.052 ms, Allreduce time: 0.096 ms, Total time: 0.148 ms -Etot = -26.750576838583 -Eband = -3.250730083815 -E1 = 23.223593675071 -E2 = -5.042992846767 -E3 = -9.720524925320 -Exc = -8.507329928529 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 1.011e-05, dEband = 5.056e-05 -rank = 0, Calculating/Estimating energy took 0.206 ms, Etot = -26.750576839, dEtot = 1.011e-05, dEband = 5.056e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0049666979487, which took 0.007 ms - -iter_count = 96, r_2norm = 1.721e-07, tol*||rhs|| = 1.955e-07 - -Anderson update took 1.432 ms, out of which F'*F took 2.309 ms; b-Ax took 12.568 ms, out of which Lap took 12.540 ms -rank = 0, Mixing (+ precond) took 15.078 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 6.153e-15, checking this took 0.005 ms -2-norm of RHS = 905.4269015933608, which took 0.008 ms - -iter_count = 114, r_2norm = 7.616e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.508 ms, out of which F'*F took 2.768 ms; b-Ax took 15.598 ms, out of which Lap took 15.567 ms -Solving Poisson took 18.256 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.049 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms - -This SCF took 153.389 ms, scf error = 4.643e-05 -------------- -SCF iter 10 -------------- - - Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.675226, lowerbound = -0.478178, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.605 ms -rank = 0, Distribute orbital to block cyclic format took 0.332 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.226 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.576 ms -rank = 0, finding HY took 2.954 ms -rank = 0, distributing HY into block cyclic form took 0.919 ms -rank = 0, finding Y'*HY took 0.235 ms -Total time for projection: 4.726 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.096 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.066 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.174 ms -rank = 0, subspace rotation using ScaLAPACK took 0.079 ms -rank = 0, Distributing orbital back into band + domain format took 0.287 ms -Total time for subspace rotation: 0.371 ms -rank = 0, Efermi = 0.066036715559 calculate fermi energy took 0.080 ms -rank = 0, --- Calculate rho: sum over local bands took 0.036 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.098 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.110 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.228 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.035 ms -rank = 0, D2D took 0.039 ms -rank = 0, Transfering density took 0.040 ms -rank = 0, Exc = -8.50726870133812 , local calculation time: 0.063 ms, Allreduce time: 0.094 ms, Total time: 0.157 ms -Etot = -26.750461153305 -Eband = -3.250432488500 -E1 = 23.223390252880 -E2 = -5.042880548339 -E3 = -9.720597508712 -Exc = -8.507268701338 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 2.892e-05, dEband = 7.440e-05 -rank = 0, Calculating/Estimating energy took 0.209 ms, Etot = -26.750461153, dEtot = 2.892e-05, dEband = 7.440e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0018459751474, which took 0.010 ms - -iter_count = 108, r_2norm = 5.458e-08, tol*||rhs|| = 7.267e-08 - -Anderson update took 1.355 ms, out of which F'*F took 2.585 ms; b-Ax took 14.109 ms, out of which Lap took 14.077 ms -rank = 0, Mixing (+ precond) took 16.432 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.4268725506805, which took 0.005 ms - -iter_count = 84, r_2norm = 8.090e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.085 ms, out of which F'*F took 2.016 ms; b-Ax took 10.951 ms, out of which Lap took 10.926 ms -Solving Poisson took 12.470 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.045 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.103 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.103 ms - -This SCF took 148.774 ms, scf error = 1.155e-05 -------------- -SCF iter 11 -------------- - - Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.670269, lowerbound = -0.478157, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.900 ms -rank = 0, Distribute orbital to block cyclic format took 0.333 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.223 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.687 ms -rank = 0, Distribute data + matrix mult took 1.253 ms -rank = 0, finding HY took 2.941 ms -rank = 0, distributing HY into block cyclic form took 0.340 ms -rank = 0, finding Y'*HY took 0.246 ms -Total time for projection: 4.796 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.160 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.273 ms -Total time for subspace rotation: 0.355 ms -rank = 0, Efermi = 0.066036019098 calculate fermi energy took 0.427 ms -rank = 0, --- Calculate rho: sum over local bands took 0.040 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.070 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.119 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 118.909 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.036 ms -rank = 0, D2D took 0.039 ms -rank = 0, Transfering density took 0.039 ms -rank = 0, Exc = -8.50727201196664 , local calculation time: 0.050 ms, Allreduce time: 0.080 ms, Total time: 0.130 ms -Etot = -26.750468194858 -Eband = -3.250445441088 -E1 = 23.223401749085 -E2 = -5.042883017625 -E3 = -9.720592764884 -Exc = -8.507272011967 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 1.760e-06, dEband = 3.238e-06 -rank = 0, Calculating/Estimating energy took 0.188 ms, Etot = -26.750468195, dEtot = 1.760e-06, dEband = 3.238e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0007336522908, which took 0.011 ms - -iter_count = 108, r_2norm = 2.885e-08, tol*||rhs|| = 2.888e-08 - -Anderson update took 1.480 ms, out of which F'*F took 2.393 ms; b-Ax took 14.267 ms, out of which Lap took 14.235 ms -rank = 0, Mixing (+ precond) took 16.740 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.4269156834924, which took 0.004 ms - -iter_count = 90, r_2norm = 8.953e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.676 ms, out of which F'*F took 2.079 ms; b-Ax took 11.616 ms, out of which Lap took 11.591 ms -Solving Poisson took 13.920 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.029 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.052 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms - -This SCF took 172.505 ms, scf error = 4.787e-06 -------------- -SCF iter 12 -------------- - - Chebfilt 15, in Chebyshev filtering, lambda_cutoff = 0.665663, lowerbound = -0.478158, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.225 ms -rank = 0, Distribute orbital to block cyclic format took 0.344 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.219 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.481 ms -rank = 0, Distribute data + matrix mult took 1.054 ms -rank = 0, finding HY took 3.029 ms -rank = 0, distributing HY into block cyclic form took 0.357 ms -rank = 0, finding Y'*HY took 0.237 ms -Total time for projection: 4.694 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.007 ms -Total time for solving generalized eigenvalue problem: 0.159 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.280 ms -Total time for subspace rotation: 0.362 ms -rank = 0, Efermi = 0.066035810320 calculate fermi energy took 0.761 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.090 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.111 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.494 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50727292549463 , local calculation time: 0.050 ms, Allreduce time: 0.031 ms, Total time: 0.080 ms -Etot = -26.750469456860 -Eband = -3.250444222694 -E1 = 23.223400721166 -E2 = -5.042882775989 -E3 = -9.720592467571 -Exc = -8.507272925495 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 3.155e-07, dEband = 3.046e-07 -rank = 0, Calculating/Estimating energy took 0.153 ms, Etot = -26.750469457, dEtot = 3.155e-07, dEband = 3.046e-07 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0002411391261, which took 0.010 ms - -iter_count = 108, r_2norm = 8.757e-09, tol*||rhs|| = 9.493e-09 - -Anderson update took 1.307 ms, out of which F'*F took 2.612 ms; b-Ax took 14.005 ms, out of which Lap took 13.963 ms -rank = 0, Mixing (+ precond) took 16.662 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 6.153e-15, checking this took 0.004 ms -2-norm of RHS = 905.4268713821626, which took 0.004 ms - -iter_count = 66, r_2norm = 8.834e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 0.815 ms, out of which F'*F took 1.577 ms; b-Ax took 8.564 ms, out of which Lap took 8.546 ms -Solving Poisson took 9.748 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms - -This SCF took 146.470 ms, scf error = 1.743e-06 -------------- -SCF iter 13 -------------- - - Chebfilt 16, in Chebyshev filtering, lambda_cutoff = 0.661823, lowerbound = -0.478158, upperbound = 342.115493 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.943 ms -rank = 0, Distribute orbital to block cyclic format took 0.354 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.206 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.581 ms -rank = 0, finding HY took 3.055 ms -rank = 0, distributing HY into block cyclic form took 0.378 ms -rank = 0, finding Y'*HY took 0.228 ms -Total time for projection: 4.259 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.105 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.111 ms -Total time for solving generalized eigenvalue problem: 0.276 ms -rank = 0, subspace rotation using ScaLAPACK took 0.078 ms -rank = 0, Distributing orbital back into band + domain format took 0.290 ms -Total time for subspace rotation: 0.373 ms -rank = 0, Efermi = 0.066035849823 calculate fermi energy took 1.299 ms -rank = 0, --- Calculate rho: sum over local bands took 0.041 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.075 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.114 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.429 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50727266417751 , local calculation time: 0.050 ms, Allreduce time: 0.019 ms, Total time: 0.069 ms -Etot = -26.750469384102 -Eband = -3.250444202538 -E1 = 23.223401363044 -E2 = -5.042882320306 -E3 = -9.720592072661 -Exc = -8.507272664178 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 1.819e-08, dEband = 5.039e-09 -rank = 0, Calculating/Estimating energy took 0.127 ms, Etot = -26.750469384, dEtot = 1.819e-08, dEband = 5.039e-09 - -This SCF took 119.804 ms, scf error = 6.513e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999984879816, int_rho = 15.99999984879816, int_b + int_rho = 9.229e-15, checking this took 0.007 ms -2-norm of RHS = 905.4268736091381, which took 0.005 ms - -iter_count = 72, r_2norm = 8.605e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.531 ms, out of which F'*F took 1.707 ms; b-Ax took 9.295 ms, out of which Lap took 9.274 ms -Solving Poisson took 11.263 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50727266417751 , local calculation time: 0.058 ms, Allreduce time: 0.006 ms, Total time: 0.064 ms -Etot = -26.750470472614 -Eband = -3.250444202538 -E1 = 23.223400777257 -E2 = -5.042881838538 -E3 = -9.720592051704 -Exc = -8.507272664178 -Esc = -52.979628266991 -Entropy = -0.000000006406 -dE = 2.721e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47815805391711, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47711764566308, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.22019633091926, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21976836848009, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15351001567179, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15309769017881, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.01120937695615, occ[ 7] = 1.99999999920118 -lambda[ 8] = 0.02624221479060, occ[ 8] = 1.99999969839514 -lambda[ 9] = 0.26922805797746, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27109822080957, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43225430006392, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49378111276011, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.55427479387490, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55891852069711, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.510 ms, time for Allreduce/Reduce: 0.922 ms -Time for calculating local force components: 8.455 ms -Start Calculating nonlocal forces -force_nloc = - 0.05584540250472 -0.05584540645331 0.00009904804687 - -0.05584540248407 0.05584540283313 -0.00009905276727 - 0.00924465722649 -0.00924467617597 0.00023734943283 - -0.00924467332061 0.00924466993815 -0.00023739213042 -force_loc = - -0.05077688620628 0.05077687450018 -0.00010688499193 - 0.05077687993350 -0.05077689324903 0.00010697467698 - -0.00532626154540 0.00532637650176 -0.00024127480397 - 0.00532623785755 -0.00532623226735 0.00024160780790 -Time for calculating nonlocal force components: 2.110 ms -forces_xc: - 0.00000000021193 0.00173726364628 -0.00000321560650 - -0.00000000017242 -0.00173726351040 0.00000321599165 - 0.00000000420340 0.00029732126213 -0.00000688379788 - -0.00000000054709 -0.00029731812162 0.00000689155729 -Time for calculating XC forces components: 30.566 ms - Cartesian force = - -0.00000003376508 -0.00411538804351 -0.00001114840545 - -0.00000003146121 0.00411533056839 0.00001104204747 - 0.00000008188796 -0.00422722106375 -0.00001090502291 - -0.00000001666166 0.00422727853887 0.00001101138088 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.885 ms, time for Allreduce/Reduce: 6.360 ms -NLCC XC contribution to stress (GPa): - 136.486748125243594 0.000000015339764 -0.000000000057360 - 0.000000015339764 135.588298283120764 -0.000021098177162 - -0.000000000057360 -0.000021098177162 133.414239624707079 - -XC contribution to stress (GPa): - 261.982531708700265 0.000000015339764 -0.000000000057360 - 0.000000015339764 261.084081866577435 -0.000021098177162 - -0.000000000057360 -0.000021098177162 258.910023208163693 -Time for calculating exchange-correlation stress components: 32.431 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.895 ms, time for Allreduce/Reduce: 12.178 ms - -Electrostatics contribution to stress (GPa): - 827.539004873351132 -0.000452278754183 0.000000529408687 - -0.000452278754183 802.082405448058353 -0.000435559715721 - 0.000000529408687 -0.000435559715721 926.018383128044547 -Time for calculating local stress components: 57.681 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 165.104523409042031 0.000000493522311 -0.000000024856697 - 0.000000493522311 154.715560331382193 -0.001436146109445 - -0.000000024856697 -0.001436146109445 160.201807526520241 - -Kinetic contribution to stress (GPa): - -1267.401744228036250 -0.000002990272998 -0.000000037390275 - -0.000002990272998 -1191.159813631544694 0.001909917407765 - -0.000000037390275 0.001909917407765 -1343.863726803076133 -Time for calculating nonlocal+kinetic stress components: 3.788 ms - -Electronic contribution to stress (GPa): - -12.775684236942825 -0.000454760165107 0.000000467104355 - -0.000454760165107 26.722234014473401 0.000017113405437 - 0.000000467104355 0.000017113405437 1.266487059652224 -:MDSTEP: 2 -Start ground-state calculation. - -Computing nearest neighbor distance (2.720 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.007 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999276674, sum_int_rho = 15.9601218911178 -PosCharge = 15.999999927667, NegCharge = -15.960121891118, scal_fac = 1.002498604761 -After scaling, int_rho = 15.9999999276674, PosCharge + NegCharge - NetCharge = 1.776e-15 ---Calculate Vref took 0.549 ms ---Calculate rho_guess took 4.011 ms - - integral of b = -15.9999999276674, - int{b} + Nelectron + NetCharge = 7.233e-08, - Esc = -52.9796258275438, - MPI_Reduce took 0.021 ms - -Calculating b & b_ref took 10.272 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.849 ms - -Finding nonlocal influencing atoms in psi-domain took 0.851 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.011 ms - -Calculating nonlocal projectors in psi-domain took 0.111 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.278 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.279 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.000 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.005 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766739, int_b + int_rho = 0.000e+00, checking this took 0.007 ms -2-norm of RHS = 905.3987753193334, which took 0.005 ms - -iter_count = 288, r_2norm = 6.949e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 4.071 ms, out of which F'*F took 6.794 ms; b-Ax took 37.481 ms, out of which Lap took 37.401 ms -Solving Poisson took 43.016 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.058 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.049 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.109 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.045 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.487 ms - Lanczos iter 38, eigmin = -0.456897140, eigmax = 338.709289090, err_eigmin = 1.545e-03, err_eigmax = 9.681e-03 -rank = 0, Lanczos took 17.098 ms, eigmin = -0.456897139885, eigmax = 342.096381980457 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.658919, lowerbound = -0.556897, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.646 ms -rank = 0, Distribute orbital to block cyclic format took 0.336 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.216 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.570 ms -rank = 0, finding HY took 3.037 ms -rank = 0, distributing HY into block cyclic form took 0.376 ms -rank = 0, finding Y'*HY took 0.228 ms -Total time for projection: 4.230 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.098 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.185 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.293 ms -Total time for subspace rotation: 0.377 ms -rank = 0, Efermi = 0.067292078527 calculate fermi energy took 30.870 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.144 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.146 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 166.813 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.036 ms -rank = 0, Exc = -8.50723796797669 , local calculation time: 0.050 ms, Allreduce time: 0.015 ms, Total time: 0.065 ms -Etot = -26.750795407155 -Eband = -3.251023005537 -E1 = 23.223171452902 -E2 = -5.043289999472 -E3 = -9.720629944728 -Exc = -8.507237967977 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 8.148e-05, dEband = 1.447e-04 -rank = 0, Calculating/Estimating energy took 0.117 ms, Etot = -26.750795407, dEtot = 8.148e-05, dEband = 1.447e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 4.9199301297325, which took 0.009 ms - -iter_count = 108, r_2norm = 1.393e-04, tol*||rhs|| = 1.937e-04 - -Anderson update took 1.417 ms, out of which F'*F took 2.433 ms; b-Ax took 14.658 ms, out of which Lap took 14.627 ms -rank = 0, Mixing (+ precond) took 16.915 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766738, int_b + int_rho = -6.153e-15, checking this took 0.005 ms -2-norm of RHS = 905.4014671743887, which took 0.005 ms - -iter_count = 234, r_2norm = 6.373e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 3.079 ms, out of which F'*F took 5.651 ms; b-Ax took 30.200 ms, out of which Lap took 30.137 ms -Solving Poisson took 34.716 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.049 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms - -This SCF took 218.954 ms, scf error = 1.341e-02 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.656598, lowerbound = -0.478072, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.678 ms -rank = 0, Distribute orbital to block cyclic format took 0.330 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.227 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.576 ms -rank = 0, finding HY took 3.014 ms -rank = 0, distributing HY into block cyclic form took 0.367 ms -rank = 0, finding Y'*HY took 0.227 ms -Total time for projection: 4.202 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.179 ms -rank = 0, subspace rotation using ScaLAPACK took 0.078 ms -rank = 0, Distributing orbital back into band + domain format took 0.285 ms -Total time for subspace rotation: 0.369 ms -rank = 0, Efermi = 0.067300495288 calculate fermi energy took 66.160 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.058 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.112 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 184.826 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50744426539902 , local calculation time: 0.050 ms, Allreduce time: 13.727 ms, Total time: 13.777 ms -Etot = -26.750696686416 -Eband = -3.250973345222 -E1 = 23.223267181360 -E2 = -5.043541085850 -E3 = -9.720538487738 -Exc = -8.507444265399 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 2.468e-05, dEband = 1.242e-05 -rank = 0, Calculating/Estimating energy took 13.834 ms, Etot = -26.750696686, dEtot = 2.468e-05, dEband = 1.242e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.7724355503620, which took 0.008 ms - -iter_count = 114, r_2norm = 2.442e-05, tol*||rhs|| = 3.041e-05 - -Anderson update took 3.475 ms, out of which F'*F took 2.560 ms; b-Ax took 19.064 ms, out of which Lap took 19.032 ms -rank = 0, Mixing (+ precond) took 23.552 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766739, int_b + int_rho = -3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.4034091064574, which took 0.005 ms - -iter_count = 240, r_2norm = 8.982e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 4.173 ms, out of which F'*F took 5.202 ms; b-Ax took 33.523 ms, out of which Lap took 33.455 ms -Solving Poisson took 40.613 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.039 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms - -This SCF took 263.542 ms, scf error = 8.761e-03 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.655130, lowerbound = -0.478041, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.390 ms -rank = 0, Distribute orbital to block cyclic format took 0.342 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.201 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.011 ms -rank = 0, Distribute data + matrix mult took 0.565 ms -rank = 0, finding HY took 3.101 ms -rank = 0, distributing HY into block cyclic form took 0.360 ms -rank = 0, finding Y'*HY took 0.230 ms -Total time for projection: 4.295 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.080 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.145 ms -rank = 0, subspace rotation using ScaLAPACK took 0.078 ms -rank = 0, Distributing orbital back into band + domain format took 0.273 ms -Total time for subspace rotation: 0.357 ms -rank = 0, Efermi = 0.067378712582 calculate fermi energy took 2.248 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.064 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.133 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 120.701 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.032 ms -rank = 0, D2D took 0.035 ms -rank = 0, Transfering density took 0.036 ms -rank = 0, Exc = -8.50747004871536 , local calculation time: 0.050 ms, Allreduce time: 0.019 ms, Total time: 0.070 ms -Etot = -26.750326225731 -Eband = -3.250454173599 -E1 = 23.222972860099 -E2 = -5.043609157440 -E3 = -9.720641809787 -Exc = -8.507470048715 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 9.262e-05, dEband = 1.298e-04 -rank = 0, Calculating/Estimating energy took 0.142 ms, Etot = -26.750326226, dEtot = 9.262e-05, dEband = 1.298e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.3026114678441, which took 0.064 ms - -iter_count = 108, r_2norm = 1.140e-05, tol*||rhs|| = 1.191e-05 - -Anderson update took 1.536 ms, out of which F'*F took 2.568 ms; b-Ax took 14.018 ms, out of which Lap took 13.989 ms -rank = 0, Mixing (+ precond) took 16.715 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766739, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.4026513723717, which took 0.004 ms - -iter_count = 198, r_2norm = 5.936e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.315 ms, out of which F'*F took 4.675 ms; b-Ax took 26.091 ms, out of which Lap took 26.036 ms -Solving Poisson took 29.522 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms - -This SCF took 167.533 ms, scf error = 1.416e-03 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.653968, lowerbound = -0.477983, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.068 ms -rank = 0, Distribute orbital to block cyclic format took 0.335 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.218 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.572 ms -rank = 0, finding HY took 3.054 ms -rank = 0, distributing HY into block cyclic form took 0.398 ms -rank = 0, finding Y'*HY took 0.772 ms -Total time for projection: 4.833 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.116 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.077 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.203 ms -rank = 0, subspace rotation using ScaLAPACK took 0.084 ms -rank = 0, Distributing orbital back into band + domain format took 0.319 ms -Total time for subspace rotation: 0.417 ms -rank = 0, Efermi = 0.067405753863 calculate fermi energy took 0.551 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.054 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.157 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.349 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50735636931850 , local calculation time: 0.050 ms, Allreduce time: 0.028 ms, Total time: 0.078 ms -Etot = -26.750138189415 -Eband = -3.250148896125 -E1 = 23.222788409263 -E2 = -5.043474520856 -E3 = -9.720729976653 -Exc = -8.507356369319 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 4.701e-05, dEband = 7.632e-05 -rank = 0, Calculating/Estimating energy took 0.133 ms, Etot = -26.750138189, dEtot = 4.701e-05, dEband = 7.632e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0604374139546, which took 0.008 ms - -iter_count = 114, r_2norm = 2.215e-06, tol*||rhs|| = 2.379e-06 - -Anderson update took 1.486 ms, out of which F'*F took 2.742 ms; b-Ax took 14.850 ms, out of which Lap took 14.816 ms -rank = 0, Mixing (+ precond) took 17.235 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766739, int_b + int_rho = -3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.4037468413210, which took 0.005 ms - -iter_count = 192, r_2norm = 4.666e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.440 ms, out of which F'*F took 4.498 ms; b-Ax took 25.355 ms, out of which Lap took 25.302 ms -Solving Poisson took 28.804 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.046 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.115 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.115 ms - -This SCF took 165.962 ms, scf error = 5.241e-04 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.653497, lowerbound = -0.477952, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.151 ms -rank = 0, Distribute orbital to block cyclic format took 0.335 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.209 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.564 ms -rank = 0, finding HY took 2.973 ms -rank = 0, distributing HY into block cyclic form took 0.367 ms -rank = 0, finding Y'*HY took 0.207 ms -Total time for projection: 4.158 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.053 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.155 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.289 ms -Total time for subspace rotation: 0.372 ms -rank = 0, Efermi = 0.067409109266 calculate fermi energy took 0.760 ms -rank = 0, --- Calculate rho: sum over local bands took 0.036 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.062 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.131 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 118.855 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50736240970019 , local calculation time: 0.050 ms, Allreduce time: 0.064 ms, Total time: 0.114 ms -Etot = -26.750141122744 -Eband = -3.250126906199 -E1 = 23.222809973829 -E2 = -5.043430431679 -E3 = -9.720733618391 -Exc = -8.507362409700 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 7.333e-07, dEband = 5.497e-06 -rank = 0, Calculating/Estimating energy took 0.206 ms, Etot = -26.750141123, dEtot = 7.333e-07, dEband = 5.497e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0343158826911, which took 0.009 ms - -iter_count = 108, r_2norm = 1.220e-06, tol*||rhs|| = 1.351e-06 - -Anderson update took 1.299 ms, out of which F'*F took 2.565 ms; b-Ax took 13.993 ms, out of which Lap took 13.953 ms -rank = 0, Mixing (+ precond) took 16.331 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766738, int_b + int_rho = -6.153e-15, checking this took 0.005 ms -2-norm of RHS = 905.4061829253991, which took 0.005 ms - -iter_count = 186, r_2norm = 8.161e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.273 ms, out of which F'*F took 4.279 ms; b-Ax took 24.303 ms, out of which Lap took 24.249 ms -Solving Poisson took 27.612 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.039 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.018 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.047 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.109 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.109 ms - -This SCF took 163.418 ms, scf error = 3.019e-04 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.653221, lowerbound = -0.477948, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.120 ms -rank = 0, Distribute orbital to block cyclic format took 0.343 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.188 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.597 ms -rank = 0, Distribute data + matrix mult took 1.158 ms -rank = 0, finding HY took 3.024 ms -rank = 0, distributing HY into block cyclic form took 0.354 ms -rank = 0, finding Y'*HY took 0.251 ms -Total time for projection: 4.803 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.157 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.296 ms -Total time for subspace rotation: 0.378 ms -rank = 0, Efermi = 0.067396744690 calculate fermi energy took 1.007 ms -rank = 0, --- Calculate rho: sum over local bands took 0.036 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.093 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.105 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.728 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50744409105861 , local calculation time: 0.050 ms, Allreduce time: 0.017 ms, Total time: 0.067 ms -Etot = -26.750264202813 -Eband = -3.250273502232 -E1 = 23.222966598067 -E2 = -5.043430871688 -E3 = -9.720681751467 -Exc = -8.507444091059 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 3.077e-05, dEband = 3.665e-05 -rank = 0, Calculating/Estimating energy took 0.137 ms, Etot = -26.750264203, dEtot = 3.077e-05, dEband = 3.665e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0127724654124, which took 0.007 ms - -iter_count = 102, r_2norm = 4.984e-07, tol*||rhs|| = 5.028e-07 - -Anderson update took 1.351 ms, out of which F'*F took 2.429 ms; b-Ax took 13.245 ms, out of which Lap took 13.216 ms -rank = 0, Mixing (+ precond) took 15.586 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766738, int_b + int_rho = -6.153e-15, checking this took 0.006 ms -2-norm of RHS = 905.4047073263029, which took 0.004 ms - -iter_count = 174, r_2norm = 6.680e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 4.909 ms, out of which F'*F took 4.480 ms; b-Ax took 35.612 ms, out of which Lap took 35.563 ms -Solving Poisson took 42.980 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.038 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.014 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.047 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.104 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.104 ms - -This SCF took 178.876 ms, scf error = 8.665e-05 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.653052, lowerbound = -0.477961, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.036 ms -rank = 0, Distribute orbital to block cyclic format took 0.350 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.217 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.587 ms -rank = 0, finding HY took 3.069 ms -rank = 0, distributing HY into block cyclic form took 0.363 ms -rank = 0, finding Y'*HY took 0.225 ms -Total time for projection: 4.261 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.096 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.058 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.164 ms -rank = 0, subspace rotation using ScaLAPACK took 0.079 ms -rank = 0, Distributing orbital back into band + domain format took 0.277 ms -Total time for subspace rotation: 0.360 ms -rank = 0, Efermi = 0.067406782301 calculate fermi energy took 3.198 ms -rank = 0, --- Calculate rho: sum over local bands took 0.040 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.063 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.131 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 121.284 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50738488869716 , local calculation time: 0.050 ms, Allreduce time: 0.035 ms, Total time: 0.085 ms -Etot = -26.750172050489 -Eband = -3.250143859085 -E1 = 23.222846256647 -E2 = -5.043413223117 -E3 = -9.720723048272 -Exc = -8.507384888697 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 2.304e-05, dEband = 3.241e-05 -rank = 0, Calculating/Estimating energy took 0.147 ms, Etot = -26.750172050, dEtot = 2.304e-05, dEband = 3.241e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0079672042059, which took 0.009 ms - -iter_count = 114, r_2norm = 2.292e-07, tol*||rhs|| = 3.136e-07 - -Anderson update took 1.534 ms, out of which F'*F took 2.636 ms; b-Ax took 16.534 ms, out of which Lap took 16.502 ms -rank = 0, Mixing (+ precond) took 19.076 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766738, int_b + int_rho = -6.153e-15, checking this took 0.005 ms -2-norm of RHS = 905.4045823080730, which took 0.004 ms - -iter_count = 132, r_2norm = 8.338e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.636 ms, out of which F'*F took 3.283 ms; b-Ax took 17.172 ms, out of which Lap took 17.135 ms -Solving Poisson took 19.555 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms - -This SCF took 160.488 ms, scf error = 4.013e-05 -------------- -SCF iter 8 -------------- - - Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.652961, lowerbound = -0.477950, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.554 ms -rank = 0, Distribute orbital to block cyclic format took 0.341 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.221 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.581 ms -rank = 0, finding HY took 3.058 ms -rank = 0, distributing HY into block cyclic form took 0.364 ms -rank = 0, finding Y'*HY took 0.226 ms -Total time for projection: 4.246 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.157 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.280 ms -Total time for subspace rotation: 0.362 ms -rank = 0, Efermi = 0.067407052293 calculate fermi energy took 2.217 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.089 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.102 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 121.814 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.031 ms -rank = 0, D2D took 0.034 ms -rank = 0, Transfering density took 0.035 ms -rank = 0, Exc = -8.50738224783490 , local calculation time: 0.050 ms, Allreduce time: 0.038 ms, Total time: 0.088 ms -Etot = -26.750168399349 -Eband = -3.250138467032 -E1 = 23.222839834548 -E2 = -5.043414123636 -E3 = -9.720724188077 -Exc = -8.507382247835 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 9.128e-07, dEband = 1.348e-06 -rank = 0, Calculating/Estimating energy took 0.149 ms, Etot = -26.750168399, dEtot = 9.128e-07, dEband = 1.348e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0015186850067, which took 0.005 ms - -iter_count = 120, r_2norm = 3.155e-08, tol*||rhs|| = 5.979e-08 - -Anderson update took 1.667 ms, out of which F'*F took 2.732 ms; b-Ax took 15.488 ms, out of which Lap took 15.453 ms -rank = 0, Mixing (+ precond) took 18.499 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766739, int_b + int_rho = 0.000e+00, checking this took 0.006 ms -2-norm of RHS = 905.4047351685119, which took 0.004 ms - -iter_count = 126, r_2norm = 7.388e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.830 ms, out of which F'*F took 5.742 ms; b-Ax took 19.687 ms, out of which Lap took 19.652 ms -Solving Poisson took 22.747 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.021 ms ----Transfer Veff_loc: D2D took 0.045 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.021 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.118 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.118 ms - -This SCF took 163.666 ms, scf error = 2.062e-05 -------------- -SCF iter 9 -------------- - - Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.652903, lowerbound = -0.477950, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.496 ms -rank = 0, Distribute orbital to block cyclic format took 0.349 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.217 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.584 ms -rank = 0, finding HY took 3.078 ms -rank = 0, distributing HY into block cyclic form took 0.360 ms -rank = 0, finding Y'*HY took 0.231 ms -Total time for projection: 4.271 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.096 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.053 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.159 ms -rank = 0, subspace rotation using ScaLAPACK took 0.079 ms -rank = 0, Distributing orbital back into band + domain format took 0.274 ms -Total time for subspace rotation: 0.359 ms -rank = 0, Efermi = 0.067405776644 calculate fermi energy took 1.102 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.067 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.134 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.655 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50739013078853 , local calculation time: 0.056 ms, Allreduce time: 0.008 ms, Total time: 0.064 ms -Etot = -26.750181163407 -Eband = -3.250156191290 -E1 = 23.222855101354 -E2 = -5.043417893110 -E3 = -9.720717994951 -Exc = -8.507390130789 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 3.191e-06, dEband = 4.431e-06 -rank = 0, Calculating/Estimating energy took 0.130 ms, Etot = -26.750181163, dEtot = 3.191e-06, dEband = 4.431e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0003575560021, which took 0.009 ms - -iter_count = 114, r_2norm = 1.145e-08, tol*||rhs|| = 1.408e-08 - -Anderson update took 2.532 ms, out of which F'*F took 2.734 ms; b-Ax took 14.738 ms, out of which Lap took 14.703 ms -rank = 0, Mixing (+ precond) took 18.254 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766739, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.4047446421721, which took 0.005 ms - -iter_count = 108, r_2norm = 8.405e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.445 ms, out of which F'*F took 3.135 ms; b-Ax took 14.542 ms, out of which Lap took 14.512 ms -Solving Poisson took 16.613 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.014 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.054 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms - -This SCF took 155.099 ms, scf error = 4.605e-06 -------------- -SCF iter 10 -------------- - - Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.652867, lowerbound = -0.477951, upperbound = 342.096382 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.185 ms -rank = 0, Distribute orbital to block cyclic format took 0.347 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.208 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 1.858 ms -rank = 0, Distribute data + matrix mult took 2.424 ms -rank = 0, finding HY took 30.354 ms -rank = 0, distributing HY into block cyclic form took 0.337 ms -rank = 0, finding Y'*HY took 0.282 ms -Total time for projection: 33.416 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.053 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.155 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.278 ms -Total time for subspace rotation: 0.358 ms -rank = 0, Efermi = 0.067405719811 calculate fermi energy took 0.076 ms -rank = 0, --- Calculate rho: sum over local bands took 0.039 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.052 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.153 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 147.467 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.042 ms -rank = 0, D2D took 0.046 ms -rank = 0, Transfering density took 0.047 ms -rank = 0, Exc = -8.50739041142185 , local calculation time: 0.063 ms, Allreduce time: 0.008 ms, Total time: 0.071 ms -Etot = -26.750181733628 -Eband = -3.250157299734 -E1 = 23.222856095914 -E2 = -5.043418081127 -E3 = -9.720717631231 -Exc = -8.507390411422 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 1.426e-07, dEband = 2.771e-07 -rank = 0, Calculating/Estimating energy took 0.134 ms, Etot = -26.750181734, dEtot = 1.426e-07, dEband = 2.771e-07 - -This SCF took 147.848 ms, scf error = 9.956e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992766739, int_rho = 15.99999992766738, int_b + int_rho = -6.153e-15, checking this took 0.007 ms -2-norm of RHS = 905.4047184172593, which took 0.005 ms - -iter_count = 78, r_2norm = 8.524e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.676 ms, out of which F'*F took 1.829 ms; b-Ax took 10.077 ms, out of which Lap took 10.055 ms -Solving Poisson took 12.371 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50739041142185 , local calculation time: 0.055 ms, Allreduce time: 0.014 ms, Total time: 0.069 ms -Etot = -26.750183816529 -Eband = -3.250157299734 -E1 = 23.222853596710 -E2 = -5.043417584145 -E3 = -9.720718544514 -Exc = -8.507390411422 -Esc = -52.979625827544 -Entropy = -0.000000003200 -dE = 5.207e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47795127526701, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47688820390221, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21978249081717, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21911244455366, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15462202994153, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15374175022404, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.01071423704330, occ[ 7] = 1.99999999961741 -lambda[ 8] = 0.02574401213933, occ[ 8] = 1.99999985572020 -lambda[ 9] = 0.27031053794092, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27263135457251, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43245549028232, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49301908121658, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.55074384441816, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55284545268763, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.490 ms, time for Allreduce/Reduce: 0.825 ms -Time for calculating local force components: 8.459 ms -Start Calculating nonlocal forces -force_nloc = - 0.06438844158053 -0.06755358412423 0.00128314285057 - -0.05817696647030 0.06070566419505 0.00072750506183 - 0.00998925013919 -0.01024706375925 0.00701924080820 - -0.01151164727821 0.01182925677468 0.01024605591870 -force_loc = - -0.05283967652304 0.05366338642139 -0.00325639226212 - 0.05133455054528 -0.05199619992367 -0.00199146853615 - -0.00428379934278 0.00269022850346 -0.00552145242914 - 0.00108321700227 0.00092031079330 -0.00792264675018 -Time for calculating nonlocal force components: 1.923 ms -forces_xc: - 0.00012327792250 0.00227254047461 -0.00015150374178 - -0.00009864523306 -0.00192761570544 -0.00009869140539 - 0.00008041791710 0.00049616834087 -0.00013405424170 - -0.00010041563436 -0.00085748678682 -0.00019350266360 -Time for calculating XC forces components: 31.042 ms - Cartesian force = - -0.00221815559931 -0.01241468537687 -0.00212631130564 - 0.00176840223683 0.00705123265846 -0.00136421303201 - -0.00177096741874 -0.00716084993534 0.00136217598505 - 0.00222072078123 0.01252430265375 0.00212834835260 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.890 ms, time for Allreduce/Reduce: 6.321 ms -NLCC XC contribution to stress (GPa): - 136.449665993049138 -0.013830035744999 -0.000047667272610 - -0.013830035744999 135.635423263847315 -0.000239392651958 - -0.000047667272610 -0.000239392651958 133.415959707905643 - -XC contribution to stress (GPa): - 261.946354145928240 -0.013830035744999 -0.000047667272610 - -0.013830035744999 261.132111416726389 -0.000239392651958 - -0.000047667272610 -0.000239392651958 258.912647860784773 -Time for calculating exchange-correlation stress components: 32.545 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.891 ms, time for Allreduce/Reduce: 13.655 ms - -Electrostatics contribution to stress (GPa): - 829.789291415132084 0.615149100560955 0.000198154344745 - 0.615149100560955 799.878341955112887 0.014544262896728 - 0.000198154344745 0.014544262896728 926.037980922704378 -Time for calculating local stress components: 59.521 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 165.251679009033012 0.006276343245540 -0.000307801739172 - 0.006276343245540 154.706964529065829 -0.006343708594714 - -0.000307801739172 -0.006343708594714 160.113254951485260 - -Kinetic contribution to stress (GPa): - -1269.137309890945062 -0.360518129452578 0.001820676261919 - -0.360518129452578 -1189.850759770009290 0.004028704383314 - 0.001820676261919 0.004028704383314 -1343.798473400151579 -Time for calculating nonlocal+kinetic stress components: 3.675 ms - -Electronic contribution to stress (GPa): - -12.149985320851654 0.247077278608918 0.001663361594882 - 0.247077278608918 25.866658130895779 0.011989866033370 - 0.001663361594882 0.011989866033370 1.265410334822952 -Time taken by MDSTEP 2: 1.995 s. -:MDSTEP: 3 -Start ground-state calculation. - -Computing nearest neighbor distance (2.698 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.008 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999283278, sum_int_rho = 15.9601311367099 -PosCharge = 15.999999928328, NegCharge = -15.960131136710, scal_fac = 1.002498024062 -After scaling, int_rho = 15.9999999283278, PosCharge + NegCharge - NetCharge = 0.000e+00 ---Calculate Vref took 0.556 ms ---Calculate rho_guess took 4.097 ms - - integral of b = -15.9999999283278, - int{b} + Nelectron + NetCharge = 7.167e-08, - Esc = -52.9796117477515, - MPI_Reduce took 2.748 ms - -Calculating b & b_ref took 13.161 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.849 ms - -Finding nonlocal influencing atoms in psi-domain took 0.851 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.012 ms - -Calculating nonlocal projectors in psi-domain took 0.110 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.278 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.279 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.000 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.005 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.007 ms -2-norm of RHS = 905.3523715429440, which took 0.005 ms - -iter_count = 288, r_2norm = 7.226e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 4.034 ms, out of which F'*F took 6.907 ms; b-Ax took 37.442 ms, out of which Lap took 37.362 ms -Solving Poisson took 43.009 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.058 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.002 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.051 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.112 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.048 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.000 ms -======D2D: initiated sending and receiving took 0.014 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.460 ms - Lanczos iter 38, eigmin = -0.456969589, eigmax = 338.709046789, err_eigmin = 1.537e-03, err_eigmax = 9.680e-03 -rank = 0, Lanczos took 15.530 ms, eigmin = -0.456969588815, eigmax = 342.096137257026 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.652845, lowerbound = -0.556970, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.267 ms -rank = 0, Distribute orbital to block cyclic format took 0.337 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.219 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.575 ms -rank = 0, finding HY took 3.052 ms -rank = 0, distributing HY into block cyclic form took 0.350 ms -rank = 0, finding Y'*HY took 0.854 ms -Total time for projection: 4.874 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.104 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.062 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.176 ms -rank = 0, subspace rotation using ScaLAPACK took 0.083 ms -rank = 0, Distributing orbital back into band + domain format took 0.324 ms -Total time for subspace rotation: 0.413 ms -rank = 0, Efermi = 0.066790630478 calculate fermi energy took 0.273 ms -rank = 0, --- Calculate rho: sum over local bands took 0.039 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.160 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.070 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 134.882 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50758328012956 , local calculation time: 0.051 ms, Allreduce time: 0.069 ms, Total time: 0.119 ms -Etot = -26.750462317572 -Eband = -3.250792528509 -E1 = 23.222749551950 -E2 = -5.044013264386 -E3 = -9.720762425654 -Exc = -8.507583280130 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 7.033e-05, dEband = 1.588e-04 -rank = 0, Calculating/Estimating energy took 0.173 ms, Etot = -26.750462318, dEtot = 7.033e-05, dEband = 1.588e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 4.8505327161322, which took 0.010 ms - -iter_count = 108, r_2norm = 1.380e-04, tol*||rhs|| = 1.910e-04 - -Anderson update took 1.392 ms, out of which F'*F took 2.590 ms; b-Ax took 14.017 ms, out of which Lap took 13.985 ms -rank = 0, Mixing (+ precond) took 16.299 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.3541661790958, which took 0.005 ms - -iter_count = 234, r_2norm = 6.573e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 3.232 ms, out of which F'*F took 5.481 ms; b-Ax took 30.377 ms, out of which Lap took 30.312 ms -Solving Poisson took 35.184 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.051 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms - -This SCF took 186.951 ms, scf error = 1.320e-02 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.652595, lowerbound = -0.477919, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.635 ms -rank = 0, Distribute orbital to block cyclic format took 0.334 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.211 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.565 ms -rank = 0, finding HY took 2.986 ms -rank = 0, distributing HY into block cyclic form took 0.372 ms -rank = 0, finding Y'*HY took 0.201 ms -Total time for projection: 4.164 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.097 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.163 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.283 ms -Total time for subspace rotation: 0.365 ms -rank = 0, Efermi = 0.066818256831 calculate fermi energy took 13.017 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.063 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.123 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 132.600 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50767270881351 , local calculation time: 0.050 ms, Allreduce time: 0.053 ms, Total time: 0.103 ms -Etot = -26.750203333299 -Eband = -3.250555204743 -E1 = 23.222686843374 -E2 = -5.044209956236 -E3 = -9.720739531572 -Exc = -8.507672708814 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 6.475e-05, dEband = 5.933e-05 -rank = 0, Calculating/Estimating energy took 0.300 ms, Etot = -26.750203333, dEtot = 6.475e-05, dEband = 5.933e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.7609348069290, which took 0.009 ms - -iter_count = 114, r_2norm = 2.414e-05, tol*||rhs|| = 2.996e-05 - -Anderson update took 1.453 ms, out of which F'*F took 2.759 ms; b-Ax took 14.776 ms, out of which Lap took 14.744 ms -rank = 0, Mixing (+ precond) took 17.209 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.006 ms -2-norm of RHS = 905.3565552794798, which took 0.005 ms - -iter_count = 240, r_2norm = 8.875e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 3.139 ms, out of which F'*F took 5.744 ms; b-Ax took 31.134 ms, out of which Lap took 31.066 ms -Solving Poisson took 35.503 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.046 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.104 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.104 ms - -This SCF took 186.021 ms, scf error = 8.620e-03 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.652374, lowerbound = -0.477878, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.911 ms -rank = 0, Distribute orbital to block cyclic format took 0.358 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.217 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.007 ms -rank = 0, Distribute data + matrix mult took 0.617 ms -rank = 0, finding HY took 3.014 ms -rank = 0, distributing HY into block cyclic form took 0.361 ms -rank = 0, finding Y'*HY took 0.204 ms -Total time for projection: 4.212 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.095 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.160 ms -rank = 0, subspace rotation using ScaLAPACK took 0.089 ms -rank = 0, Distributing orbital back into band + domain format took 0.281 ms -Total time for subspace rotation: 0.375 ms -rank = 0, Efermi = 0.066916859019 calculate fermi energy took 1.117 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.052 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.391 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.287 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.042 ms -rank = 0, D2D took 0.045 ms -rank = 0, Transfering density took 0.046 ms -rank = 0, Exc = -8.50758314873783 , local calculation time: 0.051 ms, Allreduce time: 1.333 ms, Total time: 1.383 ms -Etot = -26.749686299486 -Eband = -3.249909392036 -E1 = 23.222294595151 -E2 = -5.044227706582 -E3 = -9.720895690479 -Exc = -8.507583148738 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 1.293e-04, dEband = 1.615e-04 -rank = 0, Calculating/Estimating energy took 1.436 ms, Etot = -26.749686299, dEtot = 1.293e-04, dEband = 1.615e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.2902763891733, which took 0.011 ms - -iter_count = 108, r_2norm = 1.068e-05, tol*||rhs|| = 1.143e-05 - -Anderson update took 1.370 ms, out of which F'*F took 2.699 ms; b-Ax took 14.179 ms, out of which Lap took 14.147 ms -rank = 0, Mixing (+ precond) took 16.577 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = -3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.3580214995637, which took 0.005 ms - -iter_count = 198, r_2norm = 6.246e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 4.420 ms, out of which F'*F took 4.749 ms; b-Ax took 26.698 ms, out of which Lap took 26.639 ms -Solving Poisson took 32.405 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.038 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.051 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.111 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.111 ms - -This SCF took 170.105 ms, scf error = 1.400e-03 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.652261, lowerbound = -0.477812, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.652 ms -rank = 0, Distribute orbital to block cyclic format took 0.335 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.220 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.591 ms -rank = 0, Distribute data + matrix mult took 1.154 ms -rank = 0, finding HY took 3.006 ms -rank = 0, distributing HY into block cyclic form took 0.361 ms -rank = 0, finding Y'*HY took 0.231 ms -Total time for projection: 4.767 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.096 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.161 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.282 ms -Total time for subspace rotation: 0.364 ms -rank = 0, Efermi = 0.066930029818 calculate fermi energy took 0.721 ms -rank = 0, --- Calculate rho: sum over local bands took 0.039 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.098 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.098 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.952 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50755789687111 , local calculation time: 0.051 ms, Allreduce time: 0.030 ms, Total time: 0.081 ms -Etot = -26.749643312239 -Eband = -3.249833399933 -E1 = 23.222311978259 -E2 = -5.044135262888 -E3 = -9.720912494341 -Exc = -8.507557896871 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 1.075e-05, dEband = 1.900e-05 -rank = 0, Calculating/Estimating energy took 0.147 ms, Etot = -26.749643312, dEtot = 1.075e-05, dEband = 1.900e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0598272116990, which took 0.006 ms - -iter_count = 114, r_2norm = 2.270e-06, tol*||rhs|| = 2.355e-06 - -Anderson update took 1.541 ms, out of which F'*F took 2.786 ms; b-Ax took 14.882 ms, out of which Lap took 14.849 ms -rank = 0, Mixing (+ precond) took 17.377 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.006 ms -2-norm of RHS = 905.3588673592307, which took 0.007 ms - -iter_count = 186, r_2norm = 8.254e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 3.376 ms, out of which F'*F took 4.390 ms; b-Ax took 23.831 ms, out of which Lap took 23.780 ms -Solving Poisson took 28.238 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.044 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.120 ms - -This SCF took 166.173 ms, scf error = 4.972e-04 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.652261, lowerbound = -0.477787, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.187 ms -rank = 0, Distribute orbital to block cyclic format took 0.685 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.211 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.070 ms -rank = 0, Distribute data + matrix mult took 0.976 ms -rank = 0, finding HY took 3.039 ms -rank = 0, distributing HY into block cyclic form took 0.356 ms -rank = 0, finding Y'*HY took 0.231 ms -Total time for projection: 4.618 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.156 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.278 ms -Total time for subspace rotation: 0.360 ms -rank = 0, Efermi = 0.066933362845 calculate fermi energy took 1.312 ms -rank = 0, --- Calculate rho: sum over local bands took 0.036 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.075 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.100 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.896 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50755829084537 , local calculation time: 0.051 ms, Allreduce time: 0.186 ms, Total time: 0.237 ms -Etot = -26.749641673762 -Eband = -3.249821559192 -E1 = 23.222331960700 -E2 = -5.044103349142 -E3 = -9.720914617357 -Exc = -8.507558290845 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 4.096e-07, dEband = 2.960e-06 -rank = 0, Calculating/Estimating energy took 0.290 ms, Etot = -26.749641674, dEtot = 4.096e-07, dEband = 2.960e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0312599243680, which took 0.006 ms - -iter_count = 108, r_2norm = 1.124e-06, tol*||rhs|| = 1.231e-06 - -Anderson update took 1.347 ms, out of which F'*F took 2.580 ms; b-Ax took 14.512 ms, out of which Lap took 14.483 ms -rank = 0, Mixing (+ precond) took 16.942 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.3595426510410, which took 0.007 ms - -iter_count = 186, r_2norm = 7.806e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.492 ms, out of which F'*F took 4.348 ms; b-Ax took 24.125 ms, out of which Lap took 24.073 ms -Solving Poisson took 27.604 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.047 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.105 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.105 ms - -This SCF took 165.156 ms, scf error = 3.039e-04 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.652257, lowerbound = -0.477783, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.406 ms -rank = 0, Distribute orbital to block cyclic format took 2.496 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.211 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.011 ms -rank = 0, Distribute data + matrix mult took 2.728 ms -rank = 0, finding HY took 3.022 ms -rank = 0, distributing HY into block cyclic form took 0.359 ms -rank = 0, finding Y'*HY took 0.225 ms -Total time for projection: 6.352 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.097 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.162 ms -rank = 0, subspace rotation using ScaLAPACK took 0.075 ms -rank = 0, Distributing orbital back into band + domain format took 0.281 ms -Total time for subspace rotation: 0.361 ms -rank = 0, Efermi = 0.066930537135 calculate fermi energy took 0.086 ms -rank = 0, --- Calculate rho: sum over local bands took 0.049 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.092 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.316 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 121.867 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50757375415616 , local calculation time: 0.051 ms, Allreduce time: 0.042 ms, Total time: 0.093 ms -Etot = -26.749665580214 -Eband = -3.249845708299 -E1 = 23.222365854960 -E2 = -5.044096114586 -E3 = -9.720903663618 -Exc = -8.507573754156 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 5.977e-06, dEband = 6.037e-06 -rank = 0, Calculating/Estimating energy took 0.151 ms, Etot = -26.749665580, dEtot = 5.977e-06, dEband = 6.037e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0114616428733, which took 0.010 ms - -iter_count = 102, r_2norm = 4.242e-07, tol*||rhs|| = 4.512e-07 - -Anderson update took 1.297 ms, out of which F'*F took 2.478 ms; b-Ax took 13.285 ms, out of which Lap took 13.258 ms -rank = 0, Mixing (+ precond) took 15.516 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.3592679475653, which took 0.005 ms - -iter_count = 174, r_2norm = 8.535e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 2.256 ms, out of which F'*F took 4.191 ms; b-Ax took 22.672 ms, out of which Lap took 22.621 ms -Solving Poisson took 25.857 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.047 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms - -This SCF took 163.813 ms, scf error = 9.951e-05 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.652249, lowerbound = -0.477790, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 116.041 ms -rank = 0, Distribute orbital to block cyclic format took 0.327 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.211 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.557 ms -rank = 0, finding HY took 3.075 ms -rank = 0, distributing HY into block cyclic form took 0.362 ms -rank = 0, finding Y'*HY took 0.280 ms -Total time for projection: 4.291 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.064 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.167 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.285 ms -Total time for subspace rotation: 0.366 ms -rank = 0, Efermi = 0.066933502603 calculate fermi energy took 0.075 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.087 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.101 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 121.193 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50756213052010 , local calculation time: 0.052 ms, Allreduce time: 0.049 ms, Total time: 0.101 ms -Etot = -26.749647699228 -Eband = -3.249817695501 -E1 = 23.222340730605 -E2 = -5.044091683563 -E3 = -9.720911463549 -Exc = -8.507562130520 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 4.470e-06, dEband = 7.003e-06 -rank = 0, Calculating/Estimating energy took 0.157 ms, Etot = -26.749647699, dEtot = 4.470e-06, dEband = 7.003e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0099323933817, which took 0.010 ms - -iter_count = 114, r_2norm = 2.408e-07, tol*||rhs|| = 3.910e-07 - -Anderson update took 1.724 ms, out of which F'*F took 2.667 ms; b-Ax took 14.846 ms, out of which Lap took 14.805 ms -rank = 0, Mixing (+ precond) took 17.791 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.3591929678070, which took 0.005 ms - -iter_count = 132, r_2norm = 8.438e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.859 ms, out of which F'*F took 3.039 ms; b-Ax took 17.035 ms, out of which Lap took 16.998 ms -Solving Poisson took 20.313 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.035 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.044 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.125 ms - -This SCF took 159.939 ms, scf error = 4.017e-05 -------------- -SCF iter 8 -------------- - - Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.652251, lowerbound = -0.477783, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.413 ms -rank = 0, Distribute orbital to block cyclic format took 0.335 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.196 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.550 ms -rank = 0, finding HY took 3.078 ms -rank = 0, distributing HY into block cyclic form took 0.355 ms -rank = 0, finding Y'*HY took 0.206 ms -Total time for projection: 4.206 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.158 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.281 ms -Total time for subspace rotation: 0.362 ms -rank = 0, Efermi = 0.066933463236 calculate fermi energy took 0.084 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.111 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.073 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.473 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.035 ms -rank = 0, D2D took 0.038 ms -rank = 0, Transfering density took 0.039 ms -rank = 0, Exc = -8.50756172905538 , local calculation time: 0.063 ms, Allreduce time: 0.064 ms, Total time: 0.127 ms -Etot = -26.749647612358 -Eband = -3.249816538851 -E1 = 23.222338430861 -E2 = -5.044093056397 -E3 = -9.720910919214 -Exc = -8.507561729055 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 2.172e-08, dEband = 2.892e-07 -rank = 0, Calculating/Estimating energy took 0.180 ms, Etot = -26.749647612, dEtot = 2.172e-08, dEband = 2.892e-07 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0014488993022, which took 0.010 ms - -iter_count = 120, r_2norm = 3.301e-08, tol*||rhs|| = 5.704e-08 - -Anderson update took 1.399 ms, out of which F'*F took 2.813 ms; b-Ax took 15.644 ms, out of which Lap took 15.608 ms -rank = 0, Mixing (+ precond) took 18.128 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.3591879821552, which took 0.005 ms - -iter_count = 126, r_2norm = 7.675e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.572 ms, out of which F'*F took 2.966 ms; b-Ax took 16.388 ms, out of which Lap took 16.352 ms -Solving Poisson took 18.736 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.038 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.018 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.044 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.132 ms - -This SCF took 156.975 ms, scf error = 2.126e-05 -------------- -SCF iter 9 -------------- - - Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.652249, lowerbound = -0.477783, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 126.275 ms -rank = 0, Distribute orbital to block cyclic format took 10.962 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.195 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.011 ms -rank = 0, Distribute data + matrix mult took 11.187 ms -rank = 0, finding HY took 3.066 ms -rank = 0, distributing HY into block cyclic form took 0.341 ms -rank = 0, finding Y'*HY took 0.211 ms -Total time for projection: 14.824 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.065 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.167 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.364 ms -Total time for subspace rotation: 0.446 ms -rank = 0, Efermi = 0.066933376338 calculate fermi energy took 0.078 ms -rank = 0, --- Calculate rho: sum over local bands took 0.041 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.069 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.097 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 142.026 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.045 ms -rank = 0, D2D took 0.048 ms -rank = 0, Transfering density took 0.048 ms -rank = 0, Exc = -8.50756265897415 , local calculation time: 0.050 ms, Allreduce time: 0.013 ms, Total time: 0.064 ms -Etot = -26.749649422304 -Eband = -3.249817902186 -E1 = 23.222339278760 -E2 = -5.044093838537 -E3 = -9.720909772484 -Exc = -8.507562658974 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 4.525e-07, dEband = 3.408e-07 -rank = 0, Calculating/Estimating energy took 0.115 ms, Etot = -26.749649422, dEtot = 4.525e-07, dEband = 3.408e-07 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0004196323605, which took 0.010 ms - -iter_count = 114, r_2norm = 1.279e-08, tol*||rhs|| = 1.652e-08 - -Anderson update took 1.386 ms, out of which F'*F took 2.556 ms; b-Ax took 16.297 ms, out of which Lap took 16.263 ms -rank = 0, Mixing (+ precond) took 18.800 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.3591943016760, which took 0.005 ms - -iter_count = 108, r_2norm = 8.620e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.458 ms, out of which F'*F took 2.481 ms; b-Ax took 14.419 ms, out of which Lap took 14.388 ms -Solving Poisson took 16.598 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.037 ms ----Transfer Veff_loc: D2D took 0.060 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.044 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms - -This SCF took 177.979 ms, scf error = 4.636e-06 -------------- -SCF iter 10 -------------- - - Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.652248, lowerbound = -0.477783, upperbound = 342.096137 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.053 ms -rank = 0, Distribute orbital to block cyclic format took 0.338 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.202 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.023 ms -rank = 0, Distribute data + matrix mult took 0.572 ms -rank = 0, finding HY took 3.050 ms -rank = 0, distributing HY into block cyclic form took 0.344 ms -rank = 0, finding Y'*HY took 0.226 ms -Total time for projection: 4.209 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.097 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.162 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.287 ms -Total time for subspace rotation: 0.368 ms -rank = 0, Efermi = 0.066933408147 calculate fermi energy took 0.220 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.094 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.123 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.294 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.035 ms -rank = 0, D2D took 0.038 ms -rank = 0, Transfering density took 0.039 ms -rank = 0, Exc = -8.50756272774038 , local calculation time: 0.049 ms, Allreduce time: 0.014 ms, Total time: 0.063 ms -Etot = -26.749649603218 -Eband = -3.249817867754 -E1 = 23.222339563103 -E2 = -5.044093533949 -E3 = -9.720909646148 -Exc = -8.507562727740 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 4.523e-08, dEband = 8.608e-09 -rank = 0, Calculating/Estimating energy took 0.118 ms, Etot = -26.749649603, dEtot = 4.523e-08, dEband = 8.608e-09 - -This SCF took 119.666 ms, scf error = 9.264e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992832782, int_rho = 15.99999992832782, int_b + int_rho = 0.000e+00, checking this took 0.008 ms -2-norm of RHS = 905.3591937709139, which took 0.005 ms - -iter_count = 96, r_2norm = 5.770e-06, tol*||rhs|| = 9.054e-06 - -Anderson update took 1.330 ms, out of which F'*F took 2.314 ms; b-Ax took 12.404 ms, out of which Lap took 12.378 ms -Solving Poisson took 14.415 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50756272774038 , local calculation time: 0.051 ms, Allreduce time: 0.010 ms, Total time: 0.061 ms -Etot = -26.749650202848 -Eband = -3.249817867754 -E1 = 23.222339048398 -E2 = -5.044093251661 -E3 = -9.720909843511 -Exc = -8.507562727740 -Esc = -52.979611747752 -Entropy = -0.000000003172 -dE = 1.499e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47778275056530, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47667147596298, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21948523019728, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21843819533746, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15565209237796, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15419429832132, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.01020553303893, occ[ 7] = 1.99999999962286 -lambda[ 8] = 0.02524852830211, occ[ 8] = 1.99999985703384 -lambda[ 9] = 0.27110648663686, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27431980496354, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43265537127990, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49223444836574, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.54674895310644, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55224770596623, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.492 ms, time for Allreduce/Reduce: 0.853 ms -Time for calculating local force components: 8.499 ms -Start Calculating nonlocal forces -force_nloc = - 0.07316604544055 -0.07918628055371 0.00243279859011 - -0.06043909536267 0.06536827386628 0.00154595923646 - 0.01071276068986 -0.01121162342879 0.01374756477075 - -0.01382809893615 0.01441014984742 0.02060032299890 -force_loc = - -0.05493636540911 0.05648793154456 -0.00635264258185 - 0.05187596780038 -0.05316207382476 -0.00407523574427 - -0.00327331076639 0.00016017852228 -0.01075920733677 - -0.00331186207648 0.00715899710404 -0.01598473063384 -Time for calculating nonlocal force components: 1.917 ms -forces_xc: - 0.00023378873181 0.00280989960045 -0.00029831447611 - -0.00019209195752 -0.00211055762620 -0.00019981902636 - 0.00015612234062 0.00068731500684 -0.00025993814909 - -0.00018942388048 -0.00142109681129 -0.00039164274383 -Time for calculating XC forces components: 30.840 ms - Cartesian force = - -0.00423487766884 -0.02081988879961 -0.00421943719388 - 0.00345098309877 0.00988063944067 -0.00273037426019 - -0.00345587006535 -0.00998838791687 0.00272714055886 - 0.00423976463542 0.02092763727580 0.00422267089521 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.872 ms, time for Allreduce/Reduce: 6.238 ms -NLCC XC contribution to stress (GPa): - 136.415023153244363 -0.027244143085803 -0.000146840005854 - -0.027244143085803 135.682113389693740 -0.000921852693478 - -0.000146840005854 -0.000921852693478 133.418630234182444 - -XC contribution to stress (GPa): - 261.913674718300740 -0.027244143085803 -0.000146840005854 - -0.027244143085803 261.180764954750146 -0.000921852693478 - -0.000146840005854 -0.000921852693478 258.917281799238822 -Time for calculating exchange-correlation stress components: 32.508 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.879 ms, time for Allreduce/Reduce: 13.308 ms - -Electrostatics contribution to stress (GPa): - 831.956448528430656 1.209160569459104 0.002971260994740 - 1.209160569459104 797.734037359856870 0.052163971795765 - 0.002971260994740 0.052163971795765 926.058514362994060 -Time for calculating local stress components: 58.839 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 165.383705380599821 0.015252982740929 -0.001002538707471 - 0.015252982740929 154.691004434777540 -0.014026477561384 - -0.001002538707471 -0.014026477561384 160.011088194399861 - -Kinetic contribution to stress (GPa): - -1270.840976441314524 -0.719224132211985 0.004358268503861 - -0.719224132211985 -1188.662301524146415 0.007763860298316 - 0.004358268503861 0.007763860298316 -1343.711115233789315 -Time for calculating nonlocal+kinetic stress components: 3.687 ms - -Electronic contribution to stress (GPa): - -11.587147813983210 0.477945276902245 0.006180150785276 - 0.477945276902245 24.943505225238074 0.044979501839219 - 0.006180150785276 0.044979501839219 1.275769122843442 -Time taken by MDSTEP 3: 1.866 s. -:MDSTEP: 4 -Start ground-state calculation. - -Computing nearest neighbor distance (2.678 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.007 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999282741, sum_int_rho = 15.9601482659606 -PosCharge = 15.999999928274, NegCharge = -15.960148265961, scal_fac = 1.002496948127 -After scaling, int_rho = 15.9999999282741, PosCharge + NegCharge - NetCharge = 1.776e-15 ---Calculate Vref took 0.554 ms ---Calculate rho_guess took 4.055 ms - - integral of b = -15.9999999282741, - int{b} + Nelectron + NetCharge = 7.173e-08, - Esc = -52.9795868220401, - MPI_Reduce took 0.022 ms - -Calculating b & b_ref took 10.353 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.868 ms - -Finding nonlocal influencing atoms in psi-domain took 0.870 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.011 ms - -Calculating nonlocal projectors in psi-domain took 0.111 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.286 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.287 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.001 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.005 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Using charge extrapolation for density guess -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827411, int_b + int_rho = 0.000e+00, checking this took 0.007 ms -2-norm of RHS = 905.2985060262873, which took 0.005 ms - -iter_count = 252, r_2norm = 4.949e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 3.441 ms, out of which F'*F took 5.713 ms; b-Ax took 32.628 ms, out of which Lap took 32.558 ms -Solving Poisson took 37.680 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.057 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.038 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.046 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.106 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.048 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.405 ms - Lanczos iter 38, eigmin = -0.456585036, eigmax = 338.714003407, err_eigmin = 1.535e-03, err_eigmax = 9.682e-03 -rank = 0, Lanczos took 14.607 ms, eigmin = -0.456585036204, eigmax = 342.101143440669 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.652248, lowerbound = -0.556585, upperbound = 342.101143 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.243 ms -rank = 0, Distribute orbital to block cyclic format took 0.335 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.197 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.575 ms -rank = 0, Distribute data + matrix mult took 1.116 ms -rank = 0, finding HY took 3.045 ms -rank = 0, distributing HY into block cyclic form took 0.351 ms -rank = 0, finding Y'*HY took 0.207 ms -Total time for projection: 4.736 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.104 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.057 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.170 ms -rank = 0, subspace rotation using ScaLAPACK took 0.075 ms -rank = 0, Distributing orbital back into band + domain format took 0.288 ms -Total time for subspace rotation: 0.369 ms -rank = 0, Efermi = 0.066449956264 calculate fermi energy took 0.078 ms -rank = 0, --- Calculate rho: sum over local bands took 0.040 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.055 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.220 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 134.624 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.052 ms -rank = 0, D2D took 0.055 ms -rank = 0, Transfering density took 0.056 ms -rank = 0, Exc = -8.50777337102305 , local calculation time: 0.059 ms, Allreduce time: 0.008 ms, Total time: 0.067 ms -Etot = -26.748904667110 -Eband = -3.249520708013 -E1 = 23.221816295906 -E2 = -5.045028885162 -E3 = -9.721131056072 -Exc = -8.507773371023 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 1.862e-04, dEband = 7.429e-05 -rank = 0, Calculating/Estimating energy took 0.119 ms, Etot = -26.748904667, dEtot = 1.862e-04, dEband = 7.429e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.5802330412009, which took 0.010 ms - -iter_count = 72, r_2norm = 1.612e-05, tol*||rhs|| = 2.284e-05 - -Anderson update took 0.905 ms, out of which F'*F took 1.814 ms; b-Ax took 9.361 ms, out of which Lap took 9.340 ms -rank = 0, Mixing (+ precond) took 10.916 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827411, int_b + int_rho = -3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.2990141463802, which took 0.005 ms - -iter_count = 138, r_2norm = 6.031e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 1.753 ms, out of which F'*F took 3.384 ms; b-Ax took 17.931 ms, out of which Lap took 17.885 ms -Solving Poisson took 20.536 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms - -This SCF took 166.624 ms, scf error = 1.771e-04 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.651633, lowerbound = -0.477646, upperbound = 342.101143 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.286 ms -rank = 0, Distribute orbital to block cyclic format took 0.345 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.211 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.007 ms -rank = 0, Distribute data + matrix mult took 0.573 ms -rank = 0, finding HY took 3.062 ms -rank = 0, distributing HY into block cyclic form took 0.358 ms -rank = 0, finding Y'*HY took 0.202 ms -Total time for projection: 4.213 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.157 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.294 ms -Total time for subspace rotation: 0.377 ms -rank = 0, Efermi = 0.066449798541 calculate fermi energy took 22.486 ms -rank = 0, --- Calculate rho: sum over local bands took 0.040 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.075 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.113 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 140.798 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50780088867134 , local calculation time: 0.050 ms, Allreduce time: 0.029 ms, Total time: 0.079 ms -Etot = -26.748941110731 -Eband = -3.249506637703 -E1 = 23.221845053365 -E2 = -5.044975157617 -E3 = -9.721133029875 -Exc = -8.507800888671 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 9.111e-06, dEband = 3.518e-06 -rank = 0, Calculating/Estimating energy took 0.164 ms, Etot = -26.748941111, dEtot = 9.111e-06, dEband = 3.518e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.4058561455005, which took 0.012 ms - -iter_count = 66, r_2norm = 1.462e-05, tol*||rhs|| = 1.598e-05 - -Anderson update took 0.843 ms, out of which F'*F took 1.585 ms; b-Ax took 8.654 ms, out of which Lap took 8.634 ms -rank = 0, Mixing (+ precond) took 10.389 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827411, int_b + int_rho = -3.076e-15, checking this took 0.007 ms -2-norm of RHS = 905.2989312172074, which took 0.004 ms - -iter_count = 132, r_2norm = 6.556e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 1.661 ms, out of which F'*F took 3.070 ms; b-Ax took 17.095 ms, out of which Lap took 17.057 ms -Solving Poisson took 19.583 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.049 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.108 ms - -This SCF took 171.354 ms, scf error = 9.791e-05 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.651595, lowerbound = -0.477645, upperbound = 342.101143 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.615 ms -rank = 0, Distribute orbital to block cyclic format took 0.340 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.195 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.552 ms -rank = 0, finding HY took 3.032 ms -rank = 0, distributing HY into block cyclic form took 0.358 ms -rank = 0, finding Y'*HY took 0.211 ms -Total time for projection: 4.170 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.157 ms -rank = 0, subspace rotation using ScaLAPACK took 0.078 ms -rank = 0, Distributing orbital back into band + domain format took 0.279 ms -Total time for subspace rotation: 0.363 ms -rank = 0, Efermi = 0.066452291057 calculate fermi energy took 1.068 ms -rank = 0, --- Calculate rho: sum over local bands took 0.039 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.119 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.080 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.642 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50778290208492 , local calculation time: 0.050 ms, Allreduce time: 0.016 ms, Total time: 0.066 ms -Etot = -26.748918072994 -Eband = -3.249471224141 -E1 = 23.221837760061 -E2 = -5.044943942091 -E3 = -9.721141176294 -Exc = -8.507782902085 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 5.759e-06, dEband = 8.853e-06 -rank = 0, Calculating/Estimating energy took 0.136 ms, Etot = -26.748918073, dEtot = 5.759e-06, dEband = 8.853e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.1363331280129, which took 0.010 ms - -iter_count = 78, r_2norm = 3.866e-06, tol*||rhs|| = 5.367e-06 - -Anderson update took 0.938 ms, out of which F'*F took 1.819 ms; b-Ax took 10.066 ms, out of which Lap took 10.042 ms -rank = 0, Mixing (+ precond) took 11.932 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827411, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.2991811208407, which took 0.005 ms - -iter_count = 138, r_2norm = 5.217e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 1.884 ms, out of which F'*F took 3.381 ms; b-Ax took 17.839 ms, out of which Lap took 17.801 ms -Solving Poisson took 20.439 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.049 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.107 ms - -This SCF took 152.601 ms, scf error = 6.976e-05 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.651577, lowerbound = -0.477644, upperbound = 342.101143 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 112.843 ms -rank = 0, Distribute orbital to block cyclic format took 0.336 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.212 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.566 ms -rank = 0, finding HY took 3.070 ms -rank = 0, distributing HY into block cyclic form took 0.366 ms -rank = 0, finding Y'*HY took 0.203 ms -Total time for projection: 4.223 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.096 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.162 ms -rank = 0, subspace rotation using ScaLAPACK took 0.075 ms -rank = 0, Distributing orbital back into band + domain format took 0.283 ms -Total time for subspace rotation: 0.363 ms -rank = 0, Efermi = 0.066454432589 calculate fermi energy took 1.119 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.102 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.088 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 118.968 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.038 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50776974908947 , local calculation time: 0.050 ms, Allreduce time: 0.098 ms, Total time: 0.148 ms -Etot = -26.748904037468 -Eband = -3.249440953387 -E1 = 23.221852703829 -E2 = -5.044895700376 -E3 = -9.721145086017 -Exc = -8.507769749089 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 3.509e-06, dEband = 7.568e-06 -rank = 0, Calculating/Estimating energy took 0.202 ms, Etot = -26.748904037, dEtot = 3.509e-06, dEband = 7.568e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0122343213496, which took 0.011 ms - -iter_count = 96, r_2norm = 3.837e-07, tol*||rhs|| = 4.816e-07 - -Anderson update took 1.327 ms, out of which F'*F took 2.328 ms; b-Ax took 12.437 ms, out of which Lap took 12.410 ms -rank = 0, Mixing (+ precond) took 14.631 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827411, int_b + int_rho = -3.076e-15, checking this took 0.006 ms -2-norm of RHS = 905.2994733006883, which took 0.087 ms - -iter_count = 120, r_2norm = 8.335e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 1.576 ms, out of which F'*F took 3.470 ms; b-Ax took 16.176 ms, out of which Lap took 16.143 ms -Solving Poisson took 18.474 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.021 ms ----Transfer Veff_loc: D2D took 0.043 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.016 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.134 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.134 ms - -This SCF took 152.787 ms, scf error = 2.365e-05 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.651567, lowerbound = -0.477643, upperbound = 342.101143 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.519 ms -rank = 0, Distribute orbital to block cyclic format took 0.339 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.209 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.566 ms -rank = 0, finding HY took 3.085 ms -rank = 0, distributing HY into block cyclic form took 0.357 ms -rank = 0, finding Y'*HY took 0.291 ms -Total time for projection: 4.316 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.159 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.282 ms -Total time for subspace rotation: 0.364 ms -rank = 0, Efermi = 0.066454645962 calculate fermi energy took 1.081 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.079 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.103 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.690 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.041 ms -rank = 0, D2D took 0.044 ms -rank = 0, Transfering density took 0.045 ms -rank = 0, Exc = -8.50776942275770 , local calculation time: 0.051 ms, Allreduce time: 0.027 ms, Total time: 0.077 ms -Etot = -26.748906025735 -Eband = -3.249434893715 -E1 = 23.221868597423 -E2 = -5.044872959522 -E3 = -9.721143559007 -Exc = -8.507769422758 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 4.971e-07, dEband = 1.515e-06 -rank = 0, Calculating/Estimating energy took 0.155 ms, Etot = -26.748906026, dEtot = 4.971e-07, dEband = 1.515e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0015541785482, which took 0.010 ms - -iter_count = 108, r_2norm = 4.699e-08, tol*||rhs|| = 6.118e-08 - -Anderson update took 1.909 ms, out of which F'*F took 2.409 ms; b-Ax took 14.392 ms, out of which Lap took 14.361 ms -rank = 0, Mixing (+ precond) took 18.207 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827411, int_b + int_rho = -3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.2996573214460, which took 0.005 ms - -iter_count = 102, r_2norm = 8.698e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 1.361 ms, out of which F'*F took 2.337 ms; b-Ax took 13.221 ms, out of which Lap took 13.192 ms -Solving Poisson took 15.294 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.043 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.135 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.135 ms - -This SCF took 153.815 ms, scf error = 6.438e-06 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.651561, lowerbound = -0.477643, upperbound = 342.101143 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.102 ms -rank = 0, Distribute orbital to block cyclic format took 0.352 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.189 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.558 ms -rank = 0, finding HY took 3.077 ms -rank = 0, distributing HY into block cyclic form took 0.349 ms -rank = 0, finding Y'*HY took 0.286 ms -Total time for projection: 4.292 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.095 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.059 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.165 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.296 ms -Total time for subspace rotation: 0.378 ms -rank = 0, Efermi = 0.066454194860 calculate fermi energy took 0.492 ms -rank = 0, --- Calculate rho: sum over local bands took 0.038 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.112 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.069 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.677 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50777343547669 , local calculation time: 0.057 ms, Allreduce time: 0.072 ms, Total time: 0.129 ms -Etot = -26.748911743624 -Eband = -3.249436010418 -E1 = 23.221875037169 -E2 = -5.044867854605 -E3 = -9.721141635710 -Exc = -8.507773435477 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 1.429e-06, dEband = 2.792e-07 -rank = 0, Calculating/Estimating energy took 0.179 ms, Etot = -26.748911744, dEtot = 1.429e-06, dEband = 2.792e-07 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0007611008668, which took 0.010 ms - -iter_count = 108, r_2norm = 2.148e-08, tol*||rhs|| = 2.996e-08 - -Anderson update took 1.519 ms, out of which F'*F took 2.507 ms; b-Ax took 13.944 ms, out of which Lap took 13.913 ms -rank = 0, Mixing (+ precond) took 16.732 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827410, int_b + int_rho = -6.153e-15, checking this took 0.005 ms -2-norm of RHS = 905.2996813046065, which took 0.005 ms - -iter_count = 96, r_2norm = 8.175e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 1.380 ms, out of which F'*F took 2.261 ms; b-Ax took 26.379 ms, out of which Lap took 26.353 ms -Solving Poisson took 28.376 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.037 ms ----Transfer Veff_loc: D2D took 0.061 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.014 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.043 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms - -This SCF took 165.398 ms, scf error = 2.182e-06 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.651556, lowerbound = -0.477643, upperbound = 342.101143 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.609 ms -rank = 0, Distribute orbital to block cyclic format took 0.345 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.183 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.546 ms -rank = 0, finding HY took 3.019 ms -rank = 0, distributing HY into block cyclic form took 0.362 ms -rank = 0, finding Y'*HY took 0.197 ms -Total time for projection: 4.141 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.090 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.058 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.159 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.289 ms -Total time for subspace rotation: 0.371 ms -rank = 0, Efermi = 0.066454482357 calculate fermi energy took 0.086 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.096 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.083 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.611 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.035 ms -rank = 0, D2D took 0.038 ms -rank = 0, Transfering density took 0.039 ms -rank = 0, Exc = -8.50777238577468 , local calculation time: 0.051 ms, Allreduce time: 0.035 ms, Total time: 0.086 ms -Etot = -26.748909288191 -Eband = -3.249426169617 -E1 = 23.221869212846 -E2 = -5.044863372276 -E3 = -9.721143507292 -Exc = -8.507772385775 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 6.139e-07, dEband = 2.460e-06 -rank = 0, Calculating/Estimating energy took 0.147 ms, Etot = -26.748909288, dEtot = 6.139e-07, dEband = 2.460e-06 - -This SCF took 119.998 ms, scf error = 8.747e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992827411, int_rho = 15.99999992827411, int_b + int_rho = -3.076e-15, checking this took 0.007 ms -2-norm of RHS = 905.2996838888142, which took 0.010 ms - -iter_count = 96, r_2norm = 7.539e-06, tol*||rhs|| = 9.053e-06 - -Anderson update took 1.329 ms, out of which F'*F took 2.207 ms; b-Ax took 12.465 ms, out of which Lap took 12.436 ms -Solving Poisson took 14.445 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50777238577468 , local calculation time: 0.051 ms, Allreduce time: 0.014 ms, Total time: 0.065 ms -Etot = -26.748916445665 -Eband = -3.249426169617 -E1 = 23.221863842629 -E2 = -5.044859866350 -E3 = -9.721145225961 -Exc = -8.507772385775 -Esc = -52.979586822040 -Entropy = -0.000000003174 -dE = 1.789e-06, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47764340587527, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47648100415893, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21922545656257, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21784472684369, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15646838398524, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15457003277991, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.00969778687018, occ[ 7] = 1.99999999962713 -lambda[ 8] = 0.02477166054402, occ[ 8] = 1.99999985691765 -lambda[ 9] = 0.27174878619005, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27596949296980, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43285210326419, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49144408826499, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.54245860982927, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55155375927980, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.487 ms, time for Allreduce/Reduce: 0.818 ms -Time for calculating local force components: 8.460 ms -Start Calculating nonlocal forces -force_nloc = - 0.08192723750954 -0.09045038056993 0.00355244668692 - -0.06257680592412 0.06972749126260 0.00235345081830 - 0.01139722738599 -0.01211709234047 0.02037198824496 - -0.01612887384093 0.01692818220540 0.03075159361454 -force_loc = - -0.05700999979320 0.05918679119418 -0.00937563866023 - 0.05238844552673 -0.05424962485745 -0.00613214271171 - -0.00231976122909 -0.00220418137673 -0.01591827674654 - -0.00772868795892 0.01321852921489 -0.02389459377155 -Time for calculating nonlocal force components: 1.991 ms -forces_xc: - 0.00033007973831 0.00333516921715 -0.00044296650469 - -0.00027839782225 -0.00228185514681 -0.00029953703997 - 0.00022561286773 0.00086634827920 -0.00038359892548 - -0.00026572377134 -0.00197263749819 -0.00058470734422 -Time for calculating XC forces components: 31.024 ms - Cartesian force = - -0.00601628877633 -0.02910072769677 -0.00626566289308 - 0.00501109133028 0.01253666653772 -0.00407773334847 - -0.00501821154780 -0.01264280175480 0.00407060815787 - 0.00602340899386 0.02920686291384 0.00627278808369 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.892 ms, time for Allreduce/Reduce: 6.263 ms -NLCC XC contribution to stress (GPa): - 136.383426016382941 -0.039924419899296 -0.000283743251279 - -0.039924419899296 135.727142075569731 -0.002044960322009 - -0.000283743251279 -0.002044960322009 133.422038592897792 - -XC contribution to stress (GPa): - 261.884738303575773 -0.039924419899296 -0.000283743251279 - -0.039924419899296 261.228454362762534 -0.002044960322009 - -0.000283743251279 -0.002044960322009 258.923350880090595 -Time for calculating exchange-correlation stress components: 32.516 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.872 ms, time for Allreduce/Reduce: 53.448 ms - -Electrostatics contribution to stress (GPa): - 833.996137185622956 1.769193659968687 0.007413589571664 - 1.769193659968687 795.699577337464007 0.111977628384000 - 0.007413589571664 0.111977628384000 926.075516907515180 -Time for calculating local stress components: 98.983 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 165.497449077039590 0.026244612331617 -0.002055914017670 - 0.026244612331617 154.667445516533604 -0.024206511335386 - -0.002055914017670 -0.024206511335386 159.897768744573597 - -Kinetic contribution to stress (GPa): - -1272.471777376353884 -1.066605820861514 0.007661772114215 - -1.066605820861514 -1187.612205920686392 0.012734005781042 - 0.007661772114215 0.012734005781042 -1343.600140926204631 -Time for calculating nonlocal+kinetic stress components: 3.632 ms - -Electronic contribution to stress (GPa): - -11.093452810115487 0.688908031539495 0.012735704416930 - 0.688908031539495 23.983271296073649 0.098460162507647 - 0.012735704416930 0.098460162507647 1.296495605974598 -Time taken by MDSTEP 4: 1.329 s. -:MDSTEP: 5 -Start ground-state calculation. - -Computing nearest neighbor distance (2.660 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.007 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999277776, sum_int_rho = 15.9601539137680 -PosCharge = 15.999999927778, NegCharge = -15.960153913768, scal_fac = 1.002496593343 -After scaling, int_rho = 15.9999999277776, PosCharge + NegCharge - NetCharge = 1.776e-15 ---Calculate Vref took 0.592 ms ---Calculate rho_guess took 4.107 ms - - integral of b = -15.9999999277776, - int{b} + Nelectron + NetCharge = 7.222e-08, - Esc = -52.9795622010561, - MPI_Reduce took 1.664 ms - -Calculating b & b_ref took 12.203 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.849 ms - -Finding nonlocal influencing atoms in psi-domain took 0.851 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.012 ms - -Calculating nonlocal projectors in psi-domain took 0.112 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.278 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.279 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.000 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.005 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Using charge extrapolation for density guess -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = 0.000e+00, checking this took 0.007 ms -2-norm of RHS = 905.2450193835530, which took 0.005 ms - -iter_count = 252, r_2norm = 5.068e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 3.340 ms, out of which F'*F took 6.050 ms; b-Ax took 32.637 ms, out of which Lap took 32.563 ms -Solving Poisson took 37.364 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.057 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.038 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.049 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.111 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.047 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 1.663 ms - Lanczos iter 38, eigmin = -0.456628169, eigmax = 338.713710914, err_eigmin = 1.529e-03, err_eigmax = 9.680e-03 -rank = 0, Lanczos took 15.980 ms, eigmin = -0.456628169326, eigmax = 342.100848022830 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.651554, lowerbound = -0.556628, upperbound = 342.100848 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.189 ms -rank = 0, Distribute orbital to block cyclic format took 0.332 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.221 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.580 ms -rank = 0, Distribute data + matrix mult took 1.143 ms -rank = 0, finding HY took 3.022 ms -rank = 0, distributing HY into block cyclic form took 0.360 ms -rank = 0, finding Y'*HY took 0.210 ms -Total time for projection: 4.751 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.098 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.162 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.280 ms -Total time for subspace rotation: 0.362 ms -rank = 0, Efermi = 0.065998784811 calculate fermi energy took 0.227 ms -rank = 0, --- Calculate rho: sum over local bands took 0.041 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.069 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.105 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 135.988 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50792851739481 , local calculation time: 0.050 ms, Allreduce time: 0.067 ms, Total time: 0.117 ms -Etot = -26.747924118733 -Eband = -3.248808747574 -E1 = 23.221422331216 -E2 = -5.045536640504 -E3 = -9.721416378768 -Exc = -8.507928517395 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 2.460e-04, dEband = 1.544e-04 -rank = 0, Calculating/Estimating energy took 0.176 ms, Etot = -26.747924119, dEtot = 2.460e-04, dEband = 1.544e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 1.1944247698864, which took 0.011 ms - -iter_count = 60, r_2norm = 4.248e-05, tol*||rhs|| = 4.702e-05 - -Anderson update took 0.801 ms, out of which F'*F took 1.426 ms; b-Ax took 7.783 ms, out of which Lap took 7.766 ms -rank = 0, Mixing (+ precond) took 9.263 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.2455239405455, which took 0.005 ms - -iter_count = 138, r_2norm = 5.945e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 3.023 ms, out of which F'*F took 3.305 ms; b-Ax took 18.056 ms, out of which Lap took 18.016 ms -Solving Poisson took 21.931 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.036 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.028 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.049 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.118 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.118 ms - -This SCF took 167.788 ms, scf error = 2.209e-04 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.650829, lowerbound = -0.477533, upperbound = 342.100848 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.674 ms -rank = 0, Distribute orbital to block cyclic format took 0.350 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.221 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.588 ms -rank = 0, finding HY took 3.086 ms -rank = 0, distributing HY into block cyclic form took 0.355 ms -rank = 0, finding Y'*HY took 0.206 ms -Total time for projection: 4.253 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.160 ms -rank = 0, subspace rotation using ScaLAPACK took 0.074 ms -rank = 0, Distributing orbital back into band + domain format took 0.285 ms -Total time for subspace rotation: 0.365 ms -rank = 0, Efermi = 0.065993291896 calculate fermi energy took 1.582 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.101 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.088 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 120.310 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50798911039195 , local calculation time: 0.050 ms, Allreduce time: 0.019 ms, Total time: 0.069 ms -Etot = -26.748006491940 -Eband = -3.248881113611 -E1 = 23.221471127176 -E2 = -5.045557218866 -E3 = -9.721397590272 -Exc = -8.507989110392 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 2.059e-05, dEband = 1.809e-05 -rank = 0, Calculating/Estimating energy took 0.146 ms, Etot = -26.748006492, dEtot = 2.059e-05, dEband = 1.809e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.7748273087859, which took 0.006 ms - -iter_count = 54, r_2norm = 2.709e-05, tol*||rhs|| = 3.050e-05 - -Anderson update took 0.774 ms, out of which F'*F took 1.308 ms; b-Ax took 7.019 ms, out of which Lap took 7.002 ms -rank = 0, Mixing (+ precond) took 8.519 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.2450607757247, which took 0.005 ms - -iter_count = 126, r_2norm = 7.090e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 1.713 ms, out of which F'*F took 2.908 ms; b-Ax took 16.342 ms, out of which Lap took 16.308 ms -Solving Poisson took 18.949 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.018 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.046 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.106 ms - -This SCF took 148.367 ms, scf error = 1.295e-04 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.650792, lowerbound = -0.477535, upperbound = 342.100848 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.416 ms -rank = 0, Distribute orbital to block cyclic format took 0.332 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.205 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.556 ms -rank = 0, finding HY took 3.048 ms -rank = 0, distributing HY into block cyclic form took 0.373 ms -rank = 0, finding Y'*HY took 0.200 ms -Total time for projection: 4.194 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.159 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.281 ms -Total time for subspace rotation: 0.364 ms -rank = 0, Efermi = 0.065993385413 calculate fermi energy took 1.166 ms -rank = 0, --- Calculate rho: sum over local bands took 0.039 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.061 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.124 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.552 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50798783970160 , local calculation time: 0.050 ms, Allreduce time: 0.032 ms, Total time: 0.082 ms -Etot = -26.748003679608 -Eband = -3.248888179628 -E1 = 23.221455155927 -E2 = -5.045581343658 -E3 = -9.721398044387 -Exc = -8.507987839702 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 7.031e-07, dEband = 1.767e-06 -rank = 0, Calculating/Estimating energy took 0.154 ms, Etot = -26.748003680, dEtot = 7.031e-07, dEband = 1.767e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.1083011569375, which took 0.010 ms - -iter_count = 84, r_2norm = 3.227e-06, tol*||rhs|| = 4.264e-06 - -Anderson update took 1.634 ms, out of which F'*F took 1.952 ms; b-Ax took 10.860 ms, out of which Lap took 10.835 ms -rank = 0, Mixing (+ precond) took 13.478 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = -3.076e-15, checking this took 0.005 ms -2-norm of RHS = 905.2443129901576, which took 0.005 ms - -iter_count = 138, r_2norm = 4.853e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 1.622 ms, out of which F'*F took 3.351 ms; b-Ax took 17.955 ms, out of which Lap took 17.916 ms -Solving Poisson took 20.438 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.051 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.110 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.110 ms - -This SCF took 154.073 ms, scf error = 8.576e-05 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.650775, lowerbound = -0.477535, upperbound = 342.100848 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.641 ms -rank = 0, Distribute orbital to block cyclic format took 0.355 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.193 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.575 ms -rank = 0, finding HY took 3.063 ms -rank = 0, distributing HY into block cyclic form took 0.358 ms -rank = 0, finding Y'*HY took 0.200 ms -Total time for projection: 4.212 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.065 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.170 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.379 ms -Total time for subspace rotation: 0.461 ms -rank = 0, Efermi = 0.065993474745 calculate fermi energy took 1.021 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.106 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.084 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.760 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50798901012215 , local calculation time: 0.050 ms, Allreduce time: 0.024 ms, Total time: 0.074 ms -Etot = -26.748003844124 -Eband = -3.248908825490 -E1 = 23.221436624622 -E2 = -5.045622783021 -E3 = -9.721396788097 -Exc = -8.507989010122 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 4.113e-08, dEband = 5.161e-06 -rank = 0, Calculating/Estimating energy took 0.159 ms, Etot = -26.748003844, dEtot = 4.113e-08, dEband = 5.161e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0031936549686, which took 0.008 ms - -iter_count = 114, r_2norm = 1.198e-07, tol*||rhs|| = 1.257e-07 - -Anderson update took 1.351 ms, out of which F'*F took 2.753 ms; b-Ax took 14.824 ms, out of which Lap took 14.790 ms -rank = 0, Mixing (+ precond) took 17.304 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = -3.076e-15, checking this took 0.006 ms -2-norm of RHS = 905.2441612369190, which took 0.005 ms - -iter_count = 114, r_2norm = 8.191e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 3.068 ms, out of which F'*F took 2.683 ms; b-Ax took 14.726 ms, out of which Lap took 14.687 ms -Solving Poisson took 19.050 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.015 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.017 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.048 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.129 ms - -This SCF took 156.746 ms, scf error = 1.308e-05 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.650767, lowerbound = -0.477534, upperbound = 342.100848 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 113.803 ms -rank = 0, Distribute orbital to block cyclic format took 0.352 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.210 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.579 ms -rank = 0, finding HY took 3.074 ms -rank = 0, distributing HY into block cyclic form took 0.377 ms -rank = 0, finding Y'*HY took 0.209 ms -Total time for projection: 4.256 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.102 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.055 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.167 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.282 ms -Total time for subspace rotation: 0.364 ms -rank = 0, Efermi = 0.065993388938 calculate fermi energy took 0.688 ms -rank = 0, --- Calculate rho: sum over local bands took 0.036 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.070 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.119 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.530 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.037 ms -rank = 0, Transfering density took 0.038 ms -rank = 0, Exc = -8.50798954968590 , local calculation time: 0.050 ms, Allreduce time: 0.015 ms, Total time: 0.065 ms -Etot = -26.748004948515 -Eband = -3.248918028373 -E1 = 23.221436722407 -E2 = -5.045632559793 -E3 = -9.721395551595 -Exc = -8.507989549686 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 2.761e-07, dEband = 2.301e-06 -rank = 0, Calculating/Estimating energy took 0.180 ms, Etot = -26.748004949, dEtot = 2.761e-07, dEband = 2.301e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0003889885190, which took 0.010 ms - -iter_count = 120, r_2norm = 8.165e-09, tol*||rhs|| = 1.531e-08 - -Anderson update took 1.575 ms, out of which F'*F took 2.817 ms; b-Ax took 15.518 ms, out of which Lap took 15.482 ms -rank = 0, Mixing (+ precond) took 18.174 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = 0.000e+00, checking this took 0.006 ms -2-norm of RHS = 905.2440855725854, which took 0.009 ms - -iter_count = 114, r_2norm = 4.906e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 1.454 ms, out of which F'*F took 2.632 ms; b-Ax took 14.865 ms, out of which Lap took 14.834 ms -Solving Poisson took 16.902 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.047 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.015 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.043 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.136 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.136 ms - -This SCF took 155.249 ms, scf error = 3.813e-06 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.650761, lowerbound = -0.477534, upperbound = 342.100848 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.139 ms -rank = 0, Distribute orbital to block cyclic format took 0.337 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.214 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.007 ms -rank = 0, Distribute data + matrix mult took 0.567 ms -rank = 0, finding HY took 3.081 ms -rank = 0, distributing HY into block cyclic form took 0.349 ms -rank = 0, finding Y'*HY took 0.201 ms -Total time for projection: 4.217 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.056 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.159 ms -rank = 0, subspace rotation using ScaLAPACK took 0.077 ms -rank = 0, Distributing orbital back into band + domain format took 0.291 ms -Total time for subspace rotation: 0.373 ms -rank = 0, Efermi = 0.065993139931 calculate fermi energy took 0.789 ms -rank = 0, --- Calculate rho: sum over local bands took 0.043 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.093 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.079 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.920 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.033 ms -rank = 0, D2D took 0.036 ms -rank = 0, Transfering density took 0.037 ms -rank = 0, Exc = -8.50799064294312 , local calculation time: 0.051 ms, Allreduce time: 0.043 ms, Total time: 0.093 ms -Etot = -26.748008372505 -Eband = -3.248934960771 -E1 = 23.221445922638 -E2 = -5.045641108887 -E3 = -9.721392403936 -Exc = -8.507990642943 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 8.560e-07, dEband = 4.233e-06 -rank = 0, Calculating/Estimating energy took 0.178 ms, Etot = -26.748008373, dEtot = 8.560e-07, dEband = 4.233e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0003153902229, which took 0.010 ms - -iter_count = 114, r_2norm = 9.024e-09, tol*||rhs|| = 1.242e-08 - -Anderson update took 1.524 ms, out of which F'*F took 2.726 ms; b-Ax took 14.817 ms, out of which Lap took 14.785 ms -rank = 0, Mixing (+ precond) took 17.376 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 905.2440765236828, which took 0.011 ms - -iter_count = 102, r_2norm = 5.591e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 1.295 ms, out of which F'*F took 2.370 ms; b-Ax took 13.132 ms, out of which Lap took 13.104 ms -Solving Poisson took 15.088 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.061 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.014 ms ----Transfer Veff_loc: mpi_bcast (count = 5472) to all bandcomms took 0.042 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.124 ms - -This SCF took 153.012 ms, scf error = 1.675e-06 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.650759, lowerbound = -0.477533, upperbound = 342.100848 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (5 columns, degree = 38): 114.328 ms -rank = 0, Distribute orbital to block cyclic format took 0.354 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.206 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.579 ms -rank = 0, finding HY took 3.065 ms -rank = 0, distributing HY into block cyclic form took 0.363 ms -rank = 0, finding Y'*HY took 0.195 ms -Total time for projection: 4.220 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.103 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.054 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.167 ms -rank = 0, subspace rotation using ScaLAPACK took 0.076 ms -rank = 0, Distributing orbital back into band + domain format took 0.284 ms -Total time for subspace rotation: 0.366 ms -rank = 0, Efermi = 0.065993098787 calculate fermi energy took 0.076 ms -rank = 0, --- Calculate rho: sum over local bands took 0.037 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.146 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.057 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.002 ms -rank = 0, Calculating density took 119.426 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.034 ms -rank = 0, D2D took 0.038 ms -rank = 0, Transfering density took 0.039 ms -rank = 0, Exc = -8.50799123342385 , local calculation time: 0.063 ms, Allreduce time: 0.081 ms, Total time: 0.144 ms -Etot = -26.748009968247 -Eband = -3.248942291076 -E1 = 23.221449975027 -E2 = -5.045644727009 -E3 = -9.721391058467 -Exc = -8.507991233424 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 3.989e-07, dEband = 1.833e-06 -rank = 0, Calculating/Estimating energy took 0.202 ms, Etot = -26.748009968, dEtot = 3.989e-07, dEband = 1.833e-06 - -This SCF took 119.877 ms, scf error = 8.231e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999992777757, int_rho = 15.99999992777757, int_b + int_rho = 0.000e+00, checking this took 0.008 ms -2-norm of RHS = 905.2440716743155, which took 0.005 ms - -iter_count = 90, r_2norm = 7.688e-06, tol*||rhs|| = 9.052e-06 - -Anderson update took 1.361 ms, out of which F'*F took 2.174 ms; b-Ax took 11.661 ms, out of which Lap took 11.635 ms -Solving Poisson took 13.513 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50799123342385 , local calculation time: 0.051 ms, Allreduce time: 0.006 ms, Total time: 0.057 ms -Etot = -26.748007851070 -Eband = -3.248942291076 -E1 = 23.221451279842 -E2 = -5.045645897418 -E3 = -9.721390700421 -Exc = -8.507991233424 -Esc = -52.979562201056 -Entropy = -0.000000003195 -dE = 5.293e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47753224252870, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47631236988621, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21900647391639, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21733141124701, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15704688111308, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15489081389824, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.00921017874680, occ[ 7] = 1.99999999963097 -lambda[ 8] = 0.02432797447368, occ[ 8] = 1.99999985591465 -lambda[ 9] = 0.27226646239615, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27749289317851, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43304623188691, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49066884051711, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.53817783957444, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55075774048027, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.494 ms, time for Allreduce/Reduce: 0.836 ms -Time for calculating local force components: 8.440 ms -Start Calculating nonlocal forces -force_nloc = - 0.09038230671813 -0.10103971007404 0.00464239747124 - -0.06453349108948 0.07368548967627 0.00314332606501 - 0.01202515144611 -0.01294226157603 0.02684705060497 - -0.01834142210003 0.01932417135865 0.04064542699414 -force_loc = - -0.05899558937959 0.06169466532176 -0.01230828524732 - 0.05286028895463 -0.05523751001800 -0.00813974515321 - -0.00145171532376 -0.00434689056835 -0.02095013346105 - -0.01201399095359 0.01891660558750 -0.03162345949947 -Time for calculating nonlocal force components: 1.955 ms -forces_xc: - 0.00041171844814 0.00383290660376 -0.00058457864448 - -0.00035599653461 -0.00243746863074 -0.00039708878384 - 0.00028765737647 0.00102898502221 -0.00050419079849 - -0.00032939295352 -0.00249565379140 -0.00077050436465 -Time for calculating XC forces components: 30.838 ms - Cartesian force = - -0.00754663004476 -0.03700404419529 -0.00825052021628 - 0.00641875990964 0.01495305487017 -0.00539356166775 - -0.00642807972473 -0.01505743672957 0.00539267254972 - 0.00755594985985 0.03710842605469 0.00825140933431 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.858 ms, time for Allreduce/Reduce: 6.301 ms -NLCC XC contribution to stress (GPa): - 136.355310401244509 -0.051588390862278 -0.000441889120399 - -0.051588390862278 135.769138731443519 -0.003551595740179 - -0.000441889120399 -0.003551595740179 133.425828014540571 - -XC contribution to stress (GPa): - 261.859376746791668 -0.051588390862278 -0.000441889120399 - -0.051588390862278 261.273205076990678 -0.003551595740179 - -0.000441889120399 -0.003551595740179 258.929894360087701 -Time for calculating exchange-correlation stress components: 32.562 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.847 ms, time for Allreduce/Reduce: 15.424 ms - -Electrostatics contribution to stress (GPa): - 835.865268596293959 2.283320832915113 0.012924221994413 - 2.283320832915113 793.824973015395813 0.191790360059210 - 0.012924221994413 0.191790360059210 926.083586537694487 -Time for calculating local stress components: 61.121 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 165.590028731298361 0.038402754405793 -0.003540463424266 - 0.038402754405793 154.635659501016647 -0.036529095336017 - -0.003540463424266 -0.036529095336017 159.775350950498392 - -Kinetic contribution to stress (GPa): - -1273.987362481811260 -1.393539058796358 0.011593657662423 - -1.393539058796358 -1186.710765057823210 0.018561069135174 - 0.011593657662423 0.018561069135174 -1343.460597703485746 - - kpt_topo #1, kptcomm topology dims = {2, 2, 6}, nodes/proc = {12.00,12.00,12.17} - - kpt_topo #2, kptcomm topology dims = {2, 2, 6}, nodes/proc = {12.00,12.00,12.17} - - kpt_topo #3, kptcomm topology dims = {2, 2, 6}, nodes/proc = {12.00,12.00,12.17} -Time for calculating nonlocal+kinetic stress components: 3.673 ms - -Electronic contribution to stress (GPa): - -10.672688407427074 0.876596137662270 0.020535527112171 - 0.876596137662270 23.023072535579900 0.170270738118188 - 0.020535527112171 0.170270738118188 1.328234144794799 -Time taken by MDSTEP 5: 1.263 s. -The program took 9.426 s. diff --git a/tests/BN_primitive_quick_md/high_accuracy/output.sparc b/tests/BN_primitive_quick_md/high_accuracy/output.sparc deleted file mode 100644 index 1cfcf81c..00000000 --- a/tests/BN_primitive_quick_md/high_accuracy/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:50:31 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:50:31 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/CuSi7/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 -Job ID: 7040477.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=24,pmem=7gb,walltime=01:00:00,neednodes=1:ppn=24 -Rsrc Used: cput=00:00:36,vmem=0kb,walltime=00:00:05,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-r.pace.gatech.edu -End PBS Epilogue Wed Oct 27 17:50:36 EDT 2021 ---------------------------------------- diff --git a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.inpt b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.inpt deleted file mode 100644 index 9a172cf9..00000000 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.inpt +++ /dev/null @@ -1,25 +0,0 @@ -# nprocs: 8 - - -LATVEC_SCALE: 1.89 1.89 1.89 -LATVEC: -1.2562141140600245 -2.1758266707370870 0.0000000000000000 -1.2562141140600245 2.1758266707370870 0.0000000000000000 -0.0000000000000000 0.0000000000000000 7.7072649999999996 - -MESH_SPACING: 0.3 -FD_ORDER: 12 -BC: P P P -EXCHANGE_CORRELATION: LDA_PW -TOL_SCF: 1e-6 -KPOINT_GRID: 2 2 2 - -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 - -MD_FLAG: 1 # 1= MD, 0= no MD (default) -ION_TEMP: 800 -MD_METHOD: NVE -MD_TIMESTEP: 0.6 -MD_NSTEP: 5 diff --git a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.ion b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.ion deleted file mode 100644 index 7ec28d99..00000000 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.ion +++ /dev/null @@ -1,30 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# ATOMIC_MASS: #(optional, for MD only) -# COORD: -# -# ... -# RELAX: #(optional) -# -# ... - -# this is a comment - -ATOM_TYPE: B # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.6666666666666666 0.3333333333333333 0.7500000000000000 - 0.3333333333333334 0.6666666666666667 0.2500000000000000 - -ATOM_TYPE: N # atom type -N_TYPE_ATOM: 2 # number of atoms of this type -PSEUDO_POT: ../../../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 # pseudopotential -COORD_FRAC: # coordinates follows - 0.6666666666666666 0.3333333333333333 0.2500000000000000 - 0.3333333333333334 0.6666666666666667 0.7500000000000000 - 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 deleted file mode 100644 index 3d921953..00000000 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd +++ /dev/null @@ -1,95 +0,0 @@ -:MDSTEP: 1 -:R: - 2.3742446756E+00 -1.3707708026E+00 1.0925048137E+01 - 2.3742446756E+00 1.3707708026E+00 3.6416827125E+00 - 2.3742446756E+00 -1.3707708026E+00 3.6416827125E+00 - 2.3742446756E+00 1.3707708026E+00 1.0925048137E+01 -:V: - -2.3425481446E-04 -2.3466796925E-04 -4.8302344749E-04 - 3.1361657150E-04 1.0986543277E-04 6.9595210254E-04 - -5.3727006250E-07 -2.2060085748E-04 -1.1761168264E-04 - -6.0731184544E-05 3.1695026841E-04 -4.6772400105E-05 -:F: - 4.2906938586E-09 -4.1962961295E-03 4.9466941815E-06 - -1.8375618013E-09 4.1962956447E-03 -4.9935314222E-06 - 2.8859087253E-08 -4.3070419886E-03 2.6484466333E-04 - -3.1312219310E-08 4.3070424734E-03 -2.6479782609E-04 -:TEL: 8.0000000000E+02 -:TIO: 8.0000000000E+02 -:TE: -6.6845053187E+00 -:MDSTEP: 2 -:R: - 2.3684340262E+00 -1.3766571913E+00 1.0913066903E+01 - 2.3820238794E+00 1.3735614863E+00 3.6589456040E+00 - 2.3742313490E+00 -1.3762946624E+00 3.6387685665E+00 - 2.3727382489E+00 1.3786845926E+00 1.0923884766E+01 -:V: - -2.3298852740E-04 -2.3678690021E-04 -4.8203170392E-04 - 3.1133421047E-04 1.1321808596E-04 6.9418453510E-04 - 1.2255906281E-06 -2.2329394624E-04 -1.1598676670E-04 - -6.1709621044E-05 3.1869090529E-04 -4.7798368502E-05 -:F: - 2.0125722131E-03 8.2856789526E-04 1.5712834368E-03 - -3.6274743835E-03 1.1322521196E-03 -2.8042942222E-03 - 3.6291851104E-03 -1.2372391899E-03 3.0803814702E-03 - -2.0142829401E-03 -7.2358082498E-04 -1.8473706848E-03 -:TEL: 7.9936857559E+02 -:TIO: 7.9936857559E+02 -:TE: -6.6845646194E+00 -:MDSTEP: 3 -:R: - 2.3626861967E+00 -1.3825177173E+00 1.0901134714E+01 - 2.3896898562E+00 1.3763875120E+00 3.6761209629E+00 - 2.3743054767E+00 -1.3818483366E+00 3.6359286498E+00 - 2.3711832830E+00 1.3865809462E+00 1.0922676877E+01 -:V: - -2.2916911518E-04 -2.3267465415E-04 -4.7907975065E-04 - 3.0448997543E-04 1.1271374342E-04 6.8891048850E-04 - 6.5118426872E-06 -2.2300420567E-04 -1.1164083161E-04 - -6.4660664984E-05 3.1561580964E-04 -5.0351613066E-05 -:F: - 4.0578201922E-03 5.7072406937E-03 3.1204108967E-03 - -7.2504277548E-03 -1.9338301982E-03 -5.5780249724E-03 - 7.2536599843E-03 1.8337301944E-03 5.8666263197E-03 - -4.0610524217E-03 -5.6071406898E-03 -3.4090122441E-03 -:TEL: 7.8465732499E+02 -:TIO: 7.8465732499E+02 -:TE: -6.6846149800E+00 -:MDSTEP: 4 -:R: - 2.3570650271E+00 -1.3882000990E+00 1.0889299925E+01 - 2.3971295199E+00 1.3791531755E+00 3.6931222108E+00 - 2.3745543993E+00 -1.3873578226E+00 3.6332301041E+00 - 2.3695304560E+00 1.3943421818E+00 1.0921386840E+01 -:V: - -2.2279408930E-04 -2.2257445497E-04 -4.7420018088E-04 - 2.9315644620E-04 1.0839654387E-04 6.8018016255E-04 - 1.5265347886E-05 -2.1976584962E-04 -1.0461347498E-04 - -6.9586131979E-05 3.0791289203E-04 -5.4406128765E-05 -:F: - 6.0743431855E-03 1.0345536212E-02 4.6349455702E-03 - -1.0762545376E-02 -4.9277217436E-03 -8.2975404745E-03 - 1.0767244060E-02 4.8330966623E-03 8.6006432605E-03 - -6.0790418698E-03 -1.0250911130E-02 -4.9380483563E-03 -:TEL: 7.5685100917E+02 -:TIO: 7.5685100917E+02 -:TE: -6.6846490230E+00 -:MDSTEP: 5 -:R: - 2.3516334604E+00 -1.3935595577E+00 1.0877609810E+01 - 2.4042332443E+00 1.3817650263E+00 3.7098644614E+00 - 2.3750627852E+00 -1.3927508431E+00 3.6307388122E+00 - 2.3677311395E+00 1.4018563964E+00 1.0919977808E+01 -:V: - -2.1394247529E-04 -2.0683929870E-04 -4.6744544964E-04 - 2.7754182961E-04 1.0039983445E-04 6.6807601880E-04 - 2.7325626782E-05 -2.1368166539E-04 -9.4966688060E-05 - -7.6425272488E-05 2.9585451195E-04 -5.9923089817E-05 -:F: - 7.9939917586E-03 1.4663173899E-02 6.1007034822E-03 - -1.4054584680E-02 -7.7818684333E-03 -1.0940210767E-02 - 1.4061338755E-02 7.6924571239E-03 1.1259266285E-02 - -8.0007458336E-03 -1.4573762589E-02 -6.4197590005E-03 -:TEL: 7.1781087079E+02 -:TIO: 7.1781087079E+02 -:TE: -6.6846655343E+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 deleted file mode 100644 index 15e333ff..00000000 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout +++ /dev/null @@ -1,260 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:11:17 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 1.890000 1.890000 1.890000 -LATVEC: -1.256214114060024 -2.175826670737087 0.000000000000000 -1.256214114060024 2.175826670737087 0.000000000000000 -0.000000000000000 0.000000000000000 7.707265000000000 -FD_GRID: 16 16 49 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 2 2 2 -KPOINT_SHIFT: 5.000000e-01 5.000000e-01 5.000000e-01 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.002533448 -CHEB_DEGREE: 26 -NSTATES: 15 -EXCHANGE_CORRELATION: LDA_PW -CALC_STRESS: 1 -MAXIT_SCF: 100 -MD_FLAG: 1 -MD_METHOD: NVE -MD_TIMESTEP: 0.60 -MD_NSTEP: 5 -ION_ELEC_EQT: 1 -ION_TEMP: 800.000000 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 8.82E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -OUTPUT_FILE: BN_primitive_quick_md.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -2.374244675573446 -4.112312407693095 0.000000000000000 -2.374244675573446 4.112312407693095 0.000000000000000 -0.000000000000000 0.000000000000000 14.566730849999999 -Volume : 2.8444851075E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing in x-direction : 0.296781 (Bohr) -Mesh spacing in y-direction : 0.296781 (Bohr) -Mesh spacing in z direction : 0.297280 (Bohr) -Number of symmetry adapted k-points: 4 -Output printed to : BN_primitive_quick_md.out -Total number of atom types : 2 -Total number of atoms : 4 -Total number of electrons : 16 -Atom type 1 (valence electrons) : B 3 -Pseudopotential : ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 -lloc : 4 -Atomic mass : 10.813499999999999 -Pseudocharge radii of atom type 1 : 7.72 7.73 7.73 -Number of atoms of type 1 : 2 -Atom type 2 (valence electrons) : N 5 -Pseudopotential : ../../../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Atomic mass : 14.006855000000000 -Pseudocharge radii of atom type 2 : 8.01 8.03 8.03 -Number of atoms of type 2 : 2 -Estimated total memory usage : 81.35 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7147305524E+00 1.823E-01 57.786 -2 -6.6970680566E+00 1.040E-01 57.787 -3 -6.6896299266E+00 5.196E-02 13.677 -4 -6.6874136169E+00 8.365E-03 13.428 -5 -6.6873770590E+00 6.473E-03 13.175 -6 -6.6873530682E+00 1.393E-03 13.210 -7 -6.6873548881E+00 7.049E-04 13.401 -8 -6.6873554318E+00 1.106E-04 14.409 -9 -6.6873554531E+00 2.919E-05 13.214 -10 -6.6873554345E+00 1.092E-05 12.806 -11 -6.6873554525E+00 3.818E-06 13.012 -12 -6.6873554393E+00 1.241E-06 12.752 -13 -6.6873554481E+00 7.492E-07 12.963 -Total number of SCF: 13 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6873554481E+00 (Ha/atom) -Total free energy : -2.6749421793E+01 (Ha) -Band structure energy : -3.2495285870E+00 (Ha) -Exchange correlation energy : -8.5070755871E+00 (Ha) -Self and correction energy : -5.2983262773E+01 (Ha) -Entropy*kb*T : -9.5248466117E-11 (Ha) -Fermi level : 3.6205995180E-02 (Ha) -Average force : 4.2557373667E-03 (Ha/Bohr) -Maximum force : 4.3151770981E-03 (Ha/Bohr) -Time for force calculation : 4.710 (sec) -Pressure : -3.8180800085E+00 (GPa) -Maximum stress : 2.1055080325E+01 (GPa) -Time for stress calculation : 11.770 (sec) -Relax time : 239.397 (sec) -===================================================================== - Self Consistent Field (SCF#2) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6876225320E+00 1.195E-02 14.451 -2 -6.6875179762E+00 7.880E-03 14.453 -3 -6.6874187610E+00 1.538E-03 13.000 -4 -6.6874136319E+00 6.448E-04 12.949 -5 -6.6874126829E+00 4.381E-04 13.039 -6 -6.6874124752E+00 9.895E-05 13.065 -7 -6.6874125035E+00 4.265E-05 12.813 -8 -6.6874124906E+00 1.770E-05 12.811 -9 -6.6874124939E+00 3.953E-06 12.780 -10 -6.6874124993E+00 7.299E-07 12.742 -Total number of SCF: 10 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6874124993E+00 (Ha/atom) -Total free energy : -2.6749649997E+01 (Ha) -Band structure energy : -3.2499654507E+00 (Ha) -Exchange correlation energy : -8.5069830906E+00 (Ha) -Self and correction energy : -5.2982136894E+01 (Ha) -Entropy*kb*T : -9.4043815323E-11 (Ha) -Fermi level : 3.6526097104E-02 (Ha) -Average force : 3.7882132457E-03 (Ha/Bohr) -Maximum force : 4.9183834113E-03 (Ha/Bohr) -Time for force calculation : 3.283 (sec) -Pressure : -3.8612265757E+00 (GPa) -Maximum stress : 2.1643620074E+01 (GPa) -Time for stress calculation : 11.714 (sec) -Relax time : 152.945 (sec) -===================================================================== - Self Consistent Field (SCF#3) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6876214782E+00 1.195E-02 13.784 -2 -6.6875164048E+00 7.874E-03 13.786 -3 -6.6874167758E+00 1.545E-03 13.025 -4 -6.6874115569E+00 6.430E-04 12.933 -5 -6.6874106809E+00 4.486E-04 12.905 -6 -6.6874104309E+00 1.588E-04 12.906 -7 -6.6874104428E+00 4.782E-05 12.843 -8 -6.6874104498E+00 2.016E-05 12.817 -9 -6.6874104561E+00 4.025E-06 12.785 -10 -6.6874104526E+00 1.138E-06 12.788 -11 -6.6874104487E+00 4.750E-07 12.908 -Total number of SCF: 11 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6874104487E+00 (Ha/atom) -Total free energy : -2.6749641795E+01 (Ha) -Band structure energy : -3.2502260813E+00 (Ha) -Exchange correlation energy : -8.5068506142E+00 (Ha) -Self and correction energy : -5.2981042065E+01 (Ha) -Entropy*kb*T : -8.1304329970E-11 (Ha) -Fermi level : 3.6871787490E-02 (Ha) -Average force : 8.5603190647E-03 (Ha/Bohr) -Maximum force : 9.5076523900E-03 (Ha/Bohr) -Time for force calculation : 3.123 (sec) -Pressure : -3.8842898052E+00 (GPa) -Maximum stress : 2.2189423456E+01 (GPa) -Time for stress calculation : 10.869 (sec) -Relax time : 159.707 (sec) -===================================================================== - Self Consistent Field (SCF#4) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6873445145E+00 2.182E-04 13.587 -2 -6.6873453671E+00 1.398E-04 13.589 -3 -6.6873454090E+00 8.445E-05 12.780 -4 -6.6873454252E+00 7.341E-06 12.814 -5 -6.6873454388E+00 3.415E-06 12.750 -6 -6.6873454295E+00 1.741E-06 12.743 -7 -6.6873454272E+00 6.456E-07 12.764 -Total number of SCF: 7 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6873454272E+00 (Ha/atom) -Total free energy : -2.6749381709E+01 (Ha) -Band structure energy : -3.2502630226E+00 (Ha) -Exchange correlation energy : -8.5066799061E+00 (Ha) -Self and correction energy : -5.2980151653E+01 (Ha) -Entropy*kb*T : -7.0632743251E-11 (Ha) -Fermi level : 3.7020360600E-02 (Ha) -Average force : 1.3705181772E-02 (Ha/Bohr) -Maximum force : 1.4603541779E-02 (Ha/Bohr) -Time for force calculation : 2.960 (sec) -Pressure : -3.8856583241E+00 (GPa) -Maximum stress : 2.2676590651E+01 (GPa) -Time for stress calculation : 10.569 (sec) -Relax time : 107.036 (sec) -===================================================================== - Self Consistent Field (SCF#5) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6872219503E+00 2.151E-04 13.558 -2 -6.6872228046E+00 1.399E-04 13.559 -3 -6.6872228399E+00 8.481E-05 12.747 -4 -6.6872228681E+00 5.062E-06 12.798 -5 -6.6872228605E+00 2.720E-06 12.711 -6 -6.6872228516E+00 8.748E-07 12.727 -Total number of SCF: 6 -==================================================================== - Energy -==================================================================== -Free energy per atom : -6.6872228516E+00 (Ha/atom) -Total free energy : -2.6748891407E+01 (Ha) -Band structure energy : -3.2500693596E+00 (Ha) -Exchange correlation energy : -8.5064678317E+00 (Ha) -Self and correction energy : -5.2979588970E+01 (Ha) -Entropy*kb*T : -5.6606829207E-11 (Ha) -Fermi level : 3.7004697178E-02 (Ha) -Average force : 1.8656463817E-02 (Ha/Bohr) -Maximum force : 1.9587399559E-02 (Ha/Bohr) -Time for force calculation : 2.840 (sec) -Pressure : -3.8672263993E+00 (GPa) -Maximum stress : 2.3096051947E+01 (GPa) -Time for stress calculation : 10.507 (sec) -Relax time : 93.957 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 755.609 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BN_primitive_quick_md/standard/log.txt b/tests/BN_primitive_quick_md/standard/log.txt index d70bf053..e69de29b 100644 --- a/tests/BN_primitive_quick_md/standard/log.txt +++ b/tests/BN_primitive_quick_md/standard/log.txt @@ -1,4708 +0,0 @@ - -Creating SPARC_INPUT_MPI datatype took 0.052 ms -Initializing ... -Checking input arguments parsed by command line. - -Checking inputs parsed by commandline took 0.019 ms - -Set default values took 0.000 ms -Reading input file BN_primitive_quick_md.inpt - -Reading input file took 0.158 ms -Reading ion file BN_primitive_quick_md.ion -Number of atom types : 2. -Total number of atoms: 4. - -Time for finding element is 0.006 ms -Element type for atom_type B is B -Default atomic mass for B is 10.813500 - -Time for finding element is 0.000 ms -Element type for atom_type N is N -Default atomic mass for N is 14.006855 -pseudo_dir # 1 = ../../../psps_SPMS/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 -pseudo_dir # 2 = ../../../psps_SPMS/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 - -Reading ion file took 0.184 ms -Reading pseudopotential (PSP) file. -Reading pseudopotential: ../../../psps_SPMS/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 -Input element type: B -pspcod = 8, pspxc = 11 - -fchrg = 2.90000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 2.900000, READING MODEL CORE CHARGE! - -Reading pseudopotential: ../../../psps_SPMS/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 -Input element type: N -pspcod = 8, pspxc = 11 - -fchrg = 4.00000000 > 0.0 (icmod != 0) -This pseudopotential contains non-linear core correction. - -fchrg = 4.000000, READING MODEL CORE CHARGE! - - -Reading pseudopotential file took 5.879 ms - -Freeing SPARC_INPUT_MPI datatype took 0.007 ms -Broadcasting Atom info. using MPI_Pack & MPI_Unpack in SPARC took 0.236 ms - -WARNING: Pseudopotential file for atom type B has pspxc = 11, -not equal to input ixc = 7 (LDA_PW). Be careful with the result. - -WARNING: Pseudopotential file for atom type N has pspxc = 11, -not equal to input ixc = 7 (LDA_PW). Be careful with the result. - -Checking existence of (0) out file(s) took 0.023 ms - - -CELL_TYP: 11 - - -Range: - 4.748489 4.748489 14.566731 - -COORD AFTER MAPPING: - 3.165660 1.582830 10.925048 - 1.582830 3.165660 3.641683 - 3.165660 1.582830 3.641683 - 1.582830 3.165660 10.925048 - -Max eigenvalue of -0.5*Lap is 147.0066237211998, time taken: 0.011 ms -h_eff = 0.26, npl = 28 -[k1_red,k2_red,k3_red] = 0.2500 0.2500 0.2500 -[k1_red,k2_red,k3_red] = 0.2500 0.2500 -0.2500 -[k1_red,k2_red,k3_red] = 0.2500 -0.2500 0.2500 -[k1_red,k2_red,k3_red] = 0.2500 -0.2500 -0.2500 -[k1_red,k2_red,k3_red] = -0.2500 0.2500 0.2500 -[k1_red,k2_red,k3_red] = -0.2500 0.2500 -0.2500 -[k1_red,k2_red,k3_red] = -0.2500 -0.2500 0.2500 -[k1_red,k2_red,k3_red] = -0.2500 -0.2500 -0.2500 -After symmetry reduction, Nkpts_sym = 4 -k1[ 0]: 0.2500, k2[ 0]: 0.2500, k3[ 0]: 0.2500, kptwt[ 0]: 2.000 -k1[ 1]: 0.2500, k2[ 1]: 0.2500, k3[ 1]: -0.2500, kptwt[ 1]: 2.000 -k1[ 2]: 0.2500, k2[ 2]: -0.2500, k3[ 2]: 0.2500, kptwt[ 2]: 2.000 -k1[ 3]: 0.2500, k2[ 3]: -0.2500, k3[ 3]: -0.2500, kptwt[ 3]: 2.000 - -rank = 0, Copying data from SPARC_Input into SPARC & set up subcomm took 0.141 ms -Set up communicators. - ---set up spincomm took 0.152 ms - ---set up kptcomm took 0.445 ms - - kpt_topo #0, kptcomm topology dims = {1, 2, 6}, nodes/proc = {16.00,8.00,8.17} - ---set up bandcomm took 0.031 ms -rank = 0, dmcomm dims = {1, 1, 6} -gridsizes = [16, 16, 49], Nstates = 14, dmcomm dims = [1, 1, 6] - ---set up dmcomm took 0.024 ms - ---set up blacscomm took 0.030 ms -rank = 0, size_blacscomm = 2, ScaLAPACK topology Dims = (2, 1) -nproc = 48, size_blacscomm = 2 = dims[0] * dims[1] = (2, 1) -rank = 0, my blacs rank = 0, BLCYC size (2304, 7), actual size (2304, 7) -rank = 0, mb = nb = 14, mbQ = nbQ = 64 -rank = 0, nr_Hp = 14, nc_Hp = 14 -======================================================================== -Poisson domain decomposition:np total = 48, {Nx, Ny, Nz} = {16, 16, 49} -nproc used = 32 = {2, 2, 8}, nodes/proc = {8.00, 8.00, 6.12} - - ---set up dmcomm_phi took 0.089 ms -======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.050 ms -======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.849 ms -======Set_D2D_Target: find receivers in each process (c_ndgrid) in send_comm took 0.000 ms -======Set_D2D_Target: Gather and Scatter receivers in send_comm took 0.023 ms - ------------------------------------------------ -Parallelization summary -Total number of processors: 48 ------------------------------------------------ -== Psi domain == -Total number of processors used for Psi domain: 48 -npspin : 1 -# of spin per spincomm : 1 -npkpt : 4 -# of k-points per kptcomm : 1 -npband : 2 -# of bands per bandcomm : 7 -npdomain: 6 -Embeded Cartesian topology dims: (1,1,6) -# of FD-grid points per processor: 2304 = (16,16,9) ------------------------------------------------ -== Phi domain == -Total number of processors used for Phi domain: 32 -Embeded Cartesian topology dims: (2,2,8) -# of FD-grid points per processor: 448 = (8,8,7) ------------------------------------------------ - -Calculate_SplineDerivRadFun took 0.169 ms -Rbmax_x = 8.467806, Rbmax_y = 8.467806, Rbmax_z = 8.472802 -rlen_ex = 211722, nxp = 35, nyp = 35, nzp = 41 -time spent on qsort: 2.335 ms. -time spent on vectorized spline interp: 2.101 ms. -Z = 3,rb_x = 5.087823,rb_y = 5.087823,rb_z = 5.090321,error = 2.871E-06,Bint = -3.0000028714426 -Z = 3,rb_x = 6.777814,rb_y = 6.777814,rb_z = 6.781562,error = 1.811E-06,Bint = -3.0000018108264 -Z = 3,rb_x = 7.622810,rb_y = 7.622810,rb_z = 7.627182,error = 6.421E-09,Bint = -3.0000000064211 -Z = 3,rb_x = 7.200312,rb_y = 7.200312,rb_z = 7.204372,error = 3.023E-08,Bint = -2.9999999697739 -Z = 3,rb_x = 7.411561,rb_y = 7.411561,rb_z = 7.415777,error = 3.023E-08,Bint = -2.9999999697739 -dx = 0.296781, dy = 0.296781, dz = 0.297280, Ncube_x = 26, Ncube_y = 26, Ncube_z = 26 -ityp = 0, converged in 5 iters, err_cur = 6.42E-09, TOL = 1.00E-08, rb = {7.622810, 7.622810, 7.627182}, after proj to grid rb = {7.716295, 7.716295, 7.729286} -time for finding rb using bisection: 4.742 ms. -time spent on vectorized spline interp: 1.108 ms. -Z = 5,rb_x = 4.910133,rb_y = 4.910133,rb_z = 4.912631,error = 1.732E-05,Bint = -5.0000173205767 -Z = 5,rb_x = 6.688969,rb_y = 6.688969,rb_z = 6.692717,error = 8.401E-06,Bint = -5.0000084010641 -Z = 5,rb_x = 7.578388,rb_y = 7.578388,rb_z = 7.582759,error = 2.736E-08,Bint = -5.0000000273554 -Z = 5,rb_x = 8.023097,rb_y = 8.023097,rb_z = 8.027781,error = 1.297E-09,Bint = -5.0000000012972 -Z = 5,rb_x = 7.800742,rb_y = 7.800742,rb_z = 7.805270,error = 6.946E-09,Bint = -4.9999999930544 -dx = 0.296781, dy = 0.296781, dz = 0.297280, Ncube_x = 27, Ncube_y = 27, Ncube_z = 27 -ityp = 1, converged in 5 iters, err_cur = 6.95E-09, TOL = 1.00E-08, rb = {7.800742, 7.800742, 7.805270}, after proj to grid rb = {8.013076, 8.013076, 8.026566} -time for finding rb using bisection: 4.119 ms. - -Calculating rb for all atom types took 14.417 ms ----------------------- -Estimated memory usage -Total: 66.99 MB -orbitals : 64.31 MB -global sized vectors : 2.68 MB ----------------------------------------------- -Estimated memory usage per processor: 1.40 MB -Start ground-state calculation. - -Computing nearest neighbor distance (2.742 Bohr) takes 0.001 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.010 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999908317, sum_int_rho = 15.9601726056192 -PosCharge = 15.999999990832, NegCharge = -15.960172605619, scal_fac = 1.002495423214 -After scaling, int_rho = 15.9999999908317, PosCharge + NegCharge - NetCharge = 0.000e+00 ---Calculate Vref took 0.592 ms ---Calculate rho_guess took 4.026 ms - - integral of b = -15.9999999908317, - int{b} + Nelectron + NetCharge = 9.168e-09, - Esc = -52.9832627729992, - MPI_Reduce took 9.491 ms - -Calculating b & b_ref took 19.854 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.377 ms - -Finding nonlocal influencing atoms in psi-domain took 0.468 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.004 ms - -Calculating nonlocal projectors in psi-domain took 0.041 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.195 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.196 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.001 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.006 ms -Initializing Kohn-Sham orbitals ... -Finished setting random orbitals. Time taken: 0.364 ms -Initializing electron density ... -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = -2.578e-15, checking this took 0.025 ms -2-norm of RHS = 493.9679470634761, which took 0.074 ms - -iter_count = 204, r_2norm = 3.771e-06, tol*||rhs|| = 4.940e-06 - -Anderson update took 11.452 ms, out of which F'*F took 3.559 ms; b-Ax took 21.772 ms, out of which Lap took 21.714 ms -Solving Poisson took 35.845 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.155 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.023 ms ----Transfer Veff_loc: D2D took 0.037 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.226 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.046 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.317 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.030 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.009 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.592 ms - Lanczos iter 31, eigmin = -0.574898638, eigmax = 151.096457895, err_eigmin = 1.419e-03, err_eigmax = 8.991e-03 -rank = 0, Lanczos took 15.203 ms, eigmin = -0.574898637876, eigmax = 152.607422473958 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 75.966262, lowerbound = -0.674899, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 60.744 ms -rank = 0, Distribute orbital to block cyclic format took 0.224 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.664 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.027 ms -rank = 0, Distribute data + matrix mult took 0.925 ms -rank = 0, finding HY took 2.253 ms -rank = 0, distributing HY into block cyclic form took 0.217 ms -rank = 0, finding Y'*HY took 0.108 ms -Total time for projection: 3.514 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.480 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.075 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.566 ms -rank = 0, subspace rotation using ScaLAPACK took 0.561 ms -rank = 0, Distributing orbital back into band + domain format took 0.192 ms -Total time for subspace rotation: 0.760 ms -rank = 0, Efermi = 2.526543892118 calculate fermi energy took 15.507 ms - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 3.373299, lowerbound = -0.674899, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.245 ms -rank = 0, Distribute orbital to block cyclic format took 0.191 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.099 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.693 ms -rank = 0, Distribute data + matrix mult took 1.019 ms -rank = 0, finding HY took 1.897 ms -rank = 0, distributing HY into block cyclic form took 0.212 ms -rank = 0, finding Y'*HY took 0.105 ms -Total time for projection: 3.244 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.100 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.153 ms -rank = 0, subspace rotation using ScaLAPACK took 0.051 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.202 ms -rank = 0, Efermi = 0.237722536031 calculate fermi energy took 4.553 ms - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.919188, lowerbound = -0.674899, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.522 ms -rank = 0, Distribute orbital to block cyclic format took 0.195 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.100 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.312 ms -rank = 0, finding HY took 1.997 ms -rank = 0, distributing HY into block cyclic form took 0.196 ms -rank = 0, finding Y'*HY took 0.116 ms -Total time for projection: 2.634 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.087 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.139 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.148 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = -0.007055794196 calculate fermi energy took 0.277 ms - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.664411, lowerbound = -0.674899, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.385 ms -rank = 0, Distribute orbital to block cyclic format took 0.202 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.096 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.315 ms -rank = 0, finding HY took 1.897 ms -rank = 0, distributing HY into block cyclic form took 0.191 ms -rank = 0, finding Y'*HY took 0.102 ms -Total time for projection: 2.515 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.088 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.139 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.199 ms -rank = 0, Efermi = -0.010184671289 calculate fermi energy took 0.742 ms -rank = 0, --- Calculate rho: sum over local bands took 0.020 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.162 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.039 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 274.814 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.030 ms -rank = 0, D2D took 0.033 ms -rank = 0, Transfering density took 0.034 ms -rank = 0, Exc = -8.86504725451742 , local calculation time: 0.060 ms, Allreduce time: 0.008 ms, Total time: 0.068 ms -Etot = -27.524248806350 -Eband = -4.828451718639 -E1 = 24.435930332449 -E2 = -5.395045689470 -E3 = -9.321536918343 -Exc = -8.865047254517 -Esc = -52.983262772999 -Entropy = -0.000000000457 -dE = 6.881e+00, dEband = 1.207e+00 -rank = 0, Calculating/Estimating energy took 0.695 ms, Etot = -27.524248806, dEtot = 6.881e+00, dEband = 1.207e+00 -Start applying Kerker preconditioner ... -2-norm of RHS = 23.0408477162887, which took 0.020 ms - -iter_count = 60, r_2norm = 6.437e-04, tol*||rhs|| = 2.032e-03 - -Anderson update took 1.227 ms, out of which F'*F took 0.925 ms; b-Ax took 5.610 ms, out of which Lap took 5.595 ms -rank = 0, Mixing (+ precond) took 7.672 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = 0.000e+00, checking this took 0.019 ms -2-norm of RHS = 492.5700352348820, which took 0.020 ms - -iter_count = 138, r_2norm = 4.813e-06, tol*||rhs|| = 4.926e-06 - -Anderson update took 2.037 ms, out of which F'*F took 2.278 ms; b-Ax took 12.937 ms, out of which Lap took 12.902 ms -Solving Poisson took 16.827 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 1.448 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.022 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 1.503 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 1.503 ms - -This SCF took 311.957 ms, scf error = 1.820e-01 -------------- -SCF iter 2 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.616396, lowerbound = -0.588188, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 55.048 ms -rank = 0, Distribute orbital to block cyclic format took 0.342 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.088 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.449 ms -rank = 0, finding HY took 2.122 ms -rank = 0, distributing HY into block cyclic form took 0.212 ms -rank = 0, finding Y'*HY took 0.109 ms -Total time for projection: 2.903 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.144 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.148 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.025826876696 calculate fermi energy took 1.549 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.054 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 59.959 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.68339690488158 , local calculation time: 0.047 ms, Allreduce time: 0.300 ms, Total time: 0.348 ms -Etot = -27.154385471202 -Eband = -4.248224622140 -E1 = 23.958335540179 -E2 = -5.330780239898 -E3 = -9.471383049197 -Exc = -8.683396904882 -Esc = -52.983262772999 -Entropy = -0.000000000455 -dE = 9.247e-02, dEband = 1.451e-01 -rank = 0, Calculating/Estimating energy took 0.449 ms, Etot = -27.154385471, dEtot = 9.247e-02, dEband = 1.451e-01 -Start applying Kerker preconditioner ... -2-norm of RHS = 8.4495032719188, which took 0.024 ms - -iter_count = 60, r_2norm = 3.165e-04, tol*||rhs|| = 7.451e-04 - -Anderson update took 0.599 ms, out of which F'*F took 0.855 ms; b-Ax took 4.766 ms, out of which Lap took 4.751 ms -rank = 0, Mixing (+ precond) took 6.031 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = 0.000e+00, checking this took 0.021 ms -2-norm of RHS = 492.1755907684803, which took 0.018 ms - -iter_count = 150, r_2norm = 2.163e-06, tol*||rhs|| = 4.922e-06 - -Anderson update took 1.399 ms, out of which F'*F took 2.609 ms; b-Ax took 12.210 ms, out of which Lap took 12.173 ms -Solving Poisson took 14.467 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.062 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.062 ms - -This SCF took 81.255 ms, scf error = 1.041e-01 -------------- -SCF iter 3 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.626957, lowerbound = -0.546880, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 55.238 ms -rank = 0, Distribute orbital to block cyclic format took 0.200 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.106 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.325 ms -rank = 0, finding HY took 1.917 ms -rank = 0, distributing HY into block cyclic form took 0.185 ms -rank = 0, finding Y'*HY took 0.100 ms -Total time for projection: 2.538 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.144 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.141 ms -Total time for subspace rotation: 0.194 ms -rank = 0, Efermi = 0.055259296263 calculate fermi energy took 3.486 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.053 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.016 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 61.728 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.021 ms -rank = 0, D2D took 0.024 ms -rank = 0, Transfering density took 0.025 ms -rank = 0, Exc = -8.54389706703453 , local calculation time: 0.047 ms, Allreduce time: 0.599 ms, Total time: 0.646 ms -Etot = -26.872478540924 -Eband = -3.704507854062 -E1 = 23.518185698400 -E2 = -5.224198843429 -E3 = -9.616804611796 -Exc = -8.543897067035 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 7.048e-02, dEband = 1.359e-01 -rank = 0, Calculating/Estimating energy took 0.742 ms, Etot = -26.872478541, dEtot = 7.048e-02, dEband = 1.359e-01 -Start applying Kerker preconditioner ... -2-norm of RHS = 1.2796488671754, which took 0.015 ms - -iter_count = 60, r_2norm = 9.774e-05, tol*||rhs|| = 1.128e-04 - -Anderson update took 0.483 ms, out of which F'*F took 1.099 ms; b-Ax took 5.147 ms, out of which Lap took 5.133 ms -rank = 0, Mixing (+ precond) took 6.367 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = 0.000e+00, checking this took 0.017 ms -2-norm of RHS = 493.4753677061040, which took 0.023 ms - -iter_count = 150, r_2norm = 1.841e-06, tol*||rhs|| = 4.935e-06 - -Anderson update took 1.398 ms, out of which F'*F took 2.390 ms; b-Ax took 12.805 ms, out of which Lap took 12.763 ms -Solving Poisson took 14.846 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.023 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.024 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.060 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.060 ms - -This SCF took 83.970 ms, scf error = 5.191e-02 -------------- -SCF iter 4 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.642322, lowerbound = -0.508369, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.459 ms -rank = 0, Distribute orbital to block cyclic format took 0.194 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.096 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.308 ms -rank = 0, finding HY took 1.942 ms -rank = 0, distributing HY into block cyclic form took 0.181 ms -rank = 0, finding Y'*HY took 0.101 ms -Total time for projection: 2.545 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.143 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.154 ms -Total time for subspace rotation: 0.208 ms -rank = 0, Efermi = 0.066927828304 calculate fermi energy took 0.119 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.057 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.020 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.617 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.021 ms -rank = 0, Exc = -8.51938803887248 , local calculation time: 0.049 ms, Allreduce time: 0.569 ms, Total time: 0.617 ms -Etot = -26.780413243658 -Eband = -3.375796598644 -E1 = 23.295734146017 -E2 = -5.106396558014 -E3 = -9.695903463281 -Exc = -8.519388038872 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 2.302e-02, dEband = 8.218e-02 -rank = 0, Calculating/Estimating energy took 0.692 ms, Etot = -26.780413244, dEtot = 2.302e-02, dEband = 8.218e-02 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.9330282497796, which took 0.008 ms - -iter_count = 60, r_2norm = 4.286e-05, tol*||rhs|| = 8.227e-05 - -Anderson update took 0.593 ms, out of which F'*F took 0.954 ms; b-Ax took 5.427 ms, out of which Lap took 5.410 ms -rank = 0, Mixing (+ precond) took 6.519 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.5131948518597, which took 0.006 ms - -iter_count = 120, r_2norm = 3.434e-06, tol*||rhs|| = 4.935e-06 - -Anderson update took 2.533 ms, out of which F'*F took 1.932 ms; b-Ax took 10.234 ms, out of which Lap took 10.203 ms -Solving Poisson took 13.196 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.026 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 78.352 ms, scf error = 8.404e-03 -------------- -SCF iter 5 -------------- - - Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.653309, lowerbound = -0.486624, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.435 ms -rank = 0, Distribute orbital to block cyclic format took 0.200 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.098 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.015 ms -rank = 0, Distribute data + matrix mult took 0.320 ms -rank = 0, finding HY took 1.915 ms -rank = 0, distributing HY into block cyclic form took 0.190 ms -rank = 0, finding Y'*HY took 0.102 ms -Total time for projection: 2.538 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.142 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.200 ms -rank = 0, Efermi = 0.068788535472 calculate fermi energy took 0.119 ms -rank = 0, --- Calculate rho: sum over local bands took 0.019 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.048 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.567 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.51408914762082 , local calculation time: 0.049 ms, Allreduce time: 0.578 ms, Total time: 0.627 ms -Etot = -26.768466253929 -Eband = -3.337439718508 -E1 = 23.272392287757 -E2 = -5.089441646891 -E3 = -9.704491451004 -Exc = -8.514089147621 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 2.987e-03, dEband = 9.589e-03 -rank = 0, Calculating/Estimating energy took 0.689 ms, Etot = -26.768466254, dEtot = 2.987e-03, dEband = 9.589e-03 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.2293552133192, which took 0.010 ms - -iter_count = 60, r_2norm = 8.557e-06, tol*||rhs|| = 2.022e-05 - -Anderson update took 0.670 ms, out of which F'*F took 1.110 ms; b-Ax took 5.241 ms, out of which Lap took 5.226 ms -rank = 0, Mixing (+ precond) took 6.445 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.5958293405869, which took 0.007 ms - -iter_count = 132, r_2norm = 3.751e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 1.140 ms, out of which F'*F took 2.247 ms; b-Ax took 11.558 ms, out of which Lap took 11.514 ms -Solving Poisson took 13.143 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms - -This SCF took 78.105 ms, scf error = 6.482e-03 -------------- -SCF iter 6 -------------- - - Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.652825, lowerbound = -0.484005, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.371 ms -rank = 0, Distribute orbital to block cyclic format took 0.208 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.097 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.323 ms -rank = 0, finding HY took 1.911 ms -rank = 0, distributing HY into block cyclic form took 0.186 ms -rank = 0, finding Y'*HY took 0.102 ms -Total time for projection: 2.531 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.145 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.146 ms -Total time for subspace rotation: 0.221 ms -rank = 0, Efermi = 0.072592906231 calculate fermi energy took 1.728 ms -rank = 0, --- Calculate rho: sum over local bands took 0.019 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.047 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 59.102 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50739152848770 , local calculation time: 0.047 ms, Allreduce time: 0.006 ms, Total time: 0.053 ms -Etot = -26.751002874855 -Eband = -3.259528363537 -E1 = 23.234130134211 -E2 = -5.046217677393 -E3 = -9.718831979018 -Exc = -8.507391528488 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 4.366e-03, dEband = 1.948e-02 -rank = 0, Calculating/Estimating energy took 0.106 ms, Etot = -26.751002875, dEtot = 4.366e-03, dEband = 1.948e-02 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.1434723708795, which took 0.012 ms - -iter_count = 54, r_2norm = 9.191e-06, tol*||rhs|| = 1.265e-05 - -Anderson update took 0.565 ms, out of which F'*F took 0.947 ms; b-Ax took 4.704 ms, out of which Lap took 4.690 ms -rank = 0, Mixing (+ precond) took 5.785 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083166, int_b + int_rho = -5.156e-15, checking this took 0.006 ms -2-norm of RHS = 493.5952431153739, which took 0.005 ms - -iter_count = 114, r_2norm = 3.016e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 1.109 ms, out of which F'*F took 1.826 ms; b-Ax took 9.681 ms, out of which Lap took 9.652 ms -Solving Poisson took 11.169 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.023 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.022 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 76.432 ms, scf error = 1.384e-03 -------------- -SCF iter 7 -------------- - - Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.655643, lowerbound = -0.478781, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.393 ms -rank = 0, Distribute orbital to block cyclic format took 0.200 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.093 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.316 ms -rank = 0, finding HY took 1.988 ms -rank = 0, distributing HY into block cyclic form took 0.195 ms -rank = 0, finding Y'*HY took 0.109 ms -Total time for projection: 2.617 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.143 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.143 ms -Total time for subspace rotation: 0.195 ms -rank = 0, Efermi = 0.073013629015 calculate fermi energy took 0.121 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.055 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.011 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.609 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50681841136425 , local calculation time: 0.049 ms, Allreduce time: 0.598 ms, Total time: 0.647 ms -Etot = -26.749157029233 -Eband = -3.250238909431 -E1 = 23.228360278643 -E2 = -5.042336322391 -E3 = -9.720466463982 -Exc = -8.506818411364 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 4.615e-04, dEband = 2.322e-03 -rank = 0, Calculating/Estimating energy took 0.706 ms, Etot = -26.749157029, dEtot = 4.615e-04, dEband = 2.322e-03 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0282241011574, which took 0.010 ms - -iter_count = 60, r_2norm = 1.203e-06, tol*||rhs|| = 2.489e-06 - -Anderson update took 0.543 ms, out of which F'*F took 1.128 ms; b-Ax took 5.422 ms, out of which Lap took 5.405 ms -rank = 0, Mixing (+ precond) took 7.090 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.5956738556989, which took 0.005 ms - -iter_count = 102, r_2norm = 4.429e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 0.879 ms, out of which F'*F took 1.772 ms; b-Ax took 8.835 ms, out of which Lap took 8.807 ms -Solving Poisson took 10.145 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 75.897 ms, scf error = 4.723e-04 -------------- -SCF iter 8 -------------- - - Chebfilt 11, in Chebyshev filtering, lambda_cutoff = 0.655555, lowerbound = -0.478177, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.431 ms -rank = 0, Distribute orbital to block cyclic format took 0.197 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.089 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.303 ms -rank = 0, finding HY took 1.925 ms -rank = 0, distributing HY into block cyclic form took 0.185 ms -rank = 0, finding Y'*HY took 0.109 ms -Total time for projection: 2.533 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.090 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.165 ms -rank = 0, subspace rotation using ScaLAPACK took 0.051 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.072985930293 calculate fermi energy took 0.113 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.053 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.554 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.017 ms -rank = 0, D2D took 0.020 ms -rank = 0, Transfering density took 0.021 ms -rank = 0, Exc = -8.50713954474276 , local calculation time: 0.049 ms, Allreduce time: 0.659 ms, Total time: 0.708 ms -Etot = -26.749577876314 -Eband = -3.250221560053 -E1 = 23.228193303758 -E2 = -5.042535450547 -E3 = -9.720317247629 -Exc = -8.507139544743 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 1.052e-04, dEband = 4.337e-06 -rank = 0, Calculating/Estimating energy took 0.766 ms, Etot = -26.749577876, dEtot = 1.052e-04, dEband = 4.337e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0046834860090, which took 0.011 ms - -iter_count = 60, r_2norm = 2.248e-07, tol*||rhs|| = 4.130e-07 - -Anderson update took 0.476 ms, out of which F'*F took 1.196 ms; b-Ax took 5.295 ms, out of which Lap took 5.279 ms -rank = 0, Mixing (+ precond) took 6.296 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = 2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.5968927326912, which took 0.008 ms - -iter_count = 90, r_2norm = 4.432e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 0.855 ms, out of which F'*F took 1.598 ms; b-Ax took 7.714 ms, out of which Lap took 7.691 ms -Solving Poisson took 8.898 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms - -This SCF took 73.833 ms, scf error = 1.097e-04 -------------- -SCF iter 9 -------------- - - Chebfilt 12, in Chebyshev filtering, lambda_cutoff = 0.655250, lowerbound = -0.478189, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.417 ms -rank = 0, Distribute orbital to block cyclic format took 0.196 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.092 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.304 ms -rank = 0, finding HY took 1.915 ms -rank = 0, distributing HY into block cyclic form took 0.192 ms -rank = 0, finding Y'*HY took 0.113 ms -Total time for projection: 2.535 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.089 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.159 ms -rank = 0, subspace rotation using ScaLAPACK took 0.051 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.200 ms -rank = 0, Efermi = 0.073016306781 calculate fermi energy took 0.105 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.053 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.527 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50709816800007 , local calculation time: 0.049 ms, Allreduce time: 0.686 ms, Total time: 0.735 ms -Etot = -26.749456636289 -Eband = -3.249590645497 -E1 = 23.227884976182 -E2 = -5.042179349538 -E3 = -9.720430624941 -Exc = -8.507098168000 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 3.031e-05, dEband = 1.577e-04 -rank = 0, Calculating/Estimating energy took 0.796 ms, Etot = -26.749456636, dEtot = 3.031e-05, dEband = 1.577e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0017935381524, which took 0.007 ms - -iter_count = 60, r_2norm = 8.795e-08, tol*||rhs|| = 1.581e-07 - -Anderson update took 0.602 ms, out of which F'*F took 0.995 ms; b-Ax took 5.356 ms, out of which Lap took 5.340 ms -rank = 0, Mixing (+ precond) took 6.548 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = -2.578e-15, checking this took 0.007 ms -2-norm of RHS = 493.5964542381892, which took 0.005 ms - -iter_count = 72, r_2norm = 4.136e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 0.641 ms, out of which F'*F took 1.019 ms; b-Ax took 6.193 ms, out of which Lap took 6.176 ms -Solving Poisson took 7.115 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 72.324 ms, scf error = 2.116e-05 -------------- -SCF iter 10 -------------- - - Chebfilt 13, in Chebyshev filtering, lambda_cutoff = 0.655088, lowerbound = -0.478147, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.594 ms -rank = 0, Distribute orbital to block cyclic format took 0.199 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.092 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.308 ms -rank = 0, finding HY took 1.946 ms -rank = 0, distributing HY into block cyclic form took 0.276 ms -rank = 0, finding Y'*HY took 0.103 ms -Total time for projection: 2.645 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.078 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.149 ms -rank = 0, subspace rotation using ScaLAPACK took 0.063 ms -rank = 0, Distributing orbital back into band + domain format took 0.142 ms -Total time for subspace rotation: 0.209 ms -rank = 0, Efermi = 0.073022959394 calculate fermi energy took 0.109 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.043 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.022 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.817 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.000 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50706146342283 , local calculation time: 0.049 ms, Allreduce time: 0.603 ms, Total time: 0.652 ms -Etot = -26.749399674663 -Eband = -3.249498663629 -E1 = 23.227811157351 -E2 = -5.042155176910 -E3 = -9.720456891580 -Exc = -8.507061463423 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 1.424e-05, dEband = 2.300e-05 -rank = 0, Calculating/Estimating energy took 0.718 ms, Etot = -26.749399675, dEtot = 1.424e-05, dEband = 2.300e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0005220421335, which took 0.009 ms - -iter_count = 60, r_2norm = 3.724e-08, tol*||rhs|| = 4.603e-08 - -Anderson update took 0.644 ms, out of which F'*F took 1.040 ms; b-Ax took 5.180 ms, out of which Lap took 5.164 ms -rank = 0, Mixing (+ precond) took 6.441 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = -2.578e-15, checking this took 0.008 ms -2-norm of RHS = 493.5966520264716, which took 0.005 ms - -iter_count = 66, r_2norm = 4.376e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 0.958 ms, out of which F'*F took 1.053 ms; b-Ax took 5.606 ms, out of which Lap took 5.588 ms -Solving Poisson took 6.898 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.006 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.024 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.059 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.059 ms - -This SCF took 72.196 ms, scf error = 1.255e-05 -------------- -SCF iter 11 -------------- - - Chebfilt 14, in Chebyshev filtering, lambda_cutoff = 0.654982, lowerbound = -0.478140, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.688 ms -rank = 0, Distribute orbital to block cyclic format took 0.196 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.097 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.310 ms -rank = 0, finding HY took 1.976 ms -rank = 0, distributing HY into block cyclic form took 0.207 ms -rank = 0, finding Y'*HY took 0.666 ms -Total time for projection: 3.194 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.049 ms -==generalized eigenproblem: bcast eigvals took 0.006 ms -Total time for solving generalized eigenvalue problem: 0.153 ms -rank = 0, subspace rotation using ScaLAPACK took 0.058 ms -rank = 0, Distributing orbital back into band + domain format took 0.195 ms -Total time for subspace rotation: 0.257 ms -rank = 0, Efermi = 0.073020041478 calculate fermi energy took 0.113 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.048 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.513 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50707738250526 , local calculation time: 0.049 ms, Allreduce time: 0.007 ms, Total time: 0.055 ms -Etot = -26.749425155738 -Eband = -3.249537506033 -E1 = 23.227845646094 -E2 = -5.042162109297 -E3 = -9.720444750862 -Exc = -8.507077382505 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 6.370e-06, dEband = 9.711e-06 -rank = 0, Calculating/Estimating energy took 0.115 ms, Etot = -26.749425156, dEtot = 6.370e-06, dEband = 9.711e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0002421906134, which took 0.009 ms - -iter_count = 66, r_2norm = 1.561e-08, tol*||rhs|| = 2.136e-08 - -Anderson update took 0.691 ms, out of which F'*F took 1.057 ms; b-Ax took 5.671 ms, out of which Lap took 5.653 ms -rank = 0, Mixing (+ precond) took 6.952 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = -2.578e-15, checking this took 0.010 ms -2-norm of RHS = 493.5966365836713, which took 0.004 ms - -iter_count = 42, r_2norm = 4.355e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 0.523 ms, out of which F'*F took 0.696 ms; b-Ax took 3.587 ms, out of which Lap took 3.576 ms -Solving Poisson took 4.307 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms - -This SCF took 70.262 ms, scf error = 2.005e-06 -------------- -SCF iter 12 -------------- - - Chebfilt 15, in Chebyshev filtering, lambda_cutoff = 0.654920, lowerbound = -0.478143, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.402 ms -rank = 0, Distribute orbital to block cyclic format took 0.204 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.111 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.331 ms -rank = 0, finding HY took 1.992 ms -rank = 0, distributing HY into block cyclic form took 0.643 ms -rank = 0, finding Y'*HY took 0.136 ms -Total time for projection: 3.131 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.142 ms -rank = 0, subspace rotation using ScaLAPACK took 0.059 ms -rank = 0, Distributing orbital back into band + domain format took 0.146 ms -Total time for subspace rotation: 0.210 ms -rank = 0, Efermi = 0.073020770466 calculate fermi energy took 0.122 ms -rank = 0, --- Calculate rho: sum over local bands took 0.019 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.048 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.115 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.021 ms -rank = 0, Exc = -8.50707446079482 , local calculation time: 0.049 ms, Allreduce time: 0.007 ms, Total time: 0.055 ms -Etot = -26.749419681206 -Eband = -3.249523696936 -E1 = 23.227835949650 -E2 = -5.042157273096 -E3 = -9.720448027233 -Exc = -8.507074460795 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 1.369e-06, dEband = 3.452e-06 -rank = 0, Calculating/Estimating energy took 0.127 ms, Etot = -26.749419681, dEtot = 1.369e-06, dEband = 3.452e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0000730211424, which took 0.008 ms - -iter_count = 72, r_2norm = 2.936e-09, tol*||rhs|| = 6.439e-09 - -Anderson update took 0.823 ms, out of which F'*F took 1.202 ms; b-Ax took 6.529 ms, out of which Lap took 6.511 ms -rank = 0, Mixing (+ precond) took 8.131 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = -2.578e-15, checking this took 0.014 ms -2-norm of RHS = 493.5966393558463, which took 0.004 ms - -iter_count = 42, r_2norm = 4.452e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 0.308 ms, out of which F'*F took 0.789 ms; b-Ax took 3.700 ms, out of which Lap took 3.688 ms -Solving Poisson took 4.205 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 70.911 ms, scf error = 1.085e-06 -------------- -SCF iter 13 -------------- - - Chebfilt 16, in Chebyshev filtering, lambda_cutoff = 0.654885, lowerbound = -0.478142, upperbound = 152.607422 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.434 ms -rank = 0, Distribute orbital to block cyclic format took 0.293 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.095 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.425 ms -rank = 0, finding HY took 1.884 ms -rank = 0, distributing HY into block cyclic form took 0.727 ms -rank = 0, finding Y'*HY took 0.108 ms -Total time for projection: 3.154 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.098 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.023 ms -Total time for solving generalized eigenvalue problem: 0.167 ms -rank = 0, subspace rotation using ScaLAPACK took 0.051 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.203 ms -rank = 0, Efermi = 0.073020432894 calculate fermi energy took 0.114 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.046 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.174 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50707569369476 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.749422027909 -Eband = -3.249529330485 -E1 = 23.227839791774 -E2 = -5.042159465255 -E3 = -9.720446512694 -Exc = -8.507075693695 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 5.867e-07, dEband = 1.408e-06 -rank = 0, Calculating/Estimating energy took 0.116 ms, Etot = -26.749422028, dEtot = 5.867e-07, dEband = 1.408e-06 - -This SCF took 58.511 ms, scf error = 3.415e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999083167, int_rho = 15.99999999083167, int_b + int_rho = -2.578e-15, checking this took 0.008 ms -2-norm of RHS = 493.5966374997170, which took 0.005 ms - -iter_count = 54, r_2norm = 3.147e-06, tol*||rhs|| = 4.936e-06 - -Anderson update took 0.477 ms, out of which F'*F took 0.984 ms; b-Ax took 4.729 ms, out of which Lap took 4.714 ms -Solving Poisson took 5.478 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50707569369476 , local calculation time: 0.048 ms, Allreduce time: 0.006 ms, Total time: 0.054 ms -Etot = -26.749423960134 -Eband = -3.249529330485 -E1 = 23.227838197218 -E2 = -5.042158787439 -E3 = -9.720446852841 -Exc = -8.507075693695 -Esc = -52.983262772999 -Entropy = -0.000000000454 -dE = 4.831e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47814244335563, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47710208582714, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.22013762200723, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21970970215748, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15326956101777, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15285617435462, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.01110559583372, occ[ 7] = 1.99999999995132 -lambda[ 8] = 0.02612585997098, occ[ 8] = 1.99999998171201 -lambda[ 9] = 0.26917003017462, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27102761127340, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43226241601588, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49378103164509, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.55282409897026, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55486539301157, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.412 ms, time for Allreduce/Reduce: 6.050 ms -Time for calculating local force components: 13.756 ms -Start Calculating nonlocal forces -force_nloc = - 0.05605457670370 -0.05605457681128 -0.00054702427598 - -0.05605457193572 0.05605457110608 0.00054702247219 - 0.00934112231554 -0.00934112583843 0.00013405293665 - -0.00934114260822 0.00934114181278 -0.00013405992719 -force_loc = - -0.05091074374075 0.05091074327107 0.00053284520270 - 0.05091073392989 -0.05091073452921 -0.00053282076847 - -0.00535081757475 0.00535083790219 0.00007249505519 - 0.00535086404847 -0.00535085879863 -0.00007241271077 -Time for calculating nonlocal force components: 1.312 ms -forces_xc: - -0.00000000000553 0.00174334526531 0.00001943918647 - -0.00000000000001 -0.00174334504279 -0.00001943905845 - 0.00000000070821 0.00029970439584 0.00005760999491 - 0.00000000017984 -0.00029970572236 -0.00005760813173 -Time for calculating XC forces components: 34.132 ms - Cartesian force = - -0.00000000561660 -0.00419623816045 0.00000523511931 - -0.00000000646278 0.00419625024604 -0.00000526234861 - 0.00000001247895 -0.00430788933537 0.00026413299287 - -0.00000000039957 0.00430787724979 -0.00026410576357 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.347 ms, time for Allreduce/Reduce: 8.267 ms -NLCC XC contribution to stress (GPa): - 136.328891082785134 0.000000001156266 -0.000000001765734 - 0.000000001156266 135.423444328910989 0.000134645357034 - -0.000000001765734 0.000134645357034 133.264304982811893 - -XC contribution to stress (GPa): - 261.830029497016199 0.000000001156266 -0.000000001765734 - 0.000000001156266 260.924582743142082 0.000134645357034 - -0.000000001765734 0.000134645357034 258.765443397042930 -Time for calculating exchange-correlation stress components: 35.529 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.366 ms, time for Allreduce/Reduce: 29.761 ms - -Electrostatics contribution to stress (GPa): - 827.172380757488327 -0.000000180517518 -0.000000061846901 - -0.000000180517518 794.100178420160887 0.004095551391703 - -0.000000061846901 0.004095551391703 926.035090519874757 -Time for calculating local stress components: 79.896 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 165.817086229331693 0.000000030299402 -0.000000012129385 - 0.000000030299402 155.766664045174849 0.003169961328993 - -0.000000012129385 0.003169961328993 160.860849797519506 - -Kinetic contribution to stress (GPa): - -1266.738576524339123 -0.000000164113157 0.000000051447087 - -0.000000164113157 -1189.735983256688087 -0.007371665994586 - 0.000000051447087 -0.007371665994586 -1343.342845250032269 -Time for calculating nonlocal+kinetic stress components: 2.736 ms - -Electronic contribution to stress (GPa): - -11.919080040502875 -0.000000313175007 -0.000000024294933 - -0.000000313175007 21.055441951789668 0.000028492083144 - -0.000000024294933 0.000028492083144 2.318538464404863 -:MDSTEP: 2 -Start ground-state calculation. - -Computing nearest neighbor distance (2.720 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.006 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999907089, sum_int_rho = 15.9601811399482 -PosCharge = 15.999999990709, NegCharge = -15.960181139948, scal_fac = 1.002494887145 -After scaling, int_rho = 15.9999999907089, PosCharge + NegCharge - NetCharge = 1.776e-15 ---Calculate Vref took 0.587 ms ---Calculate rho_guess took 4.022 ms - - integral of b = -15.9999999907089, - int{b} + Nelectron + NetCharge = 9.291e-09, - Esc = -52.9826457100221, - MPI_Reduce took 0.508 ms - -Calculating b & b_ref took 10.907 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.376 ms - -Finding nonlocal influencing atoms in psi-domain took 0.378 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.002 ms - -Calculating nonlocal projectors in psi-domain took 0.016 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.208 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.209 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.001 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.006 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070893, int_b + int_rho = -5.156e-15, checking this took 0.006 ms -2-norm of RHS = 493.4445126903677, which took 0.008 ms - -iter_count = 192, r_2norm = 4.752e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 2.183 ms, out of which F'*F took 3.004 ms; b-Ax took 16.245 ms, out of which Lap took 16.196 ms -Solving Poisson took 19.232 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.062 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.009 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.060 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.031 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.008 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.386 ms - Lanczos iter 31, eigmin = -0.465277981, eigmax = 151.075390035, err_eigmin = 1.317e-03, err_eigmax = 9.741e-03 -rank = 0, Lanczos took 9.588 ms, eigmin = -0.465277981351, eigmax = 152.586143935420 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.654865, lowerbound = -0.565278, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.426 ms -rank = 0, Distribute orbital to block cyclic format took 0.204 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.088 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.309 ms -rank = 0, finding HY took 1.931 ms -rank = 0, distributing HY into block cyclic form took 0.184 ms -rank = 0, finding Y'*HY took 0.102 ms -Total time for projection: 2.536 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.012 ms -Total time for solving generalized eigenvalue problem: 0.151 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.163 ms -Total time for subspace rotation: 0.232 ms -rank = 0, Efermi = 0.072421927927 calculate fermi energy took 4.761 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.052 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.077 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 71.901 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.007 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.025 ms -rank = 0, D2D took 0.028 ms -rank = 0, Transfering density took 0.028 ms -rank = 0, Exc = -8.50692005726821 , local calculation time: 0.047 ms, Allreduce time: 0.006 ms, Total time: 0.053 ms -Etot = -26.749417190471 -Eband = -3.249906720212 -E1 = 23.226996082292 -E2 = -5.042575586699 -E3 = -9.720483628500 -Exc = -8.506920057268 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 1.171e-06, dEband = 9.435e-05 -rank = 0, Calculating/Estimating energy took 0.181 ms, Etot = -26.749417190, dEtot = 1.171e-06, dEband = 9.435e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 2.6973643259713, which took 0.009 ms - -iter_count = 66, r_2norm = 1.404e-04, tol*||rhs|| = 2.378e-04 - -Anderson update took 0.762 ms, out of which F'*F took 1.110 ms; b-Ax took 5.936 ms, out of which Lap took 5.919 ms -rank = 0, Mixing (+ precond) took 7.153 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070893, int_b + int_rho = -5.156e-15, checking this took 0.005 ms -2-norm of RHS = 493.4461878126399, which took 0.004 ms - -iter_count = 156, r_2norm = 3.916e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 1.566 ms, out of which F'*F took 2.531 ms; b-Ax took 13.316 ms, out of which Lap took 13.270 ms -Solving Poisson took 15.561 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.006 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms - -This SCF took 95.141 ms, scf error = 1.342e-02 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.653855, lowerbound = -0.478043, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.229 ms -rank = 0, Distribute orbital to block cyclic format took 0.201 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.088 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.307 ms -rank = 0, finding HY took 1.931 ms -rank = 0, distributing HY into block cyclic form took 0.247 ms -rank = 0, finding Y'*HY took 0.099 ms -Total time for projection: 2.594 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.142 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.219 ms -rank = 0, Efermi = 0.072423132035 calculate fermi energy took 0.547 ms -rank = 0, --- Calculate rho: sum over local bands took 0.026 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.051 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.046 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.881 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.017 ms -rank = 0, D2D took 0.020 ms -rank = 0, Transfering density took 0.021 ms -rank = 0, Exc = -8.50716070563977 , local calculation time: 0.046 ms, Allreduce time: 0.185 ms, Total time: 0.231 ms -Etot = -26.749372667898 -Eband = -3.249953780570 -E1 = 23.227171822637 -E2 = -5.042854917220 -E3 = -9.720360788937 -Exc = -8.507160705640 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 1.113e-05, dEband = 1.177e-05 -rank = 0, Calculating/Estimating energy took 0.315 ms, Etot = -26.749372668, dEtot = 1.113e-05, dEband = 1.177e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.4163723742034, which took 0.021 ms - -iter_count = 72, r_2norm = 2.662e-05, tol*||rhs|| = 3.671e-05 - -Anderson update took 0.849 ms, out of which F'*F took 1.123 ms; b-Ax took 6.121 ms, out of which Lap took 6.102 ms -rank = 0, Mixing (+ precond) took 7.531 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070894, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.4474358225037, which took 0.005 ms - -iter_count = 168, r_2norm = 4.197e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 1.711 ms, out of which F'*F took 2.678 ms; b-Ax took 14.591 ms, out of which Lap took 14.544 ms -Solving Poisson took 17.030 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 83.096 ms, scf error = 8.766e-03 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.653423, lowerbound = -0.478018, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.296 ms -rank = 0, Distribute orbital to block cyclic format took 0.215 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.088 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.026 ms -rank = 0, Distribute data + matrix mult took 0.338 ms -rank = 0, finding HY took 1.952 ms -rank = 0, distributing HY into block cyclic form took 0.188 ms -rank = 0, finding Y'*HY took 0.100 ms -Total time for projection: 2.588 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.095 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.147 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.141 ms -Total time for subspace rotation: 0.194 ms -rank = 0, Efermi = 0.072489140098 calculate fermi energy took 0.631 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.051 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.985 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50724920311404 , local calculation time: 0.046 ms, Allreduce time: 0.187 ms, Total time: 0.233 ms -Etot = -26.749099992082 -Eband = -3.249578697429 -E1 = 23.226991678078 -E2 = -5.042962395023 -E3 = -9.720419545841 -Exc = -8.507249203114 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 6.817e-05, dEband = 9.377e-05 -rank = 0, Calculating/Estimating energy took 0.305 ms, Etot = -26.749099992, dEtot = 6.817e-05, dEband = 9.377e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.1275234076889, which took 0.011 ms - -iter_count = 72, r_2norm = 6.162e-06, tol*||rhs|| = 1.124e-05 - -Anderson update took 0.978 ms, out of which F'*F took 1.157 ms; b-Ax took 6.200 ms, out of which Lap took 6.181 ms -rank = 0, Mixing (+ precond) took 7.789 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070894, int_b + int_rho = 0.000e+00, checking this took 0.006 ms -2-norm of RHS = 493.4462841610874, which took 0.005 ms - -iter_count = 138, r_2norm = 3.761e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 1.616 ms, out of which F'*F took 2.192 ms; b-Ax took 12.121 ms, out of which Lap took 12.084 ms -Solving Poisson took 14.294 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.018 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms - -This SCF took 80.760 ms, scf error = 1.419e-03 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.652962, lowerbound = -0.477969, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.266 ms -rank = 0, Distribute orbital to block cyclic format took 0.216 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.089 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.322 ms -rank = 0, finding HY took 1.926 ms -rank = 0, distributing HY into block cyclic form took 0.187 ms -rank = 0, finding Y'*HY took 0.100 ms -Total time for projection: 2.544 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.090 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.162 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.141 ms -Total time for subspace rotation: 0.194 ms -rank = 0, Efermi = 0.072525188548 calculate fermi energy took 0.193 ms -rank = 0, --- Calculate rho: sum over local bands took 0.019 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.048 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.468 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.028 ms -rank = 0, D2D took 0.031 ms -rank = 0, Transfering density took 0.032 ms -rank = 0, Exc = -8.50707825437915 , local calculation time: 0.049 ms, Allreduce time: 0.676 ms, Total time: 0.725 ms -Etot = -26.748823181451 -Eband = -3.249153552552 -E1 = 23.226700453592 -E2 = -5.042807084051 -E3 = -9.720546798319 -Exc = -8.507078254379 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 6.920e-05, dEband = 1.063e-04 -rank = 0, Calculating/Estimating energy took 0.849 ms, Etot = -26.748823181, dEtot = 6.920e-05, dEband = 1.063e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0339741943999, which took 0.010 ms - -iter_count = 72, r_2norm = 2.729e-06, tol*||rhs|| = 2.996e-06 - -Anderson update took 0.689 ms, out of which F'*F took 1.240 ms; b-Ax took 6.313 ms, out of which Lap took 6.295 ms -rank = 0, Mixing (+ precond) took 7.657 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070894, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.4470544075029, which took 0.005 ms - -iter_count = 132, r_2norm = 4.285e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 1.491 ms, out of which F'*F took 1.974 ms; b-Ax took 11.356 ms, out of which Lap took 11.324 ms -Solving Poisson took 13.798 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.019 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.068 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.068 ms - -This SCF took 80.059 ms, scf error = 4.629e-04 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.652954, lowerbound = -0.477928, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.478 ms -rank = 0, Distribute orbital to block cyclic format took 0.204 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.091 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.311 ms -rank = 0, finding HY took 1.920 ms -rank = 0, distributing HY into block cyclic form took 0.181 ms -rank = 0, finding Y'*HY took 0.099 ms -Total time for projection: 2.522 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.078 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.150 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.193 ms -Total time for subspace rotation: 0.247 ms -rank = 0, Efermi = 0.072523679651 calculate fermi energy took 0.751 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.052 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.098 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.341 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.022 ms -rank = 0, D2D took 0.024 ms -rank = 0, Transfering density took 0.025 ms -rank = 0, Exc = -8.50710890396184 , local calculation time: 0.047 ms, Allreduce time: 0.008 ms, Total time: 0.055 ms -Etot = -26.748865427148 -Eband = -3.249193100103 -E1 = 23.226766389556 -E2 = -5.042783950682 -E3 = -9.720531947161 -Exc = -8.507108903962 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 1.056e-05, dEband = 9.887e-06 -rank = 0, Calculating/Estimating energy took 0.118 ms, Etot = -26.748865427, dEtot = 1.056e-05, dEband = 9.887e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0182095006454, which took 0.012 ms - -iter_count = 72, r_2norm = 8.436e-07, tol*||rhs|| = 1.606e-06 - -Anderson update took 0.705 ms, out of which F'*F took 1.190 ms; b-Ax took 6.331 ms, out of which Lap took 6.314 ms -rank = 0, Mixing (+ precond) took 7.658 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070893, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.4486299770047, which took 0.005 ms - -iter_count = 132, r_2norm = 4.228e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 1.328 ms, out of which F'*F took 2.350 ms; b-Ax took 11.665 ms, out of which Lap took 11.631 ms -Solving Poisson took 13.579 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 80.120 ms, scf error = 3.040e-04 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.652952, lowerbound = -0.477929, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.650 ms -rank = 0, Distribute orbital to block cyclic format took 0.198 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.095 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.309 ms -rank = 0, finding HY took 1.912 ms -rank = 0, distributing HY into block cyclic form took 0.196 ms -rank = 0, finding Y'*HY took 0.814 ms -Total time for projection: 3.259 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.110 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.162 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.176 ms -Total time for subspace rotation: 0.230 ms -rank = 0, Efermi = 0.072508030124 calculate fermi energy took 3.232 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.049 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 61.640 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50721012505607 , local calculation time: 0.047 ms, Allreduce time: 0.006 ms, Total time: 0.053 ms -Etot = -26.749020063807 -Eband = -3.249389131034 -E1 = 23.226966586174 -E2 = -5.042793329042 -E3 = -9.720464987548 -Exc = -8.507210125056 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 3.866e-05, dEband = 4.901e-05 -rank = 0, Calculating/Estimating energy took 0.117 ms, Etot = -26.749020064, dEtot = 3.866e-05, dEband = 4.901e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0059598790763, which took 0.011 ms - -iter_count = 66, r_2norm = 3.436e-07, tol*||rhs|| = 5.255e-07 - -Anderson update took 0.666 ms, out of which F'*F took 1.112 ms; b-Ax took 5.807 ms, out of which Lap took 5.783 ms -rank = 0, Mixing (+ precond) took 7.086 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070894, int_b + int_rho = 0.000e+00, checking this took 0.006 ms -2-norm of RHS = 493.4475971185123, which took 0.005 ms - -iter_count = 114, r_2norm = 3.912e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 1.120 ms, out of which F'*F took 1.879 ms; b-Ax took 10.072 ms, out of which Lap took 10.043 ms -Solving Poisson took 11.700 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 80.883 ms, scf error = 9.702e-05 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.652947, lowerbound = -0.477943, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.092 ms -rank = 0, Distribute orbital to block cyclic format took 0.198 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.103 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.319 ms -rank = 0, finding HY took 2.458 ms -rank = 0, distributing HY into block cyclic form took 0.219 ms -rank = 0, finding Y'*HY took 0.110 ms -Total time for projection: 3.139 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.145 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.072520623775 calculate fermi energy took 0.111 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.049 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.796 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50713446010789 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.748902198357 -Eband = -3.249223825969 -E1 = 23.226813082064 -E2 = -5.042770910052 -E3 = -9.720517806085 -Exc = -8.507134460108 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 2.947e-05, dEband = 4.133e-05 -rank = 0, Calculating/Estimating energy took 0.113 ms, Etot = -26.748902198, dEtot = 2.947e-05, dEband = 4.133e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0040241373369, which took 0.012 ms - -iter_count = 66, r_2norm = 3.033e-07, tol*||rhs|| = 3.548e-07 - -Anderson update took 0.620 ms, out of which F'*F took 1.125 ms; b-Ax took 6.108 ms, out of which Lap took 6.090 ms -rank = 0, Mixing (+ precond) took 7.369 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070894, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.4476994502355, which took 0.007 ms - -iter_count = 90, r_2norm = 3.223e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 0.866 ms, out of which F'*F took 1.552 ms; b-Ax took 7.801 ms, out of which Lap took 7.778 ms -Solving Poisson took 9.003 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.006 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 74.546 ms, scf error = 3.710e-05 -------------- -SCF iter 8 -------------- - - Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.652953, lowerbound = -0.477931, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.154 ms -rank = 0, Distribute orbital to block cyclic format took 0.210 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.104 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.355 ms -rank = 0, finding HY took 2.556 ms -rank = 0, distributing HY into block cyclic form took 0.177 ms -rank = 0, finding Y'*HY took 0.144 ms -Total time for projection: 3.241 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.089 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.139 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.197 ms -rank = 0, Efermi = 0.072518814439 calculate fermi energy took 0.114 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.050 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.954 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50714500943740 , local calculation time: 0.048 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.748919182696 -Eband = -3.249246876883 -E1 = 23.226832378729 -E2 = -5.042776422783 -E3 = -9.720509612593 -Exc = -8.507145009437 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 4.246e-06, dEband = 5.763e-06 -rank = 0, Calculating/Estimating energy took 0.300 ms, Etot = -26.748919183, dEtot = 4.246e-06, dEband = 5.763e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0007510473321, which took 0.018 ms - -iter_count = 72, r_2norm = 5.255e-08, tol*||rhs|| = 6.623e-08 - -Anderson update took 0.799 ms, out of which F'*F took 1.077 ms; b-Ax took 6.209 ms, out of which Lap took 6.191 ms -rank = 0, Mixing (+ precond) took 7.684 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070893, int_b + int_rho = -5.156e-15, checking this took 0.005 ms -2-norm of RHS = 493.4476833936504, which took 0.005 ms - -iter_count = 84, r_2norm = 2.319e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 0.798 ms, out of which F'*F took 1.443 ms; b-Ax took 7.272 ms, out of which Lap took 7.250 ms -Solving Poisson took 8.379 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms - -This SCF took 74.487 ms, scf error = 1.392e-05 -------------- -SCF iter 9 -------------- - - Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.652953, lowerbound = -0.477932, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 53.967 ms -rank = 0, Distribute orbital to block cyclic format took 0.205 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.096 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.706 ms -rank = 0, Distribute data + matrix mult took 1.035 ms -rank = 0, finding HY took 1.875 ms -rank = 0, distributing HY into block cyclic form took 0.182 ms -rank = 0, finding Y'*HY took 0.111 ms -Total time for projection: 3.213 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.143 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.143 ms -Total time for subspace rotation: 0.198 ms -rank = 0, Efermi = 0.072518961379 calculate fermi energy took 0.104 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.060 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.016 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.742 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50714451106120 , local calculation time: 0.048 ms, Allreduce time: 0.012 ms, Total time: 0.061 ms -Etot = -26.748918642151 -Eband = -3.249246078406 -E1 = 23.226831129543 -E2 = -5.042776887216 -E3 = -9.720509641038 -Exc = -8.507144511061 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 1.351e-07, dEband = 1.996e-07 -rank = 0, Calculating/Estimating energy took 0.109 ms, Etot = -26.748918642, dEtot = 1.351e-07, dEband = 1.996e-07 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0001404612881, which took 0.012 ms - -iter_count = 72, r_2norm = 1.209e-08, tol*||rhs|| = 1.239e-08 - -Anderson update took 0.634 ms, out of which F'*F took 1.070 ms; b-Ax took 6.391 ms, out of which Lap took 6.372 ms -rank = 0, Mixing (+ precond) took 7.663 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070893, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.4476903352086, which took 0.005 ms - -iter_count = 78, r_2norm = 2.393e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 0.731 ms, out of which F'*F took 1.247 ms; b-Ax took 6.755 ms, out of which Lap took 6.735 ms -Solving Poisson took 7.833 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.027 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.063 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.063 ms - -This SCF took 73.681 ms, scf error = 4.650e-06 -------------- -SCF iter 10 -------------- - - Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.652953, lowerbound = -0.477932, upperbound = 152.586144 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.449 ms -rank = 0, Distribute orbital to block cyclic format took 0.195 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.099 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.310 ms -rank = 0, finding HY took 1.952 ms -rank = 0, distributing HY into block cyclic form took 0.195 ms -rank = 0, finding Y'*HY took 0.100 ms -Total time for projection: 2.567 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.142 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.072518886995 calculate fermi energy took 0.111 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.067 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.012 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.595 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50714494687831 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.748919458003 -Eband = -3.249247432820 -E1 = 23.226832411200 -E2 = -5.042777051930 -E3 = -9.720509169047 -Exc = -8.507144946878 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 2.040e-07, dEband = 3.386e-07 -rank = 0, Calculating/Estimating energy took 0.109 ms, Etot = -26.748919458, dEtot = 2.040e-07, dEband = 3.386e-07 - -This SCF took 57.946 ms, scf error = 9.051e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999070894, int_rho = 15.99999999070894, int_b + int_rho = 0.000e+00, checking this took 0.008 ms -2-norm of RHS = 493.4476872658713, which took 0.006 ms - -iter_count = 66, r_2norm = 2.551e-06, tol*||rhs|| = 4.934e-06 - -Anderson update took 0.716 ms, out of which F'*F took 1.129 ms; b-Ax took 5.905 ms, out of which Lap took 5.888 ms -Solving Poisson took 6.960 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50714494687831 , local calculation time: 0.048 ms, Allreduce time: 0.007 ms, Total time: 0.055 ms -Etot = -26.748919955776 -Eband = -3.249247432820 -E1 = 23.226831803081 -E2 = -5.042776925034 -E3 = -9.720509406289 -Exc = -8.507144946878 -Esc = -52.982645710022 -Entropy = -0.000000000459 -dE = 1.244e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47793213248334, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47687318703701, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21972509329962, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21909675064610, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15440816426874, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15348665816896, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.01063971494723, occ[ 7] = 1.99999999995063 -lambda[ 8] = 0.02565788998098, occ[ 8] = 1.99999998146803 -lambda[ 9] = 0.27023328261634, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27258545433819, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43246143015148, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49301890842294, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.55089003388619, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55295315198811, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.425 ms, time for Allreduce/Reduce: 1.142 ms -Time for calculating local force components: 8.828 ms -Start Calculating nonlocal forces -force_nloc = - 0.06446474285928 -0.06766180162657 0.00064916730440 - -0.05828881735762 0.06085423486609 0.00136061611805 - 0.01008511302500 -0.01032237489080 0.00690231313694 - -0.01156671600856 0.01183439504688 0.01029011742705 -force_loc = - -0.05290372802398 0.05374901606113 -0.00262251227974 - 0.05140682591920 -0.05209507347319 -0.00261595644137 - -0.00434160753604 0.00271463850790 -0.00519875904278 - 0.00112305088012 0.00094376642627 -0.00818324590096 -Time for calculating nonlocal force components: 1.203 ms -forces_xc: - 0.00012420653387 0.00227592753994 -0.00012925576250 - -0.00009970507191 -0.00193171773517 -0.00012089186924 - 0.00008064305938 0.00049907750833 -0.00007078268105 - -0.00009993953350 -0.00086017028160 -0.00025796148423 -Time for calculating XC forces components: 34.053 ms - Cartesian force = - -0.00222778161200 -0.01243263299402 -0.00210331286899 - 0.00177724746683 0.00709745104713 -0.00137694432370 - -0.00178380525030 -0.00721052059571 0.00163205928196 - 0.00223433939548 0.01254570254260 0.00184819791072 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.338 ms, time for Allreduce/Reduce: 8.240 ms -NLCC XC contribution to stress (GPa): - 136.291843008144923 -0.013820331007808 -0.000038270634867 - -0.013820331007808 135.470959658568319 -0.000206771249513 - -0.000038270634867 -0.000206771249513 133.263991486833561 - -XC contribution to stress (GPa): - 261.792288456732706 -0.013820331007808 -0.000038270634867 - -0.013820331007808 260.971405107156102 -0.000206771249513 - -0.000038270634867 -0.000206771249513 258.764436935421315 -Time for calculating exchange-correlation stress components: 35.487 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.380 ms, time for Allreduce/Reduce: 16.770 ms - -Electrostatics contribution to stress (GPa): - 829.383180271194078 0.617533271981177 -0.001284066874246 - 0.617533271981177 792.043315944644291 0.014145616376963 - -0.001284066874246 0.014145616376963 926.040147297172666 -Time for calculating local stress components: 66.414 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 165.956383695089386 0.007352574775056 0.001631126876171 - 0.007352574775056 155.757135073183775 -0.002527044452488 - 0.001631126876171 -0.002527044452488 160.773996946121684 - -Kinetic contribution to stress (GPa): - -1268.471577722925076 -0.363043728283575 0.001391549335274 - -0.363043728283575 -1188.430264498331326 0.000590803216739 - 0.001391549335274 0.000590803216739 -1343.266716903140377 -Time for calculating nonlocal+kinetic stress components: 2.582 ms - -Electronic contribution to stress (GPa): - -11.339725299908999 0.248021787464850 0.001700338702331 - 0.248021787464850 20.341591626652917 0.012002603891701 - 0.001700338702331 0.012002603891701 2.311864275575125 -Time taken by MDSTEP 2: 0.972 s. -:MDSTEP: 3 -Start ground-state calculation. - -Computing nearest neighbor distance (2.698 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.007 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999900660, sum_int_rho = 15.9601739578645 -PosCharge = 15.999999990066, NegCharge = -15.960173957864, scal_fac = 1.002495338228 -After scaling, int_rho = 15.9999999900660, PosCharge + NegCharge - NetCharge = 3.553e-15 ---Calculate Vref took 0.587 ms ---Calculate rho_guess took 4.032 ms - - integral of b = -15.9999999900660, - int{b} + Nelectron + NetCharge = 9.934e-09, - Esc = -52.9818854199424, - MPI_Reduce took 2.241 ms - -Calculating b & b_ref took 12.713 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.375 ms - -Finding nonlocal influencing atoms in psi-domain took 0.377 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.002 ms - -Calculating nonlocal projectors in psi-domain took 0.016 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.201 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.202 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.001 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.006 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.006 ms -2-norm of RHS = 493.2703729858193, which took 0.008 ms - -iter_count = 192, r_2norm = 4.753e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 1.759 ms, out of which F'*F took 3.284 ms; b-Ax took 16.565 ms, out of which Lap took 16.515 ms -Solving Poisson took 18.921 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.055 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.022 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.060 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.031 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.008 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.272 ms - Lanczos iter 31, eigmin = -0.465249004, eigmax = 151.075173945, err_eigmin = 1.298e-03, err_eigmax = 9.745e-03 -rank = 0, Lanczos took 8.020 ms, eigmin = -0.465249003673, eigmax = 152.585925684072 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.652953, lowerbound = -0.565249, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.331 ms -rank = 0, Distribute orbital to block cyclic format took 0.198 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.091 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.011 ms -rank = 0, Distribute data + matrix mult took 0.310 ms -rank = 0, finding HY took 1.952 ms -rank = 0, distributing HY into block cyclic form took 0.186 ms -rank = 0, finding Y'*HY took 0.102 ms -Total time for projection: 2.567 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.050 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.151 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.200 ms -rank = 0, Efermi = 0.071758654569 calculate fermi energy took 1.078 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.046 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.019 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 66.510 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50719954751042 , local calculation time: 0.047 ms, Allreduce time: 0.007 ms, Total time: 0.054 ms -Etot = -26.748847910591 -Eband = -3.249683275461 -E1 = 23.225994754260 -E2 = -5.043373397523 -E3 = -9.720552181029 -Exc = -8.507199547510 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 1.784e-05, dEband = 1.090e-04 -rank = 0, Calculating/Estimating energy took 0.113 ms, Etot = -26.748847911, dEtot = 1.784e-05, dEband = 1.090e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 2.6603171503225, which took 0.015 ms - -iter_count = 66, r_2norm = 1.398e-04, tol*||rhs|| = 2.346e-04 - -Anderson update took 0.610 ms, out of which F'*F took 1.194 ms; b-Ax took 5.866 ms, out of which Lap took 5.848 ms -rank = 0, Mixing (+ precond) took 7.066 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.006 ms -2-norm of RHS = 493.2716084091076, which took 0.005 ms - -iter_count = 156, r_2norm = 3.933e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 1.536 ms, out of which F'*F took 2.382 ms; b-Ax took 13.723 ms, out of which Lap took 13.680 ms -Solving Poisson took 15.759 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.018 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 89.783 ms, scf error = 1.321e-02 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.652725, lowerbound = -0.477890, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.039 ms -rank = 0, Distribute orbital to block cyclic format took 0.209 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.091 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.317 ms -rank = 0, finding HY took 1.917 ms -rank = 0, distributing HY into block cyclic form took 0.190 ms -rank = 0, finding Y'*HY took 0.103 ms -Total time for projection: 2.537 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.090 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.164 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.199 ms -rank = 0, Efermi = 0.071778618574 calculate fermi energy took 0.238 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.051 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.288 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50733156022344 , local calculation time: 0.049 ms, Allreduce time: 0.578 ms, Total time: 0.627 ms -Etot = -26.748654703045 -Eband = -3.249558559747 -E1 = 23.226022888418 -E2 = -5.043605192294 -E3 = -9.720492756645 -Exc = -8.507331560223 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 4.830e-05, dEband = 3.118e-05 -rank = 0, Calculating/Estimating energy took 0.688 ms, Etot = -26.748654703, dEtot = 4.830e-05, dEband = 3.118e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.4102448022858, which took 0.009 ms - -iter_count = 72, r_2norm = 2.650e-05, tol*||rhs|| = 3.617e-05 - -Anderson update took 0.776 ms, out of which F'*F took 1.220 ms; b-Ax took 6.351 ms, out of which Lap took 6.331 ms -rank = 0, Mixing (+ precond) took 7.667 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.2731139737554, which took 0.005 ms - -iter_count = 168, r_2norm = 4.203e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 2.246 ms, out of which F'*F took 2.570 ms; b-Ax took 14.717 ms, out of which Lap took 14.671 ms -Solving Poisson took 17.557 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 83.546 ms, scf error = 8.627e-03 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.652502, lowerbound = -0.477855, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.172 ms -rank = 0, Distribute orbital to block cyclic format took 0.197 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.106 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.319 ms -rank = 0, finding HY took 1.958 ms -rank = 0, distributing HY into block cyclic form took 0.195 ms -rank = 0, finding Y'*HY took 0.153 ms -Total time for projection: 2.634 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.080 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.040 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.147 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.146 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.071864970330 calculate fermi energy took 2.359 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.048 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 59.620 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.021 ms -rank = 0, Exc = -8.50731235227157 , local calculation time: 0.047 ms, Allreduce time: 0.006 ms, Total time: 0.053 ms -Etot = -26.748245526842 -Eband = -3.249072352542 -E1 = 23.225751243499 -E2 = -5.043673461446 -E3 = -9.720599893458 -Exc = -8.507312352272 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 1.023e-04, dEband = 1.216e-04 -rank = 0, Calculating/Estimating energy took 0.113 ms, Etot = -26.748245527, dEtot = 1.023e-04, dEband = 1.216e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.1177839632272, which took 0.009 ms - -iter_count = 72, r_2norm = 5.835e-06, tol*||rhs|| = 1.039e-05 - -Anderson update took 0.518 ms, out of which F'*F took 1.480 ms; b-Ax took 6.512 ms, out of which Lap took 6.494 ms -rank = 0, Mixing (+ precond) took 7.601 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.2731830300544, which took 0.005 ms - -iter_count = 138, r_2norm = 3.786e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 1.082 ms, out of which F'*F took 2.378 ms; b-Ax took 11.991 ms, out of which Lap took 11.949 ms -Solving Poisson took 13.586 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.018 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.054 ms - -This SCF took 81.235 ms, scf error = 1.403e-03 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.652383, lowerbound = -0.477795, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 53.976 ms -rank = 0, Distribute orbital to block cyclic format took 0.219 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.092 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.014 ms -rank = 0, Distribute data + matrix mult took 0.334 ms -rank = 0, finding HY took 1.917 ms -rank = 0, distributing HY into block cyclic form took 0.180 ms -rank = 0, finding Y'*HY took 0.784 ms -Total time for projection: 3.245 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.108 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.052 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.169 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.181 ms -Total time for subspace rotation: 0.233 ms -rank = 0, Efermi = 0.071886419971 calculate fermi energy took 0.113 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.046 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.017 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.845 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50723210151660 , local calculation time: 0.049 ms, Allreduce time: 0.007 ms, Total time: 0.055 ms -Etot = -26.748117690420 -Eband = -3.248885289388 -E1 = 23.225667252226 -E2 = -5.043564392720 -E3 = -9.720653475971 -Exc = -8.507232101517 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 3.196e-05, dEband = 4.677e-05 -rank = 0, Calculating/Estimating energy took 0.106 ms, Etot = -26.748117690, dEtot = 3.196e-05, dEband = 4.677e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0329921400979, which took 0.014 ms - -iter_count = 72, r_2norm = 2.740e-06, tol*||rhs|| = 2.909e-06 - -Anderson update took 0.630 ms, out of which F'*F took 1.278 ms; b-Ax took 6.320 ms, out of which Lap took 6.301 ms -rank = 0, Mixing (+ precond) took 7.507 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -7.734e-15, checking this took 0.005 ms -2-norm of RHS = 493.2736751955414, which took 0.005 ms - -iter_count = 126, r_2norm = 4.627e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 1.027 ms, out of which F'*F took 1.973 ms; b-Ax took 10.712 ms, out of which Lap took 10.681 ms -Solving Poisson took 12.165 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.058 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.058 ms - -This SCF took 77.996 ms, scf error = 4.378e-04 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.652393, lowerbound = -0.477761, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.962 ms -rank = 0, Distribute orbital to block cyclic format took 0.204 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.096 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.317 ms -rank = 0, finding HY took 1.886 ms -rank = 0, distributing HY into block cyclic form took 0.786 ms -rank = 0, finding Y'*HY took 0.139 ms -Total time for projection: 3.159 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.094 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.146 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.149 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.071886535907 calculate fermi energy took 0.124 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.046 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.696 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50724703812381 , local calculation time: 0.049 ms, Allreduce time: 0.087 ms, Total time: 0.136 ms -Etot = -26.748138924929 -Eband = -3.248909181496 -E1 = 23.225708318210 -E2 = -5.043549281361 -E3 = -9.720645115552 -Exc = -8.507247038124 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 5.309e-06, dEband = 5.973e-06 -rank = 0, Calculating/Estimating energy took 0.239 ms, Etot = -26.748138925, dEtot = 5.309e-06, dEband = 5.973e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0154500218677, which took 0.010 ms - -iter_count = 66, r_2norm = 1.243e-06, tol*||rhs|| = 1.362e-06 - -Anderson update took 0.607 ms, out of which F'*F took 1.126 ms; b-Ax took 5.820 ms, out of which Lap took 5.800 ms -rank = 0, Mixing (+ precond) took 6.960 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.2744944008431, which took 0.005 ms - -iter_count = 132, r_2norm = 4.225e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 1.323 ms, out of which F'*F took 1.987 ms; b-Ax took 11.530 ms, out of which Lap took 11.497 ms -Solving Poisson took 13.322 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 79.491 ms, scf error = 3.067e-04 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.652391, lowerbound = -0.477761, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.153 ms -rank = 0, Distribute orbital to block cyclic format took 0.206 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.095 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.021 ms -rank = 0, Distribute data + matrix mult took 0.350 ms -rank = 0, finding HY took 1.901 ms -rank = 0, distributing HY into block cyclic form took 0.795 ms -rank = 0, finding Y'*HY took 0.147 ms -Total time for projection: 3.202 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.004 ms -Total time for solving generalized eigenvalue problem: 0.142 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.200 ms -rank = 0, Efermi = 0.071878637498 calculate fermi energy took 0.132 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.046 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.016 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.934 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.017 ms -rank = 0, D2D took 0.020 ms -rank = 0, Transfering density took 0.021 ms -rank = 0, Exc = -8.50729620933571 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.748215986980 -Eband = -3.249010622298 -E1 = 23.225813030849 -E2 = -5.043553457582 -E3 = -9.720609776654 -Exc = -8.507296209336 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 1.927e-05, dEband = 2.536e-05 -rank = 0, Calculating/Estimating energy took 0.103 ms, Etot = -26.748215987, dEtot = 1.927e-05, dEband = 2.536e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0056729133584, which took 0.018 ms - -iter_count = 66, r_2norm = 3.907e-07, tol*||rhs|| = 5.002e-07 - -Anderson update took 0.657 ms, out of which F'*F took 1.085 ms; b-Ax took 5.790 ms, out of which Lap took 5.772 ms -rank = 0, Mixing (+ precond) took 7.190 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.006 ms -2-norm of RHS = 493.2739965334405, which took 0.005 ms - -iter_count = 114, r_2norm = 4.297e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 0.995 ms, out of which F'*F took 2.047 ms; b-Ax took 10.043 ms, out of which Lap took 10.011 ms -Solving Poisson took 11.503 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.022 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.053 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.053 ms - -This SCF took 77.067 ms, scf error = 9.293e-05 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.652385, lowerbound = -0.477770, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 53.998 ms -rank = 0, Distribute orbital to block cyclic format took 0.207 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.089 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.669 ms -rank = 0, Distribute data + matrix mult took 0.973 ms -rank = 0, finding HY took 1.901 ms -rank = 0, distributing HY into block cyclic form took 0.189 ms -rank = 0, finding Y'*HY took 0.098 ms -Total time for projection: 3.171 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.046 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.146 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.148 ms -Total time for subspace rotation: 0.200 ms -rank = 0, Efermi = 0.071885154446 calculate fermi energy took 0.116 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.048 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.760 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50726051995268 , local calculation time: 0.049 ms, Allreduce time: 0.037 ms, Total time: 0.086 ms -Etot = -26.748161012728 -Eband = -3.248932920117 -E1 = 23.225740200612 -E2 = -5.043543828892 -E3 = -9.720633818270 -Exc = -8.507260519953 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 1.374e-05, dEband = 1.943e-05 -rank = 0, Calculating/Estimating energy took 0.151 ms, Etot = -26.748161013, dEtot = 1.374e-05, dEband = 1.943e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0037474428388, which took 0.008 ms - -iter_count = 72, r_2norm = 1.925e-07, tol*||rhs|| = 3.304e-07 - -Anderson update took 0.625 ms, out of which F'*F took 1.338 ms; b-Ax took 6.340 ms, out of which Lap took 6.322 ms -rank = 0, Mixing (+ precond) took 7.557 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.2739974498106, which took 0.005 ms - -iter_count = 90, r_2norm = 3.547e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 1.007 ms, out of which F'*F took 1.410 ms; b-Ax took 7.835 ms, out of which Lap took 7.814 ms -Solving Poisson took 9.210 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 75.047 ms, scf error = 3.704e-05 -------------- -SCF iter 8 -------------- - - Chebfilt 8, in Chebyshev filtering, lambda_cutoff = 0.652391, lowerbound = -0.477761, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.158 ms -rank = 0, Distribute orbital to block cyclic format took 0.202 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.092 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.311 ms -rank = 0, finding HY took 1.942 ms -rank = 0, distributing HY into block cyclic form took 0.181 ms -rank = 0, finding Y'*HY took 0.101 ms -Total time for projection: 2.546 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.051 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.151 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.199 ms -rank = 0, Efermi = 0.071884657122 calculate fermi energy took 0.304 ms -rank = 0, --- Calculate rho: sum over local bands took 0.020 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.042 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.475 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.021 ms -rank = 0, D2D took 0.024 ms -rank = 0, Transfering density took 0.025 ms -rank = 0, Exc = -8.50726340340681 , local calculation time: 0.049 ms, Allreduce time: 0.057 ms, Total time: 0.106 ms -Etot = -26.748166042873 -Eband = -3.248938126447 -E1 = 23.225743567606 -E2 = -5.043546352251 -E3 = -9.720630987556 -Exc = -8.507263403407 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 1.258e-06, dEband = 1.302e-06 -rank = 0, Calculating/Estimating energy took 0.297 ms, Etot = -26.748166043, dEtot = 1.258e-06, dEband = 1.302e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0007528503669, which took 0.008 ms - -iter_count = 72, r_2norm = 5.500e-08, tol*||rhs|| = 6.638e-08 - -Anderson update took 0.566 ms, out of which F'*F took 1.412 ms; b-Ax took 6.458 ms, out of which Lap took 6.439 ms -rank = 0, Mixing (+ precond) took 7.591 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -5.156e-15, checking this took 0.005 ms -2-norm of RHS = 493.2740094763089, which took 0.005 ms - -iter_count = 84, r_2norm = 2.292e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 0.871 ms, out of which F'*F took 1.269 ms; b-Ax took 7.068 ms, out of which Lap took 7.045 ms -Solving Poisson took 8.375 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.026 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.018 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 74.007 ms, scf error = 1.309e-05 -------------- -SCF iter 9 -------------- - - Chebfilt 9, in Chebyshev filtering, lambda_cutoff = 0.652391, lowerbound = -0.477761, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.084 ms -rank = 0, Distribute orbital to block cyclic format took 0.207 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.093 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.317 ms -rank = 0, finding HY took 1.917 ms -rank = 0, distributing HY into block cyclic form took 0.186 ms -rank = 0, finding Y'*HY took 0.101 ms -Total time for projection: 2.530 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.099 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.149 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.148 ms -Total time for subspace rotation: 0.200 ms -rank = 0, Efermi = 0.071884598708 calculate fermi energy took 0.496 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.056 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.572 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50726452608634 , local calculation time: 0.047 ms, Allreduce time: 0.007 ms, Total time: 0.054 ms -Etot = -26.748167927612 -Eband = -3.248939931623 -E1 = 23.225745309842 -E2 = -5.043546607646 -E3 = -9.720630033040 -Exc = -8.507264526086 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 4.712e-07, dEband = 4.513e-07 -rank = 0, Calculating/Estimating energy took 0.112 ms, Etot = -26.748167928, dEtot = 4.712e-07, dEband = 4.513e-07 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0001483666534, which took 0.010 ms - -iter_count = 72, r_2norm = 1.299e-08, tol*||rhs|| = 1.308e-08 - -Anderson update took 0.630 ms, out of which F'*F took 1.238 ms; b-Ax took 6.516 ms, out of which Lap took 6.497 ms -rank = 0, Mixing (+ precond) took 7.824 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.2740112973518, which took 0.005 ms - -iter_count = 72, r_2norm = 4.850e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 0.726 ms, out of which F'*F took 1.197 ms; b-Ax took 6.258 ms, out of which Lap took 6.238 ms -Solving Poisson took 7.283 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.007 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 73.070 ms, scf error = 4.618e-06 -------------- -SCF iter 10 -------------- - - Chebfilt 10, in Chebyshev filtering, lambda_cutoff = 0.652391, lowerbound = -0.477761, upperbound = 152.585926 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.449 ms -rank = 0, Distribute orbital to block cyclic format took 0.204 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.088 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.311 ms -rank = 0, finding HY took 1.918 ms -rank = 0, distributing HY into block cyclic form took 0.179 ms -rank = 0, finding Y'*HY took 0.103 ms -Total time for projection: 2.521 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.095 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.145 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.142 ms -Total time for subspace rotation: 0.196 ms -rank = 0, Efermi = 0.071884660715 calculate fermi energy took 0.145 ms -rank = 0, --- Calculate rho: sum over local bands took 0.027 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.049 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.016 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.575 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.017 ms -rank = 0, D2D took 0.019 ms -rank = 0, Transfering density took 0.020 ms -rank = 0, Exc = -8.50726448701858 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.056 ms -Etot = -26.748167941916 -Eband = -3.248939622387 -E1 = 23.225745385572 -E2 = -5.043546220127 -E3 = -9.720629982223 -Exc = -8.507264487019 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 3.576e-09, dEband = 7.731e-08 -rank = 0, Calculating/Estimating energy took 0.104 ms, Etot = -26.748167942, dEtot = 3.576e-09, dEband = 7.731e-08 - -This SCF took 57.812 ms, scf error = 9.442e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999999006602, int_rho = 15.99999999006601, int_b + int_rho = -2.578e-15, checking this took 0.007 ms -2-norm of RHS = 493.2740109873707, which took 0.005 ms - -iter_count = 66, r_2norm = 2.515e-06, tol*||rhs|| = 4.933e-06 - -Anderson update took 0.769 ms, out of which F'*F took 1.058 ms; b-Ax took 5.879 ms, out of which Lap took 5.862 ms -Solving Poisson took 6.942 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50726448701858 , local calculation time: 0.048 ms, Allreduce time: 0.007 ms, Total time: 0.055 ms -Etot = -26.748168592482 -Eband = -3.248939622387 -E1 = 23.225744833137 -E2 = -5.043545913228 -E3 = -9.720630190989 -Exc = -8.507264487019 -Esc = -52.981885419942 -Entropy = -0.000000000489 -dE = 1.626e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47776028993306, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47666709099421, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21941751994171, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21847549183840, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15547722296268, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15392329118709, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.01016554370436, occ[ 7] = 1.99999999994741 -lambda[ 8] = 0.02519310462816, occ[ 8] = 1.99999998018620 -lambda[ 9] = 0.27099815529660, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27431308322461, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43265923523707, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49223174100500, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.54689330234028, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55239128441125, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.422 ms, time for Allreduce/Reduce: 6.004 ms -Time for calculating local force components: 13.748 ms -Start Calculating nonlocal forces -force_nloc = - 0.07314146657057 -0.07921918287429 0.00182397452158 - -0.06046611902377 0.06546767955537 0.00214034692068 - 0.01079759967891 -0.01126174373604 0.01362250682768 - -0.01383415850283 0.01427598966535 0.02059999432790 -force_loc = - -0.05497559923706 0.05656556735352 -0.00573884225397 - 0.05189601032457 -0.05323640698786 -0.00465998854011 - -0.00335146115550 0.00018009620038 -0.01043206736961 - -0.00324869028883 0.00726064757920 -0.01619681264277 -Time for calculating nonlocal force components: 1.191 ms -forces_xc: - 0.00023551788191 0.00281229999010 -0.00027699243195 - -0.00019426517371 -0.00211312399522 -0.00022064560376 - 0.00015663416933 0.00069056810717 -0.00019822697158 - -0.00018721642711 -0.00142226423304 -0.00045335947171 -Time for calculating XC forces components: 33.841 ms - Cartesian force = - -0.00425282169839 -0.02075733240376 -0.00419433199243 - 0.00346630730157 0.00989406609887 -0.00274275905129 - -0.00347946623594 -0.01000894714128 0.00298974065839 - 0.00426598063276 0.02087221344617 0.00394735038532 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.364 ms, time for Allreduce/Reduce: 8.443 ms -NLCC XC contribution to stress (GPa): - 136.257320801116720 -0.027230168035431 -0.000142572487666 - -0.027230168035431 135.518095273833353 -0.000972909422322 - -0.000142572487666 -0.000972909422322 133.264788632279874 - -XC contribution to stress (GPa): - 261.757894976770160 -0.027230168035431 -0.000142572487666 - -0.027230168035431 261.018669449486822 -0.000972909422322 - -0.000142572487666 -0.000972909422322 258.765362807933286 -Time for calculating exchange-correlation stress components: 35.683 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.331 ms, time for Allreduce/Reduce: 18.050 ms - -Electrostatics contribution to stress (GPa): - 831.506575568328799 1.213549871208169 -0.000976379565833 - 1.213549871208169 790.052528859567019 0.047565319004224 - -0.000976379565833 0.047565319004224 926.043947437170573 -Time for calculating local stress components: 67.921 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 166.083196329851773 0.018084706273323 0.002885679350006 - 0.018084706273323 155.739725173816453 -0.010082501917426 - 0.002885679350006 -0.010082501917426 160.675487194153561 - -Kinetic contribution to stress (GPa): - -1270.171885019123238 -0.724044948964996 0.004494198834524 - -0.724044948964996 -1187.241457112530270 0.008324452726519 - 0.004494198834524 0.008324452726519 -1343.168100768954218 -Time for calculating nonlocal+kinetic stress components: 2.527 ms - -Electronic contribution to stress (GPa): - -10.824218144172546 0.480359460481064 0.006260926131031 - 0.480359460481064 19.569466370339896 0.044834360390994 - 0.006260926131031 0.044834360390994 2.316696670303074 -Time taken by MDSTEP 3: 0.969 s. -:MDSTEP: 4 -Start ground-state calculation. - -Computing nearest neighbor distance (2.678 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.006 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999897219, sum_int_rho = 15.9601744738281 -PosCharge = 15.999999989722, NegCharge = -15.960174473828, scal_fac = 1.002495305798 -After scaling, int_rho = 15.9999999897219, PosCharge + NegCharge - NetCharge = -3.553e-15 ---Calculate Vref took 0.587 ms ---Calculate rho_guess took 4.007 ms - - integral of b = -15.9999999897219, - int{b} + Nelectron + NetCharge = 1.028e-08, - Esc = -52.9811430946503, - MPI_Reduce took 0.019 ms - -Calculating b & b_ref took 10.419 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.381 ms - -Finding nonlocal influencing atoms in psi-domain took 0.382 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.002 ms - -Calculating nonlocal projectors in psi-domain took 0.015 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.196 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.197 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.001 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.006 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Using charge extrapolation for density guess -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 0.000e+00, checking this took 0.006 ms -2-norm of RHS = 493.1077001992431, which took 0.005 ms - -iter_count = 168, r_2norm = 4.167e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 2.133 ms, out of which F'*F took 2.803 ms; b-Ax took 14.823 ms, out of which Lap took 14.781 ms -Solving Poisson took 17.584 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.054 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.059 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.028 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.008 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.264 ms - Lanczos iter 31, eigmin = -0.464900141, eigmax = 151.078828353, err_eigmin = 1.301e-03, err_eigmax = 9.627e-03 -rank = 0, Lanczos took 7.740 ms, eigmin = -0.464900140649, eigmax = 152.589616636431 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.652391, lowerbound = -0.564900, upperbound = 152.589617 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 53.918 ms -rank = 0, Distribute orbital to block cyclic format took 0.201 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.089 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.307 ms -rank = 0, finding HY took 1.918 ms -rank = 0, distributing HY into block cyclic form took 0.180 ms -rank = 0, finding Y'*HY took 0.099 ms -Total time for projection: 2.538 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.079 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.004 ms -Total time for solving generalized eigenvalue problem: 0.129 ms -rank = 0, subspace rotation using ScaLAPACK took 0.060 ms -rank = 0, Distributing orbital back into band + domain format took 0.144 ms -Total time for subspace rotation: 0.208 ms -rank = 0, Efermi = 0.071341096299 calculate fermi energy took 1.640 ms -rank = 0, --- Calculate rho: sum over local bands took 0.019 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.051 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.014 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 66.313 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50743691234321 , local calculation time: 0.047 ms, Allreduce time: 0.040 ms, Total time: 0.087 ms -Etot = -26.747237258820 -Eband = -3.248683669948 -E1 = 23.224681010346 -E2 = -5.044562921840 -E3 = -9.720782486441 -Exc = -8.507436912343 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 2.326e-04, dEband = 6.399e-05 -rank = 0, Calculating/Estimating energy took 0.135 ms, Etot = -26.747237259, dEtot = 2.326e-04, dEband = 6.399e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.1485424870882, which took 0.009 ms - -iter_count = 48, r_2norm = 7.584e-06, tol*||rhs|| = 1.310e-05 - -Anderson update took 0.567 ms, out of which F'*F took 0.902 ms; b-Ax took 4.345 ms, out of which Lap took 4.333 ms -rank = 0, Mixing (+ precond) took 5.293 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 5.156e-15, checking this took 0.005 ms -2-norm of RHS = 493.1078644278472, which took 0.005 ms - -iter_count = 90, r_2norm = 3.653e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 0.959 ms, out of which F'*F took 1.314 ms; b-Ax took 7.504 ms, out of which Lap took 7.481 ms -Solving Poisson took 8.815 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.023 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.018 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.053 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.053 ms - -This SCF took 80.872 ms, scf error = 1.546e-04 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.651774, lowerbound = -0.477624, upperbound = 152.589617 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 53.937 ms -rank = 0, Distribute orbital to block cyclic format took 0.221 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.096 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.334 ms -rank = 0, finding HY took 1.952 ms -rank = 0, distributing HY into block cyclic form took 0.180 ms -rank = 0, finding Y'*HY took 0.894 ms -Total time for projection: 3.402 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.113 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.051 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.173 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.191 ms -Total time for subspace rotation: 0.245 ms -rank = 0, Efermi = 0.071342604478 calculate fermi energy took 0.109 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.055 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.013 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.978 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.020 ms -rank = 0, D2D took 0.023 ms -rank = 0, Transfering density took 0.024 ms -rank = 0, Exc = -8.50744975453238 , local calculation time: 0.048 ms, Allreduce time: 0.041 ms, Total time: 0.089 ms -Etot = -26.747252001963 -Eband = -3.248656783688 -E1 = 23.224696754565 -E2 = -5.044513083941 -E3 = -9.720787792907 -Exc = -8.507449754532 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 3.686e-06, dEband = 6.722e-06 -rank = 0, Calculating/Estimating energy took 0.220 ms, Etot = -26.747252002, dEtot = 3.686e-06, dEband = 6.722e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0929835520401, which took 0.009 ms - -iter_count = 48, r_2norm = 4.485e-06, tol*||rhs|| = 8.199e-06 - -Anderson update took 0.420 ms, out of which F'*F took 0.841 ms; b-Ax took 4.165 ms, out of which Lap took 4.153 ms -rank = 0, Mixing (+ precond) took 5.085 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.1078315398901, which took 0.005 ms - -iter_count = 72, r_2norm = 4.754e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 0.666 ms, out of which F'*F took 1.178 ms; b-Ax took 6.167 ms, out of which Lap took 6.150 ms -Solving Poisson took 7.136 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms - -This SCF took 70.729 ms, scf error = 9.394e-05 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.651741, lowerbound = -0.477622, upperbound = 152.589617 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 56.103 ms -rank = 0, Distribute orbital to block cyclic format took 0.201 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.092 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.309 ms -rank = 0, finding HY took 1.899 ms -rank = 0, distributing HY into block cyclic form took 0.784 ms -rank = 0, finding Y'*HY took 0.142 ms -Total time for projection: 3.167 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.093 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.004 ms -Total time for solving generalized eigenvalue problem: 0.143 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.152 ms -Total time for subspace rotation: 0.205 ms -rank = 0, Efermi = 0.071345621057 calculate fermi energy took 1.332 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.054 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 61.063 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.017 ms -rank = 0, D2D took 0.020 ms -rank = 0, Transfering density took 0.021 ms -rank = 0, Exc = -8.50743032406287 , local calculation time: 0.047 ms, Allreduce time: 0.006 ms, Total time: 0.053 ms -Etot = -26.747227072055 -Eband = -3.248615875520 -E1 = 23.224690454698 -E2 = -5.044474841689 -E3 = -9.720796926297 -Exc = -8.507430324063 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 6.232e-06, dEband = 1.023e-05 -rank = 0, Calculating/Estimating energy took 0.101 ms, Etot = -26.747227072, dEtot = 6.232e-06, dEband = 1.023e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0154842545859, which took 0.012 ms - -iter_count = 54, r_2norm = 9.828e-07, tol*||rhs|| = 1.365e-06 - -Anderson update took 0.462 ms, out of which F'*F took 0.984 ms; b-Ax took 4.885 ms, out of which Lap took 4.872 ms -rank = 0, Mixing (+ precond) took 5.878 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 5.156e-15, checking this took 0.005 ms -2-norm of RHS = 493.1080082137812, which took 0.005 ms - -iter_count = 90, r_2norm = 3.889e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 0.893 ms, out of which F'*F took 1.549 ms; b-Ax took 7.764 ms, out of which Lap took 7.739 ms -Solving Poisson took 9.033 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.009 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.018 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 76.429 ms, scf error = 5.899e-05 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.651727, lowerbound = -0.477620, upperbound = 152.589617 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 55.401 ms -rank = 0, Distribute orbital to block cyclic format took 0.202 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.114 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.333 ms -rank = 0, finding HY took 1.895 ms -rank = 0, distributing HY into block cyclic form took 0.738 ms -rank = 0, finding Y'*HY took 0.139 ms -Total time for projection: 3.117 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.141 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.147 ms -Total time for subspace rotation: 0.200 ms -rank = 0, Efermi = 0.071347885407 calculate fermi energy took 0.120 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.050 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 59.090 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50741766313724 , local calculation time: 0.048 ms, Allreduce time: 0.012 ms, Total time: 0.060 ms -Etot = -26.747214316838 -Eband = -3.248584558815 -E1 = 23.224709226739 -E2 = -5.044421458445 -E3 = -9.720800315085 -Exc = -8.507417663137 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 3.189e-06, dEband = 7.829e-06 -rank = 0, Calculating/Estimating energy took 0.107 ms, Etot = -26.747214317, dEtot = 3.189e-06, dEband = 7.829e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0024024524016, which took 0.009 ms - -iter_count = 60, r_2norm = 9.609e-08, tol*||rhs|| = 2.118e-07 - -Anderson update took 0.567 ms, out of which F'*F took 0.929 ms; b-Ax took 5.224 ms, out of which Lap took 5.208 ms -rank = 0, Mixing (+ precond) took 6.779 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 2.578e-15, checking this took 0.005 ms -2-norm of RHS = 493.1081527426031, which took 0.005 ms - -iter_count = 54, r_2norm = 3.778e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 0.484 ms, out of which F'*F took 0.966 ms; b-Ax took 4.770 ms, out of which Lap took 4.755 ms -Solving Poisson took 5.505 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.023 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms - -This SCF took 71.726 ms, scf error = 1.226e-05 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.651719, lowerbound = -0.477618, upperbound = 152.589617 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.026 ms -rank = 0, Distribute orbital to block cyclic format took 0.198 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.089 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.642 ms -rank = 0, Distribute data + matrix mult took 0.936 ms -rank = 0, finding HY took 1.852 ms -rank = 0, distributing HY into block cyclic form took 0.176 ms -rank = 0, finding Y'*HY took 0.107 ms -Total time for projection: 3.082 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.142 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.198 ms -rank = 0, Efermi = 0.071347315618 calculate fermi energy took 0.116 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.044 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.697 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.000 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50742275169115 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.747222696787 -Eband = -3.248590062670 -E1 = 23.224723751911 -E2 = -5.044412738300 -E3 = -9.720796722519 -Exc = -8.507422751691 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 2.095e-06, dEband = 1.376e-06 -rank = 0, Calculating/Estimating energy took 0.102 ms, Etot = -26.747222697, dEtot = 2.095e-06, dEband = 1.376e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0005513409023, which took 0.010 ms - -iter_count = 60, r_2norm = 3.386e-08, tol*||rhs|| = 4.862e-08 - -Anderson update took 0.607 ms, out of which F'*F took 1.056 ms; b-Ax took 5.250 ms, out of which Lap took 5.233 ms -rank = 0, Mixing (+ precond) took 6.418 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 5.156e-15, checking this took 0.005 ms -2-norm of RHS = 493.1082217337863, which took 0.005 ms - -iter_count = 48, r_2norm = 3.606e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 0.566 ms, out of which F'*F took 0.740 ms; b-Ax took 4.122 ms, out of which Lap took 4.108 ms -Solving Poisson took 4.939 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms - -This SCF took 69.548 ms, scf error = 4.177e-06 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.651715, lowerbound = -0.477618, upperbound = 152.589617 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.069 ms -rank = 0, Distribute orbital to block cyclic format took 0.443 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.088 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.008 ms -rank = 0, Distribute data + matrix mult took 0.547 ms -rank = 0, finding HY took 1.928 ms -rank = 0, distributing HY into block cyclic form took 0.188 ms -rank = 0, finding Y'*HY took 0.105 ms -Total time for projection: 2.780 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.091 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.041 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.141 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.144 ms -Total time for subspace rotation: 0.196 ms -rank = 0, Efermi = 0.071347107662 calculate fermi energy took 0.454 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.063 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.026 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.789 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50742539502529 , local calculation time: 0.047 ms, Allreduce time: 0.006 ms, Total time: 0.053 ms -Etot = -26.747226417632 -Eband = -3.248590159997 -E1 = 23.224727580389 -E2 = -5.044409105936 -E3 = -9.720795546221 -Exc = -8.507425395025 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 9.302e-07, dEband = 2.433e-08 -rank = 0, Calculating/Estimating energy took 0.099 ms, Etot = -26.747226418, dEtot = 9.302e-07, dEband = 2.433e-08 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0001442308089, which took 0.013 ms - -iter_count = 66, r_2norm = 9.276e-09, tol*||rhs|| = 1.272e-08 - -Anderson update took 0.616 ms, out of which F'*F took 1.007 ms; b-Ax took 5.767 ms, out of which Lap took 5.749 ms -rank = 0, Mixing (+ precond) took 7.018 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 0.000e+00, checking this took 0.005 ms -2-norm of RHS = 493.1082344415186, which took 0.005 ms - -iter_count = 42, r_2norm = 4.734e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 0.566 ms, out of which F'*F took 0.590 ms; b-Ax took 3.633 ms, out of which Lap took 3.623 ms -Solving Poisson took 4.475 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.012 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.022 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.058 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.058 ms - -This SCF took 69.707 ms, scf error = 1.636e-06 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.651712, lowerbound = -0.477618, upperbound = 152.589617 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.069 ms -rank = 0, Distribute orbital to block cyclic format took 0.333 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.102 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.452 ms -rank = 0, finding HY took 1.909 ms -rank = 0, distributing HY into block cyclic form took 0.190 ms -rank = 0, finding Y'*HY took 0.101 ms -Total time for projection: 2.663 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.089 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.140 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.146 ms -Total time for subspace rotation: 0.198 ms -rank = 0, Efermi = 0.071347494827 calculate fermi energy took 0.490 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.054 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.674 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50742443569829 , local calculation time: 0.047 ms, Allreduce time: 0.006 ms, Total time: 0.053 ms -Etot = -26.747224168273 -Eband = -3.248581351961 -E1 = 23.224722388503 -E2 = -5.044405091016 -E3 = -9.720797235023 -Exc = -8.507424435698 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 5.623e-07, dEband = 2.202e-06 -rank = 0, Calculating/Estimating energy took 0.100 ms, Etot = -26.747224168, dEtot = 5.623e-07, dEband = 2.202e-06 - -This SCF took 57.964 ms, scf error = 4.330e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998972189, int_rho = 15.99999998972189, int_b + int_rho = 0.000e+00, checking this took 0.008 ms -2-norm of RHS = 493.1082367185043, which took 0.010 ms - -iter_count = 54, r_2norm = 4.503e-06, tol*||rhs|| = 4.931e-06 - -Anderson update took 0.783 ms, out of which F'*F took 0.811 ms; b-Ax took 4.678 ms, out of which Lap took 4.664 ms -Solving Poisson took 5.745 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50742443569829 , local calculation time: 0.047 ms, Allreduce time: 0.068 ms, Total time: 0.116 ms -Etot = -26.747230794173 -Eband = -3.248581351961 -E1 = 23.224717590197 -E2 = -5.044401811116 -E3 = -9.720798687329 -Exc = -8.507424435698 -Esc = -52.981143094650 -Entropy = -0.000000000505 -dE = 1.656e-06, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47761759680610, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47649120574396, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21914891299108, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21792325216273, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15633108260711, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15428884674099, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.00969292467488, occ[ 7] = 1.99999999994606 -lambda[ 8] = 0.02474220147533, occ[ 8] = 1.99999997949993 -lambda[ 9] = 0.27161034560634, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27600306548345, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43285477544792, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49143897164734, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.54257592622168, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55171093590105, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.422 ms, time for Allreduce/Reduce: 9.032 ms -Time for calculating local force components: 16.778 ms -Start Calculating nonlocal forces -force_nloc = - 0.08183798985815 -0.09043809412964 0.00298522934655 - -0.06253206513366 0.06978971830673 0.00288443064402 - 0.01146261655010 -0.01213922794543 0.02024375140773 - -0.01608836456405 0.01662419559397 0.03071190081878 -force_loc = - -0.05706646778823 0.05929270057357 -0.00880000848342 - 0.05236511509881 -0.05430908392885 -0.00665244947931 - -0.00240601024054 -0.00219334367194 -0.01558754140676 - -0.00763187370905 0.01342080383265 -0.02405807744243 -Time for calculating nonlocal force components: 1.196 ms -forces_xc: - 0.00033246671517 0.00333808106915 -0.00042318067095 - -0.00028171253908 -0.00228331996943 -0.00031810648647 - 0.00022637488682 0.00086977177947 -0.00032371171010 - -0.00026122189474 -0.00197174340437 -0.00064181192877 -Time for calculating XC forces components: 33.802 ms - Cartesian force = - -0.00604253373867 -0.02894916752912 -0.00624306596004 - 0.00503084283625 0.01252071748598 -0.00409123147398 - -0.00505071938869 -0.01263757870211 0.00432739213865 - 0.00606241029111 0.02906602874526 0.00600690529537 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.356 ms, time for Allreduce/Reduce: 8.185 ms -NLCC XC contribution to stress (GPa): - 136.225876979443228 -0.039904965539721 -0.000288047367442 - -0.039904965539721 135.563549410889237 -0.002143229518597 - -0.000288047367442 -0.002143229518597 133.266536689956752 - -XC contribution to stress (GPa): - 261.727335254815216 -0.039904965539721 -0.000288047367442 - -0.039904965539721 261.065007686261197 -0.002143229518597 - -0.000288047367442 -0.002143229518597 258.767994965328739 -Time for calculating exchange-correlation stress components: 35.470 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.349 ms, time for Allreduce/Reduce: 62.425 ms - -Electrostatics contribution to stress (GPa): - 833.505640118660494 1.774370092904456 0.001077473624111 - 1.774370092904456 788.158577330233697 0.104309377920763 - 0.001077473624111 0.104309377920763 926.045156509373555 -Time for calculating local stress components: 112.513 ms -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 166.193537710198683 0.031503871326825 0.003296778103540 - 0.031503871326825 155.713877933160035 -0.019887228969842 - 0.003296778103540 -0.019887228969842 160.565962525781146 - -Kinetic contribution to stress (GPa): - -1271.799784330674811 -1.073545539872464 0.008805608969843 - -1.073545539872464 -1186.188173021721923 0.015696637326828 - 0.008805608969843 0.015696637326828 -1343.046522005824500 -Time for calculating nonlocal+kinetic stress components: 5.103 ms - -Electronic contribution to stress (GPa): - -10.373271247000400 0.692423458819096 0.012891813330051 - 0.692423458819096 18.749289927932921 0.097975556759152 - 0.012891813330051 0.097975556759152 2.332591994658847 -Time taken by MDSTEP 4: 0.742 s. -:MDSTEP: 5 -Start ground-state calculation. - -Computing nearest neighbor distance (2.660 Bohr) takes 0.000 ms -Calculating electron density ... -Finding atoms that influence the local process domain ... - -Finding influencing atoms took 0.007 ms -Calculating pseudocharge density ... -the global sum of int_b = -15.9999999891416, sum_int_rho = 15.9601740880024 -PosCharge = 15.999999989142, NegCharge = -15.960174088002, scal_fac = 1.002495329996 -After scaling, int_rho = 15.9999999891416, PosCharge + NegCharge - NetCharge = 3.553e-15 ---Calculate Vref took 0.635 ms ---Calculate rho_guess took 4.037 ms - - integral of b = -15.9999999891416, - int{b} + Nelectron + NetCharge = 1.086e-08, - Esc = -52.9805443613937, - MPI_Reduce took 1.688 ms - -Calculating b & b_ref took 12.499 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.376 ms - -Finding nonlocal influencing atoms in psi-domain took 0.378 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.003 ms - -Calculating nonlocal projectors in psi-domain took 0.015 ms -Finding atoms that has nonlocal influence on the local process domain ... -rank = 0, time for nonlocal influencing atoms: 0.196 ms - -Finding nonlocal influencing atoms in kptcomm_topo took 0.197 ms -Calculate nonlocal projectors ... -rank = 0, Time for spherical harmonics: 0.001 ms - -Calculating nonlocal projectors in kptcomm_topo took 0.006 ms -Initializing Kohn-Sham orbitals ... -Initializing electron density ... -Using charge extrapolation for density guess -Start SCF calculation ... -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914156, int_b + int_rho = 2.578e-15, checking this took 0.006 ms -2-norm of RHS = 492.9762172224445, which took 0.005 ms - -iter_count = 168, r_2norm = 4.272e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 3.411 ms, out of which F'*F took 2.874 ms; b-Ax took 14.863 ms, out of which Lap took 14.821 ms -Solving Poisson took 18.953 ms -Start calculating Vxc (LDA) ... -rank = 0, XC calculation took 0.055 ms -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.020 ms -rank = 0, Veff calculation and Bcast (non-blocking) took 0.059 ms -------------- -SCF iter 1 -------------- - -Time for setting up initial guess for Lanczos: 0.031 ms -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.000 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.008 ms - -Start Lanczos algorithm ... -Wait for veff to be bcasted took 0.000 ms -rank = 0, One H*x took 0.283 ms - Lanczos iter 31, eigmin = -0.464869655, eigmax = 151.078590981, err_eigmin = 1.284e-03, err_eigmax = 9.630e-03 -rank = 0, Lanczos took 8.141 ms, eigmin = -0.464869655065, eigmax = 152.589376890677 - - Chebfilt 1, in Chebyshev filtering, lambda_cutoff = 0.651711, lowerbound = -0.564870, upperbound = 152.589377 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 57.267 ms -rank = 0, Distribute orbital to block cyclic format took 0.192 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.094 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.302 ms -rank = 0, finding HY took 1.906 ms -rank = 0, distributing HY into block cyclic form took 0.405 ms -rank = 0, finding Y'*HY took 0.104 ms -Total time for projection: 2.728 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.101 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.172 ms -rank = 0, subspace rotation using ScaLAPACK took 0.049 ms -rank = 0, Distributing orbital back into band + domain format took 0.148 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.070791817765 calculate fermi energy took 5.722 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.106 ms -rank = 0, --- Calculate rho: reduce over all band groups took 3.329 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 77.745 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50755779384650 , local calculation time: 0.047 ms, Allreduce time: 0.005 ms, Total time: 0.052 ms -Etot = -26.746089201318 -Eband = -3.248038795439 -E1 = 23.223862849114 -E2 = -5.045186198994 -E3 = -9.721002701785 -Exc = -8.507557793846 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 2.835e-04, dEband = 1.356e-04 -rank = 0, Calculating/Estimating energy took 0.101 ms, Etot = -26.746089201, dEtot = 2.835e-04, dEband = 1.356e-04 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.2937934042747, which took 0.010 ms - -iter_count = 36, r_2norm = 2.070e-05, tol*||rhs|| = 2.591e-05 - -Anderson update took 0.406 ms, out of which F'*F took 0.542 ms; b-Ax took 3.124 ms, out of which Lap took 3.115 ms -rank = 0, Mixing (+ precond) took 5.123 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914155, int_b + int_rho = -7.734e-15, checking this took 0.006 ms -2-norm of RHS = 492.9764046261511, which took 0.005 ms - -iter_count = 90, r_2norm = 2.805e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 1.187 ms, out of which F'*F took 1.333 ms; b-Ax took 7.716 ms, out of which Lap took 7.693 ms -Solving Poisson took 9.243 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 92.573 ms, scf error = 2.014e-04 -------------- -SCF iter 2 -------------- - - Chebfilt 2, in Chebyshev filtering, lambda_cutoff = 0.651009, lowerbound = -0.477486, upperbound = 152.589377 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 56.122 ms -rank = 0, Distribute orbital to block cyclic format took 0.241 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.090 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.348 ms -rank = 0, finding HY took 1.909 ms -rank = 0, distributing HY into block cyclic form took 0.190 ms -rank = 0, finding Y'*HY took 0.101 ms -Total time for projection: 2.582 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.078 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.129 ms -rank = 0, subspace rotation using ScaLAPACK took 0.051 ms -rank = 0, Distributing orbital back into band + domain format took 0.142 ms -Total time for subspace rotation: 0.196 ms -rank = 0, Efermi = 0.070788016793 calculate fermi energy took 2.237 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.037 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.045 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 61.391 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.002 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50760041985738 , local calculation time: 0.047 ms, Allreduce time: 0.007 ms, Total time: 0.054 ms -Etot = -26.746144771326 -Eband = -3.248085423668 -E1 = 23.223894028901 -E2 = -5.045201105350 -E3 = -9.720990299874 -Exc = -8.507600419857 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 1.389e-05, dEband = 1.166e-05 -rank = 0, Calculating/Estimating energy took 0.113 ms, Etot = -26.746144771, dEtot = 1.389e-05, dEband = 1.166e-05 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.1607419575455, which took 0.008 ms - -iter_count = 42, r_2norm = 8.451e-06, tol*||rhs|| = 1.417e-05 - -Anderson update took 0.420 ms, out of which F'*F took 0.683 ms; b-Ax took 3.630 ms, out of which Lap took 3.620 ms -rank = 0, Mixing (+ precond) took 4.577 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914156, int_b + int_rho = -2.578e-15, checking this took 0.011 ms -2-norm of RHS = 492.9761576789801, which took 0.004 ms - -iter_count = 90, r_2norm = 2.355e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 0.903 ms, out of which F'*F took 1.690 ms; b-Ax took 7.822 ms, out of which Lap took 7.798 ms -Solving Poisson took 9.132 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms ----Transfer Veff_loc: D2D took 0.032 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.020 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.075 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.075 ms - -This SCF took 75.587 ms, scf error = 1.284e-04 -------------- -SCF iter 3 -------------- - - Chebfilt 3, in Chebyshev filtering, lambda_cutoff = 0.650976, lowerbound = -0.477489, upperbound = 152.589377 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.640 ms -rank = 0, Distribute orbital to block cyclic format took 0.207 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.090 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.315 ms -rank = 0, finding HY took 1.898 ms -rank = 0, distributing HY into block cyclic form took 0.757 ms -rank = 0, finding Y'*HY took 0.144 ms -Total time for projection: 3.147 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.092 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.004 ms -Total time for solving generalized eigenvalue problem: 0.143 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.142 ms -Total time for subspace rotation: 0.197 ms -rank = 0, Efermi = 0.070787817565 calculate fermi energy took 0.085 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.035 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.027 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.320 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50759951962364 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.746142050498 -Eband = -3.248090384999 -E1 = 23.223876755244 -E2 = -5.045224237418 -E3 = -9.720991223389 -Exc = -8.507599519624 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 6.802e-07, dEband = 1.240e-06 -rank = 0, Calculating/Estimating energy took 0.103 ms, Etot = -26.746142050, dEtot = 6.802e-07, dEband = 1.240e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0069943490596, which took 0.009 ms - -iter_count = 60, r_2norm = 3.909e-07, tol*||rhs|| = 6.167e-07 - -Anderson update took 0.669 ms, out of which F'*F took 0.935 ms; b-Ax took 5.378 ms, out of which Lap took 5.362 ms -rank = 0, Mixing (+ precond) took 6.609 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914156, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 492.9758556692914, which took 0.005 ms - -iter_count = 90, r_2norm = 2.983e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 0.945 ms, out of which F'*F took 1.336 ms; b-Ax took 7.686 ms, out of which Lap took 7.663 ms -Solving Poisson took 9.076 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 74.440 ms, scf error = 7.094e-05 -------------- -SCF iter 4 -------------- - - Chebfilt 4, in Chebyshev filtering, lambda_cutoff = 0.650960, lowerbound = -0.477490, upperbound = 152.589377 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 55.926 ms -rank = 0, Distribute orbital to block cyclic format took 0.204 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.099 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.341 ms -rank = 0, finding HY took 1.913 ms -rank = 0, distributing HY into block cyclic form took 0.711 ms -rank = 0, finding Y'*HY took 0.148 ms -Total time for projection: 3.128 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.089 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.051 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.149 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.198 ms -rank = 0, Efermi = 0.070787369038 calculate fermi energy took 0.096 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.034 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 59.590 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.018 ms -rank = 0, D2D took 0.021 ms -rank = 0, Transfering density took 0.022 ms -rank = 0, Exc = -8.50759970574358 , local calculation time: 0.049 ms, Allreduce time: 0.006 ms, Total time: 0.055 ms -Etot = -26.746140824616 -Eband = -3.248102176627 -E1 = 23.223860423156 -E2 = -5.045253827878 -E3 = -9.720991168648 -Exc = -8.507599705744 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 3.065e-07, dEband = 2.948e-06 -rank = 0, Calculating/Estimating energy took 0.107 ms, Etot = -26.746140825, dEtot = 3.065e-07, dEband = 2.948e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0012396014416, which took 0.010 ms - -iter_count = 66, r_2norm = 9.810e-08, tol*||rhs|| = 1.093e-07 - -Anderson update took 0.770 ms, out of which F'*F took 1.021 ms; b-Ax took 5.587 ms, out of which Lap took 5.570 ms -rank = 0, Mixing (+ precond) took 6.898 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914155, int_b + int_rho = -7.734e-15, checking this took 0.005 ms -2-norm of RHS = 492.9758349267839, which took 0.005 ms - -iter_count = 66, r_2norm = 4.805e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 0.659 ms, out of which F'*F took 1.014 ms; b-Ax took 5.667 ms, out of which Lap took 5.650 ms -Solving Poisson took 6.577 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.018 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.055 ms - -This SCF took 73.502 ms, scf error = 5.334e-06 -------------- -SCF iter 5 -------------- - - Chebfilt 5, in Chebyshev filtering, lambda_cutoff = 0.650950, lowerbound = -0.477492, upperbound = 152.589377 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.292 ms -rank = 0, Distribute orbital to block cyclic format took 0.207 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.099 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.010 ms -rank = 0, Distribute data + matrix mult took 0.346 ms -rank = 0, finding HY took 1.884 ms -rank = 0, distributing HY into block cyclic form took 0.800 ms -rank = 0, finding Y'*HY took 0.137 ms -Total time for projection: 3.181 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.099 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.151 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.148 ms -Total time for subspace rotation: 0.201 ms -rank = 0, Efermi = 0.070787107131 calculate fermi energy took 0.082 ms -rank = 0, --- Calculate rho: sum over local bands took 0.018 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.053 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.018 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50760024834885 , local calculation time: 0.048 ms, Allreduce time: 0.007 ms, Total time: 0.055 ms -Etot = -26.746141971016 -Eband = -3.248107364939 -E1 = 23.223862677481 -E2 = -5.045257077376 -E3 = -9.720990249341 -Exc = -8.507600248349 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 2.866e-07, dEband = 1.297e-06 -rank = 0, Calculating/Estimating energy took 0.103 ms, Etot = -26.746141971, dEtot = 2.866e-07, dEband = 1.297e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0003725104084, which took 0.025 ms - -iter_count = 72, r_2norm = 1.468e-08, tol*||rhs|| = 3.285e-08 - -Anderson update took 0.692 ms, out of which F'*F took 1.266 ms; b-Ax took 6.239 ms, out of which Lap took 6.220 ms -rank = 0, Mixing (+ precond) took 7.513 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914156, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 492.9758136419295, which took 0.005 ms - -iter_count = 72, r_2norm = 3.722e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 0.689 ms, out of which F'*F took 1.217 ms; b-Ax took 6.095 ms, out of which Lap took 6.077 ms -Solving Poisson took 7.060 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.013 ms ----Transfer Veff_loc: D2D took 0.024 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.019 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.056 ms - -This SCF took 73.026 ms, scf error = 3.123e-06 -------------- -SCF iter 6 -------------- - - Chebfilt 6, in Chebyshev filtering, lambda_cutoff = 0.650945, lowerbound = -0.477493, upperbound = 152.589377 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.372 ms -rank = 0, Distribute orbital to block cyclic format took 0.199 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.087 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.728 ms -rank = 0, Distribute data + matrix mult took 1.020 ms -rank = 0, finding HY took 1.903 ms -rank = 0, distributing HY into block cyclic form took 0.188 ms -rank = 0, finding Y'*HY took 0.100 ms -Total time for projection: 3.221 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.090 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.042 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.140 ms -rank = 0, subspace rotation using ScaLAPACK took 0.050 ms -rank = 0, Distributing orbital back into band + domain format took 0.145 ms -Total time for subspace rotation: 0.199 ms -rank = 0, Efermi = 0.070786597277 calculate fermi energy took 0.078 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.038 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 58.135 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50760094372409 , local calculation time: 0.048 ms, Allreduce time: 0.007 ms, Total time: 0.055 ms -Etot = -26.746143857736 -Eband = -3.248115538526 -E1 = 23.223867280164 -E2 = -5.045261064152 -E3 = -9.720988642125 -Exc = -8.507600943724 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 4.717e-07, dEband = 2.043e-06 -rank = 0, Calculating/Estimating energy took 0.285 ms, Etot = -26.746143858, dEtot = 4.717e-07, dEband = 2.043e-06 -Start applying Kerker preconditioner ... -2-norm of RHS = 0.0000997041723, which took 0.016 ms - -iter_count = 72, r_2norm = 6.913e-09, tol*||rhs|| = 8.792e-09 - -Anderson update took 0.795 ms, out of which F'*F took 1.142 ms; b-Ax took 6.813 ms, out of which Lap took 6.793 ms -rank = 0, Mixing (+ precond) took 8.314 ms -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914156, int_b + int_rho = -2.578e-15, checking this took 0.005 ms -2-norm of RHS = 492.9758052980967, which took 0.005 ms - -iter_count = 66, r_2norm = 3.159e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 0.699 ms, out of which F'*F took 0.959 ms; b-Ax took 5.718 ms, out of which Lap took 5.701 ms -Solving Poisson took 6.667 ms -Start calculating Vxc (LDA) ... -Transmitting Veff_loc from phi-domain to psi-domain (LOCAL) ... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.014 ms ----Transfer Veff_loc: D2D took 0.025 ms ----Transfer Veff_loc: bcast btw/ spincomms of 1st kptcomm took 0.000 ms ----Transfer Veff_loc: bcast btw/ kptcomms of 1st bandcomm took 0.008 ms ----Transfer Veff_loc: mpi_bcast (count = 2304) to all bandcomms took 0.021 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms -rank = 0, Transfering Veff from phi-domain to psi-domain took 0.057 ms - -This SCF took 73.570 ms, scf error = 1.162e-06 -------------- -SCF iter 7 -------------- - - Chebfilt 7, in Chebyshev filtering, lambda_cutoff = 0.650941, lowerbound = -0.477494, upperbound = 152.589377 - -Start Chebyshev filtering ... -Total time for Chebyshev filtering (7 columns, degree = 28): 54.662 ms -rank = 0, Distribute orbital to block cyclic format took 0.429 ms -rank = 0, STARTING PZGEMM ... -rank = 0, Psi'*Psi in block cyclic format in each blacscomm took 0.089 ms -rank = 0, Allreduce to sum Psi'*Psi over dmcomm took 0.009 ms -rank = 0, Distribute data + matrix mult took 0.536 ms -rank = 0, finding HY took 1.923 ms -rank = 0, distributing HY into block cyclic form took 0.187 ms -rank = 0, finding Y'*HY took 0.102 ms -Total time for projection: 2.759 ms -Start solving generalized eigenvalue problem ... -==generalized eigenproblem: info = 0, solving generalized eigenproblem using LAPACKE_zhegvd: 0.089 ms -==generalized eigenproblem: distribute subspace eigenvectors into block cyclic format: 0.043 ms -==generalized eigenproblem: bcast eigvals took 0.005 ms -Total time for solving generalized eigenvalue problem: 0.140 ms -rank = 0, subspace rotation using ScaLAPACK took 0.048 ms -rank = 0, Distributing orbital back into band + domain format took 0.154 ms -Total time for subspace rotation: 0.206 ms -rank = 0, Efermi = 0.070786316658 calculate fermi energy took 0.089 ms -rank = 0, --- Calculate rho: sum over local bands took 0.017 ms -rank = 0, --- Calculate rho: reduce over all kpoint groups took 0.035 ms -rank = 0, --- Calculate rho: reduce over all band groups took 0.015 ms -rank = 0, --- Scale rho: scale by 1/dV took 0.001 ms -rank = 0, Calculating density took 57.965 ms -rank = 0, starting to transfer density... -======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took 0.001 ms -======D2D: finished initiating send_comm! Start entering receivers comm -======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took 0.001 ms -======D2D: initiated sending and receiving took 0.019 ms -rank = 0, D2D took 0.022 ms -rank = 0, Transfering density took 0.023 ms -rank = 0, Exc = -8.50760114510972 , local calculation time: 0.048 ms, Allreduce time: 0.029 ms, Total time: 0.077 ms -Etot = -26.746144544783 -Eband = -3.248119186926 -E1 = 23.223869239996 -E2 = -5.045262921466 -E3 = -9.720987987718 -Exc = -8.507601145110 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 1.718e-07, dEband = 9.121e-07 -rank = 0, Calculating/Estimating energy took 0.126 ms, Etot = -26.746144545, dEtot = 1.718e-07, dEband = 9.121e-07 - -This SCF took 58.125 ms, scf error = 7.894e-07 -Start calculating electrostatic potential ... -Start calculating rhs of the poisson problem -rank = 0, int_b = -15.99999998914156, int_rho = 15.99999998914156, int_b + int_rho = -5.156e-15, checking this took 0.008 ms -2-norm of RHS = 492.9758050608222, which took 0.005 ms - -iter_count = 66, r_2norm = 2.449e-06, tol*||rhs|| = 4.930e-06 - -Anderson update took 0.682 ms, out of which F'*F took 1.167 ms; b-Ax took 5.989 ms, out of which Lap took 5.973 ms -Solving Poisson took 6.970 ms -Start calculating Vxc (LDA) ... -rank = 0, Exc = -8.50760114510972 , local calculation time: 0.047 ms, Allreduce time: 0.009 ms, Total time: 0.056 ms -Etot = -26.746141457829 -Eband = -3.248119186926 -E1 = 23.223871434324 -E2 = -5.045264525090 -E3 = -9.720987276719 -Exc = -8.507601145110 -Esc = -52.980544361394 -Entropy = -0.000000000532 -dE = 7.717e-07, dEband = 0.000e+00 -The last 14 occupations of kpoints #1 are (Nelectron = 16): -lambda[ 1] = -0.47749467345896, occ[ 1] = 2.00000000000000 -lambda[ 2] = -0.47634304976270, occ[ 2] = 2.00000000000000 -lambda[ 3] = -0.21890826805501, occ[ 3] = 2.00000000000000 -lambda[ 4] = -0.21745279011010, occ[ 4] = 2.00000000000000 -lambda[ 5] = -0.15695946936245, occ[ 5] = 2.00000000000000 -lambda[ 6] = -0.15458849833764, occ[ 6] = 2.00000000000000 -lambda[ 7] = 0.00923712680377, occ[ 7] = 1.99999999994376 -lambda[ 8] = 0.02432025366171, occ[ 8] = 1.99999997834178 -lambda[ 9] = 0.27211436247400, occ[ 9] = 0.00000000000000 -lambda[ 10] = 0.27755371131813, occ[ 10] = 0.00000000000000 -lambda[ 11] = 0.43304872571402, occ[ 11] = 0.00000000000000 -lambda[ 12] = 0.49066139335448, occ[ 12] = 0.00000000000000 -lambda[ 13] = 0.53825923852470, occ[ 13] = 0.00000000000000 -lambda[ 14] = 0.55093854218051, occ[ 14] = 0.00000000000000 - -k = [0.250, 0.250, 0.250] -Occupation of state 13 (90%) = 0.000000000000000. -Occupation of state 14 (100%) = 0.000000000000000. -Start calculating local components of forces ... -time for sorting and interpolate pseudopotential: 1.407 ms, time for Allreduce/Reduce: 1.140 ms -Time for calculating local force components: 8.925 ms -Start Calculating nonlocal forces -force_nloc = - 0.09026530254636 -0.10101629454918 0.00412664028838 - -0.06442877435552 0.07371993946437 0.00359312293804 - 0.01206692919184 -0.01293562862413 0.02671464443650 - -0.01826371479935 0.01882945699206 0.04056837918611 -force_loc = - -0.05910131656983 0.06185762417937 -0.01177579949354 - - kpt_topo #2, kptcomm topology dims = {1, 2, 6}, nodes/proc = {16.00,8.00,8.17} - 0.05279986654611 -0.05528825396948 -0.00858407439112 - -0.00153671716588 -0.00434802010692 -0.02062645190964 - -0.01187869816308 0.01924420537209 -0.03172125341167 -Time for calculating nonlocal force components: 1.202 ms -forces_xc: - 0.00041469973766 0.00383749783882 -0.00056674392529 - -0.00036042516557 -0.00243817422891 -0.00041275421900 - 0.00028866146733 0.00103245019072 -0.00044626430889 - -0.00032240471423 -0.00249273203066 -0.00082169268604 -Time for calculating XC forces components: 33.838 ms - Cartesian force = - -0.00758159398412 -0.03676829630590 -0.00822784125640 - 0.00644074319141 0.01491232783430 -0.00541564379805 - -0.00646638456627 -0.01503087937757 0.00562999009201 - 0.00760723535898 0.03688684784917 0.00801349496244 -Start calculating exchange-correlation components of stress ... -Start calculating NLCC exchange-correlation components of stress ... -time for sorting and interpolate pseudopotential: 5.326 ms, time for Allreduce/Reduce: 8.189 ms -NLCC XC contribution to stress (GPa): - 136.197895878009547 -0.051561859414418 -0.000449450166158 - -0.051561859414418 135.605908080758525 -0.003665401886387 - -0.000449450166158 -0.003665401886387 133.268907537298105 - -XC contribution to stress (GPa): - 261.700582920712861 -0.051561859414418 -0.000449450166158 - -0.051561859414418 261.108595123461896 -0.003665401886387 - -0.000449450166158 -0.003665401886387 258.771594580001420 -Time for calculating exchange-correlation stress components: 35.472 ms -Start calculating local components of stress ... -time for sorting and interpolate pseudopotential: 5.340 ms, time for Allreduce/Reduce: 16.983 ms - -Electrostatics contribution to stress (GPa): - 835.343833302051848 2.288070525521358 0.004930506140455 - 2.288070525521358 786.398112658795412 0.182416967114541 - 0.004930506140455 0.182416967114541 926.039495976801845 -Time for calculating local stress components: 66.724 ms - - kpt_topo #3, kptcomm topology dims = {1, 2, 6}, nodes/proc = {16.00,8.00,8.17} -Start calculating stress contributions from kinetic and nonlocal psp. - -Non-local contribution to stress (GPa): - 166.283461780585213 0.046862217413586 0.002962991507301 - 0.046862217413586 155.678978943563948 -0.031714724551471 - 0.002962991507301 -0.031714724551471 160.447030869518983 - -Kinetic contribution to stress (GPa): - -1273.313923353117161 -1.402322355913804 0.013363213284526 - -1.402322355913804 -1185.282498076484899 0.022280640498073 - 0.013363213284526 0.022280640498073 -1342.897921346421526 -Time for calculating nonlocal+kinetic stress components: 2.936 ms - -Electronic contribution to stress (GPa): - -9.986045349767188 0.881048527606721 0.020807260766124 - 0.881048527606721 17.903188649336411 0.169317481174756 - 0.020807260766124 0.169317481174756 2.360200079900838 -Time taken by MDSTEP 5: 0.714 s. -The program took 4.879 s. - - kpt_topo #1, kptcomm topology dims = {1, 2, 6}, nodes/proc = {16.00,8.00,8.17} diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.inpt b/tests/BaTiO3/high_accuracy/BaTiO3.inpt deleted file mode 100644 index 3c0f0ffe..00000000 --- a/tests/BaTiO3/high_accuracy/BaTiO3.inpt +++ /dev/null @@ -1,15 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -MESH_SPACING: 0.10 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 - diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.ion b/tests/BaTiO3/high_accuracy/BaTiO3.ion deleted file mode 100644 index 48d34776..00000000 --- a/tests/BaTiO3/high_accuracy/BaTiO3.ion +++ /dev/null @@ -1,44 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows - 4.052740031589397 7.190115020153727 3.856885000727702 - 7.090600941523509 3.476460666072041 3.727807248988862 - 3.601707961096307 3.648353082729004 0.199860166191001 - -#0 0.5 0.5 -#0.5 0 0.5 -#0.5 0.5 0 - diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.refout b/tests/BaTiO3/high_accuracy/BaTiO3.refout deleted file mode 100644 index 2341b143..00000000 --- a/tests/BaTiO3/high_accuracy/BaTiO3.refout +++ /dev/null @@ -1,136 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:19:58 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 76 76 76 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 50 -NSTATES: 29 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 1.01E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.100395 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.43 6.43 6.43 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.43 6.43 6.43 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.43 6.43 6.43 -Number of atoms of type 3 : 3 -Estimated total memory usage : 1.58 GB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7296669500E+01 1.519E-01 219.488 -2 -2.7297309412E+01 6.177E-02 219.490 -3 -2.7297568085E+01 4.461E-02 61.008 -4 -2.7298482930E+01 3.534E-02 58.702 -5 -2.7296768752E+01 1.042E-02 60.211 -6 -2.7296775300E+01 4.831E-03 58.120 -7 -2.7296813392E+01 2.228E-03 57.735 -8 -2.7296824171E+01 8.878E-04 58.250 -9 -2.7296825624E+01 9.392E-04 56.213 -10 -2.7296824890E+01 1.853E-04 57.457 -11 -2.7296824913E+01 1.330E-04 56.808 -12 -2.7296824919E+01 2.316E-05 53.662 -13 -2.7296824915E+01 1.363E-05 53.788 -14 -2.7296824913E+01 8.602E-06 53.589 -15 -2.7296824906E+01 1.731E-06 52.598 -16 -2.7296824924E+01 1.127E-06 50.747 -17 -2.7296824926E+01 4.934E-07 50.965 -Total number of SCF: 17 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7296824926E+01 (Ha/atom) -Total free energy : -1.3648412463E+02 (Ha) -Band structure energy : -1.0737620065E+01 (Ha) -Exchange correlation energy : -2.8057159322E+01 (Ha) -Self and correction energy : -1.8459037489E+02 (Ha) -Entropy*kb*T : -2.8626938270E-10 (Ha) -Fermi level : 3.0315692785E-01 (Ha) -Average force : 1.1791620508E-01 (Ha/Bohr) -Maximum force : 2.6152221320E-01 (Ha/Bohr) -Time for force calculation : 15.443 (sec) -Stress (GPa): - -35.8771097893 5.6075178669 -3.1122062054 - 5.6075178669 -38.2257034163 2.0185657362 - -3.1122062054 2.0185657362 -49.2242936395 -Pressure : 4.1109035615E+01 (GPa) -Maximum stress : 4.9224293639E+01 (GPa) -Time for stress calculation : 35.081 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 1194.968 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.refstatic b/tests/BaTiO3/high_accuracy/BaTiO3.refstatic deleted file mode 100644 index 2420de5c..00000000 --- a/tests/BaTiO3/high_accuracy/BaTiO3.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0032940659 0.0028474114 -0.0251556546 - 0.0871271965 0.1781889150 -0.1704448010 - 0.0095858809 -0.0670868274 0.0797603725 - -0.0269010730 -0.0824335214 0.0592648067 - -0.0665179385 -0.0315159776 0.0565752765 diff --git a/tests/BaTiO3/high_accuracy/output.sparc b/tests/BaTiO3/high_accuracy/output.sparc deleted file mode 100644 index 3fcdc533..00000000 --- a/tests/BaTiO3/high_accuracy/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:51:02 EDT 2021 -Job ID: 7040478.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:51:02 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/BaTiO3/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 17:51:32 EDT 2021 -Job ID: 7040478.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=1,mem=10gb,walltime=01:00:00,neednodes=1:ppn=1 -Rsrc Used: cput=00:00:29,vmem=626652kb,walltime=00:00:30,mem=81796kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-l.pace.gatech.edu -End PBS Epilogue Wed Oct 27 17:51:32 EDT 2021 ---------------------------------------- diff --git a/tests/BaTiO3/standard/BaTiO3.inpt b/tests/BaTiO3/standard/BaTiO3.inpt deleted file mode 100644 index de183193..00000000 --- a/tests/BaTiO3/standard/BaTiO3.inpt +++ /dev/null @@ -1,15 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -MESH_SPACING: 0.20 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 - diff --git a/tests/BaTiO3/standard/BaTiO3.ion b/tests/BaTiO3/standard/BaTiO3.ion deleted file mode 100644 index 48d34776..00000000 --- a/tests/BaTiO3/standard/BaTiO3.ion +++ /dev/null @@ -1,44 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows - 4.052740031589397 7.190115020153727 3.856885000727702 - 7.090600941523509 3.476460666072041 3.727807248988862 - 3.601707961096307 3.648353082729004 0.199860166191001 - -#0 0.5 0.5 -#0.5 0 0.5 -#0.5 0.5 0 - diff --git a/tests/BaTiO3/standard/BaTiO3.refout b/tests/BaTiO3/standard/BaTiO3.refout deleted file mode 100644 index 9801c32e..00000000 --- a/tests/BaTiO3/standard/BaTiO3.refout +++ /dev/null @@ -1,134 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:34 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 38 38 38 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 35 -NSTATES: 29 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 4.03E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.200789 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.83 6.83 6.83 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.83 6.83 6.83 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 7.03 7.03 7.03 -Number of atoms of type 3 : 3 -Estimated total memory usage : 201.78 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7345765844E+01 1.511E-01 17.308 -2 -2.7302428447E+01 5.814E-02 17.309 -3 -2.7297759346E+01 4.084E-02 4.452 -4 -2.7298993366E+01 3.840E-02 4.526 -5 -2.7296779644E+01 7.377E-03 4.567 -6 -2.7296819475E+01 3.252E-03 4.473 -7 -2.7296832594E+01 1.365E-03 4.376 -8 -2.7296835090E+01 5.988E-04 4.381 -9 -2.7296835734E+01 2.867E-04 4.300 -10 -2.7296835766E+01 1.716E-04 4.273 -11 -2.7296835753E+01 3.370E-05 4.274 -12 -2.7296835753E+01 3.223E-05 4.163 -13 -2.7296835761E+01 4.352E-06 4.465 -14 -2.7296835765E+01 2.925E-06 4.124 -15 -2.7296835767E+01 8.062E-07 4.070 -Total number of SCF: 15 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7296835767E+01 (Ha/atom) -Total free energy : -1.3648417884E+02 (Ha) -Band structure energy : -1.0737309464E+01 (Ha) -Exchange correlation energy : -2.8057199981E+01 (Ha) -Self and correction energy : -1.8459012091E+02 (Ha) -Entropy*kb*T : -7.7617490857E-11 (Ha) -Fermi level : 3.0201248635E-01 (Ha) -Average force : 1.1794003654E-01 (Ha/Bohr) -Maximum force : 2.6153944187E-01 (Ha/Bohr) -Time for force calculation : 2.986 (sec) -Stress (GPa): - -35.9432632167 5.6057648842 -3.1077817621 - 5.6057648842 -38.3034219309 2.0173273406 - -3.1077817621 2.0173273406 -49.3065160753 -Pressure : 4.1184400408E+01 (GPa) -Maximum stress : 4.9306516075E+01 (GPa) -Time for stress calculation : 6.468 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 94.319 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3/standard/BaTiO3.refstatic b/tests/BaTiO3/standard/BaTiO3.refstatic deleted file mode 100644 index 98bf6b25..00000000 --- a/tests/BaTiO3/standard/BaTiO3.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0033031727 0.0028317582 -0.0251947889 - 0.0871569202 0.1782711657 -0.1703700161 - 0.0096338182 -0.0671515093 0.0797844356 - -0.0269274194 -0.0824282650 0.0592471949 - -0.0665601462 -0.0315231496 0.0565331746 diff --git a/tests/BaTiO3/standard/output.sparc b/tests/BaTiO3/standard/output.sparc deleted file mode 100644 index 3fcdc533..00000000 --- a/tests/BaTiO3/standard/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 17:51:02 EDT 2021 -Job ID: 7040478.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 17:51:02 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/BaTiO3/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 17:51:32 EDT 2021 -Job ID: 7040478.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=1,mem=10gb,walltime=01:00:00,neednodes=1:ppn=1 -Rsrc Used: cput=00:00:29,vmem=626652kb,walltime=00:00:30,mem=81796kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-l.pace.gatech.edu -End PBS Epilogue Wed Oct 27 17:51:32 EDT 2021 ---------------------------------------- diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.inpt b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.inpt deleted file mode 100644 index bf314825..00000000 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.inpt +++ /dev/null @@ -1,17 +0,0 @@ -# nprocs: 1 - -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -FD_GRID: 15 15 15 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 -TOL_PSEUDOCHARGE: 1e-5 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 - - diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.ion b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.ion deleted file mode 100644 index 48d34776..00000000 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.ion +++ /dev/null @@ -1,44 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows - 4.052740031589397 7.190115020153727 3.856885000727702 - 7.090600941523509 3.476460666072041 3.727807248988862 - 3.601707961096307 3.648353082729004 0.199860166191001 - -#0 0.5 0.5 -#0.5 0 0.5 -#0.5 0.5 0 - diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout deleted file mode 100644 index d5aaf6e6..00000000 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout +++ /dev/null @@ -1,126 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:46 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 15 15 15 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 17 -NSTATES: 29 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 0 -CALC_PRES: 0 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-05 -TOL_POISSON: 1.00E-07 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-05 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 2.59E-04 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_quick.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.508667 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_quick.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.10 6.10 6.10 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 5.09 5.09 5.09 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.10 6.10 6.10 -Number of atoms of type 3 : 3 -Estimated total memory usage : 12.41 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7452112629E+01 1.880E-01 1.636 -2 -2.7388418223E+01 6.313E-02 1.636 -3 -2.7385127204E+01 4.568E-02 0.188 -4 -2.7386827580E+01 4.079E-02 0.148 -5 -2.7384700023E+01 1.373E-02 0.295 -6 -2.7384559101E+01 2.815E-03 0.301 -7 -2.7384560633E+01 2.283E-03 0.147 -8 -2.7384558785E+01 9.729E-04 0.139 -9 -2.7384559172E+01 7.408E-04 0.139 -10 -2.7384558479E+01 9.886E-05 0.138 -11 -2.7384558646E+01 4.332E-05 0.137 -12 -2.7384558654E+01 1.781E-05 0.208 -13 -2.7384558675E+01 6.292E-06 0.138 -Total number of SCF: 13 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7384558675E+01 (Ha/atom) -Total free energy : -1.3692279337E+02 (Ha) -Band structure energy : -1.0613705153E+01 (Ha) -Exchange correlation energy : -2.8295370639E+01 (Ha) -Self and correction energy : -1.8449032599E+02 (Ha) -Entropy*kb*T : -6.2669241506E-07 (Ha) -Fermi level : 3.1704809855E-01 (Ha) -Average force : 2.6722125124E-01 (Ha/Bohr) -Maximum force : 4.7973598632E-01 (Ha/Bohr) -Time for force calculation : 0.685 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 7.283 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic deleted file mode 100644 index c1a6751a..00000000 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - 0.0000660593 -0.0190666352 -0.1108647236 - 0.0696811978 0.1609199480 -0.2021598781 - -0.0116925537 0.0483909471 -0.2235778842 - -0.0909442572 -0.3304506062 0.3356756701 - 0.0328895537 0.1402063464 0.2009268157 diff --git a/tests/BaTiO3_quick/high_accuracy/output.sparc b/tests/BaTiO3_quick/high_accuracy/output.sparc deleted file mode 100644 index ddd71ccb..00000000 --- a/tests/BaTiO3_quick/high_accuracy/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 18:07:42 EDT 2021 -Job ID: 7040510.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 18:07:42 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/BaTiO3_quick/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 18:07:44 EDT 2021 -Job ID: 7040510.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=1,mem=10gb,walltime=01:00:00,neednodes=1:ppn=1 -Rsrc Used: cput=00:00:01,vmem=0kb,walltime=00:00:02,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-l.pace.gatech.edu -End PBS Epilogue Wed Oct 27 18:07:44 EDT 2021 ---------------------------------------- diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.inpt b/tests/BaTiO3_quick/standard/BaTiO3_quick.inpt deleted file mode 100644 index 88833cd0..00000000 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.inpt +++ /dev/null @@ -1,16 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -FD_GRID: 15 15 15 -BC: P P P -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 -TOL_PSEUDOCHARGE: 1e-5 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 - - diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.ion b/tests/BaTiO3_quick/standard/BaTiO3_quick.ion deleted file mode 100644 index 48d34776..00000000 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.ion +++ /dev/null @@ -1,44 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows - 4.052740031589397 7.190115020153727 3.856885000727702 - 7.090600941523509 3.476460666072041 3.727807248988862 - 3.601707961096307 3.648353082729004 0.199860166191001 - -#0 0.5 0.5 -#0.5 0 0.5 -#0.5 0.5 0 - diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.refout b/tests/BaTiO3_quick/standard/BaTiO3_quick.refout deleted file mode 100644 index a37dc24c..00000000 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.refout +++ /dev/null @@ -1,126 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:19 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 15 15 15 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 17 -NSTATES: 29 -EXCHANGE_CORRELATION: GGA_PBE -CALC_STRESS: 0 -CALC_PRES: 0 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-05 -TOL_POISSON: 1.00E-07 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-05 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 2.59E-04 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_quick.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.508667 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_quick.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.10 6.10 6.10 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 5.09 5.09 5.09 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.10 6.10 6.10 -Number of atoms of type 3 : 3 -Estimated total memory usage : 12.41 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7452112629E+01 1.880E-01 1.761 -2 -2.7388418223E+01 6.313E-02 1.762 -3 -2.7385127204E+01 4.568E-02 0.200 -4 -2.7386827580E+01 4.079E-02 0.161 -5 -2.7384700023E+01 1.373E-02 0.323 -6 -2.7384559101E+01 2.815E-03 0.337 -7 -2.7384560633E+01 2.283E-03 0.159 -8 -2.7384558785E+01 9.729E-04 0.158 -9 -2.7384559172E+01 7.408E-04 0.151 -10 -2.7384558479E+01 9.886E-05 0.149 -11 -2.7384558646E+01 4.332E-05 0.150 -12 -2.7384558654E+01 1.781E-05 0.230 -13 -2.7384558675E+01 6.292E-06 0.149 -Total number of SCF: 13 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7384558675E+01 (Ha/atom) -Total free energy : -1.3692279337E+02 (Ha) -Band structure energy : -1.0613705153E+01 (Ha) -Exchange correlation energy : -2.8295370639E+01 (Ha) -Self and correction energy : -1.8449032599E+02 (Ha) -Entropy*kb*T : -6.2669241506E-07 (Ha) -Fermi level : 3.1704809855E-01 (Ha) -Average force : 2.6722125124E-01 (Ha/Bohr) -Maximum force : 4.7973598632E-01 (Ha/Bohr) -Time for force calculation : 0.746 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 7.779 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic b/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic deleted file mode 100644 index c1a6751a..00000000 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - 0.0000660593 -0.0190666352 -0.1108647236 - 0.0696811978 0.1609199480 -0.2021598781 - -0.0116925537 0.0483909471 -0.2235778842 - -0.0909442572 -0.3304506062 0.3356756701 - 0.0328895537 0.1402063464 0.2009268157 diff --git a/tests/BaTiO3_quick/standard/output.sparc b/tests/BaTiO3_quick/standard/output.sparc deleted file mode 100644 index ddd71ccb..00000000 --- a/tests/BaTiO3_quick/standard/output.sparc +++ /dev/null @@ -1,21 +0,0 @@ ---------------------------------------- -Begin PBS Prologue Wed Oct 27 18:07:42 EDT 2021 -Job ID: 7040510.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Queue: hive-interact -End PBS Prologue Wed Oct 27 18:07:42 EDT 2021 ---------------------------------------- -/storage/hive/scratch/5/skumar416/00merge_dev_sparc_10272021/sparc_public/tests_LHQ/BaTiO3_quick/temp_run ---------------------------------------- -Begin PBS Epilogue Wed Oct 27 18:07:44 EDT 2021 -Job ID: 7040510.sched-hive.pace.gatech.edu -User ID: skumar416 -Job name: testing_suite -Resources: nodes=1:ppn=1,mem=10gb,walltime=01:00:00,neednodes=1:ppn=1 -Rsrc Used: cput=00:00:01,vmem=0kb,walltime=00:00:02,mem=0kb,energy_used=0 -Queue: hive-interact -Nodes: -atl1-1-01-017-3-l.pace.gatech.edu -End PBS Epilogue Wed Oct 27 18:07:44 EDT 2021 ---------------------------------------- diff --git a/tests/BaTiO3_scan/Ba.psp8 b/tests/BaTiO3_scan/Ba.psp8 deleted file mode 100644 index bf70c3c0..00000000 --- a/tests/BaTiO3_scan/Ba.psp8 +++ /dev/null @@ -1,3680 +0,0 @@ -Ba ONCVPSP-4.0.1 r_core= 2.94370 2.92614 2.96136 2.53480 - 56.0000 10.0000 200312 zatom,zion,pspd - 8 2 3 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well - 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg - 2 2 2 2 0 nproj - 1 1 extension_switch - 0 3.6376799250455E+00 4.5903052029715E-01 - 1 0.0000000000000E+00 -1.7460755064036E-12 5.3828330681682E-12 - 2 1.0000000000000E-02 3.0639771642836E-02 -9.6358028238981E-03 - 3 2.0000000000000E-02 6.1257813073733E-02 -1.9248992961993E-02 - 4 3.0000000000000E-02 9.1832421976395E-02 -2.8817017628641E-02 - 5 4.0000000000000E-02 1.2234195173480E-01 -3.8317443570049E-02 - 6 5.0000000000000E-02 1.5276483905631E-01 -4.7728016160398E-02 - 7 6.0000000000000E-02 1.8307963132344E-01 -5.7026717698010E-02 - 8 7.0000000000000E-02 2.1326501358617E-01 -6.6191824641203E-02 - 9 8.0000000000000E-02 2.4329983510796E-01 -7.5201963528883E-02 - 10 9.0000000000000E-02 2.7316313538105E-01 -8.4036165337580E-02 - 11 1.0000000000000E-01 3.0283416952941E-01 -9.2673918034524E-02 - 12 1.1000000000000E-01 3.3229243302009E-01 -1.0109521709558E-01 - 13 1.2000000000000E-01 3.6151768560778E-01 -1.0928061376716E-01 - 14 1.3000000000000E-01 3.9048997444046E-01 -1.1721126086257E-01 - 15 1.4000000000000E-01 4.1918965625876E-01 -1.2486895589607E-01 - 16 1.5000000000000E-01 4.4759741862530E-01 -1.3223618137111E-01 - 17 1.6000000000000E-01 4.7569430012577E-01 -1.3929614205397E-01 - 18 1.7000000000000E-01 5.0346170948786E-01 -1.4603279907915E-01 - 19 1.8000000000000E-01 5.3088144356976E-01 -1.5243090074928E-01 - 20 1.9000000000000E-01 5.5793570417536E-01 -1.5847600990893E-01 - 21 2.0000000000000E-01 5.8460711365894E-01 -1.6415452778928E-01 - 22 2.1000000000000E-01 6.1087872928796E-01 -1.6945371423879E-01 - 23 2.2000000000000E-01 6.3673405633877E-01 -1.7436170427335E-01 - 24 2.3000000000000E-01 6.6215705990593E-01 -1.7886752089829E-01 - 25 2.4000000000000E-01 6.8713217541229E-01 -1.8296108417386E-01 - 26 2.5000000000000E-01 7.1164431781314E-01 -1.8663321651505E-01 - 27 2.6000000000000E-01 7.3567888949409E-01 -1.8987564423594E-01 - 28 2.7000000000000E-01 7.5922178686858E-01 -1.9268099536842E-01 - 29 2.8000000000000E-01 7.8225940568736E-01 -1.9504279380390E-01 - 30 2.9000000000000E-01 8.0477864507817E-01 -1.9695544982630E-01 - 31 3.0000000000000E-01 8.2676691034035E-01 -1.9841424712275E-01 - 32 3.1000000000000E-01 8.4821211452465E-01 -1.9941532637719E-01 - 33 3.2000000000000E-01 8.6910267883466E-01 -1.9995566556972E-01 - 34 3.3000000000000E-01 8.8942753189164E-01 -2.0003305712161E-01 - 35 3.4000000000000E-01 9.0917610791006E-01 -1.9964608204298E-01 - 36 3.5000000000000E-01 9.2833834383630E-01 -1.9879408125515E-01 - 37 3.6000000000000E-01 9.4690467550761E-01 -1.9747712427539E-01 - 38 3.7000000000000E-01 9.6486603289331E-01 -1.9569597546527E-01 - 39 3.8000000000000E-01 9.8221383448418E-01 -1.9345205805682E-01 - 40 3.9000000000000E-01 9.9893998089992E-01 -1.9074741618311E-01 - 41 4.0000000000000E-01 1.0150368477882E+00 -1.8758467514992E-01 - 42 4.1000000000000E-01 1.0304972780915E+00 -1.8396700019534E-01 - 43 4.2000000000000E-01 1.0453145737617E+00 -1.7989805399200E-01 - 44 4.3000000000000E-01 1.0594824870029E+00 -1.7538195315394E-01 - 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594 5.9300000000000E+00 6.7475033010505E-03 6.7476210966992E-03 9.6798261798993E-12 - 595 5.9400000000000E+00 6.6901916060788E-03 6.6903080733102E-03 9.1700969671181E-12 - 596 5.9500000000000E+00 6.6333414028446E-03 6.6334565575444E-03 8.6872526887420E-12 - 597 5.9600000000000E+00 6.5769491058255E-03 6.5770629636634E-03 8.2298729227247E-12 - 598 5.9700000000000E+00 6.5210111614021E-03 6.5211237378356E-03 7.7966123988231E-12 - 599 5.9800000000000E+00 6.4655240473750E-03 6.4656353576527E-03 7.3861970865530E-12 - 600 5.9900000000000E+00 6.4104842724914E-03 6.4105943316565E-03 6.9974203723381E-12 - -# -#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) -#scalar-relativistic version 4.0.1 06/04/2019 -# -#While it is not required under the terms of the GNU GPL, it is -#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) -#in any publication utilizing these pseudopotentials. -# -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile - Ba 56.00 9 4 3 psp8 -# -# n l f - 1 0 2.00 - 2 0 2.00 - 2 1 6.00 - 3 0 2.00 - 3 1 6.00 - 3 2 10.00 - 4 0 2.00 - 4 1 6.00 - 4 2 10.00 - 5 0 2.00 - 5 1 6.00 - 5 2 1.00 - 6 0 1.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax - 3 -# -# l, rc, ep, ncon, nbas, qcut - 0 2.92779 0.00000 5 8 4.58118 - 1 2.92559 0.00000 5 8 4.80909 - 2 2.95594 0.00000 5 8 5.73962 - 3 2.52040 0.14815 5 8 7.53728 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 - 4 5 2.29845 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl - 0 2 0.00000 - 1 2 1.60356 - 2 2 1.83660 - 3 2 1.30997 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact - 0 0.00000 0.00000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh - -5.00 3.00 0.02 -# -# OUTPUT GRID -# rlmax, drl - 6.00 0.01 -# -# TEST CONFIGURATIONS -# ncnf - 0 -# nvcnf -# n l f - - -END_PSP diff --git a/tests/BaTiO3_scan/O.psp8 b/tests/BaTiO3_scan/O.psp8 deleted file mode 100644 index b0d73d5c..00000000 --- a/tests/BaTiO3_scan/O.psp8 +++ /dev/null @@ -1,2464 +0,0 @@ -O ONCVPSP-4.0.1 r_core= 1.28926 1.47061 - 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-# -#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) -#scalar-relativistic version 4.0.1 06/04/2019 -# -#While it is not required under the terms of the GNU GPL, it is -#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) -#in any publication utilizing these pseudopotentials. -# -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile - O 8.00 1 2 3 psp8 -# -# n l f - 1 0 2.00 - 2 0 2.00 - 2 1 4.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax - 1 -# -# l, rc, ep, ncon, nbas, qcut - 0 1.28705 0.00000 5 8 8.98916 - 1 1.46383 0.00000 5 8 9.14990 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 - 4 5 0.89909 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl - 0 2 1.51851 - 1 2 1.53631 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact - 0 0.00000 0.00000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh - -5.00 3.00 0.02 -# -# OUTPUT GRID -# rlmax, drl - 6.00 0.01 -# -# TEST CONFIGURATIONS -# ncnf - 0 -# nvcnf -# n l f - - -END_PSP diff --git a/tests/BaTiO3_scan/Ti.psp8 b/tests/BaTiO3_scan/Ti.psp8 deleted file mode 100644 index c3b72cf7..00000000 --- a/tests/BaTiO3_scan/Ti.psp8 +++ /dev/null @@ -1,3071 +0,0 @@ -Ti ONCVPSP-4.0.1 r_core= 2.44814 2.31982 2.25146 - 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595 5.9400000000000E+00 3.1325936035046E-03 3.1326424588210E-03 0.0000000000000E+00 - 596 5.9500000000000E+00 3.0927968235444E-03 3.0928450579004E-03 0.0000000000000E+00 - 597 5.9600000000000E+00 3.0534946036877E-03 3.0535422252354E-03 0.0000000000000E+00 - 598 5.9700000000000E+00 3.0146810060670E-03 3.0147280228466E-03 0.0000000000000E+00 - 599 5.9800000000000E+00 2.9763501602306E-03 2.9763965801723E-03 0.0000000000000E+00 - 600 5.9900000000000E+00 2.9384962624496E-03 2.9385420933752E-03 0.0000000000000E+00 - -# -#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) -#scalar-relativistic version 4.0.1 06/04/2019 -# -#While it is not required under the terms of the GNU GPL, it is -#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) -#in any publication utilizing these pseudopotentials. -# -# ATOM AND REFERENCE CONFIGURATION -# atsym z nc nv iexc psfile - Ti 22.00 3 4 3 psp8 -# -# n l f - 1 0 2.00 - 2 0 2.00 - 2 1 6.00 - 3 0 2.00 - 3 1 6.00 - 4 0 2.00 - 3 2 2.00 -# -# PSEUDOPOTENTIAL AND OPTIMIZATION -# lmax - 2 -# -# l, rc, ep, ncon, nbas, qcut - 0 2.44202 0.00000 5 8 3.75809 - 1 2.31661 0.00000 5 8 6.54321 - 2 2.24789 0.00000 5 8 7.03480 -# -# LOCAL POTENTIAL -# lloc, lpopt, rc(5), dvloc0 - 4 5 1.62740 0.00000 -# -# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs -# l, nproj, debl - 0 2 1.50000 - 1 2 2.12460 - 2 2 1.17895 -# -# MODEL CORE CHARGE -# icmod, fcfact, rcfact - 0 0.00000 0.00000 -# -# LOG DERIVATIVE ANALYSIS -# epsh1, epsh2, depsh - -5.00 3.00 0.02 -# -# OUTPUT GRID -# rlmax, drl - 6.00 0.01 -# -# TEST CONFIGURATIONS -# ncnf - 0 -# nvcnf -# n l f - - -END_PSP diff --git a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.inpt b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.inpt deleted file mode 100644 index 6ab70863..00000000 --- a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.inpt +++ /dev/null @@ -1,16 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -CELL: 7.63 7.63 7.63 -MESH_SPACING: 0.10 -BC: P P P -EXCHANGE_CORRELATION: SCAN -# EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 5e-6 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 -# CALC_PRES: 1 diff --git a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.ion b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.ion deleted file mode 100644 index 2d278daa..00000000 --- a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.ion +++ /dev/null @@ -1,40 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../Ba.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../Ti.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../O.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows - 4.052740031589397 7.190115020153727 3.856885000727702 - 7.090600941523509 3.476460666072041 3.727807248988862 - 3.601707961096307 3.648353082729004 0.199860166191001 - diff --git a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout deleted file mode 100644 index f25929a5..00000000 --- a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout +++ /dev/null @@ -1,133 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:59 * -*************************************************************************** - Input parameters -*************************************************************************** -CELL: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 76 76 76 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 50 -NSTATES: 29 -EXCHANGE_CORRELATION: SCAN -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 5.00E-06 -TOL_POISSON: 5.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 5.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 1.01E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_scan.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.100395 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_scan.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../Ba.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.32 6.32 6.32 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../Ti.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.32 6.32 6.32 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../O.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.43 6.43 6.43 -Number of atoms of type 3 : 3 -Estimated total memory usage : 1.58 GB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6355258197E+01 1.696E-01 190.093 -2 -2.6352335288E+01 7.421E-02 190.096 -3 -2.6350677115E+01 4.706E-02 429.361 -4 -2.6352016275E+01 3.533E-02 337.361 -5 -2.6350017841E+01 1.132E-02 337.766 -6 -2.6350082528E+01 6.960E-03 336.338 -7 -2.6350148826E+01 2.135E-03 335.659 -8 -2.6350185841E+01 9.162E-04 332.048 -9 -2.6350189817E+01 7.829E-04 332.145 -10 -2.6350189804E+01 2.039E-04 331.829 -11 -2.6350189741E+01 8.830E-05 331.049 -12 -2.6350189842E+01 1.910E-05 330.992 -13 -2.6350189825E+01 1.210E-05 330.441 -14 -2.6350189893E+01 4.600E-06 329.434 -Total number of SCF: 14 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.6350189893E+01 (Ha/atom) -Total free energy : -1.3175094947E+02 (Ha) -Band structure energy : -1.2242862137E+01 (Ha) -Exchange correlation energy : -2.1936798646E+01 (Ha) -Self and correction energy : -2.0603305348E+02 (Ha) -Entropy*kb*T : -4.1200500229E-10 (Ha) -Fermi level : 2.3244610015E-01 (Ha) -Average force : 1.1768698827E-01 (Ha/Bohr) -Maximum force : 2.6080650228E-01 (Ha/Bohr) -Time for force calculation : 11.073 (sec) -Stress (GPa): - -30.9460084049 5.4700780541 -2.9314009801 - 5.4700780541 -33.4505598036 2.2072534951 - -2.9314009801 2.2072534951 -44.3293627130 -Pressure : 3.6241976974E+01 (GPa) -Maximum stress : 4.4329362713E+01 (GPa) -Time for stress calculation : 30.953 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 4684.660 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refstatic b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refstatic deleted file mode 100644 index 6b094259..00000000 --- a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0040796378 0.0042386409 -0.0255694070 - 0.0889834183 0.1760456074 -0.1706163152 - 0.0072441144 -0.0686191019 0.0775418972 - -0.0262660228 -0.0810626773 0.0596709951 - -0.0658818721 -0.0306024691 0.0589728300 diff --git a/tests/BaTiO3_scan/standard/BaTiO3_scan.inpt b/tests/BaTiO3_scan/standard/BaTiO3_scan.inpt deleted file mode 100644 index d1f3cdaa..00000000 --- a/tests/BaTiO3_scan/standard/BaTiO3_scan.inpt +++ /dev/null @@ -1,16 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -CELL: 7.63 7.63 7.63 -MESH_SPACING: 0.15 -BC: P P P -EXCHANGE_CORRELATION: SCAN -# EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 -# CALC_PRES: 1 diff --git a/tests/BaTiO3_scan/standard/BaTiO3_scan.ion b/tests/BaTiO3_scan/standard/BaTiO3_scan.ion deleted file mode 100644 index 2d278daa..00000000 --- a/tests/BaTiO3_scan/standard/BaTiO3_scan.ion +++ /dev/null @@ -1,40 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../Ba.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../Ti.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../O.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows - 4.052740031589397 7.190115020153727 3.856885000727702 - 7.090600941523509 3.476460666072041 3.727807248988862 - 3.601707961096307 3.648353082729004 0.199860166191001 - diff --git a/tests/BaTiO3_scan/standard/BaTiO3_scan.refout b/tests/BaTiO3_scan/standard/BaTiO3_scan.refout deleted file mode 100644 index ef4ce185..00000000 --- a/tests/BaTiO3_scan/standard/BaTiO3_scan.refout +++ /dev/null @@ -1,132 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:11:43 * -*************************************************************************** - Input parameters -*************************************************************************** -CELL: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 51 51 51 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 42 -NSTATES: 29 -EXCHANGE_CORRELATION: SCAN -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-05 -TOL_POISSON: 1.00E-07 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-07 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 2.24E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_scan.out -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.149608 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_scan.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../Ba.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.43 6.43 6.43 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../Ti.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.43 6.43 6.43 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../O.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.43 6.43 6.43 -Number of atoms of type 3 : 3 -Estimated total memory usage : 487.81 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6403757680E+01 1.744E-01 46.488 -2 -2.6353424356E+01 6.917E-02 46.489 -3 -2.6350673299E+01 4.399E-02 106.583 -4 -2.6351927874E+01 3.343E-02 80.680 -5 -2.6350182901E+01 1.004E-02 79.901 -6 -2.6350201740E+01 5.998E-03 79.588 -7 -2.6350241160E+01 1.971E-03 79.163 -8 -2.6350255096E+01 5.410E-04 78.989 -9 -2.6350255030E+01 3.321E-04 78.905 -10 -2.6350254981E+01 6.931E-05 78.770 -11 -2.6350255493E+01 2.989E-05 79.178 -12 -2.6350255179E+01 1.290E-05 78.503 -13 -2.6350255286E+01 4.090E-06 78.546 -Total number of SCF: 13 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.6350255286E+01 (Ha/atom) -Total free energy : -1.3175127643E+02 (Ha) -Band structure energy : -1.2240565145E+01 (Ha) -Exchange correlation energy : -2.1937471756E+01 (Ha) -Self and correction energy : -2.0603306046E+02 (Ha) -Entropy*kb*T : -5.0306689308E-09 (Ha) -Fermi level : 2.3010202035E-01 (Ha) -Average force : 1.1857986806E-01 (Ha/Bohr) -Maximum force : 2.6118727803E-01 (Ha/Bohr) -Time for force calculation : 3.858 (sec) -Stress (GPa): - -30.9603637231 5.4660500698 -2.9258960015 - 5.4660500698 -33.3223183886 2.1573097205 - -2.9258960015 2.1573097205 -44.2850231088 -Pressure : 3.6189235073E+01 (GPa) -Maximum stress : 4.4285023109E+01 (GPa) -Time for stress calculation : 10.461 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 1049.361 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_scan/standard/BaTiO3_scan.refstatic b/tests/BaTiO3_scan/standard/BaTiO3_scan.refstatic deleted file mode 100644 index 10aaf949..00000000 --- a/tests/BaTiO3_scan/standard/BaTiO3_scan.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0029186952 0.0040993409 -0.0274703224 - 0.0919564742 0.1757164144 -0.1699604153 - 0.0068038701 -0.0659876462 0.0792493394 - -0.0286321106 -0.0830746655 0.0605833034 - -0.0672095386 -0.0307534436 0.0575980949 diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.inpt b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.inpt deleted file mode 100644 index 1c59ad87..00000000 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.inpt +++ /dev/null @@ -1,15 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -MESH_SPACING: 0.13 -BC: P P P -EXCHANGE_CORRELATION: vdWDF1 -TOL_SCF: 1e-6 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 -VDWDF_GEN_KERNEL: 0 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.ion b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.ion deleted file mode 100644 index a02aa831..00000000 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.ion +++ /dev/null @@ -1,39 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows -4.052740031589397 7.190115020153727 3.856885000727702 -7.090600941523509 3.476460666072041 3.727807248988862 -3.601707961096307 3.648353082729004 0.199860166191001 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout deleted file mode 100644 index 1d840dbb..00000000 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout +++ /dev/null @@ -1,137 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:22:04 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 59 59 59 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 45 -NSTATES: 29 -EXCHANGE_CORRELATION: vdWDF1 -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 1.67E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_vdWDF1.out -VDWDF_GEN_KERNEL: 0 -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.129322 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_vdWDF1.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.60 6.60 6.60 -Number of atoms of type 3 : 3 -Estimated total memory usage : 755.25 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7467246218E+01 1.606E-01 84.332 -2 -2.7432665695E+01 6.213E-02 84.338 -3 -2.7429787341E+01 4.515E-02 26.114 -4 -2.7431611481E+01 4.174E-02 25.605 -5 -2.7429270287E+01 1.313E-02 25.478 -6 -2.7429142879E+01 6.226E-03 24.638 -7 -2.7429128295E+01 2.073E-03 24.710 -8 -2.7429127772E+01 7.158E-04 25.062 -9 -2.7429127881E+01 6.320E-04 24.790 -10 -2.7429127815E+01 4.104E-04 24.293 -11 -2.7429127649E+01 1.576E-04 24.030 -12 -2.7429127628E+01 2.696E-05 23.936 -13 -2.7429127634E+01 1.091E-05 23.572 -14 -2.7429127629E+01 2.943E-06 24.161 -15 -2.7429127637E+01 2.009E-06 22.800 -16 -2.7429127638E+01 6.736E-07 23.337 -Total number of SCF: 16 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7429127638E+01 (Ha/atom) -Total free energy : -1.3714563819E+02 (Ha) -Band structure energy : -1.0853387257E+01 (Ha) -Exchange correlation energy : -2.8786871125E+01 (Ha) -Self and correction energy : -1.8459033661E+02 (Ha) -Entropy*kb*T : -2.4082566624E-11 (Ha) -Fermi level : 3.0128488442E-01 (Ha) -vdWDF energy : 3.0377192106E-01 (Ha) -Average force : 1.1322845823E-01 (Ha/Bohr) -Maximum force : 2.4986858019E-01 (Ha/Bohr) -Time for force calculation : 7.529 (sec) -Stress (GPa): - -39.9968303160 5.4598542059 -3.3000424155 - 5.4598542059 -42.5525449216 1.8283701227 - -3.3000424155 1.8283701227 -53.5238270157 -Pressure : 4.5357734084E+01 (GPa) -Maximum stress : 5.3523827016E+01 (GPa) -Time for stress calculation : 19.503 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 495.779 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic deleted file mode 100644 index 061682c0..00000000 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0023446012 0.0052586914 -0.0242681149 - 0.0806729534 0.1715942112 -0.1627317075 - 0.0060326514 -0.0601291646 0.0788478602 - -0.0189903454 -0.0827602069 0.0603324339 - -0.0653706583 -0.0339635311 0.0478195283 diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt deleted file mode 100644 index b8dc4a85..00000000 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt +++ /dev/null @@ -1,15 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -MESH_SPACING: 0.16 -BC: P P P -EXCHANGE_CORRELATION: vdWDF1 -TOL_SCF: 1e-6 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 -VDWDF_GEN_KERNEL: 0 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.ion b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.ion deleted file mode 100644 index a02aa831..00000000 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.ion +++ /dev/null @@ -1,39 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows -4.052740031589397 7.190115020153727 3.856885000727702 -7.090600941523509 3.476460666072041 3.727807248988862 -3.601707961096307 3.648353082729004 0.199860166191001 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout deleted file mode 100644 index b434be2f..00000000 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout +++ /dev/null @@ -1,137 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:11:48 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 48 48 48 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 40 -NSTATES: 29 -EXCHANGE_CORRELATION: vdWDF1 -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 2.53E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_vdWDF1.out -VDWDF_GEN_KERNEL: 0 -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.158958 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_vdWDF1.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.52 6.52 6.52 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.52 6.52 6.52 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.68 6.68 6.68 -Number of atoms of type 3 : 3 -Estimated total memory usage : 406.69 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7473376114E+01 1.622E-01 37.696 -2 -2.7432780397E+01 6.193E-02 37.697 -3 -2.7429848575E+01 4.546E-02 11.615 -4 -2.7431134845E+01 3.837E-02 11.303 -5 -2.7429255124E+01 1.253E-02 11.686 -6 -2.7429149395E+01 5.499E-03 11.149 -7 -2.7429143477E+01 1.756E-03 10.996 -8 -2.7429143590E+01 6.786E-04 10.973 -9 -2.7429143620E+01 4.732E-04 10.825 -10 -2.7429143624E+01 3.296E-04 11.266 -11 -2.7429143528E+01 8.714E-05 10.784 -12 -2.7429143531E+01 2.168E-05 10.593 -13 -2.7429143534E+01 1.138E-05 10.419 -14 -2.7429143535E+01 3.554E-06 10.431 -15 -2.7429143530E+01 1.946E-06 10.288 -16 -2.7429143534E+01 6.636E-07 10.368 -Total number of SCF: 16 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7429143534E+01 (Ha/atom) -Total free energy : -1.3714571767E+02 (Ha) -Band structure energy : -1.0853461051E+01 (Ha) -Exchange correlation energy : -2.8786866605E+01 (Ha) -Self and correction energy : -1.8459007888E+02 (Ha) -Entropy*kb*T : -7.0115601881E-11 (Ha) -Fermi level : 3.0219405526E-01 (Ha) -vdWDF energy : 3.0377078933E-01 (Ha) -Average force : 1.1321617488E-01 (Ha/Bohr) -Maximum force : 2.4983076399E-01 (Ha/Bohr) -Time for force calculation : 4.425 (sec) -Stress (GPa): - -40.0090076622 5.4587593075 -3.3004087531 - 5.4587593075 -42.5684608940 1.8262258876 - -3.3004087531 1.8262258876 -53.5372524396 -Pressure : 4.5371573665E+01 (GPa) -Maximum stress : 5.3537252440E+01 (GPa) -Time for stress calculation : 11.191 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 228.157 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic deleted file mode 100644 index 7029c0de..00000000 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0023421264 0.0052613781 -0.0242679780 - 0.0806576614 0.1715570575 -0.1627203992 - 0.0060377003 -0.0600897769 0.0788622413 - -0.0189801965 -0.0827617138 0.0603303953 - -0.0653730389 -0.0339669449 0.0477957406 diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.inpt b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.inpt deleted file mode 100644 index a8ccfa90..00000000 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.inpt +++ /dev/null @@ -1,15 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -MESH_SPACING: 0.13 -BC: P P P -EXCHANGE_CORRELATION: vdWDF2 -TOL_SCF: 1e-6 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 -VDWDF_GEN_KERNEL: 1 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.ion b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.ion deleted file mode 100644 index a02aa831..00000000 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.ion +++ /dev/null @@ -1,39 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows -4.052740031589397 7.190115020153727 3.856885000727702 -7.090600941523509 3.476460666072041 3.727807248988862 -3.601707961096307 3.648353082729004 0.199860166191001 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout deleted file mode 100644 index 5daa78b6..00000000 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout +++ /dev/null @@ -1,137 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:25:24 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 59 59 59 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 45 -NSTATES: 29 -EXCHANGE_CORRELATION: vdWDF2 -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 1.67E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_vdWDF2.out -VDWDF_GEN_KERNEL: 1 -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.129322 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_vdWDF2.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.60 6.60 6.60 -Number of atoms of type 3 : 3 -Estimated total memory usage : 755.25 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7525135815E+01 1.640E-01 90.933 -2 -2.7487394538E+01 6.179E-02 90.936 -3 -2.7483928257E+01 4.521E-02 28.239 -4 -2.7485221924E+01 4.150E-02 27.563 -5 -2.7482170512E+01 1.334E-02 27.680 -6 -2.7481946863E+01 7.169E-03 27.343 -7 -2.7481854080E+01 1.851E-03 26.826 -8 -2.7481851215E+01 8.322E-04 27.180 -9 -2.7481850915E+01 6.041E-04 26.406 -10 -2.7481850805E+01 3.831E-04 25.855 -11 -2.7481850670E+01 1.530E-04 25.595 -12 -2.7481850649E+01 2.438E-05 25.454 -13 -2.7481850631E+01 1.018E-05 24.819 -14 -2.7481850645E+01 2.393E-06 25.236 -15 -2.7481850643E+01 1.285E-06 24.190 -16 -2.7481850644E+01 6.093E-07 24.375 -Total number of SCF: 16 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7481850644E+01 (Ha/atom) -Total free energy : -1.3740925322E+02 (Ha) -Band structure energy : -1.0925124216E+01 (Ha) -Exchange correlation energy : -2.9060121080E+01 (Ha) -Self and correction energy : -1.8459033661E+02 (Ha) -Entropy*kb*T : -2.4082583498E-11 (Ha) -Fermi level : 2.9615341449E-01 (Ha) -vdWDF energy : 2.8213249378E-01 (Ha) -Average force : 1.1114856646E-01 (Ha/Bohr) -Maximum force : 2.4133328110E-01 (Ha/Bohr) -Time for force calculation : 8.256 (sec) -Stress (GPa): - -42.9284892364 5.6218969986 -3.7719755451 - 5.6218969986 -45.4039067418 1.4614827135 - -3.7719755451 1.4614827135 -56.8521340620 -Pressure : 4.8394843347E+01 (GPa) -Maximum stress : 5.6852134062E+01 (GPa) -Time for stress calculation : 21.139 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 713.856 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic deleted file mode 100644 index cc45f9f9..00000000 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0011340246 0.0073448538 -0.0249717809 - 0.0739307768 0.1673612554 -0.1573728153 - 0.0057630900 -0.0537194979 0.0806682155 - -0.0119933715 -0.0848367710 0.0619608412 - -0.0665664706 -0.0361498402 0.0397155396 diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt deleted file mode 100644 index 7d3424b9..00000000 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt +++ /dev/null @@ -1,15 +0,0 @@ -# nprocs: 1 -# Test: BaTiO3 # -LATVEC: -1 0 0 -0 1 0 -0 0 1 -LATVEC_SCALE: 7.63 7.63 7.63 -MESH_SPACING: 0.24 -BC: P P P -EXCHANGE_CORRELATION: vdWDF2 -TOL_SCF: 1e-6 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -CALC_STRESS: 1 -VDWDF_GEN_KERNEL: 1 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.ion b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.ion deleted file mode 100644 index a02aa831..00000000 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.ion +++ /dev/null @@ -1,39 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# PSEUDO_POT: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Ba # atom type -PSEUDO_POT: ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -7.540463013371621 7.248833728543416 7.518607464589964 - -# 0 0 0 - -ATOM_TYPE: Ti # atom type -PSEUDO_POT: ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 1 # number of atoms of this type -COORD: # coordinates follows -3.725768164762889 3.878328962888697 3.426961342823767 - -#0.5 0.5 0.5 - -ATOM_TYPE: O # atom type -PSEUDO_POT: ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -N_TYPE_ATOM: 3 # number of atoms of this type -COORD: # coordinates follows -4.052740031589397 7.190115020153727 3.856885000727702 -7.090600941523509 3.476460666072041 3.727807248988862 -3.601707961096307 3.648353082729004 0.199860166191001 \ No newline at end of file diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout deleted file mode 100644 index 67a72c87..00000000 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout +++ /dev/null @@ -1,135 +0,0 @@ -*************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * -* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:14:52 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 7.630000 7.630000 7.630000 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 32 32 32 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -ELEC_TEMP_TYPE: gaussian -SMEARING: 0.007349864 -CHEB_DEGREE: 31 -NSTATES: 29 -EXCHANGE_CORRELATION: vdWDF2 -CALC_STRESS: 1 -MAXIT_SCF: 100 -TOL_SCF: 1.00E-06 -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 5.69E-05 -PRECOND_KERKER_KTF: 1.00 -PRECOND_KERKER_THRESH: 0.10 -MIXING_PARAMETER: 0.30 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.50 -RHO_TRIGGER: 4 -FIX_RAND: 0 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -OUTPUT_FILE: BaTiO3_vdWDF2.out -VDWDF_GEN_KERNEL: 1 -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors: -7.630000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 7.630000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 7.630000000000000 -Volume : 4.4419494700E+02 (Bohr^3) -*************************************************************************** - Initialization -*************************************************************************** -Mesh spacing : 0.238437 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_vdWDF2.out -Total number of atom types : 3 -Total number of atoms : 5 -Total number of electrons : 40 -Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../../../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 1 : 6.68 6.68 6.68 -Number of atoms of type 1 : 1 -Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../../../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 2 : 6.91 6.91 6.91 -Number of atoms of type 2 : 1 -Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -lloc : 4 -Pseudocharge radii of atom type 3 : 6.91 6.91 6.91 -Number of atoms of type 3 : 3 -Estimated total memory usage : 120.50 MB -===================================================================== - Self Consistent Field (SCF#1) -===================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7542836689E+01 1.667E-01 9.427 -2 -2.7488536695E+01 5.861E-02 9.429 -3 -2.7484099556E+01 4.244E-02 2.894 -4 -2.7484973918E+01 3.913E-02 2.545 -5 -2.7482188614E+01 1.146E-02 2.848 -6 -2.7481999585E+01 5.612E-03 2.695 -7 -2.7481948626E+01 2.858E-03 2.473 -8 -2.7481938273E+01 3.719E-04 2.495 -9 -2.7481938365E+01 2.836E-04 2.422 -10 -2.7481938330E+01 4.634E-05 2.415 -11 -2.7481938352E+01 2.952E-05 2.440 -12 -2.7481938331E+01 5.534E-06 2.412 -13 -2.7481938370E+01 2.679E-06 2.349 -14 -2.7481938335E+01 8.425E-07 2.338 -Total number of SCF: 14 -==================================================================== - Energy -==================================================================== -Free energy per atom : -2.7481938335E+01 (Ha/atom) -Total free energy : -1.3740969168E+02 (Ha) -Band structure energy : -1.0924769253E+01 (Ha) -Exchange correlation energy : -2.9059733258E+01 (Ha) -Self and correction energy : -1.8458876098E+02 (Ha) -Entropy*kb*T : -1.3725315276E-10 (Ha) -Fermi level : 2.9768901024E-01 (Ha) -vdWDF energy : 2.8208249737E-01 (Ha) -Average force : 1.1105834369E-01 (Ha/Bohr) -Maximum force : 2.4110258062E-01 (Ha/Bohr) -Time for force calculation : 1.948 (sec) -Stress (GPa): - -43.2625361945 5.6033897171 -3.7700571675 - 5.6033897171 -45.8886208441 1.4427492442 - -3.7700571675 1.4427492442 -57.2523859292 -Pressure : 4.8801180989E+01 (GPa) -Maximum stress : 5.7252385929E+01 (GPa) -Time for stress calculation : 4.807 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 237.364 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410) * -* {Preliminary developments: U.S. NSF (1333500,1553212)} * -*************************************************************************** - diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic deleted file mode 100644 index c8fb8f8f..00000000 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic +++ /dev/null @@ -1,15 +0,0 @@ -*************************************************************************** - Atom positions -*************************************************************************** -Cartesian coordinates of atoms (Bohr): - 7.5404630134 7.2488337285 7.5186074646 - 3.7257681648 3.8783289629 3.4269613428 - 4.0527400316 7.1901150202 3.8568850007 - 7.0906009415 3.4764606661 3.7278072490 - 3.6017079611 3.6483530827 0.1998601662 -Atomic forces (Ha/Bohr): - -0.0011352452 0.0069220737 -0.0249181233 - 0.0740962666 0.1673624559 -0.1569394979 - 0.0058541926 -0.0527945920 0.0822331867 - -0.0131061080 -0.0861667418 0.0611248227 - -0.0657091059 -0.0353231959 0.0384996118 diff --git a/tests/C_HSE_aux/.DS_Store b/tests/C_HSE_aux/.DS_Store deleted file mode 100644 index feb0f2c6d84faf5e933ce065916fa25bff55b133..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHK%}&BV5S|5;B9d@W!?B515)p{Tcxez{z#2WM!Bz+~)-C~RV;Yhk{dphbllVN& z>@JCjaPUA3*=c6J>F&%n^Ci360RYwr+xq}T05DJqGaG1r5t=8Rk(3(AATqH=3mmw^ zCxpRFv>wn5Xa@cp1GIMw&;t*;Xut1Y+R0CDH0--RcQNY2?fc$vRH=NjR64V^o;9*Y z-ng-QJhDg5C>%DN!4Auh$O7 zItwa%vdW%Xzafw8cf<|4(!lA3UgenB*OmYw{g^5HQLD4?~ Mf(C6g150J#3%VVWDF6Tf 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 0abee896..1b7ace45 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 22-Nov-2022 Start time: 15:15:48 * +* Date: 10-Dec-2022 Start time: 22:23:42 * *************************************************************************** Input parameters *************************************************************************** @@ -82,79 +82,79 @@ Estimated total memory usage : 796.00 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.3674593716E+00 4.003E-01 122.734 -2 -5.5207343658E+00 2.442E-01 122.735 -3 -5.5444494401E+00 1.984E-01 70.858 -4 -5.5381121407E+00 1.385E-01 71.421 -5 -5.5312149773E+00 4.047E-02 67.590 -6 -5.5313660279E+00 2.229E-02 68.853 -7 -5.5314167259E+00 1.330E-02 67.726 -8 -5.5314756784E+00 1.067E-02 67.840 -9 -5.5314506215E+00 1.847E-03 67.534 -10 -5.5314521624E+00 1.139E-03 62.548 -11 -5.5314520313E+00 2.124E-04 56.205 +1 -5.3674593716E+00 4.003E-01 125.918 +2 -5.5207343658E+00 2.442E-01 125.921 +3 -5.5444494401E+00 1.984E-01 72.469 +4 -5.5381121407E+00 1.385E-01 72.387 +5 -5.5312149773E+00 4.047E-02 68.447 +6 -5.5313660279E+00 2.229E-02 70.074 +7 -5.5314167259E+00 1.330E-02 68.568 +8 -5.5314756784E+00 1.067E-02 69.159 +9 -5.5314506215E+00 1.847E-03 68.290 +10 -5.5314521624E+00 1.139E-03 63.059 +11 -5.5314520313E+00 2.124E-04 56.800 Total number of SCF: 11 No.1 Exx outer loop: -1 -5.4735347983E+00 1.709E-03 76.469 -2 -5.4742773067E+00 2.065E-02 76.472 -3 -5.4743362909E+00 1.698E-02 62.337 -4 -5.4743405650E+00 1.820E-02 60.734 -5 -5.4743478454E+00 1.845E-02 66.355 -6 -5.4743752527E+00 2.078E-02 67.644 -7 -5.4744006891E+00 2.229E-02 67.664 -8 -5.4744085898E+00 2.268E-02 59.942 -9 -5.4743890008E+00 2.138E-02 62.789 -10 -5.4744604862E+00 2.667E-02 69.233 -11 -5.4742066340E+00 6.334E-03 73.565 -12 -5.4741886397E+00 3.415E-04 71.105 -13 -5.4741888785E+00 7.600E-04 66.874 -14 -5.4741886488E+00 8.129E-05 61.875 -15 -5.4741886641E+00 2.503E-05 57.669 -16 -5.4741886488E+00 2.253E-05 59.544 -17 -5.4741886521E+00 1.068E-05 53.439 -18 -5.4741886523E+00 5.393E-06 53.073 -19 -5.4741886464E+00 3.022E-06 50.408 -20 -5.4741886535E+00 1.701E-06 54.165 -21 -5.4741886511E+00 9.704E-07 53.972 +1 -5.4735347983E+00 1.709E-03 78.410 +2 -5.4742773067E+00 2.065E-02 78.413 +3 -5.4743362909E+00 1.698E-02 63.323 +4 -5.4743405650E+00 1.820E-02 61.191 +5 -5.4743478454E+00 1.845E-02 67.191 +6 -5.4743752527E+00 2.078E-02 68.850 +7 -5.4744006891E+00 2.229E-02 68.785 +8 -5.4744085898E+00 2.268E-02 60.675 +9 -5.4743890008E+00 2.138E-02 63.335 +10 -5.4744604862E+00 2.667E-02 70.384 +11 -5.4742066340E+00 6.334E-03 74.483 +12 -5.4741886397E+00 3.415E-04 71.597 +13 -5.4741888785E+00 7.600E-04 68.121 +14 -5.4741886488E+00 8.129E-05 62.576 +15 -5.4741886641E+00 2.503E-05 58.251 +16 -5.4741886488E+00 2.253E-05 59.752 +17 -5.4741886521E+00 1.068E-05 54.269 +18 -5.4741886523E+00 5.393E-06 54.438 +19 -5.4741886464E+00 3.022E-06 51.685 +20 -5.4741886535E+00 1.701E-06 53.746 +21 -5.4741886511E+00 9.704E-07 53.794 Total number of SCF: 21 Exx outer loop error: 1.7101e-04 No.2 Exx outer loop: -1 -5.4742485872E+00 2.448E-04 73.155 -2 -5.4742530766E+00 1.543E-03 73.155 -3 -5.4742526767E+00 4.657E-04 65.899 -4 -5.4742526735E+00 5.569E-04 62.411 -5 -5.4742525603E+00 8.613E-05 62.374 -6 -5.4742525576E+00 4.804E-05 57.427 -7 -5.4742525550E+00 4.564E-05 56.499 -8 -5.4742525547E+00 1.377E-05 57.692 -9 -5.4742525484E+00 4.613E-06 53.586 -10 -5.4742525530E+00 2.365E-06 50.748 -11 -5.4742525566E+00 2.335E-06 53.117 -12 -5.4742525573E+00 9.131E-07 53.532 +1 -5.4742485872E+00 2.448E-04 72.514 +2 -5.4742530766E+00 1.543E-03 72.516 +3 -5.4742526767E+00 4.657E-04 65.485 +4 -5.4742526735E+00 5.569E-04 62.013 +5 -5.4742525603E+00 8.613E-05 62.243 +6 -5.4742525576E+00 4.804E-05 57.632 +7 -5.4742525550E+00 4.564E-05 56.208 +8 -5.4742525547E+00 1.377E-05 57.123 +9 -5.4742525484E+00 4.613E-06 54.244 +10 -5.4742525530E+00 2.365E-06 51.340 +11 -5.4742525566E+00 2.335E-06 53.399 +12 -5.4742525573E+00 9.131E-07 53.267 Total number of SCF: 12 Exx outer loop error: 1.1031e-05 No.3 Exx outer loop: -1 -5.4742530695E+00 9.590E-05 71.238 -2 -5.4742531054E+00 1.318E-04 71.238 -3 -5.4742531146E+00 1.899E-04 62.416 -4 -5.4742531027E+00 6.991E-05 59.399 -5 -5.4742530990E+00 2.636E-05 56.340 -6 -5.4742530995E+00 5.973E-06 53.020 -7 -5.4742531048E+00 1.374E-06 50.515 -8 -5.4742531031E+00 8.088E-07 47.282 +1 -5.4742530695E+00 9.590E-05 71.845 +2 -5.4742531054E+00 1.318E-04 71.846 +3 -5.4742531146E+00 1.899E-04 62.705 +4 -5.4742531027E+00 6.991E-05 59.550 +5 -5.4742530990E+00 2.636E-05 56.267 +6 -5.4742530995E+00 5.973E-06 53.471 +7 -5.4742531048E+00 1.374E-06 51.206 +8 -5.4742531031E+00 8.088E-07 47.755 Total number of SCF: 8 Exx outer loop error: 9.4686e-07 No.4 Exx outer loop: -1 -5.4742531177E+00 3.148E-05 71.973 -2 -5.4742531053E+00 2.112E-05 71.974 -3 -5.4742531149E+00 2.296E-06 59.515 -4 -5.4742531242E+00 1.081E-06 53.975 -5 -5.4742531224E+00 2.054E-06 50.674 -6 -5.4742531136E+00 8.525E-07 53.312 +1 -5.4742531177E+00 3.148E-05 71.965 +2 -5.4742531053E+00 2.112E-05 71.966 +3 -5.4742531149E+00 2.296E-06 59.338 +4 -5.4742531242E+00 1.081E-06 54.092 +5 -5.4742531224E+00 2.054E-06 51.259 +6 -5.4742531136E+00 8.525E-07 53.801 Total number of SCF: 6 Exx outer loop error: 6.1441e-08 ==================================================================== @@ -169,18 +169,18 @@ Entropy*kb*T : -8.4747827592E-12 (Ha) Fermi level : 6.5784246442E-01 (Ha) Average force : 5.8548846069E-01 (Ha/Bohr) Maximum force : 5.8548846069E-01 (Ha/Bohr) -Time for force calculation : 50.609 (sec) +Time for force calculation : 52.854 (sec) Stress (GPa): -267.4658476595 -319.8915477267 -319.8915536426 -319.8915477267 -267.4656690747 -319.8915710039 -319.8915536426 -319.8915710039 -267.4659642143 Pressure : 2.6746582698E+02 (GPa) Maximum stress : 3.1989157100E+02 (GPa) -Time for stress calculation : 287.872 (sec) +Time for stress calculation : 290.186 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4085.108 sec +Total walltime : 4126.565 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/C_HSE_aux/standard/C_HSE_aux.refout b/tests/C_HSE_aux/standard/C_HSE_aux.refout index c11fa59b..2999b2af 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 22-Nov-2022 Start time: 10:24:45 * +* Date: 10-Dec-2022 Start time: 21:16:17 * *************************************************************************** Input parameters *************************************************************************** @@ -82,75 +82,75 @@ Estimated total memory usage : 335.81 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.4547916343E+00 3.774E-01 43.509 -2 -5.5302160012E+00 2.392E-01 43.511 -3 -5.5414483204E+00 1.805E-01 21.239 -4 -5.5361128508E+00 1.258E-01 22.951 -5 -5.5312307595E+00 2.370E-02 22.877 -6 -5.5313658313E+00 1.410E-02 20.773 -7 -5.5314264619E+00 6.820E-03 20.921 -8 -5.5314492052E+00 4.438E-03 20.416 -9 -5.5314504582E+00 1.199E-03 21.086 -10 -5.5314512482E+00 5.294E-04 19.762 +1 -5.4547916343E+00 3.774E-01 45.017 +2 -5.5302160012E+00 2.392E-01 45.020 +3 -5.5414483204E+00 1.805E-01 22.306 +4 -5.5361128508E+00 1.258E-01 24.195 +5 -5.5312307595E+00 2.370E-02 24.284 +6 -5.5313658313E+00 1.410E-02 22.362 +7 -5.5314264619E+00 6.820E-03 22.077 +8 -5.5314492052E+00 4.438E-03 21.922 +9 -5.5314504582E+00 1.199E-03 22.768 +10 -5.5314512482E+00 5.294E-04 20.982 Total number of SCF: 10 No.1 Exx outer loop: -1 -5.4720419615E+00 2.513E-03 27.596 -2 -5.4727344391E+00 1.901E-02 27.598 -3 -5.4727747820E+00 1.775E-02 20.647 -4 -5.4727658511E+00 1.763E-02 20.618 -5 -5.4727785018E+00 1.829E-02 20.471 -6 -5.4727567365E+00 1.703E-02 20.402 -7 -5.4727747508E+00 1.822E-02 20.302 -8 -5.4726402389E+00 6.605E-03 22.760 -9 -5.4726188577E+00 1.749E-03 21.669 -10 -5.4726254103E+00 4.153E-03 21.039 -11 -5.4726195464E+00 2.434E-04 21.223 -12 -5.4726195997E+00 2.168E-04 19.385 -13 -5.4726195897E+00 5.105E-05 19.205 -14 -5.4726195938E+00 1.152E-05 18.697 -15 -5.4726195806E+00 6.002E-06 18.220 -16 -5.4726195941E+00 4.198E-06 18.183 -17 -5.4726195936E+00 2.875E-06 18.119 -18 -5.4726195924E+00 6.882E-07 15.686 +1 -5.4720419615E+00 2.513E-03 29.701 +2 -5.4727344391E+00 1.901E-02 29.704 +3 -5.4727747820E+00 1.775E-02 22.791 +4 -5.4727658511E+00 1.763E-02 22.114 +5 -5.4727785018E+00 1.829E-02 22.076 +6 -5.4727567365E+00 1.703E-02 21.843 +7 -5.4727747508E+00 1.822E-02 21.864 +8 -5.4726402389E+00 6.605E-03 24.797 +9 -5.4726188577E+00 1.749E-03 23.006 +10 -5.4726254103E+00 4.153E-03 22.583 +11 -5.4726195464E+00 2.434E-04 22.752 +12 -5.4726195997E+00 2.168E-04 20.933 +13 -5.4726195897E+00 5.105E-05 20.590 +14 -5.4726195938E+00 1.152E-05 19.955 +15 -5.4726195806E+00 6.002E-06 19.592 +16 -5.4726195941E+00 4.198E-06 19.217 +17 -5.4726195936E+00 2.875E-06 19.590 +18 -5.4726195924E+00 6.882E-07 16.782 Total number of SCF: 18 Exx outer loop error: 1.7166e-04 No.2 Exx outer loop: -1 -5.4726799711E+00 2.888E-04 21.140 -2 -5.4726842040E+00 1.436E-03 21.141 -3 -5.4726838659E+00 7.881E-04 19.401 -4 -5.4726838615E+00 8.453E-04 19.356 -5 -5.4726836374E+00 4.377E-04 19.179 -6 -5.4726835775E+00 1.476E-04 19.626 -7 -5.4726835574E+00 9.876E-05 19.159 -8 -5.4726835582E+00 8.108E-06 18.268 -9 -5.4726835718E+00 4.485E-06 17.736 -10 -5.4726835640E+00 2.128E-06 17.686 -11 -5.4726835593E+00 3.260E-07 17.300 +1 -5.4726799711E+00 2.888E-04 22.563 +2 -5.4726842040E+00 1.436E-03 22.564 +3 -5.4726838659E+00 7.881E-04 20.590 +4 -5.4726838615E+00 8.453E-04 20.557 +5 -5.4726836374E+00 4.377E-04 20.320 +6 -5.4726835775E+00 1.476E-04 20.917 +7 -5.4726835574E+00 9.876E-05 20.339 +8 -5.4726835582E+00 8.108E-06 19.142 +9 -5.4726835718E+00 4.485E-06 18.651 +10 -5.4726835640E+00 2.128E-06 18.536 +11 -5.4726835593E+00 3.260E-07 18.261 Total number of SCF: 11 Exx outer loop error: 1.0967e-05 No.3 Exx outer loop: -1 -5.4726840794E+00 1.023E-04 22.630 -2 -5.4726841129E+00 1.259E-04 22.632 -3 -5.4726841074E+00 1.077E-04 19.568 -4 -5.4726841109E+00 6.469E-06 18.257 -5 -5.4726841066E+00 7.224E-06 17.002 -6 -5.4726841130E+00 7.656E-06 15.814 -7 -5.4726841086E+00 1.189E-06 15.745 -8 -5.4726841133E+00 1.008E-06 16.753 -9 -5.4726841080E+00 1.986E-07 15.881 +1 -5.4726840794E+00 1.023E-04 23.473 +2 -5.4726841129E+00 1.259E-04 23.474 +3 -5.4726841074E+00 1.077E-04 20.178 +4 -5.4726841109E+00 6.469E-06 18.984 +5 -5.4726841066E+00 7.224E-06 17.658 +6 -5.4726841130E+00 7.656E-06 16.390 +7 -5.4726841086E+00 1.189E-06 16.316 +8 -5.4726841133E+00 1.008E-06 17.376 +9 -5.4726841080E+00 1.986E-07 16.547 Total number of SCF: 9 Exx outer loop error: 9.1581e-07 No.4 Exx outer loop: -1 -5.4726841102E+00 3.314E-05 22.496 -2 -5.4726841103E+00 2.162E-05 22.498 -3 -5.4726841223E+00 4.883E-06 18.147 -4 -5.4726841179E+00 2.620E-06 15.998 -5 -5.4726841180E+00 1.985E-06 15.717 -6 -5.4726841176E+00 8.828E-07 15.836 +1 -5.4726841102E+00 3.314E-05 23.626 +2 -5.4726841103E+00 2.162E-05 23.628 +3 -5.4726841223E+00 4.883E-06 18.979 +4 -5.4726841179E+00 2.620E-06 16.805 +5 -5.4726841180E+00 1.985E-06 16.331 +6 -5.4726841176E+00 8.828E-07 16.718 Total number of SCF: 6 Exx outer loop error: 6.0820e-08 ==================================================================== @@ -165,18 +165,18 @@ Entropy*kb*T : -2.5732832979E-10 (Ha) Fermi level : 4.4715638301E-01 (Ha) Average force : 5.8548929482E-01 (Ha/Bohr) Maximum force : 5.8548929482E-01 (Ha/Bohr) -Time for force calculation : 21.716 (sec) +Time for force calculation : 22.850 (sec) Stress (GPa): -268.0688193425 -319.8907120464 -319.8907461748 -319.8907120464 -268.0696698109 -319.8911264463 -319.8907461748 -319.8911264463 -268.0697139031 Pressure : 2.6806940102E+02 (GPa) Maximum stress : 3.1989112645E+02 (GPa) -Time for stress calculation : 71.661 (sec) +Time for stress calculation : 77.004 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1225.837 sec +Total walltime : 1300.225 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CuSi7/high_accuracy/CuSi7.refout b/tests/CuSi7/high_accuracy/CuSi7.refout index 183d0d29..ce7239d8 100644 --- a/tests/CuSi7/high_accuracy/CuSi7.refout +++ b/tests/CuSi7/high_accuracy/CuSi7.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:19:52 * +* Date: 10-Dec-2022 Start time: 21:46:51 * *************************************************************************** Input parameters *************************************************************************** @@ -76,25 +76,25 @@ Estimated total memory usage : 1.12 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6466161547E+01 5.255E-01 125.568 -2 -2.6511673921E+01 1.585E-01 125.569 -3 -2.6465902210E+01 1.141E-01 36.017 -4 -2.6420656159E+01 4.091E-02 35.582 -5 -2.6418068867E+01 3.015E-02 34.968 -6 -2.6416135927E+01 2.330E-02 36.798 -7 -2.6415927477E+01 1.735E-02 35.290 -8 -2.6415551605E+01 2.082E-03 34.855 -9 -2.6415574940E+01 2.656E-03 35.073 -10 -2.6415573366E+01 5.497E-04 35.239 -11 -2.6415577938E+01 1.037E-03 34.259 -12 -2.6415577803E+01 1.416E-04 34.064 -13 -2.6415578051E+01 1.711E-04 33.395 -14 -2.6415578131E+01 2.889E-05 32.899 -15 -2.6415578138E+01 2.552E-05 33.398 -16 -2.6415578141E+01 5.724E-06 33.526 -17 -2.6415578141E+01 3.026E-06 32.341 -18 -2.6415578138E+01 1.500E-06 32.244 -19 -2.6415578142E+01 7.353E-07 32.169 +1 -2.6466161547E+01 5.255E-01 116.999 +2 -2.6511673921E+01 1.585E-01 116.999 +3 -2.6465902210E+01 1.141E-01 34.712 +4 -2.6420656159E+01 4.091E-02 35.274 +5 -2.6418068867E+01 3.015E-02 34.383 +6 -2.6416135927E+01 2.330E-02 34.915 +7 -2.6415927477E+01 1.735E-02 33.568 +8 -2.6415551605E+01 2.082E-03 33.754 +9 -2.6415574940E+01 2.656E-03 32.572 +10 -2.6415573366E+01 5.497E-04 34.844 +11 -2.6415577938E+01 1.037E-03 33.412 +12 -2.6415577803E+01 1.416E-04 33.057 +13 -2.6415578051E+01 1.711E-04 32.735 +14 -2.6415578131E+01 2.889E-05 32.280 +15 -2.6415578138E+01 2.552E-05 32.337 +16 -2.6415578141E+01 5.724E-06 31.726 +17 -2.6415578141E+01 3.026E-06 31.736 +18 -2.6415578138E+01 1.500E-06 31.112 +19 -2.6415578142E+01 7.353E-07 31.113 Total number of SCF: 19 ==================================================================== Energy @@ -108,18 +108,18 @@ Entropy*kb*T : -1.0291640211E-02 (Ha) Fermi level : 1.5124092506E-01 (Ha) Average force : 2.7729596387E-01 (Ha/Bohr) Maximum force : 6.1351365191E-01 (Ha/Bohr) -Time for force calculation : 8.825 (sec) +Time for force calculation : 8.549 (sec) Stress (GPa): -46.0607459799 5.5041130170 36.6902352593 5.5041130170 -18.8883183899 5.5894035107 36.6902352593 5.5894035107 -22.8130562488 Pressure : 2.9254040206E+01 (GPa) Maximum stress : 4.6060745980E+01 (GPa) -Time for stress calculation : 20.334 (sec) +Time for stress calculation : 19.682 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 788.649 sec +Total walltime : 758.718 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CuSi7/standard/CuSi7.refout b/tests/CuSi7/standard/CuSi7.refout index ba4e4442..0bcb0a52 100644 --- a/tests/CuSi7/standard/CuSi7.refout +++ b/tests/CuSi7/standard/CuSi7.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:38 * +* Date: 10-Dec-2022 Start time: 21:13:22 * *************************************************************************** Input parameters *************************************************************************** @@ -76,25 +76,25 @@ Estimated total memory usage : 187.82 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6493487470E+01 5.294E-01 12.009 -2 -2.6526838646E+01 1.640E-01 12.010 -3 -2.6468725403E+01 1.143E-01 3.256 -4 -2.6421620052E+01 4.015E-02 3.259 +1 -2.6493487470E+01 5.294E-01 12.153 +2 -2.6526838646E+01 1.640E-01 12.154 +3 -2.6468725403E+01 1.143E-01 3.332 +4 -2.6421620052E+01 4.015E-02 3.210 5 -2.6419162198E+01 3.025E-02 3.123 -6 -2.6417115286E+01 2.102E-02 3.174 -7 -2.6416946507E+01 1.612E-02 3.028 -8 -2.6416615365E+01 2.850E-03 3.062 -9 -2.6416632959E+01 3.306E-03 3.031 -10 -2.6416619955E+01 5.992E-04 3.023 -11 -2.6416623669E+01 2.496E-04 2.992 -12 -2.6416624476E+01 1.979E-04 2.953 -13 -2.6416624737E+01 6.678E-05 2.981 -14 -2.6416624777E+01 2.906E-05 3.279 -15 -2.6416624784E+01 1.312E-05 2.995 -16 -2.6416624783E+01 4.925E-06 2.890 -17 -2.6416624786E+01 2.653E-06 2.913 -18 -2.6416624778E+01 1.262E-06 2.845 -19 -2.6416624783E+01 6.175E-07 2.835 +6 -2.6417115286E+01 2.102E-02 3.245 +7 -2.6416946507E+01 1.612E-02 3.191 +8 -2.6416615365E+01 2.850E-03 3.369 +9 -2.6416632959E+01 3.306E-03 3.240 +10 -2.6416619955E+01 5.992E-04 3.345 +11 -2.6416623669E+01 2.496E-04 3.234 +12 -2.6416624476E+01 1.979E-04 3.196 +13 -2.6416624737E+01 6.678E-05 3.248 +14 -2.6416624777E+01 2.906E-05 3.485 +15 -2.6416624784E+01 1.312E-05 3.194 +16 -2.6416624783E+01 4.925E-06 3.100 +17 -2.6416624786E+01 2.653E-06 3.072 +18 -2.6416624778E+01 1.262E-06 3.042 +19 -2.6416624783E+01 6.175E-07 2.869 Total number of SCF: 19 ==================================================================== Energy @@ -108,18 +108,18 @@ Entropy*kb*T : -1.0285367375E-02 (Ha) Fermi level : 1.5124030778E-01 (Ha) Average force : 2.7740891244E-01 (Ha/Bohr) Maximum force : 6.1353323212E-01 (Ha/Bohr) -Time for force calculation : 2.444 (sec) +Time for force calculation : 2.438 (sec) Stress (GPa): -45.0413270837 5.5036799126 36.6942121179 5.5036799126 -17.8717013994 5.5897649523 36.6942121179 5.5897649523 -21.8118989825 Pressure : 2.8241642489E+01 (GPa) Maximum stress : 4.5041327084E+01 (GPa) -Time for stress calculation : 5.642 (sec) +Time for stress calculation : 5.605 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 81.082 sec +Total walltime : 83.723 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 cb55b6fc..fd72247d 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:25:29 * +* Date: 10-Dec-2022 Start time: 22:26:24 * *************************************************************************** Input parameters *************************************************************************** @@ -75,15 +75,15 @@ Estimated total memory usage : 442.00 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1414607651E+02 2.0000E+00 6.667E-02 186.630 -2 -1.1415340216E+02 2.0000E+00 4.326E-02 186.632 -3 -1.1415645992E+02 2.0000E+00 7.270E-03 45.114 -4 -1.1415649984E+02 2.0000E+00 3.892E-03 46.164 -5 -1.1415651644E+02 2.0000E+00 4.530E-04 44.318 -6 -1.1415651676E+02 2.0000E+00 8.929E-05 43.780 -7 -1.1415651677E+02 2.0000E+00 5.582E-05 45.213 -8 -1.1415651678E+02 2.0000E+00 1.870E-05 44.870 -9 -1.1415651678E+02 2.0000E+00 7.086E-06 43.562 +1 -1.1414607651E+02 2.0000E+00 6.667E-02 209.610 +2 -1.1415340216E+02 2.0000E+00 4.326E-02 209.613 +3 -1.1415645992E+02 2.0000E+00 7.270E-03 50.948 +4 -1.1415649984E+02 2.0000E+00 3.892E-03 50.505 +5 -1.1415651644E+02 2.0000E+00 4.530E-04 51.138 +6 -1.1415651676E+02 2.0000E+00 8.929E-05 48.092 +7 -1.1415651677E+02 2.0000E+00 5.582E-05 46.999 +8 -1.1415651678E+02 2.0000E+00 1.870E-05 45.515 +9 -1.1415651678E+02 2.0000E+00 7.086E-06 47.844 Total number of SCF: 9 ==================================================================== Energy @@ -99,18 +99,18 @@ vdWDF energy : 9.0227299662E-02 (Ha) Net Magnetization : 2.0000000127E+00 Average force : 1.2370971404E+00 (Ha/Bohr) Maximum force : 1.2370971404E+00 (Ha/Bohr) -Time for force calculation : 20.448 (sec) +Time for force calculation : 22.376 (sec) Stress (GPa): -15266.1423165134 1717.4973858026 -1716.8769107715 1717.4973858026 -15626.6775736037 -1179.5574721174 -1716.8769107715 -1179.5574721174 -15626.6948895617 Pressure : 1.5506504927E+04 (GPa) Maximum stress : 1.5626694890E+04 (GPa) -Time for stress calculation : 47.902 (sec) +Time for stress calculation : 54.317 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 823.615 sec +Total walltime : 903.912 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 b5f32449..f5f179c8 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:15:07 * +* Date: 10-Dec-2022 Start time: 21:19:02 * *************************************************************************** Input parameters *************************************************************************** @@ -75,15 +75,15 @@ Estimated total memory usage : 34.06 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1414931422E+02 2.0000E+00 6.689E-02 11.085 -2 -1.1415345227E+02 2.0000E+00 4.302E-02 11.088 -3 -1.1415648265E+02 2.0000E+00 5.976E-03 2.373 -4 -1.1415650825E+02 2.0000E+00 3.188E-03 2.314 -5 -1.1415651916E+02 2.0000E+00 4.276E-04 2.418 -6 -1.1415651943E+02 2.0000E+00 5.003E-05 2.515 -7 -1.1415651944E+02 2.0000E+00 1.886E-05 2.250 -8 -1.1415651944E+02 2.0000E+00 1.001E-05 2.250 -9 -1.1415651944E+02 2.0000E+00 1.669E-06 2.365 +1 -1.1414931422E+02 2.0000E+00 6.689E-02 10.451 +2 -1.1415345227E+02 2.0000E+00 4.302E-02 10.453 +3 -1.1415648265E+02 2.0000E+00 5.976E-03 2.251 +4 -1.1415650825E+02 2.0000E+00 3.188E-03 2.150 +5 -1.1415651916E+02 2.0000E+00 4.276E-04 2.307 +6 -1.1415651943E+02 2.0000E+00 5.003E-05 2.361 +7 -1.1415651944E+02 2.0000E+00 1.886E-05 2.094 +8 -1.1415651944E+02 2.0000E+00 1.001E-05 2.116 +9 -1.1415651944E+02 2.0000E+00 1.669E-06 2.201 Total number of SCF: 9 ==================================================================== Energy @@ -99,18 +99,18 @@ vdWDF energy : 9.0227478365E-02 (Ha) Net Magnetization : 2.0000004332E+00 Average force : 1.2370839948E+00 (Ha/Bohr) Maximum force : 1.2370839948E+00 (Ha/Bohr) -Time for force calculation : 4.291 (sec) +Time for force calculation : 4.070 (sec) Stress (GPa): -15266.2274409335 1717.1410207230 -1717.2593119547 1717.1410207230 -15626.7542109206 -1179.4542363888 -1717.2593119547 -1179.4542363888 -15626.7059849836 Pressure : 1.5506562546E+04 (GPa) Maximum stress : 1.5626754211E+04 (GPa) -Time for stress calculation : 9.018 (sec) +Time for stress calculation : 8.828 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 235.763 sec +Total walltime : 234.096 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 3ed7b82d..97e07939 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:22:35 * +* Date: 10-Dec-2022 Start time: 22:23:45 * *************************************************************************** Input parameters *************************************************************************** @@ -77,19 +77,19 @@ Estimated total memory usage : 1.01 GB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1336363598E+02 4.4445E-01 6.267E-02 2119.053 -2 -1.1336845155E+02 1.4806E-01 3.794E-02 2119.054 -3 -1.1337095589E+02 -2.3238E-02 8.790E-03 470.231 -4 -1.1337103547E+02 4.9274E-02 3.671E-03 474.634 -5 -1.1337105104E+02 1.0424E-01 1.587E-03 466.907 -6 -1.1337105392E+02 1.0316E-01 3.533E-04 474.930 -7 -1.1337105534E+02 1.0967E-01 2.747E-04 476.491 -8 -1.1337105800E+02 1.2355E-01 2.354E-04 484.846 -9 -1.1337106010E+02 1.3972E-01 9.856E-05 476.141 -10 -1.1337106010E+02 1.3853E-01 4.930E-05 473.861 -11 -1.1337106014E+02 1.4062E-01 2.815E-05 471.925 -12 -1.1337106012E+02 1.3853E-01 4.192E-05 468.500 -13 -1.1337106015E+02 1.4009E-01 5.842E-06 470.583 +1 -1.1336363598E+02 4.4445E-01 6.267E-02 2363.019 +2 -1.1336845155E+02 1.4806E-01 3.794E-02 2363.021 +3 -1.1337095589E+02 -2.3238E-02 8.790E-03 528.813 +4 -1.1337103547E+02 4.9274E-02 3.671E-03 521.179 +5 -1.1337105104E+02 1.0424E-01 1.587E-03 522.779 +6 -1.1337105392E+02 1.0316E-01 3.533E-04 526.421 +7 -1.1337105534E+02 1.0967E-01 2.747E-04 520.922 +8 -1.1337105800E+02 1.2355E-01 2.354E-04 524.663 +9 -1.1337106010E+02 1.3972E-01 9.856E-05 516.746 +10 -1.1337106010E+02 1.3853E-01 4.930E-05 517.312 +11 -1.1337106014E+02 1.4062E-01 2.815E-05 517.213 +12 -1.1337106012E+02 1.3853E-01 4.192E-05 518.528 +13 -1.1337106015E+02 1.4009E-01 5.842E-06 518.451 Total number of SCF: 13 ==================================================================== Energy @@ -105,18 +105,18 @@ vdWDF energy : 9.1532389138E-02 (Ha) Net Magnetization : 1.4009205835E-01 Average force : 4.1652978908E-01 (Ha/Bohr) Maximum force : 4.1652978908E-01 (Ha/Bohr) -Time for force calculation : 23.380 (sec) +Time for force calculation : 25.759 (sec) Stress (GPa): -21250.0197525147 5306.5867271639 -9.6948533695 5306.5867271639 -21340.4189610791 9.2002560532 -9.6948533695 9.2002560532 -22624.9592949624 Pressure : 2.1738466003E+04 (GPa) Maximum stress : 2.2624959295E+04 (GPa) -Time for stress calculation : 67.557 (sec) +Time for stress calculation : 74.251 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 7934.705 sec +Total walltime : 8753.019 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 644af47e..f205a923 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:12:09 * +* Date: 10-Dec-2022 Start time: 21:15:57 * *************************************************************************** Input parameters *************************************************************************** @@ -77,20 +77,20 @@ Estimated total memory usage : 58.31 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1336458257E+02 4.4445E-01 6.163E-02 126.149 -2 -1.1336941312E+02 1.4807E-01 3.704E-02 126.152 -3 -1.1337193007E+02 -1.8213E-02 8.644E-03 24.471 -4 -1.1337201840E+02 5.1605E-02 3.602E-03 24.206 -5 -1.1337203380E+02 1.0383E-01 1.549E-03 23.426 -6 -1.1337203680E+02 1.0186E-01 3.283E-04 23.367 -7 -1.1337203807E+02 1.0780E-01 2.591E-04 25.284 -8 -1.1337204072E+02 1.2163E-01 2.310E-04 23.256 -9 -1.1337204319E+02 1.4076E-01 1.152E-04 23.040 -10 -1.1337204272E+02 1.3328E-01 1.326E-04 22.986 -11 -1.1337204319E+02 1.4166E-01 6.451E-05 22.955 -12 -1.1337204323E+02 1.3976E-01 1.390E-05 23.000 -13 -1.1337204323E+02 1.4032E-01 1.137E-05 23.118 -14 -1.1337204324E+02 1.4013E-01 5.339E-06 22.987 +1 -1.1336458257E+02 4.4445E-01 6.163E-02 109.157 +2 -1.1336941312E+02 1.4807E-01 3.704E-02 109.159 +3 -1.1337193007E+02 -1.8213E-02 8.644E-03 20.968 +4 -1.1337201840E+02 5.1605E-02 3.602E-03 21.446 +5 -1.1337203380E+02 1.0383E-01 1.549E-03 20.750 +6 -1.1337203680E+02 1.0186E-01 3.283E-04 20.515 +7 -1.1337203807E+02 1.0780E-01 2.591E-04 22.120 +8 -1.1337204072E+02 1.2163E-01 2.310E-04 19.926 +9 -1.1337204319E+02 1.4076E-01 1.152E-04 19.362 +10 -1.1337204272E+02 1.3328E-01 1.326E-04 19.246 +11 -1.1337204319E+02 1.4166E-01 6.451E-05 19.135 +12 -1.1337204323E+02 1.3976E-01 1.390E-05 19.070 +13 -1.1337204323E+02 1.4032E-01 1.137E-05 19.793 +14 -1.1337204324E+02 1.4013E-01 5.339E-06 19.587 Total number of SCF: 14 ==================================================================== Energy @@ -106,18 +106,18 @@ vdWDF energy : 9.1615301596E-02 (Ha) Net Magnetization : 1.4013320075E-01 Average force : 4.1719321355E-01 (Ha/Bohr) Maximum force : 4.1719321355E-01 (Ha/Bohr) -Time for force calculation : 5.524 (sec) +Time for force calculation : 5.449 (sec) Stress (GPa): -21246.3766422919 5305.5176642420 -7.1907807178 5305.5176642420 -21332.3878095500 6.1058663206 -7.1907807178 6.1058663206 -22615.1736333869 Pressure : 2.1731312695E+04 (GPa) Maximum stress : 2.2615173633E+04 (GPa) -Time for stress calculation : 14.303 (sec) +Time for stress calculation : 13.941 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 464.100 sec +Total walltime : 402.047 sec ___________________________________________________________________________ *************************************************************************** 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 cd975848..6b254488 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:22:51 * +* Date: 10-Dec-2022 Start time: 22:24:34 * *************************************************************************** Input parameters *************************************************************************** @@ -76,15 +76,15 @@ Estimated total memory usage : 198.62 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1571247125E+02 1.8131E-08 1.759E-01 84.880 -2 -1.1416205431E+02 1.6578E-08 1.117E-01 84.882 -3 -1.1415191648E+02 1.0488E-08 3.786E-02 53.891 -4 -1.1415476099E+02 2.5199E-09 4.331E-03 47.177 -5 -1.1415774160E+02 8.5402E-10 1.087E-03 47.251 -6 -1.1415794894E+02 3.2595E-10 3.487E-04 46.704 -7 -1.1415798175E+02 9.0683E-11 6.306E-05 47.414 -8 -1.1415798900E+02 5.6879E-11 3.468E-05 48.218 -9 -1.1415798861E+02 1.9064E-11 9.103E-06 46.721 +1 -1.1571247125E+02 1.8131E-08 1.759E-01 91.866 +2 -1.1416205431E+02 1.6578E-08 1.117E-01 91.869 +3 -1.1415191648E+02 1.0488E-08 3.786E-02 57.274 +4 -1.1415476099E+02 2.5199E-09 4.331E-03 50.749 +5 -1.1415774160E+02 8.5402E-10 1.087E-03 50.423 +6 -1.1415794894E+02 3.2595E-10 3.487E-04 50.367 +7 -1.1415798175E+02 9.0683E-11 6.306E-05 50.259 +8 -1.1415798900E+02 5.6879E-11 3.468E-05 51.329 +9 -1.1415798861E+02 1.9064E-11 9.103E-06 49.389 Total number of SCF: 9 ==================================================================== Energy @@ -99,18 +99,18 @@ Fermi level : 2.1070194038E+00 (Ha) Net Magnetization : 1.9063861600E-11 Average force : 9.5937276419E-01 (Ha/Bohr) Maximum force : 9.5937276419E-01 (Ha/Bohr) -Time for force calculation : 23.482 (sec) +Time for force calculation : 24.360 (sec) Stress (GPa): -21921.0694806628 1395.4453763975 -50.3300934112 1395.4453763975 -21977.5078178876 -126.4934745889 -50.3300934112 -126.4934745889 -22381.8515218744 Pressure : 2.2093476273E+04 (GPa) Maximum stress : 2.2381851522E+04 (GPa) -Time for stress calculation : 69.033 (sec) +Time for stress calculation : 73.582 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 629.456 sec +Total walltime : 671.764 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 1b09963d..fc52e159 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:12:21 * +* Date: 10-Dec-2022 Start time: 21:16:08 * *************************************************************************** Input parameters *************************************************************************** @@ -76,15 +76,15 @@ Estimated total memory usage : 58.85 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1571014104E+02 1.0069E-09 1.437E-01 23.630 -2 -1.1416045126E+02 8.1036E-10 8.821E-02 23.631 -3 -1.1415242191E+02 4.6196E-10 3.177E-02 13.635 -4 -1.1415472838E+02 1.0224E-10 3.474E-03 11.927 -5 -1.1415740270E+02 2.7686E-11 7.786E-04 11.737 -6 -1.1415768510E+02 1.1401E-11 3.064E-04 11.767 -7 -1.1415771809E+02 2.5704E-12 4.891E-05 12.131 -8 -1.1415772604E+02 1.5934E-12 2.448E-05 11.749 -9 -1.1415772595E+02 5.2225E-13 7.082E-06 12.995 +1 -1.1571014104E+02 1.0069E-09 1.437E-01 22.995 +2 -1.1416045126E+02 8.1036E-10 8.821E-02 22.996 +3 -1.1415242191E+02 4.6196E-10 3.177E-02 13.420 +4 -1.1415472838E+02 1.0224E-10 3.474E-03 11.717 +5 -1.1415740270E+02 2.7686E-11 7.786E-04 11.589 +6 -1.1415768510E+02 1.1401E-11 3.064E-04 11.627 +7 -1.1415771809E+02 2.5704E-12 4.891E-05 11.974 +8 -1.1415772604E+02 1.5934E-12 2.448E-05 11.631 +9 -1.1415772595E+02 5.2225E-13 7.082E-06 12.795 Total number of SCF: 9 ==================================================================== Energy @@ -99,18 +99,18 @@ Fermi level : 1.8089041617E+00 (Ha) Net Magnetization : 5.2224891078E-13 Average force : 9.5846511618E-01 (Ha/Bohr) Maximum force : 9.5846511618E-01 (Ha/Bohr) -Time for force calculation : 9.996 (sec) +Time for force calculation : 9.838 (sec) Stress (GPa): -21919.6353596582 1396.4281028036 -54.0293969979 1396.4281028036 -21976.1742911204 -129.7683053949 -54.0293969979 -129.7683053949 -22384.4209365023 Pressure : 2.2093410196E+04 (GPa) Maximum stress : 2.2384420937E+04 (GPa) -Time for stress calculation : 31.760 (sec) +Time for stress calculation : 31.562 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 189.064 sec +Total walltime : 186.575 sec ___________________________________________________________________________ *************************************************************************** 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 fcbd6243..d73f7d22 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:22:53 * +* Date: 10-Dec-2022 Start time: 22:25:34 * *************************************************************************** Input parameters *************************************************************************** @@ -74,18 +74,18 @@ Estimated total memory usage : 950.41 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1576337571E+02 6.6667E-01 1.720E-01 1347.243 -2 -1.1406826594E+02 6.6021E-01 1.027E-01 1347.245 -3 -1.1405425334E+02 6.6667E-01 3.046E-02 777.722 -4 -1.1406010525E+02 6.6667E-01 5.519E-03 715.903 -5 -1.1406380887E+02 6.6667E-01 1.571E-03 707.786 -6 -1.1406418222E+02 6.6667E-01 6.693E-04 709.198 -7 -1.1406427747E+02 6.6667E-01 1.720E-04 706.555 -8 -1.1406434617E+02 6.6667E-01 1.039E-04 704.948 -9 -1.1406435279E+02 6.6667E-01 4.019E-05 697.381 -10 -1.1406436730E+02 6.6667E-01 3.132E-05 694.284 -11 -1.1406436243E+02 6.6667E-01 1.523E-05 697.918 -12 -1.1406436618E+02 6.6667E-01 9.111E-06 695.545 +1 -1.1576337571E+02 6.6667E-01 1.720E-01 1438.137 +2 -1.1406826594E+02 6.6021E-01 1.027E-01 1438.139 +3 -1.1405425334E+02 6.6667E-01 3.046E-02 821.729 +4 -1.1406010525E+02 6.6667E-01 5.519E-03 752.438 +5 -1.1406380887E+02 6.6667E-01 1.571E-03 748.988 +6 -1.1406418222E+02 6.6667E-01 6.693E-04 749.728 +7 -1.1406427747E+02 6.6667E-01 1.720E-04 748.683 +8 -1.1406434617E+02 6.6667E-01 1.039E-04 747.888 +9 -1.1406435279E+02 6.6667E-01 4.019E-05 743.690 +10 -1.1406436730E+02 6.6667E-01 3.132E-05 743.588 +11 -1.1406436243E+02 6.6667E-01 1.523E-05 744.073 +12 -1.1406436618E+02 6.6667E-01 9.111E-06 745.566 Total number of SCF: 12 ==================================================================== Energy @@ -100,18 +100,18 @@ Fermi level : 1.8538989687E+00 (Ha) Net Magnetization : 6.6666668266E-01 Average force : 6.7009049243E-01 (Ha/Bohr) Maximum force : 6.7009049243E-01 (Ha/Bohr) -Time for force calculation : 12.885 (sec) +Time for force calculation : 14.228 (sec) Stress (GPa): -22510.5133591611 15.8520649420 -15.8521404252 15.8520649420 -22631.6975295037 -35.3220128839 -15.8521404252 -35.3220128839 -22631.6974981015 Pressure : 2.2591302796E+04 (GPa) Maximum stress : 2.2631697530E+04 (GPa) -Time for stress calculation : 44.480 (sec) +Time for stress calculation : 49.993 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9221.481 sec +Total walltime : 9809.142 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 edfa6a52..8a318e71 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:12:18 * +* Date: 10-Dec-2022 Start time: 21:16:06 * *************************************************************************** Input parameters *************************************************************************** @@ -74,18 +74,18 @@ Estimated total memory usage : 100.08 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1577613072E+02 6.6667E-01 1.248E-01 103.200 -2 -1.1406313642E+02 6.6478E-01 6.589E-02 103.202 -3 -1.1405677288E+02 6.6667E-01 2.570E-02 60.786 -4 -1.1405947139E+02 6.6667E-01 4.044E-03 53.283 -5 -1.1406290833E+02 6.6667E-01 1.593E-03 54.109 -6 -1.1406328169E+02 6.6667E-01 6.605E-04 52.673 -7 -1.1406347117E+02 6.6667E-01 2.166E-04 52.589 -8 -1.1406353417E+02 6.6667E-01 8.659E-05 52.829 -9 -1.1406357993E+02 6.6667E-01 6.073E-05 52.677 -10 -1.1406356754E+02 6.6667E-01 2.587E-05 52.562 -11 -1.1406357945E+02 6.6667E-01 2.260E-05 53.119 -12 -1.1406357202E+02 6.6667E-01 9.290E-06 52.795 +1 -1.1577613072E+02 6.6667E-01 1.248E-01 107.217 +2 -1.1406313642E+02 6.6478E-01 6.589E-02 107.219 +3 -1.1405677288E+02 6.6667E-01 2.570E-02 62.105 +4 -1.1405947139E+02 6.6667E-01 4.044E-03 54.875 +5 -1.1406290833E+02 6.6667E-01 1.593E-03 55.451 +6 -1.1406328169E+02 6.6667E-01 6.605E-04 54.313 +7 -1.1406347117E+02 6.6667E-01 2.166E-04 53.384 +8 -1.1406353417E+02 6.6667E-01 8.659E-05 53.410 +9 -1.1406357993E+02 6.6667E-01 6.073E-05 53.541 +10 -1.1406356754E+02 6.6667E-01 2.587E-05 53.490 +11 -1.1406357945E+02 6.6667E-01 2.260E-05 53.960 +12 -1.1406357202E+02 6.6667E-01 9.290E-06 53.342 Total number of SCF: 12 ==================================================================== Energy @@ -100,18 +100,18 @@ Fermi level : 1.8540156671E+00 (Ha) Net Magnetization : 6.6666667907E-01 Average force : 6.7890946212E-01 (Ha/Bohr) Maximum force : 6.7890946212E-01 (Ha/Bohr) -Time for force calculation : 3.157 (sec) +Time for force calculation : 3.202 (sec) Stress (GPa): -22529.3295107601 15.1496136289 -15.1496077164 15.1496136289 -22652.9118965152 -24.4615410603 -15.1496077164 -24.4615410603 -22652.9119006724 Pressure : 2.2611717769E+04 (GPa) Maximum stress : 2.2652911901E+04 (GPa) -Time for stress calculation : 8.804 (sec) +Time for stress calculation : 9.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 709.841 sec +Total walltime : 725.425 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe_spin/high_accuracy/Fe_spin.refout b/tests/Fe_spin/high_accuracy/Fe_spin.refout index 107e9e77..dd8e0594 100644 --- a/tests/Fe_spin/high_accuracy/Fe_spin.refout +++ b/tests/Fe_spin/high_accuracy/Fe_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:19:52 * +* Date: 10-Dec-2022 Start time: 21:46:54 * *************************************************************************** Input parameters *************************************************************************** @@ -76,22 +76,22 @@ Estimated total memory usage : 3.06 GB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1712768213E+02 4.2127E+00 8.918E-02 3285.580 -2 -1.1713374340E+02 4.0544E+00 6.105E-02 3285.581 -3 -1.1713776085E+02 4.0681E+00 2.604E-02 754.706 -4 -1.1713969389E+02 4.1041E+00 5.725E-03 756.578 -5 -1.1713968360E+02 4.0842E+00 5.003E-03 756.352 -6 -1.1713965355E+02 4.0817E+00 2.906E-03 762.474 -7 -1.1713971828E+02 4.0679E+00 8.385E-04 756.533 -8 -1.1713971950E+02 4.0644E+00 3.322E-04 753.619 -9 -1.1713972121E+02 4.0635E+00 8.402E-05 754.044 -10 -1.1713972122E+02 4.0635E+00 4.871E-05 753.821 -11 -1.1713972123E+02 4.0635E+00 1.033E-05 754.153 -12 -1.1713972124E+02 4.0635E+00 6.243E-06 750.906 -13 -1.1713972124E+02 4.0635E+00 3.432E-06 750.581 -14 -1.1713972124E+02 4.0635E+00 3.093E-06 752.601 -15 -1.1713972124E+02 4.0635E+00 1.575E-06 752.063 -16 -1.1713972124E+02 4.0635E+00 8.289E-07 752.181 +1 -1.1712768213E+02 4.2127E+00 8.918E-02 3455.330 +2 -1.1713374340E+02 4.0544E+00 6.105E-02 3455.332 +3 -1.1713776085E+02 4.0681E+00 2.604E-02 818.177 +4 -1.1713969389E+02 4.1041E+00 5.725E-03 814.187 +5 -1.1713968360E+02 4.0842E+00 5.003E-03 807.804 +6 -1.1713965355E+02 4.0817E+00 2.906E-03 828.538 +7 -1.1713971828E+02 4.0679E+00 8.385E-04 811.028 +8 -1.1713971950E+02 4.0644E+00 3.322E-04 811.318 +9 -1.1713972121E+02 4.0635E+00 8.402E-05 819.731 +10 -1.1713972122E+02 4.0635E+00 4.871E-05 811.106 +11 -1.1713972123E+02 4.0635E+00 1.033E-05 809.028 +12 -1.1713972124E+02 4.0635E+00 6.243E-06 812.368 +13 -1.1713972124E+02 4.0635E+00 3.432E-06 810.363 +14 -1.1713972124E+02 4.0635E+00 3.093E-06 808.932 +15 -1.1713972124E+02 4.0635E+00 1.575E-06 808.728 +16 -1.1713972124E+02 4.0635E+00 8.289E-07 809.039 Total number of SCF: 16 ==================================================================== Energy @@ -106,18 +106,18 @@ Fermi level : 2.3836861052E-01 (Ha) Net Magnetization : 4.0634778445E+00 Average force : 4.9282096652E-08 (Ha/Bohr) Maximum force : 4.9282096652E-08 (Ha/Bohr) -Time for force calculation : 23.315 (sec) +Time for force calculation : 25.001 (sec) Stress (GPa): 15.5720850531 0.0000156981 -0.0001103382 0.0000156981 15.5721036673 0.0000260822 -0.0001103382 0.0000260822 15.5720776711 Pressure : -1.5572088797E+01 (GPa) Maximum stress : 1.5572103667E+01 (GPa) -Time for stress calculation : 64.023 (sec) +Time for stress calculation : 68.028 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14696.866 sec +Total walltime : 15744.946 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe_spin/standard/Fe_spin.refout b/tests/Fe_spin/standard/Fe_spin.refout index 12fc7a77..825a45ee 100644 --- a/tests/Fe_spin/standard/Fe_spin.refout +++ b/tests/Fe_spin/standard/Fe_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:43 * +* Date: 10-Dec-2022 Start time: 21:13:27 * *************************************************************************** Input parameters *************************************************************************** @@ -76,21 +76,21 @@ Estimated total memory usage : 391.34 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1712915491E+02 4.2159E+00 8.919E-02 274.873 -2 -1.1713378559E+02 4.0548E+00 6.105E-02 274.876 -3 -1.1713778458E+02 4.0678E+00 2.598E-02 64.553 -4 -1.1713973096E+02 4.1042E+00 6.034E-03 64.171 -5 -1.1713979047E+02 4.0864E+00 7.414E-03 64.081 -6 -1.1713967725E+02 4.0816E+00 2.837E-03 63.680 -7 -1.1713974552E+02 4.0682E+00 8.309E-04 63.670 -8 -1.1713974647E+02 4.0640E+00 3.392E-04 63.700 -9 -1.1713974821E+02 4.0638E+00 1.064E-04 63.714 -10 -1.1713974821E+02 4.0634E+00 4.964E-05 63.525 -11 -1.1713974823E+02 4.0634E+00 9.949E-06 63.734 -12 -1.1713974823E+02 4.0634E+00 7.073E-06 63.698 -13 -1.1713974823E+02 4.0635E+00 2.493E-06 63.881 -14 -1.1713974823E+02 4.0635E+00 1.669E-06 63.729 -15 -1.1713974823E+02 4.0635E+00 9.531E-07 63.747 +1 -1.1712915491E+02 4.2159E+00 8.919E-02 279.839 +2 -1.1713378559E+02 4.0548E+00 6.105E-02 279.842 +3 -1.1713778458E+02 4.0678E+00 2.598E-02 65.793 +4 -1.1713973096E+02 4.1042E+00 6.034E-03 65.789 +5 -1.1713979047E+02 4.0864E+00 7.414E-03 65.826 +6 -1.1713967725E+02 4.0816E+00 2.837E-03 65.415 +7 -1.1713974552E+02 4.0682E+00 8.309E-04 65.540 +8 -1.1713974647E+02 4.0640E+00 3.392E-04 65.316 +9 -1.1713974821E+02 4.0638E+00 1.064E-04 65.480 +10 -1.1713974821E+02 4.0634E+00 4.964E-05 65.369 +11 -1.1713974823E+02 4.0634E+00 9.949E-06 65.728 +12 -1.1713974823E+02 4.0634E+00 7.073E-06 65.729 +13 -1.1713974823E+02 4.0635E+00 2.493E-06 66.149 +14 -1.1713974823E+02 4.0635E+00 1.669E-06 66.057 +15 -1.1713974823E+02 4.0635E+00 9.531E-07 66.004 Total number of SCF: 15 ==================================================================== Energy @@ -105,18 +105,18 @@ Fermi level : 2.3836996006E-01 (Ha) Net Magnetization : 4.0634570024E+00 Average force : 8.4897499699E-09 (Ha/Bohr) Maximum force : 8.4897499699E-09 (Ha/Bohr) -Time for force calculation : 3.332 (sec) +Time for force calculation : 3.448 (sec) Stress (GPa): 15.5724469848 -0.0000014019 -0.0000042187 -0.0000014019 15.5724435763 0.0000031404 -0.0000042187 0.0000031404 15.5724458614 Pressure : -1.5572445474E+01 (GPa) Maximum stress : 1.5572446985E+01 (GPa) -Time for stress calculation : 8.344 (sec) +Time for stress calculation : 9.107 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1183.915 sec +Total walltime : 1216.332 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout index b0ba5552..e2354d2d 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:28 * +* Date: 10-Dec-2022 Start time: 21:47:01 * *************************************************************************** Input parameters *************************************************************************** @@ -75,21 +75,21 @@ Estimated total memory usage : 2.37 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8410233298E+00 3.425E-01 195.912 -2 -5.8700367132E+00 1.946E-01 195.914 -3 -5.8734910892E+00 9.159E-02 100.193 -4 -5.8741983276E+00 4.479E-02 97.546 -5 -5.8742608127E+00 3.363E-02 92.366 -6 -5.8742734693E+00 1.847E-02 74.864 -7 -5.8742764452E+00 5.122E-03 71.264 -8 -5.8742774712E+00 1.824E-03 73.731 -9 -5.8742775414E+00 6.306E-04 68.989 -10 -5.8742775674E+00 2.782E-04 65.104 -11 -5.8742775633E+00 8.520E-05 63.039 -12 -5.8742775653E+00 1.425E-05 42.495 -13 -5.8742775656E+00 5.853E-06 43.578 -14 -5.8742775705E+00 3.517E-06 35.109 -15 -5.8742775678E+00 9.231E-07 30.140 +1 -5.8410233298E+00 3.425E-01 196.212 +2 -5.8700367132E+00 1.946E-01 196.214 +3 -5.8734910892E+00 9.159E-02 100.656 +4 -5.8741983276E+00 4.479E-02 98.002 +5 -5.8742608127E+00 3.363E-02 91.848 +6 -5.8742734693E+00 1.847E-02 76.665 +7 -5.8742764452E+00 5.122E-03 72.175 +8 -5.8742774712E+00 1.824E-03 73.522 +9 -5.8742775414E+00 6.306E-04 71.228 +10 -5.8742775674E+00 2.782E-04 66.720 +11 -5.8742775633E+00 8.520E-05 64.752 +12 -5.8742775653E+00 1.425E-05 43.808 +13 -5.8742775656E+00 5.853E-06 43.877 +14 -5.8742775705E+00 3.517E-06 35.657 +15 -5.8742775678E+00 9.231E-07 30.459 Total number of SCF: 15 ==================================================================== Energy @@ -103,18 +103,18 @@ Entropy*kb*T : -1.8523496682E-07 (Ha) Fermi level : -1.9056303085E-01 (Ha) Average force : 2.4095149507E-02 (Ha/Bohr) Maximum force : 2.9039037713E-02 (Ha/Bohr) -Time for force calculation : 7.285 (sec) +Time for force calculation : 8.091 (sec) Stress (GPa): -174.1357656853 -0.0000038823 0.0000084651 -0.0000038823 -161.3908167389 0.0003853085 0.0000084651 0.0003853085 143.1893550209 Pressure : 6.4112409134E+01 (GPa) Maximum stress : 1.7413576569E+02 (GPa) -Time for stress calculation : 16.294 (sec) +Time for stress calculation : 17.316 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1223.927 sec +Total walltime : 1238.333 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout index 52824585..d27c6333 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:29 * +* Date: 10-Dec-2022 Start time: 21:47:02 * *************************************************************************** Input parameters *************************************************************************** @@ -75,20 +75,20 @@ Estimated total memory usage : 2.37 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8245041163E+00 4.965E-01 198.163 -2 -5.8732337429E+00 8.899E-02 198.165 -3 -5.8740887065E+00 6.938E-02 100.031 -4 -5.8742398834E+00 4.101E-02 96.361 -5 -5.8742676573E+00 1.954E-02 79.823 -6 -5.8742749264E+00 4.262E-03 86.884 -7 -5.8742763570E+00 2.313E-03 84.958 -8 -5.8742765587E+00 6.155E-04 71.056 -9 -5.8742765662E+00 1.574E-04 68.816 -10 -5.8742765688E+00 1.291E-04 62.152 -11 -5.8742765684E+00 1.775E-05 50.911 -12 -5.8742765734E+00 8.030E-06 45.809 -13 -5.8742765817E+00 1.115E-06 40.241 -14 -5.8742765867E+00 5.191E-07 38.073 +1 -5.8245041163E+00 4.965E-01 204.817 +2 -5.8732337429E+00 8.899E-02 204.820 +3 -5.8740887065E+00 6.938E-02 102.055 +4 -5.8742398834E+00 4.101E-02 98.782 +5 -5.8742676573E+00 1.954E-02 81.445 +6 -5.8742749264E+00 4.262E-03 89.426 +7 -5.8742763570E+00 2.313E-03 86.262 +8 -5.8742765587E+00 6.155E-04 73.233 +9 -5.8742765662E+00 1.574E-04 71.911 +10 -5.8742765688E+00 1.291E-04 64.517 +11 -5.8742765684E+00 1.775E-05 53.017 +12 -5.8742765734E+00 8.030E-06 47.491 +13 -5.8742765817E+00 1.115E-06 42.788 +14 -5.8742765867E+00 5.191E-07 39.514 Total number of SCF: 14 ==================================================================== Energy @@ -102,18 +102,18 @@ Entropy*kb*T : -1.6932813637E-07 (Ha) Fermi level : -1.8892890839E-01 (Ha) Average force : 2.4095008693E-02 (Ha/Bohr) Maximum force : 2.9038027472E-02 (Ha/Bohr) -Time for force calculation : 7.606 (sec) +Time for force calculation : 8.144 (sec) Stress (GPa): -161.4541443554 0.0004385040 0.0000133816 0.0004385040 143.1892414195 -0.0003457069 0.0000133816 -0.0003457069 -174.2003053776 Pressure : 6.4155069438E+01 (GPa) Maximum stress : 1.7420030538E+02 (GPa) -Time for stress calculation : 17.198 (sec) +Time for stress calculation : 18.505 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1190.874 sec +Total walltime : 1229.852 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout index 3b314607..fa18581f 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:29 * +* Date: 10-Dec-2022 Start time: 21:47:02 * *************************************************************************** Input parameters *************************************************************************** @@ -75,22 +75,22 @@ Estimated total memory usage : 2.37 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8447429569E+00 3.514E-01 207.732 -2 -5.8707816151E+00 1.829E-01 207.734 -3 -5.8741196771E+00 8.034E-02 105.635 -4 -5.8742195800E+00 5.279E-02 91.187 -5 -5.8742459534E+00 3.866E-02 80.459 -6 -5.8742758286E+00 7.984E-03 83.385 -7 -5.8742770570E+00 5.906E-03 95.153 -8 -5.8742771936E+00 1.325E-03 69.108 -9 -5.8742775404E+00 9.658E-04 73.925 -10 -5.8742775545E+00 2.254E-04 72.364 -11 -5.8742775619E+00 1.151E-04 65.773 -12 -5.8742775610E+00 9.323E-05 50.250 -13 -5.8742775582E+00 1.313E-05 38.671 -14 -5.8742775676E+00 5.397E-06 43.145 -15 -5.8742775629E+00 2.347E-06 38.979 -16 -5.8742775657E+00 4.604E-07 32.205 +1 -5.8447429569E+00 3.514E-01 221.515 +2 -5.8707816151E+00 1.829E-01 221.517 +3 -5.8741196771E+00 8.034E-02 109.568 +4 -5.8742195800E+00 5.279E-02 95.946 +5 -5.8742459534E+00 3.866E-02 85.011 +6 -5.8742758286E+00 7.984E-03 89.273 +7 -5.8742770570E+00 5.906E-03 100.701 +8 -5.8742771936E+00 1.325E-03 74.179 +9 -5.8742775404E+00 9.658E-04 80.226 +10 -5.8742775545E+00 2.254E-04 77.942 +11 -5.8742775619E+00 1.151E-04 71.421 +12 -5.8742775610E+00 9.323E-05 55.394 +13 -5.8742775582E+00 1.313E-05 42.709 +14 -5.8742775676E+00 5.397E-06 46.944 +15 -5.8742775629E+00 2.347E-06 44.815 +16 -5.8742775657E+00 4.604E-07 38.396 Total number of SCF: 16 ==================================================================== Energy @@ -104,18 +104,18 @@ Entropy*kb*T : -1.8485447022E-07 (Ha) Fermi level : -1.9054334436E-01 (Ha) Average force : 2.4094847675E-02 (Ha/Bohr) Maximum force : 2.9038120566E-02 (Ha/Bohr) -Time for force calculation : 7.169 (sec) +Time for force calculation : 7.866 (sec) Stress (GPa): 143.1893149255 -0.0003570860 0.0003735323 -0.0003570860 -174.1352049112 0.0000072936 0.0003735323 0.0000072936 -161.3897312553 Pressure : 6.4111873747E+01 (GPa) Maximum stress : 1.7413520491E+02 (GPa) -Time for stress calculation : 15.892 (sec) +Time for stress calculation : 17.465 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1314.513 sec +Total walltime : 1412.002 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout index fe0d0d93..0d4bb394 100644 --- a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:49 * +* Date: 10-Dec-2022 Start time: 21:13:33 * *************************************************************************** Input parameters *************************************************************************** @@ -75,19 +75,19 @@ Estimated total memory usage : 288.05 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8517513058E+00 4.348E-01 12.546 -2 -5.8737550913E+00 7.135E-02 12.547 -3 -5.8740897080E+00 3.868E-02 5.972 -4 -5.8741437601E+00 1.591E-02 5.362 -5 -5.8741498939E+00 4.482E-03 4.839 -6 -5.8741516415E+00 7.369E-04 4.891 -7 -5.8741518634E+00 1.526E-03 4.435 -8 -5.8741519616E+00 1.186E-04 4.138 -9 -5.8741519611E+00 1.544E-04 4.057 -10 -5.8741519582E+00 7.787E-06 2.888 -11 -5.8741519544E+00 8.093E-06 2.869 -12 -5.8741519685E+00 1.330E-06 2.634 -13 -5.8741519663E+00 4.104E-07 2.379 +1 -5.8517513058E+00 4.348E-01 12.164 +2 -5.8737550913E+00 7.135E-02 12.165 +3 -5.8740897080E+00 3.868E-02 6.440 +4 -5.8741437601E+00 1.591E-02 5.750 +5 -5.8741498939E+00 4.482E-03 5.271 +6 -5.8741516415E+00 7.369E-04 5.280 +7 -5.8741518634E+00 1.526E-03 4.785 +8 -5.8741519616E+00 1.186E-04 4.475 +9 -5.8741519611E+00 1.544E-04 4.438 +10 -5.8741519582E+00 7.787E-06 3.038 +11 -5.8741519544E+00 8.093E-06 2.915 +12 -5.8741519685E+00 1.330E-06 2.633 +13 -5.8741519663E+00 4.104E-07 2.377 Total number of SCF: 13 ==================================================================== Energy @@ -101,18 +101,18 @@ Entropy*kb*T : -1.7091044399E-07 (Ha) Fermi level : -1.8889891843E-01 (Ha) Average force : 2.3902065776E-02 (Ha/Bohr) Maximum force : 2.8966968728E-02 (Ha/Bohr) -Time for force calculation : 0.843 (sec) +Time for force calculation : 0.849 (sec) Stress (GPa): -174.6299766297 0.0000020912 -0.0005222673 0.0000020912 -161.6297908098 -0.0000212845 -0.0005222673 -0.0000212845 77.9878131916 Pressure : 8.6090651416E+01 (GPa) Maximum stress : 1.7462997663E+02 (GPa) -Time for stress calculation : 2.215 (sec) +Time for stress calculation : 2.207 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 71.145 sec +Total walltime : 73.563 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout index 29490835..567ee865 100644 --- a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:52 * +* Date: 10-Dec-2022 Start time: 21:13:34 * *************************************************************************** Input parameters *************************************************************************** @@ -75,20 +75,20 @@ Estimated total memory usage : 288.05 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8543626259E+00 4.031E-01 12.089 -2 -5.8732104028E+00 1.054E-01 12.089 -3 -5.8740567601E+00 4.351E-02 5.603 -4 -5.8741230308E+00 2.877E-02 5.082 -5 -5.8741359419E+00 1.302E-02 5.018 -6 -5.8741514855E+00 2.870E-03 5.289 -7 -5.8741518445E+00 1.849E-03 4.487 -8 -5.8741519521E+00 6.002E-04 4.492 -9 -5.8741519538E+00 1.270E-04 4.102 -10 -5.8741519562E+00 5.408E-05 3.842 -11 -5.8741519543E+00 5.135E-06 2.989 -12 -5.8741519544E+00 3.499E-06 2.880 -13 -5.8741519587E+00 1.062E-06 2.144 -14 -5.8741519601E+00 5.289E-07 1.994 +1 -5.8543626259E+00 4.031E-01 12.351 +2 -5.8732104028E+00 1.054E-01 12.352 +3 -5.8740567601E+00 4.351E-02 6.114 +4 -5.8741230308E+00 2.877E-02 5.511 +5 -5.8741359419E+00 1.302E-02 5.479 +6 -5.8741514855E+00 2.870E-03 5.723 +7 -5.8741518445E+00 1.849E-03 4.895 +8 -5.8741519521E+00 6.002E-04 4.874 +9 -5.8741519538E+00 1.270E-04 4.471 +10 -5.8741519562E+00 5.408E-05 3.824 +11 -5.8741519543E+00 5.135E-06 3.004 +12 -5.8741519544E+00 3.499E-06 2.845 +13 -5.8741519587E+00 1.062E-06 2.134 +14 -5.8741519601E+00 5.289E-07 1.987 Total number of SCF: 14 ==================================================================== Energy @@ -102,18 +102,18 @@ Entropy*kb*T : -1.7090567793E-07 (Ha) Fermi level : -1.8888363008E-01 (Ha) Average force : 2.3902260038E-02 (Ha/Bohr) Maximum force : 2.8967160246E-02 (Ha/Bohr) -Time for force calculation : 0.876 (sec) +Time for force calculation : 0.885 (sec) Stress (GPa): -161.6304338296 0.0000517924 0.0000142762 0.0000517924 77.9873759464 -0.0014695584 0.0000142762 -0.0014695584 -174.6304957042 Pressure : 8.6091184529E+01 (GPa) Maximum stress : 1.7463049570E+02 (GPa) -Time for stress calculation : 2.215 (sec) +Time for stress calculation : 2.194 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 74.922 sec +Total walltime : 77.806 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout index c6ccfa00..3a8f0d11 100644 --- a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:52 * +* Date: 10-Dec-2022 Start time: 21:13:34 * *************************************************************************** Input parameters *************************************************************************** @@ -75,18 +75,18 @@ Estimated total memory usage : 288.05 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8505466960E+00 4.369E-01 12.230 -2 -5.8737339714E+00 6.955E-02 12.230 -3 -5.8740862268E+00 3.769E-02 5.999 -4 -5.8741362444E+00 2.128E-02 5.505 -5 -5.8741472667E+00 5.979E-03 4.874 -6 -5.8741513658E+00 2.415E-03 4.745 -7 -5.8741518703E+00 1.510E-03 4.371 -8 -5.8741519588E+00 2.480E-04 4.177 -9 -5.8741519658E+00 7.057E-05 4.152 -10 -5.8741519552E+00 1.717E-05 3.641 -11 -5.8741519572E+00 7.292E-06 2.670 -12 -5.8741519607E+00 8.210E-07 2.719 +1 -5.8505466960E+00 4.369E-01 11.796 +2 -5.8737339714E+00 6.955E-02 11.797 +3 -5.8740862268E+00 3.769E-02 5.798 +4 -5.8741362444E+00 2.128E-02 5.287 +5 -5.8741472667E+00 5.979E-03 4.692 +6 -5.8741513658E+00 2.415E-03 4.577 +7 -5.8741518703E+00 1.510E-03 4.211 +8 -5.8741519588E+00 2.480E-04 3.976 +9 -5.8741519658E+00 7.057E-05 4.027 +10 -5.8741519552E+00 1.717E-05 3.496 +11 -5.8741519572E+00 7.292E-06 2.584 +12 -5.8741519607E+00 8.210E-07 2.624 Total number of SCF: 12 ==================================================================== Energy @@ -100,18 +100,18 @@ Entropy*kb*T : -1.7091298715E-07 (Ha) Fermi level : -1.8889929669E-01 (Ha) Average force : 2.3902659551E-02 (Ha/Bohr) Maximum force : 2.8967170509E-02 (Ha/Bohr) -Time for force calculation : 0.844 (sec) +Time for force calculation : 0.778 (sec) Stress (GPa): 77.9869471731 -0.0014372708 0.0000339717 -0.0014372708 -174.6318981041 0.0000017381 0.0000339717 0.0000017381 -161.6319192180 Pressure : 8.6092290050E+01 (GPa) Maximum stress : 1.7463189810E+02 (GPa) -Time for stress calculation : 2.136 (sec) +Time for stress calculation : 2.007 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 70.214 sec +Total walltime : 67.216 sec ___________________________________________________________________________ *************************************************************************** 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 a63a2df7..6897e887 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:46 * +* Date: 10-Dec-2022 Start time: 21:57:35 * *************************************************************************** Input parameters *************************************************************************** @@ -76,14 +76,14 @@ Estimated total memory usage : 17.05 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8964736071E+00 3.436E-01 0.978 -2 -5.9126445166E+00 5.200E-02 0.978 -3 -5.9129298982E+00 3.152E-02 0.144 -4 -5.9129802221E+00 1.588E-02 0.124 -5 -5.9129791386E+00 1.286E-02 0.142 -6 -5.9129911615E+00 2.407E-03 0.127 -7 -5.9129922130E+00 1.693E-03 0.100 -8 -5.9129924572E+00 6.985E-05 0.079 +1 -5.8964736071E+00 3.436E-01 1.042 +2 -5.9126445166E+00 5.200E-02 1.045 +3 -5.9129298982E+00 3.152E-02 0.147 +4 -5.9129802221E+00 1.588E-02 0.126 +5 -5.9129791386E+00 1.286E-02 0.147 +6 -5.9129911615E+00 2.407E-03 0.135 +7 -5.9129922130E+00 1.693E-03 0.105 +8 -5.9129924572E+00 6.985E-05 0.083 Total number of SCF: 8 ==================================================================== Energy @@ -97,11 +97,11 @@ Entropy*kb*T : -1.8572985390E-06 (Ha) Fermi level : -1.6490143792E-01 (Ha) Average force : 2.6647305175E-02 (Ha/Bohr) Maximum force : 3.1512504986E-02 (Ha/Bohr) -Time for force calculation : 0.263 (sec) +Time for force calculation : 0.280 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.986 sec +Total walltime : 3.939 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout index 435a0613..69cf5359 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:25 * +* Date: 10-Dec-2022 Start time: 21:14:08 * *************************************************************************** Input parameters *************************************************************************** @@ -76,14 +76,14 @@ Estimated total memory usage : 17.05 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8964736071E+00 3.436E-01 1.174 -2 -5.9126445166E+00 5.200E-02 1.174 -3 -5.9129298982E+00 3.152E-02 0.171 -4 -5.9129802221E+00 1.588E-02 0.147 -5 -5.9129791386E+00 1.286E-02 0.167 -6 -5.9129911615E+00 2.407E-03 0.150 -7 -5.9129922130E+00 1.693E-03 0.120 -8 -5.9129924572E+00 6.985E-05 0.100 +1 -5.8964736071E+00 3.436E-01 1.040 +2 -5.9126445166E+00 5.200E-02 1.041 +3 -5.9129298982E+00 3.152E-02 0.156 +4 -5.9129802221E+00 1.588E-02 0.132 +5 -5.9129791386E+00 1.286E-02 0.151 +6 -5.9129911615E+00 2.407E-03 0.136 +7 -5.9129922130E+00 1.693E-03 0.108 +8 -5.9129924572E+00 6.985E-05 0.086 Total number of SCF: 8 ==================================================================== Energy @@ -97,11 +97,11 @@ Entropy*kb*T : -1.8572985390E-06 (Ha) Fermi level : -1.6490143792E-01 (Ha) Average force : 2.6647305175E-02 (Ha/Bohr) Maximum force : 3.1512504986E-02 (Ha/Bohr) -Time for force calculation : 0.296 (sec) +Time for force calculation : 0.285 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.385 sec +Total walltime : 4.012 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout index f582388f..13af1b0c 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:33 * +* Date: 10-Dec-2022 Start time: 21:47:07 * *************************************************************************** Input parameters *************************************************************************** @@ -76,26 +76,26 @@ Estimated total memory usage : 3.61 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8856848544E+00 1.203E-01 291.028 -2 -5.8972728618E+00 8.120E-02 291.031 -3 -5.8954219017E+00 4.876E-02 115.427 -4 -5.8952074402E+00 2.312E-02 122.675 -5 -5.8949464383E+00 5.336E-03 122.951 -6 -5.8949903475E+00 3.499E-03 115.991 -7 -5.8950045368E+00 1.468E-03 116.411 -8 -5.8950132083E+00 7.900E-04 114.806 -9 -5.8950215526E+00 5.114E-04 111.911 -10 -5.8950339904E+00 1.918E-04 108.105 -11 -5.8950375598E+00 9.610E-05 98.296 -12 -5.8950389427E+00 4.167E-05 95.552 -13 -5.8950395034E+00 1.956E-05 91.785 -14 -5.8950396316E+00 1.078E-05 87.550 -15 -5.8950396711E+00 8.053E-06 86.173 -16 -5.8950396924E+00 5.090E-06 87.790 -17 -5.8950396988E+00 3.390E-06 84.727 -18 -5.8950397008E+00 1.681E-06 85.859 -19 -5.8950396918E+00 1.415E-06 67.973 -20 -5.8950397025E+00 8.682E-07 77.193 +1 -5.8856848544E+00 1.203E-01 297.344 +2 -5.8972728618E+00 8.120E-02 297.347 +3 -5.8954219017E+00 4.876E-02 117.789 +4 -5.8952074402E+00 2.312E-02 125.609 +5 -5.8949464383E+00 5.336E-03 124.949 +6 -5.8949903475E+00 3.499E-03 119.882 +7 -5.8950045368E+00 1.468E-03 119.815 +8 -5.8950132083E+00 7.900E-04 119.383 +9 -5.8950215526E+00 5.114E-04 117.235 +10 -5.8950339904E+00 1.918E-04 118.624 +11 -5.8950375598E+00 9.610E-05 111.138 +12 -5.8950389427E+00 4.167E-05 108.167 +13 -5.8950395034E+00 1.956E-05 102.462 +14 -5.8950396316E+00 1.078E-05 99.471 +15 -5.8950396711E+00 8.053E-06 96.397 +16 -5.8950396924E+00 5.090E-06 97.003 +17 -5.8950396988E+00 3.390E-06 93.681 +18 -5.8950397008E+00 1.681E-06 95.097 +19 -5.8950396918E+00 1.415E-06 75.471 +20 -5.8950397025E+00 8.682E-07 85.556 Total number of SCF: 20 ==================================================================== Energy @@ -109,18 +109,18 @@ Entropy*kb*T : -1.5079284959E-09 (Ha) Fermi level : -2.2931092474E-01 (Ha) Average force : 1.9798011685E-02 (Ha/Bohr) Maximum force : 2.3629972575E-02 (Ha/Bohr) -Time for force calculation : 10.120 (sec) +Time for force calculation : 10.967 (sec) Stress (GPa): 222.3559729055 0.0004122676 0.0001474803 0.0004122676 30.7832784000 0.0002407553 0.0001474803 0.0002407553 -588.2767990904 Pressure : 1.1171251593E+02 (GPa) Maximum stress : 5.8827679909E+02 (GPa) -Time for stress calculation : 21.604 (sec) +Time for stress calculation : 23.590 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2294.229 sec +Total walltime : 2452.249 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout index aeb780cf..4fd65e06 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:33 * +* Date: 10-Dec-2022 Start time: 21:47:06 * *************************************************************************** Input parameters *************************************************************************** @@ -76,28 +76,28 @@ Estimated total memory usage : 3.61 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8742155890E+00 1.184E-01 256.700 -2 -5.8965546543E+00 8.237E-02 256.702 -3 -5.8957714540E+00 5.438E-02 101.488 -4 -5.8952527182E+00 2.896E-02 106.393 -5 -5.8949406285E+00 5.765E-03 106.057 -6 -5.8950045554E+00 3.693E-03 109.523 -7 -5.8950130390E+00 1.969E-03 103.630 -8 -5.8950166819E+00 1.100E-03 104.500 -9 -5.8950164362E+00 7.410E-04 106.325 -10 -5.8950312764E+00 5.647E-04 106.674 -11 -5.8950352206E+00 1.603E-04 95.408 -12 -5.8950381486E+00 7.422E-05 99.450 -13 -5.8950390863E+00 7.744E-05 92.659 -14 -5.8950395190E+00 2.246E-05 89.790 -15 -5.8950396196E+00 1.489E-05 86.658 -16 -5.8950396749E+00 9.637E-06 86.958 -17 -5.8950396883E+00 4.566E-06 81.990 -18 -5.8950396932E+00 3.645E-06 85.263 -19 -5.8950396955E+00 1.998E-06 82.776 -20 -5.8950396965E+00 1.348E-06 77.709 -21 -5.8950396994E+00 1.033E-06 76.196 -22 -5.8950397018E+00 8.632E-07 72.086 +1 -5.8742155890E+00 1.184E-01 274.764 +2 -5.8965546543E+00 8.237E-02 274.766 +3 -5.8957714540E+00 5.438E-02 111.645 +4 -5.8952527182E+00 2.896E-02 116.704 +5 -5.8949406285E+00 5.765E-03 116.110 +6 -5.8950045554E+00 3.693E-03 117.720 +7 -5.8950130390E+00 1.969E-03 113.552 +8 -5.8950166819E+00 1.100E-03 113.324 +9 -5.8950164362E+00 7.410E-04 113.513 +10 -5.8950312764E+00 5.647E-04 115.307 +11 -5.8950352206E+00 1.603E-04 104.792 +12 -5.8950381486E+00 7.422E-05 108.881 +13 -5.8950390863E+00 7.744E-05 101.467 +14 -5.8950395190E+00 2.246E-05 96.784 +15 -5.8950396196E+00 1.489E-05 95.131 +16 -5.8950396749E+00 9.637E-06 93.201 +17 -5.8950396883E+00 4.566E-06 90.101 +18 -5.8950396932E+00 3.645E-06 91.303 +19 -5.8950396955E+00 1.998E-06 88.277 +20 -5.8950396965E+00 1.348E-06 85.096 +21 -5.8950396994E+00 1.033E-06 84.310 +22 -5.8950397018E+00 8.632E-07 79.761 Total number of SCF: 22 ==================================================================== Energy @@ -111,18 +111,18 @@ Entropy*kb*T : -1.5079382955E-09 (Ha) Fermi level : -2.2931375215E-01 (Ha) Average force : 1.9797460642E-02 (Ha/Bohr) Maximum force : 2.3629979515E-02 (Ha/Bohr) -Time for force calculation : 9.804 (sec) +Time for force calculation : 11.003 (sec) Stress (GPa): 30.7663185321 -0.0000367394 -0.0021321914 -0.0000367394 -588.2671555809 -0.0000716638 -0.0021321914 -0.0000716638 222.3014217411 Pressure : 1.1173313844E+02 (GPa) Maximum stress : 5.8826715558E+02 (GPa) -Time for stress calculation : 21.220 (sec) +Time for stress calculation : 23.721 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2330.736 sec +Total walltime : 2534.795 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout index 8809e23b..1e333e72 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:32 * +* Date: 10-Dec-2022 Start time: 21:47:06 * *************************************************************************** Input parameters *************************************************************************** @@ -76,26 +76,26 @@ Estimated total memory usage : 3.61 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8849361308E+00 1.181E-01 251.642 -2 -5.8972828385E+00 8.091E-02 251.645 -3 -5.8955104008E+00 5.047E-02 107.438 -4 -5.8951604722E+00 2.535E-02 106.377 -5 -5.8949399639E+00 5.310E-03 110.001 -6 -5.8949887636E+00 3.524E-03 107.651 -7 -5.8950031777E+00 1.455E-03 103.746 -8 -5.8950153341E+00 1.223E-03 103.665 -9 -5.8950212370E+00 5.709E-04 102.095 -10 -5.8950329457E+00 2.728E-04 103.389 -11 -5.8950360314E+00 1.215E-04 95.070 -12 -5.8950387449E+00 5.243E-05 96.843 -13 -5.8950393771E+00 3.416E-05 89.115 -14 -5.8950395657E+00 2.408E-05 84.461 -15 -5.8950396550E+00 8.862E-06 86.214 -16 -5.8950396889E+00 4.757E-06 86.563 -17 -5.8950396994E+00 2.547E-06 81.733 -18 -5.8950397008E+00 1.650E-06 82.514 -19 -5.8950396947E+00 1.170E-06 72.916 -20 -5.8950396976E+00 3.690E-07 70.175 +1 -5.8849361308E+00 1.181E-01 271.977 +2 -5.8972828385E+00 8.091E-02 271.979 +3 -5.8955104008E+00 5.047E-02 114.709 +4 -5.8951604722E+00 2.535E-02 114.746 +5 -5.8949399639E+00 5.310E-03 118.197 +6 -5.8949887636E+00 3.524E-03 115.347 +7 -5.8950031777E+00 1.455E-03 109.849 +8 -5.8950153341E+00 1.223E-03 110.722 +9 -5.8950212370E+00 5.709E-04 108.424 +10 -5.8950329457E+00 2.728E-04 109.587 +11 -5.8950360314E+00 1.215E-04 102.104 +12 -5.8950387449E+00 5.243E-05 102.562 +13 -5.8950393771E+00 3.416E-05 93.538 +14 -5.8950395657E+00 2.408E-05 89.812 +15 -5.8950396550E+00 8.862E-06 91.189 +16 -5.8950396889E+00 4.757E-06 89.474 +17 -5.8950396994E+00 2.547E-06 84.593 +18 -5.8950397008E+00 1.650E-06 84.904 +19 -5.8950396947E+00 1.170E-06 76.855 +20 -5.8950396976E+00 3.690E-07 75.287 Total number of SCF: 20 ==================================================================== Energy @@ -109,18 +109,18 @@ Entropy*kb*T : -1.5079364674E-09 (Ha) Fermi level : -2.2931248172E-01 (Ha) Average force : 1.9797585742E-02 (Ha/Bohr) Maximum force : 2.3629774184E-02 (Ha/Bohr) -Time for force calculation : 10.103 (sec) +Time for force calculation : 10.838 (sec) Stress (GPa): -588.2752009197 0.0003203404 -0.0003930674 0.0003203404 222.3231406324 0.0005723966 -0.0003930674 0.0005723966 30.7675323424 Pressure : 1.1172817598E+02 (GPa) Maximum stress : 5.8827520092E+02 (GPa) -Time for stress calculation : 21.652 (sec) +Time for stress calculation : 23.892 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2138.885 sec +Total walltime : 2272.474 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation1/H2O_wire.refout b/tests/H2O_wire/standard_orientation1/H2O_wire.refout index bbbde90b..a54ceeb4 100644 --- a/tests/H2O_wire/standard_orientation1/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation1/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:54 * +* Date: 10-Dec-2022 Start time: 21:13:36 * *************************************************************************** Input parameters *************************************************************************** @@ -76,25 +76,25 @@ Estimated total memory usage : 459.21 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9047467431E+00 1.262E-01 16.064 -2 -5.8976589590E+00 7.762E-02 16.064 -3 -5.8955276511E+00 4.779E-02 6.558 -4 -5.8949116052E+00 7.034E-03 7.042 -5 -5.8949582095E+00 4.847E-03 6.415 -6 -5.8949816796E+00 1.781E-03 6.919 -7 -5.8949825757E+00 1.408E-03 6.732 -8 -5.8949902325E+00 6.589E-04 6.199 -9 -5.8950047857E+00 2.194E-04 6.507 -10 -5.8950081546E+00 1.824E-04 5.960 -11 -5.8950116016E+00 5.719E-05 6.164 -12 -5.8950119656E+00 5.562E-05 5.767 -13 -5.8950125052E+00 1.981E-05 5.664 -14 -5.8950125364E+00 1.022E-05 5.356 -15 -5.8950125780E+00 5.063E-06 5.512 -16 -5.8950125812E+00 3.387E-06 5.191 -17 -5.8950125845E+00 1.396E-06 5.182 -18 -5.8950125910E+00 1.063E-06 4.355 -19 -5.8950125899E+00 4.009E-07 4.688 +1 -5.9047467431E+00 1.262E-01 15.555 +2 -5.8976589590E+00 7.762E-02 15.555 +3 -5.8955276511E+00 4.779E-02 6.347 +4 -5.8949116052E+00 7.034E-03 6.841 +5 -5.8949582095E+00 4.847E-03 6.205 +6 -5.8949816796E+00 1.781E-03 6.696 +7 -5.8949825757E+00 1.408E-03 6.484 +8 -5.8949902325E+00 6.589E-04 6.027 +9 -5.8950047857E+00 2.194E-04 6.311 +10 -5.8950081546E+00 1.824E-04 5.868 +11 -5.8950116016E+00 5.719E-05 5.990 +12 -5.8950119656E+00 5.562E-05 5.589 +13 -5.8950125052E+00 1.981E-05 5.514 +14 -5.8950125364E+00 1.022E-05 5.184 +15 -5.8950125780E+00 5.063E-06 5.343 +16 -5.8950125812E+00 3.387E-06 5.017 +17 -5.8950125845E+00 1.396E-06 5.020 +18 -5.8950125910E+00 1.063E-06 4.208 +19 -5.8950125899E+00 4.009E-07 4.550 Total number of SCF: 19 ==================================================================== Energy @@ -108,18 +108,18 @@ Entropy*kb*T : -2.4669294066E-09 (Ha) Fermi level : -1.5473685083E-01 (Ha) Average force : 1.9649521772E-02 (Ha/Bohr) Maximum force : 2.3570262300E-02 (Ha/Bohr) -Time for force calculation : 1.314 (sec) +Time for force calculation : 1.272 (sec) Stress (GPa): 138.5716287056 -0.0000382203 0.0000005877 -0.0000382203 11.7506589051 0.0000022844 0.0000005877 0.0000022844 -590.3173226672 Pressure : 1.4666501169E+02 (GPa) Maximum stress : 5.9031732267E+02 (GPa) -Time for stress calculation : 2.960 (sec) +Time for stress calculation : 2.888 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 135.482 sec +Total walltime : 131.372 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation2/H2O_wire.refout b/tests/H2O_wire/standard_orientation2/H2O_wire.refout index b98bf9b7..134eb5c5 100644 --- a/tests/H2O_wire/standard_orientation2/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation2/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:54 * +* Date: 10-Dec-2022 Start time: 21:13:37 * *************************************************************************** Input parameters *************************************************************************** @@ -76,25 +76,25 @@ Estimated total memory usage : 459.21 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9046007539E+00 1.243E-01 16.338 -2 -5.8977476550E+00 7.801E-02 16.338 -3 -5.8954780771E+00 4.699E-02 6.779 -4 -5.8949444494E+00 8.217E-03 7.222 -5 -5.8949293566E+00 5.315E-03 6.611 -6 -5.8949724993E+00 1.860E-03 7.112 -7 -5.8949763702E+00 1.251E-03 6.857 -8 -5.8949895090E+00 6.256E-04 6.578 -9 -5.8950043624E+00 2.382E-04 6.655 -10 -5.8950072560E+00 1.722E-04 6.038 -11 -5.8950114623E+00 7.807E-05 6.337 -12 -5.8950119274E+00 4.226E-05 6.104 -13 -5.8950123929E+00 2.571E-05 5.795 -14 -5.8950125316E+00 9.950E-06 5.665 -15 -5.8950125598E+00 8.319E-06 5.464 -16 -5.8950125813E+00 5.140E-06 5.599 -17 -5.8950125842E+00 1.642E-06 5.276 -18 -5.8950125895E+00 1.082E-06 5.284 -19 -5.8950125834E+00 6.266E-07 4.816 +1 -5.9046007539E+00 1.243E-01 16.927 +2 -5.8977476550E+00 7.801E-02 16.927 +3 -5.8954780771E+00 4.699E-02 6.946 +4 -5.8949444494E+00 8.217E-03 7.416 +5 -5.8949293566E+00 5.315E-03 6.724 +6 -5.8949724993E+00 1.860E-03 7.287 +7 -5.8949763702E+00 1.251E-03 7.082 +8 -5.8949895090E+00 6.256E-04 6.900 +9 -5.8950043624E+00 2.382E-04 6.800 +10 -5.8950072560E+00 1.722E-04 6.218 +11 -5.8950114623E+00 7.807E-05 6.432 +12 -5.8950119274E+00 4.226E-05 6.201 +13 -5.8950123929E+00 2.571E-05 5.916 +14 -5.8950125316E+00 9.950E-06 5.741 +15 -5.8950125598E+00 8.319E-06 5.598 +16 -5.8950125813E+00 5.140E-06 5.702 +17 -5.8950125842E+00 1.642E-06 5.371 +18 -5.8950125895E+00 1.082E-06 5.413 +19 -5.8950125834E+00 6.266E-07 4.939 Total number of SCF: 19 ==================================================================== Energy @@ -108,18 +108,18 @@ Entropy*kb*T : -2.4669302004E-09 (Ha) Fermi level : -1.5473739706E-01 (Ha) Average force : 1.9649848824E-02 (Ha/Bohr) Maximum force : 2.3570432248E-02 (Ha/Bohr) -Time for force calculation : 1.339 (sec) +Time for force calculation : 1.369 (sec) Stress (GPa): 11.7487463923 0.0000050998 -0.0000388017 0.0000050998 -590.3234892286 0.0000399088 -0.0000388017 0.0000399088 138.5638491345 Pressure : 1.4667029790E+02 (GPa) Maximum stress : 5.9032348923E+02 (GPa) -Time for stress calculation : 3.038 (sec) +Time for stress calculation : 3.101 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 139.724 sec +Total walltime : 143.150 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation3/H2O_wire.refout b/tests/H2O_wire/standard_orientation3/H2O_wire.refout index ee92cc25..80338aef 100644 --- a/tests/H2O_wire/standard_orientation3/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation3/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:09:54 * +* Date: 10-Dec-2022 Start time: 21:13:37 * *************************************************************************** Input parameters *************************************************************************** @@ -76,27 +76,27 @@ Estimated total memory usage : 459.21 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9040825745E+00 1.248E-01 16.445 -2 -5.8977559435E+00 7.805E-02 16.446 -3 -5.8954714567E+00 4.689E-02 6.882 -4 -5.8949620053E+00 9.258E-03 7.163 -5 -5.8949137332E+00 5.345E-03 6.591 -6 -5.8949718968E+00 1.788E-03 7.009 -7 -5.8949760339E+00 1.249E-03 6.710 -8 -5.8949896235E+00 6.201E-04 6.467 -9 -5.8950040706E+00 2.653E-04 6.490 -10 -5.8950073715E+00 1.670E-04 6.082 -11 -5.8950114731E+00 6.458E-05 6.287 -12 -5.8950119861E+00 4.424E-05 5.999 -13 -5.8950123186E+00 3.484E-05 5.678 -14 -5.8950125289E+00 1.223E-05 5.630 -15 -5.8950125593E+00 7.677E-06 5.394 -16 -5.8950125819E+00 5.066E-06 5.550 -17 -5.8950125859E+00 3.559E-06 5.355 -18 -5.8950125894E+00 2.236E-06 5.455 -19 -5.8950125838E+00 1.577E-06 4.886 -20 -5.8950125812E+00 1.341E-06 4.858 -21 -5.8950125857E+00 4.533E-07 5.042 +1 -5.9040825745E+00 1.248E-01 16.775 +2 -5.8977559435E+00 7.805E-02 16.776 +3 -5.8954714567E+00 4.689E-02 7.036 +4 -5.8949620053E+00 9.258E-03 7.331 +5 -5.8949137332E+00 5.345E-03 6.709 +6 -5.8949718968E+00 1.788E-03 7.215 +7 -5.8949760339E+00 1.249E-03 7.039 +8 -5.8949896235E+00 6.201E-04 6.752 +9 -5.8950040706E+00 2.653E-04 6.674 +10 -5.8950073715E+00 1.670E-04 6.327 +11 -5.8950114731E+00 6.458E-05 6.494 +12 -5.8950119861E+00 4.424E-05 6.172 +13 -5.8950123186E+00 3.484E-05 5.926 +14 -5.8950125289E+00 1.223E-05 5.808 +15 -5.8950125593E+00 7.677E-06 5.536 +16 -5.8950125819E+00 5.066E-06 5.703 +17 -5.8950125859E+00 3.559E-06 5.511 +18 -5.8950125894E+00 2.236E-06 5.507 +19 -5.8950125838E+00 1.577E-06 5.064 +20 -5.8950125812E+00 1.341E-06 4.944 +21 -5.8950125857E+00 4.533E-07 5.228 Total number of SCF: 21 ==================================================================== Energy @@ -110,18 +110,18 @@ Entropy*kb*T : -2.4669301157E-09 (Ha) Fermi level : -1.5473501795E-01 (Ha) Average force : 1.9649094176E-02 (Ha/Bohr) Maximum force : 2.3569633627E-02 (Ha/Bohr) -Time for force calculation : 1.348 (sec) +Time for force calculation : 1.417 (sec) Stress (GPa): -590.3162130120 0.0000442902 -0.0000050886 0.0000442902 138.5820019155 -0.0003234393 -0.0000050886 -0.0003234393 11.7542587134 Pressure : 1.4665998413E+02 (GPa) Maximum stress : 5.9031621301E+02 (GPa) -Time for stress calculation : 3.142 (sec) +Time for stress calculation : 3.249 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 148.645 sec +Total walltime : 153.006 sec ___________________________________________________________________________ *************************************************************************** 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 9d5dd7c1..3f6cb9bb 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:20:46 * +* Date: 10-Dec-2022 Start time: 21:58:06 * *************************************************************************** Input parameters *************************************************************************** @@ -77,21 +77,21 @@ Estimated total memory usage : 30.64 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9458703207E+00 1.378E-01 1.035 -2 -5.9383628711E+00 8.030E-02 1.036 -3 -5.9366883077E+00 4.869E-02 0.190 -4 -5.9364241857E+00 7.847E-03 0.183 -5 -5.9364413689E+00 5.311E-03 0.200 -6 -5.9364689973E+00 2.277E-03 0.195 -7 -5.9365055226E+00 1.091E-03 0.158 -8 -5.9365157244E+00 7.677E-04 0.154 -9 -5.9365348846E+00 3.145E-04 0.156 -10 -5.9365421917E+00 2.014E-04 0.146 -11 -5.9365446810E+00 7.804E-05 0.147 -12 -5.9365461024E+00 2.538E-05 0.148 -13 -5.9365461928E+00 1.984E-05 0.150 -14 -5.9365464117E+00 1.566E-05 0.140 -15 -5.9365463545E+00 7.395E-06 0.134 +1 -5.9458703207E+00 1.378E-01 1.103 +2 -5.9383628711E+00 8.030E-02 1.103 +3 -5.9366883077E+00 4.869E-02 0.209 +4 -5.9364241857E+00 7.847E-03 0.202 +5 -5.9364413689E+00 5.311E-03 0.216 +6 -5.9364689973E+00 2.277E-03 0.213 +7 -5.9365055226E+00 1.091E-03 0.184 +8 -5.9365157244E+00 7.677E-04 0.170 +9 -5.9365348846E+00 3.145E-04 0.177 +10 -5.9365421917E+00 2.014E-04 0.168 +11 -5.9365446810E+00 7.804E-05 0.165 +12 -5.9365461024E+00 2.538E-05 0.169 +13 -5.9365461928E+00 1.984E-05 0.173 +14 -5.9365464117E+00 1.566E-05 0.161 +15 -5.9365463545E+00 7.395E-06 0.157 Total number of SCF: 15 ==================================================================== Energy @@ -105,11 +105,11 @@ Entropy*kb*T : -3.3851884373E-06 (Ha) Fermi level : -1.3998091731E-01 (Ha) Average force : 3.8609517094E-02 (Ha/Bohr) Maximum force : 4.3801302260E-02 (Ha/Bohr) -Time for force calculation : 0.196 (sec) +Time for force calculation : 0.216 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.395 sec +Total walltime : 5.619 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire_quick/standard/H2O_wire_quick.refout b/tests/H2O_wire_quick/standard/H2O_wire_quick.refout index a775bc63..415a2aab 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:31 * +* Date: 10-Dec-2022 Start time: 21:14:13 * *************************************************************************** Input parameters *************************************************************************** @@ -77,21 +77,21 @@ Estimated total memory usage : 30.64 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9458703207E+00 1.378E-01 1.045 -2 -5.9383628711E+00 8.030E-02 1.046 -3 -5.9366883077E+00 4.869E-02 0.202 -4 -5.9364241857E+00 7.847E-03 0.197 -5 -5.9364413689E+00 5.311E-03 0.223 -6 -5.9364689973E+00 2.277E-03 0.206 -7 -5.9365055226E+00 1.091E-03 0.173 -8 -5.9365157244E+00 7.677E-04 0.161 -9 -5.9365348846E+00 3.145E-04 0.165 -10 -5.9365421917E+00 2.014E-04 0.159 -11 -5.9365446810E+00 7.804E-05 0.157 -12 -5.9365461024E+00 2.538E-05 0.154 -13 -5.9365461928E+00 1.984E-05 0.162 -14 -5.9365464117E+00 1.566E-05 0.149 -15 -5.9365463545E+00 7.395E-06 0.140 +1 -5.9458703207E+00 1.378E-01 1.142 +2 -5.9383628711E+00 8.030E-02 1.143 +3 -5.9366883077E+00 4.869E-02 0.215 +4 -5.9364241857E+00 7.847E-03 0.211 +5 -5.9364413689E+00 5.311E-03 0.222 +6 -5.9364689973E+00 2.277E-03 0.202 +7 -5.9365055226E+00 1.091E-03 0.162 +8 -5.9365157244E+00 7.677E-04 0.170 +9 -5.9365348846E+00 3.145E-04 0.175 +10 -5.9365421917E+00 2.014E-04 0.167 +11 -5.9365446810E+00 7.804E-05 0.168 +12 -5.9365461024E+00 2.538E-05 0.169 +13 -5.9365461928E+00 1.984E-05 0.175 +14 -5.9365464117E+00 1.566E-05 0.167 +15 -5.9365463545E+00 7.395E-06 0.159 Total number of SCF: 15 ==================================================================== Energy @@ -105,11 +105,11 @@ Entropy*kb*T : -3.3851884373E-06 (Ha) Fermi level : -1.3998091731E-01 (Ha) Average force : 3.8609517094E-02 (Ha/Bohr) Maximum force : 4.3801302260E-02 (Ha/Bohr) -Time for force calculation : 0.205 (sec) +Time for force calculation : 0.223 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.420 sec +Total walltime : 5.678 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVE/high_accuracy/He16_NVE.refout b/tests/He16_NVE/high_accuracy/He16_NVE.refout index 6cf98045..eb014865 100644 --- a/tests/He16_NVE/high_accuracy/He16_NVE.refout +++ b/tests/He16_NVE/high_accuracy/He16_NVE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:22 * +* Date: 10-Dec-2022 Start time: 22:01:51 * *************************************************************************** Input parameters *************************************************************************** @@ -81,12 +81,12 @@ Estimated total memory usage : 933.98 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7776535239E+00 2.543E-02 89.015 -2 -2.7787419850E+00 4.805E-03 89.015 -3 -2.7787499461E+00 5.173E-04 23.495 -4 -2.7787500019E+00 1.179E-04 22.428 -5 -2.7787500392E+00 1.546E-05 21.176 -6 -2.7787500185E+00 9.189E-07 20.201 +1 -2.7776535239E+00 2.543E-02 92.852 +2 -2.7787419850E+00 4.805E-03 92.854 +3 -2.7787499461E+00 5.173E-04 25.587 +4 -2.7787500019E+00 1.179E-04 23.869 +5 -2.7787500392E+00 1.546E-05 22.726 +6 -2.7787500185E+00 9.189E-07 22.062 Total number of SCF: 6 ==================================================================== Energy @@ -100,21 +100,21 @@ Entropy*kb*T : -1.7462396532E-08 (Ha) Fermi level : -3.9830243130E-02 (Ha) Average force : 2.9282735591E-03 (Ha/Bohr) Maximum force : 9.6326439293E-03 (Ha/Bohr) -Time for force calculation : 18.680 (sec) +Time for force calculation : 20.527 (sec) Pressure : 1.3442501095E+02 (GPa) Maximum stress : 1.6828868358E+02 (GPa) -Time for stress calculation : 52.049 (sec) -Relax time : 287.735 (sec) +Time for stress calculation : 58.170 (sec) +Relax time : 309.380 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7785267587E+00 2.078E-02 23.221 -2 -2.7787366615E+00 3.588E-03 23.222 -3 -2.7787404965E+00 2.608E-04 21.469 -4 -2.7787405275E+00 5.229E-05 20.821 -5 -2.7787405285E+00 5.085E-06 19.932 -6 -2.7787405280E+00 6.459E-07 19.428 +1 -2.7785267587E+00 2.078E-02 25.813 +2 -2.7787366615E+00 3.588E-03 25.815 +3 -2.7787404965E+00 2.608E-04 24.271 +4 -2.7787405275E+00 5.229E-05 23.326 +5 -2.7787405285E+00 5.085E-06 23.575 +6 -2.7787405280E+00 6.459E-07 22.069 Total number of SCF: 6 ==================================================================== Energy @@ -128,21 +128,21 @@ Entropy*kb*T : -1.9344950967E-08 (Ha) Fermi level : -4.0179094219E-02 (Ha) Average force : 3.1802690714E-03 (Ha/Bohr) Maximum force : 7.9300490345E-03 (Ha/Bohr) -Time for force calculation : 17.106 (sec) +Time for force calculation : 18.418 (sec) Pressure : 1.3441957980E+02 (GPa) Maximum stress : 1.6842101626E+02 (GPa) -Time for stress calculation : 50.078 (sec) -Relax time : 210.742 (sec) +Time for stress calculation : 55.483 (sec) +Relax time : 235.313 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7785007347E+00 2.074E-02 23.279 -2 -2.7787092673E+00 3.605E-03 23.281 -3 -2.7787130733E+00 2.635E-04 21.618 -4 -2.7787131033E+00 5.270E-05 20.563 -5 -2.7787131064E+00 5.054E-06 19.946 -6 -2.7787131055E+00 6.358E-07 19.171 +1 -2.7785007347E+00 2.074E-02 26.405 +2 -2.7787092673E+00 3.605E-03 26.406 +3 -2.7787130733E+00 2.635E-04 24.117 +4 -2.7787131033E+00 5.270E-05 23.119 +5 -2.7787131064E+00 5.054E-06 22.551 +6 -2.7787131055E+00 6.358E-07 22.732 Total number of SCF: 6 ==================================================================== Energy @@ -156,22 +156,22 @@ Entropy*kb*T : -2.0355828962E-08 (Ha) Fermi level : -4.0231040938E-02 (Ha) Average force : 4.0677730444E-03 (Ha/Bohr) Maximum force : 1.1061661703E-02 (Ha/Bohr) -Time for force calculation : 18.262 (sec) +Time for force calculation : 19.586 (sec) Pressure : 1.3443297567E+02 (GPa) Maximum stress : 1.6856716422E+02 (GPa) -Time for stress calculation : 53.700 (sec) -Relax time : 215.103 (sec) +Time for stress calculation : 59.560 (sec) +Relax time : 240.198 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7786471905E+00 8.827E-05 20.798 -2 -2.7786584760E+00 9.773E-05 20.798 -3 -2.7786585390E+00 3.766E-05 20.016 -4 -2.7786585453E+00 2.198E-05 20.286 -5 -2.7786585390E+00 6.690E-06 19.031 -6 -2.7786585443E+00 1.780E-06 18.382 -7 -2.7786585400E+00 9.401E-07 17.886 +1 -2.7786471905E+00 8.827E-05 22.929 +2 -2.7786584760E+00 9.773E-05 22.930 +3 -2.7786585390E+00 3.766E-05 22.648 +4 -2.7786585453E+00 2.198E-05 23.484 +5 -2.7786585390E+00 6.690E-06 21.162 +6 -2.7786585443E+00 1.780E-06 20.809 +7 -2.7786585400E+00 9.401E-07 20.342 Total number of SCF: 7 ==================================================================== Energy @@ -185,22 +185,22 @@ Entropy*kb*T : -1.9039902023E-08 (Ha) Fermi level : -4.0010476947E-02 (Ha) Average force : 5.2377394172E-03 (Ha/Bohr) Maximum force : 1.5655679482E-02 (Ha/Bohr) -Time for force calculation : 16.370 (sec) +Time for force calculation : 17.781 (sec) Pressure : 1.3446110500E+02 (GPa) Maximum stress : 1.6871208352E+02 (GPa) -Time for stress calculation : 47.790 (sec) -Relax time : 215.056 (sec) +Time for stress calculation : 54.662 (sec) +Relax time : 241.840 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7786009456E+00 9.241E-05 20.815 -2 -2.7786122187E+00 9.709E-05 20.816 -3 -2.7786122906E+00 3.444E-05 19.928 -4 -2.7786123000E+00 1.957E-05 19.949 -5 -2.7786122913E+00 6.140E-06 18.702 -6 -2.7786122966E+00 1.537E-06 17.969 -7 -2.7786122908E+00 7.782E-07 17.845 +1 -2.7786009456E+00 9.241E-05 24.401 +2 -2.7786122187E+00 9.709E-05 24.403 +3 -2.7786122906E+00 3.444E-05 22.425 +4 -2.7786123000E+00 1.957E-05 22.457 +5 -2.7786122913E+00 6.140E-06 21.192 +6 -2.7786122966E+00 1.537E-06 20.761 +7 -2.7786122908E+00 7.782E-07 20.408 Total number of SCF: 7 ==================================================================== Energy @@ -214,15 +214,15 @@ Entropy*kb*T : -1.9796132728E-08 (Ha) Fermi level : -4.0132044806E-02 (Ha) Average force : 6.5541655318E-03 (Ha/Bohr) Maximum force : 2.0535234661E-02 (Ha/Bohr) -Time for force calculation : 16.369 (sec) +Time for force calculation : 17.549 (sec) Pressure : 1.3449683538E+02 (GPa) Maximum stress : 1.6883426010E+02 (GPa) -Time for stress calculation : 49.455 (sec) -Relax time : 216.053 (sec) +Time for stress calculation : 55.339 (sec) +Relax time : 243.007 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1150.173 sec +Total walltime : 1275.615 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVE/standard/He16_NVE.refout b/tests/He16_NVE/standard/He16_NVE.refout index e0012166..4308fac5 100644 --- a/tests/He16_NVE/standard/He16_NVE.refout +++ b/tests/He16_NVE/standard/He16_NVE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:52 * +* Date: 10-Dec-2022 Start time: 21:14:37 * *************************************************************************** Input parameters *************************************************************************** @@ -81,12 +81,12 @@ Estimated total memory usage : 484.09 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7781737280E+00 2.517E-02 32.798 -2 -2.7788573176E+00 3.565E-03 32.798 -3 -2.7788602221E+00 4.282E-04 8.626 -4 -2.7788602451E+00 9.834E-05 8.304 -5 -2.7788602497E+00 1.029E-05 8.147 -6 -2.7788602498E+00 7.811E-07 7.889 +1 -2.7781737280E+00 2.517E-02 34.871 +2 -2.7788573176E+00 3.565E-03 34.871 +3 -2.7788602221E+00 4.282E-04 9.193 +4 -2.7788602451E+00 9.834E-05 8.818 +5 -2.7788602497E+00 1.029E-05 8.663 +6 -2.7788602498E+00 7.811E-07 8.421 Total number of SCF: 6 ==================================================================== Energy @@ -100,21 +100,21 @@ Entropy*kb*T : -2.4948123211E-09 (Ha) Fermi level : 2.4116393834E-01 (Ha) Average force : 2.9257581831E-03 (Ha/Bohr) Maximum force : 9.6436757741E-03 (Ha/Bohr) -Time for force calculation : 9.953 (sec) +Time for force calculation : 11.071 (sec) Pressure : 1.3487720072E+02 (GPa) Maximum stress : 1.6871813826E+02 (GPa) -Time for stress calculation : 29.275 (sec) -Relax time : 122.247 (sec) +Time for stress calculation : 32.789 (sec) +Relax time : 132.725 (sec) ===================================================================== Self Consistent Field (SCF#2) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7786534368E+00 2.071E-02 9.296 -2 -2.7788514933E+00 3.530E-03 9.297 -3 -2.7788548519E+00 2.709E-04 8.837 -4 -2.7788548747E+00 5.250E-05 8.400 -5 -2.7788548747E+00 5.056E-06 8.037 -6 -2.7788548749E+00 6.391E-07 7.763 +1 -2.7786534368E+00 2.071E-02 9.939 +2 -2.7788514933E+00 3.530E-03 9.940 +3 -2.7788548519E+00 2.709E-04 9.520 +4 -2.7788548747E+00 5.250E-05 9.051 +5 -2.7788548747E+00 5.056E-06 8.733 +6 -2.7788548749E+00 6.391E-07 8.368 Total number of SCF: 6 ==================================================================== Energy @@ -128,21 +128,21 @@ Entropy*kb*T : -3.1577519522E-09 (Ha) Fermi level : 2.4178757880E-01 (Ha) Average force : 3.1832671377E-03 (Ha/Bohr) Maximum force : 7.9339589338E-03 (Ha/Bohr) -Time for force calculation : 8.778 (sec) +Time for force calculation : 9.814 (sec) Pressure : 1.3487030482E+02 (GPa) Maximum stress : 1.6884852724E+02 (GPa) -Time for stress calculation : 27.726 (sec) -Relax time : 96.233 (sec) +Time for stress calculation : 31.238 (sec) +Relax time : 105.654 (sec) ===================================================================== Self Consistent Field (SCF#3) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7785909433E+00 2.067E-02 9.392 -2 -2.7787874161E+00 3.544E-03 9.393 -3 -2.7787907409E+00 2.695E-04 9.230 -4 -2.7787907646E+00 5.191E-05 8.382 -5 -2.7787907643E+00 5.006E-06 8.113 -6 -2.7787907641E+00 6.330E-07 7.802 +1 -2.7785909433E+00 2.067E-02 10.233 +2 -2.7787874161E+00 3.544E-03 10.234 +3 -2.7787907409E+00 2.695E-04 10.208 +4 -2.7787907646E+00 5.191E-05 9.246 +5 -2.7787907643E+00 5.006E-06 8.889 +6 -2.7787907641E+00 6.330E-07 8.441 Total number of SCF: 6 ==================================================================== Energy @@ -156,21 +156,21 @@ Entropy*kb*T : -3.1673201988E-09 (Ha) Fermi level : 2.4183863275E-01 (Ha) Average force : 4.0715374040E-03 (Ha/Bohr) Maximum force : 1.1054755657E-02 (Ha/Bohr) -Time for force calculation : 10.050 (sec) +Time for force calculation : 11.127 (sec) Pressure : 1.3488760369E+02 (GPa) Maximum stress : 1.6899927196E+02 (GPa) -Time for stress calculation : 31.377 (sec) -Relax time : 101.889 (sec) +Time for stress calculation : 35.369 (sec) +Relax time : 112.649 (sec) ===================================================================== Self Consistent Field (SCF#4) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7786968514E+00 1.648E-04 8.513 -2 -2.7787018537E+00 6.900E-05 8.514 -3 -2.7787018626E+00 1.945E-05 8.064 -4 -2.7787018636E+00 4.613E-06 8.945 -5 -2.7787018636E+00 1.235E-06 7.597 -6 -2.7787018636E+00 3.699E-07 7.260 +1 -2.7786968514E+00 1.648E-04 9.157 +2 -2.7787018537E+00 6.900E-05 9.159 +3 -2.7787018626E+00 1.945E-05 8.799 +4 -2.7787018636E+00 4.613E-06 9.829 +5 -2.7787018636E+00 1.235E-06 8.300 +6 -2.7787018636E+00 3.699E-07 7.786 Total number of SCF: 6 ==================================================================== Energy @@ -184,21 +184,21 @@ Entropy*kb*T : -2.8450771673E-09 (Ha) Fermi level : 2.4187532977E-01 (Ha) Average force : 5.2390035280E-03 (Ha/Bohr) Maximum force : 1.5599912545E-02 (Ha/Bohr) -Time for force calculation : 8.419 (sec) +Time for force calculation : 9.242 (sec) Pressure : 1.3492274437E+02 (GPa) Maximum stress : 1.6915249177E+02 (GPa) -Time for stress calculation : 26.630 (sec) -Relax time : 91.782 (sec) +Time for stress calculation : 29.845 (sec) +Relax time : 100.814 (sec) ===================================================================== Self Consistent Field (SCF#5) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7785862911E+00 1.069E-04 8.509 -2 -2.7785912352E+00 5.371E-05 8.510 -3 -2.7785912433E+00 1.891E-05 8.067 -4 -2.7785912450E+00 5.644E-06 7.903 -5 -2.7785912455E+00 1.800E-06 7.758 -6 -2.7785912446E+00 5.842E-07 7.172 +1 -2.7785862911E+00 1.069E-04 9.147 +2 -2.7785912352E+00 5.371E-05 9.148 +3 -2.7785912433E+00 1.891E-05 8.755 +4 -2.7785912450E+00 5.644E-06 8.598 +5 -2.7785912455E+00 1.800E-06 8.445 +6 -2.7785912446E+00 5.842E-07 7.902 Total number of SCF: 6 ==================================================================== Energy @@ -212,15 +212,15 @@ Entropy*kb*T : -2.7949040243E-09 (Ha) Fermi level : 2.4239581859E-01 (Ha) Average force : 6.5563527645E-03 (Ha/Bohr) Maximum force : 2.0476111086E-02 (Ha/Bohr) -Time for force calculation : 8.462 (sec) +Time for force calculation : 9.370 (sec) Pressure : 1.3496828506E+02 (GPa) Maximum stress : 1.6928629779E+02 (GPa) -Time for stress calculation : 26.744 (sec) -Relax time : 91.163 (sec) +Time for stress calculation : 29.465 (sec) +Relax time : 99.955 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 506.818 sec +Total walltime : 555.655 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 4b2100c2..f7818a59 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:56 * +* Date: 10-Dec-2022 Start time: 22:11:34 * *************************************************************************** Input parameters *************************************************************************** @@ -83,21 +83,21 @@ Estimated total memory usage : 5.37 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.3868800993E+01 1.406E-01 5556.998 -2 -2.3827697372E+01 6.708E-02 5557.000 -3 -2.3817542871E+01 3.939E-02 1380.999 -4 -2.3817152162E+01 2.531E-02 1380.258 -5 -2.3815980177E+01 7.031E-03 1379.368 -6 -2.3815939200E+01 4.674E-03 1378.521 -7 -2.3815899127E+01 1.140E-03 1374.630 -8 -2.3815897003E+01 2.413E-04 1356.103 -9 -2.3815897070E+01 1.495E-04 1349.068 -10 -2.3815897034E+01 3.780E-05 1346.956 -11 -2.3815897034E+01 2.053E-05 1350.038 -12 -2.3815897031E+01 8.844E-06 1347.579 -13 -2.3815897040E+01 3.383E-06 1347.333 -14 -2.3815897040E+01 1.120E-06 1344.856 -15 -2.3815897042E+01 4.172E-07 1346.389 +1 -2.3868800993E+01 1.406E-01 5720.216 +2 -2.3827697372E+01 6.708E-02 5720.218 +3 -2.3817542871E+01 3.939E-02 1401.629 +4 -2.3817152162E+01 2.531E-02 1398.744 +5 -2.3815980177E+01 7.031E-03 1403.672 +6 -2.3815939200E+01 4.674E-03 1425.824 +7 -2.3815899127E+01 1.140E-03 1400.623 +8 -2.3815897003E+01 2.413E-04 1380.410 +9 -2.3815897070E+01 1.495E-04 1402.620 +10 -2.3815897034E+01 3.780E-05 1396.141 +11 -2.3815897034E+01 2.053E-05 1374.615 +12 -2.3815897031E+01 8.844E-06 1377.826 +13 -2.3815897040E+01 3.383E-06 1374.776 +14 -2.3815897040E+01 1.120E-06 1372.743 +15 -2.3815897042E+01 4.172E-07 1374.005 Total number of SCF: 15 ==================================================================== Energy @@ -111,18 +111,18 @@ Entropy*kb*T : -3.8308709927E-09 (Ha) Fermi level : 2.2322563173E-01 (Ha) Average force : 7.3581778810E-03 (Ha/Bohr) Maximum force : 1.1206737214E-02 (Ha/Bohr) -Time for force calculation : 44.219 (sec) +Time for force calculation : 45.301 (sec) Stress (GPa): 13.5036282338 0.0000001710 -0.0000057846 0.0000001710 12.2598251953 0.0228684160 -0.0000057846 0.0228684160 12.5641011795 Pressure : -1.2775851536E+01 (GPa) Maximum stress : 1.3503628234E+01 (GPa) -Time for stress calculation : 134.120 (sec) +Time for stress calculation : 139.125 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 24810.683 sec +Total walltime : 25405.514 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 a8a073db..dfd61792 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:11:21 * +* Date: 10-Dec-2022 Start time: 21:15:05 * *************************************************************************** Input parameters *************************************************************************** @@ -83,16 +83,16 @@ Estimated total memory usage : 716.52 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.3873440380E+01 1.483E-01 481.930 -2 -2.3824327372E+01 6.836E-02 481.932 -3 -2.3813952887E+01 4.052E-02 118.908 -4 -2.3812919400E+01 2.129E-02 118.881 -5 -2.3812387841E+01 1.148E-02 117.385 -6 -2.3812125748E+01 2.191E-03 116.598 -7 -2.3812122298E+01 1.308E-03 117.539 -8 -2.3812119791E+01 4.254E-04 117.360 -9 -2.3812119574E+01 1.331E-04 117.355 -10 -2.3812118165E+01 3.690E-05 117.112 +1 -2.3873440380E+01 1.483E-01 487.507 +2 -2.3824327372E+01 6.836E-02 487.510 +3 -2.3813952887E+01 4.052E-02 120.518 +4 -2.3812919400E+01 2.129E-02 120.820 +5 -2.3812387841E+01 1.148E-02 120.898 +6 -2.3812125748E+01 2.191E-03 120.438 +7 -2.3812122298E+01 1.308E-03 120.969 +8 -2.3812119791E+01 4.254E-04 118.615 +9 -2.3812119574E+01 1.331E-04 119.021 +10 -2.3812118165E+01 3.690E-05 118.395 Total number of SCF: 10 ==================================================================== Energy @@ -106,18 +106,18 @@ Entropy*kb*T : -3.8099211701E-07 (Ha) Fermi level : 1.5929678021E-01 (Ha) Average force : 1.0614058924E-01 (Ha/Bohr) Maximum force : 2.2277610060E-01 (Ha/Bohr) -Time for force calculation : 9.017 (sec) +Time for force calculation : 9.079 (sec) Stress (GPa): 101.4827429320 -0.0032642121 -0.0025542679 -0.0032642121 137.1847010993 0.1910131939 -0.0025542679 0.1910131939 157.6454463708 Pressure : -1.3210429680E+02 (GPa) Maximum stress : 1.5764544637E+02 (GPa) -Time for stress calculation : 25.713 (sec) +Time for stress calculation : 26.390 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1586.954 sec +Total walltime : 1612.982 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/high_accuracy/MgO.refout b/tests/MgO/high_accuracy/MgO.refout index f3f82ba5..aa0f3d60 100644 --- a/tests/MgO/high_accuracy/MgO.refout +++ b/tests/MgO/high_accuracy/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:31 * +* Date: 10-Dec-2022 Start time: 22:00:23 * *************************************************************************** Input parameters *************************************************************************** @@ -75,19 +75,19 @@ Estimated total memory usage : 1.30 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6180998913E+01 1.726E-01 256.123 -2 -3.6271502781E+01 9.835E-02 256.125 -3 -3.6282404138E+01 4.521E-02 84.397 -4 -3.6283877853E+01 2.080E-02 87.809 -5 -3.6283913445E+01 4.142E-03 82.297 -6 -3.6283934385E+01 1.964E-03 77.840 -7 -3.6283936836E+01 6.825E-04 76.724 -8 -3.6283936988E+01 1.634E-04 72.699 -9 -3.6283937086E+01 6.078E-05 70.999 -10 -3.6283937053E+01 1.794E-05 73.140 -11 -3.6283937075E+01 6.996E-06 69.915 -12 -3.6283937021E+01 1.682E-06 68.082 -13 -3.6283937069E+01 7.621E-07 68.303 +1 -3.6180998913E+01 1.726E-01 257.197 +2 -3.6271502781E+01 9.835E-02 257.199 +3 -3.6282404138E+01 4.521E-02 83.795 +4 -3.6283877853E+01 2.080E-02 87.527 +5 -3.6283913445E+01 4.142E-03 81.046 +6 -3.6283934385E+01 1.964E-03 79.197 +7 -3.6283936836E+01 6.825E-04 73.458 +8 -3.6283936988E+01 1.634E-04 72.360 +9 -3.6283937086E+01 6.078E-05 70.042 +10 -3.6283937053E+01 1.794E-05 71.341 +11 -3.6283937075E+01 6.996E-06 70.166 +12 -3.6283937021E+01 1.682E-06 66.799 +13 -3.6283937069E+01 7.621E-07 65.210 Total number of SCF: 13 ==================================================================== Energy @@ -101,18 +101,18 @@ Entropy*kb*T : -1.6708747087E-11 (Ha) Fermi level : 2.3857261972E-01 (Ha) Average force : 2.0600336265E-02 (Ha/Bohr) Maximum force : 2.4038578241E-02 (Ha/Bohr) -Time for force calculation : 27.807 (sec) +Time for force calculation : 29.801 (sec) Stress (GPa): -11.3201234124 0.7760252640 -0.4534549658 0.7760252640 -8.3799081069 -0.0207151051 -0.4534549658 -0.0207151051 -4.6353964791 Pressure : 8.1118093328E+00 (GPa) Maximum stress : 1.1320123412E+01 (GPa) -Time for stress calculation : 61.624 (sec) +Time for stress calculation : 67.902 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1350.509 sec +Total walltime : 1348.390 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/standard/MgO.refout b/tests/MgO/standard/MgO.refout index e10439d8..a9e46fa8 100644 --- a/tests/MgO/standard/MgO.refout +++ b/tests/MgO/standard/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:57 * +* Date: 10-Dec-2022 Start time: 21:14:34 * *************************************************************************** Input parameters *************************************************************************** @@ -75,18 +75,18 @@ Estimated total memory usage : 169.64 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6212329991E+01 1.469E-01 21.499 -2 -3.6278608692E+01 6.057E-02 21.499 -3 -3.6283625564E+01 2.726E-02 6.340 -4 -3.6284023500E+01 4.814E-03 5.987 -5 -3.6284046004E+01 2.404E-03 5.969 -6 -3.6284057375E+01 3.573E-04 5.764 -7 -3.6284057671E+01 1.853E-04 5.792 -8 -3.6284057743E+01 4.946E-05 5.760 -9 -3.6284057733E+01 1.601E-05 5.548 -10 -3.6284057730E+01 7.056E-06 5.362 -11 -3.6284057695E+01 1.569E-06 5.441 -12 -3.6284057734E+01 3.675E-07 5.228 +1 -3.6212329991E+01 1.469E-01 23.054 +2 -3.6278608692E+01 6.057E-02 23.055 +3 -3.6283625564E+01 2.726E-02 6.781 +4 -3.6284023500E+01 4.814E-03 6.370 +5 -3.6284046004E+01 2.404E-03 6.394 +6 -3.6284057375E+01 3.573E-04 6.192 +7 -3.6284057671E+01 1.853E-04 6.171 +8 -3.6284057743E+01 4.946E-05 6.197 +9 -3.6284057733E+01 1.601E-05 5.961 +10 -3.6284057730E+01 7.056E-06 5.808 +11 -3.6284057695E+01 1.569E-06 5.773 +12 -3.6284057734E+01 3.675E-07 5.539 Total number of SCF: 12 ==================================================================== Energy @@ -100,18 +100,18 @@ Entropy*kb*T : -4.2557920019E-11 (Ha) Fermi level : 1.4909894760E-01 (Ha) Average force : 2.0621155841E-02 (Ha/Bohr) Maximum force : 2.4077781147E-02 (Ha/Bohr) -Time for force calculation : 4.863 (sec) +Time for force calculation : 5.252 (sec) Stress (GPa): -13.4795261792 1.9308865488 -0.4544624277 1.9308865488 -9.2061002642 -0.0276498453 -0.4544624277 -0.0276498453 -4.6410509804 Pressure : 9.1088924746E+00 (GPa) Maximum stress : 1.3479526179E+01 (GPa) -Time for stress calculation : 13.511 (sec) +Time for stress calculation : 14.763 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 116.017 sec +Total walltime : 125.443 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation1/MoS2.refout b/tests/MoS2/high_accuracy_orientation1/MoS2.refout index b4db1efc..a058256d 100644 --- a/tests/MoS2/high_accuracy_orientation1/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation1/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:53 * +* Date: 10-Dec-2022 Start time: 22:00:16 * *************************************************************************** Input parameters *************************************************************************** @@ -75,23 +75,23 @@ Estimated total memory usage : 3.41 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0501136130E+01 2.989E-01 2930.824 -2 -3.0155281247E+01 9.229E-01 2930.825 -3 -3.0671136968E+01 2.863E-01 901.071 -4 -3.0720470693E+01 8.616E-02 887.830 -5 -3.0718891799E+01 1.104E-01 882.130 -6 -3.0723553729E+01 1.654E-02 817.531 -7 -3.0723579464E+01 1.099E-02 862.417 -8 -3.0723640605E+01 3.574E-03 830.442 -9 -3.0723652723E+01 4.090E-04 820.911 -10 -3.0723652708E+01 3.189E-04 786.826 -11 -3.0723652867E+01 3.082E-04 730.142 -12 -3.0723652943E+01 1.032E-04 727.010 -13 -3.0723652914E+01 1.707E-05 717.972 -14 -3.0723652943E+01 5.512E-06 682.193 -15 -3.0723652876E+01 9.014E-06 665.673 -16 -3.0723652843E+01 3.485E-06 667.463 -17 -3.0723652903E+01 8.637E-07 664.802 +1 -3.0501136130E+01 2.989E-01 3017.491 +2 -3.0155281247E+01 9.229E-01 3017.493 +3 -3.0671136968E+01 2.863E-01 928.920 +4 -3.0720470693E+01 8.616E-02 919.904 +5 -3.0718891799E+01 1.104E-01 904.101 +6 -3.0723553729E+01 1.654E-02 845.949 +7 -3.0723579464E+01 1.099E-02 886.146 +8 -3.0723640605E+01 3.574E-03 858.191 +9 -3.0723652723E+01 4.090E-04 846.502 +10 -3.0723652708E+01 3.189E-04 817.359 +11 -3.0723652867E+01 3.082E-04 752.758 +12 -3.0723652943E+01 1.032E-04 751.397 +13 -3.0723652914E+01 1.707E-05 743.094 +14 -3.0723652943E+01 5.512E-06 691.297 +15 -3.0723652876E+01 9.014E-06 669.895 +16 -3.0723652843E+01 3.485E-06 676.204 +17 -3.0723652903E+01 8.637E-07 671.484 Total number of SCF: 17 ==================================================================== Energy @@ -105,18 +105,18 @@ Entropy*kb*T : -1.1970429324E-10 (Ha) Fermi level : -1.7718407651E-01 (Ha) Average force : 6.4706534422E-02 (Ha/Bohr) Maximum force : 9.4990337142E-02 (Ha/Bohr) -Time for force calculation : 29.605 (sec) +Time for force calculation : 31.268 (sec) Stress (GPa): 12.1156135066 22.7750811201 -38.3466263264 22.7750811201 75.8919217440 -16.9034282803 -38.3466263264 -16.9034282803 169.8446522152 Pressure : -8.5950729155E+01 (GPa) Maximum stress : 1.6984465222E+02 (GPa) -Time for stress calculation : 70.286 (sec) +Time for stress calculation : 75.871 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 15655.943 sec +Total walltime : 16083.149 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation2/MoS2.refout b/tests/MoS2/high_accuracy_orientation2/MoS2.refout index e29a7bd9..06ef1f65 100644 --- a/tests/MoS2/high_accuracy_orientation2/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation2/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:22:06 * +* Date: 10-Dec-2022 Start time: 22:02:07 * *************************************************************************** Input parameters *************************************************************************** @@ -75,23 +75,23 @@ Estimated total memory usage : 3.41 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0488950014E+01 2.790E-01 3013.203 -2 -3.0415094014E+01 7.791E-01 3013.204 -3 -3.0675116237E+01 3.364E-01 947.644 -4 -3.0719837056E+01 1.051E-01 943.241 -5 -3.0718274853E+01 1.113E-01 933.196 -6 -3.0722922435E+01 4.306E-02 873.678 -7 -3.0723634287E+01 8.331E-03 901.149 -8 -3.0723635361E+01 4.631E-03 871.288 -9 -3.0723650975E+01 3.083E-03 830.272 -10 -3.0723652699E+01 5.442E-04 825.095 -11 -3.0723652914E+01 5.370E-04 792.496 -12 -3.0723652909E+01 1.164E-04 724.164 -13 -3.0723652801E+01 1.038E-05 758.956 -14 -3.0723652875E+01 6.217E-06 733.469 -15 -3.0723652937E+01 4.019E-06 665.087 -16 -3.0723652975E+01 3.577E-06 645.183 -17 -3.0723652889E+01 5.509E-07 634.239 +1 -3.0488950014E+01 2.790E-01 3219.208 +2 -3.0415094014E+01 7.791E-01 3219.210 +3 -3.0675116237E+01 3.364E-01 1022.721 +4 -3.0719837056E+01 1.051E-01 993.057 +5 -3.0718274853E+01 1.113E-01 997.732 +6 -3.0722922435E+01 4.306E-02 957.898 +7 -3.0723634287E+01 8.331E-03 983.432 +8 -3.0723635361E+01 4.631E-03 945.002 +9 -3.0723650975E+01 3.083E-03 901.232 +10 -3.0723652699E+01 5.442E-04 895.792 +11 -3.0723652914E+01 5.370E-04 849.521 +12 -3.0723652909E+01 1.164E-04 779.368 +13 -3.0723652801E+01 1.038E-05 796.984 +14 -3.0723652875E+01 6.217E-06 768.534 +15 -3.0723652937E+01 4.019E-06 691.699 +16 -3.0723652975E+01 3.577E-06 667.759 +17 -3.0723652889E+01 5.509E-07 661.819 Total number of SCF: 17 ==================================================================== Energy @@ -105,18 +105,18 @@ Entropy*kb*T : -5.9579001265E-10 (Ha) Fermi level : -2.0499059732E-01 (Ha) Average force : 6.4706064609E-02 (Ha/Bohr) Maximum force : 9.4990009841E-02 (Ha/Bohr) -Time for force calculation : 28.093 (sec) +Time for force calculation : 32.781 (sec) Stress (GPa): 12.1156363433 22.7739568599 -38.3477903426 22.7739568599 75.8877919421 -16.9019204589 -38.3477903426 -16.9019204589 169.8497015592 Pressure : -8.5951043282E+01 (GPa) Maximum stress : 1.6984970156E+02 (GPa) -Time for stress calculation : 66.184 (sec) +Time for stress calculation : 80.475 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 16236.343 sec +Total walltime : 17375.566 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation3/MoS2.refout b/tests/MoS2/high_accuracy_orientation3/MoS2.refout index 7b9f6eaf..d8154508 100644 --- a/tests/MoS2/high_accuracy_orientation3/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation3/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:21:55 * +* Date: 10-Dec-2022 Start time: 22:02:29 * *************************************************************************** Input parameters *************************************************************************** @@ -75,22 +75,22 @@ Estimated total memory usage : 3.41 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0468197973E+01 3.095E-01 2911.488 -2 -3.0546646855E+01 5.775E-01 2911.489 -3 -3.0658206842E+01 5.199E-01 913.867 -4 -3.0718480953E+01 1.504E-01 886.403 -5 -3.0718393720E+01 1.225E-01 856.026 -6 -3.0722471811E+01 5.751E-02 858.066 -7 -3.0723385869E+01 3.595E-02 880.225 -8 -3.0723638965E+01 4.983E-03 840.027 -9 -3.0723634232E+01 6.417E-03 805.132 -10 -3.0723651958E+01 9.932E-04 781.614 -11 -3.0723652765E+01 3.586E-04 798.937 -12 -3.0723652907E+01 9.739E-05 785.871 -13 -3.0723652813E+01 2.801E-05 734.887 -14 -3.0723652954E+01 1.729E-05 720.185 -15 -3.0723652875E+01 1.062E-05 684.204 -16 -3.0723652903E+01 9.193E-07 685.858 +1 -3.0468197973E+01 3.095E-01 3079.175 +2 -3.0546646855E+01 5.775E-01 3079.177 +3 -3.0658206842E+01 5.199E-01 967.169 +4 -3.0718480953E+01 1.504E-01 944.573 +5 -3.0718393720E+01 1.225E-01 902.953 +6 -3.0722471811E+01 5.751E-02 914.002 +7 -3.0723385869E+01 3.595E-02 934.304 +8 -3.0723638965E+01 4.983E-03 893.064 +9 -3.0723634232E+01 6.417E-03 850.201 +10 -3.0723651958E+01 9.932E-04 820.385 +11 -3.0723652765E+01 3.586E-04 829.046 +12 -3.0723652907E+01 9.739E-05 821.029 +13 -3.0723652813E+01 2.801E-05 767.860 +14 -3.0723652954E+01 1.729E-05 752.846 +15 -3.0723652875E+01 1.062E-05 714.119 +16 -3.0723652903E+01 9.193E-07 716.700 Total number of SCF: 16 ==================================================================== Energy @@ -104,18 +104,18 @@ Entropy*kb*T : -1.9995259595E-10 (Ha) Fermi level : -1.7664387109E-01 (Ha) Average force : 6.4705786246E-02 (Ha/Bohr) Maximum force : 9.4989495125E-02 (Ha/Bohr) -Time for force calculation : 30.837 (sec) +Time for force calculation : 35.783 (sec) Stress (GPa): 12.1150656364 22.7724936050 -38.3467520992 22.7724936050 75.8909674671 -16.9022893524 -38.3467520992 -16.9022893524 169.8450854538 Pressure : -8.5950372852E+01 (GPa) Maximum stress : 1.6984508545E+02 (GPa) -Time for stress calculation : 72.559 (sec) +Time for stress calculation : 84.367 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 15258.478 sec +Total walltime : 16092.031 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation1/MoS2.refout b/tests/MoS2/standard_orientation1/MoS2.refout index a7c1b223..586b0da0 100644 --- a/tests/MoS2/standard_orientation1/MoS2.refout +++ b/tests/MoS2/standard_orientation1/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:54 * +* Date: 10-Dec-2022 Start time: 21:14:38 * *************************************************************************** Input parameters *************************************************************************** @@ -75,25 +75,25 @@ Estimated total memory usage : 373.28 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0614246694E+01 2.325E-01 199.070 -2 -3.0234672657E+01 8.929E-01 199.072 -3 -3.0677080660E+01 2.689E-01 59.514 -4 -3.0718878383E+01 9.280E-02 58.439 -5 -3.0722905326E+01 3.863E-02 56.271 -6 -3.0723513256E+01 1.175E-02 54.774 -7 -3.0723585376E+01 4.111E-03 56.410 -8 -3.0723597329E+01 1.437E-03 54.276 -9 -3.0723597981E+01 3.697E-04 52.750 -10 -3.0723597915E+01 5.058E-04 51.568 -11 -3.0723598063E+01 1.033E-04 49.414 -12 -3.0723598156E+01 1.593E-05 51.709 -13 -3.0723598108E+01 4.924E-06 48.998 -14 -3.0723598020E+01 2.210E-06 48.683 -15 -3.0723597988E+01 1.065E-06 47.902 -16 -3.0723597953E+01 1.083E-06 45.943 -17 -3.0723598023E+01 1.300E-06 43.618 -18 -3.0723598057E+01 1.146E-06 43.867 -19 -3.0723598033E+01 7.442E-07 43.405 +1 -3.0614246694E+01 2.325E-01 197.307 +2 -3.0234672657E+01 8.929E-01 197.310 +3 -3.0677080660E+01 2.689E-01 59.013 +4 -3.0718878383E+01 9.280E-02 57.194 +5 -3.0722905326E+01 3.863E-02 55.121 +6 -3.0723513256E+01 1.175E-02 53.808 +7 -3.0723585376E+01 4.111E-03 55.731 +8 -3.0723597329E+01 1.437E-03 53.515 +9 -3.0723597981E+01 3.697E-04 51.855 +10 -3.0723597915E+01 5.058E-04 51.014 +11 -3.0723598063E+01 1.033E-04 48.809 +12 -3.0723598156E+01 1.593E-05 50.810 +13 -3.0723598108E+01 4.924E-06 48.362 +14 -3.0723598020E+01 2.210E-06 48.187 +15 -3.0723597988E+01 1.065E-06 46.783 +16 -3.0723597953E+01 1.083E-06 45.207 +17 -3.0723598023E+01 1.300E-06 43.222 +18 -3.0723598057E+01 1.146E-06 44.159 +19 -3.0723598033E+01 7.442E-07 43.494 Total number of SCF: 19 ==================================================================== Energy @@ -107,18 +107,18 @@ Entropy*kb*T : -1.1116310451E-10 (Ha) Fermi level : -2.0321462528E-01 (Ha) Average force : 6.4699927181E-02 (Ha/Bohr) Maximum force : 9.4982173072E-02 (Ha/Bohr) -Time for force calculation : 3.874 (sec) +Time for force calculation : 3.860 (sec) Stress (GPa): 10.6825800597 23.4781771428 -38.3367266932 23.4781771428 75.2406000812 -16.9006324039 -38.3367266932 -16.9006324039 169.5990005865 Pressure : -8.5174060242E+01 (GPa) Maximum stress : 1.6959900059E+02 (GPa) -Time for stress calculation : 10.013 (sec) +Time for stress calculation : 10.100 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1150.159 sec +Total walltime : 1137.605 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation2/MoS2.refout b/tests/MoS2/standard_orientation2/MoS2.refout index 60f407b1..65e5e055 100644 --- a/tests/MoS2/standard_orientation2/MoS2.refout +++ b/tests/MoS2/standard_orientation2/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:56 * +* Date: 10-Dec-2022 Start time: 21:14:40 * *************************************************************************** Input parameters *************************************************************************** @@ -75,22 +75,22 @@ Estimated total memory usage : 373.28 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0599974689E+01 2.547E-01 192.115 -2 -3.0133299861E+01 9.238E-01 192.118 -3 -3.0670612804E+01 2.975E-01 59.169 -4 -3.0718172170E+01 1.057E-01 56.725 -5 -3.0722748056E+01 4.224E-02 53.903 -6 -3.0723532378E+01 1.113E-02 53.261 -7 -3.0723573690E+01 6.420E-03 54.572 -8 -3.0723597145E+01 1.663E-03 52.651 -9 -3.0723597909E+01 3.369E-04 50.493 -10 -3.0723597963E+01 3.624E-04 49.622 -11 -3.0723598042E+01 4.311E-05 49.563 -12 -3.0723598055E+01 1.859E-05 49.307 -13 -3.0723598149E+01 8.473E-06 47.666 -14 -3.0723598124E+01 2.808E-06 45.963 -15 -3.0723598114E+01 1.224E-06 48.150 -16 -3.0723598076E+01 6.841E-07 43.318 +1 -3.0599974689E+01 2.547E-01 194.786 +2 -3.0133299861E+01 9.238E-01 194.789 +3 -3.0670612804E+01 2.975E-01 59.861 +4 -3.0718172170E+01 1.057E-01 56.463 +5 -3.0722748056E+01 4.224E-02 55.339 +6 -3.0723532378E+01 1.113E-02 54.426 +7 -3.0723573690E+01 6.420E-03 55.344 +8 -3.0723597145E+01 1.663E-03 53.507 +9 -3.0723597909E+01 3.369E-04 50.853 +10 -3.0723597963E+01 3.624E-04 50.348 +11 -3.0723598042E+01 4.311E-05 49.606 +12 -3.0723598055E+01 1.859E-05 49.173 +13 -3.0723598149E+01 8.473E-06 48.056 +14 -3.0723598124E+01 2.808E-06 46.426 +15 -3.0723598114E+01 1.224E-06 48.444 +16 -3.0723598076E+01 6.841E-07 43.665 Total number of SCF: 16 ==================================================================== Energy @@ -104,18 +104,18 @@ Entropy*kb*T : -5.4767889158E-10 (Ha) Fermi level : -2.0489478848E-01 (Ha) Average force : 6.4699686031E-02 (Ha/Bohr) Maximum force : 9.4981727400E-02 (Ha/Bohr) -Time for force calculation : 3.466 (sec) +Time for force calculation : 3.456 (sec) Stress (GPa): 10.6803280676 23.4781525172 -38.3362751570 23.4781525172 75.2388738931 -16.9012275032 -38.3362751570 -16.9012275032 169.5968344635 Pressure : -8.5172012141E+01 (GPa) Maximum stress : 1.6959683446E+02 (GPa) -Time for stress calculation : 8.974 (sec) +Time for stress calculation : 8.953 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 990.043 sec +Total walltime : 1000.007 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation3/MoS2.refout b/tests/MoS2/standard_orientation3/MoS2.refout index 47cdff6e..86a42da3 100644 --- a/tests/MoS2/standard_orientation3/MoS2.refout +++ b/tests/MoS2/standard_orientation3/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:10:54 * +* Date: 10-Dec-2022 Start time: 21:14:38 * *************************************************************************** Input parameters *************************************************************************** @@ -75,22 +75,22 @@ Estimated total memory usage : 373.28 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0604636354E+01 2.537E-01 178.674 -2 -3.0155368756E+01 9.192E-01 178.676 -3 -3.0674791251E+01 2.796E-01 54.290 -4 -3.0718527908E+01 1.016E-01 52.134 -5 -3.0722306316E+01 5.455E-02 50.809 -6 -3.0723527368E+01 1.177E-02 49.625 -7 -3.0723564217E+01 7.756E-03 50.465 -8 -3.0723597199E+01 1.638E-03 49.027 -9 -3.0723597850E+01 4.119E-04 48.465 -10 -3.0723597994E+01 3.270E-04 44.838 -11 -3.0723598029E+01 4.012E-05 45.610 -12 -3.0723598012E+01 2.038E-05 45.980 -13 -3.0723598087E+01 7.984E-06 44.980 -14 -3.0723598127E+01 2.422E-06 43.020 -15 -3.0723598101E+01 2.740E-06 44.396 -16 -3.0723598064E+01 9.317E-07 41.519 +1 -3.0604636354E+01 2.537E-01 189.231 +2 -3.0155368756E+01 9.192E-01 189.234 +3 -3.0674791251E+01 2.796E-01 58.456 +4 -3.0718527908E+01 1.016E-01 56.498 +5 -3.0722306316E+01 5.455E-02 53.416 +6 -3.0723527368E+01 1.177E-02 52.773 +7 -3.0723564217E+01 7.756E-03 53.782 +8 -3.0723597199E+01 1.638E-03 52.500 +9 -3.0723597850E+01 4.119E-04 51.674 +10 -3.0723597994E+01 3.270E-04 48.735 +11 -3.0723598029E+01 4.012E-05 48.772 +12 -3.0723598012E+01 2.038E-05 49.642 +13 -3.0723598087E+01 7.984E-06 46.500 +14 -3.0723598127E+01 2.422E-06 46.065 +15 -3.0723598101E+01 2.740E-06 46.004 +16 -3.0723598064E+01 9.317E-07 44.000 Total number of SCF: 16 ==================================================================== Energy @@ -104,18 +104,18 @@ Entropy*kb*T : -2.7168785176E-11 (Ha) Fermi level : -2.0173173000E-01 (Ha) Average force : 6.4701785706E-02 (Ha/Bohr) Maximum force : 9.4985003336E-02 (Ha/Bohr) -Time for force calculation : 3.727 (sec) +Time for force calculation : 3.882 (sec) Stress (GPa): 10.6809910174 23.4782212966 -38.3363531219 23.4782212966 75.2396085950 -16.9010887975 -38.3363531219 -16.9010887975 169.5974969245 Pressure : -8.5172698846E+01 (GPa) Maximum stress : 1.6959749692E+02 (GPa) -Time for stress calculation : 9.774 (sec) +Time for stress calculation : 10.232 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 923.230 sec +Total walltime : 981.620 sec ___________________________________________________________________________ *************************************************************************** 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 5c58eae1..1978246a 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 23:23:04 * +* Date: 10-Dec-2022 Start time: 22:26:19 * *************************************************************************** Input parameters *************************************************************************** @@ -82,43 +82,43 @@ Estimated total memory usage : 1.94 GB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0690110996E+01 1.177E-01 485.798 -2 -3.0724574153E+01 9.816E-02 485.800 -3 -3.0715354384E+01 3.723E-02 168.771 -4 -3.0716032961E+01 2.885E-02 169.954 -5 -3.0716023231E+01 2.340E-02 168.088 -6 -3.0715584161E+01 1.078E-02 164.023 -7 -3.0715466172E+01 5.810E-03 154.562 -8 -3.0715454628E+01 4.171E-03 152.212 -9 -3.0715490928E+01 5.525E-03 164.960 -10 -3.0715444488E+01 1.323E-03 147.894 -11 -3.0715444115E+01 7.305E-04 152.331 -12 -3.0715443556E+01 4.421E-04 143.894 -13 -3.0715443571E+01 3.320E-04 150.618 -14 -3.0715443418E+01 1.348E-04 144.331 -15 -3.0715443200E+01 1.017E-04 135.414 -16 -3.0715443315E+01 8.307E-05 141.142 -17 -3.0715443214E+01 5.615E-05 146.679 -18 -3.0715443182E+01 4.066E-05 143.831 -19 -3.0715443126E+01 3.186E-05 145.187 -20 -3.0715443193E+01 2.424E-05 147.964 -21 -3.0715443177E+01 2.062E-05 143.409 -22 -3.0715443174E+01 1.840E-05 144.453 -23 -3.0715443261E+01 1.454E-05 147.941 -24 -3.0715443251E+01 1.222E-05 143.124 -25 -3.0715443298E+01 9.686E-06 144.628 -26 -3.0715443244E+01 8.874E-06 140.916 -27 -3.0715443331E+01 6.220E-06 147.798 -28 -3.0715443275E+01 5.291E-06 139.259 -29 -3.0715443299E+01 4.963E-06 138.455 -30 -3.0715443288E+01 3.569E-06 142.972 -31 -3.0715443299E+01 3.039E-06 137.539 -32 -3.0715443298E+01 2.602E-06 138.668 -33 -3.0715443332E+01 2.139E-06 138.792 -34 -3.0715443292E+01 1.430E-06 130.537 -35 -3.0715443329E+01 1.210E-06 126.151 -36 -3.0715443308E+01 1.031E-06 125.076 -37 -3.0715443279E+01 9.137E-07 125.719 +1 -3.0690110996E+01 1.177E-01 487.691 +2 -3.0724574153E+01 9.816E-02 487.693 +3 -3.0715354384E+01 3.723E-02 168.504 +4 -3.0716032961E+01 2.885E-02 171.990 +5 -3.0716023231E+01 2.340E-02 191.358 +6 -3.0715584161E+01 1.078E-02 193.870 +7 -3.0715466172E+01 5.810E-03 178.275 +8 -3.0715454628E+01 4.171E-03 182.938 +9 -3.0715490928E+01 5.525E-03 183.657 +10 -3.0715444488E+01 1.323E-03 162.085 +11 -3.0715444115E+01 7.305E-04 149.290 +12 -3.0715443556E+01 4.421E-04 143.378 +13 -3.0715443571E+01 3.320E-04 144.600 +14 -3.0715443418E+01 1.348E-04 145.012 +15 -3.0715443200E+01 1.017E-04 141.827 +16 -3.0715443315E+01 8.307E-05 153.872 +17 -3.0715443214E+01 5.615E-05 168.472 +18 -3.0715443182E+01 4.066E-05 142.245 +19 -3.0715443126E+01 3.186E-05 138.324 +20 -3.0715443193E+01 2.424E-05 144.358 +21 -3.0715443177E+01 2.062E-05 141.934 +22 -3.0715443174E+01 1.840E-05 150.127 +23 -3.0715443261E+01 1.454E-05 159.757 +24 -3.0715443251E+01 1.222E-05 157.111 +25 -3.0715443298E+01 9.686E-06 160.247 +26 -3.0715443244E+01 8.874E-06 139.564 +27 -3.0715443331E+01 6.220E-06 140.340 +28 -3.0715443275E+01 5.291E-06 135.693 +29 -3.0715443299E+01 4.963E-06 137.836 +30 -3.0715443288E+01 3.569E-06 152.101 +31 -3.0715443299E+01 3.039E-06 165.814 +32 -3.0715443298E+01 2.602E-06 152.421 +33 -3.0715443332E+01 2.139E-06 152.082 +34 -3.0715443292E+01 1.430E-06 144.427 +35 -3.0715443329E+01 1.210E-06 153.732 +36 -3.0715443308E+01 1.031E-06 139.570 +37 -3.0715443279E+01 9.137E-07 138.884 Total number of SCF: 37 ==================================================================== Energy @@ -133,11 +133,11 @@ Fermi level : -1.3600503546E-01 (Ha) DFT-D3 correction : -7.0611867877E-02 (Ha) Average force : 9.1928943963E-03 (Ha/Bohr) Maximum force : 1.3789389119E-02 (Ha/Bohr) -Time for force calculation : 19.530 (sec) +Time for force calculation : 24.116 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5852.147 sec +Total walltime : 6212.133 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout index 124b61b2..5a69ac7d 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 @@ *************************************************************************** -* M-SPARC v1.0.0 (Nov 16, 2022) * +* M-SPARC (version Nov 16, 2022) * * Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Date: 14-Nov-2022 Start time: 16:12:23 * +* Date: 10-Dec-2022 Start time: 21:16:11 * *************************************************************************** Input parameters *************************************************************************** @@ -82,31 +82,31 @@ Estimated total memory usage : 252.49 MB Self Consistent Field (SCF#1) ===================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0730833296E+01 1.232E-01 38.731 -2 -3.0730850249E+01 9.759E-02 38.731 -3 -3.0718061707E+01 3.266E-02 11.584 -4 -3.0718397967E+01 2.856E-02 10.832 -5 -3.0718052967E+01 1.741E-02 12.136 -6 -3.0717761903E+01 7.440E-03 11.282 -7 -3.0717740084E+01 5.099E-03 11.360 -8 -3.0717726216E+01 3.854E-03 10.387 -9 -3.0717718830E+01 1.782E-03 11.109 -10 -3.0717717439E+01 1.081E-03 10.830 -11 -3.0717717216E+01 5.469E-04 10.657 -12 -3.0717717283E+01 3.048E-04 9.786 -13 -3.0717716953E+01 1.303E-04 10.981 -14 -3.0717716830E+01 1.159E-04 9.642 -15 -3.0717716794E+01 7.892E-05 9.853 -16 -3.0717717193E+01 5.266E-05 9.888 -17 -3.0717716498E+01 3.905E-05 9.830 -18 -3.0717716146E+01 3.085E-05 9.690 -19 -3.0717716113E+01 2.472E-05 9.895 -20 -3.0717715990E+01 2.167E-05 9.738 -21 -3.0717715897E+01 1.546E-05 10.181 -22 -3.0717715756E+01 1.410E-05 9.558 -23 -3.0717715916E+01 1.308E-05 9.794 -24 -3.0717715793E+01 1.018E-05 10.153 -25 -3.0717715908E+01 9.048E-06 10.125 +1 -3.0730833296E+01 1.232E-01 38.973 +2 -3.0730850249E+01 9.759E-02 38.974 +3 -3.0718061707E+01 3.266E-02 11.628 +4 -3.0718397967E+01 2.856E-02 10.860 +5 -3.0718052967E+01 1.741E-02 12.291 +6 -3.0717761903E+01 7.440E-03 11.360 +7 -3.0717740084E+01 5.099E-03 11.421 +8 -3.0717726216E+01 3.854E-03 10.491 +9 -3.0717718830E+01 1.782E-03 11.104 +10 -3.0717717439E+01 1.081E-03 10.911 +11 -3.0717717216E+01 5.469E-04 10.925 +12 -3.0717717283E+01 3.048E-04 10.109 +13 -3.0717716953E+01 1.303E-04 11.406 +14 -3.0717716830E+01 1.159E-04 9.863 +15 -3.0717716794E+01 7.892E-05 10.174 +16 -3.0717717193E+01 5.266E-05 10.227 +17 -3.0717716498E+01 3.905E-05 10.136 +18 -3.0717716146E+01 3.085E-05 9.996 +19 -3.0717716113E+01 2.472E-05 10.074 +20 -3.0717715990E+01 2.167E-05 10.100 +21 -3.0717715897E+01 1.546E-05 10.392 +22 -3.0717715756E+01 1.410E-05 9.835 +23 -3.0717715916E+01 1.308E-05 10.020 +24 -3.0717715793E+01 1.018E-05 10.154 +25 -3.0717715908E+01 9.048E-06 10.212 Total number of SCF: 25 ==================================================================== Energy @@ -121,11 +121,11 @@ Fermi level : -1.4143463705E-01 (Ha) DFT-D3 correction : -7.0611867877E-02 (Ha) Average force : 5.3437569599E-03 (Ha/Bohr) Maximum force : 8.0164390244E-03 (Ha/Bohr) -Time for force calculation : 3.457 (sec) +Time for force calculation : 3.434 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 307.927 sec +Total walltime : 312.912 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/NaCl_PBE0/.DS_Store b/tests/NaCl_PBE0/.DS_Store deleted file mode 100644 index 5008ddfcf53c02e82d7eee2e57c38e5672ef89f6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ 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