diff --git a/LICENSE b/LICENSE new file mode 100644 index 00000000..f288702d --- /dev/null +++ b/LICENSE @@ -0,0 +1,674 @@ + GNU GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The GNU General Public License is a free, copyleft license for +software and other kinds of works. + + The licenses for most software and other practical works are designed +to take away your freedom to share and change the works. By contrast, +the GNU General Public License is intended to guarantee your freedom to +share and change all versions of a program--to make sure it remains free +software for all its users. We, the Free Software Foundation, use the +GNU General Public License for most of our software; it applies also to +any other work released this way by its authors. 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Interpretation of Sections 15 and 16. + + If the disclaimer of warranty and limitation of liability provided +above cannot be given local legal effect according to their terms, +reviewing courts shall apply local law that most closely approximates +an absolute waiver of all civil liability in connection with the +Program, unless a warranty or assumption of liability accompanies a +copy of the Program in return for a fee. + + END OF TERMS AND CONDITIONS + + How to Apply These Terms to Your New Programs + + If you develop a new program, and you want it to be of the greatest +possible use to the public, the best way to achieve this is to make it +free software which everyone can redistribute and change under these terms. + + To do so, attach the following notices to the program. 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If not, see . + +Also add information on how to contact you by electronic and paper mail. + + If the program does terminal interaction, make it output a short +notice like this when it starts in an interactive mode: + + Copyright (C) + This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, your program's commands +might be different; for a GUI interface, you would use an "about box". + + You should also get your employer (if you work as a programmer) or school, +if any, to sign a "copyright disclaimer" for the program, if necessary. +For more information on this, and how to apply and follow the GNU GPL, see +. + + The GNU General Public License does not permit incorporating your program +into proprietary programs. If your program is a subroutine library, you +may consider it more useful to permit linking proprietary applications with +the library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. But first, please read +. diff --git a/Pseudopotentials/Ba.psp8 b/Pseudopotentials/Ba.psp8 new file mode 100644 index 00000000..5fec7c4b --- /dev/null +++ b/Pseudopotentials/Ba.psp8 @@ -0,0 +1,3680 @@ +Ba ONCVPSP-4.0.1 r_core= 2.94370 2.94370 2.97913 2.55001 + 56.0000 10.0000 190817 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 3.6241430495962E+00 4.5275981644533E-01 + 1 0.0000000000000E+00 -1.8378631949645E-12 5.5986604241554E-12 + 2 1.0000000000000E-02 3.0799983919117E-02 -9.6221829232856E-03 + 3 2.0000000000000E-02 6.1577831200426E-02 -1.9221298550608E-02 + 4 3.0000000000000E-02 9.2311434287780E-02 -2.8774341843211E-02 + 5 4.0000000000000E-02 1.2297874369274E-01 -3.8258431996764E-02 + 6 5.0000000000000E-02 1.5355779678988E-01 -4.7650873860019E-02 + 7 6.0000000000000E-02 1.8402674632712E-01 -5.6929218519161E-02 + 8 7.0000000000000E-02 2.1436388855825E-01 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5.9300000000000E+00 6.7475026504362E-03 6.7476210966992E-03 9.6798261798991E-12 + 595 5.9400000000000E+00 6.6901909580227E-03 6.6903080733101E-03 9.1700969671179E-12 + 596 5.9500000000000E+00 6.6333407573737E-03 6.6334565575443E-03 8.6872526887419E-12 + 597 5.9600000000000E+00 6.5769484629657E-03 6.5770629636634E-03 8.2298729227246E-12 + 598 5.9700000000000E+00 6.5210105211782E-03 6.5211237378356E-03 7.7966123988230E-12 + 599 5.9800000000000E+00 6.4655234098107E-03 6.4656353576527E-03 7.3861970865530E-12 + 600 5.9900000000000E+00 6.4104836376094E-03 6.4105943316564E-03 6.9974203723380E-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 2.93784 -1.19126 5 8 4.58118 + 1 2.93784 -0.64624 5 8 4.80909 + 2 2.97309 -0.04970 5 8 5.73962 + 3 2.54602 0.14815 5 8 7.53728 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.31429 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.08879 + 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/Pseudopotentials/Fe.psp8 b/Pseudopotentials/Fe.psp8 new file mode 100644 index 00000000..47994ac3 --- /dev/null +++ b/Pseudopotentials/Fe.psp8 @@ -0,0 +1,3071 @@ +Fe ONCVPSP-4.0.1 r_core= 2.09643 2.12167 2.07150 + 26.0000 16.0000 190723 zatom,zion,pspd + 8 2 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 -2.7195953571607E+00 -2.1381115667878E+00 + 1 0.0000000000000E+00 -1.9238866055815E-10 1.8304865956331E-10 + 2 1.0000000000000E-02 7.4708525910486E-02 -1.8518962348355E-02 + 3 2.0000000000000E-02 1.4922163531374E-01 -3.6901899100273E-02 + 4 3.0000000000000E-02 2.2334477480945E-01 -5.5013539563853E-02 + 5 4.0000000000000E-02 2.9688511139474E-01 -7.2720117411812E-02 + 6 5.0000000000000E-02 3.6965237817118E-01 -8.9890109299479E-02 + 7 6.0000000000000E-02 4.4145970279904E-01 -1.0639495733631E-01 + 8 7.0000000000000E-02 5.1212441317536E-01 -1.2210977024525E-01 + 9 8.0000000000000E-02 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1.4218495642136E-03 0.0000000000000E+00 + 597 5.9600000000000E+00 1.4013347678293E-03 1.4012258453818E-03 0.0000000000000E+00 + 598 5.9700000000000E+00 1.3810073561564E-03 1.3809000474043E-03 0.0000000000000E+00 + 599 5.9800000000000E+00 1.3609736164871E-03 1.3608678980983E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 1.3412293368736E-03 1.3411251858408E-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 + Fe 26.00 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 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# 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/Pseudopotentials/H.psp8 b/Pseudopotentials/H.psp8 new file mode 100644 index 00000000..d9c2c335 --- /dev/null +++ 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5.8000000000000E+00 1.1859934154756E-04 1.1860504523321E-04 0.0000000000000E+00 + 582 5.8100000000000E+00 1.1666663441812E-04 1.1667225624883E-04 0.0000000000000E+00 + 583 5.8200000000000E+00 1.1476570371823E-04 1.1477124486528E-04 0.0000000000000E+00 + 584 5.8300000000000E+00 1.1289602220291E-04 1.1290148382089E-04 0.0000000000000E+00 + 585 5.8400000000000E+00 1.1105707145834E-04 1.1106245468540E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 1.0924834175246E-04 1.0925364771051E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 1.0746933188809E-04 1.0747456168305E-04 0.0000000000000E+00 + 588 5.8700000000000E+00 1.0571954905864E-04 1.0572470378070E-04 0.0000000000000E+00 + 589 5.8800000000000E+00 1.0399850870634E-04 1.0400358943013E-04 0.0000000000000E+00 + 590 5.8900000000000E+00 1.0230573438273E-04 1.0231074216755E-04 0.0000000000000E+00 + 591 5.9000000000000E+00 1.0064075761156E-04 1.0064569350163E-04 0.0000000000000E+00 + 592 5.9100000000000E+00 9.9003117754248E-05 9.9007982778899E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 9.7392361877359E-05 9.7397157051231E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 9.5808044622450E-05 9.5812770945723E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 9.4249728078182E-05 9.4254386536774E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 9.2716981654615E-05 9.2721573220381E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 9.1209381959539E-05 9.1213907590474E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.9726512676983E-05 8.9730973317417E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.8267964447877E-05 8.8272361028669E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.6833334752613E-05 8.6837668191343E-05 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 + H 1.00 0 1 3 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/Pseudopotentials/H_GGA.psp8 b/Pseudopotentials/H_GGA.psp8 new file mode 100644 index 00000000..c3dc785c --- /dev/null +++ b/Pseudopotentials/H_GGA.psp8 @@ -0,0 +1,1859 @@ +H ONCVPSP-4.0.1 r_core= 1.14388 + 1.0000 1.0000 190817 zatom,zion,pspd + 8 11 0 4 600 0 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1.0806431783862E-04 1.0806987420769E-04 0.0000000000000E+00 + 583 5.8200000000000E+00 1.0629493332154E-04 1.0630040922515E-04 0.0000000000000E+00 + 584 5.8300000000000E+00 1.0455472383405E-04 1.0456012043278E-04 0.0000000000000E+00 + 585 5.8400000000000E+00 1.0284320496846E-04 1.0284852340625E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 1.0115990041752E-04 1.0116514182189E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 9.9504341837833E-05 9.9509507320166E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 9.7876068715684E-05 9.7881159371392E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 9.6274628235093E-05 9.6279645143884E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 9.4699575148067E-05 9.4704519374158E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 9.3150471647102E-05 9.3155344239438E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 9.1626887239943E-05 9.1631689232418E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 9.0128398626328E-05 9.0133131037996E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 8.8654589576883E-05 8.8659253412172E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 8.7205050814113E-05 8.7209647063032E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 8.5779379895428E-05 8.5783909533774E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 8.4377181098059E-05 8.4381645087617E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.2998065305984E-05 8.3002464594729E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.1641649898860E-05 8.1645985421152E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.0307558642709E-05 8.0311831319489E-05 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 + H 1.00 0 1 4 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/Pseudopotentials/O.psp8 b/Pseudopotentials/O.psp8 new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/Pseudopotentials/O.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 1.29195 1.47310 + 8.0000 6.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 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4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/Pseudopotentials/O_GGA.psp8 b/Pseudopotentials/O_GGA.psp8 new file mode 100644 index 00000000..9f5e268b --- /dev/null +++ b/Pseudopotentials/O_GGA.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-4.0.1 r_core= 1.29700 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4.5416416851779E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.4519949676663E-05 4.4524792689533E-05 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 + O 8.00 1 2 4 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 1.29195 -0.88057 5 8 8.98916 + 1 1.47310 -0.33187 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/Pseudopotentials/Si.psp8 b/Pseudopotentials/Si.psp8 new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/Pseudopotentials/Si.psp8 @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.0237207847988E+00 3.7427701812917E-01 + 1 0.0000000000000E+00 2.9456992400867E-13 -4.4412806765592E-12 + 2 1.0000000000000E-02 2.9609322907980E-02 -1.9314684904104E-02 + 3 2.0000000000000E-02 5.9205263038517E-02 -3.8607377407385E-02 + 4 3.0000000000000E-02 8.8774428110458E-02 -5.7856062570533E-02 + 5 4.0000000000000E-02 1.1830340688711E-01 -7.7038680625911E-02 + 6 5.0000000000000E-02 1.4777875982806E-01 -9.6133105183895E-02 + 7 6.0000000000000E-02 1.7718700989638E-01 -1.1511712218068E-01 + 8 7.0000000000000E-02 2.0651463357255E-01 -1.3396840980953E-01 + 9 8.0000000000000E-02 2.3574805212630E-01 -1.5266451967291E-01 + 10 9.0000000000000E-02 2.6487362319713E-01 -1.7118285938766E-01 + 11 1.0000000000000E-01 2.9387763273390E-01 -1.8950067686844E-01 + 12 1.1000000000000E-01 3.2274628734326E-01 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8.3115338362420E-13 + 590 5.8900000000000E+00 1.5758890622118E-03 1.5759262168764E-03 7.8576848105498E-13 + 591 5.9000000000000E+00 1.5538441270418E-03 1.5538807473456E-03 7.4286508278856E-13 + 592 5.9100000000000E+00 1.5321138067272E-03 1.5321499006708E-03 7.0230749450098E-13 + 593 5.9200000000000E+00 1.5106935073865E-03 1.5107290828459E-03 6.6396729328403E-13 + 594 5.9300000000000E+00 1.4895787039257E-03 1.4896137686543E-03 6.2772308715753E-13 + 595 5.9400000000000E+00 1.4687649389805E-03 1.4687995006112E-03 5.9346012793235E-13 + 596 5.9500000000000E+00 1.4482478218766E-03 1.4482818879235E-03 5.6106994665419E-13 + 597 5.9600000000000E+00 1.4280230275894E-03 1.4280566054500E-03 5.3044977719248E-13 + 598 5.9700000000000E+00 1.4080862957769E-03 1.4081193927338E-03 5.0150281963490E-13 + 599 5.9800000000000E+00 1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/Pseudopotentials/Ti.psp8 b/Pseudopotentials/Ti.psp8 new file mode 100644 index 00000000..9eda50b7 --- /dev/null +++ b/Pseudopotentials/Ti.psp8 @@ -0,0 +1,3071 @@ +Ti ONCVPSP-4.0.1 r_core= 2.47760 2.33374 2.27856 + 22.0000 12.0000 190817 zatom,zion,pspd + 8 2 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 1.9841871804698E+00 -1.3485599243227E-01 + 1 0.0000000000000E+00 -8.6664009302240E-12 -8.6870843851727E-11 + 2 1.0000000000000E-02 5.1858808980582E-02 4.7911631989352E-02 + 3 2.0000000000000E-02 1.0364091312250E-01 9.5639845666080E-02 + 4 3.0000000000000E-02 1.5526976056484E-01 1.4300210387284E-01 + 5 4.0000000000000E-02 2.0666910493778E-01 1.8981762739365E-01 + 6 5.0000000000000E-02 2.5776315694933E-01 2.3590826302351E-01 + 7 6.0000000000000E-02 3.0847673458758E-01 2.8109933861828E-01 + 8 7.0000000000000E-02 3.5873541148730E-01 3.2522050088689E-01 + 9 8.0000000000000E-02 4.0846566301823E-01 3.6810653177474E-01 + 10 9.0000000000000E-02 4.5759500966330E-01 4.0959813939529E-01 + 11 1.0000000000000E-01 5.0605215726772E-01 4.4954271959431E-01 + 12 1.1000000000000E-01 5.5376713375451E-01 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0.0000000000000E+00 + 600 5.9900000000000E+00 2.9384926045011E-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 2.46607 -2.30174 5 8 3.75809 + 1 2.32329 -1.42811 5 8 6.54321 + 2 2.26852 -0.15651 5 8 7.03480 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64387 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.13758 + 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/Pseudopotentials/psd_TM_Al.psp b/Pseudopotentials/psd_TM_Al.psp new file mode 100644 index 00000000..2e85733d --- 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0.0000000000000E+00 + 599 5.9800000000000E+00 2.5221824124747E-04 2.5223317560553E-04 0.0000000000000E+00 + 600 5.9900000000000E+00 2.4822049597501E-04 2.4823520805694E-04 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + C 6.00 1 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50533 5 8 6.97628 + 1 1.38975 -0.19424 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# 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/Pseudopotentials/psd_oncv_C_lda.pot b/Pseudopotentials/psd_oncv_C_lda.pot new file mode 100644 index 00000000..89545a1d --- /dev/null +++ b/Pseudopotentials/psd_oncv_C_lda.pot @@ -0,0 +1,9127 @@ +C ONCVPSP-3.2.3 r_core= 0.93752 1.00708 + 6.0000 4.0000 170515 zatom,zion,pspd + 8 2 1 4 1500 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 14.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 1.1722384783653E+02 4.3912365035180E+00 + 1 0.0000000000000E+00 -1.2934599602499E-07 3.9662844064647E-08 + 2 1.0000000000000E-02 5.0870545049818E-02 4.3951354003865E-02 + 3 2.0000000000000E-02 9.9501823866258E-02 8.8458053622106E-02 + 4 3.0000000000000E-02 1.4371640784980E-01 1.3405738103521E-01 + 5 4.0000000000000E-02 1.8145905201498E-01 1.8125094120203E-01 + 6 5.0000000000000E-02 2.1085409188771E-01 2.3048793686264E-01 + 7 6.0000000000000E-02 2.3025850157456E-01 2.8214975071018E-01 + 8 7.0000000000000E-02 2.3830932288806E-01 3.3653622254999E-01 + 9 8.0000000000000E-02 2.3396430475829E-01 3.9385396960131E-01 + 10 9.0000000000000E-02 2.1653474832772E-01 4.5420705022983E-01 + 11 1.0000000000000E-01 1.8570973261645E-01 5.1759021641354E-01 + 12 1.1000000000000E-01 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1.4820000000000E+01 4.6555252197533E-10 4.6556929176496E-10 0.0000000000000E+00 + 1484 1.4830000000000E+01 4.5903904203940E-10 4.5905558603316E-10 0.0000000000000E+00 + 1485 1.4840000000000E+01 4.5261715312093E-10 4.5263347437213E-10 0.0000000000000E+00 + 1486 1.4850000000000E+01 4.4628556028908E-10 4.4630166180951E-10 0.0000000000000E+00 + 1487 1.4860000000000E+01 4.4004298702198E-10 4.4005887178254E-10 0.0000000000000E+00 + 1488 1.4870000000000E+01 4.3388817494337E-10 4.3390384587458E-10 0.0000000000000E+00 + 1489 1.4880000000000E+01 4.2781988356305E-10 4.2783534355564E-10 0.0000000000000E+00 + 1490 1.4890000000000E+01 4.2183689002123E-10 4.2185214192663E-10 0.0000000000000E+00 + 1491 1.4900000000000E+01 4.1593798883659E-10 4.1595303546753E-10 0.0000000000000E+00 + 1492 1.4910000000000E+01 4.1012199165814E-10 4.1013683578913E-10 0.0000000000000E+00 + 1493 1.4920000000000E+01 4.0438772702067E-10 4.0440237138854E-10 0.0000000000000E+00 + 1494 1.4930000000000E+01 3.9873403802298E-10 3.9874848532735E-10 0.0000000000000E+00 + 1495 1.4940000000000E+01 3.9315978744934E-10 3.9317404035320E-10 0.0000000000000E+00 + 1496 1.4950000000000E+01 3.8766385406274E-10 3.8767791519295E-10 0.0000000000000E+00 + 1497 1.4960000000000E+01 3.8224513164212E-10 3.8225900358987E-10 0.0000000000000E+00 + 1498 1.4970000000000E+01 3.7690252967925E-10 3.7691621500055E-10 0.0000000000000E+00 + 1499 1.4980000000000E+01 3.7163497315361E-10 3.7164847436979E-10 0.0000000000000E+00 + 1500 1.4990000000000E+01 3.6644140231068E-10 3.6645472190883E-10 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.2.3 08/16/2016 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite E. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM ANE REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUEOPOTENTIAL ANE OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 0.93000 -0.50140 4 7 6.55000 + 1 1.00000 -0.19918 4 7 7.30000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93000 0.00000 +# +# VANEERBILT-KLEINMAN-BYLANEER PROJECTORs +# l, nproj, debl + 0 2 1.50000 + 1 2 1.50000 +# +# MOEEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG EERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRIE +# rlmax, drl + 15.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +ENE_PSP + +Begin PSICOEE8 +C ONCVPSP-3.2.3 r_core= 0.93752 1.00708 + 6.0000 4.0000 170515 zatom,zion,pspd + 8 2 1 4 1500 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 14.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 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+# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.2.3 08/16/2016 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite E. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL ANE OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 0.93000 -0.50140 4 7 6.55000 + 1 1.00000 -0.19918 4 7 7.30000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.93000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLADEER PROJECTORs +# l, nproj, debl + 0 2 1.50000 + 1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 15.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +ENE_PSI diff --git a/Pseudopotentials/psd_oncv_H-1.pot b/Pseudopotentials/psd_oncv_H-1.pot new file mode 100644 index 00000000..8cfcd218 --- /dev/null +++ b/Pseudopotentials/psd_oncv_H-1.pot @@ -0,0 +1,1859 @@ +H ONCVPSP-3.3.1 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0.0000000000000E+00 + 594 5.9300000000000E+00 9.5808645202972E-05 9.5813193680135E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 9.4250320017889E-05 9.4254803108201E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 9.2717565077799E-05 9.2721983719215E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 9.1209956988643E-05 9.1214312105707E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.9727079432550E-05 8.9731371936586E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.8268523044768E-05 8.8272753834068E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.6833885307547E-05 8.6838055267556E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + H 1.00 0 1 3 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23366 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/Pseudopotentials/psd_oncv_H.pot b/Pseudopotentials/psd_oncv_H.pot new file mode 100644 index 00000000..b7d545e7 --- /dev/null +++ b/Pseudopotentials/psd_oncv_H.pot @@ -0,0 +1,1859 @@ +H ONCVPSP-3.3.1 r_core= 1.15113 + 1.0000 1.0000 181022 zatom,zion,pspd + 8 2 0 4 600 0 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5.8200000000000E+00 1.1476640801186E-04 1.1477174169687E-04 0.0000000000000E+00 + 584 5.8300000000000E+00 1.1289671637733E-04 1.1290197341521E-04 0.0000000000000E+00 + 585 5.8400000000000E+00 1.1105775565377E-04 1.1106293714343E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 1.0924901611165E-04 1.0925412313628E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 1.0746999655205E-04 1.0747503017938E-04 0.0000000000000E+00 + 588 5.8700000000000E+00 1.0572020416659E-04 1.0572516544906E-04 0.0000000000000E+00 + 589 5.8800000000000E+00 1.0399915439551E-04 1.0400404437056E-04 0.0000000000000E+00 + 590 5.8900000000000E+00 1.0230637078830E-04 1.0231119047851E-04 0.0000000000000E+00 + 591 5.9000000000000E+00 1.0064138486664E-04 1.0064613527999E-04 0.0000000000000E+00 + 592 5.9100000000000E+00 9.9003735985569E-05 9.9008418115630E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 9.7392971214214E-05 9.7397586040348E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 9.5808645192565E-05 9.5813193680135E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 9.4250320007631E-05 9.4254803108201E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 9.2717565067688E-05 9.2721983719215E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 9.1209956978677E-05 9.1214312105707E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.9727079422726E-05 8.9731371936586E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.8268523035085E-05 8.8272753834068E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.6833885298002E-05 8.6838055267556E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + H 1.00 0 1 3 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23366 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/Pseudopotentials/psd_oncv_Li.pot b/Pseudopotentials/psd_oncv_Li.pot new file mode 100644 index 00000000..1f56fc90 --- /dev/null +++ b/Pseudopotentials/psd_oncv_Li.pot @@ -0,0 +1,2470 @@ +Li ONCVPSP-3.3.1 r_core= 2.01415 3.02155 + 3.0000 3.0000 171225 zatom,zion,pspd + 8 2 1 4 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2.5832894238534E-03 2.5832916829923E-03 0.0000000000000E+00 + 592 5.9100000000000E+00 2.5585766059558E-03 2.5585788329446E-03 0.0000000000000E+00 + 593 5.9200000000000E+00 2.5340883697883E-03 2.5340905651367E-03 0.0000000000000E+00 + 594 5.9300000000000E+00 2.5098228484912E-03 2.5098250127010E-03 0.0000000000000E+00 + 595 5.9400000000000E+00 2.4857781880947E-03 2.4857803216600E-03 0.0000000000000E+00 + 596 5.9500000000000E+00 2.4619525474723E-03 2.4619546508796E-03 0.0000000000000E+00 + 597 5.9600000000000E+00 2.4383440982940E-03 2.4383461720222E-03 0.0000000000000E+00 + 598 5.9700000000000E+00 2.4149510249799E-03 2.4149530695006E-03 0.0000000000000E+00 + 599 5.9800000000000E+00 2.3917715246481E-03 2.3917735404255E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 2.3688038070678E-03 2.3688057945589E-03 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite E. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Li 3.00 0 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.00000 -1.87794 4 8 6.00000 + 1 3.00000 0.10000 4 8 4.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.00000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.77222 + 1 2 0.75000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -2.00 2.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 2 +# nvcnf +# n l f + 1 + 1 0 2.00 +# + 2 + 1 0 2.00 + 2 1 1.00 +# + + +END_PSP diff --git a/Pseudopotentials/psd_oncv_N.pot b/Pseudopotentials/psd_oncv_N.pot new file mode 100644 index 00000000..8ee01930 --- /dev/null +++ b/Pseudopotentials/psd_oncv_N.pot @@ -0,0 +1,2464 @@ +N ONCVPSP-3.3.1 r_core= 1.60510 1.53031 + 7.0000 5.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 7.1189760403912E+00 1.0033398890710E+00 + 1 0.0000000000000E+00 4.2585712733967E-11 -1.9294615904997E-10 + 2 1.0000000000000E-02 8.6914272051891E-02 -3.8148756626366E-02 + 3 2.0000000000000E-02 1.7359947088499E-01 -7.6072070347601E-02 + 4 3.0000000000000E-02 2.5982720651986E-01 -1.1354525670945E-01 + 5 4.0000000000000E-02 3.4537045418939E-01 -1.5034514860629E-01 + 6 5.0000000000000E-02 4.3000423376761E-01 -1.8625085602257E-01 + 7 6.0000000000000E-02 5.1350628535460E-01 -2.2104452691501E-01 + 8 7.0000000000000E-02 5.9565773968488E-01 -2.5451210938535E-01 + 9 8.0000000000000E-02 6.7624378198414E-01 -2.8644411510059E-01 + 10 9.0000000000000E-02 7.5505430784770E-01 -3.1663638368204E-01 + 11 1.0000000000000E-01 8.3188456965481E-01 -3.4489084751081E-01 + 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0.0000000000000E+00 + 592 5.9100000000000E+00 1.1435225144630E-04 1.1435975461775E-04 0.0000000000000E+00 + 593 5.9200000000000E+00 1.1228603593687E-04 1.1229341261013E-04 0.0000000000000E+00 + 594 5.9300000000000E+00 1.1025783331475E-04 1.1026508566959E-04 0.0000000000000E+00 + 595 5.9400000000000E+00 1.0826692973192E-04 1.0827405990953E-04 0.0000000000000E+00 + 596 5.9500000000000E+00 1.0631262506246E-04 1.0631963516617E-04 0.0000000000000E+00 + 597 5.9600000000000E+00 1.0439423263171E-04 1.0440112472765E-04 0.0000000000000E+00 + 598 5.9700000000000E+00 1.0251107893760E-04 1.0251785505541E-04 0.0000000000000E+00 + 599 5.9800000000000E+00 1.0066250343060E-04 1.0066916556408E-04 0.0000000000000E+00 + 600 5.9900000000000E+00 9.8847858224716E-05 9.8854408332472E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + N 7.00 1 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.60510 -0.67703 5 8 8.23432 + 1 1.51217 -0.26614 5 8 9.22597 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.10894 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.24547 + 1 2 2.62189 +# +# 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/Pseudopotentials/psd_oncv_O.pot b/Pseudopotentials/psd_oncv_O.pot new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/Pseudopotentials/psd_oncv_O.pot @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 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5.9200000000000E+00 4.6925121786300E-05 4.6930058797768E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/Pseudopotentials/psd_oncv_Si.pot b/Pseudopotentials/psd_oncv_Si.pot new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/Pseudopotentials/psd_oncv_Si.pot @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.0237207847988E+00 3.7427701812917E-01 + 1 0.0000000000000E+00 2.9456992400867E-13 -4.4412806765592E-12 + 2 1.0000000000000E-02 2.9609322907980E-02 -1.9314684904104E-02 + 3 2.0000000000000E-02 5.9205263038517E-02 -3.8607377407385E-02 + 4 3.0000000000000E-02 8.8774428110458E-02 -5.7856062570533E-02 + 5 4.0000000000000E-02 1.1830340688711E-01 -7.7038680625911E-02 + 6 5.0000000000000E-02 1.4777875982806E-01 -9.6133105183895E-02 + 7 6.0000000000000E-02 1.7718700989638E-01 -1.1511712218068E-01 + 8 7.0000000000000E-02 2.0651463357255E-01 -1.3396840980953E-01 + 9 8.0000000000000E-02 2.3574805212630E-01 -1.5266451967291E-01 + 10 9.0000000000000E-02 2.6487362319713E-01 -1.7118285938766E-01 + 11 1.0000000000000E-01 2.9387763273390E-01 -1.8950067686844E-01 + 12 1.1000000000000E-01 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8.3115338362420E-13 + 590 5.8900000000000E+00 1.5758890622118E-03 1.5759262168764E-03 7.8576848105498E-13 + 591 5.9000000000000E+00 1.5538441270418E-03 1.5538807473456E-03 7.4286508278856E-13 + 592 5.9100000000000E+00 1.5321138067272E-03 1.5321499006708E-03 7.0230749450098E-13 + 593 5.9200000000000E+00 1.5106935073865E-03 1.5107290828459E-03 6.6396729328403E-13 + 594 5.9300000000000E+00 1.4895787039257E-03 1.4896137686543E-03 6.2772308715753E-13 + 595 5.9400000000000E+00 1.4687649389805E-03 1.4687995006112E-03 5.9346012793235E-13 + 596 5.9500000000000E+00 1.4482478218766E-03 1.4482818879235E-03 5.6106994665419E-13 + 597 5.9600000000000E+00 1.4280230275894E-03 1.4280566054500E-03 5.3044977719248E-13 + 598 5.9700000000000E+00 1.4080862957769E-03 1.4081193927338E-03 5.0150281963490E-13 + 599 5.9800000000000E+00 1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/Pseudopotentials/psd_oncv_Si_old.pot b/Pseudopotentials/psd_oncv_Si_old.pot new file mode 100644 index 00000000..76c1a113 --- /dev/null +++ b/Pseudopotentials/psd_oncv_Si_old.pot @@ -0,0 +1,2587 @@ +Si ONCVPSP-3.3.1 r_core= 2.01081 2.01081 2.70947 + 14.0000 12.0000 171225 zatom,zion,pspd + 8 2 2 4 500 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 4.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 -6.0026638345423E+00 -1.6732868177866E+00 + 1 0.0000000000000E+00 -1.9296231279498E-11 1.7473034130688E-10 + 2 1.0000000000000E-02 5.5164655313872E-02 -4.3383565003698E-02 + 3 2.0000000000000E-02 1.1024314389505E-01 -8.6602445020537E-02 + 4 3.0000000000000E-02 1.6514950722339E-01 -1.2949269441229E-01 + 5 4.0000000000000E-02 2.1979820241189E-01 -1.7189184123761E-01 + 6 5.0000000000000E-02 2.7410430804862E-01 -2.1363961164434E-01 + 7 6.0000000000000E-02 3.2798372768261E-01 -2.5457863943938E-01 + 8 7.0000000000000E-02 3.8135339019138E-01 -2.9455515610231E-01 + 9 8.0000000000000E-02 4.3413144628681E-01 -3.3341965668364E-01 + 10 9.0000000000000E-02 4.8623746044003E-01 -3.7102753724354E-01 + 11 1.0000000000000E-01 5.3759259753399E-01 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6.2215513101462E-03 6.2216287281543E-03 0.0000000000000E+00 + 495 4.9400000000000E+00 6.1317869124990E-03 6.1318632002037E-03 0.0000000000000E+00 + 496 4.9500000000000E+00 6.0433485954685E-03 6.0434237699481E-03 0.0000000000000E+00 + 497 4.9600000000000E+00 5.9562162914285E-03 5.9562903694959E-03 0.0000000000000E+00 + 498 4.9700000000000E+00 5.8703702429236E-03 5.8704432411307E-03 0.0000000000000E+00 + 499 4.9800000000000E+00 5.7857909978125E-03 5.7858629324540E-03 0.0000000000000E+00 + 500 4.9900000000000E+00 5.7024594044835E-03 5.7025302916015E-03 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite E. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 1 4 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.00000 -5.09839 5 9 7.00000 + 1 2.00000 -3.51325 5 10 8.00000 + 2 2.70000 0.10000 5 8 5.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.00000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.69839 + 1 2 3.36006 + 2 2 0.75000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -6.00 2.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 5.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 3 +# nvcnf +# n l f + 4 + 2 0 2.00 + 2 1 6.00 + 3 0 1.00 + 3 1 2.00 +# + 4 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 1.00 +# + 4 + 2 0 2.00 + 2 1 6.00 + 3 0 1.00 + 3 1 1.00 +# + + +END_PSP diff --git a/README.md b/README.md new file mode 100644 index 00000000..c6ebd5db --- /dev/null +++ b/README.md @@ -0,0 +1,76 @@ +## M-SPARC Usage +### (1) Brief: +Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). Its primary purpose is the rapid development and testing of new algorithms and methods within DFT. The main features of M-SPARC 1.0 include + +* Boundary conditions for crystals, surfaces, wires, and molecules. +* Calculation of ground state energy, atomic forces, and stress tensor. +* Unconstrained collinear magnetization via spin polarized calculations. +* Structural relaxation and molecular dynamics (MD). +* LDA and GGA exchange correlation functionals. +* ONCV and TM pseudopotentials in psp8 (ABINIT) format. + +### (2) Input files: +The required input files to run a simulation with M-SPARC are (with shared names) +(a) ".inpt" -- User options and parameters. +(b) ".ion" -- Atomic information. +A more detailed description of the input options can be found in the user manual loated in M-SPARC/docs. Examples of input files can be found in the directory M-SPARC/tests. In addition, M-SPARC requires pseudopotential files of psp8 format which can be generated by D. R. Hamann's open-source pseudopotential code [ONCVPSP](http://www.mat-simresearch.com/). Pseudopotential files are specified in the ".ion" file. + +### (3) Execution: +M-SPARC can be executed in matlab by calling the `msparc` function (which is located under src/ directory). It is required that the ".inpt" and ".ion" files are located in the same directory and share the same name. For example, to run a simulation with input files as "filename.inpt" and "filename.ion" in the src/ directory, use the following command: +``` +S = msparc('filename'); +``` +In many cases, we would not want to put the input files inside the src/ directory. In such cases, we need to provide the path to the input file name, without any extension. As an example, one can run a test located in M-SPARC/tests/MeshConvergence as follows. First go to src/ directory. Run a DC silicon system with mesh = 0.4 bohr by: + +``` +S = msparc('../tests/MeshConvergence/Si8-ONCV-0.4'); +``` +The result is printed to an output file named "Si8-ONCV-0.4.out", located in the same directory as the input files. If the file "Si8-ONCV-0.4.out" is already present, the result will be printed to "Si8-ONCV-0.4.out_1" instead. The max number of ".out" files allowed with the same name is 100. Once this number is reached, the result will instead overwrite the "Si8-ONCV-0.4.out" file. One can compare the result with the reference out file named "Si8-ONCV-0.4.refout". + +In the examples/ directory, we also provide a sample script file `run_examples.m`, which launches four example tests one by one. To run these examples, simply change directory to examples/ directory, and run +``` +run_examples +``` +Note that in this case, we're trying to call the `msparc` function from a different directory. This is achieved by using the MATLAB function `addpath` to add the src/ directory to search path. + +One can also run M-SPARC using the MATLAB parallel pool to parallelize over k-points and spin by providing a second argument, `parallel_switch`, when running M-SPARC: +``` +S = msparc('filename',parallel_switch); +``` +If `parallel_switch = 1`, M-SPARC will start using the parallel pool, and if `parallel_switch = 0`, M-SPARC will not use the parallel pool, which is the default. Only turn on parallel pool if k-points or spin are present. + +### (4) Output: + +Upon successful execution of the +``` +S = msparc(fname); +``` +command, an output structure is returned and stored in `S`. The structure `S` contains detailed information that can be useful for post-processing and debugging. Information such as the input parameters, densities, wavefunctions, eigenvalues, and all electronic ground-state properties calculated are stored in the output structure. + +Apart from the output structure returned, depending on the calculations performed, some output files will be created in the same location as the input files too. + +**Single point calculations** + +- `.out` file +The `.out` file contains general information about the test, including input parameters, SCF convergence progress, ground state properties and timing information. +- `.static` file +The `.static` file contains the atomic positions and atomic forces if the user chooses to print these information. + +**Structrual relaxation calculations** +- `.out` file +See above. +- `.geopt` file +The `.geopt` file contains the atomic positions and atomic forces for each relaxation step. This file is created only when the unit cell is fixed. For cell relaxation a `.cellopt` file is created instead. +- `.cellopt` file +The `.cellopt` file contains the cell information (lattice vectors, cell lengths, volume) and stresses for each relaxation step. Only created for cell relaxation. +- `.restart` file +The `.restart` file contains information necessary to perform a restarted structural relaxation calculation. + +**Molecular dynamics (MD) calculations** + +- `.out` file +See above. +- `.aimd` file +The `.aimd` file contains the atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature and total energy for each MD step. +- `.restart` file +The `.restart` file contains information necessary to perform a restarted MD calculation. diff --git a/doc/Manual.pdf b/doc/Manual.pdf new file mode 100644 index 00000000..c70dfb04 Binary files /dev/null and b/doc/Manual.pdf differ diff --git a/doc/Manual.tex b/doc/Manual.tex new file mode 100644 index 00000000..cecb779e --- /dev/null +++ b/doc/Manual.tex @@ -0,0 +1,3038 @@ +\documentclass[xcolor=dvipsnames,t]{beamer} +%\usepackage[utf8]{inputenc} +\usepackage{verbatim} % for comment +\usetheme{Madrid} +\usecolortheme{seahorse} +\usepackage{beamerouterthemesplit} + + +\title[] {M-SPARC \\ {\small User guide}} +\author{Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana} +\institute[] +{ +Material Physics \& Mechanics Group \\ +Georgia Institute of Technology +} + +\date{} +\setbeamertemplate{frametitle continuation}{} +\setbeamertemplate{navigation symbols}{} +\setbeamercolor{block title}{bg=Apricot!50,fg=black} +%\addtobeamertemplate{block begin}{\vskip -\smallskipamount}{} +%\addtobeamertemplate{block end}{}{\vskip -\smallskipamount} +\addtobeamertemplate{block begin}{\vspace*{-0.6pt}}{} +\addtobeamertemplate{block end}{}{\vspace*{-0.6pt}} +\hypersetup{colorlinks, +citecolor=violet, +linkcolor=blue, +menucolor=white, +anchorcolor=yellow +filecolor=pink, +} + + +\setbeamertemplate{footline}{ + \hbox{% + \begin{beamercolorbox}[wd=\paperwidth,ht=1ex,dp=1.5ex,leftskip=2ex,rightskip=2ex]{page footer}% + \usebeamerfont{title in head/foot}% + \insertshorttitle \hfill + \insertsection \hfill + \insertframenumber{} / \inserttotalframenumber + \end{beamercolorbox}}% +} + +% \setbeamertemplate{headline} [split theme] +% {% +% \begin{beamercolorbox}{section in head/foot} +% \vskip2pt\insertnavigation{\paperwidth}\vskip2pt +% \end{beamercolorbox}% +% } + +% \defbeamertemplate*{footline}{split theme} +% {% +% \leavevmode% +% \hbox{\begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm plus1fill,rightskip=.3cm]{section in head/foot}% +% \usebeamerfont{author in head/foot}\insertshortauthor +% \end{beamercolorbox}% +% \begin{beamercolorbox}[wd=.5\paperwidth,ht=2.5ex,dp=1.125ex,leftskip=.3cm,rightskip=.3cm plus1fil]{title in head/foot}% +% \usebeamerfont{title in head/foot}\insertshorttitle +% \end{beamercolorbox}}% +% \vskip0pt% +% } + + + +\let\otp\titlepage +\renewcommand{\titlepage}{\otp\addtocounter{framenumber}{-1}} + +\begin{document} + +%\frame{\titlepage} + +\begin{frame}[plain] + \titlepage +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Introduction}} \label{Introduction} +Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). Its primary purpose is the rapid development and testing of new algorithms and methods within DFT. The current features of M-SPARC include +\begin{itemize} + \item Boundary conditions for crystals, surfaces, wires, and molecules. + \item Calculation of ground state energy, atomic forces, and stress tensor. + \item Unconstrained collinear magnetization via spin polarized calculations. + \item Structural relaxation and molecular dynamics (MD). + \item LDA and GGA exchange correlation functionals. + \item ONCV and TM pseudopotentials in psp8 (ABINIT) format. +\end{itemize} +Additional details regarding the formulation and implementation of M-SPARC can be found in the accompanying paper. Please direct any questions and report any bugs to Prof.~Phanish Suryanarayana. + +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Input files}} \label{Inputfiles} +The required input files to run a simulation with M-SPARC are +\begin{itemize} + \item ``.inpt" file -- User options and parameters. + \item ``.ion" file -- Atomic information. +\end{itemize} +It is required that the ``.inpt" and ``.ion" files are located in the same directory and share the same name. A detailed description of the input options is provided in this document. Examples of input files can be found in the directory \texttt{M-SPARC/tests}. In addition, M-SPARC requires pseudopotential files of psp8 format which can be generated by D. R. Hamann's open-source pseudopotential code \href{http://www.mat-simresearch.com/}{ONCVPSP}. Pseudopotential files are specified in the ``.ion" file. +\end{frame} + + + +\begin{frame}[allowframebreaks,fragile]{\textbf{Execution}} \label{Execution} +M-SPARC can be executed in MATLAB by calling the \texttt{msparc} function (which is located under \texttt{src/} directory). It is required that the ``.inpt" and ``.ion" files are located in the same directory and share the same name. For example, to run a simulation with input files as ``filename.inpt" and ``filename.ion" in the \texttt{src/} directory, use the following command: +\begin{verbatim} +S = msparc(`filename'); +\end{verbatim} + +In many cases, we would not want to put the input files inside the \texttt{src/} directory. In such cases, we need to provide the path to the input file name, without any extension. As an example, one can run a test located in \texttt{M-SPARC/tests/MeshConvergence}. First go to \texttt{src/} directory. Run a DC silicon system with mesh = 0.4 bohr by: +\begin{verbatim} +S = msparc(`../tests/MeshConvergence/Si8-ONCV-0.4'); +\end{verbatim} +The result is printed to output file ``Si8-ONCV-0.4.out", located in the same directory as the input files. If the file ``Si8-ONCV-0.4.out" is already present, the result will be printed to ``Si8-ONCV-0.4.out\_1" instead. The max number of ``.out" files allowed with the same name is 100. Once this number is reached, the result will instead overwrite the ``Si8-ONCV-0.4.out" file. One can compare the result with the reference out file named ``Si8-ONCV-0.4.refout".\\~\\ + +In the \texttt{examples/} directory, we also provide a sample script file \texttt{run\_examples.m}, which launches four example tests one by one. To run these examples, simply change directory to \texttt{examples/} directory, and run: +\begin{verbatim} +run_examples +\end{verbatim} + +One can also run M-SPARC using the MATLAB parallel pool over k-points/spin by providing a second argument, \texttt{parallel\_switch}, when running M-SPARC: +\begin{verbatim} +S = msparc(`filename',parallel_switch); +\end{verbatim} +If \texttt{parallel\_switch = 1}, M-SPARC will start using the parallel pool, and if \texttt{parallel\_switch = 0}, M-SPARC will not use the parallel pool, which is the default. +\end{frame} + + +\begin{frame}[allowframebreaks,fragile]{\textbf{Output}} \label{Output} +Upon successful execution of the +%\begin{verbatim} +``\texttt{S = msparc(`filename');}" +%\end{verbatim} +command, an output structure is returned and stored in \texttt{S}. The structure \texttt{S} contains detailed information that can be useful for post-processing and debugging. Information such as the input parameters, densities, wavefunctions, eigenvalues, and all electronic ground-state properties calculated are stored in the output structure.\\ + +Apart from the output structure returned, depending on the calculations performed, some output files will be created in the same location as the input files too. \\ + +\textbf{Single point calculations} \\ +\begin{itemize} + \item ``.out" file -- Contains general information about the test, including input parameters, SCF convergence progress, ground state properties and timing information. + \item ``.static" file -- Contains the atomic positions and atomic forces if the user chooses to print these information.. +\end{itemize} + +\textbf{Structrual relaxation calculations} \\ +\begin{itemize} + \item ``.out" file -- See above. + \item ``.geopt" file -- Contains the atomic positions and atomic forces for each relaxation step. This file is created only when the unit cell is fixed. For cell relaxation a `.cellopt` file is created instead. + \item ``.cellopt" file -- Contains the cell information (lattice vectors, cell lengths, volume) and stresses for each relaxation step. Only created for cell relaxation. + \item ``.restart" file -- Contains information necessary to perform a restarted structural relaxation calculation. +\end{itemize} + +\textbf{Molecular dynamics (MD) calculations} \\ +\begin{itemize} + \item ``.out" file -- See above. + \item ``.aimd" file -- Contains the atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature and total energy for each MD step. + \item ``.restart" file -- Contains information necessary to perform a restarted MD calculation. +\end{itemize} + +\end{frame} + + +\begin{frame}[allowframebreaks]{\textbf{Input file options}} \label{Index} +\vspace{-2mm} +\begin{block}{System} +\hyperlink{CELL}{\texttt{CELL}} $\vert$ \hyperlink{LATVEC}{\texttt{LATVEC}} $\vert$ \hyperlink{FD_GRID}{\texttt{FD\_GRID}} $\vert$ \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}} $\vert$ \hyperlink{ECUT}{\texttt{ECUT}} $\vert$ \hyperlink{BC}{\texttt{BC}} $\vert$ \hyperlink{FD_ORDER}{\texttt{FD\_ORDER}} $\vert$ \hyperlink{EXCHANGE_CORRELATION}{\texttt{EXCHANGE\_CORRELATION}} $\vert$ \hyperlink{SPIN_TYP}{\texttt{SPIN\_TYP}} $\vert$ \hyperlink{KPOINT_GRID}{\texttt{KPOINT\_GRID}} $\vert$ \hyperlink{KPOINT_SHIFT}{\texttt{KPOINT\_SHIFT}} $\vert$ \hyperlink{ELEC_TEMP_TYPE}{\texttt{ELEC\_TEMP\_TYPE}} $\vert$ \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} $\vert$ \hyperlink{SMEARING}{\texttt{SMEARING}} $\vert$ \hyperlink{NSTATES}{\texttt{NSTATES}} \\ +\hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} $\vert$ \hyperlink{PSEUDO_POT}{\texttt{PSEUDO\_POT}} $\vert$ \hyperlink{N_TYPE_ATOM}{\texttt{N\_TYPE\_ATOM}} $\vert$ \hyperlink{COORD}{\texttt{COORD}} $\vert$ \hyperlink{COORD_FRAC}{\texttt{COORD\_FRAC}} $\vert$ \hyperlink{RELAX}{\texttt{RELAX}} $\vert$ \hyperlink{SPIN}{\texttt{SPIN}} +\end{block} + +\begin{block}{SCF} +\hyperlink{CHEB_DEGREE}{\texttt{CHEB\_DEGREE}} $\vert$ \hyperlink{RHO_TRIGGER}{\texttt{RHO\_TRIGGER}} $\vert$ \hyperlink{MAXIT_SCF}{\texttt{MAXIT\_SCF}} $\vert$ \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} $\vert$ \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}} $\vert$ \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}} $\vert$ \hyperlink{TOL_LANCZOS}{\texttt{TOL\_LANCZOS}} $\vert$ \hyperlink{MIXING_VARIABLE}{\texttt{MIXING\_VARIABLE}} $\vert$ \hyperlink{MIXING_HISTORY}{\texttt{MIXING\_HISTORY}} $\vert$ \hyperlink{MIXING_PARAMETER}{\texttt{MIXING\_PARAMETER}} $\vert$ \hyperlink{PULAY_FREQUENCY}{\texttt{PULAY\_FREQUENCY}} $\vert$ \hyperlink{PULAY_RESTART_FREQ}{\texttt{PULAY\_RESTART\_FREQ}} $\vert$ \hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}} $\vert$ \hyperlink{TOL_PRECOND}{\texttt{TOL\_PRECOND}} $\vert$ \hyperlink{PRECOND_KERKER_KTF}{\texttt{PRECOND\_KERKER\_KTF}} $\vert$ \hyperlink{PRECOND_KERKER_THRESH}{\texttt{PRECOND\_KERKER\_THRESH}} $\vert$ \hyperlink{PRECOND_RESTA_Q0}{\texttt{PRECOND\_RESTA\_Q0}} $\vert$ \hyperlink{PRECOND_RESTA_RS}{\texttt{PRECOND\_RESTA\_RS}} $\vert$ \hyperlink{PRECOND_FITPOW}{\texttt{PRECOND\_FITPOW}} +\end{block} + +\vspace{-2mm} +\begin{block}{Electrostatics} +\hyperlink{TOL_POISSON}{\texttt{TOL\_POISSON}} $\vert$ \hyperlink{TOL_PSEUDOCHARGE}{\texttt{TOL\_PSEUDOCHARGE}} $\vert$ \hyperlink{REFERENCE_CUTOFF}{\texttt{REFERENCE\_CUTOFF}} +\end{block} + +\vspace{-2mm} +\begin{block}{Stress calculation} +\hyperlink{CALC_STRESS}{\texttt{CALC\_STRESS}} $\vert$ \hyperlink{CALC_PRES}{\texttt{CALC\_PRES}} +\end{block} +\vspace{-2mm} + +\begin{block}{MD} +\hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} $\vert$ \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} $\vert$ \hyperlink{MD_NSTEP}{\texttt{MD\_NSTEP}} $\vert$ \hyperlink{MD_TIMESTEP}{\texttt{MD\_TIMESTEP}} $\vert$ \hyperlink{ION_TEMP}{\texttt{ION\_TEMP}} $\vert$ \hyperlink{ION_ELEC_EQT}{\texttt{ION\_ELEC\_EQT}} $\vert$ \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} +\end{block} +\vspace{-2mm} +\begin{block}{Structural relaxation} +\hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} $\vert$ \hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}} $\vert$ \hyperlink{RELAX_NITER}{\texttt{RELAX\_NITER}} $\vert$ \hyperlink{TOL_RELAX}{\texttt{TOL\_RELAX}} $\vert$ \hyperlink{TOL_RELAX_CELL}{\texttt{TOL\_RELAX\_CELL}} $\vert$ \hyperlink{RELAX_MAXDIAL}{\texttt{RELAX\_MAXDIAL}} $\vert$ \hyperlink{NLCG_SIGMA}{\texttt{NLCG\_SIGMA}} $\vert$ \hyperlink{L_HISTORY}{\texttt{L\_HISTORY}} $\vert$ \hyperlink{L_FINIT_STP}{\texttt{L\_FINIT\_STP}} $\vert$ \hyperlink{L_MAXMOV}{\texttt{L\_MAXMOV}} $\vert$ \hyperlink{L_AUTOSCALE}{\texttt{L\_AUTOSCALE}} $\vert$ \hyperlink{L_LINEOPT}{\texttt{L\_LINEOPT}} $\vert$ \hyperlink{L_ICURV}{\texttt{L\_ICURV}} $\vert$ \hyperlink{FIRE_DT}{\texttt{FIRE\_DT}} $\vert$ \hyperlink{FIRE_MASS}{\texttt{FIRE\_MASS}} $\vert$ \hyperlink{FIRE_MAXMOV}{\texttt{FIRE\_MAXMOV}} $\vert$ \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} +\end{block} + +\begin{block}{Print options} +\hyperlink{PRINT_ATOMS}{\texttt{PRINT\_ATOMS}} $\vert$ \hyperlink{PRINT_FORCES}{\texttt{PRINT\_FORCES}} $\vert$ \hyperlink{PRINT_MDOUT}{\texttt{PRINT\_MDOUT}} $\vert$ \hyperlink{PRINT_RELAXOUT}{\texttt{PRINT\_RELAXOUT}} $\vert$ \hyperlink{PRINT_RESTART}{\texttt{PRINT\_RESTART}} $\vert$ \hyperlink{PRINT_RESTART_FQ}{\texttt{PRINT\_RESTART\_FQ}} $\vert$ \hyperlink{PRINT_VELS}{\texttt{PRINT\_VELS}} $\vert$ \hyperlink{OUTPUT_FILE}{\texttt{OUTPUT\_FILE}} +\end{block} + + +\end{frame} + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{System} + +\begin{center} +\Huge \textbf{System: .inpt file} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CELL}} \label{CELL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{CELL}: 10.20 11.21 7.58 +\end{block} +\end{columns} +\begin{block}{Description} +A set of three whitespace delimited values specifying the cell lengths in the lattice vector (\hyperlink{LATVEC}{\texttt{LATVEC}}) directions, respectively. +\end{block} + +\begin{block}{Remark} +The values should not be separated by more than one white space character. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{LATVEC}} \label{LATVEC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double array +\end{block} + +\begin{block}{Default} +1.0 0.0 0.0\\ +0.0 1.0 0.0\\ +0.0 0.0 1.0\\ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{LATVEC}: \\ +0.5 0.5 0.0\\ +0.0 0.5 0.5\\ +0.5 0.0 0.5\\ +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three vectors in row major order specifying the lattice vectors of the simulation domain (\hyperlink{CELL}{\texttt{CELL}}). +\end{block} + +%\begin{block}{Remark} +%Lattice vectors need not be unit vectors. +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FD\_GRID}} \label{FD_GRID} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{FD\_GRID}: 26 26 30 +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three whitespace delimited values specifying the number of finite-difference intervals in the lattice vector (\hyperlink{LATVEC}{\texttt{LATVEC}}) directions, respectively. +\end{block} + +\begin{block}{Remark} +The convergence of results with respect to spatial discretization needs to be verified. \hyperlink{ECUT}{\texttt{ECUT}}, \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}}, \hyperlink{FD_GRID}{\texttt{FD\_GRID}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MESH\_SPACING}} \label{MESH_SPACING} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{MESH\_SPACING}: 0.4 +\end{block} +\end{columns} + +\begin{block}{Description} +Mesh spacing of the finite-difference grid. +\end{block} + +\begin{block}{Remark} +The exact mesh-size will be determined by the size of the domain. \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}}, \hyperlink{FD_GRID}{\texttt{FD\_GRID}}, \hyperlink{ECUT}{\texttt{ECUT}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ECUT}} \label{ECUT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha +\end{block} + +\begin{block}{Example} +\texttt{ECUT}: 30 +\end{block} +\end{columns} + +\begin{block}{Description} +Equivalent plane-wave energy cutoff, based on which \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}} will be automatically calculated. +\end{block} + +\begin{block}{Remark} +This is not exact, but rather an estimate. \hyperlink{ECUT}{\texttt{ECUT}}, \hyperlink{MESH_SPACING}{\texttt{MESH\_SPACING}}, \hyperlink{FD_GRID}{\texttt{FD\_GRID}} cannot be specified simultaneously. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{BC}} \label{BC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Character +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{BC}: \texttt{P D D} +\end{block} +\end{columns} + +\begin{block}{Description} +A set of three whitespace delimited characters specifying the boundary conditions in the lattice vector directions, respectively. \texttt{P} represents periodic boundary conditions and \texttt{D} represents Dirichlet boundary conditions. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FD\_ORDER}} \label{FD_ORDER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +12 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{FD\_ORDER}: 12 +\end{block} +\end{columns} + +\begin{block}{Description} +Order of the finite-difference approximation. +\end{block} + +\begin{block}{Remark} +Restricted to even integers since central finite-differences are employed. The default value of 12 has been found to be an efficient choice for most systems. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXCHANGE\_CORRELATION}} \label{EXCHANGE_CORRELATION} +\vspace*{-12pt} +\begin{columns} +\column{0.35\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +No Default +\end{block} + +\column{0.55\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{EXCHANGE\_CORRELATION}: \texttt{LDA\_PW} +\end{block} +\end{columns} + +\begin{block}{Description} +Choice of exchange-correlation functional. Options are \texttt{LDA\_PW} (Perdew-Wang LDA), \texttt{LDA\_PZ} (Purdew-Zunger LDA), and \texttt{GGA\_PBE} (PBE GGA). +\end{block} + +\begin{block}{Remark} +For spin-polarized calculation (\hyperlink{SPIN_TYP}{\texttt{SPIN\_TYP}} = 1), \texttt{LDA\_PZ} is not available. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SPIN\_TYP}} \label{SPIN_TYP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SPIN\_TYP}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +\texttt{SPIN\_TYP}: 0 performs spin unpolarized calculation. \\ +\texttt{SPIN\_TYP}: 1 performs unconstrained collinear spin-polarized calculation. +\end{block} + +\begin{block}{Remark} +\texttt{SPIN\_TYP} can only take values 0 and 1. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{KPOINT\_GRID}} \label{KPOINT_GRID} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer array +\end{block} + +\begin{block}{Default} + 1 1 1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{KPOINT\_GRID}: 2 3 4 +\end{block} +\end{columns} + +\begin{block}{Description} +Number of k-points in each direction of the Monkhorst-Pack grid for Brillouin zone integration. +\end{block} + +\begin{block}{Remark} +Time-reversal symmetry is assumed to hold. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{KPOINT\_SHIFT}} \label{KPOINT_SHIFT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double array +\end{block} + +\begin{block}{Default} + 0.0 0.0 0.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{KPOINT\_SHIFT}: 0.5 0.5 0.5 +\end{block} +\end{columns} + +\begin{block}{Description} +Shift of k-points in each direction of the k-point lattice. +\end{block} + +\begin{block}{Remark} +The shift is in reduced coordinates. The default zero shift corresponds to the Monkhorst-Pack grid. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ELEC\_TEMP\_TYPE}} \label{ELEC_TEMP_TYPE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +\texttt{gaussian} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ELEC\_TEMP\_TYPE}: \texttt{fd} +\end{block} +\end{columns} + +\begin{block}{Description} +Function used for the smearing (electronic temperature). Options are: \texttt{fermi-dirac} (or \texttt{fd}), \texttt{gaussian}. +\end{block} + +\begin{block}{Remark} +Use \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} or \hyperlink{SMEARING}{\texttt{SMEARING}} to set smearing value. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ELEC\_TEMP}} \label{ELEC_TEMP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1160.452 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Kelvin +\end{block} + +\begin{block}{Example} +\texttt{ELEC\_TEMP}: 315.773 +\end{block} +\end{columns} + +\begin{block}{Description} +Electronic temperature. +\end{block} + +\begin{block}{Remark} +This is equivalent to setting \hyperlink{SMEARING}{\texttt{SMEARING}} (0.001 Ha = 315.773 Kelvin). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SMEARING}} \label{SMEARING} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.003675 for \texttt{gaussian} \\ +0.007350 for \texttt{fermi-dirac} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha +\end{block} + +\begin{block}{Example} +\texttt{SMEARING}: 0.001 +\end{block} +\end{columns} + +\begin{block}{Description} +Value of smearing. +\end{block} + +\begin{block}{Remark} +Equivalent to setting \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} (0.001 Ha = 315.773 Kelvin). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NSTATES}} \label{NSTATES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +$N_e/2 \times 1.2 + 5$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NSTATES}: 24 +\end{block} +\end{columns} + +\begin{block}{Description} +The number of Kohn-Sham states/orbitals. +\end{block} + +\begin{block}{Remark} +This number should not be smaller than half of +the total number of valence electrons ($N_e$) in the system. Note that the number of additional states required increases with increasing values of \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}}/\hyperlink{SMEARING}{\texttt{SMEARING}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{System:ion} + +\begin{center} +\Huge \textbf{System: .ion file} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ATOM\_TYPE}} \label{ATOM_TYPE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ATOM\_TYPE: Fe} +\end{block} +\end{columns} + +\begin{block}{Description} +Atomic type symbol. +\end{block} + +\begin{block}{Remark} +The atomic type symbol can be attached with a number, e.g., Fe1 and Fe2. This feature is useful if one needs to provide two different pseudopotential files (\hyperlink{PSEUDO_POT}{\texttt{PSEUDO\_POT}}) for the same element. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PSEUDO\_POT}} \label{PSEUDO_POT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PSEUDO\_POT: ../psp/Fe.psp8} +\end{block} +\end{columns} + +\begin{block}{Description} +Path to the pseudopotential file. +\end{block} + +\begin{block}{Remark} +The default directory for the pseudopotential files is the same as the input files. For example, if a pseudopotential Fe.psp8 is put in the same directory as the input files, one can simply specify \texttt{PSEUDO\_POT: Fe.psp8}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{N\_TYPE\_ATOM}} \label{N_TYPE_ATOM} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{N\_TYPE\_ATOM: 2} +\end{block} +\end{columns} + +\begin{block}{Description} +The number of atoms of a \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} specified immediately before this variable. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the number of atoms for every type. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{COORD}} \label{COORD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{COORD: \\} +0.0 0.0 0.0 \\ +2.5 2.5 2.5 +\end{block} +\end{columns} + +\begin{block}{Description} +The Cartesian coordinates of atoms of a \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} specified before this variable. If the coordinates are outside the fundamental domain (see \hyperlink{CELL}{\texttt{CELL}} and \hyperlink{LATVEC}{\texttt{LATVEC}}) in the periodic directions (see \hyperlink{BC}{\texttt{BC}}), it will be automatically mapped back to the domain. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the coordinates for every \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}}. One can also specify the coordinates of the atoms using \hyperlink{COORD_FRAC}{\texttt{COORD\_FRAC}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{COORD\_FRAC}} \label{COORD_FRAC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +None +\end{block} + +\begin{block}{Example} +\texttt{COORD\_FRAC: \\} +0.5 0.5 0.0 \\ +0.0 0.5 0.5 +\end{block} +\end{columns} + +\begin{block}{Description} +The fractional coordinates of atoms of a \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}} specified before this variable. \texttt{COORD\_FRAC}$(i,j)$ $\times$ \hyperlink{CELL}{\texttt{CELL}}$(j)$, $(j = 1,2,3)$ gives the coordinate of the $i^{th}$ atom along the $j^{th}$ \hyperlink{LATVEC}{\texttt{LATVEC}} direction. If the coordinates are outside the fundamental domain (see \hyperlink{CELL}{\texttt{CELL}} and \hyperlink{LATVEC}{\texttt{LATVEC}}) in the periodic directions (see \hyperlink{BC}{\texttt{BC}}), it will be automatically mapped back to the domain. +\end{block} + +\begin{block}{Remark} +For a system with different types of atoms, one has to specify the coordinates for every \hyperlink{ATOM_TYPE}{\texttt{ATOM\_TYPE}}. One can also specify the coordinates of the atoms using \hyperlink{COORD}{\texttt{COORD}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX}} \label{RELAX} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 1 1 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX: \\} +1 0 1 \\ +0 1 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Atomic coordinate with the corresponding \texttt{RELAX} value 0 is held fixed during relaxation/MD. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SPIN}} \label{SPIN} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.0 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{SPIN: \\} +1.0 \\ +-1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the net initial spin on each atom for a spin-polarized calculation. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{SCF} + +\begin{center} +\Huge \textbf{SCF} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CHEB\_DEGREE}} \label{CHEB_DEGREE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +Automatically set. +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{CHEB\_DEGEE}: 25 +\end{block} +\end{columns} + +\begin{block}{Description} +Degree of polynomial used for Chebyshev filtering. +\end{block} + +\begin{block}{Remark} +For larger mesh-sizes, smaller values of \texttt{CHEB\_DEGREE} are generally more efficient, and vice-versa. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RHO\_TRIGGER}} \label{RHO_TRIGGER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +4 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RHO\_TRIGGER}: 5 +\end{block} +\end{columns} + +\begin{block}{Description} +The number of times Chebyshev filtering is repeated before updating the electron density in the very first SCF iteration. +\end{block} + +\begin{block}{Remark} +Values smaller than the default value of 4 can result in a significant increase in the number of SCF +iterations. Larger values can sometimes reduce the number of SCF iterations. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{{MAXIT\_SCF}}} \label{MAXIT_SCF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +100 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MAXIT\_SCF}: 50 +\end{block} +\end{columns} + +\begin{block}{Description} +Maximum number of SCF iterations. +\end{block} + +\begin{block}{Remark} +Larger values than the default of 100 may be required for highly inhomogeneous systems, particularly when small values of \hyperlink{SMEARING}{\texttt{SMEARING}}/\hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} are chosen. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_SCF}} \label{TOL_SCF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +Automatically set for $10^{-3}$ Ha/Bohr accuracy in force +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_SCF}: 1e-5 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the normalized residual of the effective potential or the electron density for convergence of the SCF iteration. +\end{block} + +\begin{block}{Remark} +Only one of \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}, \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}}, or \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}} can be specified. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SCF\_FORCE\_ACC}} \label{SCF_FORCE_ACC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha/Bohr +\end{block} + +\begin{block}{Example} +\texttt{SCF\_FORCE\_ACC}: 1e-4 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the atomic forces for convergence of the SCF iteration. +\end{block} + +\begin{block}{Remark} +Only one of \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}}, \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} or \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}} can be specified. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{SCF\_ENERGY\_ACC}} \label{SCF_ENERGY_ACC} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +None +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha/atom +\end{block} + +\begin{block}{Example} +\texttt{SCF\_ENERGY\_ACC}: 1e-5 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the free energy for the convergence of the SCF iteration. +\end{block} + +\begin{block}{Remark} +Only one of \hyperlink{SCF_ENERGY_ACC}{\texttt{SCF\_ENERGY\_ACC}}, \hyperlink{SCF_FORCE_ACC}{\texttt{SCF\_FORCE\_ACC}}, or \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} can be specified. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_LANCZOS}} \label{TOL_LANCZOS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1e-2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_LANCZOS}: 1e-3 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance within the Lanczos algorithm for calculating the extremal eigenvalues of the Hamiltonian, required as part of the CheFSI method. +\end{block} + +\begin{block}{Remark} +Typically, the Lanczos tolerance does not need to be very strict. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_VARIABLE}} \label{MIXING_VARIABLE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +\texttt{potential} +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_VARIABLE}: \texttt{density} +\end{block} +\end{columns} + +\begin{block}{Description} +This specifies whether potential or density mixing is performed in the SCF iteration. Available options are: \texttt{potential} and \texttt{density}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_HISTORY}} \label{MIXING_HISTORY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +7 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_HISTORY}: 40 +\end{block} +\end{columns} + +\begin{block}{Description} +The mixing history used in Pulay mixing. +\end{block} + +\begin{block}{Remark} +Too small values of \hyperlink{MIXING_HISTORY}{\texttt{MIXING\_HISTORY}} can result in poor SCF convergence. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PARAMETER}} \label{MIXING_PARAMETER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PARAMETER}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +The value of the relaxation parameter used in Pulay/simple mixing. +\end{block} + +\begin{block}{Remark} +Values larger than the default value of 0.3 can be used for insulating systems, whereas smaller values are generally required for metallic systems, particularly at small values of \hyperlink{SMEARING}{\texttt{SMEARING}} or \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PULAY\_FREQUENCY}} \label{PULAY_FREQUENCY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PULAY\_FREQUENCY}: 4 +\end{block} +\end{columns} + +\begin{block}{Description} +The frequency of Pulay mixing in Periodic Pulay. +\end{block} + +\begin{block}{Remark} +The default value of 1 corresponds to Pulay mixing. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PULAY\_RESTART\_FREQ}} \label{PULAY_RESTART_FREQ} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PULAY\_RESTART\_FREQ}: 4 +\end{block} +\end{columns} + +\begin{block}{Description} +The frequency for restarting the `Periodic Pulay' mixing. If set to 0, the restarted Pulay method is turned off. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MIXING\_PRECOND}} \label{MIXING_PRECOND} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +none +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MIXING\_PRECOND}: \texttt{kerker} +\end{block} +\end{columns} + +\begin{block}{Description} +This specifies the preconditioner used in the SCF iteration. Available options are: \texttt{none}, \texttt{kerker}, \texttt{resta} and \texttt{truncated\_kerker}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_PRECOND}} \label{TOL_PRECOND} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +$h^2\times0.001$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_PRECOND}: 1e-4 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the relative residual for the linear systems arising during the real-space preconditioning of the SCF. +\end{block} + +\begin{block}{Remark} +The linear systems do not need to be solved very accurately. $h$ is the mesh spacing. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_KERKER\_KTF}} \label{PRECOND_KERKER_KTF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.0 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +$\textrm{Bohr}^{-1}$ +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_KERKER\_KTF}: 0.8 +\end{block} +\end{columns} + +\begin{block}{Description} +The Thomas-Fermi screening length appearing in the \texttt{kerker} and \texttt{truncated\_kerker} preconditioners (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_KERKER\_THRESH}} \label{PRECOND_KERKER_THRESH} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.25 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_KERKER\_THRESH}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +The threshold for the \texttt{truncated\_kerker} preconditioner (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +\end{block} + +\begin{block}{Remark} +This threshold will be scaled by the \hyperlink{MIXING_PARAMETER}{\texttt{MIXING\_PARAMETER}}. If the threshold is set to 0, the \texttt{kerker} preconditioner is recovered. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_RESTA\_Q0}} \label{PRECOND_RESTA_Q0} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.36 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +$\textrm{Bohr}^{-1}$ +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_RESTA\_Q0}: 1.10 +\end{block} +\end{columns} + +\begin{block}{Description} +The Fermi-momentum-related quantity appearing in \texttt{resta} preconditioner (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_RESTA\_RS}} \label{PRECOND_RESTA_RS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +2.76 +\end{block} + +\column{0.5\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_RESTA\_RS}: 4.28 +\end{block} +\end{columns} + +\begin{block}{Description} +The screening length appearing in the \texttt{resta} preconditioner (\hyperlink{MIXING_PRECOND}{\texttt{MIXING\_PRECOND}}). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRECOND\_FITPOW}} \label{PRECOND_FITPOW} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRECOND\_FITPOW}: 3 +\end{block} +\end{columns} + +\begin{block}{Description} +Half of the highest degree of rational polynomials used for the real-space preconditioning of the SCF iteration. +\end{block} + +\begin{block}{Remark} +Currently this number cannot be larger than 5. Used only for the \texttt{resta} and \texttt{truncated\_kerker} preconditioners. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Electrostatics} + +\begin{center} +\Huge \textbf{Electrostatics} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_POISSON}} \label{TOL_POISSON} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +\hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}$\times 0.01$ +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_POISSON}: 1e-6 +\end{block} +\end{columns} + +\begin{block}{Description} +The tolerance on the norm of the relative residual for the Poisson equation. +\end{block} + +\begin{block}{Remark} +The tolerance for poisson solver should not be worse than \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}, otherwise it might seriously affect the convergence of the SCF iteration. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_PSEUDOCHARGE}} \label{TOL_PSEUDOCHARGE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +\hyperlink{TOL_SCF}{\texttt{TOL\_SCF}}$\times 0.01$ +\end{block} + +\column{0.45\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{TOL\_PSEUDOCHARGE}: 1e-6 +\end{block} +\end{columns} + +\begin{block}{Description} +The normalized error in the net enclosed charge for the pseudocharge density of each atom. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{REFERENCE\_CUTOFF}} \label{REFERENCE_CUTOFF} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.5 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{REFERENCE\_CUTOFF}: 1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The cutoff radius of the reference potential used for evaluating the electrostatic correction arising from overlapping pseudocharge densities. +\end{block} + +\begin{block}{Remark} +This number should be smaller than half the smallest interatomic distance. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Stress calculation} + +\begin{center} +\Huge \textbf{Stress calculation} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CALC\_STRESS}} \label{CALC_STRESS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{CALC\_STRESS}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for calculation of the Hellmann-Feynman stress tensor (in cartesian coordinates). +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{CALC\_PRES}} \label{CALC_PRES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{CALC\_PRES}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for calculation of the pressure. +\end{block} + +\begin{block}{Remark} +Pressure is directly calculated, without calculation of the stress tensor. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{MD} + +\begin{center} +\Huge \textbf{MD} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_FLAG}} \label{MD_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MD\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +MD simulations are performed if the flag is set to 1. +\end{block} + +\begin{block}{Remark} +\hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} and \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} both cannot be set to 1. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_METHOD}} \label{MD_METHOD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +NVE +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MD\_METHOD}: NVE +\end{block} +\end{columns} + +\begin{block}{Description} +Type of MD to be performed. +\end{block} + +\begin{block}{Remark} +Only NVE (microcanonical ensemble) is supported. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_NSTEP}} \label{MD_NSTEP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{MD\_NSTEP}: 100 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the number of MD steps. +\end{block} + +\begin{block}{Remark} +If MD\_NSTEP $= N$, the MD runs from $0$ to $(N-1) \times$ \hyperlink{MD_TIMESTEP}{\texttt{MD\_TIMESTEP}} fs. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{MD\_TIMESTEP}} \label{MD_TIMESTEP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Femtosecond +\end{block} + +\begin{block}{Example} +\texttt{MD\_TIMESTEP}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +MD time step. +\end{block} + +\begin{block}{Remark} +Total MD time is given by: \hyperlink{MD_TIMESTEP}{\texttt{MD\_TIMESTEP}} $\times$ \hyperlink{MD_NSTEP}{\texttt{MD\_NSTEP}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ION\_TEMP}} \label{ION_TEMP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +No Default +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Kelvin +\end{block} + +\begin{block}{Example} +\texttt{ION\_TEMP}: 315 +\end{block} +\end{columns} + +\begin{block}{Description} +Starting ionic temperature in MD, used to generate initial velocity distribution. +\end{block} + +\begin{block}{Remark} +Must be specified if \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is set to $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{ION\_ELEC\_EQT}} \label{ION_ELEC_EQT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{ION\_ELEC\_EQT}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag that determines whether the \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} will be set equal to \hyperlink{ION_TEMP}{\texttt{ION\_TEMP}} during MD. +\end{block} + +\begin{block}{Remark} +If the flag is set to 0, the values of \hyperlink{ELEC_TEMP}{\texttt{ELEC\_TEMP}} and \hyperlink{ION_TEMP}{\texttt{ION\_TEMP}} need to be identical. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RESTART\_FLAG}} \label{RESTART_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RESTART\_FLAG}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for restarting molecular dynamics and structural relaxation. +\end{block} + +\begin{block}{Remark} +Restarts from the previous configuration which is stored in a .restart file. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Structural relaxation} + +\begin{center} +\Huge \textbf{Structural relaxation} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_FLAG}} \label{RELAX_FLAG} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_FLAG}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for performing structural relaxation. $0$ means no structural relaxation. $1$ represents relaxation of atom positions. $2$ represents optimization of volume with the fractional coordinates of the atoms fixed. +\end{block} + +\begin{block}{Remark} +This flag should not be specified if \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is set to $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_METHOD}} \label{RELAX_METHOD} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +LBFGS +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_METHOD}: NLCG +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the algorithm for structural relaxation. The choices are `LBFGS' (limited-memory BFGS), `NLCG' (Non-linear conjugate gradient), and `FIRE' (Fast inertial relaxation engine). +\end{block} + +\begin{block}{Remark} +LBFGS is typically the best choice. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_NITER}} \label{RELAX_NITER} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +100 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_NITER}: 25 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the maximum number of iterations for the structural relaxation (\hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}}). +\end{block} + +\begin{block}{Remark} +If \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} is set to $1$, then relaxation will restart from the last atomic configuration and run for maximum of \hyperlink{RELAX_NITER}{\texttt{RELAX\_NITER}} iterations. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_RELAX}} \label{TOL_RELAX} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +5e-4 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Ha/Bohr +\end{block} + +\begin{block}{Example} +\texttt{TOL\_RELAX}: 1e-3 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the tolerance for termination of the structural relaxation. The tolerance is defined on the maximum force component (in absolute sense) over all atoms. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{TOL\_RELAX\_CELL}} \label{TOL_RELAX_CELL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1e-2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +GPa +\end{block} + +\begin{block}{Example} +\texttt{TOL\_RELAX}: 1e-3 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the tolerance for termination of the cell relaxation. The tolerance is defined on the maximum principle stress component. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_MAXDIAL}} \label{RELAX_MAXDIAL} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_MAXDIAL}: 1.4 +\end{block} +\end{columns} + +\begin{block}{Description} +The maximum scaling of the volume allowed with respect to the initial volume defined by \hyperlink{CELL}{\texttt{CELL}} and \hyperlink{LATVEC}{\texttt{LATVEC}}. This will determine the upper-bound and lower-bound in the bisection method (Brent's method) for the volume optimization. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NLCG\_SIGMA}} \label{NLCG_SIGMA} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.5 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NLCG\_SIGMA}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Parameter in the secant method used to control the step length in NLCG (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_HISTORY}} \label{L_HISTORY} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +20 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_HISTORY}: 15 +\end{block} +\end{columns} + +\begin{block}{Description} +Size of history in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_FINIT\_STP}} \label{L_FINIT_STP} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +5e-3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{L\_FINIT\_STP}: 0.01 +\end{block} +\end{columns} + +\begin{block}{Description} +Step length for line optimizer in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_MAXMOV}} \label{L_MAXMOV} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{L\_MAXMOV}: 1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +The maximum allowed step size in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_AUTOSCALE}} \label{L_AUTOSCALE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_AUTOSCALE}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for automatically determining the inverse curvature that is used to determine the direction for next iteration in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_LINEOPT}} \label{L_LINEOPT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_LINEOPT}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for atomic force based line minimization in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Required only if \hyperlink{L_AUTOSCALE}{\texttt{L\_AUTOSCALE}} is $0$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{L\_ICURV}} \label{L_ICURV} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{L\_ICURV}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +Initial inverse curvature, used to construct the inverse Hessian matrix in LBFGS (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Needed only if \hyperlink{L_AUTOSCALE}{\texttt{L\_AUTOSCALE}} is $0$. Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FIRE\_DT}} \label{FIRE_DT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Femto second +\end{block} + +\begin{block}{Example} +\texttt{FIRE\_DT}: 0.1 +\end{block} +\end{columns} + +\begin{block}{Description} +Time step used in FIRE (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FIRE\_MASS}} \label{FIRE_MASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +1.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Atomic mass unit +\end{block} + +\begin{block}{Example} +\texttt{FIRE\_MASS}: 2.5 +\end{block} +\end{columns} + +\begin{block}{Description} +Pseudomass used in FIRE (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{FIRE\_MAXMOV}} \label{FIRE_MAXMOV} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.2 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +Bohr +\end{block} + +\begin{block}{Example} +\texttt{FIRE\_MAXMOV}: 1.0 +\end{block} +\end{columns} + +\begin{block}{Description} +Maximum movement for any atom in FIRE (\hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}}). +\end{block} + +\begin{block}{Remark} +Default value works well in most cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks,c]{} \label{Print options} + +\begin{center} +\Huge \textbf{Print options} +\end{center} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_ATOMS}} \label{PRINT_ATOMS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_ATOMS}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing the atomic positions. For ground-state calculations, atom positions are printed to a `.static' output file. For structural relaxation calculations, atom positions are printed to a `.geopt' file. For MD calculations, atom positions are printed to a `.aimd' file. +\end{block} + + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_FORCES}} \label{PRINT_FORCES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_FORCES}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing the atomic forces. For ground-state calculations, forces are printed to a `.static' output file. For structural relaxation calculations, forces are printed to a `.geopt' file. For MD calculations, forces are printed to a `.aimd' file. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_MDOUT}} \label{PRINT_MDOUT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_MDOUT}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for printing the the MD output into the .aimd file. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_RELAXOUT}} \label{PRINT_RELAXOUT} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_RELAXOUT}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for printing the structural relaxation data in a .geopt file. +\end{block} + +\begin{block}{Remark} +Required only if \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} is set to $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_RESTART}} \label{PRINT_RESTART} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_RESTART}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for writing the .restart file, used to restart MD and structural relaxation simulations. +\end{block} + +\begin{block}{Remark} +Relevant only if either \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is $1$ or \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} is $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_RESTART\_FQ}} \label{PRINT_RESTART_FQ} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_RESTART\_FQ}: 10 +\end{block} +\end{columns} + +\begin{block}{Description} +Frequency at which .restart file is written in MD and structural optimization simulations. +\end{block} + +\begin{block}{Remark} +Relevant only if either \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is $1$ or \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}} is $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{PRINT\_VELS}} \label{PRINT_VELS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +0 or 1 +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{PRINT\_VELS}: 0 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag for printing the ion velocities in an MD simulation into the .aimd file. +\end{block} + +\begin{block}{Remark} +Relevant only if \hyperlink{MD_FLAG}{\texttt{MD\_FLAG}} is set to $1$. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{OUTPUT\_FILE}} \label{OUTPUT_FILE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +String +\end{block} + +\begin{block}{Default} +Same as the input file name +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{OUTPUT\_FILE}: myfname +\end{block} +\end{columns} + +\begin{block}{Description} +The name of the output files. The output files are attached with a suffix (`.out',`.static',`.geopt' and `.aimd'). +\end{block} + +\begin{block}{Remark} +If an output file with the same name already exist, the results will be written to a file with a number attached, e.g., `myfname.out\_1'. The maximum number of output files with the same name allowed is 100. After that the output files will be overwritten in succession. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +\begin{frame}[allowframebreaks]{\textbf{Acknowledgments}} \label{Acknowledgments} +The work was supported by the grant DE-SC0019410 funded by the U.S. Department of Energy, Office of Science. Initial development efforts were supported by the grants 1333500 and 1553212 funded by the U.S. National Science Foundation. +\end{frame} + + + + + + +\end{document} + diff --git a/examples/BaTiO3.inpt b/examples/BaTiO3.inpt new file mode 100644 index 00000000..6e2001d5 --- /dev/null +++ b/examples/BaTiO3.inpt @@ -0,0 +1,11 @@ +# Test: BaTiO3 # +CELL: 7.63 7.63 7.63 +FD_GRID: 15 15 15 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-5 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/examples/BaTiO3.ion b/examples/BaTiO3.ion new file mode 100644 index 00000000..cbeba8ac --- /dev/null +++ b/examples/BaTiO3.ion @@ -0,0 +1,44 @@ +#========================= +# 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: ../Pseudopotentials/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: ../Pseudopotentials/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: ../Pseudopotentials/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 + +#0 0.5 0.5 +#0.5 0 0.5 +#0.5 0.5 0 + diff --git a/examples/BaTiO3.reflog b/examples/BaTiO3.reflog new file mode 100644 index 00000000..d8e1e7db --- /dev/null +++ b/examples/BaTiO3.reflog @@ -0,0 +1,313 @@ + + Reading .inpt file ... + + + +# $ cat BaTiO3.inpt +# Test: BaTiO3 # +CELL: 7.63 7.63 7.63 +FD_GRID: 15 15 15 +BC: P P P +EXCHANGE_CORRELATION: LDA_PZ +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-5 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + +<\INPT> + + Reading .ion file ... + Number of atom types : 3 + Total number of atoms: 5 + Default atomic mass for Ba is 137.327000 + Default atomic mass for Ti is 47.867000 + Default atomic mass for O is 15.999400 + pseudo_dir # 1 = ../Pseudopotentials/Ba.psp8 + pseudo_dir # 2 = ../Pseudopotentials/Ti.psp8 + pseudo_dir # 3 = ../Pseudopotentials/O.psp8 + + COORD: + 7.540463013371621 7.248833728543416 7.518607464589964 + 3.725768164762889 3.878328962888697 3.426961342823767 + 4.052740031589397 7.190115020153727 3.856885000727702 + 7.090600941523509 3.476460666072041 3.727807248988862 + 3.601707961096307 3.648353082729004 0.199860166191001 + + kpoint grid before symmetry: + 0 0 0 + + kpoint grid after symmetry: + 0 0 0 + +## Chebyshev polynomial degree not provided, finding npl ... +## Based on the mesh size, npl is set to: 17 +## Number of states not provided, finding Nev ... +## Based on the number of electrons, Nev is set to: 29 +## Poisson tolerance not provided, choosing poisson_tol ... +## poisson_tol is set to: 1.000e-07 + Creating differentiation matrices ... + Done. (0.064 sec) + + Estimated memory usage: + Total: 12.41 MB + orbitals : 2.99 MB + sparse matrices : 8.70 MB + global-size vectors : 369.14 kB + mixing histories : 369.14 kB + + Finding rb for Ba ... + rb = {3.561 3.561 3.561}, int_b = -9.999921525074964, err_rb = 7.847e-05 + rb = {4.069 4.069 4.069}, int_b = -10.000061099168041, err_rb = 6.110e-05 + rb = {4.578 4.578 4.578}, int_b = -10.000021197682786, err_rb = 2.120e-05 + rb = {5.087 5.087 5.087}, int_b = -10.000016308813512, err_rb = 1.631e-05 + rb = {5.595 5.595 5.595}, int_b = -10.000011153740992, err_rb = 1.115e-05 + rb = {6.104 6.104 6.104}, int_b = -9.999998575103312, err_rb = 1.425e-06 + rb = {6.104 6.104 6.104} + Finding rb for Ti ... + rb = {3.052 3.052 3.052}, int_b = -11.999990899677675, err_rb = 9.100e-06 + rb = {3.052 3.052 3.052} + Finding rb for O ... + rb = {2.035 2.035 2.035}, int_b = -5.996295496021606, err_rb = 3.705e-03 + rb = {2.543 2.543 2.543}, int_b = -6.000228753767169, err_rb = 2.288e-04 + rb = {3.052 3.052 3.052}, int_b = -6.000040176728949, err_rb = 4.018e-05 + rb = {3.561 3.561 3.561}, int_b = -6.000040176728949, err_rb = 4.018e-05 + rb = {4.069 4.069 4.069}, int_b = -6.000026031623906, err_rb = 2.603e-05 + rb = {4.578 4.578 4.578}, int_b = -6.000018149058158, err_rb = 1.815e-05 + rb = {5.087 5.087 5.087}, int_b = -6.000016275978431, err_rb = 1.628e-05 + rb = {5.595 5.595 5.595}, int_b = -6.000012360409576, err_rb = 1.236e-05 + rb = {6.104 6.104 6.104}, int_b = -5.999998407764163, err_rb = 1.592e-06 + rb = {6.104 6.104 6.104} + + ############################################################### + Relaxation step number: 1 + + Starting pseudocharge generation and self energy calculation... + Integration b = 39.999320267883 + + Integration b_ref = 40.000058593117 + + **************************************** + * Eself_ref = 588.612037 * + **************************************** + Done. (0.100750 s) + Time for b calculation: 0.110 seconds. + + Starting calculating nonlocal projectors ... + Done. (0.100220 s) + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Starting SCF iteration... + AAR converged to a relative residual of 1.47079e-08 in 31 iterations. + Poisson problem took 0.033329s + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 1 + ============================================= + Fermi energy = 1.026521 + This SCF iteration took 0.244 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 2 + ============================================= + Fermi energy = 0.185457 + This SCF iteration took 0.129 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 3 + ============================================= + Fermi energy = 0.115219 + This SCF iteration took 0.107 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 4 + ============================================= + Fermi energy = 0.114580 + AAR converged to a relative residual of 6.02685e-08 in 25 iterations. + Poisson problem took 0.013953s + Escc = 4.19715058 + Etot = -130.89166534 + Eatom = -26.17833307 + Error in SCF iteration: 2.1656e-01 + This SCF iteration took 0.157 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 2 + ========================= + Fermi energy = 0.236607 + AAR converged to a relative residual of 6.34624e-08 in 25 iterations. + Poisson problem took 0.008918s + Escc = 0.02865658 + Etot = -131.84904641 + Eatom = -26.36980928 + Error in SCF iteration: 4.8907e-02 + This SCF iteration took 0.127 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 3 + ========================= + Fermi energy = 0.221328 + AAR converged to a relative residual of 1.5456e-08 in 25 iterations. + Poisson problem took 0.010156s + Escc = -0.09452642 + Etot = -131.87532837 + Eatom = -26.37506567 + Error in SCF iteration: 2.4928e-02 + This SCF iteration took 0.131 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 4 + ========================= + Fermi energy = 0.230019 + AAR converged to a relative residual of 6.56507e-09 in 25 iterations. + Poisson problem took 0.012736s + Escc = 0.09583663 + Etot = -131.88135595 + Eatom = -26.37627119 + Error in SCF iteration: 1.6272e-02 + This SCF iteration took 0.139 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 5 + ========================= + Fermi energy = 0.228293 + AAR converged to a relative residual of 9.34526e-08 in 22 iterations. + Poisson problem took 0.008703s + Escc = -0.02050820 + Etot = -131.88643419 + Eatom = -26.37728684 + Error in SCF iteration: 3.0722e-03 + This SCF iteration took 0.145 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 6 + ========================= + Fermi energy = 0.229349 + AAR converged to a relative residual of 1.80014e-08 in 19 iterations. + Poisson problem took 0.007452s + Escc = -0.01149918 + Etot = -131.88655729 + Eatom = -26.37731146 + Error in SCF iteration: 1.1704e-03 + This SCF iteration took 0.127 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 7 + ========================= + Fermi energy = 0.229376 + AAR converged to a relative residual of 9.93279e-08 in 17 iterations. + Poisson problem took 0.006268s + Escc = 0.01069114 + Etot = -131.88656945 + Eatom = -26.37731389 + Error in SCF iteration: 4.3965e-04 + This SCF iteration took 0.128 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 8 + ========================= + Fermi energy = 0.229499 + AAR converged to a relative residual of 9.53422e-08 in 13 iterations. + Poisson problem took 0.005107s + Escc = -0.00219341 + Etot = -131.88657110 + Eatom = -26.37731422 + Error in SCF iteration: 2.2970e-04 + This SCF iteration took 0.123 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 9 + ========================= + Fermi energy = 0.229402 + AAR converged to a relative residual of 8.94423e-08 in 13 iterations. + Poisson problem took 0.005329s + Escc = -0.00204897 + Etot = -131.88657236 + Eatom = -26.37731447 + Error in SCF iteration: 1.3206e-04 + This SCF iteration took 0.124 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 10 + ========================= + Fermi energy = 0.229397 + AAR converged to a relative residual of 4.18046e-08 in 13 iterations. + Poisson problem took 0.005286s + Escc = 0.00067438 + Etot = -131.88657206 + Eatom = -26.37731441 + Error in SCF iteration: 3.4174e-05 + This SCF iteration took 0.124 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 11 + ========================= + Fermi energy = 0.229397 + AAR converged to a relative residual of 1.35098e-08 in 13 iterations. + Poisson problem took 0.005585s + Escc = -0.00025269 + Etot = -131.88657250 + Eatom = -26.37731450 + Error in SCF iteration: 1.3215e-05 + This SCF iteration took 0.124 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 12 + ========================= + Fermi energy = 0.229397 + AAR converged to a relative residual of 3.33071e-09 in 13 iterations. + Poisson problem took 0.005249s + Escc = -0.00002304 + Etot = -131.88657235 + Eatom = -26.37731447 + Error in SCF iteration: 1.2706e-06 + This SCF iteration took 0.122 s. + + + Finished SCF iteration in 12 steps! + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + ********************************************************** + * Energy per unit cell = -131.886572345 Ha. * + * Energy per atom = -26.377314469 Ha. * + ********************************************************** + + Starting atomic force calculation ... + local force calculation: 0.127 s + *********************************************************** + * Atomic Force * + *********************************************************** + Drift free forces (Ha/Bohr): + 0.002949397730739 -0.069480091917209 -0.176982421133567 + 0.106587984961503 0.130222142559184 -0.281070874728238 + -0.061964068165232 0.243780457912813 -0.429316996200704 + -0.198922472527671 -0.641036343243366 0.539548550100714 + 0.151349158000660 0.336513834688578 0.347821741961794 + + Max magnitude of forces (Ha/Bohr): 0.861168033168400 + + + Time for calculating forces: 0.164726 s. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Final atomic positions (Cartesian) are as follows: + 7.540463 7.248834 7.518607 + 3.725768 3.878329 3.426961 + 4.052740 7.190115 3.856885 + 7.090601 3.476461 3.727807 + 3.601708 3.648353 0.199860 + + Run-time of the program: 2.848134 seconds diff --git a/examples/BaTiO3.refout b/examples/BaTiO3.refout new file mode 100644 index 00000000..f65ad3eb --- /dev/null +++ b/examples/BaTiO3.refout @@ -0,0 +1,108 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 20-Dec-2019 Start time: 13:53:33 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.630000 7.630000 7.630000 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 17 +NSTATES: 29 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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 +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.508667 (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 : ../Pseudopotentials/Ba.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 : ../Pseudopotentials/Ti.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 3.05 3.05 3.05 +Number of atoms of type 2 : 1 +Atom type 3 (valence electrons) : O 6 +Pseudopotential : ../Pseudopotentials/O.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 -2.6178333067E+01 2.166E-01 0.479 +2 -2.6369809283E+01 4.891E-02 0.157 +3 -2.6375065674E+01 2.493E-02 0.127 +4 -2.6376271190E+01 1.627E-02 0.131 +5 -2.6377286838E+01 3.072E-03 0.139 +6 -2.6377311458E+01 1.170E-03 0.145 +7 -2.6377313890E+01 4.396E-04 0.127 +8 -2.6377314220E+01 2.297E-04 0.128 +9 -2.6377314472E+01 1.321E-04 0.123 +10 -2.6377314413E+01 3.417E-05 0.124 +11 -2.6377314500E+01 1.322E-05 0.124 +12 -2.6377314469E+01 1.271E-06 0.124 +Total number of SCF: 12 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.6377314469E+01 (Ha/atom) +Total free energy : -1.3188657235E+02 (Ha) +Band structure energy : -1.1200032124E+01 (Ha) +Exchange correlation energy : -2.1484725013E+01 (Ha) +Self and correction energy : -2.0340707365E+02 (Ha) +Entropy*kb*T : -1.2911789235E-05 (Ha) +Fermi level : 2.2939659731E-01 (Ha) +Average force : 4.7671471023E-01 (Ha/Bohr) +Maximum force : 8.6116803317E-01 (Ha/Bohr) +Time for force calculation : 0.165 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 2.848 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/examples/BaTiO3.refstatic b/examples/BaTiO3.refstatic new file mode 100644 index 00000000..6257de6a --- /dev/null +++ b/examples/BaTiO3.refstatic @@ -0,0 +1,15 @@ +*************************************************************************** + 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): + 0.0029493977 -0.0694800919 -0.1769824211 + 0.1065879850 0.1302221426 -0.2810708747 + -0.0619640682 0.2437804579 -0.4293169962 + -0.1989224725 -0.6410363432 0.5395485501 + 0.1513491580 0.3365138347 0.3478217420 diff --git a/examples/H2O_sheet.inpt b/examples/H2O_sheet.inpt new file mode 100644 index 00000000..7040877f --- /dev/null +++ b/examples/H2O_sheet.inpt @@ -0,0 +1,17 @@ +# Test: H2O sheet in x,y plane # +CELL: 5.67 5.67 18.90 +FD_GRID: 12 12 38 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: fd +SMEARING: 0.003674932 +TOL_SCF: 1e-4 +TOL_PSEUDOCHARGE: 1e-5 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +NSTATES: 8 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/examples/H2O_sheet.ion b/examples/H2O_sheet.ion new file mode 100644 index 00000000..035854e2 --- /dev/null +++ b/examples/H2O_sheet.ion @@ -0,0 +1,29 @@ +#========================= +# 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: H # atom type +PSEUDO_POT: ../Pseudopotentials/H_GGA.psp8 +N_TYPE_ATOM: 2 # number of atoms of this type +COORD: # coordinates follows + 4.265111864110533 2.834589187490385 10.556010134214192 + 1.404066510870237 2.834589187490385 10.556010134214192 + +ATOM_TYPE: O # atom type +PSEUDO_POT: ../Pseudopotentials/O_GGA.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows + 2.834589187490385 2.834589187490385 9.448630624967949 + diff --git a/examples/H2O_sheet.reflog b/examples/H2O_sheet.reflog new file mode 100644 index 00000000..d45b989a --- /dev/null +++ b/examples/H2O_sheet.reflog @@ -0,0 +1,265 @@ + + Reading .inpt file ... + + + +# $ cat H2O_sheet.inpt +# Test: H2O sheet in x,y plane # +CELL: 5.67 5.67 18.90 +FD_GRID: 12 12 38 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: fd +SMEARING: 0.003674932 +TOL_SCF: 1e-4 +TOL_PSEUDOCHARGE: 1e-5 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +NSTATES: 8 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + +<\INPT> + +Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! + Reading .ion file ... + Number of atom types : 2 + Total number of atoms: 3 + Default atomic mass for H is 1.007975 + Default atomic mass for O is 15.999400 + pseudo_dir # 1 = ../Pseudopotentials/H_GGA.psp8 + pseudo_dir # 2 = ../Pseudopotentials/O_GGA.psp8 + + COORD: + 4.265111864110533 2.834589187490385 10.556010134214192 + 1.404066510870237 2.834589187490385 10.556010134214192 + 2.834589187490385 2.834589187490385 9.448630624967949 + + kpoint grid before symmetry: + 0 0 0 + + kpoint grid after symmetry: + 0 0 0 + +## Chebyshev polynomial degree not provided, finding npl ... +## Based on the mesh size, npl is set to: 18 +## Poisson tolerance not provided, choosing poisson_tol ... +## poisson_tol is set to: 1.000e-06 + Creating differentiation matrices ... + Done. (0.027 sec) + + Estimated memory usage: + Total: 17.05 MB + orbitals : 1.37 MB + sparse matrices : 14.48 MB + global-size vectors : 614.25 kB + mixing histories : 614.25 kB + + Finding rb for H ... + rb = {1.890 1.989 1.989}, int_b = -0.999547097929057, err_rb = 4.529e-04 + rb = {2.362 2.487 2.487}, int_b = -1.000055797672791, err_rb = 5.580e-05 + rb = {2.835 2.984 2.984}, int_b = -1.000002348367600, err_rb = 2.348e-06 + rb = {2.835 2.984 2.984} + Finding rb for O ... + rb = {2.362 2.362 1.989}, int_b = -5.998970768580525, err_rb = 1.029e-03 + rb = {2.835 2.835 2.487}, int_b = -6.000075749215827, err_rb = 7.575e-05 + rb = {3.308 3.308 2.984}, int_b = -6.000019461398413, err_rb = 1.946e-05 + rb = {3.780 3.780 3.482}, int_b = -6.000013611721441, err_rb = 1.361e-05 + rb = {4.253 4.253 3.979}, int_b = -6.000023798963386, err_rb = 2.380e-05 + rb = {4.725 4.725 4.476}, int_b = -6.000023639904740, err_rb = 2.364e-05 + rb = {5.198 5.198 4.974}, int_b = -6.000018956303236, err_rb = 1.896e-05 + rb = {5.670 5.670 5.471}, int_b = -6.000015300858329, err_rb = 1.530e-05 + rb = {6.143 6.143 5.968}, int_b = -5.999998449235370, err_rb = 1.551e-06 + rb = {6.143 6.143 5.968} + + ############################################################### + Relaxation step number: 1 + + Starting pseudocharge generation and self energy calculation... + Integration b = 8.000036459878 + + Integration b_ref = 8.000019301376 + + **************************************** + * Eself_ref = 83.273893 * + **************************************** + Done. (0.042385 s) + Time for b calculation: 0.042 seconds. + + Starting calculating nonlocal projectors ... + Done. (0.016983 s) + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Starting SCF iteration... + AAR converged to a relative residual of 8.60911e-07 in 67 iterations. + Poisson problem took 0.106965s + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 1 + ============================================= + Fermi energy = 1.031388 + This SCF iteration took 0.113 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 2 + ============================================= + Fermi energy = -0.119891 + This SCF iteration took 0.052 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 3 + ============================================= + Fermi energy = -0.180751 + This SCF iteration took 0.051 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 4 + ============================================= + Fermi energy = -0.182187 + AAR converged to a relative residual of 4.99747e-07 in 61 iterations. + Poisson problem took 0.036048s + Escc = 3.01822684 + Etot = -16.96614061 + Eatom = -5.65538020 + Error in SCF iteration: 4.6391e-01 + This SCF iteration took 0.094 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 2 + ========================= + Fermi energy = -0.173805 + AAR converged to a relative residual of 3.03865e-07 in 61 iterations. + Poisson problem took 0.036303s + Escc = 0.52165662 + Etot = -17.09861056 + Eatom = -5.69953685 + Error in SCF iteration: 8.4916e-02 + This SCF iteration took 0.096 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 3 + ========================= + Fermi energy = -0.172765 + AAR converged to a relative residual of 5.54952e-07 in 49 iterations. + Poisson problem took 0.029013s + Escc = 0.03948861 + Etot = -17.10144939 + Eatom = -5.70048313 + Error in SCF iteration: 2.9190e-02 + This SCF iteration took 0.086 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 4 + ========================= + Fermi energy = -0.173366 + AAR converged to a relative residual of 7.60036e-07 in 43 iterations. + Poisson problem took 0.035120s + Escc = 0.08628931 + Etot = -17.10140280 + Eatom = -5.70046760 + Error in SCF iteration: 3.6104e-02 + This SCF iteration took 0.101 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 5 + ========================= + Fermi energy = -0.175128 + AAR converged to a relative residual of 4.27273e-07 in 43 iterations. + Poisson problem took 0.022818s + Escc = -0.00689903 + Etot = -17.10173318 + Eatom = -5.70057773 + Error in SCF iteration: 1.2689e-02 + This SCF iteration took 0.080 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 6 + ========================= + Fermi energy = -0.179039 + AAR converged to a relative residual of 1.39952e-07 in 43 iterations. + Poisson problem took 0.024749s + Escc = -0.01374837 + Etot = -17.10175263 + Eatom = -5.70058421 + Error in SCF iteration: 6.1743e-03 + This SCF iteration took 0.080 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 7 + ========================= + Fermi energy = -0.178701 + AAR converged to a relative residual of 7.94664e-07 in 25 iterations. + Poisson problem took 0.015546s + Escc = -0.00902935 + Etot = -17.10175542 + Eatom = -5.70058514 + Error in SCF iteration: 2.8208e-03 + This SCF iteration took 0.071 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 8 + ========================= + Fermi energy = -0.178725 + AAR converged to a relative residual of 9.97799e-07 in 29 iterations. + Poisson problem took 0.015206s + Escc = -0.00000460 + Etot = -17.10175516 + Eatom = -5.70058505 + Error in SCF iteration: 2.0049e-04 + This SCF iteration took 0.070 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 9 + ========================= + Fermi energy = -0.178654 + AAR converged to a relative residual of 8.24044e-07 in 13 iterations. + Poisson problem took 0.008210s + Escc = -0.00017173 + Etot = -17.10175564 + Eatom = -5.70058521 + Error in SCF iteration: 7.1829e-05 + This SCF iteration took 0.061 s. + + + Finished SCF iteration in 9 steps! + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + ********************************************************** + * Energy per unit cell = -17.101755641 Ha. * + * Energy per atom = -5.700585214 Ha. * + ********************************************************** + + Starting atomic force calculation ... + local force calculation: 0.054 s + *********************************************************** + * Atomic Force * + *********************************************************** + Drift free forces (Ha/Bohr): + -0.031040528694906 0.001290039333674 0.016116671183374 + 0.032443316980656 0.001297175279174 0.016046084191571 + -0.001402788285750 -0.002587214612848 -0.032162755374946 + + Max magnitude of forces (Ha/Bohr): 0.036217789804117 + + + Time for calculating forces: 0.072760 s. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Final atomic positions (Cartesian) are as follows: + 4.265112 2.834589 10.556010 + 1.404067 2.834589 10.556010 + 2.834589 2.834589 9.448631 + + Run-time of the program: 1.323179 seconds diff --git a/examples/H2O_sheet.refout b/examples/H2O_sheet.refout new file mode 100644 index 00000000..80865186 --- /dev/null +++ b/examples/H2O_sheet.refout @@ -0,0 +1,102 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 20-Dec-2019 Start time: 13:53:35 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 5.670000 5.670000 18.900000 +FD_GRID: 12 12 38 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 18 +NSTATES: 8 +EXCHANGE_CORRELATION: GGA_PBE +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +TOL_SCF: 1.00E-04 +TOL_POISSON: 1.00E-06 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-05 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: H2O_sheet.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.472500 (Bohr) +Mesh spacing in y-direction : 0.472500 (Bohr) +Mesh spacing in z direction : 0.497368 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : H2O_sheet.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : ../Pseudopotentials/H_GGA.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 2.83 2.98 2.98 +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : ../Pseudopotentials/O_GGA.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 6.14 6.14 5.97 +Number of atoms of type 2 : 1 +Estimated total memory usage : 17.05 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.6553802020E+00 4.639E-01 0.216 +2 -5.6995368544E+00 8.492E-02 0.094 +3 -5.7004831313E+00 2.919E-02 0.096 +4 -5.7004676000E+00 3.610E-02 0.086 +5 -5.7005777281E+00 1.269E-02 0.101 +6 -5.7005842098E+00 6.174E-03 0.080 +7 -5.7005851410E+00 2.821E-03 0.080 +8 -5.7005850544E+00 2.005E-04 0.071 +9 -5.7005852138E+00 7.183E-05 0.070 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.7005852138E+00 (Ha/atom) +Total free energy : -1.7101755641E+01 (Ha) +Band structure energy : -4.0196453479E+00 (Ha) +Exchange correlation energy : -4.3051177228E+00 (Ha) +Self and correction energy : -3.6101055082E+01 (Ha) +Entropy*kb*T : -1.6062354104E-06 (Ha) +Fermi level : -1.7865360782E-01 (Ha) +Average force : 3.4504618079E-02 (Ha/Bohr) +Maximum force : 3.6217789804E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1.323 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/examples/H2O_sheet.refstatic b/examples/H2O_sheet.refstatic new file mode 100644 index 00000000..59817cfd --- /dev/null +++ b/examples/H2O_sheet.refstatic @@ -0,0 +1,11 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 4.2651118641 2.8345891875 10.5560101342 + 1.4040665109 2.8345891875 10.5560101342 + 2.8345891875 2.8345891875 9.4486306250 +Atomic forces (Ha/Bohr): + -0.0310405287 0.0012900393 0.0161166712 + 0.0324433170 0.0012971753 0.0160460842 + -0.0014027883 -0.0025872146 -0.0321627554 diff --git a/examples/H2O_wire.inpt b/examples/H2O_wire.inpt new file mode 100644 index 00000000..051b892e --- /dev/null +++ b/examples/H2O_wire.inpt @@ -0,0 +1,17 @@ +# Test: H2O wire in z direction # +CELL: 14.00 14.00 6.00 +FD_GRID: 28 28 12 +FD_ORDER: 12 +BC: D D P +#BOUNDARY_CONDITION: 4 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.003674932 +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-4 +NSTATES: 8 +#MIXING_VARIABLE: density +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/examples/H2O_wire.ion b/examples/H2O_wire.ion new file mode 100644 index 00000000..dcb18e5b --- /dev/null +++ b/examples/H2O_wire.ion @@ -0,0 +1,29 @@ +#========================= +# 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: H # atom type +PSEUDO_POT: ../Pseudopotentials/H.psp8 +N_TYPE_ATOM: 2 # number of atoms of this type +COORD: # coordinates follows + 7.369126503082081 7.000000000000000 4.430522676620148 + 7.369126503082081 7.000000000000000 1.569477323379852 + +ATOM_TYPE: O # atom type +PSEUDO_POT: ../Pseudopotentials/O.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows + 6.261746993835837 7.000000000000000 3.000000000000000 + diff --git a/examples/H2O_wire.reflog b/examples/H2O_wire.reflog new file mode 100644 index 00000000..11ebf91c --- /dev/null +++ b/examples/H2O_wire.reflog @@ -0,0 +1,283 @@ + + Reading .inpt file ... + + + +# $ cat H2O_wire.inpt +# Test: H2O wire in z direction # +CELL: 14.00 14.00 6.00 +FD_GRID: 28 28 12 +FD_ORDER: 12 +BC: D D P +#BOUNDARY_CONDITION: 4 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.003674932 +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-4 +NSTATES: 8 +#MIXING_VARIABLE: density +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + +<\INPT> + + Reading .ion file ... + Number of atom types : 2 + Total number of atoms: 3 + Default atomic mass for H is 1.007975 + Default atomic mass for O is 15.999400 + pseudo_dir # 1 = ../Pseudopotentials/H.psp8 + pseudo_dir # 2 = ../Pseudopotentials/O.psp8 + + COORD: + 7.369126503082081 7.000000000000000 4.430522676620148 + 7.369126503082081 7.000000000000000 1.569477323379852 + 6.261746993835837 7.000000000000000 3.000000000000000 + + kpoint grid before symmetry: + 0 0 0 + + kpoint grid after symmetry: + 0 0 0 + +## Chebyshev polynomial degree not provided, finding npl ... +## Based on the mesh size, npl is set to: 17 +## Poisson tolerance not provided, choosing poisson_tol ... +## poisson_tol is set to: 1.000e-07 + Creating differentiation matrices ... + Done. (0.047 sec) + + Estimated memory usage: + Total: 30.64 MB + orbitals : 2.46 MB + sparse matrices : 26.02 MB + global-size vectors : 1.08 MB + mixing histories : 1.08 MB + + Finding rb for H ... + rb = {2.000 2.000 2.000}, int_b = -0.999561794045042, err_rb = 4.382e-04 + rb = {2.500 2.500 2.500}, int_b = -1.000054837166567, err_rb = 5.484e-05 + rb = {2.500 2.500 2.500} + Finding rb for O ... + rb = {2.000 2.000 2.000}, int_b = -5.996408445447010, err_rb = 3.592e-03 + rb = {2.500 2.500 2.500}, int_b = -6.000208106728446, err_rb = 2.081e-04 + rb = {3.000 3.000 3.000}, int_b = -6.000042257126758, err_rb = 4.226e-05 + rb = {3.000 3.000 3.000} + + ############################################################### + Relaxation step number: 1 + + Starting pseudocharge generation and self energy calculation... + Integration b = 8.000154770260 + + Integration b_ref = 8.000103702045 + + **************************************** + * Eself_ref = 69.600500 * + **************************************** + Done. (0.028609 s) + Time for b calculation: 0.029 seconds. + + Starting calculating nonlocal projectors ... + Done. (0.009295 s) + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Starting SCF iteration... + AAR converged to a relative residual of 7.327e-08 in 55 iterations. + Poisson problem took 0.064257s + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 1 + ============================================= + Fermi energy = 1.093137 + This SCF iteration took 0.107 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 2 + ============================================= + Fermi energy = -0.032877 + This SCF iteration took 0.055 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 3 + ============================================= + Fermi energy = -0.125812 + This SCF iteration took 0.055 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 4 + ============================================= + Fermi energy = -0.128359 + AAR converged to a relative residual of 3.56833e-08 in 49 iterations. + Poisson problem took 0.060542s + Escc = 2.05913843 + Etot = -17.10340446 + Eatom = -5.70113482 + Error in SCF iteration: 2.2099e-01 + This SCF iteration took 0.120 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 2 + ========================= + Fermi energy = -0.118560 + AAR converged to a relative residual of 9.39638e-08 in 45 iterations. + Poisson problem took 0.051591s + Escc = 0.28347306 + Etot = -17.17408420 + Eatom = -5.72469473 + Error in SCF iteration: 1.0788e-01 + This SCF iteration took 0.109 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 3 + ========================= + Fermi energy = -0.124013 + AAR converged to a relative residual of 3.53366e-08 in 43 iterations. + Poisson problem took 0.052884s + Escc = -0.08920046 + Etot = -17.17614589 + Eatom = -5.72538196 + Error in SCF iteration: 6.5251e-02 + This SCF iteration took 0.112 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 4 + ========================= + Fermi energy = -0.141157 + AAR converged to a relative residual of 1.79335e-08 in 37 iterations. + Poisson problem took 0.053225s + Escc = 0.05937320 + Etot = -17.17634157 + Eatom = -5.72544719 + Error in SCF iteration: 4.3684e-03 + This SCF iteration took 0.113 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 5 + ========================= + Fermi energy = -0.140892 + AAR converged to a relative residual of 4.34103e-08 in 37 iterations. + Poisson problem took 0.046158s + Escc = -0.04344019 + Etot = -17.17646166 + Eatom = -5.72548722 + Error in SCF iteration: 5.1207e-03 + This SCF iteration took 0.106 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 6 + ========================= + Fermi energy = -0.141842 + AAR converged to a relative residual of 3.20914e-08 in 37 iterations. + Poisson problem took 0.045316s + Escc = 0.02806782 + Etot = -17.17646887 + Eatom = -5.72548962 + Error in SCF iteration: 2.8767e-03 + This SCF iteration took 0.105 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 7 + ========================= + Fermi energy = -0.141507 + AAR converged to a relative residual of 8.99764e-08 in 31 iterations. + Poisson problem took 0.039337s + Escc = -0.00248727 + Etot = -17.17648405 + Eatom = -5.72549468 + Error in SCF iteration: 2.3504e-04 + This SCF iteration took 0.099 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 8 + ========================= + Fermi energy = -0.141579 + AAR converged to a relative residual of 7.79978e-08 in 25 iterations. + Poisson problem took 0.034721s + Escc = 0.00118292 + Etot = -17.17648345 + Eatom = -5.72549448 + Error in SCF iteration: 1.2833e-04 + This SCF iteration took 0.095 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 9 + ========================= + Fermi energy = -0.141567 + AAR converged to a relative residual of 4.98006e-08 in 19 iterations. + Poisson problem took 0.028619s + Escc = 0.00009710 + Etot = -17.17648396 + Eatom = -5.72549465 + Error in SCF iteration: 3.3451e-05 + This SCF iteration took 0.089 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 10 + ========================= + Fermi energy = -0.141553 + AAR converged to a relative residual of 9.39337e-08 in 7 iterations. + Poisson problem took 0.015385s + Escc = -0.00008247 + Etot = -17.17648427 + Eatom = -5.72549476 + Error in SCF iteration: 1.6780e-05 + This SCF iteration took 0.078 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 11 + ========================= + Fermi energy = -0.141558 + AAR converged to a relative residual of 4.36929e-08 in 7 iterations. + Poisson problem took 0.013891s + Escc = -0.00001438 + Etot = -17.17648403 + Eatom = -5.72549468 + Error in SCF iteration: 2.7812e-06 + This SCF iteration took 0.082 s. + + + Finished SCF iteration in 11 steps! + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + ********************************************************** + * Energy per unit cell = -17.176484028 Ha. * + * Energy per atom = -5.725494676 Ha. * + ********************************************************** + + Starting atomic force calculation ... + local force calculation: 0.036 s + *********************************************************** + * Atomic Force * + *********************************************************** + Drift free forces (Ha/Bohr): + 0.023972720830750 -0.000000152640035 -0.043481812515439 + 0.023972723189752 -0.000000152335682 0.043481810467295 + -0.047945444020502 0.000000304975717 0.000000002048144 + + Max magnitude of forces (Ha/Bohr): 0.049652385276844 + + + Time for calculating forces: 0.061581 s. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Final atomic positions (Cartesian) are as follows: + 7.369127 7.000000 4.430523 + 7.369127 7.000000 1.569477 + 6.261747 7.000000 3.000000 + + Run-time of the program: 1.605900 seconds diff --git a/examples/H2O_wire.refout b/examples/H2O_wire.refout new file mode 100644 index 00000000..5b54ac45 --- /dev/null +++ b/examples/H2O_wire.refout @@ -0,0 +1,102 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 20-Dec-2019 Start time: 13:53:37 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 14.000000 14.000000 6.000000 +FD_GRID: 28 28 12 +FD_ORDER: 12 +BOUNDARY_CONDITION: 4 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 17 +NSTATES: 8 +EXCHANGE_CORRELATION: LDA_PZ +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-04 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: H2O_wire.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.500000 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : H2O_wire.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : ../Pseudopotentials/H.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 2.50 2.50 2.50 +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : ../Pseudopotentials/O.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 3.00 3.00 3.00 +Number of atoms of type 2 : 1 +Estimated total memory usage : 30.64 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.7011348215E+00 2.210E-01 0.217 +2 -5.7246947321E+00 1.079E-01 0.120 +3 -5.7253819617E+00 6.525E-02 0.109 +4 -5.7254471913E+00 4.368E-03 0.112 +5 -5.7254872203E+00 5.121E-03 0.113 +6 -5.7254896243E+00 2.877E-03 0.106 +7 -5.7254946829E+00 2.350E-04 0.105 +8 -5.7254944818E+00 1.283E-04 0.099 +9 -5.7254946540E+00 3.345E-05 0.095 +10 -5.7254947566E+00 1.678E-05 0.089 +11 -5.7254946759E+00 2.781E-06 0.078 +Total number of SCF: 11 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.7254946759E+00 (Ha/atom) +Total free energy : -1.7176484028E+01 (Ha) +Band structure energy : -4.2353469274E+00 (Ha) +Exchange correlation energy : -4.1452177335E+00 (Ha) +Self and correction energy : -3.5516529308E+01 (Ha) +Entropy*kb*T : -5.9531339030E-06 (Ha) +Fermi level : -1.4155811721E-01 (Ha) +Average force : 4.9083404640E-02 (Ha/Bohr) +Maximum force : 4.9652385277E-02 (Ha/Bohr) +Time for force calculation : 0.062 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1.606 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/examples/H2O_wire.refstatic b/examples/H2O_wire.refstatic new file mode 100644 index 00000000..2869363d --- /dev/null +++ b/examples/H2O_wire.refstatic @@ -0,0 +1,11 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 7.3691265031 7.0000000000 4.4305226766 + 7.3691265031 7.0000000000 1.5694773234 + 6.2617469938 7.0000000000 3.0000000000 +Atomic forces (Ha/Bohr): + 0.0239727208 -0.0000001526 -0.0434818125 + 0.0239727232 -0.0000001523 0.0434818105 + -0.0479454440 0.0000003050 0.0000000020 diff --git a/examples/SiH4.inpt b/examples/SiH4.inpt new file mode 100644 index 00000000..1bb8b76b --- /dev/null +++ b/examples/SiH4.inpt @@ -0,0 +1,14 @@ +# Test: SiH4 # +CELL: 13 13 13 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 1 +RHO_TRIGGER: 4 +EXCHANGE_CORRELATION: LDA_PW +MAXIT_SCF: 30 +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-5 +NSTATES: 10 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/examples/SiH4.ion b/examples/SiH4.ion new file mode 100644 index 00000000..6d745d20 --- /dev/null +++ b/examples/SiH4.ion @@ -0,0 +1,32 @@ +#========================= +# 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: Si # atom type followed with valence charge +PSEUDO_POT: ../Pseudopotentials/Si.psp8 # pseudopotential +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +6.5 6.5 6.5 + + +ATOM_TYPE: H # atom type followed with valence charge +PSEUDO_POT: ../Pseudopotentials/H.psp8 # pseudopotential +N_TYPE_ATOM: 4 # number of atoms of this type +COORD: # coordinates follows +8.127432021000001 8.127432021000001 8.127432021000001 +4.872567978999999 4.872567978999999 8.127432021000001 +4.872567978999999 8.127432021000001 4.872567978999999 +8.127432021000001 4.872567978999999 4.872567978999999 + diff --git a/examples/SiH4.reflog b/examples/SiH4.reflog new file mode 100644 index 00000000..b7d4b675 --- /dev/null +++ b/examples/SiH4.reflog @@ -0,0 +1,264 @@ + + Reading .inpt file ... + + + +# $ cat SiH4.inpt +# Test: SiH4 # +CELL: 13 13 13 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 1 +RHO_TRIGGER: 4 +EXCHANGE_CORRELATION: LDA_PW +MAXIT_SCF: 30 +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-5 +NSTATES: 10 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + +<\INPT> + +Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead! + Reading .ion file ... + Number of atom types : 2 + Total number of atoms: 5 + Default atomic mass for Si is 28.085000 + Default atomic mass for H is 1.007975 + pseudo_dir # 1 = ../Pseudopotentials/Si.psp8 + pseudo_dir # 2 = ../Pseudopotentials/H.psp8 + + COORD: + 6.500000000000000 6.500000000000000 6.500000000000000 + 8.127432021000001 8.127432021000001 8.127432021000001 + 4.872567978999999 4.872567978999999 8.127432021000001 + 4.872567978999999 8.127432021000001 4.872567978999999 + 8.127432021000001 4.872567978999999 4.872567978999999 + + kpoint grid before symmetry: + 0 0 0 + + kpoint grid after symmetry: + 0 0 0 + +## Chebyshev polynomial degree not provided, finding npl ... +## Based on the mesh size, npl is set to: 17 +## Poisson tolerance not provided, choosing poisson_tol ... +## poisson_tol is set to: 1.000e-07 + Creating differentiation matrices ... + Done. (0.085 sec) + + Estimated memory usage: + Total: 90.51 MB + orbitals : 6.01 MB + sparse matrices : 49.41 MB + global-size vectors : 3.46 MB + spherical harmonics : 29.53 MB + mixing histories : 2.10 MB + + Finding rb for Si ... + rb = {4.500 4.500 4.500}, int_b = -4.000013147891343, err_rb = 1.315e-05 + rb = {5.000 5.000 5.000}, int_b = -4.000011534604855, err_rb = 1.153e-05 + rb = {5.500 5.500 5.500}, int_b = -4.000010204534080, err_rb = 1.020e-05 + rb = {6.000 6.000 6.000}, int_b = -3.999998669764024, err_rb = 1.330e-06 + rb = {6.000 6.000 6.000} + Finding rb for H ... + rb = {2.000 2.000 2.000}, int_b = -0.999561794045042, err_rb = 4.382e-04 + rb = {2.500 2.500 2.500}, int_b = -1.000054837166567, err_rb = 5.484e-05 + rb = {3.000 3.000 3.000}, int_b = -1.000004107312726, err_rb = 4.107e-06 + rb = {3.000 3.000 3.000} + + ############################################################### + Relaxation step number: 1 + + Starting pseudocharge generation and self energy calculation... + Integration b = 8.000045981672 + + Integration b_ref = 8.000025650897 + + **************************************** + * Eself_ref = 43.271414 * + **************************************** + Done. (0.020777 s) + Time for b calculation: 0.021 seconds. + + Starting calculating nonlocal projectors ... + Done. (0.007898 s) + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Starting SCF iteration... + AAR converged to a relative residual of 6.71363e-08 in 49 iterations. + Poisson problem took 0.138020s + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 1 + ============================================= + Fermi energy = 1.088407 + This SCF iteration took 0.255 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 2 + ============================================= + Fermi energy = 0.041695 + This SCF iteration took 0.124 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 3 + ============================================= + Fermi energy = -0.045757 + This SCF iteration took 0.125 s. + + ============================================= + Relaxation iteration: 1 + SCF iteration number: 1, Chebyshev cycle: 4 + ============================================= + Fermi energy = -0.056692 + AAR converged to a relative residual of 5.74149e-08 in 43 iterations. + Poisson problem took 0.121506s + Escc = 0.84981403 + Etot = -6.22587715 + Eatom = -1.24517543 + Error in SCF iteration: 1.3548e-01 + This SCF iteration took 0.260 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 2 + ========================= + Fermi energy = -0.039170 + AAR converged to a relative residual of 4.65507e-08 in 37 iterations. + Poisson problem took 0.109434s + Escc = 0.49757694 + Etot = -6.23470922 + Eatom = -1.24694184 + Error in SCF iteration: 8.6423e-02 + This SCF iteration took 0.246 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 3 + ========================= + Fermi energy = -0.010810 + AAR converged to a relative residual of 3.16819e-08 in 37 iterations. + Poisson problem took 0.109089s + Escc = -0.04580423 + Etot = -6.23991302 + Eatom = -1.24798260 + Error in SCF iteration: 2.0754e-02 + This SCF iteration took 0.245 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 4 + ========================= + Fermi energy = -0.015161 + AAR converged to a relative residual of 3.87781e-08 in 31 iterations. + Poisson problem took 0.097162s + Escc = 0.01289507 + Etot = -6.23994091 + Eatom = -1.24798818 + Error in SCF iteration: 2.7502e-03 + This SCF iteration took 0.239 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 5 + ========================= + Fermi energy = -0.014696 + AAR converged to a relative residual of 9.38023e-08 in 25 iterations. + Poisson problem took 0.084333s + Escc = 0.00013549 + Etot = -6.23994755 + Eatom = -1.24798951 + Error in SCF iteration: 8.4361e-04 + This SCF iteration took 0.225 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 6 + ========================= + Fermi energy = -0.014827 + AAR converged to a relative residual of 9.02788e-08 in 25 iterations. + Poisson problem took 0.081397s + Escc = 0.00023985 + Etot = -6.23994956 + Eatom = -1.24798991 + Error in SCF iteration: 2.6532e-04 + This SCF iteration took 0.218 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 7 + ========================= + Fermi energy = -0.014910 + AAR converged to a relative residual of 5.99809e-08 in 13 iterations. + Poisson problem took 0.058985s + Escc = 0.00065680 + Etot = -6.23994961 + Eatom = -1.24798992 + Error in SCF iteration: 3.0353e-04 + This SCF iteration took 0.246 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 8 + ========================= + Fermi energy = -0.014848 + AAR converged to a relative residual of 7.2423e-08 in 13 iterations. + Poisson problem took 0.059235s + Escc = -0.00011138 + Etot = -6.23994960 + Eatom = -1.24798992 + Error in SCF iteration: 2.1644e-05 + This SCF iteration took 0.254 s. + + ========================= + Relaxation iteration: 1 + SCF iteration number: 9 + ========================= + Fermi energy = -0.014858 + AAR converged to a relative residual of 9.91976e-08 in 10 iterations. + Poisson problem took 0.047464s + Escc = 0.00001114 + Etot = -6.23994861 + Eatom = -1.24798972 + Error in SCF iteration: 9.4035e-06 + This SCF iteration took 0.217 s. + + + Finished SCF iteration in 9 steps! + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + ********************************************************** + * Energy per unit cell = -6.239948613 Ha. * + * Energy per atom = -1.247989723 Ha. * + ********************************************************** + + Starting atomic force calculation ... + local force calculation: 0.031 s + *********************************************************** + * Atomic Force * + *********************************************************** + Drift free forces (Ha/Bohr): + -0.000000073428623 -0.000000446207082 0.000000152240056 + -0.004934732182701 -0.004934581894434 -0.004934005185551 + 0.004935095152163 0.004934306891350 -0.004935939032387 + 0.004933819717261 -0.004933636206349 0.004935006865413 + -0.004934109258101 0.004934357416516 0.004934785112468 + + Max magnitude of forces (Ha/Bohr): 0.008547867733556 + + + Time for calculating forces: 0.092601 s. + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Final atomic positions (Cartesian) are as follows: + 6.500000 6.500000 6.500000 + 8.127432 8.127432 8.127432 + 4.872568 4.872568 8.127432 + 4.872568 8.127432 4.872568 + 8.127432 4.872568 4.872568 + + Run-time of the program: 3.195061 seconds diff --git a/examples/SiH4.refout b/examples/SiH4.refout new file mode 100644 index 00000000..5c74ce81 --- /dev/null +++ b/examples/SiH4.refout @@ -0,0 +1,97 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 20-Dec-2019 Start time: 13:53:38 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 13.000000 13.000000 13.000000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 17 +NSTATES: 10 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 30 +TOL_SCF: 1.00E-05 +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-05 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: SiH4.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.500000 (Bohr) +Output printed to : SiH4.out +Total number of atom types : 2 +Total number of atoms : 5 +Total number of electrons : 8 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : ../Pseudopotentials/Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.00 6.00 6.00 +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : H 1 +Pseudopotential : ../Pseudopotentials/H.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 3.00 3.00 3.00 +Number of atoms of type 2 : 4 +Estimated total memory usage : 90.51 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2451754296E+00 1.355E-01 0.503 +2 -1.2469418431E+00 8.642E-02 0.260 +3 -1.2479826042E+00 2.075E-02 0.246 +4 -1.2479881823E+00 2.750E-03 0.245 +5 -1.2479895103E+00 8.436E-04 0.239 +6 -1.2479899127E+00 2.653E-04 0.225 +7 -1.2479899216E+00 3.035E-04 0.218 +8 -1.2479899207E+00 2.164E-05 0.246 +9 -1.2479897227E+00 9.404E-06 0.254 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2479897227E+00 (Ha/atom) +Total free energy : -6.2399486133E+00 (Ha) +Band structure energy : -2.8546194064E+00 (Ha) +Exchange correlation energy : -2.4796327871E+00 (Ha) +Self and correction energy : -1.9078384259E+01 (Ha) +Entropy*kb*T : -1.0838164359E-06 (Ha) +Fermi level : -1.4858196822E-02 (Ha) +Average force : 6.8375825236E-03 (Ha/Bohr) +Maximum force : 8.5478677336E-03 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 3.195 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/examples/SiH4.refstatic b/examples/SiH4.refstatic new file mode 100644 index 00000000..34a42850 --- /dev/null +++ b/examples/SiH4.refstatic @@ -0,0 +1,15 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 6.5000000000 6.5000000000 6.5000000000 + 8.1274320210 8.1274320210 8.1274320210 + 4.8725679790 4.8725679790 8.1274320210 + 4.8725679790 8.1274320210 4.8725679790 + 8.1274320210 4.8725679790 4.8725679790 +Atomic forces (Ha/Bohr): + -0.0000000734 -0.0000004462 0.0000001522 + -0.0049347322 -0.0049345819 -0.0049340052 + 0.0049350952 0.0049343069 -0.0049359390 + 0.0049338197 -0.0049336362 0.0049350069 + -0.0049341093 0.0049343574 0.0049347851 diff --git a/examples/run_examples.m b/examples/run_examples.m new file mode 100644 index 00000000..a62734e5 --- /dev/null +++ b/examples/run_examples.m @@ -0,0 +1,23 @@ +% This script launches four example tests +% Date: Nov 17,2019 +% Author: Qimen Xu + +% add src/ folder to path +% addpath(genpath('../src')); +addpath(genpath(fullfile('..','src'))); % this works for all OSs + +fnames = {'BaTiO3', 'H2O_sheet', 'H2O_wire', 'SiH4'}; + +t_s = tic; +for itest = 1:length(fnames) + name = fnames{itest}; + clear S; clc; + diary(strcat(name,'.log')); + %%%%%%%%%%%%%%%%% + S = msparc(name); + %%%%%%%%%%%%%%%%% + % save(strcat(name,'.mat'), 'S'); + diary off; +end +fprintf(' Total time for running all examples: %.3f s\n', toc(t_s)); + diff --git a/src/aar.m b/src/aar.m new file mode 100644 index 00000000..618a9ed4 --- /dev/null +++ b/src/aar.m @@ -0,0 +1,74 @@ +function [x] = aar(A,b,x_guess,tol,max_iter,omega,beta,m,p,L,U) +% @brief Preconditioned Alternating Anderson-Richardson (AAR) MATLAB +% code. Solves the system Ax = b. Last Modified: 26 March 2018 +% +% @param A : square matrix (size N x N), +% @param b : right hand side column vector (size N x 1), +% @param x_guess : initial guess (of size b), +% @param tol : convergence tolerance +% @param max_iter: maximum number of iterations +% @param omega : relaxation parameter (for Richardson update) +% @param beta : extrapolation parameter (for Anderson update) +% @param m : Anderson history, no. of previous iterations to be considered in extrapolation +% @param p : Perform Anderson extrapolation at every p th iteration +% @param L : Lower part of LU Preconditioner +% @param L : Upper part of LU Preconditioner +% @output x : solution vector +% +% NOTE : A and b are to be provided. Other input parameters can be passed as "[]", to use defaults. +% e.g. : Run code as, tic;x=aar(A,b,[],[],[],[],[],[],[],[]);toc; +% +% @ref : Suryanarayana, P., Pratapa, P. P., & Pask, J. E. (2019). +% Alternating Anderson–Richardson method: An efficient alternative +% to preconditioned Krylov methods for large, sparse linear systems. +% Computer Physics Communications, 234, 278-285. +% +% @authors Phanish Suryanarayana +% Phanisri Pradeep Pratapa +% (In collaboration with John E. Pask.) +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech + + +N=length(b); +DX=zeros(N,m); +DF=zeros(N,m); +nb = 1/norm(b) ; +if isempty(x_guess) + x_guess = ones(N,1); % initial guess vector +end +x_prev = x_guess; +relres = 1+tol; +count = 1; +while count<=max_iter && relres > tol + res1 = (b-A*x_prev) ; + relres = norm(res1)*nb; + res = U\(L\(res1)); + + % STORE HISTORY + if count>1 + DX(:,mod(count-2,m)+1) = x_prev-Xold; + DF(:,mod(count-2,m)+1) = res-Fold; + end + Xold = x_prev; + Fold = res; + + % UPDATE ITERATE + if rem(count,p)~=0 % RICHARDSON UPDATE + x_new = x_prev + omega*res; + else % ANDERSON UPDATE, apply every p iters + x_new = x_prev + beta*res - (DX + beta*DF)*(pinv(DF'*DF)*(DF'*res)); + end + + x = x_prev; + x_prev = x_new; + count = count + 1; +end + +if count-1 == max_iter + fprintf(' AAR exceeded maximum iterations and converged to a relative residual of %g. \n',relres); +else + fprintf(' AAR converged to a relative residual of %g in %d iterations.\n',relres,count-1); +end + +end diff --git a/src/andersonWtdAvg.m b/src/andersonWtdAvg.m new file mode 100644 index 00000000..5126b46e --- /dev/null +++ b/src/andersonWtdAvg.m @@ -0,0 +1,23 @@ +function [x_wavg, f_wavg] = andersonWtdAvg(x_k, f_k, X, F) +% @brief ANDERSONWTDAVG finds the weighted averages +% x_wavg := x_k - X*Gamma +% f_wavg := f_k - F*Gamma +% where Gamma = inv(F' * F) * F' * f_k, F' denotes the transpose +% of F. +% +% @param x_k Current guess/input vector. +% @param f_k Current preconditioned residual. +% @param X Iterate histories, X = [x_{k-m+1}-x_{k-m}, ..., x_k-x_{k-1}]. +% @param F Residual histories, F = [f_{k-m+1}-f_{k-m}, ..., f_k-f_{k-1}]. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech + +Gamma = pinv(F'*F)*(F'*f_k); +x_wavg = x_k - X * Gamma; +f_wavg = f_k - F * Gamma; + +end \ No newline at end of file diff --git a/src/atomdata_mass.m b/src/atomdata_mass.m new file mode 100644 index 00000000..3a69af0d --- /dev/null +++ b/src/atomdata_mass.m @@ -0,0 +1,235 @@ +function mass = atomdata_mass(element) +% @brief Find atomic mass info. for given element type. +% +% @param element The element name +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% @ref NIST (https:%physics.nist.gov/cgi-bin/Compositions/stand_alone.pl?ele=&all=all&ascii=html) +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +if (strcmp(element,'H')) + mass = 1.007975; +elseif (strcmp(element,'He')) + mass = 4.002602; % avg min&max +elseif (strcmp(element,'Li')) + mass = 6.9675; % avg min&max +elseif (strcmp(element,'Be')) + mass = 9.0121831; +elseif (strcmp(element,'B')) + mass = 10.8135; % avg min&max +elseif (strcmp(element,'C')) + mass = 12.0106; % avg min&max +elseif (strcmp(element,'N')) + mass = 14.006855; % avg min&max +elseif (strcmp(element,'O')) + mass = 15.9994; % avg min&max +elseif (strcmp(element,'F')) + mass = 18.998403163; +elseif (strcmp(element,'Ne')) + mass = 20.1797; +elseif (strcmp(element,'Na')) + mass = 22.98976928; +elseif (strcmp(element,'Mg')) + mass = 24.3055; % avg min&max +elseif (strcmp(element,'Al')) + mass = 26.9815385; +elseif (strcmp(element,'Si')) + mass = 28.085; % avg min&max +elseif (strcmp(element,'P')) + mass = 30.973761998; +elseif (strcmp(element,'S')) + mass = 32.0675; % avg min&max +elseif (strcmp(element,'Cl')) + mass = 35.4515; % avg min&max +elseif (strcmp(element,'Ar')) + mass = 39.948; +elseif (strcmp(element,'K')) + mass = 39.0983; +elseif (strcmp(element,'Ca')) + mass = 40.078; +elseif (strcmp(element,'Sc')) + mass = 44.955908; +elseif (strcmp(element,'Ti')) + mass = 47.867; +elseif (strcmp(element,'V')) + mass = 50.9415; +elseif (strcmp(element,'Cr')) + mass = 51.9961; +elseif (strcmp(element,'Mn')) + mass = 54.938044; +elseif (strcmp(element,'Fe')) + mass = 55.845; +elseif (strcmp(element,'Co')) + mass = 58.933194; +elseif (strcmp(element,'Ni')) + mass = 58.6934; +elseif (strcmp(element,'Cu')) + mass = 63.546; +elseif (strcmp(element,'Zn')) + mass = 65.38; +elseif (strcmp(element,'Ga')) + mass = 69.723; +elseif (strcmp(element,'Ge')) + mass = 72.630; +elseif (strcmp(element,'As')) + mass = 74.921595; +elseif (strcmp(element,'Se')) + mass = 78.971; +elseif (strcmp(element,'Br')) + mass = 79.904; % avg min&max +elseif (strcmp(element,'Kr')) + mass = 83.798; +elseif (strcmp(element,'Rb')) + mass = 85.4678; +elseif (strcmp(element,'Sr')) + mass = 87.62; +elseif (strcmp(element,'Y')) + mass = 88.90584; +elseif (strcmp(element,'Zr')) + mass = 91.224; +elseif (strcmp(element,'Nb')) + mass = 92.90637; +elseif (strcmp(element,'Mo')) + mass = 95.95; +elseif (strcmp(element,'Tc')) + mass = 98; +elseif (strcmp(element,'Ru')) + mass = 101.07; +elseif (strcmp(element,'Rh')) + mass = 102.90550; +elseif (strcmp(element,'Pd')) + mass = 106.42; +elseif (strcmp(element,'Ag')) + mass = 107.8682; +elseif (strcmp(element,'Cd')) + mass = 112.414; +elseif (strcmp(element,'In')) + mass = 114.818; +elseif (strcmp(element,'Sn')) + mass = 118.710; +elseif (strcmp(element,'Sb')) + mass = 121.760; +elseif (strcmp(element,'Te')) + mass = 127.60; +elseif (strcmp(element,'I')) + mass = 126.90447; +elseif (strcmp(element,'Xe')) + mass = 131.293; +elseif (strcmp(element,'Cs')) + mass = 132.90545196; +elseif (strcmp(element,'Ba')) + mass = 137.327; +elseif (strcmp(element,'La')) + mass = 138.90547; +elseif (strcmp(element,'Ce')) + mass = 140.116; +elseif (strcmp(element,'Pr')) + mass = 140.90766; +elseif (strcmp(element,'Nd')) + mass = 144.242; +elseif (strcmp(element,'Pm')) + mass = 145; +elseif (strcmp(element,'Sm')) + mass = 150.36; +elseif (strcmp(element,'Eu')) + mass = 151.964; +elseif (strcmp(element,'Gd')) + mass = 157.25; +elseif (strcmp(element,'Tb')) + mass = 158.92535; +elseif (strcmp(element,'Dy')) + mass = 162.500; +elseif (strcmp(element,'Ho')) + mass = 164.93033; +elseif (strcmp(element,'Er')) + mass = 167.259; +elseif (strcmp(element,'Tm')) + mass = 168.93422; +elseif (strcmp(element,'Yb')) + mass = 173.054; +elseif (strcmp(element,'Lu')) + mass = 174.9668; +elseif (strcmp(element,'Hf')) + mass = 178.49; +elseif (strcmp(element,'Ta')) + mass = 180.94788; +elseif (strcmp(element,'W')) + mass = 183.84; +elseif (strcmp(element,'Re')) + mass = 186.207; +elseif (strcmp(element,'Os')) + mass = 190.23; +elseif (strcmp(element,'Ir')) + mass = 192.217; +elseif (strcmp(element,'Pt')) + mass = 195.084; +elseif (strcmp(element,'Au')) + mass = 196.966569; +elseif (strcmp(element,'Hg')) + mass = 200.592; +elseif (strcmp(element,'Tl')) + mass = 204.3835; % avg min&max +elseif (strcmp(element,'Pb')) + mass = 207.2; +elseif (strcmp(element,'Bi')) + mass = 208.98040; +elseif (strcmp(element,'Po')) + mass = 209; +elseif (strcmp(element,'At')) + mass = 210; +elseif (strcmp(element,'Rn')) + mass = 222; +elseif (strcmp(element,'Fr')) + mass = 223; +elseif (strcmp(element,'Ra')) + mass = 226; +elseif (strcmp(element,'Ac')) + mass = 227; +elseif (strcmp(element,'Th')) + mass = 232.0377; +elseif (strcmp(element,'Pa')) + mass = 231.03588; +elseif (strcmp(element,'U')) + mass = 238.02891; +elseif (strcmp(element,'Np')) + mass = 237; +elseif (strcmp(element,'Pu')) + mass = 244; +elseif (strcmp(element,'Am')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'Cm')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'Bk')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'Cf')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'Es')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'Fm')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'Md')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'No')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +elseif (strcmp(element,'Lw") == 0 || strcmp(element,"Lr')) + %mass = ; + fprintf('No atomic data for element %s, please provide in input file!\n', element); +else + fprintf('No atomic data for element %s, please provide in input file!\n', element); +end + + +end + + diff --git a/src/atomicForce.m b/src/atomicForce.m new file mode 100644 index 00000000..e3b19d0b --- /dev/null +++ b/src/atomicForce.m @@ -0,0 +1,326 @@ +function force = atomicForce(S) +% @brief atomicForce(S) calculates the atomic force. +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%========================================================================== + +fprintf('\n Starting atomic force calculation ... \n'); + +% Calculate local forces +tic_locforces = tic; + +% Dpseudo_x = S.grad_1*(S.b + S.b_ref); +% Dpseudo_y = S.grad_2*(S.b + S.b_ref); +% Dpseudo_z = S.grad_3*(S.b + S.b_ref); + +Dphi_x = S.grad_1*(S.phi); +Dphi_y = S.grad_2*(S.phi); +Dphi_z = S.grad_3*(S.phi); + +DVc_x = S.grad_1*S.V_c; +DVc_y = S.grad_2*S.V_c; +DVc_z = S.grad_3*S.V_c; + +% initialization +force_corr = zeros(S.n_atm,3); +force_nloc = zeros(S.n_atm,3); +force_local = zeros(S.n_atm,3); + +count_typ = 1; +count_typ_atms = 1; +for JJ_a = 1:S.n_atm % loop over all the atoms + % Atom position + x0 = S.Atoms(JJ_a,1); + y0 = S.Atoms(JJ_a,2); + z0 = S.Atoms(JJ_a,3); + + % Note the S.dx, S.dy, S.dz terms are to ensure the image rb-region overlap w/ fund. domain + if S.BCx == 0 + n_image_xl = floor((S.Atoms(JJ_a,1) + S.Atm(count_typ).rb_x)/S.L1); + n_image_xr = floor((S.L1 - S.Atoms(JJ_a,1)+S.Atm(count_typ).rb_x-S.dx)/S.L1); + else + n_image_xl = 0; + n_image_xr = 0; + end + + if S.BCy == 0 + n_image_yl = floor((S.Atoms(JJ_a,2) + S.Atm(count_typ).rb_y)/S.L2); + n_image_yr = floor((S.L2 - S.Atoms(JJ_a,2)+S.Atm(count_typ).rb_y-S.dy)/S.L2); + else + n_image_yl = 0; + n_image_yr = 0; + end + + if S.BCz == 0 + n_image_zl = floor((S.Atoms(JJ_a,3) + S.Atm(count_typ).rb_z)/S.L3); + n_image_zr = floor((S.L3 - S.Atoms(JJ_a,3)+S.Atm(count_typ).rb_z-S.dz)/S.L3); + else + n_image_zl = 0; + n_image_zr = 0; + end + + % Total No. of images of atom JJ_a (including atom JJ_a) + n_image_total = (n_image_xl+n_image_xr+1) * (n_image_yl+n_image_yr+1) * (n_image_zl+n_image_zr+1); + % Find the coordinates for all the images + xx_img = (-n_image_xl : n_image_xr) * S.L1 + x0; + yy_img = (-n_image_yl : n_image_yr) * S.L2 + y0; + zz_img = (-n_image_zl : n_image_zr) * S.L3 + z0; + [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = ndgrid(xx_img,yy_img,zz_img); + + % Loop over all image(s) of atom JJ_a (including atom JJ_a) + for count_image = 1:n_image_total + + % Atom position of the image + x0_i = XX_IMG_3D(count_image); + y0_i = YY_IMG_3D(count_image); + z0_i = ZZ_IMG_3D(count_image); + + %********************************************************************** + %* Calculate local atomic force term * + %********************************************************************** + + % Starting and ending indices of b-region + ii_s = ceil ((x0_i - S.Atm(count_typ).rb_x)/S.dx) + 1; + ii_e = floor((x0_i + S.Atm(count_typ).rb_x)/S.dx) + 1; + jj_s = ceil ((y0_i - S.Atm(count_typ).rb_y)/S.dy) + 1; + jj_e = floor((y0_i + S.Atm(count_typ).rb_y)/S.dy) + 1; + kk_s = ceil ((z0_i - S.Atm(count_typ).rb_z)/S.dz) + 1; + kk_e = floor((z0_i + S.Atm(count_typ).rb_z)/S.dz) + 1; + + % Check if the b-region is inside the domain in Dirichlet BC + % direction + isInside = (S.BCx == 0 || (S.BCx == 1 && (ii_s>=1) && (ii_e<=S.Nx))) && ... + (S.BCy == 0 || (S.BCy == 1 && (jj_s>=1) && (jj_e<=S.Ny))) && ... + (S.BCz == 0 || (S.BCz == 1 && (kk_s>=1) && (kk_e<=S.Nz))); + % assert(isInside,'Error: Atom too close to boundary for b calculation'); + if ~isInside + fprintf(' WARNING: Atom %d too close to boundary for b calculation\n',JJ_a); + end + ii_s = max(ii_s,1); + ii_e = min(ii_e,S.Nx); + jj_s = max(jj_s,1); + jj_e = min(jj_e,S.Ny); + kk_s = max(kk_s,1); + kk_e = min(kk_e,S.Nz); + + xx = S.xin + (ii_s-S.FDn-1:ii_e+S.FDn-1)*S.dx; + yy = S.yin + (jj_s-S.FDn-1:jj_e+S.FDn-1)*S.dy; + zz = S.zin + (kk_s-S.FDn-1:kk_e+S.FDn-1)*S.dz; + + [XX_3D,YY_3D,ZZ_3D] = ndgrid(xx,yy,zz); + + % Find distances + dd = calculateDistance(XX_3D,YY_3D,ZZ_3D,x0_i,y0_i,z0_i,S); + + % Pseudopotential at grid points through interpolation + V_PS = zeros(size(dd)); + IsLargeThanRmax = dd > S.Atm(count_typ).r_grid_vloc(end); + V_PS(IsLargeThanRmax) = -S.Atm(count_typ).Z; + V_PS(~IsLargeThanRmax) = interp1(S.Atm(count_typ).r_grid_vloc, S.Atm(count_typ).r_grid_vloc.*S.Atm(count_typ).Vloc, dd(~IsLargeThanRmax), 'spline'); + + V_PS = V_PS./dd; + V_PS(dd +% Phanish Suryanarayana +% +% @param kptvec k-point vector for the current Block diagonalized problem +% @param grad_dir direction along which gradient has to be calculated +% @param DG Discrete gradient along grad_dir direction +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%=================================================================================== + +if S.cell_typ < 3 + + if (grad_dir == 1) + I = S.G_I_1; + J = S.G_J_1; + V = S.G_V_1; + BC = S.BCx; + if BC == 0 + isOutl = S.G_JOutl_1; + isOutr = S.G_JOutr_1; + L = S.L1; + kpt = kptvec(1); + end + elseif (grad_dir == 2) + I = S.G_I_2; + J = S.G_J_2; + V = S.G_V_2; + BC = S.BCy; + if BC == 0 + isOutl = S.G_JOutl_2; + isOutr = S.G_JOutr_2; + L = S.L2; + kpt = kptvec(2); + end + else + I = S.G_I_3; + J = S.G_J_3; + V = S.G_V_3; + BC = S.BCz; + if BC == 0 + isOutl = S.G_JOutl_3; + isOutr = S.G_JOutr_3; + L = S.L3; + kpt = kptvec(3); + end + end + + % Map the elements of discrete laplacian + if BC == 0 + % Phase factor + if (kpt == 0) + phasefac_l = 1.0; + phasefac_r = 1.0; + else + phasefac_l = exp(-1i*kpt*L); + phasefac_r = exp(1i*kpt*L); + end + + V(isOutl) = V(isOutl) * phasefac_l; + V(isOutr) = V(isOutr) * phasefac_r; + end + + DG = sparse(I,J,V,S.N,S.N); + +else + DG = blochGradient_cychel(S,kptvec,grad_dir); +end diff --git a/src/blochLaplacian_1d.m b/src/blochLaplacian_1d.m new file mode 100644 index 00000000..1ab2e341 --- /dev/null +++ b/src/blochLaplacian_1d.m @@ -0,0 +1,124 @@ +function [DL11,DL22,DL33,DG1,DG2,DG3] = blochLaplacian_1d(S,kptvec) +% @ brief Calculates each component of laplacian in 1D +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @param kptvec k-point vector for the current Block diagonalized problem +% @param DLii Discrete laplacian component in 1D along ith direction +% @param DGi Discrete gradient component in 1D along ith direction +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%============================================================================ +Nx = S.Nx; Ny = S.Ny; Nz = S.Nz; + +% Phase factors +if kptvec(1) == 0 + x_phasefac_l = 1.0; + x_phasefac_r = 1.0; +else + x_phasefac_l = exp(-1i*kptvec(1)*S.L1); + x_phasefac_r = exp(1i*kptvec(1)*S.L1); +end + +if kptvec(2) == 0 + y_phasefac_l = 1.0; + y_phasefac_r = 1.0; +else + y_phasefac_l = exp(-1i*kptvec(2)*S.L2); + y_phasefac_r = exp(1i*kptvec(2)*S.L2); +end + +if kptvec(3) == 0 + z_phasefac_l = 1.0; + z_phasefac_r = 1.0; +else + z_phasefac_l = exp(-1i*kptvec(3)*S.L3); + z_phasefac_r = exp(1i*kptvec(3)*S.L3); +end + + +% D_xx laplacian in 1D +%----------------------- +V = S.V_11; + +if S.BCx == 0 + V(S.isOutl_11) = V(S.isOutl_11) * x_phasefac_l; + V(S.isOutr_11) = V(S.isOutr_11) * x_phasefac_r; +end + +% Create discretized Laplacian +DL11 = sparse(S.I_11,S.II_11,V,Nx,Nx); + +% D_yy laplacian in 1D +%----------------------- +V = S.V_22; + +if S.BCy == 0 + V(S.isOutl_22) = V(S.isOutl_22) * y_phasefac_l; + V(S.isOutr_22) = V(S.isOutr_22) * y_phasefac_r; +end + +% Create discretized Laplacian +DL22 = sparse(S.I_22,S.II_22,V,Ny,Ny); + +% D_zz laplacian in 1D +%----------------------- + +V = S.V_33; + +if S.BCz == 0 + V(S.isOutl_33) = V(S.isOutl_33) * z_phasefac_l; + V(S.isOutr_33) = V(S.isOutr_33) * z_phasefac_r; +end + +% Create discretized Laplacian +DL33 = sparse(S.I_33,S.II_33,V,Nz,Nz); + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +DG1 = zeros(Nx,Nx); +DG2 = zeros(Ny,Ny); +DG3 = zeros(Nz,Nz); + +if S.cell_typ > 1 + % x-direction + %------------- + + V = S.V_1; + + if S.BCx == 0 + V(S.isOutl_1) = V(S.isOutl_1) * x_phasefac_l; + V(S.isOutr_1) = V(S.isOutr_1) * x_phasefac_r; + end + + % Create discretized Laplacian + DG1 = sparse(S.I_1,S.II_1,V,Nx,Nx); + + % y-direction + %------------- + + V = S.V_2; + + if S.BCy == 0 + V(S.isOutl_2) = V(S.isOutl_2) * y_phasefac_l; + V(S.isOutr_2) = V(S.isOutr_2) * y_phasefac_r; + end + + % Create discretized Laplacian + DG2 = sparse(S.I_2,S.II_2,V,Ny,Ny); + + % z-direction + %------------- + + V = S.V_3; + + if S.BCz == 0 + V(S.isOutl_3) = V(S.isOutl_3) * z_phasefac_l; + V(S.isOutr_3) = V(S.isOutr_3) * z_phasefac_r; + end + + % Create discretized Laplacian + DG3 = sparse(S.I_3,S.II_3,V,Nz,Nz); + +end diff --git a/src/calculateDistance.m b/src/calculateDistance.m new file mode 100644 index 00000000..ba2298db --- /dev/null +++ b/src/calculateDistance.m @@ -0,0 +1,32 @@ +function dd = calculateDistance(X,Y,Z,X_ref,Y_ref,Z_ref,S) +% @ brief Function to perform distance calculation +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @param X X coordinate of the nodes +% @param Y Y coordinate of the nodes +% @param Z Z coordinate of the nodes +% @param X_ref x-coordinate of the reference point +% @param Y_ref y-coordinate of the reference point +% @param Z_ref z-coordinate of the reference point +% @param dd distance of the nodes from the reference point +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%====================================================================== + if S.cell_typ == 1 + XX = bsxfun(@minus,X,X_ref); + YY = bsxfun(@minus,Y,Y_ref); + ZZ = bsxfun(@minus,Z,Z_ref); + dd = sqrt(XX.^2 + YY.^2 + ZZ.^2); + elseif S.cell_typ == 2 + XX = bsxfun(@minus,X,X_ref); + YY = bsxfun(@minus,Y,Y_ref); + ZZ = bsxfun(@minus,Z,Z_ref); + dd = sqrt(S.metric_T(1,1)*XX.^2 + S.metric_T(1,2)*(XX.*YY) + S.metric_T(1,3)*(XX.*ZZ) + ... + S.metric_T(2,2)*YY.^2 + S.metric_T(2,3)*(YY.*ZZ) + S.metric_T(3,3)*ZZ.^2); + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + dd = calculateDistance_cychel(X,Y,Z,X_ref,Y_ref,Z_ref,S); + end +end \ No newline at end of file diff --git a/src/calculate_b_guessRho_Eself.m b/src/calculate_b_guessRho_Eself.m new file mode 100644 index 00000000..6f21f778 --- /dev/null +++ b/src/calculate_b_guessRho_Eself.m @@ -0,0 +1,221 @@ +function S = calculate_b_guessRho_Eself(S) +% @brief calculate_b_guessRho_Eself(S) calculates the pseudocharge (& ref), +% self energy (& ref), electronic density guess, electrostatic +% energy correction and electrostatic potential correction. +% +% @param S A struct that contains the relevant fields. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +t1 = tic; +fprintf('\n Starting pseudocharge generation and self energy calculation...\n'); + +% initialization +S.b = zeros(S.N,1); +S.b_ref = zeros(S.N,1); +S.rho_at = zeros(S.N,1); +if S.nspin == 2 + rho_at_up = zeros(S.N,1); + rho_at_dn = zeros(S.N,1); +end +S.Eself = 0; +S.Eself_ref = 0; +S.V_c = zeros(S.N,1); + +% Pseudocharge generation and self energy calculation +count_typ = 1; +count_typ_atms = 1; +for JJ_a = 1:S.n_atm % loop over all the atoms + % Atom position of atom JJ_a + x0 = S.Atoms(JJ_a,1); + y0 = S.Atoms(JJ_a,2); + z0 = S.Atoms(JJ_a,3); + + % Note the S.dx, S.dy, S.dz terms are to ensure the image rb-region overlap w/ fund. domain + if S.BCx == 0 + n_image_xl = floor((S.Atoms(JJ_a,1) + S.Atm(count_typ).rb_x)/S.L1); + n_image_xr = floor((S.L1 - S.Atoms(JJ_a,1)+S.Atm(count_typ).rb_x-S.dx)/S.L1); + else + n_image_xl = 0; + n_image_xr = 0; + end + + if S.BCy == 0 + n_image_yl = floor((S.Atoms(JJ_a,2) + S.Atm(count_typ).rb_y)/S.L2); + n_image_yr = floor((S.L2 - S.Atoms(JJ_a,2)+S.Atm(count_typ).rb_y-S.dy)/S.L2); + else + n_image_yl = 0; + n_image_yr = 0; + end + + if S.BCz == 0 + n_image_zl = floor((S.Atoms(JJ_a,3) + S.Atm(count_typ).rb_z)/S.L3); + n_image_zr = floor((S.L3 - S.Atoms(JJ_a,3)+S.Atm(count_typ).rb_z-S.dz)/S.L3); + else + n_image_zl = 0; + n_image_zr = 0; + end + + % Total No. of images of atom JJ_a (including atom JJ_a) + n_image_total = (n_image_xl+n_image_xr+1) * (n_image_yl+n_image_yr+1) * (n_image_zl+n_image_zr+1); + % Find the coordinates for all the images + xx_img = (-n_image_xl : n_image_xr) * S.L1 + x0; + yy_img = (-n_image_yl : n_image_yr) * S.L2 + y0; + zz_img = (-n_image_zl : n_image_zr) * S.L3 + z0; + [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = ndgrid(xx_img,yy_img,zz_img); + + % Loop over all image(s) of atom JJ_a (including atom JJ_a) + for count_image = 1:n_image_total + % Atom position of the image + x0_i = XX_IMG_3D(count_image); + y0_i = YY_IMG_3D(count_image); + z0_i = ZZ_IMG_3D(count_image); + + %************************************************************************ + %* Calculate b, b_ref, Eself, Eself_ref and rho_at * + %************************************************************************ + % Starting and ending indices of b-region + ii_s = ceil ((x0_i - S.Atm(count_typ).rb_x)/S.dx) + 1; + ii_e = floor((x0_i + S.Atm(count_typ).rb_x)/S.dx) + 1; + jj_s = ceil ((y0_i - S.Atm(count_typ).rb_y)/S.dy) + 1; + jj_e = floor((y0_i + S.Atm(count_typ).rb_y)/S.dy) + 1; + kk_s = ceil ((z0_i - S.Atm(count_typ).rb_z)/S.dz) + 1; + kk_e = floor((z0_i + S.Atm(count_typ).rb_z)/S.dz) + 1; + + % Check if the b-region is inside the domain in Dirichlet BC + % direction + isInside = (S.BCx == 0 || (S.BCx == 1 && (ii_s>1) && (ii_e1) && (jj_e1) && (kk_e S.Atm(count_typ).r_grid_vloc(end); + V_PS(IsLargeThanRmax) = -S.Atm(count_typ).Z; + V_PS(~IsLargeThanRmax) = interp1(S.Atm(count_typ).r_grid_vloc, S.Atm(count_typ).r_grid_vloc.*S.Atm(count_typ).Vloc, dd(~IsLargeThanRmax), 'spline'); + + V_PS = V_PS./dd; + V_PS(dd S.Atm(count_typ).r_grid_rho(end)) = 0; + + % Pseudocharge density, rho_at, Eself calculation + II = 1+S.FDn : size(V_PS,1)-S.FDn; + JJ = 1+S.FDn : size(V_PS,2)-S.FDn; + KK = 1+S.FDn : size(V_PS,3)-S.FDn; + + % Calculate bJ and bJ_ref + bJ = pseudochargeDensity_atom(V_PS,II,JJ,KK,xx(1),S); + bJ_ref = pseudochargeDensity_atom(V_PS_ref,II,JJ,KK,xx(1),S); + + [II_rb,JJ_rb,KK_rb] = ndgrid(ii_s:ii_e,jj_s:jj_e,kk_s:kk_e); + Rowcount_rb = (KK_rb-1)*S.Nx*S.Ny + (JJ_rb-1)*S.Nx + II_rb; + sz = size(S.b(Rowcount_rb)); + S.b(Rowcount_rb) = S.b(Rowcount_rb) + reshape(bJ(II,JJ,KK), sz); + S.b_ref(Rowcount_rb) = S.b_ref(Rowcount_rb) + reshape(bJ_ref(II,JJ,KK),sz); + rho_add = reshape(rho_isolated_atom(II,JJ,KK),sz); + S.rho_at(Rowcount_rb) = S.rho_at(Rowcount_rb) + rho_add; + if(S.nspin == 2) + rho_at_up(Rowcount_rb) = rho_at_up(Rowcount_rb) + (S.Atm(count_typ).Z + S.Atm(count_typ).mag(count_typ_atms))/(2 * S.Atm(count_typ).Z) * rho_add; + rho_at_dn(Rowcount_rb) = rho_at_dn(Rowcount_rb) + (S.Atm(count_typ).Z - S.Atm(count_typ).mag(count_typ_atms))/(2 * S.Atm(count_typ).Z) * rho_add; + end + S.Eself = S.Eself + 0.5 * sum(sum(sum(bJ(II,JJ,KK).*V_PS(II,JJ,KK).*S.W(Rowcount_rb) ))); + S.Eself_ref = S.Eself_ref + 0.5 * sum(sum(sum(bJ_ref(II,JJ,KK).*V_PS_ref(II,JJ,KK).*S.W(Rowcount_rb) ))); + S.V_c(Rowcount_rb) = S.V_c(Rowcount_rb) + reshape(V_PS_ref(II,JJ,KK) - V_PS(II,JJ,KK),sz); + end % end of loop over images (including atom JJ_a) + + % Check if same type of atoms are over + if count_typ_atms == S.Atm(count_typ).n_atm_typ + count_typ_atms = 1; + count_typ = count_typ + 1; + else + count_typ_atms = count_typ_atms + 1; + end +end % end of loop over atoms + +% Scaling by factor -1/(4pi) for b +S.b = (-1/(4*pi))*S.b; +S.Eself = (-1/(4*pi))*S.Eself; + +% Scaling by factor -1/(4pi) for b_ref +S.b_ref = (-1/(4*pi))*S.b_ref; +S.Eself_ref = (-1/(4*pi))*S.Eself_ref; + +% find positive charges and negative charges +S.PosCharge = abs(dot(S.W, S.b)); +S.NegCharge = -S.PosCharge + S.NetCharge; + +% Check for accuracy of b +fprintf(' Integration b = %.12f\n\n',abs(dot(S.W,S.b))); +%assert(abs(dot(S.W,S.b)+S.Nelectron)/S.Nelectron < 1e-4,'Pseudocharge needs improved accuracy!') + +% Check for accuracy of b_ref +fprintf(' Integration b_ref = %.12f\n\n',abs(dot(S.W,S.b_ref))); +%assert(abs(dot(S.W,S.b_ref)+S.Nelectron)/S.Nelectron < 1e-4,'Rerefence Pseudocharge needs improved accuracy!') + + +%************************************************************* +%* Designate rho_at * +%************************************************************* +% Guess for electron density +if S.nspin == 2 + S.rho_at = horzcat(S.rho_at,rho_at_up,rho_at_dn); +end + +%rho_scal = (S.Nelectron/dot(S.W,S.rho_at(:,1))); +%rho_scal = (-dot(S.W,S.b)/dot(S.W,S.rho_at(:,1))); +rho_scal = abs(S.NegCharge/dot(S.W,S.rho_at(:,1))); +S.rho_at = rho_scal*S.rho_at; + +if S.nspin == 2 + netM = dot(S.W,S.rho_at(:,2)) - dot(S.W,S.rho_at(:,3)); + fprintf('======================================\n'); + fprintf(' Net initial magnetization is: % .15f \n', netM); + fprintf('======================================\n\n'); +end + +fprintf(' ****************************************\n'); +fprintf(' * Eself_ref = %f *\n',S.Eself_ref); +fprintf(' ****************************************\n'); + +%************************************************************* +%* Calculate E_corr * +%************************************************************* +S.E_corr = 0.5*sum((S.b_ref+S.b).*S.V_c.*S.W) + S.Eself - S.Eself_ref; +%fprintf('Eself: %.15f, E_corr: %.15f \n',S.Eself,S.E_corr); + +fprintf(' Done. (%f s)\n',toc(t1)); + +end diff --git a/src/calculate_nloc_projector.m b/src/calculate_nloc_projector.m new file mode 100644 index 00000000..ef7f1b0a --- /dev/null +++ b/src/calculate_nloc_projector.m @@ -0,0 +1,283 @@ +function Atom = calculate_nloc_projector(S) +% @brief calculate_nloc_projector(S) calculates nonlocal projectors for +% each atom. +% +% @param S A struct that contains the relevant fields. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +t1 = tic; +fprintf('\n Starting calculating nonlocal projectors ...\n'); + +% initialization +Atom = repmat(struct([]),[1,S.n_atm]); + +% Pseudocharge generation and self energy calculation +count_typ = 1; +count_typ_atms = 1; + +for JJ_a = 1:S.n_atm % loop over all the atoms + % Load pseudopotential file and isolated atom electron density + lloc = S.Atm(count_typ).lloc; + lmax = S.Atm(count_typ).lmax; + Atom(JJ_a).lloc = lloc; + Atom(JJ_a).lmax = lmax; + Atom(JJ_a).psptyp = S.Atm(count_typ).psptyp; + if S.Atm(count_typ).psptyp == 1 + Atom(JJ_a).nproj = S.Atm(count_typ).nproj; + end + + % Atom position of atom JJ_a + x0 = S.Atoms(JJ_a,1); + y0 = S.Atoms(JJ_a,2); + z0 = S.Atoms(JJ_a,3); + + % Note the S.dx, S.dy, S.dz terms are to ensure the image rc-region overlap w/ fund. domain + if (S.cell_typ == 1) + rcx = S.Atm(count_typ).rc; + rcy = S.Atm(count_typ).rc; + rcz = S.Atm(count_typ).rc; + else + rcx = S.Atm(count_typ).rb_x; + rcy = S.Atm(count_typ).rb_y; + rcz = S.Atm(count_typ).rb_z; + end + + if S.BCx == 0 + n_image_xl = floor((S.Atoms(JJ_a,1) + rcx)/S.L1); + n_image_xr = floor((S.L1 - S.Atoms(JJ_a,1)+rcx-S.dx)/S.L1); + else + n_image_xl = 0; + n_image_xr = 0; + end + + if S.BCy == 0 + n_image_yl = floor((S.Atoms(JJ_a,2) + rcy)/S.L2); + n_image_yr = floor((S.L2 - S.Atoms(JJ_a,2)+rcy-S.dy)/S.L2); + else + n_image_yl = 0; + n_image_yr = 0; + end + + if S.BCz == 0 + n_image_zl = floor((S.Atoms(JJ_a,3) + rcz)/S.L3); + n_image_zr = floor((S.L3 - S.Atoms(JJ_a,3)+rcz-S.dz)/S.L3); + else + n_image_zl = 0; + n_image_zr = 0; + end + + % Total No. of images of atom JJ_a (including atom JJ_a) + n_image_total = (n_image_xl+n_image_xr+1) * (n_image_yl+n_image_yr+1) * (n_image_zl+n_image_zr+1); + + % Find the coordinates for all the images + xx_img = (-n_image_xl : n_image_xr) * S.L1 + x0; + yy_img = (-n_image_yl : n_image_yr) * S.L2 + y0; + zz_img = (-n_image_zl : n_image_zr) * S.L3 + z0; + [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = ndgrid(xx_img,yy_img,zz_img); + + % Count for rc-images (images whoes rc-domain have influence in fund. domain) + imgRcCount = 0; + % Loop over all image(s) of atom JJ_a (including atom JJ_a) + for count_image = 1:n_image_total + % Atom position of the image + x0_i = XX_IMG_3D(count_image); + y0_i = YY_IMG_3D(count_image); + z0_i = ZZ_IMG_3D(count_image); + + % Check if the rc-region is inside the domain in Dirichlet BC + % direction + % isInside = (S.BCx == 0 || (S.BCx == 1 && (ii_s>1) && (ii_e1) && (jj_e1) && (kk_e +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech + +% max dialation of volume allowed +% S.max_dilatation = 1.2; + +% relax cell in the periodic dims +S.cellrelax_dims = [1-S.BCx, 1-S.BCy, 1-S.BCz]; +S.cellrelax_ndim = sum(S.cellrelax_dims); + +if S.cellrelax_ndim < 1 + error('Cell relaxation is not allowed for isolated systems!'); +end + +V = S.L1 * S.L2 * S.L3; % volume + +lower_bound = V / S.max_dilatation; +upper_bound = V * S.max_dilatation; + +[optVol,S,~] = Brent(@volume_relax_fun, S, lower_bound, upper_bound, 1e-4, S.TOL_RELAX_CELL, S.max_relax_it); + +% cell size related to optimal volume +V_old = S.L1 * S.L2 * S.L3; +scal = nthroot(optVol / V_old, S.cellrelax_ndim); +if S.cellrelax_dims(1) == 1 + S.L1 = S.L1 * scal; +end +if S.cellrelax_dims(2) == 1 + S.L2 = S.L2 * scal; +end +if S.cellrelax_dims(3) == 1 + S.L3 = S.L3 * scal; +end +S.optVol = optVol; % save optimized volume + +fprintf('\n'); +fprintf(' *****************************************************************\n'); +fprintf(' * Optimized volume: %.9f \n', optVol); +fprintf(' * Optimized cell size: %.9f %.9f %.9f\n',S.L1,S.L2,S.L3); +fprintf(' *****************************************************************\n'); +fprintf('\n'); + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function [max_P_stress,S] = volume_relax_fun(S, Vol) +% Calculate principle stress for new volume + +% update cell length (mesh size) related initialization and atom positions +% TODO: Need to go through msparc.m and initialization.m to find out full +% list + + +S = reinitialize_cell_mesh(S, Vol); + +fprintf('\n'); +fprintf(' **************************************************\n'); +fprintf(' Reinitialization for relax step # %d\n',S.Relax_iter); +fprintf(' Volume: %-15.10f\n',Vol); +fprintf(' Cell : %.10f %.10f %.10f\n',S.L1,S.L2,S.L3); +fprintf(' Mesh : %f %f %f\n',S.dx,S.dy,S.dz); +fprintf(' rb : %.2f %.2f %.2f\n',[S.Atm(:).rb_x,S.Atm(:).rb_y,S.Atm(:).rb_z]'); +fprintf(' **************************************************\n'); + +% evaluate stress +S.Calc_stress = 1; % make sure stress calculation is on +[~,~,S] = electronicGroundStateAtomicForce(reshape(S.Atoms',[],1),S); + +% print the result in .geopt file +if S.PrintRelaxout == 1 + PrintCellRelax(S); +end + +S.ForceCount = S.ForceCount + 1; +S.Relax_iter = S.Relax_iter + 1; + +% find the max principle stress in the relaxed dimensions +ind = (S.cellrelax_dims ~= 0); + +%max_P_stress = max(eig(S.Stress(ind,ind))); +max_P_stress = sum(diag(S.Stress(ind,ind)))/S.cellrelax_ndim; + +end + + +function S = reinitialize_cell_mesh(S, Vol) +% Once Volume is updated, the cell dimensions and mesh sized will be +% updated. All variables related to cell length and mesh size have to be +% updated as well. +% +% S.L1, S.L2, S.L3 +% S.dx, S.dy, S.dz, S.dV +% finite-difference weights +% S.Atoms +% S.rb +% discrete Laplacian, gradient + +if Vol <= 0.0 + error('Volume has become 0 or negative!'); +end + +Vol_old = S.L1 * S.L2 * S.L3; % old volume + +% scaling factor +scal = nthroot(Vol / Vol_old, S.cellrelax_ndim); + +% Calculate new length corresponding to volume Vol +if S.cellrelax_dims(1) == 1 + S.L1 = S.L1 * scal; +end +if S.cellrelax_dims(2) == 1 + S.L2 = S.L2 * scal; +end +if S.cellrelax_dims(3) == 1 + S.L3 = S.L3 * scal; +end + +% Calculate new atom Cartesian coordinates +if S.cellrelax_dims(1) == 1 + S.Atoms(:,1) = S.Atoms(:,1) * scal; + for ityp = 1:S.n_typ + if (S.IsFrac(ityp) == 0) + S.Atm(ityp).coords(:,1) = S.Atm(ityp).coords(:,1) * scal; + end + end +end + +if S.cellrelax_dims(2) == 1 + S.Atoms(:,2) = S.Atoms(:,2) * scal; + for ityp = 1:S.n_typ + if (S.IsFrac(ityp) == 0) + S.Atm(ityp).coords(:,2) = S.Atm(ityp).coords(:,2) * scal; + end + end +end + +if S.cellrelax_dims(3) == 1 + S.Atoms(:,3) = S.Atoms(:,3) * scal; + for ityp = 1:S.n_typ + if (S.IsFrac(ityp) == 0) + S.Atm(ityp).coords(:,3) = S.Atm(ityp).coords(:,3) * scal; + end + end +end + + +% update mesh size +if S.cellrelax_dims(1) == 1 + S.dx = S.dx * scal; +end +if S.cellrelax_dims(2) == 1 + S.dy = S.dy * scal; +end +if S.cellrelax_dims(3) == 1 + S.dz = S.dz * scal; +end +S.dV = S.dx * S.dy * S.dz * S.Jacb; + +% Weights for spatial integration over domain +% Weights for spatial integration over domain +% S.W = IntgWts(S.Nx,S.Ny,S.Nz,S.BCx,S.BCy,S.BCz,S.xin,S); +if S.cell_typ == 1 || S.cell_typ == 2 + S.W = ones(S.N,1) * (S.dx*S.dy*S.dz*S.Jacb); +else + S.W = IntgWts(S.Nx,S.Ny,S.Nz,S.BCx,S.BCy,S.BCz,S.xin,S); +end +% Brillouin-Zone Sampling +S = Generate_kpts(S); + +% Create spherical harmonics for poisson solve for isolated clusters +if (S.BCx == 1 && S.BCy == 1 && S.BCz == 1) + % Calculate Spherical Harmonics with origin shifted to the center of the domain + xx_aug = (0-S.FDn:S.Nx+S.FDn-1)*S.dx;% - L1/2; + yy_aug = (0-S.FDn:S.Ny+S.FDn-1)*S.dy;% - L2/2; + zz_aug = (0-S.FDn:S.Nz+S.FDn-1)*S.dz;% - L3/2; + [XX_AUG_3D,YY_AUG_3D,ZZ_AUG_3D] = ndgrid(xx_aug,yy_aug,zz_aug); + % Find distances + RR_AUG_3D = calculateDistance(XX_AUG_3D,YY_AUG_3D,ZZ_AUG_3D,S.L1/2,S.L2/2,S.L3/2,S); + + XX_AUG = reshape(XX_AUG_3D,[],1); + YY_AUG = reshape(YY_AUG_3D,[],1); + ZZ_AUG = reshape(ZZ_AUG_3D,[],1); + RR_AUG = reshape(RR_AUG_3D,[],1); + + S.RR_AUG = RR_AUG; + S.RR_AUG_3D = RR_AUG_3D; + + in_flag = ones(S.Nx+2*S.FDn,S.Ny+2*S.FDn,S.Nz+2*S.FDn); + in_flag(1:S.FDn,:,:) = 0; + in_flag(:,1:S.FDn,:) = 0; + in_flag(:,:,1:S.FDn) = 0; + in_flag(S.FDn+S.Nx+1:end,:,:) = 0; + in_flag(:,S.FDn+S.Ny+1:end,:) = 0; + in_flag(:,:,S.FDn+S.Nz+1:end) = 0; + isIn = (in_flag~=0); + + S.isIn = isIn; + S.RR = RR_AUG(isIn); + + pos_node_cart = coordinateTransformation(S,[XX_AUG,YY_AUG,ZZ_AUG],'noncart2cart_dis'); + pos_atm_cart = coordinateTransformation(S,[S.L1/2,S.L2/2,S.L3/2],'noncart2cart_dis'); + XX_AUG = bsxfun(@minus,pos_node_cart(:,1),pos_atm_cart(:,1)); + YY_AUG = bsxfun(@minus,pos_node_cart(:,2),pos_atm_cart(:,2)); + ZZ_AUG = bsxfun(@minus,pos_node_cart(:,3),pos_atm_cart(:,3)); + + l_cut = 6; + SH = repmat(struct([]),l_cut+1,1); + for l = 0:l_cut + for m = -l:l + SH(l+1).Ylm_AUG(:,m+l+1) = sphericalHarmonics(XX_AUG,YY_AUG,ZZ_AUG,l,m,'real'); + Ylm_AUG_TEMP = SH(l+1).Ylm_AUG(:,m+l+1); + SH(l+1).Ylm(:,m+l+1) = Ylm_AUG_TEMP(isIn); + % SH(l+1).Ylm(:,m+l+1) = sphericalHarmonics(XX,YY,ZZ,l,m,'real'); + end + end + + S.l_cut = l_cut; + S.SH = SH; +end + +% first find effective mesh size +dx2_inv = 1/(S.dx * S.dx); +dy2_inv = 1/(S.dy * S.dy); +dz2_inv = 1/(S.dz * S.dz); +h_eff = sqrt(3.0 / (dx2_inv + dy2_inv + dz2_inv)); + +% Update chebyshev polynomial degree if larger npl is required +S.npl = max(Mesh2ChebDegree(h_eff), S.npl); + +% update precond_tol if more strict tol is required for new mesh size +S.precond_tol = min(h_eff * h_eff * 0.001, S.precond_tol); + +% Calculate rb +S = Calculate_rb(S); + +% Calculate discrete laplacian (1D) and discrete gradient indices' values +S = lapIndicesValues_1d(S); +S = gradIndicesValues(S); + +% Calculate discrete laplacian +[DL11,DL22,DL33,DG1,DG2,DG3] = blochLaplacian_1d(S,[0 0 0]); +if S.cell_typ < 3 + S.Lap_std = S.lapc_T(1,1) * kron(speye(S.Nz),kron(speye(S.Ny),DL11)) + S.lapc_T(2,2) * kron(speye(S.Nz),kron(DL22,speye(S.Nx))) + ... + S.lapc_T(3,3) * kron(DL33,kron(speye(S.Ny),speye(S.Nx))) ; + if (S.cell_typ == 2) + MDL = S.lapc_T(1,2) * kron(speye(S.Nz),kron(DG2,DG1)) + S.lapc_T(2,3) * kron(DG3,kron(DG2,speye(S.Nx))) + ... + S.lapc_T(1,3) * kron(DG3,kron(speye(S.Ny),DG1)) ; + S.Lap_std = S.Lap_std + MDL; + end +elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + S.Lap_std = kron(speye(S.Nz),kron(speye(S.Ny),(DL11+DG1))) + kron(DL33,kron(speye(S.Ny),speye(S.Nx))) + ... + kron(speye(S.Nz),kron(DL22,S.R2inv)); + if (S.cell_typ == 4 || S.cell_typ == 5) + MDL = kron(speye(S.Nz),kron(DL22,speye(S.Nx))) + kron(DG3,kron(DG2,speye(S.Nx))); + S.Lap_std = S.Lap_std + MDL; + end +end + +% Calculate discrete gradient +S.grad_1 = blochGradient(S,[0 0 0],1); +S.grad_2 = blochGradient(S,[0 0 0],2); +S.grad_3 = blochGradient(S,[0 0 0],3); + +% Calculate preconditioners for negative discrete laplacian +[S.LapPreconL, S.LapPreconU] = ilu(S.Lap_std,struct('droptol',1e-5)); + +end + + +function [x, S, err] = Brent(FUN, S, x1, x2, tol, tol_f, max_iter) +%@brief Brent's method for finding the root of a function. +% +%@param FUN(x;S) Function handle who's root will be evaluated. +%@param tol Tolerance for minimum x interval to perform bisection. +%@param tol_f Tolerance for f(x) to be considered close enough to 0 +% +%@ref W.H. Press, Numerical recepies 3rd edition: The art of scientific +% computing, Cambridge university press, 2007. +% +EPSILON = eps; % double precision 2^-52 = 2.22e-16 +err = 0; + +a = x1; +b = x2; +c = x2; + +[fa,S] = FUN(S,a); +[fb,S] = FUN(S,b); + +%printf("f(%f) = %f, f(%f) = %f\n", x1, fa, x2, fb); +if((fa > 0.0 && fb > 0.0) || (fa < 0.0 && fb < 0.0)) + x = 0.0; err = 1; % error flag + error('Root must be within the given range (x1, x2) in Brent''s method'); +end +fc = fb; + +for iter = 1:max_iter + if((fb > 0.0 && fc > 0.0) || (fb < 0.0 && fc < 0.0)) + c = a; fc = fa; + e = b-a; + d = b-a; + end + if ( abs(fc) < abs(fb) ) + a = b; b = c; c = a; + fa = fb; fb = fc; fc = fa; + end + tol1 = 2.0 * EPSILON * abs(b) + 0.5 * tol; + xm = 0.5*(c-b); + %if(abs(xm) <= tol1 || abs(fb) < EPSILON) + if(abs(xm) <= tol1 || abs(fb) < tol_f) + x = b; + fprintf(' Brent''s (bisection) method converged in %d iterations\n',iter); + return; + end + if(abs(e) >= tol1 && abs(fa) > abs(fb)) + % attempt inverse quadratic interpolation + s = fb / fa; + if( a == c) + p = 2.0 * xm * s; + q = 1.0 - s; + else + q = fa / fc; r = fb / fc; + p = s * (2.0 * xm * q * (q - r) - (b - a) * (r - 1.0)); + q = (q - 1.0) * (r - 1.0) * (s - 1.0); + end + if(p > 0.0) + %check whether in bounds + q = -q; + end + p = abs(p); + tol1q = tol1 * q; + min1 = 3.0 * xm * q - abs(tol1q); + eq = e * q; + min2 = abs(eq); + if(2.0 * p < min(min1,min2)) + %accept interpolation + e = d; d = p / q; + else + % Bounds decreasing too slowly, use bisection + d = xm; e = d; + end + else + d = xm; e = d; + end + % move last best guess to a + a = b; fa = fb; + + if (abs(d) > tol1) + % evaluate new trial root + b = b + d; + else + b = b + SIGN(tol1, xm); + end + [fb,S] = FUN(S,b); +end + +%x = 0.0; +err = 1; % error flag +fprintf(' Maximum iterations exceeded in brents root finding method...exiting\n'); + +end + + +%%%%%%%%%%%%%%%%%%%%%%% +function y = SIGN(a,b) +% y = abs(a) * sign(b); +if b > 0.0 + y = abs(a); +else + y = -abs(a); +end +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function npl = Mesh2ChebDegree(h) + % the relation between h and npl is fit with a cubic polynomial + % p(x) = p3 * x^3 + p2 * x^2 + p1 * x + p0. + p3 = -700. / 3.; + p2 = 1240. / 3.; + p1 = -773. / 3.; + p0 = 1078. / 15.; + if (h > 0.7) + npl = 14; + else + npl = ((p3 * h + p2) * h + p1) * h + p0; + end + npl = round(npl); +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function S = Calculate_rb(S) +% Starting and ending indices of b-region +if (S.cell_typ == 1 || S.cell_typ == 2) + pos_atm_x = 0; % atom location in x-direction + pos_atm_y = 0; % atom location in y-direction + pos_atm_z = 0; % atom location in z-direction + rb_up_x = 12; + f_rby = @(y) y; + rb_up_y = f_rby(12); + rb_up_z = 12; + +elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + pos_atm_x = S.xmax_at; % maximum R coordinate of any atom + pos_atm_y = 0; % atom location in theta-direction + pos_atm_z = 0; % atom location in z-direction + rb_up_x = S.xvac; % Radial direction vacuum + f_rby = @(y) acos(1 - y^2/(2*pos_atm_x^2)); + rb_up_y = f_rby(12); % Theta direction + rb_up_z = 12; % z-direction + +end +ii_s_temp = -ceil(rb_up_x/S.dx); +ii_e_temp = ceil(rb_up_x/S.dx); +jj_s_temp = -ceil(rb_up_y/S.dy); +jj_e_temp = ceil(rb_up_y/S.dy); +kk_s_temp = 0; +kk_e_temp = ceil(rb_up_z/S.dz); +xx_temp = pos_atm_x + (ii_s_temp-S.FDn:ii_e_temp+S.FDn)*S.dx; +yy_temp = pos_atm_y + (jj_s_temp-S.FDn:jj_e_temp+S.FDn)*S.dy; +zz_temp = pos_atm_z + (kk_s_temp-S.FDn:kk_e_temp+S.FDn)*S.dz; +[XX_3D_temp,YY_3D_temp,ZZ_3D_temp] = ndgrid(xx_temp,yy_temp,zz_temp); +Nx = (ii_e_temp-ii_s_temp)+1; +Ny = (jj_e_temp-jj_s_temp)+1; +Nz = (kk_e_temp-kk_s_temp)+1; +% Find distances +dd_temp = calculateDistance(XX_3D_temp,YY_3D_temp,ZZ_3D_temp,pos_atm_x,pos_atm_y,pos_atm_z,S); + +% Find integration weights +W_temp = IntgWts(Nx,Ny,Nz,1,1,1,xx_temp(S.FDn+1),S); % 1 - dirichlet BC on the boundary nodes +W_temp = reshape(W_temp,Nx,Ny,Nz); + +% Find VJ and bJ +for ityp = 1:S.n_typ + V_PS_temp = zeros(size(dd_temp)); + IsLargeThanRmax = dd_temp > S.Atm(ityp).r_grid_vloc(end); + V_PS_temp(IsLargeThanRmax) = -S.Atm(ityp).Z; + V_PS_temp(~IsLargeThanRmax) = interp1(S.Atm(ityp).r_grid_vloc, ... + S.Atm(ityp).r_grid_vloc.*S.Atm(ityp).Vloc, dd_temp(~IsLargeThanRmax), 'spline'); + + V_PS_temp = V_PS_temp./dd_temp; + V_PS_temp(dd_temp S.pseudocharge_tol && count <= 100 && rb_x <= rb_up_x && rb_y <= rb_up_y && rb_z <= rb_up_z ) + rb_x = rb_x + S.dx; + rb_z = rb_z + S.dz; + rb_y = f_rby(max(rb_x,rb_z)); + ii_rb = -1*ii_s_temp+S.FDn-floor(rb_x/S.dx)+1:-1*ii_s_temp+S.FDn+floor(rb_x/S.dx)+1; + jj_rb = -1*jj_s_temp+S.FDn-floor(rb_y/S.dy)+1:-1*jj_s_temp+S.FDn+floor(rb_y/S.dy)+1; + kk_rb = S.FDn+1:S.FDn+floor(rb_z/S.dz)+1; + err_rb = abs(sum(sum(sum(W_temp(ii_rb-S.FDn,jj_rb-S.FDn,kk_rb-S.FDn).*b_temp(ii_rb,jj_rb,kk_rb))))*2 + S.Atm(ityp).Z); + fprintf(' rb = {%.3f %.3f %.3f}, int_b = %.15f, err_rb = %.3e\n',rb_x,rb_y,rb_z,2*sum(sum(sum(W_temp(ii_rb-S.FDn,jj_rb-S.FDn,kk_rb-S.FDn).*b_temp(ii_rb,jj_rb,kk_rb)))),err_rb); + count = count + 1; + end + + assert(rb_x<=rb_up_x && rb_y<=rb_up_y && rb_z<=rb_up_z,'Need to increase upper bound for rb!'); + S.Atm(ityp).rb_x = rb_x; + S.Atm(ityp).rb_y = rb_y; + S.Atm(ityp).rb_z = rb_z; + % S.Atm(ityp).rb_x = ceil(rb_x/S.dx-1e-12)*S.dx; % + S.dx; + % S.Atm(ityp).rb_y = ceil(rb_y/S.dy-1e-12)*S.dy; % + S.dy; + % S.Atm(ityp).rb_z = ceil(rb_z/S.dz-1e-12)*S.dz; % + S.dz; + fprintf(' rb = {%.3f %.3f %.3f}\n',S.Atm(ityp).rb_x,S.Atm(ityp).rb_y,S.Atm(ityp).rb_z); +end + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function [W] = IntgWts(Nx,Ny,Nz,BCx,BCy,BCz,xin,S) + if S.cell_typ == 1 || S.cell_typ == 2 + W_x = ones(Nx,1)*S.dx; + W_x(1) = W_x(1) * (1-BCx*0.5); + W_x(Nx) = W_x(Nx) * (1-BCx*0.5); + + W_y = ones(Ny,1)*S.dy; + W_y(1) = W_y(1) * (1-BCy*0.5); + W_y(Ny) = W_y(Ny) * (1-BCy*0.5); + + W_z = ones(Nz,1)*S.dz; + W_z(1) = W_z(1) * (1-BCz*0.5); + W_z(Nz) = W_z(Nz) * (1-BCz*0.5); + + W = kron(W_z,kron(W_y,W_x)) * S.Jacb; + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + W = IntgWts_cychel(Nx,Ny,Nz,BCx,BCy,BCz,xin,S); + end +end + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function PrintCellRelax(S) +% @ brief Function to write relaxation output in .cellopt file +%================================================================ + if S.Relax_iter == 1 + fileID = fopen(S.relaxfname,'w'); + else + fileID = fopen(S.relaxfname,'a'); + end + fprintf(fileID,':RELAXSTEP: %d\n',S.Relax_iter); + + fprintf(fileID,':CELL: %18.10E %18.10E %18.10E\n',S.L1,S.L2,S.L3); + fprintf(fileID,':VOLUME: %18.10E\n',S.L1*S.L2*S.L3); + fprintf(fileID,':LATVEC:\n'); + fprintf(fileID,'%18.10E %18.10E %18.10E \n',S.lat_vec(1,:)); + fprintf(fileID,'%18.10E %18.10E %18.10E \n',S.lat_vec(2,:)); + fprintf(fileID,'%18.10E %18.10E %18.10E \n',S.lat_vec(3,:)); + fprintf(fileID,':STRESS:\n'); + fprintf(fileID,'%18.10E %18.10E %18.10E \n',S.Stress(1,:)); + fprintf(fileID,'%18.10E %18.10E %18.10E \n',S.Stress(2,:)); + fprintf(fileID,'%18.10E %18.10E %18.10E \n',S.Stress(3,:)); + + fclose(fileID); +end + + + + +function [S] = Generate_kpts(S) + nkpt = S.nkpt; + if (S.BCx == 1 && nkpt(1) > 1) + error(' nkpt cannot be greater than 1 in Dirichlet boundary direction (x)'); + end + if (S.BCy == 1 && nkpt(2) > 1) + error(' nkpt cannot be greater than 1 in Dirichlet boundary direction (y)'); + end + if (S.BCz == 1 && nkpt(3) > 1) + error(' nkpt cannot be greater than 1 in Dirichlet boundary direction (z)'); + end + + % Monkhorst-pack grid for Brillouin zone sampling + MPG_typ1 = @(nkpt) (2*(1:nkpt) - nkpt - 1)/2; % MP grid points for infinite group order + MPG_typ2 = @(nkpt) (0:nkpt-1); % MP grid points for finite group order + + if S.cell_typ < 3 + kptgrid_x = (1/nkpt(1)) * MPG_typ1(nkpt(1)); + kptgrid_y = (1/nkpt(2)) * MPG_typ1(nkpt(2)); + kptgrid_z = (1/nkpt(3)) * MPG_typ1(nkpt(3)); + sumx = 0; + sumy = 0; + sumz = 0; + % shift kpoint grid + kptgrid_x = kptgrid_x + S.kptshift(1) * (1/nkpt(1)); + kptgrid_y = kptgrid_y + S.kptshift(2) * (1/nkpt(2)); + kptgrid_z = kptgrid_z + S.kptshift(3) * (1/nkpt(3)); + + % map k-points back to BZ + temp_epsilon = eps; % include the right boundary k-points instead of left + kptgrid_x = mod(kptgrid_x + 0.5 - temp_epsilon, 1) - 0.5 + temp_epsilon; + kptgrid_y = mod(kptgrid_y + 0.5 - temp_epsilon, 1) - 0.5 + temp_epsilon; + kptgrid_z = mod(kptgrid_z + 0.5 - temp_epsilon, 1) - 0.5 + temp_epsilon; + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + kptgrid_x = (1/nkpt(1)) * MPG_typ1(nkpt(1)); + kptgrid_y = (1/nkpt(2)) * MPG_typ2(nkpt(2)); + kptgrid_z = (1/nkpt(3)) * MPG_typ1(nkpt(3)); + sumx = 0; + sumy = nkpt(2); + sumz = 0; + end + + % Scale kpoints + kptgrid_x = (2*pi/S.L1) * kptgrid_x; + kptgrid_y = (2*pi/S.L2) * kptgrid_y; + kptgrid_z = (2*pi/S.L3) * kptgrid_z; + + [kptgrid_X, kptgrid_Y, kptgrid_Z] = ndgrid(kptgrid_x,kptgrid_y,kptgrid_z); + kptgrid = [reshape(kptgrid_X,[],1),reshape(kptgrid_Y,[],1),reshape(kptgrid_Z,[],1)]; + disp('kpoint grid before symmetry:'); + disp(kptgrid); + + tnkpt = prod(nkpt); + wkpt = ones(tnkpt,1)/tnkpt;% weights for k-points + TOL = 1e-8; + % Time-Reversal Symmetry to reduce k-points + if S.TimeRevSym == 1 + Ikpt = zeros(tnkpt,1); + Ikpt_rev = zeros(tnkpt,1); + for ii = 1:tnkpt + for jj = ii+1:tnkpt + if (abs(kptgrid(ii,1) + kptgrid(jj,1) - sumx) < TOL) && (abs(kptgrid(ii,2) + kptgrid(jj,2) - sumy) < TOL) && (abs(kptgrid(ii,3) + kptgrid(jj,3) - sumz) < TOL) + Ikpt(ii) = 1; + Ikpt_rev(jj) = 1; + end + end + end + Ikpt = Ikpt>0.5; + Ikpt_rev = Ikpt_rev>0.5; + wkpt(Ikpt_rev) = 2*wkpt(Ikpt_rev); + kptgrid = kptgrid(~Ikpt,:); + wkpt = wkpt(~Ikpt); + tnkpt = size(wkpt,1); + end + + disp('kpoint grid after symmetry:'); + disp(kptgrid); + % Store into the structure + S.kptgrid = kptgrid; + S.tnkpt = tnkpt; + S.wkpt = wkpt; +end + + diff --git a/src/chargeExtrapolation.m b/src/chargeExtrapolation.m new file mode 100644 index 00000000..5bd6aa41 --- /dev/null +++ b/src/chargeExtrapolation.m @@ -0,0 +1,56 @@ +function S = chargeExtrapolation(S) +% @brief Perform charge extrapolation to get better guess density for +% MD/Relax. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @ref: Dario Alfe, Computer Physics Communication 118 (1999) 31-33 +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech + +% update charge difference (rho_SC - rho_at) histories +S.delta_rho_tm2 = S.delta_rho_tm1; +S.delta_rho_tm1 = S.delta_rho_t; + +% find the difference between the current converged density and rho_at +% note that this is done before new rho_at is calculated +if (S.ForceCount >= 2) + S.delta_rho_t = S.rho(:,1) - S.rho_at(:,1); +end + +% find new extrapolation of charge difference for new rho_guess +% NOTE: this differs from delta_rho_t, delta_rho_tm1, delta_rho_tm2, since +% it is not actually a difference between self-consistent rho and rho_at. +% Instead, it's an extrapolation of the three +if (S.ForceCount >= 4) + A = zeros(2,2); b = zeros(2,1); + r_t_tm1 = S.atom_pos_t(:) - S.atom_pos_tm1(:); + r_tm1_tm2 = S.atom_pos_tm1(:) - S.atom_pos_tm2(:); + r_tp1_t = S.atom_pos_tp1(:) - S.atom_pos_t(:); + A(1,1) = dot(r_t_tm1, r_t_tm1); + A(1,2) = dot(r_t_tm1, r_tm1_tm2); + A(2,2) = dot(r_tm1_tm2, r_tm1_tm2); + A(2,1) = A(1,2); + b(1) = dot(r_tp1_t, r_t_tm1); + b(2) = dot(r_tp1_t, r_tm1_tm2); + % find extrapolation coeff + x = pinv(A) * b; % A might be singular + alpha = x(1); beta = x(2); + S.delta_rho_in_tp1 = (1+alpha) * S.delta_rho_t + ... + (beta-alpha) * S.delta_rho_tm1 - beta * S.delta_rho_tm2; + % S.delta_rho_in_tp1 = (1+alpha)*(S.dV_t/S.dV_tp1) * S.delta_rho_t + ... + % (beta-alpha)*(S.dV_tm1/S.dV_tp1) * S.delta_rho_tm1 - beta*(S.dV_tm2/S.dV_tp1) * S.delta_rho_tm2; +end + +% update atomic position histories +S.atom_pos_tm2 = S.atom_pos_tm1; +S.atom_pos_tm1 = S.atom_pos_t; +S.atom_pos_t = S.atom_pos_tp1; + +% S.dV_tm2 = S.dV_tm1; +% S.dV_tm1 = S.dV_t; +% S.dV_t = S.dV_tp1; + +end + diff --git a/src/chebyshev_filter.m b/src/chebyshev_filter.m new file mode 100644 index 00000000..ce16880a --- /dev/null +++ b/src/chebyshev_filter.m @@ -0,0 +1,44 @@ +function Y = chebyshev_filter(X,m,a,b,a0,DL11,DL22,DL33,DG1,DG2,DG3,Veff,S,kpt_vec) +% @brief CHEBYSHEV_FILTER performs chebyshev fitering on the given +% states. +% +% @param X Current states to be filtered. +% @param m Chebyshev polynomial degree. +% @param a Lower bound of the filter. +% @param b Upper bound of the filter. +% @param a0 Cutoff of the filter. +% +% @ref: +% Y. Zhou, et al, 2016. Parallel Self-Consistent-Field Calculations via +% Chebyshev-Filtered Subspace Acceleration. +% https://www-users.cs.umn.edu/~saad/PDF/umsi-2006-101.pdf +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech + + +% Note: the nonlocal pseudopotential is taken into account +e = (b-a)/2; +c = (b+a)/2; +sigma = e/(a0 - c); sigma1 = sigma; +gamma = 2/sigma1; +% HX = H * X; +HX = h_nonlocal_vector_mult(DL11,DL22,DL33,DG1,DG2,DG3,Veff,X,S,kpt_vec); +Y = (sigma1/e)*(HX-c*X); + +ii = 2; +while(ii <= m) + sigma2 = 1/(gamma - sigma); + % HX = H * Y; + HX = h_nonlocal_vector_mult(DL11,DL22,DL33,DG1,DG2,DG3,Veff,Y,S,kpt_vec); + Ynew = (2*sigma2/e)*(HX - c*Y) - ((sigma*sigma2)*X); + X = Y; + Y = Ynew; + sigma = sigma2; + ii = ii + 1; +end + +end diff --git a/src/coordinateTransformation.m b/src/coordinateTransformation.m new file mode 100644 index 00000000..ffcbc221 --- /dev/null +++ b/src/coordinateTransformation.m @@ -0,0 +1,35 @@ +function Y = coordinateTransformation(S, X, transfrm_typ) +% @ brief Function to perform transformation of quantities like +% distance, gradient etc. from one coordinate system to another +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @param X(Input) N x 3 matrix +% @param Y(Output) N x 3 matrix +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%====================================================================== + + % Non cartesian coordinate -> cartesian coordinate + if (strcmp(transfrm_typ,'noncart2cart_dis')) + if S.cell_typ == 1 + Y = X; + elseif S.cell_typ == 2 + Y = transpose(S.lat_uvec) * X'; + Y = Y'; + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + Y = coordinateTransformation_cychel(S,X,transfrm_typ); + end + elseif (strcmp(transfrm_typ,'cart2noncart_dis')) + if S.cell_typ == 1 + Y = X; + elseif S.cell_typ == 2 + Y = S.grad_T * X'; + Y = Y'; + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + Y = coordinateTransformation_cychel(S,X,transfrm_typ); + end + end +end \ No newline at end of file diff --git a/src/dpseudopot.m b/src/dpseudopot.m new file mode 100644 index 00000000..3daad8a6 --- /dev/null +++ b/src/dpseudopot.m @@ -0,0 +1,20 @@ +function [DX_x,DX_y,DX_z] = dpseudopot(X,II,JJ,KK,XX,YY,ZZ,S) +% @ brief Function to perform gradient of a 3d matrix. +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%====================================================================== + if S.cell_typ <= 2 + DX_x = zeros(size(X)); DX_y = zeros(size(X)); DX_z = zeros(size(X)); + for p = 1:S.FDn + DX_x(II,JJ,KK) = DX_x(II,JJ,KK) + S.w1(p+1)/S.dx*(X(II+p,JJ,KK)-X(II-p,JJ,KK)); + DX_y(II,JJ,KK) = DX_y(II,JJ,KK) + S.w1(p+1)/S.dy*(X(II,JJ+p,KK)-X(II,JJ-p,KK)); + DX_z(II,JJ,KK) = DX_z(II,JJ,KK) + S.w1(p+1)/S.dz*(X(II,JJ,KK+p)-X(II,JJ,KK-p)); + end + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + [DX_x,DX_y,DX_z] = dpseudopot_cychel(X,II,JJ,KK,XX,YY,ZZ,S); + end +end \ No newline at end of file diff --git a/src/eigSolver.m b/src/eigSolver.m new file mode 100644 index 00000000..c29126dd --- /dev/null +++ b/src/eigSolver.m @@ -0,0 +1,224 @@ +function [upper_bound_guess_vecs,psi,EigVal,a0,bup,lambda_cutoff] = eigSolver(S,count,upper_bound_guess_vecs,psi,EigVal,a0,bup,lambda_cutoff) +% @brief Solve the linearized Hamiltonian eigenproblem. +% +% @param count : SCF iteration count. +% @param upper_bound_guess_vecs : guess vector for maximum eigenvector of +% the linearized Hamiltonian. +% @param psi : eigenvectors of the previous linearized +% Hamiltonian. +% @param EigVal : previous eigenvalues +% @param a0 : lower bound for Chebyshev filtering (1st SCF). +% @param bup : upper bound for Chebyshev filtering (1st SCF). +% @param lambda_cutoff : cut-off for chebyshev filtering (1st SCF). +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +if S.ForceCount > 1 + S.rhoTrigger = 1; +end + +if S.parallel ~= 1 + for ks = 1:S.tnkpt*S.nspin + if ks <= S.tnkpt + kpt = ks; + spin = 1; + else + kpt = ks - S.tnkpt; + spin = 2; + end + % Heff = spdiags(S.Veff(:,spin),0,S.N,S.N); + Heff = S.Veff(:,spin); + rng('default'); % Initialize random number generator + rng(ks+1); + %opts = struct('maxit', 10000, 'tol', 1e-6, 'p', S.Nev+10, 'v0', rand(S.N,1), 'isreal', true); + opts = struct('maxit', 100, 'tol', S.TOL_LANCZOS, 'v0', rand(S.N,1)); + kpt_vec = S.kptgrid(kpt,:); + [DL11,DL22,DL33,DG1,DG2,DG3] = blochLaplacian_1d(S,kpt_vec); + Hfun = @(x) h_nonlocal_vector_mult(DL11,DL22,DL33,DG1,DG2,DG3,Heff,x,S,kpt_vec); + if ~(isreal(DL11) && isreal(DL22) && isreal(DL33)) + opts.isreal = false; + end + + if(count == 1) + % Upper bound estimator + opts.maxit = 300; % WARNING: might need more accuracy + if(S.ForceCount == 1) + % For first relaxation step + [upper_bound_guess_vecs(:,ks), bup(ks)] = (eigs(Hfun,S.N,1,'lr',opts)); + bup(ks) = real(bup(ks)) * 1.01; + else + % For subsequent relaxation steps + opts.v0 = S.upper_bound_guess_vecs(:,ks); + [upper_bound_guess_vecs(:,ks), bup(ks)] = eigs(Hfun,S.N,1,'lr',opts) ; + bup(ks) = real(bup(ks)) * 1.01; + end + % Lower bound estimator + if(S.ForceCount == 1) + % For first relaxation step + a0(ks) = real(eigs(Hfun,S.N,1,'sr',opts)) - 0.1; + else + % For subsequent relaxation steps use lowest eigenvalue + a0(ks) = S.EigVal(1,ks); + end + % Always use this on every first SCF of relaxation + %lambda_cutoff(ks) = 0.5 * (bup(ks) + a0(ks)); + else + % For subsequent steps + if (count > S.rhoTrigger) + if S.chefsibound_flag == 1 + % Upper bound + opts.tol = S.TOL_LANCZOS; % WARNING: might need more accuracy than the default + opts.v0 = S.upper_bound_guess_vecs(:,ks); + [upper_bound_guess_vecs(:,ks), bup(ks)] = eigs(Hfun,S.N,1,'lr',opts); + bup(ks) = real(bup(ks)) * 1.01; + end + % Lower bound + a0(ks) = S.EigVal(1,ks); + end + % Set the filter cut off + %S.lambda_f + log10(1e6-1)/S.bet + 0.5; + %lambda_cutoff(ks) = S.EigVal(S.Nev,ks) + 0.10; + end + + if count == 1 && S.ForceCount == 1 + lambda_cutoff(ks) = 0.5 * (bup(ks) + a0(ks)); + else + % Set the filter cut off + %S.lambda_f + log10(1e6-1)/S.bet + 0.5; + lambda_cutoff(ks) = S.EigVal(S.Nev,ks) + 0.10; + end + + % fprintf('filter cutoff = %f, lower bound = %f, upper bound = %f\n',lambda_cutoff(ks),a0(ks),bup(ks)); + % Chebyshev filtering + psi(:,:,ks) = chebyshev_filter(psi(:,:,ks),S.npl,lambda_cutoff(ks),bup(ks),a0(ks),DL11,DL22,DL33,DG1,DG2,DG3,Heff,S,kpt_vec); + psi(:,:,ks) = orth(psi(:,:,ks)); + Nev1 = size(psi(:,:,ks),2); % WARNING: ORTH(psi) might change the size of psi, that's why we update Nev + assert(Nev1 == S.Nev,'Number of states have changed within SCF'); + + % Subspace Hamiltonian + Hs = psi(:,:,ks)' * h_nonlocal_vector_mult(DL11,DL22,DL33,DG1,DG2,DG3,Heff,psi(:,:,ks),S,kpt_vec); + + % Solve subspace eigenproblem, + if S.cell_typ < 3 + Hs = 0.5 * (Hs + Hs'); + end + [Q, Q1] = eig(Hs); + EigVal(:,ks) = real(diag(Q1)); % WARNING: Taking real part only! + + % subspace rotation + psi(:,:,ks) = psi(:,:,ks) * Q; + + % Normalize psi, s.t. integral(psi_new' * psi_new) = 1 + scfac = 1 ./ sqrt(sum(repmat(S.W,1,S.Nev) .* (psi(:,:,ks) .* conj(psi(:,:,ks))),1)); + % psi(:,:,ks) = psi(:,:,ks) * diag(scfac); + psi(:,:,ks) = bsxfun(@times, psi(:,:,ks), scfac); + end +else + % Before getting into parfor, set to use only one thread + LASTN = maxNumCompThreads(1); + parfor (ks = 1:S.tnkpt*S.nspin, S.num_worker_heuristic) + if ks <= S.tnkpt + kpt = ks; + spin = 1; + else + kpt = ks - S.tnkpt; + spin = 2; + end + % Heff = spdiags(S.Veff(:,spin),0,S.N,S.N); + Heff = S.Veff(:,spin); + rng('default'); % Initialize random number generator + rng(ks+1); + %opts = struct('maxit', 10000, 'tol', 1e-6, 'p', S.Nev+10, 'v0', rand(S.N,1), 'isreal', true); + opts = struct('maxit', 100, 'tol', S.TOL_LANCZOS, 'v0', rand(S.N,1)); + kpt_vec = S.kptgrid(kpt,:); + [DL11,DL22,DL33,DG1,DG2,DG3] = blochLaplacian_1d(S,kpt_vec); + Hfun = @(x) h_nonlocal_vector_mult(DL11,DL22,DL33,DG1,DG2,DG3,Heff,x,S,kpt_vec); + if ~(isreal(DL11) && isreal(DL22) && isreal(DL33)) + opts.isreal = false; + end + + if (count == 1) + % Upper bound estimator + opts.maxit = 300; % WARNING: might need more accuracy + if(S.ForceCount == 1) + % For first relaxation step + [upper_bound_guess_vecs(:,ks), bup(ks)] = (eigs(Hfun,S.N,1,'lr',opts)); + bup(ks) = real(bup(ks)) * 1.01; + else + % For subsequent relaxation steps + opts.v0 = S.upper_bound_guess_vecs(:,ks); + [upper_bound_guess_vecs(:,ks), bup(ks)] = eigs(Hfun,S.N,1,'lr',opts) ; + bup(ks) = real(bup(ks)) * 1.01; + end + % Lower bound estimator + if(S.ForceCount == 1) + % For first relaxation step + a0(ks) = real(eigs(Hfun,S.N,1,'sr',opts)) - 0.1; + else + % For subsequent relaxation steps use lowest eigenvalue + a0(ks) = S.EigVal(1,ks); + end + % Always use this on every first SCF of relaxation + %lambda_cutoff(ks) = 0.5 * (bup(ks) + a0(ks)); + else + % For subsequent steps + if (count > S.rhoTrigger) + if S.chefsibound_flag == 1 + % Upper bound + opts.tol = S.TOL_LANCZOS; % WARNING: might need more accuracy than the default + opts.v0 = S.upper_bound_guess_vecs(:,ks); + [upper_bound_guess_vecs(:,ks), bup(ks)] = eigs(Hfun,S.N,1,'lr',opts); + bup(ks) = real(bup(ks)) * 1.01; + end + % Lower bound + a0(ks) = S.EigVal(1,ks); + end + % Set the filter cut off + %S.lambda_f + log10(1e6-1)/S.bet + 0.5; + %lambda_cutoff(ks) = S.EigVal(S.Nev,ks) + 0.10; + end + + if count == 1 && S.ForceCount == 1 + lambda_cutoff(ks) = 0.5 * (bup(ks) + a0(ks)); + else + % Set the filter cut off + %S.lambda_f + log10(1e6-1)/S.bet + 0.5; + lambda_cutoff(ks) = S.EigVal(S.Nev,ks) + 0.10; + end + + % fprintf('filter cutoff = %f, lower bound = %f, upper bound = %f\n',lambda_cutoff(ks),a0(ks),bup(ks)); + % Chebyshev filtering + psi(:,:,ks) = chebyshev_filter(psi(:,:,ks),S.npl,lambda_cutoff(ks),bup(ks),a0(ks),DL11,DL22,DL33,DG1,DG2,DG3,Heff,S,kpt_vec); + psi(:,:,ks) = orth(psi(:,:,ks)); + Nev1 = size(psi(:,:,ks),2); % WARNING: ORTH(psi) might change the size of psi, that's why we update Nev + assert(Nev1 == S.Nev,'Number of states have changed within SCF'); + + % Subspace Hamiltonian + Hs = psi(:,:,ks)' * h_nonlocal_vector_mult(DL11,DL22,DL33,DG1,DG2,DG3,Heff,psi(:,:,ks),S,kpt_vec); + + % Solve subspace eigenproblem, + if S.cell_typ < 3 + Hs = 0.5 * (Hs + Hs'); + end + [Q, Q1] = eig(Hs); + EigVal(:,ks) = real(diag(Q1)); % WARNING: Taking real part only! + + % subspace rotation + psi(:,:,ks) = psi(:,:,ks) * Q; + + % Normalize psi, s.t. integral(psi_new' * psi_new) = 1 + scfac = 1 ./ sqrt(sum(repmat(S.W,1,S.Nev) .* (psi(:,:,ks) .* conj(psi(:,:,ks))),1)); + % psi(:,:,ks) = psi(:,:,ks) * diag(scfac); + psi(:,:,ks) = bsxfun(@times, psi(:,:,ks), scfac); + end + + % After parfor, reset the number of threads as before + maxNumCompThreads(LASTN); +end + + diff --git a/src/electronDensity.m b/src/electronDensity.m new file mode 100644 index 00000000..525d93ce --- /dev/null +++ b/src/electronDensity.m @@ -0,0 +1,30 @@ +function S = electronDensity(S) +% @brief Calculate new density based on the new states. +% +% @param S A struct that contains the relevant fields. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% +S.rho = 0 * S.rho; +if S.nspin == 1 + for kpt =1:S.tnkpt + S.rho = S.rho + 2*S.wkpt(kpt)* sum( bsxfun(@times,S.psi(:,:,kpt).*conj(S.psi(:,:,kpt)),S.occ(:,kpt)'),2); + end + S.rho = real(S.rho); +else + ks = 1; + for spin =1:S.nspin + for kpt =1:S.tnkpt + S.rho(:,spin+1) = S.rho(:,spin+1) + S.wkpt(kpt)* sum( bsxfun(@times,S.psi(:,:,ks).*conj(S.psi(:,:,ks)),S.occ(:,ks)'),2); + ks = ks + 1; + end + end + S.rho(:,2:3) = real(S.rho(:,2:3)); + S.rho(:,1) = S.rho(:,2) + S.rho(:,3); +end + +end \ No newline at end of file diff --git a/src/electronicGroundStateAtomicForce.m b/src/electronicGroundStateAtomicForce.m new file mode 100644 index 00000000..eb455c10 --- /dev/null +++ b/src/electronicGroundStateAtomicForce.m @@ -0,0 +1,308 @@ +function [atompos_next,AtmForce,S] = electronicGroundStateAtomicForce(atom_pos,S) +% @brief electronicGroundStateAtomicForce(atom_pos,S) calculates the electronic ground +% state atomic force corresponding to the given atom positions. +% +% @param atom_pos Given atom positions (stretched into a (3*n_atoms)-by-1 vector) +% @param atompos_next Atom position for the next relaxation/MD step (in cartesian coordinates) +% @param AtmForce Atomic force as a 3*N x 1 vector +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%============================================================================================== + +tic_relax = tic; +fprintf('\n'); +fprintf(' ###############################################################\n'); +fprintf(' Relaxation step number: %d \n', S.Relax_iter); + +if (S.RelaxFlag || S.MDFlag) + % Reshaping atom positions + atom_pos = transpose(reshape(atom_pos,3,[])); + % update un-mapped atomic positions, for charge extrapolation + S.atom_pos_tp1 = S.atom_pos_tp1 + (atom_pos - S.Atoms_old); + % S.dV_tp1 = S.dV; + % Convert atom coordinates from cartesian to cell coordinates + S.Atoms = coordinateTransformation(S, atom_pos, 'cart2noncart_dis'); +end + +% Check position of atom near the boundary and apply wraparound in case of PBC +S = check_atomlocation(S); + +% perform charge extrapolation (before rho_at is updated) +if (S.RelaxFlag == 1 || S.MDFlag) + S = chargeExtrapolation(S); +end + +% Pseudocharge (and reference), sum atomic charge density, self energy +% (and reference), electrostatic correction +% S.b,S.b_ref,S.Eself,S.Eself_ref,S.rho_at,S.E_corr,S.V_c, S.NegCharge, +% S.PosCharge, S.NetCharge +t_calc_b = tic; + +S = calculate_b_guessRho_Eself(S); + +fprintf(' Time for b calculation: %.3f seconds.\n',toc(t_calc_b)); + +% set up guess electron density (guess rho) +S = initElectrondensity(S); + +% Calculate nonlocal projectors +S.Atom = calculate_nloc_projector(S); + +% Self-consistent Field (SCF) method +S = scf(S); + +%save('rho.mat','-struct','S','rho'); +S.S_Debug.relax(S.Relax_iter).Eself = S.Eself; +S.S_Debug.relax(S.Relax_iter).Eself_ref = S.Eself_ref; +S.S_Debug.relax(S.Relax_iter).E_corr = S.E_corr; + +if abs(1-S.occ(1))>1e-6 || abs(S.occ(end))>1e-6 + fprintf('[\b Warning: No. of states is not enough!]\b \n'); + S.S_Debug.relax(S.Relax_iter).occ_check = 1; % 1 means not satisfied +else + S.S_Debug.relax(S.Relax_iter).occ_check = 0; +end + +% Etotal = evaluateTotalEnergy(EigVal,occ,rho,S.b,phi,Vxc,S.W,S.bet,S.Eself,S.E_corr,1) ; + +fprintf('\n'); +fprintf(' **********************************************************\n'); +fprintf(' * Energy per unit cell = %11.9f Ha. *\n', S.Etotal); +fprintf(' * Energy per atom = %11.9f Ha. *\n', S.Etotal / S.n_atm); +fprintf(' **********************************************************\n'); + +% write to output file +outfname = S.outfname; +fileID = fopen(outfname,'a'); +if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); +end +fprintf(fileID,'====================================================================\n'); +fprintf(fileID,' Energy \n'); +fprintf(fileID,'====================================================================\n'); +fprintf(fileID,'Free energy per atom :%18.10E (Ha/atom)\n', S.Etotal / S.n_atm); +fprintf(fileID,'Total free energy :%18.10E (Ha)\n', S.Etotal); +fprintf(fileID,'Band structure energy :%18.10E (Ha)\n', S.Eband); +fprintf(fileID,'Exchange correlation energy :%18.10E (Ha)\n', S.Exc); +fprintf(fileID,'Self and correction energy :%18.10E (Ha)\n', S.E_corr-S.Eself); +fprintf(fileID,'Entropy*kb*T :%18.10E (Ha)\n', S.Eent); +fprintf(fileID,'Fermi level :%18.10E (Ha)\n', S.lambda_f); +if S.nspin ~= 1 + fprintf(fileID,'Net Magnetization :%18.10E \n', S.netM); +end +fclose(fileID); + + +% Atomic force calculation +tic_force = tic; +S.force = atomicForce(S); +%S.force = zeros(S.n_atm,3); +force_mat = S.force; +sz_fmat = size(force_mat); +force_corr = sum(force_mat, 1) / sz_fmat(1); +if S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5 + force_corr(1) = 0.0; % x - component + force_corr(2) = 0.0; % y - component +end +S.force = force_mat - repmat(force_corr, sz_fmat(1),1); + +% Apply constraint on atoms by making forces on fixed atoms zero +if S.RelaxFlag || S.MDFlag + S.force = S.force .* S.mvAtmConstraint; +end + +fprintf(' ***********************************************************\n'); +fprintf(' * Atomic Force *\n'); +fprintf(' ***********************************************************\n'); +fprintf(' Drift free forces (Ha/Bohr):\n'); +S.S_Debug.relax(S.Relax_iter).force = S.force; +disp(S.force); +S.abs_force = sqrt(sum(abs(S.force).^2,2)); +fprintf(' Max magnitude of forces (Ha/Bohr):'); +disp(max(S.abs_force)); + +t_force = toc(tic_force); +fprintf('\n Time for calculating forces: %f s.\n', t_force); + +% write forces into .static file if required +if (S.PrintForceFlag == 1 && S.MDFlag == 0 && S.RelaxFlag == 0) + staticfname = S.staticfname; + fileID = fopen(staticfname,'a'); + if (fileID == -1) + error('\n Cannot open file "%s"\n',staticfname); + end + fprintf(fileID, 'Atomic forces (Ha/Bohr):\n'); + fprintf(fileID, '%18.10f %18.10f %18.10f\n', S.force'); + fclose(fileID); +end + +% write force magnitude and timing info. to .out file +outfname = S.outfname; +fileID = fopen(outfname,'a'); +if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); +end + +force_magnitude = sqrt(sum(S.force .* S.force, 2)); +avgF = sum(force_magnitude) / length(force_magnitude); +maxF = max(force_magnitude); + +fprintf(fileID,'Average force :%18.10E (Ha/Bohr)\n',avgF); +fprintf(fileID,'Maximum force :%18.10E (Ha/Bohr)\n',maxF); +fprintf(fileID,'Time for force calculation : %.3f (sec)\n',t_force); +fclose(fileID); + + +% Assign output of function +AtmForce = reshape(S.force',[],1); +AtmForce = - AtmForce; + + +% Perform stress and pressure calculation +if S.Calc_stress + t1 = tic; + Stress = evaluateStress(S); + sigma_inGPa = Stress*2.94210119*(10^4); + pressure = -trace(sigma_inGPa)/3.0; + S.Stress = sigma_inGPa; % store stress tensor + S.Pressure = pressure; % store pressure + fprintf('\n[\b"Stress in GPa"\n\n\n]\b'); + disp(sigma_inGPa); + fprintf('\n Time for calculating stress: %f s.\n\n', toc(t1)); + + outfname = S.outfname; + fileID = fopen(outfname,'a'); + if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); + end + if (S.MDFlag == 0 && S.RelaxFlag == 0) + fprintf(fileID, 'Stress (GPa):\n'); + fprintf(fileID,'%18.10f %18.10f %18.10f\n', sigma_inGPa'); + end + fprintf(fileID,'Pressure :%18.10E (GPa)\n',pressure); + fprintf(fileID,'Maximum stress :%18.10E (GPa)\n',max(max(abs(sigma_inGPa)))); + fprintf(fileID,'Time for stress calculation : %.3f (sec)\n',toc(t1)); + + fclose(fileID); +end + +if (S.Calc_pres && ~S.Calc_stress) + t1 = tic; + Pressure = evaluatePressure(S); + PinGPa = Pressure*2.94210119*(10^4); + S.Pressure = PinGPa; % store pressure + fprintf('\n[\b"Pressure %f Ha/Bohr^3 %f GPa"\n\n\n]\b',Pressure,PinGPa); + fprintf('\n Time for calculating pressure: %f s.\n\n', toc(t1)); + + outfname = S.outfname; + fileID = fopen(outfname,'a'); + if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); + end + fprintf(fileID,'Pressure :%18.10E (GPa)\n',PinGPa); + fprintf(fileID,'Time for pressure calculation : %.3f (sec)\n',toc(t1)); + + fclose(fileID); +end + +% Updating relaxation iteration number +S.S_Debug.relax(S.Relax_iter).relax_time = toc(tic_relax); +if (S.RelaxFlag || S.MDFlag) + fprintf('\n Relaxation step number %d completed in %f s.\n',S.Relax_iter, S.S_Debug.relax(S.Relax_iter).relax_time); + + outfname = S.outfname; + fileID = fopen(outfname,'a'); + if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); + end + fprintf(fileID,'Relax time : %.3f (sec)\n',toc(tic_relax)); + fclose(fileID); + +end +fprintf(' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ \n'); + +atompos_next = 0; +% Reshape the atomic positions for Relax/MD +if S.RelaxFlag || S.MDFlag + %atompos_next = transpose(S.lat_uvec) * S.Atoms'; + atompos_next = coordinateTransformation(S, S.Atoms, 'noncart2cart_dis'); + % update mapped Atomic position history, for keeping track of un-mapped + % positions that are used in charge extrapolation + S.Atoms_old = atompos_next; + atompos_next = reshape(atompos_next',[],1); +end + +end + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function S = initElectrondensity(S) +if (S.ForceCount == 1) + % use sum of the atomic charge densities as rho_guess + S.rho = S.rho_at; +else + % perform charge extrapolation + if ((S.RelaxFlag == 1 || S.MDFlag) && S.ForceCount >= 4) + S.rho(:,1) = S.rho_at(:,1) + S.delta_rho_in_tp1; + S.rho(S.rho(:,1) < 0,1) = S.xc_rhotol; + % update spin up/down densities + if S.nspin ~= 1 + rho_mag = S.rho(:,2) - S.rho(:,3); + S.rho(:,2) = (S.rho(:,1) + rho_mag) * 0.5; + S.rho(:,3) = (S.rho(:,1) - rho_mag) * 0.5; + end + end + % need to scale the density + S.rho = S.rho * abs(S.NegCharge/dot(S.W,S.rho(:,1))); +end + +end + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function S = check_atomlocation(S) +% map atom positions back to the domain if atoms are outside the domain in +% periodic directions or throw an error in Dirichlet directions +if S.BCx == 1 + if (sum(S.Atoms(:,1) >= S.L1 | S.Atoms(:,1) < 0) > 0) + error('Atom coordinates in the first lattice vector direction are out of cell'); + end +else + S.Atoms(S.Atoms(:,1) >= S.L1,1) = S.Atoms(S.Atoms(:,1) >= S.L1,1) - S.L1; + S.Atoms(S.Atoms(:,1) < 0,1) = S.Atoms(S.Atoms(:,1) < 0,1) + S.L1; +end + +if S.BCy == 1 + if (sum(S.Atoms(:,2) >= S.L2 | S.Atoms(:,2) < 0) > 0) + error('Atom coordinates in the second lattice vector direction are out of cell'); + end +else + S.Atoms(S.Atoms(:,2) >= S.L2,2) = S.Atoms(S.Atoms(:,2) >= S.L2,2) - S.L2; + S.Atoms(S.Atoms(:,2) < 0,2) = S.Atoms(S.Atoms(:,2) < 0,2) + S.L2; +end + +if S.BCz == 1 + if (sum(S.Atoms(:,3) >= S.L3 | S.Atoms(:,3) < 0) > 0) + error('Atom coordinates in the third lattice vector direction are out of cell'); + end +else + S.Atoms(S.Atoms(:,3) >= S.L3,3) = S.Atoms(S.Atoms(:,3) >= S.L3,3) - S.L3; + S.Atoms(S.Atoms(:,3) < 0,3) = S.Atoms(S.Atoms(:,3) < 0,3) + S.L3; +end + +end + + + + + + + + + + diff --git a/src/evaluatePressure.m b/src/evaluatePressure.m new file mode 100644 index 00000000..8ba01276 --- /dev/null +++ b/src/evaluatePressure.m @@ -0,0 +1,808 @@ +function pressure = evaluatePressure(S) +% @brief Function to calculate pressure in periodic systems (O(N^3)) +% @authors +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @references +% "On the calculation of the stress tensor in real-space Kohn-Sham +% density functional theory (Sharma et. al. 2018)" +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%================================================================================= + +% Component from Energy related terms calculated explicitly +Dphi_x = S.grad_1*(S.phi); +Dphi_y = S.grad_2*(S.phi); +Dphi_z = S.grad_3*(S.phi); + +P_eng = 0.0; +ks = 1; +for spin = 1:S.nspin + for kpt = 1:S.tnkpt + P_eng = P_eng - S.occfac*2*S.wkpt(kpt)*sum(S.EigVal(:,ks).*S.occ(:,ks)) ; + ks = ks + 1; + end +end + +Drho_x = S.grad_1 * S.rho; +Drho_y = S.grad_2 * S.rho; +Drho_z = S.grad_3 * S.rho; + +P_eng = P_eng + 0.5 * sum(S.rho(:,1) .* S.phi .* S.W) + ... + (1.5 * sum(S.b .* S.phi .* S.W)) + (3*S.E_corr) - 3*S.Eself + ... + (1/4/pi) * sum( S.W .* (S.lapc_T(1,1)*Dphi_x.*Dphi_x + S.lapc_T(2,2)*Dphi_y.*Dphi_y + S.lapc_T(3,3)*Dphi_z.*Dphi_z +... + S.lapc_T(1,2)*Dphi_x.*Dphi_y + S.lapc_T(2,3)*Dphi_y.*Dphi_z + S.lapc_T(1,3)*Dphi_x.*Dphi_z )) ; + +% Contribution from exchange-correlation +if S.nspin == 1 + P_eng = P_eng - sum(S.rho .* S.Vxc .* S.W) + (3*S.Exc) + ... + - S.W' * (S.dvxcdgrho .* (S.lapc_T(1,1)*Drho_x.*Drho_x + S.lapc_T(2,2)*Drho_y.*Drho_y + S.lapc_T(3,3)*Drho_z.*Drho_z +... + S.lapc_T(1,2)*Drho_x.*Drho_y + S.lapc_T(2,3)*Drho_y.*Drho_z + S.lapc_T(1,3)*Drho_z.*Drho_x )); +else + P_eng = P_eng - sum(sum(S.Vxc.*S.rho(:,2:3),2).*S.W) + (3*S.Exc) + ... + - sum(S.W' * (S.dvxcdgrho .* (S.lapc_T(1,1)*Drho_x.*Drho_x + S.lapc_T(2,2)*Drho_y.*Drho_y + S.lapc_T(3,3)*Drho_z.*Drho_z +... + S.lapc_T(1,2)*Drho_x.*Drho_y + S.lapc_T(2,3)*Drho_y.*Drho_z + S.lapc_T(1,3)*Drho_z.*Drho_x ))); +end +% Components from gradient terms + +% initialization + +P_elec = 0; +P_corr = 0; +%psdfilepath = sprintf('%s/PseudopotFiles',S.inputfile_path); +count_typ = 1; +count_typ_atms = 1; +for JJ_a = 1:S.n_atm % loop over all the atoms + % Atom position + x0 = S.Atoms(JJ_a,1); + y0 = S.Atoms(JJ_a,2); + z0 = S.Atoms(JJ_a,3); + % Note the S.dx, S.dy, S.dz terms are to ensure the image rb-region overlap w/ fund. domain + if S.BCx == 0 + n_image_xl = floor((S.Atoms(JJ_a,1) + S.Atm(count_typ).rb_x)/S.L1); + n_image_xr = floor((S.L1 - S.Atoms(JJ_a,1)+S.Atm(count_typ).rb_x-S.dx)/S.L1); + else + n_image_xl = 0; + n_image_xr = 0; + end + + if S.BCy == 0 + n_image_yl = floor((S.Atoms(JJ_a,2) + S.Atm(count_typ).rb_y)/S.L2); + n_image_yr = floor((S.L2 - S.Atoms(JJ_a,2)+S.Atm(count_typ).rb_y-S.dy)/S.L2); + else + n_image_yl = 0; + n_image_yr = 0; + end + + if S.BCz == 0 + n_image_zl = floor((S.Atoms(JJ_a,3) + S.Atm(count_typ).rb_z)/S.L3); + n_image_zr = floor((S.L3 - S.Atoms(JJ_a,3)+S.Atm(count_typ).rb_z-S.dz)/S.L3); + else + n_image_zl = 0; + n_image_zr = 0; + end + + % Total No. of images of atom JJ_a (including atom JJ_a) + n_image_total = (n_image_xl+n_image_xr+1) * (n_image_yl+n_image_yr+1) * (n_image_zl+n_image_zr+1); + % Find the coordinates for all the images + xx_img = [-n_image_xl : n_image_xr] * S.L1 + x0; + yy_img = [-n_image_yl : n_image_yr] * S.L2 + y0; + zz_img = [-n_image_zl : n_image_zr] * S.L3 + z0; + [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = ndgrid(xx_img,yy_img,zz_img); + + % Loop over all image(s) of atom JJ_a (including atom JJ_a) + for count_image = 1:n_image_total + + % Atom position of the image + x0_i = XX_IMG_3D(count_image); + y0_i = YY_IMG_3D(count_image); + z0_i = ZZ_IMG_3D(count_image); + + % Indices of closest grid point to atom + pos_ii = round((x0_i-S.xin) / S.dx) + 1; + pos_jj = round((y0_i-S.yin) / S.dy) + 1; + pos_kk = round((z0_i-S.zin) / S.dz) + 1; + + % Starting and ending indices of b-region + ii_s = pos_ii - ceil(S.Atm(count_typ).rb_x/S.dx+0.5); + ii_e = pos_ii + ceil(S.Atm(count_typ).rb_x/S.dx+0.5); + jj_s = pos_jj - ceil(S.Atm(count_typ).rb_y/S.dy+0.5); + jj_e = pos_jj + ceil(S.Atm(count_typ).rb_y/S.dy+0.5); + kk_s = pos_kk - ceil(S.Atm(count_typ).rb_z/S.dz+0.5); + kk_e = pos_kk + ceil(S.Atm(count_typ).rb_z/S.dz+0.5); + + % Check if the b-region is inside the domain in Dirichlet BC + % direction + isInside = (S.BCx == 0 || (S.BCx == 1 && (ii_s>1) && (ii_e1) && (jj_e1) && (kk_e S.Atm(count_typ).r_grid_vloc(end); + V_PS(IsLargeThanRmax) = -S.Atm(count_typ).Z; + V_PS(~IsLargeThanRmax) = interp1(S.Atm(count_typ).r_grid_vloc, S.Atm(count_typ).r_grid_vloc.*S.Atm(count_typ).Vloc, dd(~IsLargeThanRmax), 'spline'); + + V_PS = V_PS./dd; + V_PS(dd 1e-10); +% yr = yr(dd_nl > 1e-10); +% zr = zr(dd_nl > 1e-10); +% pos = S.Atom(JJ_a).rcImage(img).rc_pos(dd_nl > 1e-10); +% dd_nl = dd_nl(dd_nl > 1e-10); +% [datasites,IA,IC] = unique(dd_nl,'stable'); +% +% UdV_Jl = interp1(S.Atm(count_typ).r_grid_vloc,UdV(:,l+1),datasites,'spline'); +% Chi_spline = spline(datasites,UdV_Jl); +% DChi_spline = ppval(fnder(Chi_spline,1),datasites); +% Chi = UdV_Jl(IC); +% DChi = DChi_spline(IC); +% Ylm = sphericalHarmonics(S.lat_uvec,xr,yr,zr,l,m,'real'); +% [DYlm_dx,DYlm_dy,DYlm_dz] = DYlm(S.lat_uvec,xr,yr,zr,l,m); +% +% integral_2_x = integral_2_x + transpose(conj((DChi.*xr.*Ylm)./dd_nl + Chi.*DYlm_dx) .* S.W(pos)) * ... +% (S.psi(pos,:,kpt).*repmat(xr,1,S.Nev)) * phase_fac; +% integral_2_y = integral_2_y + transpose(conj((DChi.*yr.*Ylm)./dd_nl + Chi.*DYlm_dy) .* S.W(pos)) * ... +% (S.psi(pos,:,kpt).*repmat(yr,1,S.Nev)) * phase_fac; +% integral_2_z = integral_2_z + transpose(conj((DChi.*zr.*Ylm)./dd_nl + Chi.*DYlm_dz) .* S.W(pos)) * ... +% (S.psi(pos,:,kpt).*repmat(zr,1,S.Nev)) * phase_fac; +% end +% +% tf_x = (real(integral_1.*integral_2_x))*S.occ(:,kpt); +% tf_y = (real(integral_1.*integral_2_y))*S.occ(:,kpt); +% tf_z = (real(integral_1.*integral_2_z))*S.occ(:,kpt); +% P_nl = P_nl + 4 * S.wkpt(kpt) * S.Atom(count_typ).gamma_Jl(l+1) * (tf_x + tf_y + tf_z); +% end +% end +% +% end +% % Check if same type of atoms are over +% if count_typ_atms == S.Atm(count_typ).n_atm_typ +% count_typ_atms = 1; +% count_typ = count_typ + 1; +% else +% count_typ_atms = count_typ_atms + 1; +% end +% +% +% end % end of loop over atoms +% % + +%disp(P_nl); +%disp(E_nl); + + + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +% DENSITY MATRIX APPROACH - O(N) PRESSURE CALCULATION + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +% function pressure = evaluatePressure(S) + +% % Gradient of phi calculation +% Dphi_x = S.grad_1 * S.phi; +% Dphi_y = S.grad_2 * S.phi; +% Dphi_z = S.grad_3 * S.phi; + +% % Gradient of rho calculation +% Drho_x = S.grad_1 * S.rho; +% Drho_y = S.grad_2 * S.rho; +% Drho_z = S.grad_3 * S.rho; + +% % Component from Energy related terms calculated explicitly + +% P_eng = - (sum(S.rho .* (3*S.Vxc + 1.5*S.phi) .* S.W)) + (3*S.Exc) + ... +% (1.5*sum(S.b .* S.phi .* S.W)) + (3*S.E_corr) + ... +% - 2*sum(S.W .* S.vdrho_xc .* (S.lapc_T(1,1)*Drho_x.*Drho_x + S.lapc_T(2,2)*Drho_y.*Drho_y + S.lapc_T(3,3)*Drho_z.*Drho_z +... +% (S.lapc_T(1,2) + S.lapc_T(2,1))*Drho_x.*Drho_y + (S.lapc_T(2,3) + S.lapc_T(3,2))*Drho_y.*Drho_z +... +% (S.lapc_T(1,3) + S.lapc_T(3,1))*Drho_z.*Drho_x )) + ... +% (1/4/pi) * sum( (S.lapc_T(1,1)*Dphi_x.*Dphi_x + S.lapc_T(2,2)*Dphi_y.*Dphi_y + S.lapc_T(3,3)*Dphi_z.*Dphi_z +... +% (S.lapc_T(1,2) + S.lapc_T(2,1))*Dphi_x.*Dphi_y + (S.lapc_T(2,3) + S.lapc_T(3,2))*Dphi_y.*Dphi_z +... +% (S.lapc_T(1,3) + S.lapc_T(3,1))*Dphi_x.*Dphi_z ) .*S.W ) - 3*S.Eself; + +% % Components from gradient terms + +% % initialization + +% %P_Eself = 3*S.Eself; +% P_elec = 0; +% P_corr = 0; +% dx2 = S.dx*S.dx; +% dy2 = S.dy*S.dy; +% dz2 = S.dz*S.dz; +% dxdy = S.dx*S.dy; +% dydz = S.dy*S.dz; +% dzdx = S.dz*S.dx; +% coeff = S.w2(1) * (S.lapc_T(1,1)/dx2 + S.lapc_T(2,2)/dy2 + S.lapc_T(3,3)/dz2); +% count_typ = 1; +% count_typ_atms = 1; +% for JJ_a = 1:S.n_atm % loop over all the atoms +% % Load pseudopotential file +% if count_typ_atms == 1 +% filename = strcat('./Pseudopotentials/Pseudopotential_', S.Atm(count_typ).typ); +% load(filename) +% end + +% % Atom position +% x0 = S.Atoms(JJ_a,1); +% y0 = S.Atoms(JJ_a,2); +% z0 = S.Atoms(JJ_a,3); +% if(S.BC == 2) +% % Note the S.dx, S.dy, S.dz terms are to ensure the image rb-region overlap w/ fund. domain +% n_image_xl = floor((S.Atoms(JJ_a,1) + S.Atm(count_typ).rb)/S.L1); +% n_image_xr = floor((S.L1 - S.Atoms(JJ_a,1)+S.Atm(count_typ).rb-S.dx)/S.L1); +% n_image_yl = floor((S.Atoms(JJ_a,2) + S.Atm(count_typ).rb)/S.L2); +% n_image_yr = floor((S.L2 - S.Atoms(JJ_a,2)+S.Atm(count_typ).rb-S.dy)/S.L2); +% n_image_zl = floor((S.Atoms(JJ_a,3) + S.Atm(count_typ).rb)/S.L3); +% n_image_zr = floor((S.L3 - S.Atoms(JJ_a,3)+S.Atm(count_typ).rb-S.dz)/S.L3); +% % Total No. of images of atom JJ_a (including atom JJ_a) +% n_image_total = (n_image_xl+n_image_xr+1) * (n_image_yl+n_image_yr+1) * (n_image_zl+n_image_zr+1); +% % Find the coordinates for all the images +% xx_img = [-n_image_xl : n_image_xr] * S.L1 + x0; +% yy_img = [-n_image_yl : n_image_yr] * S.L2 + y0; +% zz_img = [-n_image_zl : n_image_zr] * S.L3 + z0; +% [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = meshgrid(xx_img,yy_img,zz_img); +% XX_IMG_3D = permute(XX_IMG_3D,[2 1 3]); +% YY_IMG_3D = permute(YY_IMG_3D,[2 1 3]); +% ZZ_IMG_3D = permute(ZZ_IMG_3D,[2 1 3]); +% elseif(S.BC == 3) +% n_image_xl = floor((S.Atoms(JJ_a,1) + S.Atm(count_typ).rb)/S.L1); +% n_image_xr = floor((S.L1 - S.Atoms(JJ_a,1)+S.Atm(count_typ).rb-S.dx)/S.L1); +% n_image_yl = floor((S.Atoms(JJ_a,2) + S.Atm(count_typ).rb)/S.L2); +% n_image_yr = floor((S.L2 - S.Atoms(JJ_a,2)+S.Atm(count_typ).rb-S.dy)/S.L2); +% % Total No. of images of atom JJ_a (including atom JJ_a) +% n_image_total = (n_image_xl+n_image_xr+1) * (n_image_yl+n_image_yr+1); +% % Find the coordinates for all the images +% xx_img = [-n_image_xl : n_image_xr] * S.L1 + x0; +% yy_img = [-n_image_yl : n_image_yr] * S.L2 + y0; +% zz_img = z0; +% [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = meshgrid(xx_img,yy_img,zz_img); +% XX_IMG_3D = permute(XX_IMG_3D,[2 1 3]); +% YY_IMG_3D = permute(YY_IMG_3D,[2 1 3]); +% ZZ_IMG_3D = permute(ZZ_IMG_3D,[2 1 3]); +% elseif(S.BC == 4) +% n_image_zl = floor((S.Atoms(JJ_a,3) + S.Atm(count_typ).rb)/S.L3); +% n_image_zr = floor((S.L3 - S.Atoms(JJ_a,3)+S.Atm(count_typ).rb-S.dz)/S.L3); + +% % Total No. of images of atom JJ_a (including atom JJ_a) +% n_image_total = n_image_zl+n_image_zr+1; +% % Find the coordinates for all the images +% xx_img = x0; +% yy_img = y0; +% zz_img = [-n_image_zl : n_image_zr] * S.L3 + z0; +% [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = meshgrid(xx_img,yy_img,zz_img); +% XX_IMG_3D = permute(XX_IMG_3D,[2 1 3]); +% YY_IMG_3D = permute(YY_IMG_3D,[2 1 3]); +% ZZ_IMG_3D = permute(ZZ_IMG_3D,[2 1 3]); +% end + +% % Loop over all image(s) of atom JJ_a (including atom JJ_a) +% for count_image = 1:n_image_total + +% % Atom position of the image +% x0_i = XX_IMG_3D(count_image); +% y0_i = YY_IMG_3D(count_image); +% z0_i = ZZ_IMG_3D(count_image); + +% % Indices of closest grid point to atom +% pos_ii = round(x0_i / S.dx) + 1; +% pos_jj = round(y0_i / S.dy) + 1; +% pos_kk = round(z0_i / S.dz) + 1; + +% % Starting and ending indices of b-region +% ii_s = pos_ii - ceil(S.Atm(count_typ).rb/S.dx+0.5); +% ii_e = pos_ii + ceil(S.Atm(count_typ).rb/S.dx+0.5); +% jj_s = pos_jj - ceil(S.Atm(count_typ).rb/S.dy+0.5); +% jj_e = pos_jj + ceil(S.Atm(count_typ).rb/S.dy+0.5); +% kk_s = pos_kk - ceil(S.Atm(count_typ).rb/S.dz+0.5); +% kk_e = pos_kk + ceil(S.Atm(count_typ).rb/S.dz+0.5); + +% if(S.BC == 2) +% % For periodic systems, find the overlap of rb-region and the fund. domain +% ii_s = max(ii_s,1); +% ii_e = min(ii_e,S.Nx); +% jj_s = max(jj_s,1); +% jj_e = min(jj_e,S.Ny); +% kk_s = max(kk_s,1); +% kk_e = min(kk_e,S.Nz); +% elseif(S.BC == 3) +% ii_s = max(ii_s,1); +% ii_e = min(ii_e,S.Nx); +% jj_s = max(jj_s,1); +% jj_e = min(jj_e,S.Ny); +% isInside = (kk_s>1) && (kk_e1) && (ii_e1) && (jj_e +% Phanish Suryanarayana +% +% @ references +% "On the calculation of the stress tensor in real-space Kohn-Sham +% density functional theory (Sharma et. al. 2018)" +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%=============================================================================== +stress = zeros(3,3); +S_T = transpose(S.lat_uvec); + +% Stress contribution from Kinetic component +ks = 1; +for spin = 1:S.nspin + for kpt = 1:S.tnkpt + kpt_vec = S.kptgrid(kpt,:); + + Dpsi_x = blochGradient(S,kpt_vec,1)*S.psi(:,:,ks); + Dpsi_y = blochGradient(S,kpt_vec,2)*S.psi(:,:,ks); + Dpsi_z = blochGradient(S,kpt_vec,3)*S.psi(:,:,ks); + + TDpsi_1 = S.grad_T(1,1)*Dpsi_x + S.grad_T(2,1)*Dpsi_y + S.grad_T(3,1)*Dpsi_z; + TDpsi_2 = S.grad_T(1,2)*Dpsi_x + S.grad_T(2,2)*Dpsi_y + S.grad_T(3,2)*Dpsi_z; + TDpsi_3 = S.grad_T(1,3)*Dpsi_x + S.grad_T(2,3)*Dpsi_y + S.grad_T(3,3)*Dpsi_z; + TDcpsi_1 = conj(TDpsi_1); + TDcpsi_2 = conj(TDpsi_2); + TDcpsi_3 = conj(TDpsi_3); + + stress(1,1) = stress(1,1) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_1.*TDpsi_1)) * S.occ(:,ks)); + stress(1,2) = stress(1,2) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_1.*TDpsi_2)) * S.occ(:,ks)); + stress(1,3) = stress(1,3) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_1.*TDpsi_3)) * S.occ(:,ks)); + stress(2,1) = stress(2,1) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_2.*TDpsi_1)) * S.occ(:,ks)); + stress(2,2) = stress(2,2) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_2.*TDpsi_2)) * S.occ(:,ks)); + stress(2,3) = stress(2,3) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_2.*TDpsi_3)) * S.occ(:,ks)); + stress(3,1) = stress(3,1) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_3.*TDpsi_1)) * S.occ(:,ks)); + stress(3,2) = stress(3,2) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_3.*TDpsi_2)) * S.occ(:,ks)); + stress(3,3) = stress(3,3) + real(-S.occfac * S.wkpt(kpt) * (transpose(S.W) * ... + (TDcpsi_3.*TDpsi_3)) * S.occ(:,ks)); + + ks = ks + 1; + end +end + +% Stress contribution from exchange-correlation and energy terms from electrostatics +Drho_x = S.grad_1 * S.rho; +Drho_y = S.grad_2 * S.rho; +Drho_z = S.grad_3 * S.rho; + +if S.nspin == 1 + for alpha = 1:3 + for beta = 1:3 + Drho_alpha = S.grad_T(1,alpha)*Drho_x + S.grad_T(2,alpha)*Drho_y + S.grad_T(3,alpha)*Drho_z ; + Drho_beta = S.grad_T(1,beta)*Drho_x + S.grad_T(2,beta)*Drho_y + S.grad_T(3,beta)*Drho_z ; + stress(alpha,beta) = stress(alpha,beta) + (alpha == beta) * ( S.Exc - sum(S.W .* S.Vxc .* S.rho) ) + ... + -sum(S.W' * (S.dvxcdgrho .* Drho_alpha .* Drho_beta)) +... + (alpha == beta) * ( 0.5 * sum( S.W .* (S.b - S.rho) .* S.phi ) - S.Eself + S.E_corr ) ; + end + end + +else + for alpha = 1:3 + for beta = 1:3 + Drho_alpha = S.grad_T(1,alpha)*Drho_x + S.grad_T(2,alpha)*Drho_y + S.grad_T(3,alpha)*Drho_z ; + Drho_beta = S.grad_T(1,beta)*Drho_x + S.grad_T(2,beta)*Drho_y + S.grad_T(3,beta)*Drho_z ; + stress(alpha,beta) = stress(alpha,beta) + (alpha == beta) * ( S.Exc - sum(S.W'*(S.Vxc.*S.rho(:,2:3)))) + ... + -sum(S.W' * (S.dvxcdgrho .* Drho_alpha .* Drho_beta)) +... + (alpha == beta) * ( 0.5 * sum( S.W .* (S.b - S.rho(:,1)) .* S.phi ) - S.Eself + S.E_corr ) ; + end + end +end + +% Stress contribution from remaining terms in electrostatics +Dphi_x = S.grad_1*(S.phi); +Dphi_y = S.grad_2*(S.phi); +Dphi_z = S.grad_3*(S.phi); + +TDphi_1 = S.grad_T(1,1)*Dphi_x + S.grad_T(2,1)*Dphi_y + S.grad_T(3,1)*Dphi_z ; +TDphi_2 = S.grad_T(1,2)*Dphi_x + S.grad_T(2,2)*Dphi_y + S.grad_T(3,2)*Dphi_z ; +TDphi_3 = S.grad_T(1,3)*Dphi_x + S.grad_T(2,3)*Dphi_y + S.grad_T(3,3)*Dphi_z ; +stress(1,1) = stress(1,1) + (1/4/pi) * sum( TDphi_1.*TDphi_1.*S.W); +stress(1,2) = stress(1,2) + (1/4/pi) * sum( TDphi_1.*TDphi_2.*S.W); +stress(1,3) = stress(1,3) + (1/4/pi) * sum( TDphi_1.*TDphi_3.*S.W); +stress(2,1) = stress(2,1) + (1/4/pi) * sum( TDphi_2.*TDphi_1.*S.W); +stress(2,2) = stress(2,2) + (1/4/pi) * sum( TDphi_2.*TDphi_2.*S.W); +stress(2,3) = stress(2,3) + (1/4/pi) * sum( TDphi_2.*TDphi_3.*S.W); +stress(3,1) = stress(3,1) + (1/4/pi) * sum( TDphi_3.*TDphi_1.*S.W); +stress(3,2) = stress(3,2) + (1/4/pi) * sum( TDphi_3.*TDphi_2.*S.W); +stress(3,3) = stress(3,3) + (1/4/pi) * sum( TDphi_3.*TDphi_3.*S.W); + +%psdfilepath = sprintf('%s/PseudopotFiles',S.inputfile_path); +count_typ = 1; +count_typ_atms = 1; +for JJ_a = 1:S.n_atm % loop over all the atoms + % Atom position + x0 = S.Atoms(JJ_a,1); + y0 = S.Atoms(JJ_a,2); + z0 = S.Atoms(JJ_a,3); + % Note the S.dx, S.dy, S.dz terms are to ensure the image rb-region overlap w/ fund. domain + if S.BCx == 0 + n_image_xl = floor((S.Atoms(JJ_a,1) + S.Atm(count_typ).rb_x)/S.L1); + n_image_xr = floor((S.L1 - S.Atoms(JJ_a,1)+S.Atm(count_typ).rb_x-S.dx)/S.L1); + else + n_image_xl = 0; + n_image_xr = 0; + end + + if S.BCy == 0 + n_image_yl = floor((S.Atoms(JJ_a,2) + S.Atm(count_typ).rb_y)/S.L2); + n_image_yr = floor((S.L2 - S.Atoms(JJ_a,2)+S.Atm(count_typ).rb_y-S.dy)/S.L2); + else + n_image_yl = 0; + n_image_yr = 0; + end + + if S.BCz == 0 + n_image_zl = floor((S.Atoms(JJ_a,3) + S.Atm(count_typ).rb_z)/S.L3); + n_image_zr = floor((S.L3 - S.Atoms(JJ_a,3)+S.Atm(count_typ).rb_z-S.dz)/S.L3); + else + n_image_zl = 0; + n_image_zr = 0; + end + + % Total No. of images of atom JJ_a (including atom JJ_a) + n_image_total = (n_image_xl+n_image_xr+1) * (n_image_yl+n_image_yr+1) * (n_image_zl+n_image_zr+1); + % Find the coordinates for all the images + xx_img = [-n_image_xl : n_image_xr] * S.L1 + x0; + yy_img = [-n_image_yl : n_image_yr] * S.L2 + y0; + zz_img = [-n_image_zl : n_image_zr] * S.L3 + z0; + [XX_IMG_3D,YY_IMG_3D,ZZ_IMG_3D] = ndgrid(xx_img,yy_img,zz_img); + + % Loop over all image(s) of atom JJ_a (including atom JJ_a) + for count_image = 1:n_image_total + + % Atom position of the image + x0_i = XX_IMG_3D(count_image); + y0_i = YY_IMG_3D(count_image); + z0_i = ZZ_IMG_3D(count_image); + + % Indices of closest grid point to atom + pos_ii = round((x0_i-S.xin) / S.dx) + 1; + pos_jj = round((y0_i-S.yin) / S.dy) + 1; + pos_kk = round((z0_i-S.zin) / S.dz) + 1; + + % Starting and ending indices of b-region + ii_s = pos_ii - ceil(S.Atm(count_typ).rb_x/S.dx+0.5); + ii_e = pos_ii + ceil(S.Atm(count_typ).rb_x/S.dx+0.5); + jj_s = pos_jj - ceil(S.Atm(count_typ).rb_y/S.dy+0.5); + jj_e = pos_jj + ceil(S.Atm(count_typ).rb_y/S.dy+0.5); + kk_s = pos_kk - ceil(S.Atm(count_typ).rb_z/S.dz+0.5); + kk_e = pos_kk + ceil(S.Atm(count_typ).rb_z/S.dz+0.5); + + % Check if the b-region is inside the domain in Dirichlet BC + % direction + %isInside = (S.BCx == 0 || (S.BCx == 1 && (ii_s>1) && (ii_e1) && (jj_e1) && (kk_e S.Atm(count_typ).r_grid_vloc(end); + V_PS(IsLargeThanRmax) = -S.Atm(count_typ).Z; + V_PS(~IsLargeThanRmax) = interp1(S.Atm(count_typ).r_grid_vloc, S.Atm(count_typ).r_grid_vloc.*S.Atm(count_typ).Vloc, dd(~IsLargeThanRmax), 'spline'); + + V_PS = V_PS./dd; + V_PS(dd1) && (kk_e1) && (ii_e1) && (jj_e +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +% Band structure energy +Eband = 0; +ks = 1; +for spin = 1:S.nspin + for kpt = 1:S.tnkpt + Eband = Eband + S.occfac * S.wkpt(kpt) * sum(S.EigVal(:,ks).*S.occ(:,ks)) ; + ks = ks + 1; + end +end + +% Exchange-correlation energy +rho = S.rho; +% Check if density is too small +INDX_zerorho = (rho < S.xc_rhotol); +rho(INDX_zerorho) = S.xc_rhotol; + +if S.nspin == 1 + if S.xc == 0 % LDA_PW + C2 = 0.73855876638202 ; % constant for exchange energy + %rho = rho+(1e-50) ; % to avoid divide by zero error + p = 1 ; + A = 0.031091 ; + alpha1 = 0.21370 ; + beta1 = 7.5957 ; + beta2 = 3.5876 ; + beta3 = 1.6382 ; + beta4 = 0.49294 ; + CEnergyPotential = (0.75./(pi*rho)).^(1/3) ; + CEnergyPotential = -2*A*(1+alpha1*CEnergyPotential).*log(1+1./(2*A*( beta1*(CEnergyPotential.^0.5) ... + + beta2*CEnergyPotential + beta3*(CEnergyPotential.^1.5) + beta4*(CEnergyPotential.^(p+1.0))))) ; + %rho = rho-(1e-50) ; + Exc = sum(CEnergyPotential.*rho.*S.W) - C2*sum((rho.^(4/3)).*S.W) ; + elseif S.xc == 1 % LDA_PZ + A = 0.0311; + B = -0.048 ; + C = 0.002 ; + D = -0.0116 ; + gamma1 = -0.1423 ; + beta1 = 1.0529 ; + beta2 = 0.3334 ; + C2 = 0.73855876638202; + %rho = rho+(1e-50) ; % to avoid divide by zero error + CEnergyPotential = (0.75./(pi*rho)).^(1/3) ; + islt1 = (CEnergyPotential < 1.0); + CEnergyPotential(islt1) = A * log(CEnergyPotential(islt1)) + B ... + + C * CEnergyPotential(islt1) .* log(CEnergyPotential(islt1)) ... + + D * CEnergyPotential(islt1); + CEnergyPotential(~islt1) = gamma1./(1.0+beta1*sqrt(CEnergyPotential(~islt1))+beta2*CEnergyPotential(~islt1)); + %rho = rho-(1e-50) ; + Exc = sum(CEnergyPotential.*rho.*S.W) - C2*sum((rho.^(4/3)).*S.W) ; + elseif S.xc == 2 + Exc = sum(S.e_xc.*rho.*S.W); + end + % Exchange-correlation energy double counting correction + Exc_dc = sum(S.Vxc.*rho.*S.W) ; +else + Exc = sum(S.e_xc.*rho(:,1).*S.W); + % Exchange-correlation energy double counting correction + Exc_dc = sum(sum(S.Vxc.*rho(:,2:3),2).*S.W) ; +end + +% Electrostatic energy double counting correction +Eelec_dc = 0.5*sum((S.b-S.rho(:,1)).*S.phi.*S.W); + +% Electronic entropy +Eent = 0 ; +ks = 1; +for spin = 1:S.nspin + for kpt = 1:S.tnkpt + if S.elec_T_type == 0 % fermi-dirac smearing + Eent_v = S.occfac*(1/S.bet)*(S.occ(:,ks).*log(S.occ(:,ks))+(1-S.occ(:,ks)).*log(1-S.occ(:,ks))); + Eent_v(isnan(Eent_v)) = 0.0 ; + elseif S.elec_T_type == 1 % gaussian smearing + Eent_v = -S.occfac*(1/S.bet)*1/(2*sqrt(pi)) .* exp(-(S.bet * (S.EigVal(:,ks)-S.lambda_f)).^2); + end + Eent = Eent + S.wkpt(kpt)*sum(Eent_v); + ks = ks + 1; + end +end + +% Total free energy +Etot = Eband + Exc - Exc_dc + Eelec_dc - S.Eself + S.E_corr + Eent; + +%fprintf(2,' ------------------\n'); +% fprintf(' Eband = %.8f\n', Eband); +% fprintf(' Exc = %.8f\n', Exc); +% fprintf(' Exc_dc = %.8f\n', Exc_dc); +% fprintf(' Eelec_dc = %.8f\n', Eelec_dc); +% fprintf(' Eent = %.8f\n', Eent); +% fprintf(' E_corr = %.8f\n', S.E_corr); +% fprintf(' Eself = %.8f\n', S.Eself); +% fprintf(' Etot = %.8f\n', Etot); +%fprintf(2,' ------------------\n'); + +end diff --git a/src/exchangeCorrelationPotential.m b/src/exchangeCorrelationPotential.m new file mode 100644 index 00000000..7eeda468 --- /dev/null +++ b/src/exchangeCorrelationPotential.m @@ -0,0 +1,637 @@ +function [S] = exchangeCorrelationPotential(S) +% @ brief Calculates exchange correlation potential(LDA, GGA) and +% exchange correlation energy density(GGA). Purdew-Wang LDA +% and PBE GGA are implemented for both spin polarized and +% non-spin polarized calculations. +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%========================================================================== + +%-------------------------------------------------------------------------- +% Parameters +% +XC = struct; +XC.alpha_zeta2 = 1.0 - 1.0e-6; XC.alpha_zeta = 1.0 - 1.0e-6; % ABINIT +%XC.alpha_zeta2 = 1.0; XC.alpha_zeta = 1.0; %LIBXC +XC.beta = 0.066725; +%XC.beta = 0.06672455060314922; +XC.fsec_inv = 1.0/1.709921; +XC.kappa_pbe = 0.804; +XC.mu = 0.2195149727645171; +XC.rsfac = 0.6203504908994000; +XC.kappa = XC.kappa_pbe; +XC.mu_divkappa_pbe = XC.mu/XC.kappa_pbe; +XC.mu_divkappa = XC.mu_divkappa_pbe; + +XC.ec0_aa = 0.031091; XC.ec1_aa = 0.015545; XC.mac_aa = 0.016887; % ABINIT +%XC.ec0_aa = 0.0310907; XC.ec1_aa = 0.01554535; XC.mac_aa = 0.0168869; % LIBXC +XC.ec0_a1 = 0.21370; XC.ec1_a1 = 0.20548; XC.mac_a1 = 0.11125; +XC.ec0_b1 = 7.5957; XC.ec1_b1 = 14.1189; XC.mac_b1 = 10.357; +XC.ec0_b2 = 3.5876; XC.ec1_b2 = 6.1977; XC.mac_b2 = 3.6231; +XC.ec0_b3 = 1.6382; XC.ec1_b3 = 3.3662; XC.mac_b3 = 0.88026; +XC.ec0_b4 = 0.49294; XC.ec1_b4 = 0.62517; XC.mac_b4 = 0.49671; + +% Constants +XC.piinv = 1.0/pi; +XC.third = 1.0/3.0; +XC.twom1_3 = 2.0^(-XC.third); +XC.sixpi2_1_3 = (6.0 * pi^2)^XC.third; +XC.sixpi2m1_3 = 1.0/XC.sixpi2_1_3; +XC.threefourth_divpi = (3.0/4.0) * XC.piinv; +XC.gamma = (1.0 - log(2.0)) * XC.piinv^2; +XC.gamma_inv = 1.0/XC.gamma; +%beta_gamma = XC.beta * XC.gamma_inv; +XC.factf_zeta = 1.0/(2.0^(4.0/3.0) - 2.0); +XC.factfp_zeta = 4.0/3.0 * XC.factf_zeta * XC.alpha_zeta2; +XC.coeff_tt = 1.0/(4.0 * 4.0 * XC.piinv * (3.0 * pi^2)^XC.third); +XC.sq_rsfac = sqrt(XC.rsfac); +XC.sq_rsfac_inv = 1.0/XC.sq_rsfac; + + +if S.nspin == 1 + if S.xc == 0 + S = LDA_PW(S); + elseif S.xc == 1 + S = LDA_PZ(S); + elseif S.xc == 2 + S = GGA_PBE(S,XC); + end +else + if S.xc == 0 + S = LSDA_PW(S,XC); + elseif S.xc == 1 + S = LSDA_PZ(S,XC); + elseif S.xc == 2 + S = GSGA_PBE(S,XC); + end +end + +end +%-------------------------------------------------------------------------- + +function [S] = LDA_PW(S) + rho = S.rho; + rho(rho < S.xc_rhotol) = S.xc_rhotol; + % correlation parameters + p = 1 ; + A = 0.031091 ; + alpha1 = 0.21370 ; + beta1 = 7.5957 ; + beta2 = 3.5876 ; + beta3 = 1.6382 ; + beta4 = 0.49294 ; + + % exchange parameters + C3 = 0.9847450218427; + + % exchange-correlation potential + %rho = rho+(1e-50) ; + S.Vxc = (0.75./(pi*rho)).^(1/3) ; + S.Vxc = - C3*(rho.^(1/3)) + (-2*A*(1+alpha1*S.Vxc)).*log(1+1./(2*A*(beta1*(S.Vxc.^0.5) + beta2*S.Vxc + beta3*(S.Vxc.^1.5) + beta4*(S.Vxc.^(p+1))))) ... + - (S.Vxc/3).*(-2*A*alpha1*log(1+1./(2*A*( beta1*(S.Vxc.^0.5) + beta2*S.Vxc + beta3*(S.Vxc.^1.5) + beta4*(S.Vxc.^(p+1))))) ... + - ((-2*A*(1+alpha1*S.Vxc)).*(A*( beta1*(S.Vxc.^-0.5)+ 2*beta2 + 3*beta3*(S.Vxc.^0.5) + 2*(p+1)*beta4*(S.Vxc.^p) ))) ... + ./((2*A*( beta1*(S.Vxc.^0.5) + beta2*S.Vxc + beta3*(S.Vxc.^1.5) + beta4*(S.Vxc.^(p+1)) ) ) ... + .*(2*A*( beta1*(S.Vxc.^0.5) + beta2*S.Vxc + beta3*(S.Vxc.^1.5) + beta4*(S.Vxc.^(p+1)) ) )+(2*A*( beta1*(S.Vxc.^0.5) + beta2*S.Vxc + beta3*(S.Vxc.^1.5) + beta4*(S.Vxc.^(p+1)) ) )) ) ; + S.dvxcdgrho = zeros(size(S.Vxc)); +end +%-------------------------------------------------------------------------- + +function [S] = LDA_PZ(S) + rho = S.rho; + rho(rho < S.xc_rhotol) = S.xc_rhotol; + % correlation parameters + A = 0.0311; + B = -0.048; + C = 0.002; + D = -0.0116; + gamma1 = -0.1423; + beta1 = 1.0529; + beta2 = 0.3334; + % exchange parameters + C3 = 0.9847450218427; + % exchange-correlation potential + %rho = rho+(1e-50); + S.Vxc = (0.75./(pi*rho)).^(1/3); + islessthan1 = (S.Vxc < 1.0); + S.Vxc(islessthan1) = log(S.Vxc(islessthan1)).*(A+(2.0/3.0)*C*S.Vxc(islessthan1)) ... + + (B-(1.0/3.0)*A) + (1.0/3.0)*(2.0*D-C)* S.Vxc(islessthan1); + S.Vxc(~islessthan1) = (gamma1 + (7.0/6.0)*gamma1*beta1*sqrt(S.Vxc(~islessthan1)) ... + + (4.0/3.0)*gamma1*beta2*S.Vxc(~islessthan1))./(1+beta1*sqrt(S.Vxc(~islessthan1))+beta2*S.Vxc(~islessthan1)).^2; + S.Vxc = S.Vxc - C3*(rho.^(1/3)); + isRhoZero = (abs(rho) < 1e-15); + S.Vxc(isRhoZero) = 0; + %rho = rho-(1e-50) ; + S.dvxcdgrho = zeros(size(rho,1),1); +end +%------------------------------------------------------------------------------------------------------------------------------ + +function [S] = GGA_PBE(S,XC) + rho = S.rho; + rho(rho < S.xc_rhotol) = S.xc_rhotol; + drho_1 = S.grad_1 * rho; + drho_2 = S.grad_2 * rho; + drho_3 = S.grad_3 * rho; + + if S.cell_typ ~= 2 + sigma = drho_1.*drho_1 + drho_2.*drho_2 + drho_3.*drho_3; + else + sigma = (S.lapc_T(1,1)*drho_1.*drho_1 + S.lapc_T(2,2)*drho_2.*drho_2 + S.lapc_T(3,3)*drho_3.*drho_3 +... + S.lapc_T(1,2)*drho_1.*drho_2 + S.lapc_T(2,3)*drho_2.*drho_3 + S.lapc_T(1,3)*drho_3.*drho_1 ) ; % grad_rho . grad_rho + end + % ------------------------------------------------------------------------------------------------------------------- + % Calling inbuilt Libxc functions + % ------------------------------------------------------------------------------------------------------------------- + +% func_id_x = 101; % Perdew-Burke-Ernzerhof GGA functional with exchange only +% %mex -I/home/users/asharma424/libxc/src -I/home/users/asharma424/libxc -L/opt/etsf/lib -lxc -lm /home/users/asharma424/libxc/examples/xc.c ; +% fprintf('\n\n'); +% mex -I/home/users/asharma424/Downloads/Softwares/libxc-4.3.3/src -I/home/users/asharma424/Downloads/Softwares/libxc-4.3.3 -L/usr/lib64 -lxc -lm /home/users/asharma424/Downloads/Softwares/libxc-4.3.3/examples/xc.c ; +% [e_x, v_x, dvxdgrho] = xc(func_id_x, rho, sigma);% e_x = exchange energy per unit particle, v_x = d(rho*e_x)/drho = e_x + rho*de_x/drho, dvxdgrho = d(rho*e_x)/dsigma = rho*de_x/dsigma + 0 +% +% func_id_c = 130; % Perdew-Burke-Ernzerhof GGA functional with correlation only +% mex -I/home/users/asharma424/Downloads/Softwares/libxc-4.3.3/src -I/home/users/asharma424/Downloads/Softwares/libxc-4.3.3 -L/usr/lib64 -lxc -lm /home/users/asharma424/Downloads/Softwares/libxc-4.3.3/examples/xc.c ; +% [e_c, v_c, dvcdgrho] = xc(func_id_c, rho, sigma);% e_c = correlation energy per unit particle, v_c = d(rho*e_c)/drho = e_c + rho*de_c/drho, dvcdgrho = d(rho*e_c)/dsigma = rho*de_c/dsigma + 0 +% fprintf('\n\n'); +% S.e_xc = e_x + e_c ; +% v_xc = v_x + v_c ; +% S.dvxcdgrho = dvxdgrho + dvcdgrho ; +% % +% S.Vxc = v_xc - 2*( S.lapc_T(1,1)*grad_1*(S.dvxcdgrho.*drho_1) + S.lapc_T(2,2)*grad_2*(S.dvxcdgrho.*drho_2) + S.lapc_T(3,3)*grad_3*(S.dvxcdgrho.*drho_3) +... +% S.lapc_T(2,1)*grad_1*(S.dvxcdgrho.*drho_2) + S.lapc_T(2,1)*grad_2*(S.dvxcdgrho.*drho_1) + S.lapc_T(3,2)*grad_2*(S.dvxcdgrho.*drho_3) +... +% S.lapc_T(3,2)*grad_3*(S.dvxcdgrho.*drho_2) + S.lapc_T(3,1)*grad_1*(S.dvxcdgrho.*drho_3) + S.lapc_T(3,1)*grad_3*(S.dvxcdgrho.*drho_1) ); + % -------------------------------------------------------------------------------------------------------------------------- + % Direct computation + % (taken from ABINIT) + % -------------------------------------------------------------------------------------------------------------------------- + + + % Arrays + rho_updn = rho/2.0; + rho_updnm1_3 = rho_updn.^(-XC.third); + rhom1_3 = XC.twom1_3 * rho_updnm1_3; + + rhotot_inv = rhom1_3 .* rhom1_3 .* rhom1_3; + rhotmo6 = sqrt(rhom1_3); + rhoto6 = rho .* rhom1_3 .* rhom1_3 .* rhotmo6; + + % ----------------------------------------------------------------------- + % First take care of the exchange part of the functional + + rhomot = rho_updnm1_3; + ex_lsd = -XC.threefourth_divpi * XC.sixpi2_1_3 * (rhomot .* rhomot .* rho_updn); + + % Perdew-Burke-Ernzerhof GGA, exchange part + + rho_inv = rhomot .* rhomot .* rhomot; + coeffss = (1.0/4.0) * XC.sixpi2m1_3 * XC.sixpi2m1_3 * (rho_inv .* rho_inv .* rhomot .* rhomot); + ss = (sigma/4.0) .* coeffss; + divss = 1.0./(1.0 + XC.mu_divkappa * ss); + dfxdss = XC.mu * (divss .* divss); + %d2fxdss2 = -XC.mu * 2.0 * XC.mu_divkappa * (divss .* divss .* divss); + fx = 1.0 + XC.kappa * (1.0 - divss); + ex_gga = ex_lsd .* fx; + dssdn = (-8.0/3.0) * (ss .* rho_inv); + dfxdn = dfxdss .* dssdn; + v_xc = ex_lsd .* ((4.0/3.0) * fx + rho_updn .* dfxdn); + + dssdg = 2.0 * coeffss; + dfxdg = dfxdss .* dssdg; + dvxcdgrho1 = ex_lsd .* rho_updn .* dfxdg; + exc = ex_gga .* rho_updn; + + % If non spin-polarized, treat spin down contribution now, similar to spin up + + exc = exc * 2.0; + S.e_xc = exc .* rhotot_inv; + + % ----------------------------------------------------------------------------- + % Then takes care of the LSD correlation part of the functional + + rs = XC.rsfac * rhom1_3; + sqr_rs = XC.sq_rsfac * rhotmo6; + rsm1_2 = XC.sq_rsfac_inv * rhoto6; + + % Formulas A6-A8 of PW92LSD + + ec0_q0 = -2.0 * XC.ec0_aa * (1.0 + XC.ec0_a1 * rs); + ec0_q1 = 2.0 * XC.ec0_aa *(XC.ec0_b1 * sqr_rs + XC.ec0_b2 * rs + XC.ec0_b3 * rs .* sqr_rs + XC.ec0_b4 * rs .* rs); + ec0_q1p = XC.ec0_aa * (XC.ec0_b1 * rsm1_2 + 2.0 * XC.ec0_b2 + 3.0 * XC.ec0_b3 * sqr_rs + 4.0 * XC.ec0_b4 * rs); + ec0_den = 1.0./(ec0_q1 .* ec0_q1 + ec0_q1); + ec0_log = -log(ec0_q1 .* ec0_q1 .* ec0_den); + ecrs0 = ec0_q0 .* ec0_log; + decrs0_drs = -2.0 * XC.ec0_aa * XC.ec0_a1 * ec0_log - ec0_q0 .* ec0_q1p .* ec0_den; + + ecrs = ecrs0; + decrs_drs = decrs0_drs; + %decrs_dzeta = 0.0; + %zeta = 0.0; + + % Add LSD correlation functional to GGA exchange functional + S.e_xc = S.e_xc + ecrs; + v_xc = v_xc + ecrs - (rs/3.0) .* decrs_drs; + + % ----------------------------------------------------------------------------- + % Eventually add the GGA correlation part of the PBE functional + % Note : the computation of the potential in the spin-unpolarized + % case could be optimized much further. Other optimizations are left to do. + + %phi_zeta = 1.0; + %phip_zeta = 0.0; + phi_zeta_inv = 1.0; + %phi_logder = 0.0; + phi3_zeta = 1.0; + gamphi3inv = XC.gamma_inv; + %phipp_zeta = (-2.0/9.0) * XC.alpha_zeta * XC.alpha_zeta; + + % From ec to bb + bb = ecrs * gamphi3inv; + dbb_drs = decrs_drs * gamphi3inv; + %dbb_dzeta = gamphi3inv * (decrs_dzeta - 3.0 * ecrs * phi_logder); + + % From bb to cc + exp_pbe = exp(-bb); + cc = 1.0./(exp_pbe - 1.0); + dcc_dbb = cc .* cc .* exp_pbe; + dcc_drs = dcc_dbb .* dbb_drs; + %dcc_dzeta = dcc_dbb .* dbb_dzeta; + + % From cc to aa + coeff_aa = XC.beta * XC.gamma_inv * phi_zeta_inv * phi_zeta_inv; + aa = coeff_aa * cc; + daa_drs = coeff_aa * dcc_drs; + %daa_dzeta = -2.0 * aa * phi_logder + coeff_aa * dcc_dzeta; + + % Introduce tt : do not assume that the spin-dependent gradients are collinear + grrho2 = sigma; + dtt_dg = 2.0 * rhotot_inv .* rhotot_inv .* rhom1_3 * XC.coeff_tt; + % Note that tt is (the t variable of PBE divided by phi) squared + tt = 0.5 * grrho2 .* dtt_dg; + + % Get xx from aa and tt + xx = aa .* tt; + dxx_drs = daa_drs .* tt; + %dxx_dzeta = daa_dzeta .* tt; + dxx_dtt = aa; + + % From xx to pade + pade_den = 1.0./(1.0 + xx .* (1.0 + xx)); + pade = (1.0 + xx) .* pade_den; + dpade_dxx = -xx .* (2.0 + xx) .* (pade_den.^2); + dpade_drs = dpade_dxx .* dxx_drs; + dpade_dtt = dpade_dxx .* dxx_dtt; + %dpade_dzeta = dpade_dxx .* dxx_dzeta; + + % From pade to qq + coeff_qq = tt * phi_zeta_inv * phi_zeta_inv; + qq = coeff_qq .* pade; + dqq_drs = coeff_qq .* dpade_drs; + dqq_dtt = pade * phi_zeta_inv * phi_zeta_inv + coeff_qq .* dpade_dtt; + %dqq_dzeta = coeff_qq .* (dpade_dzeta - 2.0 * pade * phi_logder); + + % From qq to rr + arg_rr = 1.0 + XC.beta * XC.gamma_inv * qq; + div_rr = 1.0./arg_rr; + rr = XC.gamma * log(arg_rr); + drr_dqq = XC.beta * div_rr; + drr_drs = drr_dqq .* dqq_drs; + drr_dtt = drr_dqq .* dqq_dtt; + %drr_dzeta = drr_dqq .* dqq_dzeta; + + % From rr to hh + hh = phi3_zeta * rr; + dhh_drs = phi3_zeta * drr_drs; + dhh_dtt = phi3_zeta * drr_dtt; + %dhh_dzeta = phi3_zeta * (drr_dzeta + 3.0 * rr * phi_logder); + + % The GGA correlation energy is added + S.e_xc = S.e_xc + hh; + + % From hh to the derivative of the energy wrt the density + drhohh_drho = hh - XC.third * rs .* dhh_drs - (7.0/3.0) * tt .* dhh_dtt; %- zeta * dhh_dzeta + v_xc = v_xc + drhohh_drho; + + % From hh to the derivative of the energy wrt to the gradient of the + % density, divided by the gradient of the density + % (The v3.3 definition includes the division by the norm of the gradient) + + S.dvxcdgrho = 0.5 * dvxcdgrho1 + (rho .* dtt_dg .* dhh_dtt); + + if S.cell_typ ~= 2 + S.Vxc = v_xc - S.grad_1 * (S.dvxcdgrho.*drho_1) - S.grad_2 * (S.dvxcdgrho.*drho_2) - S.grad_3 * (S.dvxcdgrho.*drho_3); + else + S.Vxc = v_xc - ( S.lapc_T(1,1)*S.grad_1*(S.dvxcdgrho.*drho_1) + S.lapc_T(2,2)*S.grad_2*(S.dvxcdgrho.*drho_2) + S.lapc_T(3,3)*S.grad_3*(S.dvxcdgrho.*drho_3) +... + S.lapc_T(2,1)*S.grad_1*(S.dvxcdgrho.*drho_2) + S.lapc_T(2,1)*S.grad_2*(S.dvxcdgrho.*drho_1) + S.lapc_T(3,2)*S.grad_2*(S.dvxcdgrho.*drho_3) +... + S.lapc_T(3,2)*S.grad_3*(S.dvxcdgrho.*drho_2) + S.lapc_T(3,1)*S.grad_1*(S.dvxcdgrho.*drho_3) + S.lapc_T(3,1)*S.grad_3*(S.dvxcdgrho.*drho_1) ); + end +end +%-------------------------------------------------------------------------- + +function [S] = LSDA_PW(S,XC) + rho = S.rho; + rho(rho < S.xc_rhotol) = S.xc_rhotol; + rho(:,1) = rho(:,2) + rho(:,3); + % Arrays + %rho = rho+(1e-50) ; + rho_updnm1_3 = rho(:,2:3).^(-XC.third); + rhom1_3 = rho(:,1).^(-XC.third); + rhotot_inv = rhom1_3.^3; + zeta = (rho(:,2) - rho(:,3)) .* rhotot_inv; % Check whether it is rho_up-rho_dn or rho_dn-rho_up + zetp = 1 + zeta * XC.alpha_zeta; + zetm = 1 - zeta * XC.alpha_zeta; + zetpm1_3 = zetp.^(-XC.third); + zetmm1_3 = zetm.^(-XC.third); + + rhotmo6 = sqrt(rhom1_3); + rhoto6 = rho(:,1) .* rhom1_3 .* rhom1_3 .* rhotmo6; + + % ----------------------------------------------------------------------- + % First take care of the exchange part of the functional + + rhomot = rho_updnm1_3; + ex_lsd = -XC.threefourth_divpi * XC.sixpi2_1_3 * (rhomot .* rhomot .* rho(:,2:3)); + + v_xc = (4/3) * ex_lsd; + exc = sum(ex_lsd .* rho(:,2:3),2); + S.e_xc = exc .* rhotot_inv; + + % ----------------------------------------------------------------------------- + % Then takes care of the LSD correlation part of the functional + + rs = XC.rsfac * rhom1_3; + sqr_rs = XC.sq_rsfac * rhotmo6; + rsm1_2 = XC.sq_rsfac_inv * rhoto6; + + % Formulas A6-A8 of PW92LSD + + ec0_q0 = -2.0 * XC.ec0_aa * (1.0 + XC.ec0_a1 * rs); + ec0_q1 = 2.0 * XC.ec0_aa *(XC.ec0_b1 * sqr_rs + XC.ec0_b2 * rs + XC.ec0_b3 * rs .* sqr_rs + XC.ec0_b4 * rs .* rs); + ec0_q1p = XC.ec0_aa * (XC.ec0_b1 * rsm1_2 + 2.0 * XC.ec0_b2 + 3.0 * XC.ec0_b3 * sqr_rs + 4.0 * XC.ec0_b4 * rs); + ec0_den = 1.0./(ec0_q1 .* ec0_q1 + ec0_q1); + ec0_log = -log(ec0_q1 .* ec0_q1 .* ec0_den); + ecrs0 = ec0_q0 .* ec0_log; + decrs0_drs = -2.0 * XC.ec0_aa * XC.ec0_a1 * ec0_log - ec0_q0 .* ec0_q1p .* ec0_den; + + mac_q0 = -2.0 * XC.mac_aa * (1.0 + XC.mac_a1 * rs); + mac_q1 = 2.0 * XC.mac_aa * (XC.mac_b1 * sqr_rs + XC.mac_b2 * rs + XC.mac_b3 * rs .* sqr_rs + XC.mac_b4 * rs .* rs); + mac_q1p = XC.mac_aa * (XC.mac_b1 * rsm1_2 + 2 * XC.mac_b2 + 3 * XC.mac_b3 * sqr_rs + 4 * XC.mac_b4 * rs); + mac_den = 1.0./(mac_q1 .* mac_q1 + mac_q1); + mac_log = -log( mac_q1 .* mac_q1 .* mac_den ); + macrs = mac_q0 .* mac_log; + dmacrs_drs = -2.0 * XC.mac_aa * XC.mac_a1 * mac_log - mac_q0 .* mac_q1p .* mac_den; + + %zeta = (rho(:,2) - rho(:,3)) .* rhotot_inv; + ec1_q0 = -2.0 * XC.ec1_aa * (1.0 + XC.ec1_a1 * rs); + ec1_q1 = 2.0 * XC.ec1_aa * (XC.ec1_b1 * sqr_rs + XC.ec1_b2 * rs + XC.ec1_b3 * rs .* sqr_rs + XC.ec1_b4 * rs .* rs); + ec1_q1p = XC.ec1_aa * (XC.ec1_b1 * rsm1_2 + 2 * XC.ec1_b2 + 3 * XC.ec1_b3 * sqr_rs + 4 * XC.ec1_b4 * rs); + ec1_den = 1.0./(ec1_q1 .* ec1_q1 + ec1_q1); + ec1_log = -log( ec1_q1 .* ec1_q1 .* ec1_den ); + ecrs1 = ec1_q0 .* ec1_log; + decrs1_drs = -2.0 * XC.ec1_aa * XC.ec1_a1 * ec1_log - ec1_q0 .* ec1_q1p .* ec1_den; + + % XC.alpha_zeta is introduced in order to remove singularities for fully polarized systems. + zetp_1_3 = (1.0 + zeta * XC.alpha_zeta) .* (zetpm1_3.^2); + zetm_1_3 = (1.0 - zeta * XC.alpha_zeta) .* (zetmm1_3.^2); + + f_zeta = ( (1.0 + zeta * XC.alpha_zeta2) .* zetp_1_3 + (1.0 - zeta * XC.alpha_zeta2) .* zetm_1_3 - 2.0 ) * XC.factf_zeta; + fp_zeta = ( zetp_1_3 - zetm_1_3 ) * XC.factfp_zeta; + zeta4 = zeta.^4; + + gcrs = ecrs1 - ecrs0 + macrs * XC.fsec_inv; + ecrs = ecrs0 + f_zeta .* (zeta4 .* gcrs - macrs * XC.fsec_inv); + dgcrs_drs = decrs1_drs - decrs0_drs + dmacrs_drs * XC.fsec_inv; + decrs_drs = decrs0_drs + f_zeta .* (zeta4 .* dgcrs_drs - dmacrs_drs * XC.fsec_inv); + dfzeta4_dzeta = 4.0 * zeta.^3 .* f_zeta + fp_zeta .* zeta4; + decrs_dzeta = dfzeta4_dzeta .* gcrs - fp_zeta .* macrs * XC.fsec_inv; + + S.e_xc = S.e_xc + ecrs; + vxcadd = ecrs - rs * XC.third .* decrs_drs - zeta .* decrs_dzeta; + v_xc(:,1) = v_xc(:,1) + vxcadd + decrs_dzeta; + v_xc(:,2) = v_xc(:,2) + vxcadd - decrs_dzeta; + S.Vxc = v_xc; + + S.dvxcdgrho = zeros(S.N,3); +end +%-------------------------------------------------------------------------- + + +function [S] = LSDA_PZ(S,XC) + error('LSDA_PZ is not implemented!'); +end + + +%-------------------------------------------------------------------------- +function [S] = GSGA_PBE(S,XC) + rho = S.rho; + rho(rho < S.xc_rhotol) = S.xc_rhotol; + rho(:,1) = rho(:,2) + rho(:,3); + drho_1 = S.grad_1 * rho; + drho_2 = S.grad_2 * rho; + drho_3 = S.grad_3 * rho; + if S.cell_typ ~= 2 + sigma = drho_1.*drho_1 + drho_2.*drho_2 + drho_3.*drho_3; + else + sigma = (S.lapc_T(1,1)*drho_1.*drho_1 + S.lapc_T(2,2)*drho_2.*drho_2 + S.lapc_T(3,3)*drho_3.*drho_3 +... + S.lapc_T(1,2)*drho_1.*drho_2 + S.lapc_T(2,3)*drho_2.*drho_3 + S.lapc_T(1,3)*drho_3.*drho_1 ) ; % grad_rho . grad_rho + end + + + % Arrays + rho_updnm1_3 = rho(:,2:3).^(-XC.third); + rhom1_3 = rho(:,1).^(-XC.third); + rhotot_inv = rhom1_3.^3; + zeta = (rho(:,2) - rho(:,3)) .* rhotot_inv; + zetp = 1.0 + zeta * XC.alpha_zeta; + zetm = 1.0 - zeta * XC.alpha_zeta; + zetpm1_3 = zetp.^(-XC.third); + zetmm1_3 = zetm.^(-XC.third); + + rhotmo6 = sqrt(rhom1_3); + rhoto6 = rho(:,1) .* rhom1_3 .* rhom1_3 .* rhotmo6; + + % ----------------------------------------------------------------------- + % First take care of the exchange part of the functional + + rhomot = rho_updnm1_3; + ex_lsd = -XC.threefourth_divpi * XC.sixpi2_1_3 * (rhomot .* rhomot .* rho(:,2:3)); + + rho_inv = rhomot .* rhomot .* rhomot; + coeffss = (1.0/4.0) * XC.sixpi2m1_3 * XC.sixpi2m1_3 * (rho_inv .* rho_inv .* rhomot .* rhomot); + ss = sigma(:,2:3) .* coeffss; + divss = 1.0./(1.0 + XC.mu_divkappa * ss); + dfxdss = XC.mu * (divss .* divss); + fx = 1.0 + XC.kappa * (1.0 - divss); + ex_gga = ex_lsd .* fx; + dssdn = (-8.0/3.0) * (ss .* rho_inv); + dfxdn = dfxdss .* dssdn; + v_xc = ex_lsd .* ((4.0/3.0) * fx + rho(:,2:3) .* dfxdn); + + dssdg = 2.0 * coeffss; + dfxdg = dfxdss .* dssdg; + dvxcdgrho1 = ex_lsd .* rho(:,2:3) .* dfxdg; + exc = sum(ex_gga .* rho(:,2:3),2); + + S.e_xc = exc .* rhotot_inv; + + % ----------------------------------------------------------------------------- + % Then takes care of the LSD correlation part of the functional + + rs = XC.rsfac * rhom1_3; + sqr_rs = XC.sq_rsfac * rhotmo6; + rsm1_2 = XC.sq_rsfac_inv * rhoto6; + + % Formulas A6-A8 of PW92LSD + + ec0_q0 = -2.0 * XC.ec0_aa * (1.0 + XC.ec0_a1 * rs); + ec0_q1 = 2.0 * XC.ec0_aa *(XC.ec0_b1 * sqr_rs + XC.ec0_b2 * rs + XC.ec0_b3 * rs .* sqr_rs + XC.ec0_b4 * rs .* rs); + ec0_q1p = XC.ec0_aa * (XC.ec0_b1 * rsm1_2 + 2.0 * XC.ec0_b2 + 3.0 * XC.ec0_b3 * sqr_rs + 4.0 * XC.ec0_b4 * rs); + ec0_den = 1.0./(ec0_q1 .* ec0_q1 + ec0_q1); + ec0_log = -log(ec0_q1 .* ec0_q1 .* ec0_den); + %ec0_log = log( 1.0 + 1.0./ec0_q1); + ecrs0 = ec0_q0 .* ec0_log; + decrs0_drs = -2.0 * XC.ec0_aa * XC.ec0_a1 * ec0_log - ec0_q0 .* ec0_q1p .* ec0_den; + + mac_q0 = -2.0 * XC.mac_aa * (1.0 + XC.mac_a1 * rs); + mac_q1 = 2.0 * XC.mac_aa * (XC.mac_b1 * sqr_rs + XC.mac_b2 * rs + XC.mac_b3 * rs .* sqr_rs + XC.mac_b4 * rs .* rs); + mac_q1p = XC.mac_aa * (XC.mac_b1 * rsm1_2 + 2 * XC.mac_b2 + 3 * XC.mac_b3 * sqr_rs + 4 * XC.mac_b4 * rs); + mac_den = 1.0./(mac_q1 .* mac_q1 + mac_q1); + mac_log = -log( mac_q1 .* mac_q1 .* mac_den ); + macrs = mac_q0 .* mac_log; + dmacrs_drs = -2.0 * XC.mac_aa * XC.mac_a1 * mac_log - mac_q0 .* mac_q1p .* mac_den; + + %zeta = (rho(:,2) - rho(:,3)) .* rhotot_inv; + ec1_q0 = -2.0 * XC.ec1_aa * (1.0 + XC.ec1_a1 * rs); + ec1_q1 = 2.0 * XC.ec1_aa * (XC.ec1_b1 * sqr_rs + XC.ec1_b2 * rs + XC.ec1_b3 * rs .* sqr_rs + XC.ec1_b4 * rs .* rs); + ec1_q1p = XC.ec1_aa * (XC.ec1_b1 * rsm1_2 + 2 * XC.ec1_b2 + 3 * XC.ec1_b3 * sqr_rs + 4 * XC.ec1_b4 * rs); + ec1_den = 1.0./(ec1_q1 .* ec1_q1 + ec1_q1); + ec1_log = -log( ec1_q1 .* ec1_q1 .* ec1_den ); + ecrs1 = ec1_q0 .* ec1_log; + decrs1_drs = -2.0 * XC.ec1_aa * XC.ec1_a1 * ec1_log - ec1_q0 .* ec1_q1p .* ec1_den; + % XC.alpha_zeta is introduced in order to remove singularities for fully polarized systems. + zetp_1_3 = (1.0 + zeta * XC.alpha_zeta) .* (zetpm1_3.^2); + zetm_1_3 = (1.0 - zeta * XC.alpha_zeta) .* (zetmm1_3.^2); + + f_zeta = ( (1.0 + zeta * XC.alpha_zeta2) .* zetp_1_3 + (1.0 - zeta * XC.alpha_zeta2) .* zetm_1_3 - 2.0 ) * XC.factf_zeta; + fp_zeta = ( zetp_1_3 - zetm_1_3 ) * XC.factfp_zeta; + zeta4 = zeta.^4; + + gcrs = ecrs1 - ecrs0 + macrs * XC.fsec_inv; + ecrs = ecrs0 + f_zeta .* (zeta4 .* gcrs - macrs * XC.fsec_inv); + + %ecrs = ecrs0 + f_zeta .* (-macrs.* (1.0-zeta4) * XC.fsec_inv + (ecrs1-ecrs0) .* zeta4); + dgcrs_drs = decrs1_drs - decrs0_drs + dmacrs_drs * XC.fsec_inv; + decrs_drs = decrs0_drs + f_zeta .* (zeta4 .* dgcrs_drs - dmacrs_drs * XC.fsec_inv); + %decrs_drs = decrs0_drs + f_zeta .* (-dmacrs_drs .* (1.0 - zeta4) * XC.fsec_inv + (decrs1_drs-decrs0_drs) .* zeta4); + dfzeta4_dzeta = 4.0 * zeta.^3 .* f_zeta + fp_zeta .* zeta4; + decrs_dzeta = dfzeta4_dzeta .* gcrs - fp_zeta .* macrs * XC.fsec_inv; + + % Add LSD correlation functional to GGA exchange functional + S.e_xc = S.e_xc + ecrs; + vxcadd = ecrs - rs * XC.third .* decrs_drs - zeta .* decrs_dzeta; + v_xc(:,1) = v_xc(:,1) + vxcadd + decrs_dzeta; + v_xc(:,2) = v_xc(:,2) + vxcadd - decrs_dzeta; + %[S.e_xc(1:20) v_xc(1:20,1) v_xc(1:20,2)] + % ----------------------------------------------------------------------------- + % Eventually add the GGA correlation part of the PBE functional + + % The definition of phi has been slightly changed, because + % the original PBE one gives divergent behaviour for fully polarized points + + phi_zeta = ( zetpm1_3 .* (1.0 + zeta * XC.alpha_zeta) + zetmm1_3 .* (1.0 - zeta * XC.alpha_zeta) ) * 0.5; + phip_zeta = (zetpm1_3 - zetmm1_3) * XC.third * XC.alpha_zeta; + phi_zeta_inv = 1.0./phi_zeta; + phi_logder = phip_zeta .* phi_zeta_inv; + phi3_zeta = phi_zeta .* phi_zeta .* phi_zeta; + gamphi3inv = XC.gamma_inv * phi_zeta_inv .* phi_zeta_inv .* phi_zeta_inv; + + % From ec to bb + bb = ecrs .* gamphi3inv; + dbb_drs = decrs_drs .* gamphi3inv; + dbb_dzeta = gamphi3inv .* (decrs_dzeta - 3.0 * ecrs .* phi_logder); + + % From bb to cc + exp_pbe = exp(-bb); + cc = 1.0./(exp_pbe - 1.0); + dcc_dbb = cc .* cc .* exp_pbe; + dcc_drs = dcc_dbb .* dbb_drs; + dcc_dzeta = dcc_dbb .* dbb_dzeta; + + % From cc to aa + coeff_aa = XC.beta * XC.gamma_inv * phi_zeta_inv .* phi_zeta_inv; + aa = coeff_aa .* cc; + daa_drs = coeff_aa .* dcc_drs; + daa_dzeta = -2.0 * aa .* phi_logder + coeff_aa .* dcc_dzeta; + + % Introduce tt : do not assume that the spin-dependent gradients are collinear + grrho2 = sigma(:,1); + dtt_dg = 2.0 * rhotot_inv .* rhotot_inv .* rhom1_3 * XC.coeff_tt; + % Note that tt is (the t variable of PBE divided by phi) squared + tt = 0.5 * grrho2 .* dtt_dg; + + % Get xx from aa and tt + xx = aa .* tt; + dxx_drs = daa_drs .* tt; + dxx_dzeta = daa_dzeta .* tt; + dxx_dtt = aa; + + % From xx to pade + pade_den = 1.0./(1.0 + xx .* (1.0 + xx)); + pade = (1.0 + xx) .* pade_den; + dpade_dxx = -xx .* (2.0 + xx) .* (pade_den.^2); + dpade_drs = dpade_dxx .* dxx_drs; + dpade_dtt = dpade_dxx .* dxx_dtt; + dpade_dzeta = dpade_dxx .* dxx_dzeta; + + % From pade to qq + coeff_qq = tt .* phi_zeta_inv .* phi_zeta_inv; + qq = coeff_qq .* pade; + dqq_drs = coeff_qq .* dpade_drs; + dqq_dtt = pade .* phi_zeta_inv .* phi_zeta_inv + coeff_qq .* dpade_dtt; + dqq_dzeta = coeff_qq .* (dpade_dzeta - 2.0 * pade .* phi_logder); + + % From qq to rr + arg_rr = 1.0 + XC.beta * XC.gamma_inv * qq; + div_rr = 1.0./arg_rr; + rr = XC.gamma * log(arg_rr); + drr_dqq = XC.beta * div_rr; + drr_drs = drr_dqq .* dqq_drs; + drr_dtt = drr_dqq .* dqq_dtt; + drr_dzeta = drr_dqq .* dqq_dzeta; + + % From rr to hh + hh = phi3_zeta .* rr; + dhh_drs = phi3_zeta .* drr_drs; + dhh_dtt = phi3_zeta .* drr_dtt; + dhh_dzeta = phi3_zeta .* (drr_dzeta + 3.0 * rr .* phi_logder); + % The GGA correlation energy is added + S.e_xc = S.e_xc + hh; + + % From hh to the derivative of the energy wrt the density + drhohh_drho = hh - XC.third * rs .* dhh_drs - zeta .* dhh_dzeta - (7.0/3.0) * tt .* dhh_dtt; + v_xc(:,1) = v_xc(:,1) + drhohh_drho + dhh_dzeta; + v_xc(:,2) = v_xc(:,2) + drhohh_drho - dhh_dzeta; + + + % From hh to the derivative of the energy wrt to the gradient of the + % density, divided by the gradient of the density + % (The v3.3 definition includes the division by the norm of the gradient) + + S.dvxcdgrho(:,1) = rho(:,1) .* dtt_dg .* dhh_dtt; + S.dvxcdgrho(:,2) = dvxcdgrho1(:,1) ; + S.dvxcdgrho(:,3) = dvxcdgrho1(:,2) ; + + if S.cell_typ ~= 2 + Vxc_temp = S.grad_1 * (S.dvxcdgrho.*drho_1) + S.grad_2 * (S.dvxcdgrho.*drho_2) + S.grad_3 * (S.dvxcdgrho.*drho_3); + else + Vxc_temp = S.lapc_T(1,1)*S.grad_1*(S.dvxcdgrho.*drho_1) + S.lapc_T(2,2)*S.grad_2*(S.dvxcdgrho.*drho_2) + S.lapc_T(3,3)*S.grad_3*(S.dvxcdgrho.*drho_3) +... + S.lapc_T(2,1)*S.grad_1*(S.dvxcdgrho.*drho_2) + S.lapc_T(2,1)*S.grad_2*(S.dvxcdgrho.*drho_1) + S.lapc_T(3,2)*S.grad_2*(S.dvxcdgrho.*drho_3) +... + S.lapc_T(3,2)*S.grad_3*(S.dvxcdgrho.*drho_2) + S.lapc_T(3,1)*S.grad_1*(S.dvxcdgrho.*drho_3) + S.lapc_T(3,1)*S.grad_3*(S.dvxcdgrho.*drho_1) ; + end + S.Vxc(:,1) = v_xc(:,1) - Vxc_temp(:,2) - Vxc_temp(:,1); + S.Vxc(:,2) = v_xc(:,2) - Vxc_temp(:,3) - Vxc_temp(:,1); +end + + diff --git a/src/gradIndicesValues.m b/src/gradIndicesValues.m new file mode 100644 index 00000000..9f506404 --- /dev/null +++ b/src/gradIndicesValues.m @@ -0,0 +1,135 @@ +function S = gradIndicesValues(S) +if S.cell_typ < 3 + Nx = S.Nx; Ny = S.Ny; Nz = S.Nz; + N = S.N; + n0 = S.FDn; + w1 = S.w1; + dx = S.dx; + dy = S.dy; + dz = S.dz; + + % Initial number of non-zeros: including ghost nodes + nnz_count = 2*n0*N ; + + % Row numbers and non-zero values + I = zeros(nnz_count,1) ; + V = zeros(nnz_count,1) ; + + % Indices of the columns + II = zeros(nnz_count,1); + JJ = zeros(nnz_count,1) ; + KK = zeros(nnz_count,1) ; + + % Gradient along x_direction + row_count = 1; + count = 1 ; + for kk=1:Nz + for jj=1:Ny + for ii=1:Nx + % off-diagonal elements + for p=1:n0 + % ii+p + I(count) = row_count; II(count) = ii+p; JJ(count) = jj; KK(count) = kk; + V(count) = w1(p+1)/dx; + count = count + 1; + % ii-p + I(count) = row_count; II(count) = ii-p ; JJ(count) = jj; KK(count) = kk; + V(count) = -w1(p+1)/dx; + count = count + 1; + end + row_count = row_count+1; + end + end + end + + if S.BCx == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (II >= 1) & (II <= Nx); + I = I(isIn); II = II(isIn); JJ = JJ(isIn); KK = KK(isIn); V = V(isIn); + elseif S.BCx == 0 + S.G_JOutl_1 = (II<1); S.G_JOutr_1 = (II>Nx); % Warning: Assumed influence of only neighboring cells + II = mod(II+(Nx-1),Nx)+1; + end + + % Getting linear indices of the columns + S.G_J_1 = (KK-1)*Nx*Ny + (JJ-1)*Nx + II; + S.G_I_1 = I; + S.G_V_1 = V; + + % Gradient along y_direction + row_count = 1; + count = 1 ; + for kk=1:Nz + for jj=1:Ny + for ii=1:Nx + % off-diagonal elements + for p=1:n0 + % ii+p + I(count) = row_count; II(count) = ii; JJ(count) = jj+p; KK(count) = kk; + V(count) = w1(p+1)/dy; + count = count + 1; + % ii-p + I(count) = row_count; II(count) = ii ; JJ(count) = jj-p; KK(count) = kk; + V(count) = -w1(p+1)/dy; + count = count + 1; + end + row_count = row_count+1; + end + end + end + + if S.BCy == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (JJ >= 1) & (JJ <= Ny); + I = I(isIn); II = II(isIn); JJ = JJ(isIn); KK = KK(isIn); V = V(isIn); + elseif S.BCy == 0 + S.G_JOutl_2 = (JJ<1); S.G_JOutr_2 = (JJ>Ny); % Warning: Assumed influence of only neighboring cells + JJ = mod(JJ+(Ny-1),Ny)+1; + end + + % Getting linear indices of the columns + S.G_J_2 = (KK-1)*Nx*Ny + (JJ-1)*Nx + II; + S.G_I_2 = I; + S.G_V_2 = V; + + % Gradient along z_direction + row_count = 1; + count = 1 ; + for kk=1:Nz + for jj=1:Ny + for ii=1:Nx + % off-diagonal elements + for p=1:n0 + % ii+p + I(count) = row_count; II(count) = ii; JJ(count) = jj; KK(count) = kk+p; + V(count) = w1(p+1)/dz; + count = count + 1; + % ii-p + I(count) = row_count; II(count) = ii ; JJ(count) = jj; KK(count) = kk-p; + V(count) = -w1(p+1)/dz; + count = count + 1; + end + row_count = row_count+1; + end + end + end + + if S.BCz == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (KK >= 1) & (KK <= Nz); + I = I(isIn); II = II(isIn); JJ = JJ(isIn); KK = KK(isIn); V = V(isIn); + elseif S.BCz == 0 + S.G_JOutl_3 = (KK<1); S.G_JOutr_3 = (KK>Nz); % Warning: Assumed influence of only neighboring cells + KK = mod(KK+(Nz-1),Nz)+1; + end + + % Getting linear indices of the columns + S.G_J_3 = (KK-1)*Nx*Ny + (JJ-1)*Nx + II; + S.G_I_3 = I; + S.G_V_3 = V; + +else + S = gradIndicesValues_cychel(S); +end + + diff --git a/src/h_nonlocal_vector_mult.m b/src/h_nonlocal_vector_mult.m new file mode 100644 index 00000000..3578f69e --- /dev/null +++ b/src/h_nonlocal_vector_mult.m @@ -0,0 +1,43 @@ +function Hnlx = h_nonlocal_vector_mult(DL11,DL22,DL33,DG1,DG2,DG3,Veff,X,S,kptvec) +% @brief Calculates Hamiltonian vector product, where Vnl is the nonlocal +% pseudopotential to be determined using the info stored in S. +% +% @authors Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @param DLii Discrete laplacian component in 1D along ith direction +% @param DGi Discrete gradient component in 1D along ith direction +% @param Veff Effective potential N x 1 vector +% @param X N x Ns matrix of eigenfunctions of Hamiltonian +% @param kptvec k-point vector for the current Block diagonalized problem +% @param Hnlx Hamiltonian times vector +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%======================================================================================== + +% (-0.5*Lap + Veff) * X +%Hnlx = -0.5*(lapVec(DL11,DL22,DL33,DG1,DG2,DG3,X,S)) + Veff * X; +Hnlx = -0.5*(lapVec(DL11,DL22,DL33,DG1,DG2,DG3,X,S)) + bsxfun(@times,Veff,X); + +% Vnl * X +if (kptvec(1) == 0 && kptvec(2) == 0 && kptvec(3) == 0) + fac = 1.0; +else + fac = 1.0i; +end + +for J = 1:S.n_atm + Chi_X_mult = zeros(S.Atom(J).angnum,size(X,2)); + for img = 1:S.Atom(J).n_image_rc + % Chi_X_mult = Chi_X_mult + (S.Atom(J).rcImage(img).Chi_mat .* S.W(S.Atom(J).rcImage(img).rc_pos))' * X(S.Atom(J).rcImage(img).rc_pos,:)* ... + Chi_X_mult = Chi_X_mult + ( bsxfun(@times, S.Atom(J).rcImage(img).Chi_mat, S.W(S.Atom(J).rcImage(img).rc_pos)) )' * X(S.Atom(J).rcImage(img).rc_pos,:) * ... + (exp(dot(kptvec,(S.Atoms(J,:)-S.Atom(J).rcImage(img).coordinates)*fac))); + end + % Chi_X_mult = Chi_X_mult .* S.Atom(J).gamma_Jl; + Chi_X_mult = bsxfun(@times,Chi_X_mult, S.Atom(J).gamma_Jl); + for img = 1:S.Atom(J).n_image_rc + Chi = S.Atom(J).rcImage(img).Chi_mat * (exp(-dot(kptvec,(S.Atoms(J,:)-S.Atom(J).rcImage(img).coordinates)*fac))); + Hnlx(S.Atom(J).rcImage(img).rc_pos,:) = Hnlx(S.Atom(J).rcImage(img).rc_pos,:) + Chi * Chi_X_mult; + end +end diff --git a/src/initialization.m b/src/initialization.m new file mode 100644 index 00000000..625973f5 --- /dev/null +++ b/src/initialization.m @@ -0,0 +1,1609 @@ +function S = initialization(filename) +% @brief initialization(filename) reads data from input file 'filename' +% and creates a struct 'S' to store all the data read and initialized. +% +% @param filename The input filename. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech + +% Set up inpt defaults +S = inpt_defaults(); + +% Read .inpt file +S = read_inpt(S, filename); + +% Read .ion file +S = read_ion(S, filename); + +% Read pseudopotential files +for ityp = 1:S.n_typ + if (S.Atm(ityp).psptyp == 0) + % WARNING: for TM format, lloc has to be set before reading + S = ReadPseudoPot(S.Atm(ityp).lloc,S.Atm(ityp).typ); + elseif (S.Atm(ityp).psptyp == 1) + S = readPseudopot(S, ityp, S.Atm(ityp).psdfname, S.Atm(ityp).typ); + else + error('Cannot recognize pseudopotential format!'); + end +end + +% Set up more defaults based on input files +S = setup_defaults(S, filename); + +% Calculate rb +S = Calculate_rb(S); + +% write initialized parameters into output file +S = Write_output_init(S, filename); + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function S = Calculate_rb(S) +% Starting and ending indices of b-region +if (S.cell_typ == 1 || S.cell_typ == 2) + pos_atm_x = 0; % atom location in x-direction + pos_atm_y = 0; % atom location in y-direction + pos_atm_z = 0; % atom location in z-direction + rb_up_x = 12; + f_rby = @(y) y; + rb_up_y = f_rby(12); + rb_up_z = 12; + +elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + pos_atm_x = S.xmax_at; % maximum R coordinate of any atom + pos_atm_y = 0; % atom location in theta-direction + pos_atm_z = 0; % atom location in z-direction + rb_up_x = S.xvac; % Radial direction vacuum + f_rby = @(y) acos(1 - y^2/(2*pos_atm_x^2)); + rb_up_y = f_rby(12); % Theta direction + rb_up_z = 12; % z-direction + +end +ii_s_temp = -ceil(rb_up_x/S.dx); +ii_e_temp = ceil(rb_up_x/S.dx); +jj_s_temp = -ceil(rb_up_y/S.dy); +jj_e_temp = ceil(rb_up_y/S.dy); +kk_s_temp = 0; +kk_e_temp = ceil(rb_up_z/S.dz); +xx_temp = pos_atm_x + (ii_s_temp-S.FDn:ii_e_temp+S.FDn)*S.dx; +yy_temp = pos_atm_y + (jj_s_temp-S.FDn:jj_e_temp+S.FDn)*S.dy; +zz_temp = pos_atm_z + (kk_s_temp-S.FDn:kk_e_temp+S.FDn)*S.dz; +[XX_3D_temp,YY_3D_temp,ZZ_3D_temp] = ndgrid(xx_temp,yy_temp,zz_temp); +Nx = (ii_e_temp-ii_s_temp)+1; +Ny = (jj_e_temp-jj_s_temp)+1; +Nz = (kk_e_temp-kk_s_temp)+1; +% Find distances +dd_temp = calculateDistance(XX_3D_temp,YY_3D_temp,ZZ_3D_temp,pos_atm_x,pos_atm_y,pos_atm_z,S); + +% Find integration weights +W_temp = IntgWts(Nx,Ny,Nz,1,1,1,xx_temp(S.FDn+1),S); % 1 - dirichlet BC on the boundary nodes +W_temp = reshape(W_temp,Nx,Ny,Nz); + +% Find VJ and bJ +for ityp = 1:S.n_typ + V_PS_temp = zeros(size(dd_temp)); + IsLargeThanRmax = dd_temp > S.Atm(ityp).r_grid_vloc(end); + V_PS_temp(IsLargeThanRmax) = -S.Atm(ityp).Z; + V_PS_temp(~IsLargeThanRmax) = interp1(S.Atm(ityp).r_grid_vloc, ... + S.Atm(ityp).r_grid_vloc.*S.Atm(ityp).Vloc, dd_temp(~IsLargeThanRmax), 'spline'); + + V_PS_temp = V_PS_temp./dd_temp; + V_PS_temp(dd_temp S.pseudocharge_tol && count <= 100 && rb_x <= rb_up_x && rb_y <= rb_up_y && rb_z <= rb_up_z ) + rb_x = rb_x + S.dx; + rb_z = rb_z + S.dz; + rb_y = f_rby(max(rb_x,rb_z)); + ii_rb = -1*ii_s_temp+S.FDn-floor(rb_x/S.dx)+1:-1*ii_s_temp+S.FDn+floor(rb_x/S.dx)+1; + jj_rb = -1*jj_s_temp+S.FDn-floor(rb_y/S.dy)+1:-1*jj_s_temp+S.FDn+floor(rb_y/S.dy)+1; + kk_rb = S.FDn+1:S.FDn+floor(rb_z/S.dz)+1; + err_rb = abs(sum(sum(sum(W_temp(ii_rb-S.FDn,jj_rb-S.FDn,kk_rb-S.FDn).*b_temp(ii_rb,jj_rb,kk_rb))))*2 + S.Atm(ityp).Z); + fprintf(' rb = {%.3f %.3f %.3f}, int_b = %.15f, err_rb = %.3e\n',rb_x,rb_y,rb_z,2*sum(sum(sum(W_temp(ii_rb-S.FDn,jj_rb-S.FDn,kk_rb-S.FDn).*b_temp(ii_rb,jj_rb,kk_rb)))),err_rb); + count = count + 1; + end + + assert(rb_x<=rb_up_x && rb_y<=rb_up_y && rb_z<=rb_up_z,'Need to increase upper bound for rb!'); + S.Atm(ityp).rb_x = rb_x; + S.Atm(ityp).rb_y = rb_y; + S.Atm(ityp).rb_z = rb_z; + % S.Atm(ityp).rb_x = ceil(rb_x/S.dx-1e-12)*S.dx; % + S.dx; + % S.Atm(ityp).rb_y = ceil(rb_y/S.dy-1e-12)*S.dy; % + S.dy; + % S.Atm(ityp).rb_z = ceil(rb_z/S.dz-1e-12)*S.dz; % + S.dz; + fprintf(' rb = {%.3f %.3f %.3f}\n',S.Atm(ityp).rb_x,S.Atm(ityp).rb_y,S.Atm(ityp).rb_z); +end + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function S = setup_defaults(S, filename) +% After reading the input files, set up remaining default values +S.temp_tol = 1e-12; + +% Density tolerance for exchange-correlation +S.xc_rhotol = 1e-14; + +% exchange correlation +if strcmp(S.XC, 'LDA_PW') || strcmp(S.XC, 'LDA') + S.xc = 0; +elseif strcmp(S.XC, 'LDA_PZ') + S.xc = 1; % TODO: Implement PZ LDA! +elseif strcmp(S.XC, 'GGA_PBE') || strcmp(S.XC, 'GGA') + S.xc = 2; +end + +% calculate Nelectron +S.Nelectron = 0; +for ityp = 1:S.n_typ + S.Nelectron = S.Nelectron + S.Atm(ityp).Z * S.Atm(ityp).n_atm_typ; +end + +% Save the initial positions, since later S.Atoms will be changed +S.Atoms_init = S.Atoms; + +% Cychel parameters +if (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + % Add the folder containing all the Cychel files to the path + addpath('../Cychel'); + count_prev = 0; + count = 0; + for ityp = 1:S.n_typ + if(S.IsFrac(ityp) == 0) + S.Atm(ityp).coords = coordinateTransformation_cychel(S,S.Atm(ityp).coords,'cart2noncart_dis'); + count = count + S.Atm(ityp).n_atm_typ; + S.Atoms(count_prev+1:count,:) = S.Atm(ityp).coords; + count_prev = count; + else + count = count + S.Atm(ityp).n_atm_typ; + count_prev = count; + end + end + + % Find minimum and maximum radial coordinate among all atoms + S.xmin_at = min(S.Atoms(:,1)); + S.xmax_at = max(S.Atoms(:,1)); + + % Find vacuum + S.xvac = (S.L1 - (S.xmax_at - S.xmin_at))/2; + + % Find inner and outer radius + S.xin = S.xmin_at - S.xvac; + S.xout = S.xmax_at + S.xvac; + fprintf('Cychel radial direction parameters: \n'); + fprintf('Vacuum %f, Inner radius %f, Outer radius %f\n',S.xvac,S.xin,S.xout); + + % Rotational matrix + theta1 = S.L2; + S.RotM1 = [cos(theta1),-sin(theta1),0; sin(theta1),cos(theta1),0; 0 0 1]; + theta2 = S.alph*S.L3; + S.RotM2 = [cos(theta2),-sin(theta2),0; sin(theta2),cos(theta2),0; 0 0 1]; +end + +% Check the cell typ (orthogonal or non-orthogonal) +if(abs(dot(S.lat_vec(1,:),S.lat_vec(2,:))) > S.temp_tol ||... + abs(dot(S.lat_vec(2,:),S.lat_vec(3,:))) > S.temp_tol ||... + abs(dot(S.lat_vec(3,:),S.lat_vec(1,:))) > S.temp_tol) + S.cell_typ = 2; +end + +S.lat_uvec(1,:) = S.lat_vec(1,:)/norm(S.lat_vec(1,:)); +S.lat_uvec(2,:) = S.lat_vec(2,:)/norm(S.lat_vec(2,:)); +S.lat_uvec(3,:) = S.lat_vec(3,:)/norm(S.lat_vec(3,:)); + +% Set up transformation matrices for non orthogonal cells +if S.cell_typ == 2 + % Jacobian + S.Jacb = det(S.lat_uvec'); + assert(S.Jacb > 0.0,'Volume is negative!'); + + % metric_T, Gradient and laplacian transformation matrices + S.metric_T = S.lat_uvec * S.lat_uvec' ; + S.metric_T(1,2) = 2*S.metric_T(1,2); + S.metric_T(2,3) = 2*S.metric_T(2,3); + S.metric_T(1,3) = 2*S.metric_T(1,3); + S.grad_T = inv(S.lat_uvec') ; + S.lapc_T = S.grad_T * S.grad_T' ; + S.lapc_T(1,2) = 2*S.lapc_T(1,2); + S.lapc_T(2,3) = 2*S.lapc_T(2,3); + S.lapc_T(1,3) = 2*S.lapc_T(1,3); + + count_prev = 0; + count = 0; + for ityp = 1:S.n_typ + if(S.IsFrac(ityp) == 0) + S.Atm(ityp).coords = transpose(S.grad_T * transpose(S.Atm(ityp).coords)); + count = count + S.Atm(ityp).n_atm_typ; + S.Atoms(count_prev+1:count,:) = S.Atm(ityp).coords; + count_prev = count; + else + count = count + S.Atm(ityp).n_atm_typ; + count_prev = count; + end + end +end + +% Set up number of spin +if S.spin_typ == 0 + S.nspin = 1; +else + S.nspin = 2; +end + +% Provide default spin if not provided +if S.nspin == 2 + rng('default'); + for ityp = 1:S.n_typ + if(S.IsSpin(ityp) == 0) + S.Atm(ityp).mag = -S.Atm(ityp).Z + 2 * S.Atm(ityp).Z * rand(S.Atm(ityp).n_atm_typ,1); + end + end +end + +% set up default smearing if not provided +if S.bet < 0 + if S.elec_T_type == 0 % fermi-dirac + % The electronic temperature corresponding to 0.1 eV is 1160.452211 K + S.bet = 27.21138602 / 0.1; % smearing = 0.1 eV = 0.00367493225 Ha, Beta := 1 / smearing + elseif S.elec_T_type == 1 % gaussian smearing + % The electronic temperature corresponding to 0.2 eV is 2320.904422 K + S.bet = 27.21138602 / 0.2; % smearing = 0.2 eV = 0.00734986450 Ha, Beta := 1 / smearing + end + S.Temp = 1./(3.166810501187400e-06 * S.bet); +end + +% BCx = 0 -> periodic, BCx = 1 -> dirichlet +if S.BC >= 0 % if user provides BOUNDARY_CONDITION: 1-4 + if(S.BC == 1) + S.BCx = 1; S.BCy = 1; S.BCz = 1; + elseif(S.BC == 2) + S.BCx = 0; S.BCy = 0; S.BCz = 0; + elseif(S.BC == 3) + S.BCx = 0; S.BCy = 0; S.BCz = 1; + elseif(S.BC == 4) + %S.BCx = 0; S.BCy = 1; S.BCz = 1; + S.BCx = 1; S.BCy = 1; S.BCz = 0; + else + error('Boundary condition should be one among {1,2,3,4}'); + end +elseif S.BCx >= 0 && S.BCy >= 0 && S.BCz >= 0 % if user provides BCx,BCy,BCz + n_Dirichlet = S.BCx + S.BCy + S.BCz; + if n_Dirichlet == 0 + S.BC = 2; % Periodic BC in all 3D + elseif n_Dirichlet == 1 + S.BC = 3; % Surface, Periodic in 2D, Dirichlet in 1D + elseif n_Dirichlet == 2 + S.BC = 4; % Wire, Periodic in 1D, Dirichlet in 2D + elseif n_Dirichlet == 3 + S.BC = 1; % Dirichlet in all 3D + end +else + % if user does not provide any BC, set default to periodic in 3D + S.BC = 2; + S.BCx = 0; S.BCy = 0; S.BCz = 0; +end + +L1 = S.L1; L2 = S.L2; L3 = S.L3; + +% S.Nx, S.Ny, S.Nz is number of intervals now +if S.Nx > 0 && S.Ny > 0 && S.Nz > 0 + S.dx = S.L1 / S.Nx; + S.dy = S.L2 / S.Ny; + S.dz = S.L3 / S.Nz; +elseif S.ecut > 0 + S.mesh_spacing = Ecut2h(S.ecut, S.FDn); + S.Nx = max(round(S.L1/S.mesh_spacing),1); + S.Ny = max(round(S.L2/S.mesh_spacing),1); + S.Nz = max(round(S.L3/S.mesh_spacing),1); + S.dx = S.L1 / S.Nx; + S.dy = S.L2 / S.Ny; + S.dz = S.L3 / S.Nz; +elseif S.mesh_spacing > 0 + S.Nx = max(round(S.L1/S.mesh_spacing),1); + S.Ny = max(round(S.L2/S.mesh_spacing),1); + S.Nz = max(round(S.L3/S.mesh_spacing),1); + S.dx = S.L1 / S.Nx; + S.dy = S.L2 / S.Ny; + S.dz = S.L3 / S.Nz; +end + +dx = S.dx; dy = S.dy; dz = S.dz; +S.dV = S.dx * S.dy * S.dz * S.Jacb; + +% Finite-difference discretization +S.Nx = S.Nx + S.BCx; +S.Ny = S.Ny + S.BCy; +S.Nz = S.Nz + S.BCz; +Nx = S.Nx; Ny = S.Ny; Nz = S.Nz; +S.N = S.Nx * S.Ny * S.Nz; + +% map atom positions back to domain for periodic domain +% in x direction +isAtomOutx = sum(S.Atoms(:,1) < 0 | S.Atoms(:,1) >= S.L1) > 0; +if (isAtomOutx) + if S.BCx == 0 + S.Atoms(:,1) = mod(S.Atoms(:,1), S.L1); + for ityp = 1:S.n_typ + S.Atm(ityp).coords(:,1) = mod(S.Atm(ityp).coords(:,1),S.L1); + end + fprintf(' Warning: mapped atom position back to domain in x dir!\n'); + else + error('Atom out of domain in x dir!'); + end +end +% in y direction +isAtomOuty = sum(S.Atoms(:,2) < 0 | S.Atoms(:,2) >= S.L2) > 0; +if (isAtomOuty) + if S.BCy == 0 + S.Atoms(:,2) = mod(S.Atoms(:,2), S.L2); + for ityp = 1:S.n_typ + S.Atm(ityp).coords(:,2) = mod(S.Atm(ityp).coords(:,2),S.L2); + end + fprintf(' Warning: mapped atom position back to domain in y dir!\n'); + else + error('Atom out of domain in y dir!'); + end +end +% in z direction +isAtomOutz = sum(S.Atoms(:,3) < 0 | S.Atoms(:,3) >= S.L3) > 0; +if (isAtomOutz) + if S.BCz == 0 + S.Atoms(:,3) = mod(S.Atoms(:,3), S.L3); + for ityp = 1:S.n_typ + S.Atm(ityp).coords(:,3) = mod(S.Atm(ityp).coords(:,3),S.L3); + end + fprintf(' Warning: mapped atom position back to domain in z dir!\n'); + else + error('Atom out of domain in z dir!'); + end +end + +if (isAtomOutx || isAtomOuty || isAtomOutz) + fprintf(' After mapping\n COORD:\n'); + disp(S.Atoms); +end + +% Finite difference weights of the second derivative +FDn = S.FDn; +w2 = zeros(1,FDn+1) ; +for k=1:FDn + w2(k+1) = (2*(-1)^(k+1))*(factorial(FDn)^2)/... + (k*k*factorial(FDn-k)*factorial(FDn+k)); + w2(1) = w2(1)-2*(1/(k*k)); +end +S.w2 = w2; + +% Finite difference weights of the first derivative +w1 = zeros(1,FDn) ; +for k=1:FDn + w1(k+1) = ((-1)^(k+1))*(factorial(FDn)^2)/... + (k*factorial(FDn-k)*factorial(FDn+k)); +end +S.w1 = w1; + +% Weights for spatial integration over domain +% S.W = IntgWts(S.Nx,S.Ny,S.Nz,S.BCx,S.BCy,S.BCz,S.xin,S); +if S.cell_typ == 1 || S.cell_typ == 2 + S.W = ones(S.N,1) * (S.dx*S.dy*S.dz*S.Jacb); +else + S.W = IntgWts(S.Nx,S.Ny,S.Nz,S.BCx,S.BCy,S.BCz,S.xin,S); +end + +% assert(abs(sum(S.W)-pi*(S.xout*S.xout-S.xin*S.xin)*S.L3/25)<1e-6, ... +% 'Incorrect weights for spatial integration!'); + +% Brillouin-Zone Sampling +S = Generate_kpts(S); + +% Create spherical harmonics for poisson solve for isolated clusters +if (S.BCx == 1 && S.BCy == 1 && S.BCz == 1) + % Calculate Spherical Harmonics with origin shifted to the center of the domain + xx_aug = (0-FDn:Nx+FDn-1)*dx;% - L1/2; + yy_aug = (0-FDn:Ny+FDn-1)*dy;% - L2/2; + zz_aug = (0-FDn:Nz+FDn-1)*dz;% - L3/2; + [XX_AUG_3D,YY_AUG_3D,ZZ_AUG_3D] = ndgrid(xx_aug,yy_aug,zz_aug); + % Find distances + RR_AUG_3D = calculateDistance(XX_AUG_3D,YY_AUG_3D,ZZ_AUG_3D,L1/2,L2/2,L3/2,S); + + XX_AUG = reshape(XX_AUG_3D,[],1); + YY_AUG = reshape(YY_AUG_3D,[],1); + ZZ_AUG = reshape(ZZ_AUG_3D,[],1); + RR_AUG = reshape(RR_AUG_3D,[],1); + + S.RR_AUG = RR_AUG; + S.RR_AUG_3D = RR_AUG_3D; + + in_flag = ones(Nx+2*FDn,Ny+2*FDn,Nz+2*FDn); + in_flag(1:FDn,:,:) = 0; + in_flag(:,1:FDn,:) = 0; + in_flag(:,:,1:FDn) = 0; + in_flag(FDn+Nx+1:end,:,:) = 0; + in_flag(:,FDn+Ny+1:end,:) = 0; + in_flag(:,:,FDn+Nz+1:end) = 0; + isIn = (in_flag~=0); + + S.isIn = isIn; + S.RR = RR_AUG(isIn); + + pos_node_cart = coordinateTransformation(S,[XX_AUG,YY_AUG,ZZ_AUG],'noncart2cart_dis'); + pos_atm_cart = coordinateTransformation(S,[L1/2,L2/2,L3/2],'noncart2cart_dis'); + XX_AUG = bsxfun(@minus,pos_node_cart(:,1),pos_atm_cart(:,1)); + YY_AUG = bsxfun(@minus,pos_node_cart(:,2),pos_atm_cart(:,2)); + ZZ_AUG = bsxfun(@minus,pos_node_cart(:,3),pos_atm_cart(:,3)); + + l_cut = 6; + SH = repmat(struct([]),l_cut+1,1); + for l = 0:l_cut + for m = -l:l + SH(l+1).Ylm_AUG(:,m+l+1) = sphericalHarmonics(XX_AUG,YY_AUG,ZZ_AUG,l,m,'real'); + Ylm_AUG_TEMP = SH(l+1).Ylm_AUG(:,m+l+1); + SH(l+1).Ylm(:,m+l+1) = Ylm_AUG_TEMP(isIn); + % SH(l+1).Ylm(:,m+l+1) = sphericalHarmonics(XX,YY,ZZ,l,m,'real'); + end + end + + S.l_cut = l_cut; + S.SH = SH; +end + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% set default values to the same default as SPARC % +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% first find effective mesh size +if S.cell_typ < 3 + dx2_inv = 1/(S.dx * S.dx); + dy2_inv = 1/(S.dy * S.dy); + dz2_inv = 1/(S.dz * S.dz); + h_eff = sqrt(3.0 / (dx2_inv + dy2_inv + dz2_inv)); +elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + dx2_inv = 1/(S.dx * S.dx); + dy2_inv = 1/(((S.xin+S.xout)/2)*S.dy)^2; + dz2_inv = 1/(S.dz * S.dz); + h_eff = sqrt(3.0 / (dx2_inv + dy2_inv + dz2_inv)); +end +% find npl +if S.npl < 0 + fprintf('## Chebyshev polynomial degree not provided, finding npl ...\n'); + S.npl = Mesh2ChebDegree(h_eff); + fprintf('## Based on the mesh size, npl is set to: %d\n',S.npl); +end + +% Nev +if S.Nev < 0 + fprintf('## Number of states not provided, finding Nev ...\n'); + S.Nev = floor(S.Nelectron / 2) * 1.2 + 5; + S.Nev = round(S.Nev); + fprintf('## Based on the number of electrons, Nev is set to: %d\n',S.Nev); +end + +% SCF_tol +if S.SCF_tol < 0 + log10_neatom = log10(S.Nelectron / S.n_atm); + target_force_accuracy = -1.0; + target_energy_accuracy = -1.0; + if S.accuracy_level >= 0 + target_force_accuracy = 10^(S.accuracy_level + 1); + elseif S.target_force_accuracy > 0 + target_force_accuracy = S.target_force_accuracy; + elseif S.target_energy_accuracy > 0 + target_energy_accuracy = S.target_energy_accuracy; + end + + % if none of the accuracy levels are specified, set force_accuracy to + % 1e-3 + if target_force_accuracy < 0 && target_energy_accuracy < 0 + target_force_accuracy = 1e-3; + end + + % choose SCF tol based on the desired accuracy + if target_force_accuracy > 0 + a = 1.03; + b = -0.33145 + 1.1761 * log10_neatom; + S.SCF_tol = 10^((log10(target_force_accuracy) - b)/a); + elseif target_energy_accuracy > 0 + a = 2.02; + b = -0.25440 + 1.0000 * log10_neatom; + S.SCF_tol = 10^((log10(target_energy_accuracy) - b)/a); + end + fprintf('## Based on the desired accuracy, SCF_tol is set to: %.3e\n',S.SCF_tol); +end + +% poisson_tol +if S.poisson_tol < 0 + fprintf('## Poisson tolerance not provided, choosing poisson_tol ...\n') + S.poisson_tol = S.SCF_tol * 0.01; + fprintf('## poisson_tol is set to: %.3e\n',S.poisson_tol); +end + +% pseudocharge_tol +if S.pseudocharge_tol < 0 + fprintf('## Pseudocharge tolerance not provided, choosing pseudocharge_tol ...\n') + S.pseudocharge_tol = S.SCF_tol * 0.01; + fprintf('## pseudocharge_tol is set to: %.3e\n',S.pseudocharge_tol); +end + +% % kerker_tol +% if S.kerker_tol < 0 +% S.kerker_tol = h_eff * h_eff * 0.001; +% end + +% precond_tol +if S.precond_tol < 0 + S.precond_tol = h_eff * h_eff * 0.001; +end + +% mixing parameter for simple mixing +if S.MixingParameterSimple < 0 + S.MixingParameterSimple = S.MixingParameter; +end + +% Preconditioner for SCF convergence +if S.MixingVariable < 0 + % L_diag = sqrt(S.L1 * S.L1 + S.L2 * S.L2 + S.L3 * S.L3); + % if (L_diag <= 20 || (S.BC ~= 2 && S.BC ~= 0)) + % S.MixingVariable = 1; + % else + % S.MixingVariable = 0; + % end + S.MixingVariable = 1; % set default mixing var to potential +end + +if S.MixingPrecond < 0 + % if S.MixingVariable == 0 + % S.MixingPrecond = 1; + % else + % S.MixingPrecond = 0; + % end + S.MixingPrecond = 0; % set default precond to none +end + +% set up coefficients +if S.MixingPrecond == 1 % kerker + S.precondcoeff_a = 1.0; + S.precondcoeff_lambda_TF = S.precond_kTF * S.precond_kTF; + S.precondcoeff_k = 0; +elseif S.MixingPrecond == 2 % resta + % put these in input options + %max_q = sqrt(3) * 2*pi/0.08; % Maximum q in the domain of fit + max_q = 100; + % mpower = 2; % The power used in the fit + % a0 = 0.25; % parameters of the preconditioner + % ktf = 1; % parameters of the preconditioner + % q0 = 1.36; % parameters of the preconditioner + % e0 = 5.7; % parameters of the preconditioner + % Rs = 2.76; % parameters of the preconditioner + mpower = S.precond_fitpow; + ktf = S.precond_kTF; + a0 = S.precond_thresh; + q0 = S.precond_resta_q0; + Rs = S.precond_resta_Rs; + e0 = sinh(q0*Rs)/(q0*Rs); % parameters of the preconditioner + %[a_temp, lambda_TF_temp, const_temp] = fit_mixing_preconditioner(... + % 100,1.36,5.7,2.76,0.25,1,2,2); + [a_temp, lambda_TF_temp, const_temp] = fit_mixing_preconditioner(... + max_q, q0, e0, Rs, a0, ktf, mpower, 2); + % store coeffs in S + S.precondcoeff_a = a_temp; + S.precondcoeff_lambda_TF = lambda_TF_temp; + S.precondcoeff_k = const_temp; +elseif S.MixingPrecond == 3 % truncated kerker + % put these in input options + %max_q = sqrt(3) * 2*pi/0.08; % Maximum q in the domain of fit + max_q = 100; + %mpower = 2; % The power used in the fit + %a0 = 0.25; % parameters of the preconditioner + %ktf = 1; % parameters of the preconditioner + %q0 = 1.36; % parameters of the preconditioner + %Rs = 2.76; % parameters of the preconditioner + mpower = S.precond_fitpow; + ktf = S.precond_kTF; + a0 = S.precond_thresh; + q0 = S.precond_resta_q0; + Rs = S.precond_resta_Rs; + e0 = sinh(q0*Rs)/(q0*Rs); % parameters of the preconditioner + [a_temp, lambda_TF_temp, const_temp] = fit_mixing_preconditioner(... + max_q, q0, e0, Rs, a0, ktf, mpower, 1); + S.precondcoeff_a = a_temp; + S.precondcoeff_lambda_TF = lambda_TF_temp; + S.precondcoeff_k = const_temp; +end + +if S.nspin == 1 + S.occfac = 2; +else + S.occfac = 1; +end + +% Name of the relax file +% if S.RelaxFlag == 1 +% S.relaxfname = strcat(filename,'.geopt'); +% i = 1; +% while exist(S.relaxfname,'file') +% S.relaxfname = sprintf('%s.geopt_%d',filename,i); +% i = i + 1; +% end +% +% % if there are already 100 files, then start using .geopt only +% OUT_MAX = 100; +% if i > OUT_MAX +% S.relaxfname = strcat(filename,'.geopt'); +% end +% end + +% Name of the MD file +% if S.MDFlag == 1 +% S.mdfname = strcat(filename,'.aimd'); +% i = 1; +% while exist(S.mdfname,'file') +% S.mdfname = sprintf('%s.aimd_%d',filename,i); +% i = i + 1; +% end +% +% % if there are already 100 files, then start using .geopt only +% OUT_MAX = 100; +% if i > OUT_MAX +% S.mdfname = strcat(filename,'.aimd'); +% end +% end + + +if (S.RelaxFlag || S.MDFlag) + % Name of the restart file + S.restartfname = strcat(filename,'.restart'); + % charge difference histories for charge extrapolation + S.delta_rho_tm2 = zeros(S.N,1); + S.delta_rho_tm1 = zeros(S.N,1); + S.delta_rho_t = zeros(S.N,1); + S.delta_rho_in_tp1 = zeros(S.N,1); + % S.dV_tm2 = S.dV; + % S.dV_tm1 = S.dV; + % S.dV_t = S.dV; + % S.dV_tp1 = S.dV; + S.atom_pos_tm2 = S.Atoms_init; + S.atom_pos_tm1 = S.Atoms_init; + S.atom_pos_t = S.Atoms_init; + S.atom_pos_tp1 = S.Atoms_init; + S.Atoms_old = S.Atoms_init; +end + +S.Relax_iter = 1; +S.ForceCount = 1; +S.amu2au = 1822.888485332371; % 1 au = 9.10938356e-31 Kg; 1 amu = 1.660539040e-27 Kg; +S.fs2atu = 41.34137333649300; %1atu = 2.418884326509e-17 s; + +fprintf(' Creating differentiation matrices ...\n'); +t1 = tic; + +% Calculate discrete laplacian (1D) and discrete gradient indices' values +S = lapIndicesValues_1d(S); +S = gradIndicesValues(S); + +% Calculate discrete laplacian +[DL11,DL22,DL33,DG1,DG2,DG3] = blochLaplacian_1d(S,[0 0 0]); +if S.cell_typ < 3 + S.Lap_std = S.lapc_T(1,1) * kron(speye(S.Nz),kron(speye(S.Ny),DL11)) + S.lapc_T(2,2) * kron(speye(S.Nz),kron(DL22,speye(S.Nx))) + ... + S.lapc_T(3,3) * kron(DL33,kron(speye(S.Ny),speye(S.Nx))) ; + if (S.cell_typ == 2) + MDL = S.lapc_T(1,2) * kron(speye(S.Nz),kron(DG2,DG1)) + S.lapc_T(2,3) * kron(DG3,kron(DG2,speye(S.Nx))) + ... + S.lapc_T(1,3) * kron(DG3,kron(speye(S.Ny),DG1)) ; + S.Lap_std = S.Lap_std + MDL; + end +elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + S.Lap_std = kron(speye(S.Nz),kron(speye(S.Ny),(DL11+DG1))) + kron(DL33,kron(speye(S.Ny),speye(S.Nx))) + ... + kron(speye(S.Nz),kron(DL22,S.R2inv)); + if (S.cell_typ == 4 || S.cell_typ == 5) + MDL = kron(speye(S.Nz),kron(DL22,speye(S.Nx))) + kron(DG3,kron(DG2,speye(S.Nx))); + S.Lap_std = S.Lap_std + MDL; + end +end + +% Calculate discrete gradient +S.grad_1 = blochGradient(S,[0 0 0],1); +S.grad_2 = blochGradient(S,[0 0 0],2); +S.grad_3 = blochGradient(S,[0 0 0],3); + +% Calculate preconditioners for negative discrete laplacian +[S.LapPreconL, S.LapPreconU] = ilu(S.Lap_std,struct('droptol',1e-5)); + +fprintf(' Done. (%.3f sec)\n', toc(t1)); + +% Estimate memory usage +S.memory_usage = estimate_memory(S); + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function memory_usage = estimate_memory(S) +% estimate the memory required for the simulation +size_double = 8; + +fd_order = S.FDn * 2; + +N_ex = (S.Nx+fd_order) * (S.Ny+fd_order) * (S.Nz+fd_order); + +% orbitals (dominant) +ncpy_orbitals = 4; % 4 copies required during chebyshev filtering +if S.nspin ~= 1, ncpy_orbitals = ncpy_orbitals * 2; end +% for kpoints, the factor 2 is for complex entries +if S.tnkpt ~= 1, ncpy_orbitals = ncpy_orbitals * 2 * S.tnkpt; end +memory_orbitals = S.N * S.Nev * size_double * ncpy_orbitals; + +% sparse matrices +% Lap_std, grad_i, {GIi, GJi, GVi} +% (nnz * 2 + ncol + 1) * size_double +nnz_sparse = (2 * (3*fd_order+1) + 3 * fd_order) * S.N; +memory_sparse = (2*nnz_sparse + S.N + 1) * size_double ... + + 9*fd_order*S.N * size_double + (S.BC ~= 1) * 6*fd_order*S.N; + +% vectors, rho, phi, Veff, ...; isIn, RR_AUG, RR_AUG_3D +memory_vectors = 14 * S.N * size_double + ... + + (S.BC == 1) * 3 * N_ex * size_double ... + + (S.RelaxFlag || S.MDFlag) * 4 * S.N * size_double; + +% spherical harmonics +if S.BC == 1 + memory_SH = (6+1)^2 * (S.N + N_ex) * size_double; +else + memory_SH = 0; +end + +% history matrix +memory_hist = 2 * S.MixingHistory * S.N * size_double; + +% total +memory_usage = memory_orbitals + memory_sparse + memory_vectors ... + + memory_SH + memory_hist; + +fprintf('\n'); +fprintf(' Estimated memory usage:\n'); +fprintf(' Total: %s\n', print_mem(memory_usage)); +fprintf(' orbitals : %s\n', print_mem(memory_orbitals)); +fprintf(' sparse matrices : %s\n', print_mem(memory_sparse)); +fprintf(' global-size vectors : %s\n', print_mem(memory_vectors)); +if S.BC == 1 + fprintf(' spherical harmonics : %s\n', print_mem(memory_SH)); +end +fprintf(' mixing histories : %s\n', print_mem(memory_hist)); +fprintf('\n'); + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function [mem_str, nXB, XB] = print_mem(nBytes) +% given memory size in Bytes, print in appropriate units + +if nBytes < 0 + error('Memory size must be non-negative!'); +end +scale = floor(log(nBytes)/log(1024)); +if nBytes == 0, scale = 0; end +switch scale + case 0 + nXB = nBytes; XB = 'B'; + case 1 + nXB = nBytes/(1024); XB = 'kB'; + case 2 + nXB = nBytes/(1024^2); XB = 'MB'; + case 3 + nXB = nBytes/(1024^3); XB = 'GB'; + case 4 + nXB = nBytes/(1024^4); XB = 'TB'; + case 5 + nXB = nBytes/(1024^5); XB = 'PB'; + otherwise + % use PB for all larger mem size + nXB = nBytes/(1024^5); XB = 'PB'; +end + +if scale == 0 + mem_str = sprintf('%7.0f %s',nXB,XB); +else + mem_str = sprintf('%7.2f %s',nXB,XB); +end + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function npl = Mesh2ChebDegree(h) + % the relation between h and npl is fit with a cubic polynomial + % p(x) = p3 * x^3 + p2 * x^2 + p1 * x + p0. + p3 = -700. / 3.; + p2 = 1240. / 3.; + p1 = -773. / 3.; + p0 = 1078. / 15.; + if (h > 0.7) + npl = 14; + else + npl = ((p3 * h + p2) * h + p1) * h + p0; + end + npl = round(npl); +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function S = inpt_defaults() +% SET_DEFAULTS sets up the default parameters + +% cell_typ: 1 - orthogonal unit cell or 2 - non-orthogonal unit cell +cell_typ = 1; % default is orthogonal + +% lat_vec: Lattice unit vectors +lat_vec = eye(3); +% corresponding metric_T, grad_T, lapc_T and Jacb +metric_T = eye(3); +grad_T = eye(3); +lapc_T = eye(3); +Jacb = 1; + +% L1, L2, L3: domain size in each direction +% no defaults +L1 = 0.0; +L2 = 0.0; +L3 = 0.0; + +% Nx, Ny, Nz: number of finite-difference grids in each direction +% no defaults +Nx = 0; +Ny = 0; +Nz = 0; +% N: N = Nx * Ny * Nz +N = 0; + +% Ecut +ecut = -1.0; + +% mesh spacing +mesh_spacing = -1.0; + +% kptgrid: k-point grid +kptgrid = [0.0 0.0 0.0]; % default is Gamma-point + +% shift in k-point grid +kptshift = [0.0 0.0 0.0]; + +% nkpt: number of k-points +nkpt = [1 1 1]; + +% tnkpt: number of Time-Reversal Symmetry reduced k-points +tnkpt = 1; + +% wkpt: weights for k-points +wkpt = 1; + +% BC: boundary conditions. +% 1 - Zero Dirichlet, 2 - Periodic, +% 3 - surface in x-y, 4 - wire along z-direction +BC = -1; % will be set up later after reading user inputs +BCx = -1; BCy = -1; BCz = -1; + +% isBS: flag for band structure calculation +isBS = 0; % Default is off + +% lattice: lattice type, for band structure calculation +lattice = 'undefined'; + +% SCF_tol: SCF tolerance +SCF_tol = -1.0; % default will be set after inpt is read + +% Nev: Number of states/bands +Nev = -1; % default will be set after inpt is read + +% poisson_tol: Poisson tolerance +poisson_tol = -1; % default will be set after inpt is read + +% pseudocharge_tol: Pseudocharge (rb) tolerance +pseudocharge_tol = -1; + +% Cst: Factor for conversion from Ha to eV +Cst = 27.21138602; + +% Temp: Electronic temperature, beta := 1/ (kB * Temp) +%Temp = 315.7751307269723; +kB = (8.6173303e-5)/Cst; +%bet = 1.0 / (kB * Temp); % beta = 1 / smearing +elec_T_type = 1; % gaussian smearing +bet = -1; +Temp = -1; + +% npl: Degree of Chebyshev polynomial +npl = -1; % default will be set after inpt is read + +% conditioner: mixing type and preconditioner +% 1 - Potential mixing , 2 - Density + Kerker, 3 - Density mixing +% conditioner = 1; + +% FDn: half of finite difference order +FDn = 6; + +% rc_ref: rc reference +rc_ref = 0.5; + +% max_relax_it: Maximun number of relaxations +max_relax_it = 0; + +% dbg_switch: debug switch +dbg_switch = 0; + +% xc: Exchange-correlation functional +% 0 - LDA_PW, 1 - LDA_PZ, 2 - PBE(GGA) +xc = 0; + +% Nelectron: number of electrons +% no default +Nelectron = 0; + +% n_typ: number of atom types +n_typ = 0; + +S = struct(... + 'cell_typ',cell_typ,'lat_vec',lat_vec,'metric_T',metric_T,... + 'grad_T',grad_T, 'lapc_T',lapc_T,'Jacb',Jacb,'L1',L1,'L2',L2,'L3',L3,... + 'Nx',Nx,'Ny',Ny,'Nz',Nz,'N',N,'ecut',ecut,'mesh_spacing',mesh_spacing,'kptgrid',kptgrid,... + 'kptshift',kptshift,'nkpt',nkpt,'tnkpt',tnkpt,'wkpt',wkpt,'BC',BC,'BCx',BCx,'BCy',BCy,'BCz',BCz,... + 'isBS',isBS,'lattice',lattice,'SCF_tol',SCF_tol,'Nev',Nev,'poisson_tol',poisson_tol,... + 'pseudocharge_tol',pseudocharge_tol, 'Cst',Cst,'kB',kB,'elec_T_type',elec_T_type,... + 'Temp',Temp,'bet',bet,'npl',npl,'FDn',FDn,... + 'rc_ref',rc_ref,'max_relax_it',max_relax_it,... + 'dbg_switch',dbg_switch,'xc',xc,... + 'Nelectron',Nelectron,'n_typ',n_typ); + +S.TimeRevSym = 1; + +S.spin_typ = 0; +S.nspin = 1; % spin + +% EXTRA variables from SPARC +S.CheFSI_Optmz = 0; +S.chefsibound_flag = 0; +S.FixRandSeed = 0; +S.rhoTrigger = 4; +S.NetCharge = 0; +S.MAXIT_SCF = 100; +S.MINIT_SCF = 3; +S.MAXIT_POISSON = 1000; +S.accuracy_level = -1; +S.target_force_accuracy = -1.0; +S.target_energy_accuracy = -1.0; +S.TOL_RELAX = 5e-4; +S.TOL_LANCZOS = 1e-2; +% S.kerker_tol = -1; +S.precond_tol = -1; + +S.precond_kTF = 1; +S.precond_thresh = 0.25; +S.precond_fitpow = 2; +S.precond_resta_q0 = 1.36; +S.precond_resta_Rs = 2.76; + +% set back to -1 +S.MixingVariable = 1; +S.MixingPrecond = 0; +S.Pf_guess = []; + +S.MixingHistory = 7; +S.MixingParameter = 0.3; +S.MixingParameterSimple = -1.0; % for simple mixing, set up later +S.PulayFrequency = 1; +S.PulayRestartFreq = 0; +S.TWtime = 1000000000; +S.RelaxFlag = 0; +S.RelaxMeth = 'LBFGS'; +S.max_relax_it = 100; +S.max_dilatation = 1.2; +S.TOL_RELAX_CELL = 0.01; % in GPa (max pressure) +S.MDFlag = 0; +S.RestartFlag = 0; +S.MDMeth = 'NVE'; +S.MD_dt = 1.0; +S.MD_Nstep = 0; +S.ion_T = -1.0; +S.thermos_TF = -1.0; +S.ion_elec_eqT = 1; +S.ion_vel_dstr = 2; +S.NLCG_sigma = 0.5; +S.qmass = 1; +S.L_history = 20; +S.L_finit_stp = 5e-3; +S.L_maxmov = 0.2; +S.L_autoscale = 1; +S.L_lineopt = 1; +S.L_icurv = 1.0; +S.FIRE_dt = 1.0; +S.FIRE_mass = 1.0; +S.FIRE_maxmov = 0.2; +S.Calc_stress = 0; +S.Calc_pres = 0; +S.PrintForceFlag = 1; % flag for printing forces +S.PrintAtomPosFlag = 1; % flag for printing atomic positions +S.PrintAtomVelFlag = 1; % flag for printing atomic velocities +S.PrintElecDensFlag = 0; % flag for printing final electron density +S.PrintEigenFlag = 0; % Flag for printing final eigenvalues and occupations +S.PrintMDout = 1; % Flag for printing MD output in a .aimd file +S.PrintRelaxout = 1; % Flag for printing relax output in a .relax file +S.Printrestart = 1; % Flag for printing output needed for restarting a simulation +S.Printrestart_fq = 1; % Steps after which the output is written in the restart file + +% Origin of the unit cell wrt some global origin +S.xin = 0; +S.yin = 0; +S.zin = 0; + +% Cychel +S.alph = 0.0; +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function S = Write_output_init(S, filename) + +% open .out file +outfname = strcat(filename,'.out'); +i = 1; +while exist(outfname,'file') + outfname = sprintf('%s.out_%d',filename,i); + i = i + 1; +end + +suffixNum = i-1; % save suffix number, only used if suffixNum > 0 + +% if there are already 100 files, then start using .out only +OUT_MAX = 100; +if i > OUT_MAX + outfname = strcat(filename,'.out'); + suffixNum = -1; +end + +% create an output file and write initial variables +fileID = fopen(outfname,'w'); +if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); +end + +start_time = fix(clock); +fprintf(fileID,'***************************************************************************\n'); +fprintf(fileID,'* M-SPARC (Dec 17, 2019) *\n'); +fprintf(fileID,'* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech *\n'); +fprintf(fileID,'* Distributed under GNU General Public License 3 (GPL) *\n'); +fprintf(fileID,'* Date: %s Start time: %02d:%02d:%02d *\n',date,start_time(4),start_time(5),start_time(6)); +fprintf(fileID,'***************************************************************************\n'); +fprintf(fileID,' Input parameters \n'); +fprintf(fileID,'***************************************************************************\n'); + +fprintf(fileID,'CELL: %f %f %f \n',S.L1,S.L2,S.L3); +if max(max(abs(S.lat_vec - eye(3)))) > 1e-14 + fprintf(fileID,'LATVEC:\n'); + fprintf(fileID,'%.15f %.15f %.15f \n',S.lat_vec(1,:)); + fprintf(fileID,'%.15f %.15f %.15f \n',S.lat_vec(2,:)); + fprintf(fileID,'%.15f %.15f %.15f \n',S.lat_vec(3,:)); +end +fprintf(fileID,'FD_GRID: %d %d %d\n',S.Nx-S.BCx,S.Ny-S.BCy,S.Nz-S.BCz); +fprintf(fileID,'FD_ORDER: %d\n',S.FDn*2); +fprintf(fileID,'BOUNDARY_CONDITION: %d\n',S.BC); +if (S.BC==2 || S.BC==3 || S.BC==4) + fprintf(fileID,'KPOINT_GRID: %d %d %d\n',S.nkpt); + fprintf(fileID,'KPOINT_SHIFT: %d %d %d\n',S.kptshift); +end + +if (S.spin_typ ~= 0) + fprintf(fileID,'SPIN_TYP: %d\n', S.spin_typ); +end + +if (S.elec_T_type == 0) + fprintf(fileID,'ELEC_TEMP_TYPE: fermi-dirac\n'); +elseif (S.elec_T_type == 1) + fprintf(fileID,'ELEC_TEMP_TYPE: gaussian\n'); +end +%fprintf(fileID,'ELEC_TEMP: %lf\n',S.elec_T); + +fprintf(fileID,'SMEARING: %.9f\n',1/S.bet); +fprintf(fileID,'CHEB_DEGREE: %d\n',S.npl); +fprintf(fileID,'NSTATES: %d\n',S.Nev); +%fprintf(fileID,'NTYPES: %d\n',S.Ntypes); +fprintf(fileID,'EXCHANGE_CORRELATION: %s\n',S.XC); +fprintf(fileID,'CALC_STRESS: %d\n',S.Calc_stress); +if(S.Calc_stress == 0) + fprintf(fileID,'CALC_PRES: %d\n',S.Calc_pres); +end +%if (S.MDFlag == 1 || S.RelaxFlag == 1) +% fprintf(fileID,'TWTIME: %f\n',S.TWtime); +%end + +if (S.CheFSI_Optmz == 1) + fprintf(fileID,'CHEFSI_OPTMZ: %d\n',S.CheFSI_Optmz); +end +if (S.chefsibound_flag == 1) + fprintf(fileID,'CHEFSI_BOUND_FLAG: %d\n',S.chefsibound_flag); +end +if (S.NetCharge ~= 0) + fprintf(fileID,'NET_CHARGE: %d\n',S.NetCharge); +end +fprintf(fileID,'MAXIT_SCF: %d\n',S.MAXIT_SCF); +if (S.MDFlag == 1) + fprintf(fileID,'MD_FLAG: %d\n',S.MDFlag); + fprintf(fileID,'MD_METHOD: %s\n',S.MDMeth); + fprintf(fileID,'MD_TIMESTEP: %.2f\n',S.MD_dt); + %fprintf(fileID,'ATOMIC_MASS:'); + %for (i = 0; i < S.Ntypes; i++) + % fprintf(fileID,' %.15f', S.Mass[i]); + %end + fprintf(fileID,'MD_NSTEP: %d\n',S.MD_Nstep); + fprintf(fileID,'ION_ELEC_EQT: %d\n',S.ion_elec_eqT); + % fprintf(fileID,'ION_VEL_DSTR: %d\n',S.ion_vel_dstr); + fprintf(fileID,'ION_TEMP: %f\n',S.ion_T); + % if(strcmp(S.MDMeth,'NVT_NH')) + % fprintf(fileID,'ION_TEMP_END: %lf\n',S.thermos_Tf); + % fprintf(fileID,'QMASS: %lf\n',S.qmass); + % end +end +if (S.RelaxFlag==1) + fprintf(fileID,'RELAX_FLAG: %d\n',S.RelaxFlag); + fprintf(fileID,'RELAX_METHOD: %s\n',S.RelaxMeth); + fprintf(fileID,'RELAX_NITER: %d\n',S.max_relax_it); + if(strcmp(S.RelaxMeth,'LBFGS')) + fprintf(fileID,'L_HISTORY: %d\n',S.L_history); + fprintf(fileID,'L_FINIT_STP: %f\n',S.L_finit_stp); + fprintf(fileID,'L_MAXMOV: %f\n',S.L_maxmov); + fprintf(fileID,'L_AUTOSCALE: %d\n',S.L_autoscale); + fprintf(fileID,'L_LINEOPT: %d\n',S.L_lineopt); + fprintf(fileID,'L_ICURV: %f\n',S.L_icurv); + elseif (strcmp(S.RelaxMeth,'NLCG')) + fprintf(fileID,'NLCG_SIGMA: %f\n',S.NLCG_sigma); + elseif (strcmp(S.RelaxMeth,'FIRE')) + fprintf(fileID,'FIRE_dt: %f\n',S.FIRE_dt); + fprintf(fileID,'FIRE_mass: %f\n',S.FIRE_mass); + fprintf(fileID,'FIRE_maxmov: %f\n',S.FIRE_maxmov); + end + fprintf(fileID,'TOL_RELAX: %.2E\n',S.TOL_RELAX); +elseif (S.RelaxFlag==2) + fprintf(fileID,'RELAX_FLAG: %d\n',S.RelaxFlag); + fprintf(fileID,'RELAX_NITER: %d\n',S.max_relax_it); + fprintf(fileID,'TOL_RELAX_CELL: %.2E\n',S.TOL_RELAX_CELL); + fprintf(fileID,'RELAX_MAXDILAT: %f\n',S.max_dilatation); +end +fprintf(fileID,'TOL_SCF: %.2E\n',S.SCF_tol); +fprintf(fileID,'TOL_POISSON: %.2E\n',S.poisson_tol); +fprintf(fileID,'TOL_LANCZOS: %.2E\n',S.TOL_LANCZOS); +fprintf(fileID,'TOL_PSEUDOCHARGE: %.2E\n',S.pseudocharge_tol); +if (S.MixingVariable == 0) + fprintf(fileID,'MIXING_VARIABLE: density\n'); +elseif (S.MixingVariable == 1) + fprintf(fileID,'MIXING_VARIABLE: potential\n'); +end +if (S.MixingPrecond == 0) + fprintf(fileID,'MIXING_PRECOND: none\n'); +elseif (S.MixingPrecond == 1) + fprintf(fileID,'MIXING_PRECOND: kerker\n'); +elseif (S.MixingPrecond == 2) + fprintf(fileID,'MIXING_PRECOND: resta\n'); +elseif (S.MixingPrecond == 3) + fprintf(fileID,'MIXING_PRECOND: truncated_kerker\n'); +end +if (S.MixingPrecond ~= 0) + fprintf(fileID,'TOL_PRECOND: %.2E\n',S.precond_tol); +end +if (S.MixingPrecond == 1) % kerker + %fprintf(fileID,'TOL_KERKER: %.2E\n',S.kerker_tol); + fprintf(fileID,'PRECOND_KERKER_KTF: %.2f\n',S.precond_kTF); +elseif (S.MixingPrecond == 2) % resta + %fprintf(fileID,'TOL_PRECOND: %.2E\n',S.precond_tol); + fprintf(fileID,'PRECOND_RESTA_Q0: %.3f\n',S.precond_resta_q0); + fprintf(fileID,'PRECOND_RESTA_RS: %.3f\n',S.precond_resta_Rs); + fprintf(fileID,'PRECOND_FITPOW: %d\n',S.precond_fitpow); +elseif (S.MixingPrecond == 3) % truncated kerker + fprintf(fileID,'PRECOND_KERKER_KTF: %.2f\n',S.precond_kTF); + fprintf(fileID,'PRECOND_KERKER_THRESH: %.2f\n',S.precond_thresh); + fprintf(fileID,'PRECOND_FITPOW: %d\n',S.precond_fitpow); +end + +fprintf(fileID,'MIXING_PARAMETER: %.2f\n',S.MixingParameter); +if S.MixingParameter ~= S.MixingParameterSimple + fprintf(fileID,'MIXING_PARAMETER_SIMPLE: %.2f\n',S.MixingParameterSimple); +end +fprintf(fileID,'MIXING_HISTORY: %d\n',S.MixingHistory); +fprintf(fileID,'PULAY_FREQUENCY: %d\n',S.PulayFrequency); +fprintf(fileID,'PULAY_RESTART_FREQ: %d\n',S.PulayRestartFreq); +fprintf(fileID,'REFERENCE_CUTOFF: %.2f\n',S.rc_ref); +fprintf(fileID,'RHO_TRIGGER: %d\n',S.rhoTrigger); +fprintf(fileID,'FIX_RAND: %d\n',S.FixRandSeed); +fprintf(fileID,'PRINT_FORCES: %d\n',S.PrintForceFlag); +fprintf(fileID,'PRINT_ATOMS: %d\n',S.PrintAtomPosFlag); +fprintf(fileID,'PRINT_EIGEN: %d\n',S.PrintEigenFlag); +fprintf(fileID,'PRINT_DENSITY: %d\n',S.PrintElecDensFlag); +if(S.MDFlag == 1) + fprintf(fileID,'PRINT_MDOUT: %d\n',S.PrintMDout); +end +if(S.MDFlag == 1 || S.RelaxFlag == 1) + fprintf(fileID,'PRINT_VELS: %d\n',S.PrintAtomVelFlag); + fprintf(fileID,'PRINT_RESTART: %d\n',S.Printrestart); + if(S.Printrestart == 1) + fprintf(fileID,'PRINT_RESTART_FQ: %d\n',S.Printrestart_fq); + end +end + +if(S.RelaxFlag == 1) + fprintf(fileID,'PRINT_RELAXOUT: %d\n',S.PrintRelaxout); +end + +fprintf(fileID,'OUTPUT_FILE: %s\n',outfname); +if (S.RestartFlag == 1) + fprintf(fileID,'RESTART_FLAG: %d\n',S.RestartFlag); +end + +% fprintf(fileID,'***************************************************************************\n'); +% fprintf(fileID,' Parallelization \n'); +% fprintf(fileID,'***************************************************************************\n'); +% fprintf(fileID,'NP_KPOINT_PARAL: %d\n',S.npkpt); +% fprintf(fileID,'NP_BAND_PARAL: %d\n',S.npband); +% fprintf(fileID,'NP_DOMAIN_PARAL: %d %d %d\n',S.npNdx,S.npNdy,S.npNdz); +% fprintf(fileID,'NP_DOMAIN_PHI_PARAL: %d %d %d\n',S.npNdx_phi,S.npNdy_phi,S.npNdz_phi); + +fprintf(fileID,'***************************************************************************\n'); +fprintf(fileID,' Initialization \n'); +fprintf(fileID,'***************************************************************************\n'); +% fprintf(fileID,'Number of processors : %d\n',nproc); + +if ( (abs(S.dx-S.dy) <=1e-12) && (abs(S.dx-S.dz) <=1e-12) ... + && (abs(S.dy-S.dz) <=1e-12) ) + fprintf(fileID,'Mesh spacing : % f (Bohr)\n',S.dx); +else + fprintf(fileID,'Mesh spacing in x-direction : % f (Bohr)\n',S.dx); + fprintf(fileID,'Mesh spacing in y-direction : % f (Bohr)\n',S.dy); + fprintf(fileID,'Mesh spacing in z direction : % f (Bohr)\n',S.dz); +end + +if (S.BC==2 || S.BC==3 || S.BC==4) + fprintf(fileID,'Number of symmetry adapted k-points: %d\n',S.tnkpt); +end + +fprintf(fileID,'Output printed to : %s\n',outfname); + +%if (S.PrintAtomPosFlag==1) +% fprintf(fileID,'Atom positions printed to : %s\n',S.AtomFilename); +%end + +%if (S.PrintForceFlag==1) +% fprintf(fileID,'Forces printed to : %s\n',S.ForceFilename); +%end + +% if (S.PrintEigenFlag==1) +% fprintf(fileID,'Final eigenvalues printed to : %s\n',S.EigenFilename); +% end + +% if (S.MDFlag == 1 && S.PrintMDout == 1) +% fprintf(fileID,'MD output printed to : %s\n',S.MDFilename); +% end + +% if (S.RelaxFlag == 1 && S.PrintRelaxout == 1) +% fprintf(fileID,'Relax output printed to : %s\n',S.RelaxFilename); +% end + +fprintf(fileID,'Total number of atom types : %d\n',S.n_typ); +fprintf(fileID,'Total number of atoms : %d\n',S.n_atm); +fprintf(fileID,'Total number of electrons : %d\n',S.Nelectron); + +for ityp = 1:S.n_typ + fprintf(fileID,'Atom type %-2d (valence electrons) : %s %d\n',ityp,S.Atm(ityp).typ, S.Atm(ityp).Z); + fprintf(fileID,'Pseudopotential : %s\n',S.Atm(ityp).psdfname); + fprintf(fileID,'lloc : %d\n',S.Atm(ityp).lloc); + if (S.MDFlag == 1) + fprintf(fileID,'Atomic mass : %.15f\n',S.Atm(ityp).Mass); + end + fprintf(fileID,'Pseudocharge radii of atom type %-2d : %.2f %.2f %.2f\n',ityp,S.Atm(ityp).rb_x,S.Atm(ityp).rb_y,S.Atm(ityp).rb_z); + fprintf(fileID,'Number of atoms of type %-2d : %d\n',ityp,S.Atm(ityp).n_atm_typ); + % if (S.PrintAtomPosFlag == 1 && S.MDFlag == 0 && S.RelaxFlag == 0) + % fprintf(fileID,'Fractional coordinates of atoms of type %-2d :\n',ityp); + % for j = 1:S.Atm(ityp).n_atm_typ + % fprintf(fileID,'%18.10f %18.10f %18.10f\n',S.Atm(ityp).coords(j,:)./[S.L1, S.L2, S.L3]); + % end + % end +end + +[~, mem_num, mem_unit] = print_mem(S.memory_usage); +fprintf(fileID, 'Estimated total memory usage : %-.2f %s\n', mem_num, mem_unit); + +fclose(fileID); + + + +%----------------------------------------- +% Write atom positions to .static file +%----------------------------------------- +if ((S.PrintAtomPosFlag == 1 || S.PrintForceFlag == 1) && S.MDFlag == 0 && S.RelaxFlag == 0) + staticfname = strcat(filename,'.static'); + if suffixNum > 0 + staticfname = sprintf('%s.static_%d',filename,suffixNum); + end + % open file + fid = fopen(staticfname,'w') ; + assert(fid~=-1,'Error: Cannot open .static file %s',staticfname); + + if(S.PrintAtomPosFlag == 1) + fprintf(fid,'***************************************************************************\n'); + fprintf(fid,' Atom positions \n'); + fprintf(fid,'***************************************************************************\n'); + + nFracCoord = sum(S.IsFrac); + + if nFracCoord == S.n_typ + fprintf(fileID,'Fractional coordinates of atoms:\n'); + for j = 1:S.n_atm + fprintf(fileID,'%18.10f %18.10f %18.10f\n',S.Atoms(j,:)./[S.L1, S.L2, S.L3]); + end + elseif nFracCoord == 0 + fprintf(fileID,'Cartesian coordinates of atoms (Bohr):\n'); + for j = 1:S.n_atm + fprintf(fileID,'%18.10f %18.10f %18.10f\n',S.Atoms(j,:)); + end + else + for ityp = 1:S.n_typ + if S.IsFrac(ityp) + fprintf(fileID,'Fractional coordinates of %s:\n',S.Atm(ityp).typ); + for j = 1:S.Atm(ityp).n_atm_typ + fprintf(fileID,'%18.10f %18.10f %18.10f\n',S.Atm(ityp).coords(j,:)./[S.L1, S.L2, S.L3]); + end + else + fprintf(fileID,'Cartesian coordinates of %s (Bohr):\n',S.Atm(ityp).typ); + for j = 1:S.Atm(ityp).n_atm_typ + fprintf(fileID,'%18.10f %18.10f %18.10f\n',S.Atm(ityp).coords(j,:)); + end + end + end + end + end + + % close file + fclose(fid); + + S.staticfname = staticfname; % save to structure; +end + + +% save to structure +S.suffixNum = suffixNum; +S.outfname = outfname; + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function h = Ecut2h(Ecut, FDn) +% Find mesh size h (Bohr) in finite-difference corresponding to a Ecut (Ha) +% in plane-wave codes. +% FDn: half of finite difference order + +% this can be tuned to make the correspondence between h and Ecut more +% accurate +epsilon = 1e-1; % tolerance threshold for FD 2nd derivative approx. + +% finite difference weights +w2 = zeros(1,FDn+1); +for k=1:FDn + w2(k+1) = (2*(-1)^(k+1))*(factorial(FDn)^2)/... + (k*k*factorial(FDn-k)*factorial(FDn+k)); + w2(1) = w2(1)-2*(1/(k*k)); +end + +kk = linspace(0,pi,1001); +y_cos = -w2(1) + (-2*w2(2:end)) * cos((1:FDn)' * kk); +freq_err = abs(y_cos - kk.^2); +kc = kk(find(freq_err < epsilon,1,'last')); + +h = kc / sqrt(2*Ecut); + +end + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function [r4, p4, constant1] = fit_mixing_preconditioner(max_q, q0, e0, Rs, a0, ktf, m, choose_method) +% inputs (Defaults mentioned whenever available) +% max_q: max value of q on domain +% q0, e0, Rs: parmeters to Resta preconditioner +% m: power of polynomial used in the fit +% a0 = 0.25; % Threshold for Vasp preconditioner (AMIN in VASP code) +% ktf = 1; % Thomas fermi length in Bohr +% choose_method = 1 for VASP-fit +% = 2 for Resta-fit +% Use following values as default: +% q0 = 1.36, e0 = 5.7, Rs = 2.76 for diamond +% q0 = 1.10, e0 = 11.94, Rs = 4.28 for silicon +% q0 = 1.08, e0 = 16, Rs = 4.71 for germanium +% values taken from https://journals.aps.org/prb/pdf/10.1103/PhysRevB.16.2717 +Initial_guess_vasp{4} = [0.750005180027774 -0.612656341946256 0.176651619589811 -0.021091066193744 0.000902462058248 -0.000006309747662 0.520408099139247 -0.445424309904542 0.149745485915738 -0.061220832540094 0.013655050447764]; +Initial_guess_vasp{3} = [ 0.749987658778237 -0.456416789370834 0.086223230682159 -0.005203450251595 0.000048194773012 0.716134813320535 -0.189056786409910 -0.071804972002278 0.039024958313563]; +Initial_guess_vasp{2} = [ 0.750032410760875 -0.311559965943014 0.030528791849734 -0.000423605614679 0.938408853848147 -0.178908923603946 0.114299964666429]; +Initial_guess_vasp{1} = [0.7499 -0.1849 0.0039 1.0273 0.3241]; +Initial_guess_resta{4} = [0.824617865719867 -1.666939600095733 8.091267716160914 -7.570624248069551 1.103843271821802 -0.003945029200409 0.294295330483791 3.949649251298832 24.616714373390433 -30.280192648230070 4.491018917223143]; +Initial_guess_resta{3} = [0.824427620366807 -1.323851625012163 -1.073719366292704 0.645483368849621 0.012403487988262 0.518438754779273 -2.408422023505795 -7.781456187967437 3.879228313224187]; +Initial_guess_resta{2} = [0.824420567940696 0.390846073880153 -0.319378926237595 -0.006040724645454 2.592804423707606 2.985494672065439 -1.906590310047641]; +Initial_guess_resta{1} = [0.8244 0.8065 0.0150 3.0937 4.5164]; +N = 1000; % Number of Data points +q = (1e-10:max_q/N: max_q)'; +if choose_method == 1 + precond_value = max(a0,(q.^2)./(q.^2 + ktf^2)); % expression for VASP preconditioner + f_rational = fit(q.^2, (precond_value-a0), strcat('rat',num2str(m),num2str(m)),'StartPoint',Initial_guess_vasp{m-1}); % Fitting of rational polynomial with origin shift +elseif choose_method == 2 + precond_value = ((q0^2.*sin(q*Rs)./(e0*q*Rs) + q.^2))./(q0^2 + q.^2); % expression for resta precnditioner + f_rational = fit(q.^2, (precond_value-(1/e0)), strcat('rat',num2str(m),num2str(m)),'StartPoint',Initial_guess_resta{m-1}); % Fitting of rational polynomial with origin shift +end +coef_rational = coeffvalues(f_rational); % coefficients of the fit + +a = [1 coef_rational(1,m+2:end)]; % coefficents in denominator (increasing powers) +b = coef_rational(1,1:m) - coef_rational(m+1)*a(1,1:end-1)/a(1,end); % coefficients in numerator (decreasing powers) +%[r,p,k1] = residue(b,a); % partial fraction function +[r,p,~] = residue(b,a); % partial fraction function + +% Only slecting the real and one of the complex numbers in r and p +r1 = r(imag(r)==0); +r2 = 2*r(imag(r)~=0); +r2 = sort(r2); +p1 = p(imag(p)==0); +p2 = p(imag(p)~=0); +p2 = sort(p2); + +if isempty(r2) == 0 + p3 = zeros(floor(length(r2)/2),1); + r3 = p3; + for i = 1:length(r2)/2 + p3(i,1) = p2(2*i-1); + r3(i,1) = r2(2*i-1); + end + p4 = [p1;p3]; + r4 = [r1;r3]; +else + p4 = p1; + r4 = r1; +end +p4 = -p4; % here we make it consistent with kerker preconditioner + +if choose_method ==1 + constant1 = a0+coef_rational(m+1)/a(1,end); % it is the constant which is added to the expansion +elseif choose_method == 2 + constant1 = 1/e0+coef_rational(m+1)/a(1,end); % it is the constant which is added to the expansion +end +%%% run this section only for printing the error +% if choose_method == 1 +% error_fit = max(abs(precond_value - f_rational(q.^2) - 1/e0)); +% elseif choose_method == 2 +% error_fit = max(abs(precond_value - f_rational(q.^2) - a0)); +% end +% display(error_fit) +%%% checking if the fit is correct +% part_f = zeros(length(q),1)+constant1; +% for i = 1:length(q) +% for j = 1: length(r4) +% if imag(r4(j)) ==0 +% part_f(i) = part_f(i)+r4(j)*((q(i))^2/((q(i))^2+p4(j))); +% else +% part_f(i) = part_f(i)+real(r4(j)*((q(i))^2/((q(i))^2+p4(j)))); +% end +% end +% end +% plot(q, precond_value,'-*',q,part_f,'-*') +% xlim([0 10]) +end + +function [W] = IntgWts(Nx,Ny,Nz,BCx,BCy,BCz,xin,S) + if S.cell_typ == 1 || S.cell_typ == 2 + W_x = ones(Nx,1)*S.dx; + W_x(1) = W_x(1) * (1-BCx*0.5); + W_x(Nx) = W_x(Nx) * (1-BCx*0.5); + + W_y = ones(Ny,1)*S.dy; + W_y(1) = W_y(1) * (1-BCy*0.5); + W_y(Ny) = W_y(Ny) * (1-BCy*0.5); + + W_z = ones(Nz,1)*S.dz; + W_z(1) = W_z(1) * (1-BCz*0.5); + W_z(Nz) = W_z(Nz) * (1-BCz*0.5); + + W = kron(W_z,kron(W_y,W_x)) * S.Jacb; + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + W = IntgWts_cychel(Nx,Ny,Nz,BCx,BCy,BCz,xin,S); + end +end + + +function [S] = Generate_kpts(S) + nkpt = S.nkpt; + if (S.BCx == 1 && nkpt(1) > 1) + error(' nkpt cannot be greater than 1 in Dirichlet boundary direction (x)'); + end + if (S.BCy == 1 && nkpt(2) > 1) + error(' nkpt cannot be greater than 1 in Dirichlet boundary direction (y)'); + end + if (S.BCz == 1 && nkpt(3) > 1) + error(' nkpt cannot be greater than 1 in Dirichlet boundary direction (z)'); + end + + % Monkhorst-pack grid for Brillouin zone sampling + MPG_typ1 = @(nkpt) (2*(1:nkpt) - nkpt - 1)/2; % MP grid points for infinite group order + MPG_typ2 = @(nkpt) (0:nkpt-1); % MP grid points for finite group order + + if S.cell_typ < 3 + kptgrid_x = (1/nkpt(1)) * MPG_typ1(nkpt(1)); + kptgrid_y = (1/nkpt(2)) * MPG_typ1(nkpt(2)); + kptgrid_z = (1/nkpt(3)) * MPG_typ1(nkpt(3)); + sumx = 0; + sumy = 0; + sumz = 0; + % shift kpoint grid + kptgrid_x = kptgrid_x + S.kptshift(1) * (1/nkpt(1)); + kptgrid_y = kptgrid_y + S.kptshift(2) * (1/nkpt(2)); + kptgrid_z = kptgrid_z + S.kptshift(3) * (1/nkpt(3)); + + % map k-points back to BZ + temp_epsilon = eps; % include the right boundary k-points instead of left + kptgrid_x = mod(kptgrid_x + 0.5 - temp_epsilon, 1) - 0.5 + temp_epsilon; + kptgrid_y = mod(kptgrid_y + 0.5 - temp_epsilon, 1) - 0.5 + temp_epsilon; + kptgrid_z = mod(kptgrid_z + 0.5 - temp_epsilon, 1) - 0.5 + temp_epsilon; + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + kptgrid_x = (1/nkpt(1)) * MPG_typ1(nkpt(1)); + kptgrid_y = (1/nkpt(2)) * MPG_typ2(nkpt(2)); + kptgrid_z = (1/nkpt(3)) * MPG_typ1(nkpt(3)); + sumx = 0; + sumy = nkpt(2); + sumz = 0; + end + + % Scale kpoints + kptgrid_x = (2*pi/S.L1) * kptgrid_x; + kptgrid_y = (2*pi/S.L2) * kptgrid_y; + kptgrid_z = (2*pi/S.L3) * kptgrid_z; + + [kptgrid_X, kptgrid_Y, kptgrid_Z] = ndgrid(kptgrid_x,kptgrid_y,kptgrid_z); + kptgrid = [reshape(kptgrid_X,[],1),reshape(kptgrid_Y,[],1),reshape(kptgrid_Z,[],1)]; + disp(' kpoint grid before symmetry:'); + disp(kptgrid); + + tnkpt = prod(nkpt); + wkpt = ones(tnkpt,1)/tnkpt;% weights for k-points + TOL = 1e-8; + % Time-Reversal Symmetry to reduce k-points + if S.TimeRevSym == 1 + Ikpt = zeros(tnkpt,1); + Ikpt_rev = zeros(tnkpt,1); + for ii = 1:tnkpt + for jj = ii+1:tnkpt + if (abs(kptgrid(ii,1) + kptgrid(jj,1) - sumx) < TOL) && (abs(kptgrid(ii,2) + kptgrid(jj,2) - sumy) < TOL) && (abs(kptgrid(ii,3) + kptgrid(jj,3) - sumz) < TOL) + Ikpt(ii) = 1; + Ikpt_rev(jj) = 1; + end + end + end + Ikpt = Ikpt>0.5; + Ikpt_rev = Ikpt_rev>0.5; + wkpt(Ikpt_rev) = 2*wkpt(Ikpt_rev); + kptgrid = kptgrid(~Ikpt,:); + wkpt = wkpt(~Ikpt); + tnkpt = size(wkpt,1); + end + + disp(' kpoint grid after symmetry:'); + disp(kptgrid); + % Store into the structure + S.kptgrid = kptgrid; + S.tnkpt = tnkpt; + S.wkpt = wkpt; +end diff --git a/src/lapIndicesValues_1d.m b/src/lapIndicesValues_1d.m new file mode 100644 index 00000000..66befde2 --- /dev/null +++ b/src/lapIndicesValues_1d.m @@ -0,0 +1,264 @@ +function S = lapIndicesValues_1d(S) +% @ brief Calculates laplacian and gradient (in 1D) indices' values without Bloch factor +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%============================================================================ +if S.cell_typ < 3 + Nx = S.Nx; Ny = S.Ny; Nz = S.Nz; + n0 = S.FDn; + w1 = S.w1; + w2 = S.w2; + dx = S.dx; + dy = S.dy; + dz = S.dz; + + % D_xx laplacian in 1D + %----------------------- + + % Initial number of non-zeros: including ghost nodes + nnzCount = (2 * n0 + 1) * Nx; + + % Row and column indices and the corresponding non-zero values + % used to generate sparse matrix DL11 s.t. DL11(I(k),II(k)) = V(k) + I = zeros(nnzCount,1); + V = zeros(nnzCount,1); + II = zeros(nnzCount,1); + rowCount = 1; + count = 1; + coef_dxx = 1/dx^2; + + % Find non-zero entries that use forward difference + for ii = 1:Nx + % diagonal element + I(count) = rowCount; II(count) = ii; + V(count) = w2(1)*coef_dxx ; + count = count + 1; + % off-diagonal elements + for q = 1:n0 + % ii + q + I(count) = rowCount; II(count) = ii+q; + V(count) = w2(q+1)*coef_dxx; + count = count + 1; + % ii - q + I(count) = rowCount; II(count) = ii-q; + V(count) = w2(q+1)*coef_dxx; + count = count + 1; + + end + rowCount = rowCount + 1; + end + + if S.BCx == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (II >= 1) & (II <= Nx); + S.I_11 = I(isIn); S.II_11 = II(isIn); S.V_11 = V(isIn); + elseif S.BCx == 0 + S.isOutl_11 = (II<1); S.isOutr_11 = (II>Nx); % Warning: Assumed influence of only neighboring cells + S.I_11 = I; S.II_11 = mod(II+(Nx-1),Nx)+1; S.V_11 = V; + end + + % D_yy laplacian in 1D + %----------------------- + + % Initial number of non-zeros: including ghost nodes + nnzCount = (2 * n0 + 1) * Ny; + + % Row and column indices and the corresponding non-zero values + % used to generate sparse matrix DL22 s.t. DL22(I(k),II(k)) = V(k) + I = zeros(nnzCount,1); + V = zeros(nnzCount,1); + II = zeros(nnzCount,1); + rowCount = 1; + count = 1; + coef_dyy = 1/dy^2; + + % Find non-zero entries that use forward difference + for ii = 1:Ny + % diagonal element + I(count) = rowCount; II(count) = ii; + V(count) = w2(1)*coef_dyy; + count = count + 1; + % off-diagonal elements + for q = 1:n0 + % ii + q + I(count) = rowCount; II(count) = ii+q; + V(count) = w2(q+1)*coef_dyy; + count = count + 1; + % ii - q + I(count) = rowCount; II(count) = ii-q; + V(count) = w2(q+1)*coef_dyy; + count = count + 1; + + end + rowCount = rowCount + 1; + end + + if S.BCy == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (II >= 1) & (II <= Ny); + S.I_22 = I(isIn); S.II_22 = II(isIn); S.V_22 = V(isIn); + elseif S.BCy == 0 + S.isOutl_22 = (II<1); S.isOutr_22 = (II>Ny); % Warning: Assumed influence of only neighboring cells + S.I_22 = I; S.II_22 = mod(II+(Ny-1),Ny)+1; S.V_22 = V; + end + + % D_zz laplacian in 1D + %----------------------- + + % Initial number of non-zeros: including ghost nodes + nnzCount = (2 * n0 + 1) * Nz; + + % Row and column indices and the corresponding non-zero values + % used to generate sparse matrix DL33 s.t. DL33(I(k),II(k)) = V(k) + I = zeros(nnzCount,1); + V = zeros(nnzCount,1); + II = zeros(nnzCount,1); + rowCount = 1; + count = 1; + coef_dzz = 1/dz^2; + + % Find non-zero entries that use forward difference + for ii = 1:Nz + % diagonal element + I(count) = rowCount; II(count) = ii; + V(count) = w2(1)*coef_dzz ; + count = count + 1; + % off-diagonal elements + for q = 1:n0 + % ii + q + I(count) = rowCount; II(count) = ii+q; + V(count) = w2(q+1)*coef_dzz; + count = count + 1; + % ii - q + I(count) = rowCount; II(count) = ii-q; + V(count) = w2(q+1)*coef_dzz; + count = count + 1; + + end + rowCount = rowCount + 1; + end + + if S.BCz == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (II >= 1) & (II <= Nz); + S.I_33 = I(isIn); S.II_33 = II(isIn); S.V_33 = V(isIn); + elseif S.BCz == 0 + S.isOutl_33 = (II<1); S.isOutr_33 = (II>Nz); % Warning: Assumed influence of only neighboring cells + S.I_33 = I; S.II_33 = mod(II+(Nz-1),Nz)+1; S.V_33 = V; + end + + if S.cell_typ == 2 + % Create 1D gradient in all directions + %--------------------------------------- + + % x-direction + %------------- + nnz_x = 2*n0*Nx; + G = zeros(nnz_x,1); + R = zeros(nnz_x,1); + A = zeros(nnz_x,1); + rowCount = 1; + count = 1; + coef_dx = 1/dx; + + for ii = 1:Nx + for q = 1:n0 + % ii + q + G(count) = rowCount; R(count) = ii+q; + A(count) = w1(q+1)*coef_dx; + count = count + 1; + % ii - q + G(count) = rowCount; R(count) = ii-q; + A(count) = -w1(q+1)*coef_dx; + count = count + 1; + end + rowCount = rowCount + 1; + end + + if S.BCx == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (R >= 1) & (R <= Nx); + S.I_1 = G(isIn); S.II_1 = R(isIn); S.V_1 = A(isIn); + elseif S.BCx == 0 + S.isOutl_1 = (R<1); S.isOutr_1 = (R>Nx); % Warning: Assumed influence of only neighboring cells + S.I_1 = G; S.II_1 = mod(R+(Nx-1),Nx)+1; S.V_1 = A; + end + + % y-direction + %------------- + + nnz_y = 2*n0*Ny; + G = zeros(nnz_y,1); + R = zeros(nnz_y,1); + A = zeros(nnz_y,1); + count =1; + rowCount =1; + coef_dy = 1/dy; + + for jj = 1:Ny + for q = 1:n0 + % jj + q + G(count) = rowCount; R(count) = jj+q; + A(count) = w1(q+1)*coef_dy; + count = count + 1; + % jj - q + G(count) = rowCount; R(count) = jj-q; + A(count) = -w1(q+1)*coef_dy; + count = count + 1; + end + rowCount = rowCount + 1; + end + + if S.BCy == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (R >= 1) & (R <= Ny); + S.I_2 = G(isIn); S.II_2 = R(isIn); S.V_2 = A(isIn); + elseif S.BCy == 0 + S.isOutl_2 = (R<1); S.isOutr_2 = (R>Ny); + S.I_2 = G; S.II_2 = mod(R+(Ny-1),Ny)+1; S.V_2 = A; + end + + + % z-direction + %------------- + + nnz_z = 2*n0*Nz; + G = zeros(nnz_z,1); + R = zeros(nnz_z,1); + A = zeros(nnz_z,1); + count =1; + rowCount =1; + coef_dz = 1/dz; + + for kk = 1:Nz + for q = 1:n0 + % kk + q + G(count) = rowCount; R(count) = kk+q; + A(count) = w1(q+1)*coef_dz; + count = count + 1; + % kk - q + G(count) = rowCount; R(count) = kk-q; + A(count) = -w1(q+1)*coef_dz; + count = count + 1; + end + rowCount = rowCount + 1; + end + + if S.BCz == 1 + % Removing outside domain entries (for periodic code this is unnecessary) + isIn = (R >= 1) & (R <= Nz); + S.I_3 = G(isIn); S.II_3 = R(isIn); S.V_3 = A(isIn); + elseif S.BCz == 0 + S.isOutl_3 = (R<1); S.isOutr_3 = (R>Nz); + S.I_3 = G; S.II_3 = mod(R+(Nz-1),Nz)+1; S.V_3 = A; + end + end + +elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + S = lapIndicesValues_1d_cychel(S); + +end \ No newline at end of file diff --git a/src/lapVec.m b/src/lapVec.m new file mode 100644 index 00000000..94eb8a65 --- /dev/null +++ b/src/lapVec.m @@ -0,0 +1,64 @@ +function DLX = lapVec(DL11,DL22,DL33,DG1,DG2,DG3,X,S) +% @ brief Calculates laplacian vector product using +% Kronecker product method +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @param DLii Discrete laplacian component in 1D along ith direction +% @param DGi Discrete gradient component in 1D along ith direction +% @param X N x Ns matrix of eigenfunctions of Hamiltonian +% @param DLX Discrete laplacian times X +% +% @ references +% "On real-space Density Functional Theory for +% non-orthogonal crystal systems: Kronecker product +% formulation of the kinetic energy operator (Sharma et. al. 2018)" +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%===================================================================================== +Nx = S.Nx;Ny = S.Ny;Nz = S.Nz; +if S.cell_typ == 1 % orthogonal systems + X1 = reshape(X,Nx,Ny,[]); + l_zs = size(X1,3); + Hlx1 = zeros(Nx,Ny,l_zs); + for i=1:l_zs + Hlx1(:,:,i) = DL11*X1(:,:,i) + X1(:,:,i)*DL22.'; + end + Hlx1 = reshape(Hlx1,Nx*Ny,Nz,[]) ; + X2 = reshape(X,Nx*Ny,Nz,[]); + l_s = size(X2,3); + Hlx2 = zeros(Nx*Ny,Nz,l_s); + for i=1:l_s + Hlx2(:,:,i) = X2(:,:,i)*DL33.'; + end + DLX = reshape((Hlx1 + Hlx2),[],l_s); +elseif S.cell_typ == 2 + T11 = S.lapc_T(1,1);T22 = S.lapc_T(2,2);T33 = S.lapc_T(3,3);T12 = S.lapc_T(1,2); + T23 = S.lapc_T(2,3);T13 = S.lapc_T(1,3); + + X1 = reshape(X,Nx,Ny,[]); + l_zs = size(X1,3); + Hlx1 = zeros(Nx,Ny,l_zs); + Hlx2 = zeros(Nx,Ny,l_zs); + for i=1:l_zs + Hlx1(:,:,i) = T11*DL11*X1(:,:,i) + T22*X1(:,:,i)*DL22.' + T12*DG1*X1(:,:,i)*DG2.' ; + Hlx2(:,:,i) = T13*DG1*X1(:,:,i) + T23*X1(:,:,i)*DG2.' ; + end + Hlx1 = reshape(Hlx1,Nx*Ny,Nz,[]); + Hlx2 = reshape(Hlx2,Nx*Ny,Nz,[]); + + X2 = reshape(X,Nx*Ny,Nz,[]); + l_s = size(X2,3); + for i=1:l_s + Hlx2(:,:,i) = T33*X2(:,:,i)*DL33.' + Hlx2(:,:,i)*DG3.'; + end + + DLX = reshape((Hlx1 + Hlx2),[],l_s); +elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + DLX = lapVec_cychel(DL11,DL22,DL33,DG1,DG2,DG3,X,S); +end + + + diff --git a/src/md.m b/src/md.m new file mode 100644 index 00000000..054a7d69 --- /dev/null +++ b/src/md.m @@ -0,0 +1,242 @@ +function S = md(S) +% @ brief Function to perform molecular dynamics +% @ authors +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + % Read the .restart file if MD is restarted + if S.RestartFlag == 1 + S = RestartMD(S); + end + + % set up MD output filenames + S.mdfname = strcat(S.filename,'.aimd'); + if S.suffixNum > 0 + S.mdfname = sprintf('%s.aimd_%d',S.filename,S.suffixNum); + end + + % Different MD methods + if strcmp(S.MDMeth,'NVE') + S = MD_NVE(S); + else + error('Currently only NVE is implemented in this code!'); + end +end + + + + +function S = MD_NVE(S) +% @ brief Molecular dynamics of a canonical ensemble is performed +% using velocity verlet algorithm +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + % MD parameters + MD_dt = S.MD_dt; % in femto-seconds + MD_dt = MD_dt * S.fs2atu; % in atu + kB = S.kB; + + % Atomic mass + S.atomM = zeros(S.n_atm,1); + count_typ = 1; + count_typ_atms = 1; + for JJ_a = 1:S.n_atm % loop over all the atoms + S.atomM(JJ_a) = S.Atm(count_typ).Mass; + if count_typ_atms == S.Atm(count_typ).n_atm_typ + count_typ_atms = 1; + count_typ = count_typ + 1; + else + count_typ_atms = count_typ_atms + 1; + end + end + + S.atomM = S.atomM * S.amu2au; % in au + + % Degree of freedom in the system + dof = 3*S.n_atm - 3; + + % MD initialization + if ~S.RestartFlag + %x = transpose(S.lat_uvec) * S.Atoms'; + %x = reshape(x,[],1); + x = coordinateTransformation(S, S.Atoms, 'noncart2cart_dis'); + x = reshape(x',[],1); + % 1 - S.MD_velocity initialization (Maxwell-Boltzmann distr.) + S.MD_vel = zeros(S.n_atm,3); + rng('default'); + S.MD_vel(:,1) = sqrt(kB * S.ion_T./S.atomM) .* cos(2 * pi * rand(S.n_atm,1)) .* sqrt(-2.0 * log(rand(S.n_atm,1))); + S.MD_vel(:,2) = sqrt(kB * S.ion_T./S.atomM) .* cos(2 * pi * rand(S.n_atm,1)) .* sqrt(-2.0 * log(rand(S.n_atm,1))); + S.MD_vel(:,3) = sqrt(kB * S.ion_T./S.atomM) .* cos(2 * pi * rand(S.n_atm,1)) .* sqrt(-2.0 * log(rand(S.n_atm,1))); + mvsum = sum(S.atomM' * S.MD_vel,1); + + % Remove translation + S.MD_vel = S.MD_vel - repmat(mvsum/sum(S.atomM),S.n_atm,1); + KE = 0.5 * sum(S.atomM' * (S.MD_vel .* S.MD_vel)); + + % Rescale and reshape S.MD_velocities + S.MD_vel = S.MD_vel * sqrt(dof * kB * S.ion_T/(2*KE)); + else + x = reshape(S.Atoms',[],1); + end + + % 2 - acceleration initialization + [x,f,S] = electronicGroundStateAtomicForce(x,S); f = -f; + S.ForceCount = S.ForceCount + 1; + + f = transpose(reshape(f,3,[])); + acc = f./repmat(S.atomM,1,3); + acc = reshape(acc',[],1); + + % Initial MD quantities + KE = 0.5 * sum(S.atomM' * (S.MD_vel .* S.MD_vel)); + S.MD_vel = reshape(S.MD_vel',[],1); + + TE = (S.Etotal + KE)./S.n_atm; + + fprintf('Totalenergy/atom and temperature in MD step %d are: %.15f %.15f\n\n',1,TE, S.ion_T); + + % Print the output in .aimd file + if (S.PrintMDout == 1 && ~S.RestartFlag) + PrintMD(S,transpose(reshape(x,3,[])),transpose(reshape(S.MD_vel,3,[])),TE); + end + S.Relax_iter = S.Relax_iter + 1; + + + for i = 1:S.MD_Nstep+S.RestartFlag-1 + % Leapfrog step - I + S.MD_vel = S.MD_vel + 0.5 * MD_dt * acc; + x = x + MD_dt * S.MD_vel; + + % Calculate force + [x,f,S] = electronicGroundStateAtomicForce(x,S); f = -f; + S.ForceCount = S.ForceCount + 1; + + % Leapfrog step - II + f = transpose(reshape(f,3,[])); + acc = f./repmat(S.atomM,1,3); + acc = reshape(acc',[],1); + S.MD_vel = S.MD_vel + 0.5 * MD_dt * acc; + S.MD_vel = transpose(reshape(S.MD_vel,3,[])); + KE = 0.5 * sum(S.atomM' * (S.MD_vel .* S.MD_vel)); + S.MD_vel = reshape(S.MD_vel',[],1); + TE = (S.Etotal + KE)/S.n_atm; + S.ion_T = 2 * KE /(kB * dof); + if(S.ion_elec_eqT == 1) + S.Temp = S.ion_T; + S.bet = 1 / (S.kB * S.Temp); + end + fprintf('Totalenergy/atom and temperature in MD step %d are: %.15f %.15f\n\n',i+1,TE, S.ion_T); + + % print MD output in .aimd file + if S.PrintMDout == 1 + PrintMD(S,transpose(reshape(x,3,[])),transpose(reshape(S.MD_vel,3,[])),TE); + end + % print relevant quantities for MD restart in .restart file + if (S.Printrestart == 1 && rem(S.Relax_iter, S.Printrestart_fq) == 0) + PrintRestartMD(S,transpose(reshape(x,3,[])),transpose(reshape(S.MD_vel,3,[]))); + end + + S.Relax_iter = S.Relax_iter + 1; + end + + if (S.Printrestart == 1) + S.Relax_iter = S.Relax_iter - 1; + PrintRestartMD(S,transpose(reshape(x,3,[])),transpose(reshape(S.MD_vel,3,[]))); + end +end + + + + +function [] = PrintMD(S,atom_pos,atom_vel,TE) +% @ brief Function to write MD output in .aimd file +%======================================================== + if S.Relax_iter == 1 + fileID = fopen(S.mdfname,'w'); + else + fileID = fopen(S.mdfname,'a'); + end + fprintf(fileID,':MDSTEP: %d\n',S.Relax_iter); + if (S.PrintAtomPosFlag == 1) + fprintf(fileID,':R:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', atom_pos'); + end + if (S.PrintAtomVelFlag == 1) + fprintf(fileID,':V:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', atom_vel'); + end + if (S.PrintForceFlag == 1) + fprintf(fileID,':F:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', S.force'); + end + fprintf(fileID,':TEL: %18.10E\n',S.Temp); + fprintf(fileID,':TIO: %18.10E\n',S.ion_T); + fprintf(fileID,':TE: %18.10E\n',TE); + fclose(fileID); +end + + + + +function [] = PrintRestartMD(S,atom_pos,atom_vel) +% @ brief Function to write relevant quantities for MD restart in .restart file +%=================================================================================== + fileID = fopen(S.restartfname,'w'); + fprintf(fileID,':MDSTEP: %d\n',S.Relax_iter); + fprintf(fileID,':R:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', atom_pos'); + fprintf(fileID,':V:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', atom_vel'); + fprintf(fileID,':TEL: %18.10E\n',S.Temp); + fprintf(fileID,':TIO: %18.10E\n',S.ion_T); + fclose(fileID); +end + + + +function S = RestartMD(S) +% @ brief Function to read .restart file of MD +% ==================================================== + fprintf(' Reading .restart file ...\n'); + fid = fopen(S.restartfname,'r'); + if (fid == -1) + error('\n Cannot open file "%s"\n',S.restartfname); + end + + while(~feof(fid)) + C_inpt = textscan(fid,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + str = char(C_inpt{:}); + if (strcmp(str,':MDSTEP:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Relax_iter = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':R:')) + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:S.n_atm + C_param = textscan(fid,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.Atoms(i,:) = cell2mat(C_param); + end + elseif (strcmp(str,':V:')) + S.MD_vel = zeros(S.n_atm,3); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:S.n_atm + C_param = textscan(fid,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.MD_vel(i,:) = cell2mat(C_param); + end + elseif (strcmp(str,':TEL:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Temp = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':TIO:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.ion_T = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + end + end + S.bet = 1 / (S.kB * S.Temp); + fclose(fid); +end diff --git a/src/mixing.m b/src/mixing.m new file mode 100644 index 00000000..eb9db4f0 --- /dev/null +++ b/src/mixing.m @@ -0,0 +1,183 @@ +function [S,x_kp1] = mixing(S, g_k, x_k, iter) +% @brief MIXING performs mixing of the previous SCF iterates to +% accelerate SCF convergence. +% +% @param g_k Current output mixing iterate. +% @param x_in Current input mixing iterate. +% @param iter Iteration number. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech + +[S,x_kp1] = Periodic_Pulay(S, g_k, x_k, iter); + +end + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function [S,x_kp1] = Periodic_Pulay(S, g_k, x_k, iter) +% periodic pulay mixing +% Ref: A Banerjee et al, Chemical Physics Letters 647 (2016) 31-35. +% http://dx.doi.org/10.1016/j.cplett.2016.01.033 +mix_hist = S.MixingHistory; +mix_p_pulay = S.PulayFrequency; +mix_param = S.MixingParameter; % beta +omega = S.MixingParameterSimple; % mixing parameter for simple mixing step + +f_k = g_k - x_k; +if iter > 1 + f_km1 = S.mixing_hist_fkm1; + x_km1 = S.mixing_hist_xkm1; +end + +% store residual & iteration history +if iter > 1 + i_hist = mod(iter-2,mix_hist)+1; + if (S.PulayRestartFreq > 0 && mod(iter, S.PulayRestartFreq) == 0) + S.X = zeros(size(S.X)); S.F = zeros(size(S.F)); + S.X(:,1) = x_k - x_km1; + S.F(:,1) = f_k - f_km1; + else + S.X(:,i_hist) = x_k - x_km1; + S.F(:,i_hist) = f_k - f_km1; + end +end + +% apply Anderson extrapolation every p iters +if rem(iter,mix_p_pulay) == 0 && iter > 1 + % find weighted averages x_wavg, f_wavg + [x_wavg, f_wavg] = andersonWtdAvg(x_k, f_k, S.X, S.F); +else + % simple mixing + x_wavg = x_k; f_wavg = f_k; +end + +% apply preconditioner to the weighted residual +if S.MixingPrecond > 0 + if S.nspin == 1 + % precondition total density + if S.MixingPrecond == 1 % kerker precond + S.Pf_guess = zeros(size(f_wavg)); % similar to using previous guess + f_wavg = Kerker_Precond(S, f_wavg, S.precond_tol, 1000, S.Pf_guess); + % S.Pf_guess = f_wavg; % update guess vector + elseif S.MixingPrecond == 2 % resta precond + S.Pf_guess = 1e-6*rand(length(f_wavg),length(S.precondcoeff_a)); + %S.precondcoeff_lambda_TF + f_wavg = Resta_Precond(S, f_wavg, S.precond_tol, 1000, S.Pf_guess); + %S.Pf_guess = repmat(f_wavg,1,length(S.precondcoeff_a)); % update guess vector + elseif S.MixingPrecond == 3 % truncated kerker precond + S.Pf_guess = 1e-6*rand(length(f_wavg),length(S.precondcoeff_a)); + %S.precondcoeff_lambda_TF + f_wavg = TruncatedKerker_Precond(S, f_wavg, S.precond_tol, 1000, S.Pf_guess); + %S.Pf_guess = repmat(f_wavg,1,length(S.precondcoeff_a)); % update guess vector + end + else + f_Rho = f_wavg(1:S.N) + f_wavg(S.N+1:end); + f_M = f_wavg(1:S.N) - f_wavg(S.N+1:end); + % precondition total density + if S.MixingPrecond == 1 % kerker precond + Pf_Rho = Kerker_Precond(S, f_Rho, S.precond_tol, 1000, S.Pf_guess); + S.Pf_guess = Pf_Rho; % update guess vector + elseif S.MixingPrecond == 2 % resta precond + S.Pf_guess = 1e-6*rand(length(f_Rho),length(S.precondcoeff_a)); + Pf_Rho = Resta_Precond(S, f_Rho, S.precond_tol, 1000, S.Pf_guess); + %S.Pf_guess = repmat(Pf_Rho,1,length(S.precondcoeff_a)); % update guess vector + elseif S.MixingPrecond == 3 % truncated kerker precond + S.Pf_guess = 1e-6*rand(length(f_Rho),length(S.precondcoeff_a)); + Pf_Rho = TruncatedKerker_Precond(S, f_Rho, S.precond_tol, 1000, S.Pf_guess); + %S.Pf_guess = repmat(Pf_Rho,1,length(S.precondcoeff_a)); % update guess vector + end + f_wavg = vertcat(Pf_Rho + f_M, Pf_Rho - f_M)/2; + end +end + +% update new input iterate +if (rem(iter,mix_p_pulay) == 0) + x_kp1 = x_wavg + mix_param * f_wavg; +else + x_kp1 = x_wavg + omega * f_wavg; +end + +if S.MixingVariable == 0 + % due to inaccurate kerker solver, the density might have + % slightly inaccuate integral + if S.MixingPrecond ~= 0 + % scale the density + x_kp1 = x_kp1 * (-S.NegCharge/sum(S.W'*reshape(x_kp1,S.N,S.nspin),2)); + end +end + +% update the history vectors +S.mixing_hist_fkm1 = f_k; +S.mixing_hist_xkm1 = x_k; + +end + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function Pf = Kerker_Precond(S, f, tol, maxit, Pf_guess) +% KERKER_PRECOND applies kerker preconditioner. +% KERKER_PRECOND effectively applies (Lap - k_TF^2)^-1 * Lap to f +% by solving the linear system (Lap - k_TF^2) s = Lap*f. + +% lambda_sqr = lambda_TF * lambda_TF; +% +% % these are fixed, so it should be possible to store them +% B = S.Lap_std - spdiags(lambda_sqr * ones(S.N,1),0,S.N,S.N); +% +% Df = S.Lap_std * f; +% +% Pf = aar(B,Df,Pf_guess,tol,maxit,[],[],[],[],[]); + +Pf = RSfit_Precond(S,f,S.precondcoeff_a,S.precondcoeff_lambda_TF,... + S.precondcoeff_k,tol,maxit,Pf_guess); + +end + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function Pf = Resta_Precond(S, f, tol, maxit, Pf_guess) +% RESTA_PRECOND applies real-space resta preconditioner. + +Pf = RSfit_Precond(S,f,S.precondcoeff_a,S.precondcoeff_lambda_TF,... + S.precondcoeff_k,tol,maxit,Pf_guess); + +end + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function Pf = TruncatedKerker_Precond(S, f, tol, maxit, Pf_guess) +% TRUNCATEDKERKER_PRECOND applies real-space truncated-Kerker preconditioner. + +Pf = RSfit_Precond(S,f,S.precondcoeff_a,S.precondcoeff_lambda_TF,... + S.precondcoeff_k,tol,maxit,Pf_guess); + +end + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +function Pf = RSfit_Precond(S, f, a, lambda_sqr, k, tol, maxit, Pf_guess) +% RSFIT_PRECOND applies real-space preconditioner with any rational fit +% coefficients. +% RSFIT_PRECOND effectively applies sum_i (a_i*(Lap - k_TF2_i)^-1 * Lap + k*I) +% to f by solving the linear systems a_i*(Lap - k_TF2_i) s = Lap*f and +% summing the sols. To apply any preconditioner, simply perform a +% rational curve fit to the preconditioner in fourier space and provide +% the fit coeffs a(i), lambda_TF(i) and a constant k. + +m = length(a); % number of terms + +Df = S.Lap_std * f; + +Pf = k * f; + +isguess = size(Pf_guess,2) >= m; +for i = 1:m + B = S.Lap_std - spdiags(lambda_sqr(i) * ones(S.N,1),0,S.N,S.N); + guess = []; if isguess, guess = Pf_guess(:,i); end + Pf = Pf + a(i) * aar(B,Df,guess,tol,maxit,0.6,0.6,7,6,S.LapPreconL,S.LapPreconU); + %[f1,~,~,~] = gmres(B,Df,50,tol,maxit,S.LapPreconL,S.LapPreconU,guess); + %Pf = Pf + a(i) * f1; +end + +Pf = real(Pf); +end + diff --git a/src/msparc.m b/src/msparc.m new file mode 100644 index 00000000..03f8b30d --- /dev/null +++ b/src/msparc.m @@ -0,0 +1,116 @@ +function S = msparc(fname,varargin) +% @brief M-SPARC implements DFT calculation +% +% @param fname The input filename. +% @param parallel_switch (optional) 1: turn on parallelization +% 0: turn off parallelization +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +format long; +fprintf('\n'); + +% Start timer +total_time = tic; + +% check input arguments +if isempty(fname) + error('Please provide input file name (excluding extension)!'); +end + +parallel_switch = 0; % default is off +if nargin == 2 + parallel_switch = varargin{1}; +elseif nargin > 2 + error('Too many input arguments.'); +end + +% Read initial data and create a structure S to store the data +S = initialization(fname); + +S.parallel = parallel_switch; %0 - N0 && 1 - Yes +if S.parallel == 1 + % Set up the parallel environment + warning('off','MATLAB:maxNumCompThreads:Deprecated'); + max_threads = 12; % Experiment with this + max_threads_default = maxNumCompThreads; + if(max_threads > max_threads_default) + max_threads = max_threads_default; + end + LASTN_all_comp = maxNumCompThreads(max_threads); + fprintf('\n \n Starting the Matlab pool ... \n'); + tic_pool = tic; + num_worker_heuristic = S.tnkpt; + + % Get the default size as a safeguard + myCluster = parcluster(); + if(myCluster.NumWorkers < num_worker_heuristic) + num_worker_heuristic = myCluster.NumWorkers; + end + + % Clean up older pools + delete(gcp('nocreate')); + + % Launch new pool + poolobj = parpool(num_worker_heuristic) ; + S.num_worker_heuristic = num_worker_heuristic; + fprintf('\n \n Pool set up in %f s. \n', toc(tic_pool)); +end + +% Perform relaxation/MD/Single point calculation +if S.RelaxFlag + S = relax(S); +elseif S.MDFlag + S = md(S); +else + [~,~,S] = electronicGroundStateAtomicForce(S.Atoms,S); +end + +% Print results (Final atom positions) +fprintf(' Final atomic positions (Cartesian) are as follows:\n'); +for k = 1:S.n_atm + fprintf(' %9.6f \t %9.6f \t %9.6f \n', S.Atoms(k,1),S.Atoms(k,2),S.Atoms(k,3)); +end + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +if S.parallel == 1 + fprintf('\n \n Closing the Matlab pool ... \n'); + tic_pool = tic; + delete(poolobj); + fprintf('\n \n Pool closed in %f s. \n', toc(tic_pool)); +end + +% write to output file +outfname = S.outfname; +fileID = fopen(outfname,'a'); +if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); +end + +t_wall = toc(total_time); +fprintf(fileID,'***************************************************************************\n'); +fprintf(fileID,' Timing info \n'); +fprintf(fileID,'***************************************************************************\n'); +fprintf(fileID,'Total walltime : %.3f sec\n', t_wall); +fprintf(fileID,'___________________________________________________________________________\n'); +fprintf(fileID,'\n'); +fprintf(fileID,'***************************************************************************\n'); +fprintf(fileID,'* Material Physics & Mechanics Group, Georgia Tech *\n'); +fprintf(fileID,'* PI: Phanish Suryanarayana *\n'); +fprintf(fileID,'* Main Developers: Qimen Xu, Abhiraj Sharma *\n'); +fprintf(fileID,'* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) *\n'); +fprintf(fileID,'***************************************************************************\n'); +fprintf(fileID,' \n'); +fclose(fileID); + +% Program run-time +fprintf('\n Run-time of the program: %f seconds\n', t_wall); + +if S.parallel == 1 + LASTN_reset = maxNumCompThreads(LASTN_all_comp); +end diff --git a/src/occupations.m b/src/occupations.m new file mode 100644 index 00000000..13893984 --- /dev/null +++ b/src/occupations.m @@ -0,0 +1,36 @@ +function S = occupations(S) + +FermiEnergyEvaluator = @(lambda_f_g) fermiCalc(lambda_f_g,S); + +S.lambda_f = fzero(FermiEnergyEvaluator,0); + +%fprintf(2,' ------------------\n'); +fprintf(' Fermi energy = %f\n',S.lambda_f); + +% Calculate occupations +if S.elec_T_type == 0 % fermi-dirac smearing + S.occ = 1./(1+exp(S.bet*(S.EigVal-S.lambda_f))); +elseif S.elec_T_type == 1 % gaussian smearing + S.occ = 0.5 * (1.0 - erf(S.bet*(S.EigVal-S.lambda_f))); +end + +end + + + +function f = fermiCalc(lambda_f_g, S) + f = 0; + ks = 1; + for spin = 1:S.nspin + for kpt = 1:S.tnkpt + if S.elec_T_type == 0 % fermi-dirac smearing + f = f + S.occfac * sum(S.wkpt(kpt)./(1+exp(S.bet*(S.EigVal(:,ks)-lambda_f_g)))) ; + else + f = f + S.occfac * sum(S.wkpt(kpt)*0.5*(1.0-erf(S.bet*(S.EigVal(:,ks)-lambda_f_g)))) ; + end + ks = ks + 1; + end + end + %f = f - S.Nelectron; + f = f + S.NegCharge; +end \ No newline at end of file diff --git a/src/poissonSolve.m b/src/poissonSolve.m new file mode 100644 index 00000000..71644300 --- /dev/null +++ b/src/poissonSolve.m @@ -0,0 +1,294 @@ +function [S] = poissonSolve(S, poisson_tol, Isguess) +% @brief POISSONSOLVE solves the poisson equation for the +% electrostatic potential. +% +% @param poisson_tol Tolerance for solving the poisson equation +% using iterative method AAR. +% @param Isguess 1: guess vector provided, +% 0: no guess vector available. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +t1 = tic; + +if S.cell_typ < 3 + f = poisson_RHS(S); +else + f = -4*pi*(S.rho(:,1)+S.b); +end + +%fprintf(' Time taken for poisson_RHS: %f s\n',toc(t1)); + +% solve the poisson equation using a linear solver (AAR or gmres) +% AAR reference: see AAR.m +if Isguess + phi_guess = S.phi; +else + phi_guess = []; +end + +%[S.phi,conv_flag, relres, iter] = gmres(S.Lap_std,f,50,poisson_tol,50,S.LapPreconL,S.LapPreconU,phi_guess); +S.phi = aar(S.Lap_std,f,phi_guess,poisson_tol,S.MAXIT_POISSON,0.6,0.6,7,6,S.LapPreconL,S.LapPreconU); + +if(S.BC == 2) + % To make sure integral phi is 0 (this removes the arbitariness of the + % constant in phi calculation) + S.phi = S.phi - dot(S.W,S.phi)/sum(S.W); +end + +% [phi,conv_flag] = pcg(S.Lap,f,S.poisson_tol,50,S.LapPreconL,S.LapPreconU); +% fprintf('\n Poisson problem took %fs and %d iterations\n',toc(t1),iter(1)*iter(2)); +% assert(conv_flag==0,'Electrostatic Poisson solve did not converge') +% S_Debug.relax(S.Relax_iter).poisson_flag_init = conv_flag; + +fprintf(' Poisson problem took %fs\n',toc(t1)); + +end + + +function f = poisson_RHS(S) +% @brief Poisson_RHS evaluates the right hand side of the poisson equation, +% including the boundary condtions, i.e. f = -4 * pi * ( rho + b - d) +% for cluster system, while for periodic system it's just +% f = -4 * pi * (rho + b). +rho = S.rho(:,1); +f = -4 * pi * (rho + S.b); + +% for charged systems, add a uniform background charge so that total charge +% is 0 +if S.NetCharge ~= 0 + unif_bkgd_chrg = S.NetCharge / (S.L1*S.L2*S.L3); + f = f + (-4 * pi) * unif_bkgd_chrg; + % fprintf(2,'total charge + background charge = %d\n',dot(S.W,rho+S.b+unif_bkgd_chrg)); +end + +if(S.BC == 1) + % For cluster systems, we need to include boundary conditions d + % RR = S.RR_AUG(S.isIn); + for l = 0:S.l_cut + multipole_moment(l+1).Qlm = sum(repmat(S.RR.^l .* (rho + S.b) .* S.W,1,2*l+1).* S.SH(l+1).Ylm )'; + end + + % Calculate phi using multipole expansion + phi = zeros(size(S.RR_AUG_3D)); + for l = 0 : S.l_cut + denom = (2*l+1)*S.RR_AUG_3D.^(l+1); + for m = -l : l + Ylm_AUG_3D = reshape(S.SH(l+1).Ylm_AUG(:,m+l+1),size(phi)); + phi = phi + Ylm_AUG_3D .* multipole_moment(l+1).Qlm(m+l+1) ./ denom; + end + end + phi = 4 * pi * phi; + phi(S.isIn) = 0; +elseif S.BC == 2 + return; +elseif S.BC == 3 + % find boundary conditions for periodic in 2D, dirichlet in 1D + % Calculate phi + phi = zeros(S.Nx+2*S.FDn, S.Ny+2*S.FDn, S.Nz+2*S.FDn); + + cellsize = [S.L1, S.L2, S.L3]; + gridsizes = [S.Nx, S.Ny, S.Nz]; + meshsizes = [S.dx, S.dy, S.dz]; + bcs = [S.BCx,S.BCy,S.BCz]; + + % find which direction has Dirichlet BC + dir_Z = find(bcs == 1); + dir_X = mod(dir_Z, 3) + 1; + dir_Y = mod(dir_X, 3) + 1; + + % once we find the direction, we assume that direction is the Z + % direction, the other two directions are then called X, Y + NX = gridsizes(dir_X); NY = gridsizes(dir_Y); NZ = gridsizes(dir_Z); + LX = cellsize(dir_X); LY = cellsize(dir_Y); LZ = cellsize(dir_Z); + dX = meshsizes(dir_X); dY = meshsizes(dir_Y); dZ = meshsizes(dir_Z); + A_XY = LX * LY; % area of (x',y') surface + + % reshape rho to 3D + rho = reshape(rho+S.b, S.Nx, S.Ny, S.Nz); % note here after rho = rho + b + + % permute rho so that the new z' direction has Dirichlet BC + new_order = [dir_X, dir_Y, dir_Z]; % a permutation of [1,2,3] + [~, reverse_order] = sort(new_order); % reverse order to get back + rho = permute(rho,new_order); + phi = permute(phi,new_order); + % rho = permute(rho,reverse_order); % this will recover original + + % find fft of rho in the new X, Y directions + % rho is a 3D matrix, this applies 2D fft to each dim higher than 2 + rho_hat = fft2(rho); + rho_hat(1,1,:) = 0; % remove the 0 frequency term (constant term in real-space) + + % rho_zp_bar = zeros(Nzp,1); + % sum over x' and y' directions, \int (\rho) dxdy + %rho_zp_bar = sum(sum(rho, dir_xp), dir_yp) * dxp * dyp; + rho_Z_av = sum(sum(rho, 1), 2) * dX * dY; + rho_Z_av = rho_Z_av(:); + Z = (0 : NZ-1) * dZ; + Z_bc = [-S.FDn:-1,NZ:NZ+S.FDn-1] * dZ; + + % a matrix of size Nz' x Nz', a(i,j) = z_i - z_j + %ZZp = abs(Z_bc.' - Z); + ZZp = abs(colminusrow(Z_bc.', Z)); + + % V_av(Z) = int (rho_Z_av * |Z - Z'|) dZ', note this can be simplified + % for charge neutrual systems to int (rho_Z_av * Z') dZ', indep of Z + V_Z_av = (-2*pi/A_XY*dZ) * sum(bsxfun(@times, rho_Z_av', ZZp),2); + + % wave vectors + GX = ifftshift( -floor(NX/2) : ceil(NX/2)-1 ) * (2*pi/NX); + GY = ifftshift( -floor(NY/2) : ceil(NY/2)-1 ) * (2*pi/NY); + [GX3D, GY3D, Z3D] = ndgrid(GX, GY, Z); + GR3D = sqrt(GX3D.^2 + GY3D.^2); + V_hat = zeros(NX,NY,2*S.FDn); + for k = 1:length(Z_bc) % in fact, no need to calculate for all Z values + V_hat(:,:,k) = V_hat(:,:,k) + (2*pi*dZ) * ... + sum(rho_hat ./ GR3D .* exp(-abs(Z3D - Z_bc(k)) .* GR3D) , 3); + end + V_hat(1,1,:) = 0; % remove the 0 frequency term (constant term in real-space) + + II = (1+S.FDn):(NX+S.FDn); + JJ = (1+S.FDn):(NY+S.FDn); + + % put phi back to the 3D matrix + ind_z = [1:S.FDn,NZ+S.FDn+1:NZ+2*S.FDn]; + phi(II,JJ,ind_z) = reshape(kron(V_Z_av', ones(NX,NY)),NX,NY,length(Z_bc)); + + % remove 0 before ifft2 to include more terms + phi(II,JJ,ind_z) = phi(II,JJ,ind_z) + 0*ifft2(V_hat); + % phi(S.isIn) = 0; % any value inside the fd-grid will be set to 0 + + % permute phi back to original directions + phi = real(phi); + phi = permute(phi,reverse_order); +elseif S.BC == 4 + % find boundary conditions for periodic in 1D, dirichlet in 2D + % Calculate phi + phi = zeros(S.Nx+2*S.FDn, S.Ny+2*S.FDn, S.Nz+2*S.FDn); + + cellsize = [S.L1, S.L2, S.L3]; + gridsizes = [S.Nx, S.Ny, S.Nz]; + meshsizes = [S.dx, S.dy, S.dz]; + bcs = [S.BCx,S.BCy,S.BCz]; + + % find which direction has Periodic BC + dir_Z = find(bcs == 0); + dir_X = mod(dir_Z, 3) + 1; + dir_Y = mod(dir_X, 3) + 1; + + % once we find the direction, we assume that direction is the Z + % direction, the other two directions are then called X, Y + NX = gridsizes(dir_X); NY = gridsizes(dir_Y); NZ = gridsizes(dir_Z); + LX = cellsize(dir_X); LY = cellsize(dir_Y); LZ = cellsize(dir_Z); + dX = meshsizes(dir_X); dY = meshsizes(dir_Y); dZ = meshsizes(dir_Z); + % A_XY = LX * LY; % area of (x',y') surface + + % reshape rho to 3D + rho = reshape(rho+S.b, S.Nx, S.Ny, S.Nz); % note here after rho = rho + b + + % permute rho so that the new Z direction has Periodic BC + new_order = [dir_X, dir_Y, dir_Z]; % a permutation of [1,2,3] + [~, reverse_order] = sort(new_order); % reverse order to get back + rho = permute(rho,new_order); + phi = permute(phi,new_order); + % rho = permute(rho,reverse_order); % this will recover original + + % sum over Z direction, \int (\rho) dz / LZ + rho_XY_av = sum(rho,3) * (dZ/LZ); % NX * NY + rho_XY_av = rho_XY_av(:); + X = (0 : NX-1) * dX; + Y = (0 : NY-1) * dY; + + [XX,YY] = ndgrid(X,Y); + + I_ex = 1:NX+2*S.FDn; + J_ex = 1:NY+2*S.FDn; + [II_ex,JJ_ex] = ndgrid(I_ex,J_ex); + + % flag for points inside the domain + % isIn = ones(NX+2*S.FDn,NY+2*S.FDn); + % isIn(1:S.FDn,:) = 0; + % isIn(:,1:S.FDn) = 0; + % isIn(S.FDn+NX+1:end,:) = 0; + % isIn(:,S.FDn+NY+1:end) = 0; + isIn = zeros(NX+2*S.FDn,NY+2*S.FDn); + isIn(S.FDn+1:NX+S.FDn, S.FDn+1:NY+S.FDn) = 1; + + % positions of nodes outside the domain + isbc = find(~isIn); + + XX_bc = (II_ex(isbc)-1-S.FDn) * dX; + YY_bc = (JJ_ex(isbc)-1-S.FDn) * dY; + + % ln((X-X')^2 + (Y-Y')^2) + % ln_RRp = log((XX_bc - XX(:)').^2 + (YY_bc - YY(:)').^2 ); + ln_RRp = log(colminusrow(XX_bc,XX(:)').^2 + colminusrow(YY_bc,YY(:)').^2); + + % V_XY_av = int (-ln((X-X')^2 + (Y-Y')^2) * rho_XY_av) dX'dY' + V_XY_av = (-dX*dY) * sum(bsxfun(@times, rho_XY_av', ln_RRp),2); + + V_XY_av_full = zeros(NX+2*S.FDn,NY+2*S.FDn); + V_XY_av_full(isbc) = V_XY_av; + + phi = bsxfun(@plus, phi, V_XY_av_full); + + % permute phi back to original directions + phi = real(phi); + phi = permute(phi,reverse_order); +end + +% Calculate boundary conditions, this part can be combined for 2D +% periodic, 1D periodic and all Dirichlet BC +dx2 = S.dx * S.dx; +dy2 = S.dy * S.dy; +dz2 = S.dz * S.dz; +d = zeros(S.Nx,S.Ny,S.Nz); + +II = (1+S.FDn):(S.Nx+S.FDn); +JJ = (1+S.FDn):(S.Ny+S.FDn); +KK = (1+S.FDn):(S.Nz+S.FDn); + +% only add charge correction on Dirichlet boundaries +if S.BCx == 1 + for p = 1:S.FDn + d = d - S.w2(p+1)/dx2 * (phi(II+p,JJ,KK) + phi(II-p,JJ,KK)); + end +end +if S.BCy == 1 + for p = 1:S.FDn + d = d - S.w2(p+1)/dy2 * (phi(II,JJ+p,KK) + phi(II,JJ-p,KK)); + end +end +if S.BCz == 1 + for p = 1:S.FDn + d = d - S.w2(p+1)/dz2 * (phi(II,JJ,KK+p) + phi(II,JJ,KK-p)); + end +end +d = d(:); +f = f + d; + +end + + + +% tool function colminusrow +function xmy = colminusrow(x,y) +% A column vector x minus a row vector. +% In Matlab versions after R2018b, it's just x - y +if (size(x,2) ~= 1) + error('Error: the first vector must be a column vector'); +end +if (size(y,1) ~= 1) + error('Error: the second vector must be a row vector'); +end + +[xx,yy] = ndgrid(x,y); +xmy = xx - yy; + +end + diff --git a/src/pseudochargeDensity_atom.m b/src/pseudochargeDensity_atom.m new file mode 100644 index 00000000..d9761f52 --- /dev/null +++ b/src/pseudochargeDensity_atom.m @@ -0,0 +1,56 @@ +function b = pseudochargeDensity_atom(V,II,JJ,KK,xin,S) +% @ brief Calculate lap * V = b (in this function) +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @param V potential at FD nodes +% @param II Node indices in X direction +% @param JJ Node indices in Y direction +% @param KK Node indices in Z direction +% @param xin Reference x-coordinate +% @param b laplacian of the potential +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%====================================================================== + if S.cell_typ == 1 + b = zeros(size(V)); + dx2 = S.dx*S.dx; + dy2 = S.dy*S.dy; + dz2 = S.dz*S.dz; + coeff = S.w2(1) * (1/dx2 + 1/dy2 + 1/dz2); + b(II,JJ,KK) = coeff * V(II,JJ,KK); + for p = 1:S.FDn + b(II,JJ,KK) = b(II,JJ,KK) + S.w2(p+1)/dx2 * (V(II+p,JJ,KK) + V(II-p,JJ,KK)) + ... + S.w2(p+1)/dy2 * (V(II,JJ+p,KK) + V(II,JJ-p,KK)) + ... + S.w2(p+1)/dz2 * (V(II,JJ,KK+p) + V(II,JJ,KK-p)); + end + elseif S.cell_typ == 2 + b = zeros(size(V)); + dx2 = S.dx*S.dx; + dy2 = S.dy*S.dy; + dz2 = S.dz*S.dz; + dxdy = S.dx*S.dy; + dydz = S.dy*S.dz; + dzdx = S.dz*S.dx; + coeff = S.w2(1) * (S.lapc_T(1,1)/dx2 + S.lapc_T(2,2)/dy2 + S.lapc_T(3,3)/dz2); + b(II,JJ,KK) = coeff * V(II,JJ,KK); + for p = 1:S.FDn + b(II,JJ,KK) = b(II,JJ,KK) + S.w2(p+1)*S.lapc_T(1,1)/dx2 * (V(II+p,JJ,KK) + V(II-p,JJ,KK)) + ... + S.w2(p+1)*S.lapc_T(2,2)/dy2 * (V(II,JJ+p,KK) + V(II,JJ-p,KK)) + ... + S.w2(p+1)*S.lapc_T(3,3)/dz2 * (V(II,JJ,KK+p) + V(II,JJ,KK-p)); + for q = 1:S.FDn + b(II,JJ,KK) = b(II,JJ,KK) + S.w1(p+1)*S.w1(q+1)*S.lapc_T(1,2)/dxdy * ( V(II+q,JJ+p,KK) - ... + V(II-q,JJ+p,KK) - V(II+q,JJ-p,KK) + V(II-q,JJ-p,KK) ) + ... + S.w1(p+1)*S.w1(q+1)*S.lapc_T(2,3)/dydz * ( V(II,JJ+q,KK+p) - ... + V(II,JJ-q,KK+p) - V(II,JJ+q,KK-p) + V(II,JJ-q,KK-p) ) + ... + S.w1(p+1)*S.w1(q+1)*S.lapc_T(1,3)/dzdx * ( V(II+q,JJ,KK+p) - ... + V(II-q,JJ,KK+p) - V(II+q,JJ,KK-p) + V(II-q,JJ,KK-p) ) ; + end + end + + elseif (S.cell_typ == 3 || S.cell_typ == 4 || S.cell_typ == 5) + b = pseudochargeDensity_atom_cychel(V,II,JJ,KK,xin,S); + end +end \ No newline at end of file diff --git a/src/readPseudopot.m b/src/readPseudopot.m new file mode 100644 index 00000000..3de3ac8f --- /dev/null +++ b/src/readPseudopot.m @@ -0,0 +1,98 @@ +function S = readPseudopot(S, ityp, psdfname, element) +% @brief READPSEUDOPOT reads the pseudopotential file (psp8 format). +% +% @param ityp Element type index. +% @param psdfname The pseudopotential filename, with suffix. +% @param element Element type. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +%filename = sprintf('%s/%s',S.inputfile_path, psdfname); +filename = fullfile(S.inputfile_path, psdfname); + +fid = fopen(filename,'r') ; + +assert(fid~=-1,'Error: Cannot open pseudopotential file %s',filename); + +textscan(fid,'%s',1,'delimiter','\n') ; +fscanf(fid,'%s',1); +Z = fscanf(fid,'%f',1); +textscan(fid,'%s',1,'delimiter','\n'); +A = textscan(fid,'%f %f %f %f %f %f') ; + +lmax = A{1,3}; +lloc = A{1,4}; lloc = 4; % forcing nonlocal component to 4! +mmax = A{1,5}; + +textscan(fid,'%s',2,'delimiter','\n') ; +A = textscan(fid,'%f %f %f %f %f'); +nproj = ones(lmax+1,1); +for i = 0:lmax + nproj(i+1) = A{1,i+1}; +end +textscan(fid,'%s',2,'delimiter','\n') ; + +Pot = repmat(struct([]), lmax+1, 1); +l = 0; +while l<=lmax + fscanf(fid,'%f',1) ; + if l ~= lloc + A = fscanf(fid,'%f',nproj(l+1)) ; + Pot(l+1).gamma_Jl = A(:); + sz = [2+nproj(l+1),mmax]; + A = fscanf(fid,'%g',sz) ; + r = A(2,:)' ; + Pot(l+1).proj = A(3:end,:)'; + Pot(l+1).proj(2:end,:) = Pot(l+1).proj(2:end,:)./repmat(r(2:end),1,nproj(l+1)); + Pot(l+1).proj(1,:) = Pot(l+1).proj(2,:); + else + A = fscanf(fid,'%g',[3,mmax]); + r = A(2,:)' ; + Vloc = A(3,:)'; + end + l = l+1; +end + +if lloc > lmax + fscanf(fid,'%f',1) ; + A = fscanf(fid,'%g',[3,mmax]) ; + r = A(2,:)'; + Vloc = A(3,:)'; +end + +uu = zeros(mmax,1); +size = [5,mmax]; +A = fscanf(fid,'%d %g %g %g %g',size); +uu(1:end,1) = A(3,:)/(4*pi); +rho_isolated_guess = uu; + +frewind(fid); +fscanf(fid,'%s',3); +rc = 0 ; +for i=1:lmax+1 + a = fscanf(fid,'%g',1) ; + if a > rc + rc = a ; + end +end + +r_grid_vloc = r; +r_grid_rho = r; + +S.Atm(ityp).Z = Z; +S.Atm(ityp).Vloc = Vloc; +S.Atm(ityp).r_grid_vloc = r_grid_vloc; +S.Atm(ityp).rc = rc; +S.Atm(ityp).Pot = Pot; +S.Atm(ityp).lmax = lmax; +S.Atm(ityp).lloc = lloc; +S.Atm(ityp).nproj = nproj; +S.Atm(ityp).r_grid_rho = r_grid_rho; +S.Atm(ityp).rho_isolated_guess = rho_isolated_guess; + +end diff --git a/src/read_inpt.m b/src/read_inpt.m new file mode 100644 index 00000000..1a92f005 --- /dev/null +++ b/src/read_inpt.m @@ -0,0 +1,617 @@ +function S = read_inpt(S, filename) +% @brief READ_INPT reads the filename.inpt file. +% +% @param fname The input filename, without suffix. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics % @2016-2019 (c) Georgia Institute of Technology. Mechanics Group, Georgia Tech +% + +fprintf(' Reading .inpt file ...\n'); + +S.filename = filename; + +[inputfile_path,~,~] = fileparts(filename); + +if isempty(inputfile_path) + S.inputfile_path = '.'; +else + S.inputfile_path = inputfile_path; +end + +fid1=fopen(strcat(filename,'.inpt'),'r'); +if (fid1 == -1) + error('\nCannot open file "%s.inpt"\n',filename); +end + +% print out the .inpt file on screen for debug +fprintf('\n\n\n'); +fprintf('# $ cat %s.inpt',filename); +type(strcat(filename,'.inpt')); +fprintf('<\\INPT>\n\n'); + +Flag_smear_typ = 0; +Flag_Temp = 0; +Flag_elecT = 0; +Flag_accuracy = 0; +Flag_ionT = 0; +Flag_eqT = 0; +%Flag_ionT_end = 0; + +while(~feof(fid1)) + C_inpt = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + str = char(C_inpt{:}); % for R2016b and later, can use string() + % skip commented lines starting by '#' + %if (isempty(str) || str(1) == '#' || strcmp(str,'undefined')) + if (isempty(str) || str(1) == '#') + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + %fprintf('skipping current line!\n'); + continue; + end + % check variable name and assign value + if (strcmp(str,'NP_SPIN_PARAL:')) + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NP_KPOINT_PARAL:')) + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NP_BAND_PARAL:')) + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NP_DOMAIN_PARAL:')) + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NP_DOMAIN_PHI_PARAL:')) + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'CELL:')) + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.L1 = C_param{1}; + S.L2 = C_param{2}; + S.L3 = C_param{3}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TWIST_ANGLE:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.alph = C_param{1}; % in radian/Bohr + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'LATVEC:')) + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.lat_vec(1,:) = cell2mat(C_param); + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.lat_vec(2,:) = cell2mat(C_param); + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.lat_vec(3,:) = cell2mat(C_param); + elseif (strcmp(str,'BOUNDARY_CONDITION:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.BC = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + fprintf('Warning: "BOUNDARY_CONDITION" is obsolete, use "BC" instead!\n'); + elseif (strcmp(str,'BC:')) + C_param = textscan(fid1,'%s %s %s',1,'delimiter',' ','MultipleDelimsAsOne',1); % read smearing type + bcx = char(C_param{1}); + bcy = char(C_param{2}); + bcz = char(C_param{3}); + if bcx == 'p' || bcx == 'P' + S.BCx = 0; + elseif bcx == 'd' || bcx == 'D' + S.BCx = 1; + end + + if bcy == 'p' || bcy == 'P' + S.BCy = 0; + elseif bcy == 'd' || bcy == 'D' + S.BCy = 1; + elseif bcy == 'c' || bcy == 'C' + S.BCy = 0; + S.cell_typ = 3; + end + + if bcz == 'p' || bcz == 'P' + S.BCz = 0; + elseif bcz == 'd' || bcz == 'D' + S.BCz = 1; + elseif bcz == 'h' || bcz == 'H' + S.BCz = 0; + if(S.cell_typ == 3) + S.cell_typ = 5; + else + S.cell_typ = 4; + end + end + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'SPIN_TYP:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.spin_typ = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'FD_ORDER:')) + %fscanf(fid1,'%f',S.order); + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FDn = C_param{1}; + S.FDn = S.FDn / 2; % FDn is half the order + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'FD_GRID:')) + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Nx = C_param{1}; + S.Ny = C_param{2}; + S.Nz = C_param{3}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ECUT:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.ecut = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MESH_SPACING:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.mesh_spacing = C_param{1}; % mesh spacing + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'KPOINT_GRID:')) + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.nkpt = cell2mat(C_param); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'KPOINT_SHIFT:')) + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.kptshift = cell2mat(C_param); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ELEC_TEMP_TYPE:')) + Flag_smear_typ = Flag_smear_typ + 1; + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); % read smearing type + temp = char(C_param{:}); + if (strcmp(temp,'fd') || strcmp(temp,'fermi-dirac')) + % currently only fermi-dirac is implemented in M-SPARC + %fprintf('Fermi-Dirac smearing\n'); + S.elec_T_type = 0; + elseif (strcmp(temp,'gaussian')) + % currently only fermi-dirac is implemented in M-SPARC + %error('Gaussian smearing is not implemented in M-SPARC!\n'); + S.elec_T_type = 1; + else + error(['\nCannot recognize electronic temperature (smearing) type: "%s"\n',... + 'Available options: "fd" (or "fermi-dirac"), "gaussian" \n'], temp); + %fprintf('Available options: "fd" (or "fermi-dirac"), "gaussian" \n'); + end + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'SMEARING:')) + Flag_Temp = Flag_Temp + 1; + Flag_elecT = Flag_elecT + 1; + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + smearing = C_param{1}; + S.bet = 1 / smearing; + S.Temp = smearing / S.kB; + %str = 'undefined'; % initialize str + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'BETA:')) + Flag_Temp = Flag_Temp + 1; + Flag_elecT = Flag_elecT + 1; + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.bet = C_param{1}; + S.Temp = 1 / (S.kB * S.bet); + str = 'undefined'; % initialize str + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ELEC_TEMP:')) + Flag_Temp = Flag_Temp + 1; + Flag_elecT = Flag_elecT + 1; + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Temp = C_param{1}; + S.bet = 1 / (S.kB * S.Temp); + str = 'undefined'; % initialize str + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'CHEB_DEGREE:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.npl = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'CHEFSI_OPTMZ:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.CheFSI_Optmz = C_param{1}; + fprintf('Neglecting option "%s", which is not supported in M-SPARC\n',str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'CHEFSI_BOUND_FLAG:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.chefsibound_flag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'FIX_RAND:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FixRandSeed = C_param{1}; + fprintf('Neglecting option "%s", which is not supported in M-SPARC\n',str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'RHO_TRIGGER:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.rhoTrigger = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NSTATES:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Nev = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NET_CHARGE:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.NetCharge = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + % error exit + %msparc_error_exit(str); + elseif (strcmp(str,'MAXIT_SCF:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MAXIT_SCF = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MINIT_SCF:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MINIT_SCF = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MAXIT_POISSON:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MAXIT_POISSON = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'RELAX_NITER:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.max_relax_it = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'RELAX_MAXDILAT:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.max_dilatation = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_RELAX_CELL:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.TOL_RELAX_CELL = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ACCURACY:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + temp = char(C_param{:}); + if (strcmp(temp,'minimal')) + S.accuracy_level = 0; + elseif (strcmp(temp,'low')) + S.accuracy_level = 1; + elseif (strcmp(temp,'medium')) + S.accuracy_level = 2; + elseif (strcmp(temp,'high')) + S.accuracy_level = 3; + elseif (strcmp(temp,'extreme')) + S.accuracy_level = 4; + else + error('\nCannot recognize accuracy level: "%s"\n',temp); + end + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'SCF_FORCE_ACC:')) + Flag_accuracy = Flag_accuracy + 1; + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.target_force_accuracy = C_param{1}; + %str = 'undefined'; % initialize str + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'SCF_ENERGY_ACC:')) + Flag_accuracy = Flag_accuracy + 1; + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.target_energy_accuracy = C_param{1}; + %str = 'undefined'; % initialize str + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_SCF:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.SCF_tol = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_POISSON:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.poisson_tol = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_RELAX:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.TOL_RELAX = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_LANCZOS:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.TOL_LANCZOS = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_PSEUDOCHARGE:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.pseudocharge_tol = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_KERKER:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + %S.kerker_tol = C_param{1}; + fprintf('Warning: TOL_KERKER is obsolete, use TOL_PRECOND instead!\n') + S.precond_tol = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TOL_PRECOND:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.precond_tol = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRECOND_KERKER_KTF:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.precond_kTF = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRECOND_KERKER_THRESH:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.precond_thresh = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRECOND_RESTA_Q0:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.precond_resta_q0 = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRECOND_RESTA_RS:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.precond_resta_Rs = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRECOND_FITPOW:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.precond_fitpow = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'REFERENCE_CUTOFF:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.rc_ref = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MIXING_VARIABLE:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + temp = char(C_param{:}); + if (strcmp(temp,'density')) + S.MixingVariable = 0; + elseif (strcmp(temp,'potential')) + S.MixingVariable = 1; + else + fprintf('\nCannot recognize mixing variable: "%s"\n',temp); + fprintf('Available options: "density", "potential" \n'); + error('exiting'); + end + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MIXING_PRECOND:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + temp = char(C_param{:}); + if (strcmp(temp,'none')) + S.MixingPrecond = 0; + elseif (strcmp(temp,'kerker')) + S.MixingPrecond = 1; + elseif (strcmp(temp,'resta')) + S.MixingPrecond = 2; + elseif (strcmp(temp,'truncated_kerker')) + S.MixingPrecond = 3; + else + fprintf('\nCannot recognize mixing preconditioner: "%s"\n',temp); + fprintf('Available options: "none", "kerker" \n'); + error('exiting'); + end + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MIXING_HISTORY:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MixingHistory = C_param{1}; + %fscanf(fid1,'%f',S.MixingHistory); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MIXING_PARAMETER:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MixingParameter = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MIXING_PARAMETER_SIMPLE:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MixingParameterSimple = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PULAY_FREQUENCY:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PulayFrequency = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PULAY_RESTART:')) + % C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + % S.PulayRestartFlag = C_param{1}; + % textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + error('"PULAY_RESTART" is obsolete, please provide PULAY_RESTART_FREQ instead!\n'); + elseif (strcmp(str,'PULAY_RESTART_FREQ:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PulayRestartFreq = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'TWTIME:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.TWtime = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MD_FLAG:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MDFlag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MD_METHOD:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MDMeth = char(C_param{:}); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MD_TIMESTEP:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MD_dt = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'MD_NSTEP:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.MD_Nstep = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ION_TEMP:')) + Flag_ionT = Flag_ionT + 1; + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.ion_T = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ION_TEMP_END:')) + %Flag_ionT_end = Flag_ionT_end + 1; + %C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + %S.thermos_Tf = C_param{1}; + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ION_ELEC_EQT:')) + Flag_eqT = Flag_eqT + 1; + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.ion_elec_eqT = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ION_VEL_DSTR:')) + %C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + %S.ion_vel_dstr = C_param{1}; + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'QMASS:')) + %C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + %S.qmass = C_param{1}; + msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRINT_MDOUT:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PrintMDout = C_param{1}; + %fscanf(fid1,'%f',S.PrintMDout); + %msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'RELAX_FLAG:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.RelaxFlag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'RELAX_METHOD:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.RelaxMeth = char(C_param{:}); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NLCG_SIGMA:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.NLCG_sigma = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'L_HISTORY:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.L_history = C_param{:}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'L_FINIT_STP:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.L_finit_stp = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'L_MAXMOV:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.L_maxmov = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'L_AUTOSCALE:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.L_autoscale = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'L_LINEOPT:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.L_lineopt = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'L_ICURV:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.L_icurv = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'FIRE_dt:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FIRE_dt = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'FIRE_mass:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FIRE_mass = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'FIRE_maxmov:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FIRE_maxmov = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRINT_RELAXOUT:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PrintRelaxout = C_param{1}; + %msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'RESTART_FLAG:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.RestartFlag = C_param{1}; + %msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRINT_RESTART:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Printrestart = C_param{1}; + %msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PRINT_RESTART_FQ:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Printrestart_fq = C_param{1}; + %msparc_neglect_warning(str); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'EXCHANGE_CORRELATION:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.XC = char(C_param{:}); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'CALC_STRESS:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Calc_stress = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'CALC_PRES:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Calc_pres = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'NTYPES:')) + fprintf('Warning: NTYPES is no longer needed, skipping this option ...\n'); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'ATOMIC_MASS:')) + fprintf('Warning: ATOMIC_MASS is now moved to .ion file, skipping this option ...\n'); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'PSEUDOPOTENTIAL_LOCAL:')) + fprintf('Warning: PSEUDOPOTENTIAL_LOCAL is no longer needed, skipping this option ...\n'); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line% remove this, and this if cond + elseif(strcmp(str,'PSEUDOPOTENTIAL_FILE:')) + fprintf('Warning: PSEUDOPOTENTIAL_FILE is now moved to .ion file, skipping this option ...\n'); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif(strcmp(str,'PRINT_FORCES:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PrintForceFlag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif(strcmp(str,'PRINT_ATOMS:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PrintAtomPosFlag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif(strcmp(str,'PRINT_VELS:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PrintAtomVelFlag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif(strcmp(str,'PRINT_EIGEN:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PrintEigenFlag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif(strcmp(str,'PRINT_DENSITY:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.PrintElecDensFlag = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,'OUTPUT_FILE:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.filename_out = char(C_param{:}); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + else + error('\nCannot recognize input variable identifier: "%s"\n',str); + %fprintf('\nCannot recognize input flag in .inpt file: "%s"\n',str); + end +end + +fclose(fid1); + +% check if the inpt options have conflict + +if (S.Nx > 0 && S.Ny > 0 && S.Nz > 0) + (S.ecut > 0) + (S.mesh_spacing > 0) > 1 + error('"FD_GRID", "ECUT" and "MESH_SPACING" cannot be specified simultaneously!'); +end + +% check if non-orthogonal unit cell is used for Dirichlet BC +% if (S.BC == 1 && S.cell_typ == 2) +% error('\nOnly orthogonal cells permitted for isolated clusters\n'); +% end +n_Dirichlet = S.BCx + S.BCy + S.BCz; +if (S.BC >= 0) && (S.BCx >= 0 && S.BCy >= 0 && S.BCz >= 0) + error('"BOUNDARY_CONDITION" and "BC" cannot be specified together!'); +end + +% % Boundary condition type: 1--isolated cluster; 2--periodic system +% if (S.cell_typ == 2) && (((S.BC == 1) || (S.BC == 4)) || (n_Dirichlet == 3 || n_Dirichlet == 2)) +% error('Non-orthogonal option allowed only for boundary conditions 2 & 3'); +% end + +% check if MD and Relaxation are turned on simultaneously +if (S.MDFlag ~= 0 && S.RelaxFlag ~= 0) + fprintf('\nStructural relaxations and MD cannot be turned on simultaneously!\n'); +end + +if(S.MDFlag == 1 && Flag_ionT == 0) + error('\nIonic temperature must be specified for MD!\n'); +end + +if(S.MDFlag == 1 && S.ion_elec_eqT == 1) + S.Temp = S.ion_T; + S.bet = 1 / (S.kB * S.Temp); +end + +end + +function msparc_neglect_warning(str) + fprintf('Neglecting option "%s", which is not supported in M-SPARC\n',str); +end + +function msparc_error_exit(str) + error('The option "%s" is not supported in M-SPARC\n',str); +end + diff --git a/src/read_ion.m b/src/read_ion.m new file mode 100644 index 00000000..fd8b9057 --- /dev/null +++ b/src/read_ion.m @@ -0,0 +1,216 @@ +function S = read_ion(S, filename) +% @brief READ_ION reads the filename.ion file. +% +% @param fname The ion filename, without suffix. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +fprintf(' Reading .ion file ...\n'); + +% open .ion file +fid1=fopen(strcat(filename,'.ion'),'r'); +if (fid1 == -1) + error('\n Cannot open file "%s.ion"\n',filename); +end + +% first identify total number of atom types +typcnt = 0; +while (~feof(fid1)) + %fscanf(fid1,"%s",str); + C_inpt = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + str = char(C_inpt{:}); + if (strcmp(str, 'ATOM_TYPE:')) + typcnt = typcnt + 1; + end + % skip current line + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); +end + +fprintf(' Number of atom types : %d\n',typcnt); + +if (typcnt < 1) + error('\n Please provide at least one type of atoms!\n'); +end + +S.n_typ = typcnt; + +% reset file pointer to the start of the file +fseek(fid1, 0, 'bof'); % equivalent ot frewind(fid1) + +% find total number of atoms +n_atom = 0; % totoal num of atoms +typcnt = 0; % atom type count +atmcnt_cum = zeros(S.n_typ+1,1); + +S.Atm = repmat(struct([]), S.n_typ, 1); +while (~feof(fid1)) + C_inpt = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + str = char(C_inpt{:}); % for R2016b and later, can use string() + if (strcmp(str, 'ATOM_TYPE:')) + typcnt = typcnt + 1; + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Atm(typcnt).typ = char(C_param{:}); + elseif (strcmp(str, 'N_TYPE_ATOM:')) + C_inpt = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Atm(typcnt).n_atm_typ = C_inpt{1}; + S.Atm(typcnt).coords = zeros(S.Atm(typcnt).n_atm_typ, 3); + S.Atm(typcnt).psdfname = 'undefined'; + S.Atm(typcnt).Mass = 1e9; % set the default later + S.Atm(typcnt).lloc = 4; % default is 4 for oncv + S.Atm(typcnt).psptyp = 1; % default is psp8 format + S.Atm(typcnt).mag = zeros(S.Atm(typcnt).n_atm_typ,1); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); + n_atom = n_atom + S.Atm(typcnt).n_atm_typ ; + atmcnt_cum(typcnt+1) = n_atom; + else + % skip current line + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); + end +end + +fprintf(' Total number of atoms: %d\n',n_atom); + +if (n_atom < 1) + error('\n Please provide at least one atom!\n'); +end + +S.n_atm = n_atom; + +S.Atoms = zeros(n_atom,3); + +% set default atom relax constraints to be all on (move in all DOFs) +S.mvAtmConstraint = ones(n_atom,3); + +% set default atomic masses based on atom types (for MD) +if (1) % atomic mass is only needed for MD + for ityp = 1:S.n_typ + % first identify element type + elemType = S.Atm(ityp).typ; + % remove the number appending the element type name if any + elemType = elemType(isstrprop(elemType, 'alpha')); % e.g., Si2 -> Si + % S.Atm(ityp).element = elemType; + % find default atomic mass + S.Atm(ityp).Mass = atomdata_mass(elemType); + fprintf(' Default atomic mass for %s is %f\n',elemType,S.Atm(ityp).Mass); + end +end + +% reset temp var +typcnt = 0; +atmcnt_coord = 0; + +% allocate the size of the Isfrac vector which stores the coordinate type of each atom type +S.IsFrac = zeros(S.n_typ,1); +S.IsSpin = zeros(S.n_typ,1); + +% reset file pointer to the start of the file +fseek(fid1, 0, 'bof'); % equivalent ot frewind(fid1) + +while (~feof(fid1)) + C_inpt = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + str = char(C_inpt{:}); % for R2016b and later, can use string() + + % enable commenting with '#' + if (isempty(str) || str(1) == '#') + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + continue; + end + + if (strcmp(str, 'ATOM_TYPE:')) + typcnt = typcnt + 1; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str, 'N_TYPE_ATOM:')) + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str, 'COORD:')) + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + %fprintf(' typcnt = %d, \n',typcnt); + typ_atm_count = 0; % atom count for this type + S.Atm(typcnt).coords = zeros(S.Atm(typcnt).n_atm_typ,3); + for i = 1:S.Atm(typcnt).n_atm_typ + typ_atm_count = typ_atm_count + 1; + atmcnt_coord = atmcnt_coord + 1; + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Atm(typcnt).coords(typ_atm_count,1) = C_param{1}; + S.Atm(typcnt).coords(typ_atm_count,2) = C_param{2}; + S.Atm(typcnt).coords(typ_atm_count,3) = C_param{3}; + S.Atoms(atmcnt_coord,:) = S.Atm(typcnt).coords(typ_atm_count,:); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + end + elseif (strcmp(str, 'COORD_FRAC:')) + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + %fprintf(' typcnt = %d, \n',typcnt); + typ_atm_count = 0; % atom count for this type + for i = 1:S.Atm(typcnt).n_atm_typ + typ_atm_count = typ_atm_count + 1; + atmcnt_coord = atmcnt_coord + 1; + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Atm(typcnt).coords(typ_atm_count,1) = C_param{1} * S.L1; + S.Atm(typcnt).coords(typ_atm_count,2) = C_param{2} * S.L2; + S.Atm(typcnt).coords(typ_atm_count,3) = C_param{3} * S.L3; + S.Atoms(atmcnt_coord,:) = S.Atm(typcnt).coords(typ_atm_count,:); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + end + S.IsFrac(typcnt) = 1; + elseif (strcmp(str, 'SPIN:')) + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + %fprintf(' typcnt = %d, \n',typcnt); + typ_atm_count = 0; % atom count for this type + for i = 1:S.Atm(typcnt).n_atm_typ + typ_atm_count = typ_atm_count + 1; + C_param = textscan(fid1,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Atm(typcnt).mag(typ_atm_count) = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + end + S.IsSpin(typcnt) = 1; + elseif (strcmp(str, 'RELAX:')) + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + atmcnt_relax = atmcnt_cum(typcnt); + %typ_atm_count = 0; % atom count for this type + for i = 1:S.Atm(typcnt).n_atm_typ + % typ_atm_count = typ_atm_count + 1; + atmcnt_relax = atmcnt_relax + 1; + C_param = textscan(fid1,'%d %d %d',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.mvAtmConstraint(atmcnt_relax,1) = C_param{1,1}; + S.mvAtmConstraint(atmcnt_relax,2) = C_param{1,2}; + S.mvAtmConstraint(atmcnt_relax,3) = C_param{1,3}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + end + fprintf('Warning: All atoms will be forced to relax\n'); + elseif (strcmp(str, 'PSEUDO_POT:')) + C_param = textscan(fid1,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Atm(typcnt).psdfname = char(C_param{:}); + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.is_default_psd = 0; % switch off default psedopots + fprintf(' pseudo_dir # %d = %s\n',typcnt,S.Atm(typcnt).psdfname); + elseif (strcmp(str, 'ATOMIC_MASS:')) + C_param = textscan(fid1,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Atm(typcnt).Mass = C_param{1}; + textscan(fid1,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif ( isnumeric(str(1)) ) + error(['\nPlease specify the identifier before numbers!\n', ... + 'Reminder: check if the number of atoms specified is inconsistent\n' ... + ' with the number of coordinates provided\n']); + else + fprintf('\nCannot recognize input flag: "%s"',str); + end +end + +if (atmcnt_coord ~= n_atom) + error(['The number of coordinates provided is inconsistent '... + 'with the given number of atoms!']); +end + +fprintf('\n COORD:\n'); +disp(S.Atoms); + +%fprintf(' RELAX:\n'); +%disp(S.mvAtmConstraint); + +fclose(fid1); +end + diff --git a/src/relax.m b/src/relax.m new file mode 100644 index 00000000..68c13aa4 --- /dev/null +++ b/src/relax.m @@ -0,0 +1,711 @@ +function S = relax(S) +% @ brief Function to perform structural relaxation +% @ authors +% Abhiraj Sharma +% Qimen Xu +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%====================================================================== + + % Read .restart file if relaxation is restarted + if S.RestartFlag == 1 + S = RestartRelax(S); + end + + % set up relaxation output filename + if S.RelaxFlag == 1 + S.relaxfname = strcat(S.filename,'.geopt'); + if S.suffixNum > 0 + S.relaxfname = sprintf('%s.geopt_%d',S.filename,S.suffixNum); + end + elseif S.RelaxFlag == 2 + S.relaxfname = strcat(S.filename,'.cellopt'); + if S.suffixNum > 0 + S.relaxfname = sprintf('%s.cellopt_%d',S.filename,S.suffixNum); + end + end + + % Different relaxation methods + if S.RelaxFlag == 1 + if strcmp(S.RelaxMeth,'NLCG') + S = NLCG(S); + elseif strcmp(S.RelaxMeth,'LBFGS') + S = LBFGS(S); + elseif strcmp(S.RelaxMeth,'FIRE') + S = FIRE(S); + else + error('Invalid relaxation method option! Current version only has NLCG, LBFGS, and FIRE algorithms.'); + end + elseif S.RelaxFlag == 2 + S = cell_relax(S); + end +end + + + + +function S = NLCG(S) +% @ brief Function to perform structural relaxation using NON-LINEAR CONJUGATE GRADIENT method +% @ reference: "An introduction to the conjugate gradient method without the agonizing pain" +%=================================================================================================== + % Obtain cartesian coordinates and reshape into a vector + if ~S.RestartFlag + %x = transpose(S.lat_uvec) * S.Atoms'; + x = coordinateTransformation(S, S.Atoms, 'noncart2cart_dis'); + x = reshape(x',[],1); + else + x = reshape(S.Atoms',[],1); + end + + imax = S.max_relax_it; + jmax = 6; + n = 30; + tol1 = S.TOL_RELAX; + tol2 = tol1*1e-2; + sigma_0 = S.NLCG_sigma; + i = 1; + + % Residual is same as atomic force (but the function returns dE/dR) + [x,r,S] = electronicGroundStateAtomicForce(x,S); r = -r; + S.ForceCount = S.ForceCount + 1; + + % Print the output in .geopt file + if (S.PrintRelaxout == 1 && ~S.RestartFlag) + PrintRelax(S,transpose(reshape(x,3,[]))); + end + + S.Relax_iter = S.Relax_iter + 1; + k = S.Relax_iter; + + M = ones(size(x)); % TODO: Need to set REAL PRECONDITIONER + s = r./M; + delta_new = dot(r,s); + % Search direction + if ~S.RestartFlag + S.NLCG_d = s; + end + % Error is defined as the supremum norm of the residual vector + err = max(abs(r)); + + while (itol1) + delta_d = max(abs(S.NLCG_d)); + [~,r_temp,S] = electronicGroundStateAtomicForce(x+sigma_0*S.NLCG_d,S); + S.ForceCount = S.ForceCount + 1; + eta_prev = dot(r_temp,S.NLCG_d); + j = 0 ; + alph = -sigma_0; + r_temp = -r; + % Find the step length (alph) using secant method + while ((j < jmax) && (abs(alph)*delta_d > tol2)) + eta = dot(r_temp,S.NLCG_d); + alph = alph * (eta / (eta_prev - eta)); + x = x + alph * S.NLCG_d; + [x,r_temp,S] = electronicGroundStateAtomicForce(x,S); + S.ForceCount = S.ForceCount + 1; + eta_prev = eta; + j = j + 1; + fprintf('\n Secant step no. %d completed. \n',j); + end + delta_old = delta_new; + r = -r_temp; + delta_mid = dot(r,s); + M = ones(size(x)); %TODO: Need to set REAL PRECONDITIONER + s = r./M; + delta_new = dot(r,s); + err = max(abs(r)); + bet = (delta_new-delta_mid)/delta_old; + if (k==n || bet <=0) + S.NLCG_d = s; + k = 0; + else + S.NLCG_d = s + bet*S.NLCG_d; + end + + % print the result in .geopt file + if S.PrintRelaxout == 1 + PrintRelax(S,transpose(reshape(x,3,[]))); + end + %print relevant quanties for restart in .restart file + if (S.Printrestart == 1 && rem(S.Relax_iter, S.Printrestart_fq) == 0) + PrintRestart(S,transpose(reshape(x,3,[]))); + end + + k = k + 1; + i = i + 1; + S.Relax_iter = S.Relax_iter + 1; + fprintf('\n Outer CG iteration no. %d completed. \n',i); + fprintf('\n error in CG relaxation = %.9f\n',delta_new); + end + + if (S.Printrestart == 1) + S.Relax_iter = S.Relax_iter - 1; + PrintRestart(S,transpose(reshape(x,3,[]))); + end + fprintf('\n Total no. of outer CG iterations = %d. ',i); + +end + + + + +function S = LBFGS(S) +% @ brief Function to perform relaxation using LIMITED-MEMORY BFGS +% (Broyden–Fletcher–Goldfarb–Shanno) method +%@ reference: "Based on the implementation in VTST(VASP Transition State Tools)" +%================================================================================ + imax = S.max_relax_it; + lbfgs_tol = S.TOL_RELAX; + N = 3 * S.n_atm; + + % User input + M = S.L_history; + FINIT_STP = S.L_finit_stp; + MAXMOV = S.L_maxmov; + AUTOSCALE = S.L_autoscale; + LINEOPT = S.L_lineopt; % needed only if AUTOSCALE = 0 + ICURV = S.L_icurv; % needed only if AUTOSCALE = 0; + + DAMPING = 2.0; % Don't change + if ~S.RestartFlag + S.LBFGS_ISFD = 1; % Don't change + S.LBFGS_ISRESET = 1; % Don't change + S.LBFGS_STEP = 0; % Don't change + + S.LBFGS_DELTAX = zeros(N,M); + S.LBFGS_DELTAG = zeros(N,M); + S.LBFGS_IYS = zeros(M,1); + S.LBFGS_FOLD = zeros(N,1); + end + ALPHA = zeros(M,1); + + % Obtain atomic positions in cartesian coordinates in a vector form + if ~S.RestartFlag + %X = transpose(S.lat_uvec) * S.Atoms'; + X = coordinateTransformation(S, S.Atoms, 'noncart2cart_dis'); + X = reshape(X',[],1); + else + X = reshape(S.Atoms',[],1); + end + + % Residual (F) is equal to atomic force (function returns dE/dR) + [X,G,S] = electronicGroundStateAtomicForce(X,S); F = -G; + S.ForceCount = S.ForceCount + 1; + + % Print the relaxation output + if (S.PrintRelaxout == 1 && ~S.RestartFlag) + PrintRelax(S,transpose(reshape(X,3,[]))); + end + + S.Relax_iter = S.Relax_iter + 1; + err = max(abs(F)); + i = 1; + + while(i < imax && err > lbfgs_tol) + MAXMOV_FLAG = 0; + if(AUTOSCALE == 1) + if(S.LBFGS_ISFD == 1) + DIR = F/norm(F); + XOLD = X; + S.LBFGS_FOLD = F; + X = X + DIR * FINIT_STP; + S.LBFGS_ISFD = 0; + else + % Compute inverse curvature + DIR = S.LBFGS_ATOMDISP; + %disp(DIR); + DIR_NRM = norm(DIR); + %disp(DIR_NRM); + FP1 = dot(S.LBFGS_FOLD, DIR)/DIR_NRM; + FP2 = dot(F, DIR)/DIR_NRM; + CURV = (FP1 - FP2)/DIR_NRM; + %disp(CURV); + ICURV = 1/CURV/DAMPING; % must be positive-definite + if(ICURV < 0) + S.LBFGS_ISRESET = 1; + MAXMOV_FLAG = 1; + end + if(S.LBFGS_ISRESET == 1) + S.LBFGS_STEP = 0; + S.LBFGS_ISRESET = 0; + else + S.LBFGS_STEP = S.LBFGS_STEP + 1; + if(S.LBFGS_STEP <= M) + S.LBFGS_DELTAX(:,S.LBFGS_STEP) = S.LBFGS_ATOMDISP; + S.LBFGS_DELTAG(:,S.LBFGS_STEP) = -(F - S.LBFGS_FOLD); + S.LBFGS_IYS(S.LBFGS_STEP) = 1/dot(S.LBFGS_DELTAX(:,S.LBFGS_STEP),S.LBFGS_DELTAG(:,S.LBFGS_STEP)); + else + S.LBFGS_DELTAX(:,1:M-1) = S.LBFGS_DELTAX(:,2:M); + S.LBFGS_DELTAG(:,1:M-1) = S.LBFGS_DELTAG(:,2:M); + S.LBFGS_IYS(1:M-1) = S.LBFGS_IYS(2:M); + S.LBFGS_DELTAX(:,M) = S.LBFGS_ATOMDISP; + S.LBFGS_DELTAG(:,M) = -(F - S.LBFGS_FOLD); + S.LBFGS_IYS(M) = 1/dot(S.LBFGS_DELTAX(:,M),S.LBFGS_DELTAG(:,M)); + end + end + XOLD = X; + S.LBFGS_FOLD = F; + % Compute H0*g + if(S.LBFGS_STEP <= M) + BOUND = S.LBFGS_STEP; + else + BOUND = M; + end + DIR = -F; + + for IM = 1:BOUND + JM = BOUND + 1 - IM; + ALPHA(JM) = S.LBFGS_IYS(JM) * dot(S.LBFGS_DELTAX(:,JM),DIR); + DIR = DIR - ALPHA(JM) * S.LBFGS_DELTAG(:,JM); + end + DIR = ICURV * DIR; + for IM = 1:BOUND + BETA = S.LBFGS_IYS(IM) * dot(S.LBFGS_DELTAG(:,IM), DIR); + DIR = DIR + S.LBFGS_DELTAX(:,IM) * (ALPHA(IM) - BETA); + end + DIR = -DIR; + %disp(DIR); + STP_SIZ = norm(DIR); + %disp(STP_SIZ); + if(STP_SIZ > MAXMOV) + S.LBFGS_ISRESET = 1; + STP_SIZ = MAXMOV; + DIR = STP_SIZ * F/norm(F); + end + if(MAXMOV_FLAG == 1) + DIR = F/norm(F); + X = X + MAXMOV * DIR; + MAXMOV_FLAG = 0; + else + X = X + DIR; + end + % disp(X); + end + else + if(S.LBFGS_ISFD == 1) + S.LBFGS_ISFD = 0; + OPTFLAG = 1; + a1 = abs(dot(F,S.LBFGS_FOLD)); + a2 = dot(S.LBFGS_FOLD,S.LBFGS_FOLD); + if(a1 > 0.5 * a2 || a2 == 0) + S.LBFGS_ISRESET = 1; + end + if(LINEOPT == 0) + S.LBFGS_ISRESET = 0; + end + if(a2 == 0) + S.LBFGS_ISRESET = 1; + end + if(S.LBFGS_ISRESET == 1) + S.LBFGS_STEP = 0; + S.LBFGS_ISRESET = 0; + else + S.LBFGS_STEP = S.LBFGS_STEP + 1; + if(S.LBFGS_STEP <= M) + S.LBFGS_DELTAX(:,S.LBFGS_STEP) = S.LBFGS_ATOMDISP; + S.LBFGS_DELTAG(:,S.LBFGS_STEP) = -(F - S.LBFGS_FOLD); + S.LBFGS_IYS(S.LBFGS_STEP) = 1/dot(S.LBFGS_DELTAX(:,S.LBFGS_STEP),S.LBFGS_DELTAG(:,S.LBFGS_STEP)); + else + S.LBFGS_DELTAX(:,1:M-1) = S.LBFGS_DELTAX(:,2:M); + S.LBFGS_DELTAG(:,1:M-1) = S.LBFGS_DELTAG(:,2:M); + S.LBFGS_IYS(1:M-1) = S.LBFGS_IYS(2:M); + S.LBFGS_DELTAX(:,M) = S.LBFGS_ATOMDISP; + S.LBFGS_DELTAG(:,M) = -(F - S.LBFGS_FOLD); + S.LBFGS_IYS(M) = 1/dot(S.LBFGS_DELTAX(:,M),S.LBFGS_DELTAG(:,M)); + end + end + XOLD = X; + S.LBFGS_FOLD = F; + % Compute H0*g + if(S.LBFGS_STEP <= M) + BOUND = S.LBFGS_STEP; + else + BOUND = M; + end + DIR = -F; + for IM = 1:BOUND + JM = BOUND + 1 - IM; + ALPHA(JM) = S.LBFGS_IYS(JM) * dot(S.LBFGS_DELTAX(:,JM),DIR); + DIR = DIR - ALPHA(JM) * S.LBFGS_DELTAG(:,JM); + end + DIR = ICURV * DIR; + for IM = 1:BOUND + BETA = S.LBFGS_IYS(IM) * dot(S.LBFGS_DELTAG(:,IM), DIR); + DIR = DIR + S.LBFGS_DELTAX(:,IM) * (ALPHA(IM) - BETA); + end + DIR = -DIR; + if(LINEOPT == 1) + DIR = DIR/norm(DIR); + X = X + DIR * FINIT_STP; + else + STP_SIZ = norm(DIR); + if(STP_SIZ > MAXMOV) + STP_SIZ = MAXMOV; + DIR = STP_SIZ * DIR /norm(DIR); + end + X = X + DIR; + S.LBFGS_ISFD = 1; + OPTFLAG = 0; + end + else + S.LBFGS_ISFD = 1; + OPTFLAG = 0; + FP1 = dot(S.LBFGS_FOLD,DIR); + FP2 = dot(F,DIR); + CURV = (FP1 - FP2)/FINIT_STP; + if(CURV < 0) + STP_SIZ = MAXMOV; + else + FAVG = 0.5 * (FP1 + FP2); + STP_SIZ = FAVG/CURV; + if(abs(STP_SIZ) > MAXMOV) + if(STP_SIZ >= 0) + STP_SIZ = abs(MAXMOV) - abs(FINIT_STP); + else + STP_SIZ = -abs(MAXMOV) + abs(FINIT_STP); + end + else + STP_SIZ = STP_SIZ - 0.5 * FINIT_STP; + end + end + X = X + DIR * STP_SIZ; + end + end + %X(1:3) = Y(1:3); + S.LBFGS_ATOMDISP = X - XOLD; + [X,G,S] = electronicGroundStateAtomicForce(X,S); F = -G; + S.ForceCount = S.ForceCount + 1; + err = max(abs(F)); + + % print the relaxed configuration in .geopt file + if S.PrintRelaxout == 1 + PrintRelax(S,transpose(reshape(X,3,[]))); + end + % print the relevant quantities needed for restart in .restart file + if (S.Printrestart == 1 && rem(S.Relax_iter, S.Printrestart_fq) == 0) + PrintRestart(S,transpose(reshape(X,3,[]))); + end + + i = i + 1; + S.Relax_iter = S.Relax_iter + 1; + end + + if (S.Printrestart == 1) + S.Relax_iter = S.Relax_iter - 1; + PrintRestart(S,transpose(reshape(X,3,[]))); + end +end + + + + + +function S = FIRE(S) +% @ brief Function to perform relaxation using FAST INERTIAL RELAXATION ENGINE method +% @ reference: "Structural Relaxation Made Simple (Bitzek et. al., 2006)" +%========================================================================================== + % Obtain atomic positions in cartesian coordinates and as a vector + if ~S.RestartFlag + %x_var = transpose(S.lat_uvec) * S.Atoms'; + x_var = coordinateTransformation(S, S.Atoms, 'noncart2cart_dis'); + x_var = reshape(x_var',[],1); + else + x_var = reshape(S.Atoms',[],1); + end + + % FIRE related variables : user modifiable + S.FIRE_dt = S.FIRE_dt * S.fs2atu; + FIRE_Mass = S.FIRE_mass * S.amu2au; + FIRE_Tol = S.TOL_RELAX; + Max_FIRE_Iter = S.max_relax_it; + dx_Max = S.FIRE_maxmov; + + % FIRE related variables : internal + fDec = 0.5; + fInc = 1.1; + nMin = 5; + alphaStart = 0.1; + fAlpha = 0.99; + dt_Max = 10.0 * S.FIRE_dt; + + % Do a static calculation first + %fprintf('\n\n Starting single shot static calculation: \n\n') + [x_var,force_fun,S] = electronicGroundStateAtomicForce(x_var,S); Force_var = -force_fun; + S.ForceCount = S.ForceCount + 1; + + % print atomic configuration in .geopt file + if (S.PrintRelaxout == 1 && ~S.RestartFlag) + PrintRelax(S,transpose(reshape(x_var,3,[]))); + end + + S.Relax_iter = S.Relax_iter + 1; + + if ~S.RestartFlag + S.FIRE_resetIter = 0; + S.FIRE_alpha = alphaStart; + S.FIRE_dtNow = S.FIRE_dt; + S.FIRE_vel = 0.0 * Force_var; % Set zero initial velocities + end + + err = max(abs(Force_var)); + FIRE_iter = S.Relax_iter; + iter = 1; + + while (iter < Max_FIRE_Iter && err > FIRE_Tol) + + % Verlet step + S.FIRE_vel = S.FIRE_vel + 0.5 * S.FIRE_dtNow * (Force_var/FIRE_Mass); + delta_x = S.FIRE_vel * S.FIRE_dtNow; + + % Apply a "trust region" + ind = (delta_x > dx_Max); + delta_x(ind) = dx_Max; + + ind = (delta_x < -dx_Max); + delta_x(ind) = -dx_Max; + + x_var = x_var + delta_x; + [x_var,force_fun,S] = electronicGroundStateAtomicForce(x_var,S); Force_var = -force_fun; + S.ForceCount = S.ForceCount + 1; + + S.FIRE_vel = S.FIRE_vel + 0.5 * S.FIRE_dtNow * (Force_var/FIRE_Mass); + + % Check power + P = dot(Force_var, S.FIRE_vel); + + if(P < 0.0) + + S.FIRE_vel = 0.0 * S.FIRE_vel; % Reset velosity to 0 + S.FIRE_resetIter = FIRE_iter; % S.FIRE_resetIter <-- iter # + S.FIRE_dtNow = S.FIRE_dtNow*fDec; % decrease dt + S.FIRE_alpha = alphaStart; % reset alpha to alpha_start + + elseif ((P >= 0.0) && (( FIRE_iter - S.FIRE_resetIter) > nMin)) + + S.FIRE_dtNow = min(S.FIRE_dtNow*fInc, dt_Max); % Update dt + S.FIRE_alpha = fAlpha*S.FIRE_alpha; % update alpha + + end + + % Adjust velocities + hatF = Force_var / norm(Force_var); % the unit vector + S.FIRE_vel = (1.0 - S.FIRE_alpha)*S.FIRE_vel + (S.FIRE_alpha * norm(S.FIRE_vel)) * hatF ; + + % print atomic configuration in .geopt file + if S.PrintRelaxout == 1 + PrintRelax(S,transpose(reshape(x_var,3,[]))); + end + % print relevant quantities needed for restart in .restart file + if (S.Printrestart == 1 && rem(S.Relax_iter, S.Printrestart_fq) == 0) + PrintRestart(S,transpose(reshape(x_var,3,[]))); + end + + err = max(abs(Force_var)); + + FIRE_iter = FIRE_iter + 1; + iter = iter + 1; + S.Relax_iter = S.Relax_iter + 1; + end + + if (S.Printrestart == 1) + S.Relax_iter = S.Relax_iter - 1; + PrintRestart(S,transpose(reshape(x_var,3,[]))); + end + +end + + + + +function [] = PrintRelax(S,atom_pos) +% @ brief Function to write relaxation output in .geopt file +%================================================================ + if S.Relax_iter == 1 + fileID = fopen(S.relaxfname,'w'); + else + fileID = fopen(S.relaxfname,'a'); + end + fprintf(fileID,':RELAXSTEP: %d\n',S.Relax_iter); + if (S.PrintAtomPosFlag == 1) + fprintf(fileID,':R:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', atom_pos'); + end + if (S.PrintForceFlag == 1) + fprintf(fileID,':F:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', S.force'); + end + fclose(fileID); +end + + + + +function [] = PrintRestart(S,atom_pos) +% brief Function to write relevant quantities needed for restart of relaxation +%================================================================================== + fileID = fopen(S.restartfname,'w'); + fprintf(fileID,':RELAXSTEP: %d\n',S.Relax_iter); + fprintf(fileID,':R:\n'); + fprintf(fileID, '%18.10E %18.10E %18.10E\n', atom_pos'); + + if (strcmp(S.RelaxMeth,'NLCG')) + % Print search direction + fprintf(fileID,':D:\n'); + fprintf(fileID,'%18.10E\n', S.NLCG_d); + elseif (strcmp(S.RelaxMeth,'LBFGS')) + fprintf(fileID,':ISFD: %d\n', S.LBFGS_ISFD); + fprintf(fileID,':ISRESET: %d\n', S.LBFGS_ISRESET); + fprintf(fileID,':STEP: %d\n', S.LBFGS_STEP); + fprintf(fileID,':DX:\n'); + DX = reshape(S.LBFGS_DELTAX,[],1); + fprintf(fileID,'%18.10E\n', DX); + fprintf(fileID,':DG:\n'); + DG = reshape(S.LBFGS_DELTAG,[],1); + fprintf(fileID,'%18.10E\n', DG); + fprintf(fileID,':IYS:\n'); + fprintf(fileID,'%18.10E\n', S.LBFGS_IYS); + fprintf(fileID,':FOLD:\n'); + fprintf(fileID,'%18.10E\n', S.LBFGS_FOLD); + fprintf(fileID,':RDISP:\n'); + fprintf(fileID,'%18.10E\n', S.LBFGS_ATOMDISP); + elseif(strcmp(S.RelaxMeth,'FIRE')) + fprintf(fileID,':FIRE_alpha: %18.10E\n', S.FIRE_alpha); + fprintf(fileID,':FIRE_dtNow: %18.10E\n', S.FIRE_dtNow); + fprintf(fileID,':FIRE_resetIter: %d\n', S.FIRE_resetIter); + fprintf(fileID,':FIRE_V:\n'); + fprintf(fileID,'%18.10E\n', S.FIRE_vel); + end + + fclose(fileID); +end + + + + +function S = RestartRelax(S) +% @ brief Function to read the .restart file of relaxation +%================================================================ + fprintf(' Reading .restart file ...\n'); + fid = fopen(S.restartfname,'r'); + if (fid == -1) + error('\n Cannot open file "%s"\n',S.restartfname); + end + + while(~feof(fid)) + C_inpt = textscan(fid,'%s',1,'delimiter',' ','MultipleDelimsAsOne',1); + str = char(C_inpt{:}); + if (strcmp(str,':RELAXSTEP:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.Relax_iter = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':R:')) + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:S.n_atm + C_param = textscan(fid,'%f %f %f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.Atoms(i,:) = cell2mat(C_param); + end + elseif (strcmp(str,':D:')) + S.NLCG_d = zeros(3*S.n_atm,1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:3*S.n_atm + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.NLCG_d(i) = C_param{1}; + end + elseif (strcmp(str,':ISFD:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.LBFGS_ISFD = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':ISRESET:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.LBFGS_ISRESET = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':STEP:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.LBFGS_STEP = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':DX:')) + S.LBFGS_DELTAX = zeros(3*S.n_atm,S.L_history); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for j = 1:S.L_history + for i = 1:3*S.n_atm + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.LBFGS_DELTAX(i,j) = C_param{1}; + end + end + elseif (strcmp(str,':DG:')) + S.LBFGS_DELTAG = zeros(3*S.n_atm,S.L_history); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for j = 1:S.L_history + for i = 1:3*S.n_atm + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.LBFGS_DELTAG(i,j) = C_param{1}; + end + end + elseif (strcmp(str,':IYS:')) + S.LBFGS_IYS = zeros(S.L_history,1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:S.L_history + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.LBFGS_IYS(i) = C_param{1}; + end + elseif (strcmp(str,':FOLD:')) + S.LBFGS_FOLD = zeros(3*S.n_atm,1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:3*S.n_atm + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.LBFGS_FOLD(i) = C_param{1}; + end + elseif (strcmp(str,':RDISP:')) + S.LBFGS_ATOMDISP = zeros(3*S.n_atm,1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:3*S.n_atm + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.LBFGS_ATOMDISP(i) = C_param{1}; + end + elseif (strcmp(str,':FIRE_alpha:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FIRE_alpha = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':FIRE_dtNow:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FIRE_dtNow = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':FIRE_resetIter:')) + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + S.FIRE_resetIter = C_param{1}; + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + elseif (strcmp(str,':FIRE_V:')) + S.FIRE_vel = zeros(3*S.n_atm,1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + for i = 1:3*S.n_atm + C_param = textscan(fid,'%f',1,'delimiter',' ','MultipleDelimsAsOne',1); + textscan(fid,'%s',1,'delimiter','\n','MultipleDelimsAsOne',0); % skip current line + S.FIRE_vel(i) = C_param{1}; + end + end + end + + fclose(fid); +end + + + + + + + + + + + + + + + diff --git a/src/scf.m b/src/scf.m new file mode 100644 index 00000000..eb3ffb71 --- /dev/null +++ b/src/scf.m @@ -0,0 +1,325 @@ +function [S] = scf(S) +% @brief SCF(S) implements the self consistent field calculation. +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +% + +fprintf('\n ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ \n'); +fprintf(' Starting SCF iteration...\n'); + +outfname = S.outfname; +fileID = fopen(outfname,'a'); +if (fileID == -1) + error('\n Cannot open file "%s"\n',outfname); +end +if(S.nspin == 1) + fprintf(fileID,'=====================================================================\n'); + fprintf(fileID,' Self Consistent Field (SCF#%d) \n',S.Relax_iter); + fprintf(fileID,'=====================================================================\n'); + fprintf(fileID,'Iteration Free Energy (Ha/atom) SCF Error Timing (sec)\n'); +else + fprintf(fileID,'========================================================================================\n'); + fprintf(fileID,' Self Consistent Field (SCF#%d) \n',S.Relax_iter); + fprintf(fileID,'========================================================================================\n'); + fprintf(fileID,'Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec)\n'); +end +fclose(fileID); + +% Electrostatic potential +S = poissonSolve(S, S.poisson_tol, 0); + +% Exchange-correlation potential +S = exchangeCorrelationPotential(S); + +% Effective potential +S.Veff = real(bsxfun(@plus,S.phi,S.Vxc)); + +% Initialize the mixing history vectors +S.X = zeros(S.N*S.nspin,S.MixingHistory); +S.F = zeros(S.N*S.nspin,S.MixingHistory); +S.mixing_hist_fkm1 = zeros(S.N*S.nspin,1); + +if S.nspin == 1 + if S.MixingVariable == 0 + S.mixing_hist_xkm1 = S.rho; + rho_temp = S.rho; + else + % for potential mixing, we store the mean-0 part only + if S.BC == 2 + Veff_mean = mean(S.Veff); + else + Veff_mean = 0.0; + end + S.mixing_hist_xkm1 = S.Veff - Veff_mean; + Veff_temp = S.Veff; + end +else + if S.MixingVariable == 0 + RHO_temp = vertcat(S.rho(:,2),S.rho(:,3)); + S.mixing_hist_xkm1 = RHO_temp; + rho_temp = S.rho; + else + VEFF_temp = vertcat(S.Veff(:,1),S.Veff(:,2)); + % for potential mixing, we store the mean-0 part only + VEFF_temp_mean = mean(VEFF_temp); + S.mixing_hist_xkm1 = VEFF_temp - VEFF_temp_mean; + Veff_temp = S.Veff; + end +end + +% update charges +% S.PosCharge = abs(dot(S.W, S.b)); +% S.NegCharge = -S.PosCharge + S.NetCharge; + +% Generate guess psi WARNING: psi is an internal matlab function +if(S.ForceCount == 1) + rng('default'); % Initialize random number generator + rng(1); % Specify the seed to be 1 + S.psi = rand(S.N,S.Nev,S.tnkpt*S.nspin)-0.5; + S.upper_bound_guess_vecs = zeros(S.N,S.tnkpt*S.nspin); + S.EigVal = zeros(S.Nev,S.tnkpt*S.nspin); +end +% S.EigVal = zeros(S.Nev,S.tnkpt*S.nspin); + + +% SCF LOOP +count = 1; +count_SCF = 1; +err = 100; +max_count_first_relax = S.rhoTrigger; +max_count_gen_relax = 1; +max_scf_iter = S.MAXIT_SCF; +min_scf_iter = S.MINIT_SCF; +if max_scf_iter < min_scf_iter + min_scf_iter = max_scf_iter; +end +S.lambda_f = 0.0; + +% Spectrum bounds and filter cutoff for Chebyshev filtering +bup = zeros(S.tnkpt*S.nspin,1); +a0 = zeros(S.tnkpt*S.nspin,1); +lambda_cutoff = zeros(S.tnkpt*S.nspin,1); + +% time for one scf +t_SCF = 0; + +% start scf loop +while (err > S.SCF_tol && count_SCF <= max_scf_iter || count_SCF <= min_scf_iter) + tic_cheb = tic; + if(count_SCF > 1) + fprintf(' ========================= \n'); + fprintf(' Relaxation iteration: %2d \n SCF iteration number: %2d \n',S.Relax_iter,count_SCF); + fprintf(' ========================= \n'); + else + fprintf(' ============================================= \n'); + fprintf(' Relaxation iteration: %2d\n SCF iteration number: 1, Chebyshev cycle: %d \n',S.Relax_iter,count); + fprintf(' ============================================= \n'); + end + + [S.upper_bound_guess_vecs,S.psi,S.EigVal,a0,bup,lambda_cutoff] = ... + eigSolver(S,count,S.upper_bound_guess_vecs,S.psi,S.EigVal,a0,bup,lambda_cutoff); + + % Solve for Fermi energy S.lambda_f and occupations + S = occupations(S); + + if (((S.ForceCount == 1) && (count >= max_count_first_relax)) ... + || ((S.ForceCount > 1) && (count >= max_count_gen_relax))) + % for density mixing, can estimate energy based on input rho and + % input veff, will recalculate energy once scf is converged + if S.MixingVariable == 0 + [S.Etotal,S.Eband,S.Exc,S.Exc_dc,S.Eelec_dc,S.Eent] = evaluateTotalEnergy(S); + end + + % Electron density + S = electronDensity(S); + + if S.MixingVariable == 1 + % update Veff before calculating the energy % + % Electrostatic potential + S = poissonSolve(S, S.poisson_tol, 1); + % Exchange-correlation potential + S = exchangeCorrelationPotential(S); + % Effective potential + S.Veff = real(bsxfun(@plus,S.phi,S.Vxc)); + % Calculate energy + [S.Etotal,S.Eband,S.Exc,S.Exc_dc,S.Eelec_dc,S.Eent] = evaluateTotalEnergy(S); + % Calculate Self Consistency Correction to energy + if S.nspin == 1 + S.Escc = sum((S.Veff-Veff_temp) .* S.rho .* S.W); + else + S.Escc = sum(sum((S.Veff-Veff_temp) .* S.rho(:,2:3),2) .* S.W); + end + fprintf(' Escc = %.8f\n', S.Escc); + S.Etotal = S.Etotal + S.Escc; + end + fprintf(' Etot = %.8f\n', S.Etotal); + fprintf(' Eatom = %.8f\n', S.Etotal/S.n_atm); + + % fprintf('\n Time for total energy calculation = %f s.',toc(t1)); + % fprintf('\n Total energy (Ha/atom): %1.9f \n',Etotal/S.n_atm) ; + S_Debug.relax(S.Relax_iter).fermi_energy(count_SCF,1) = S.lambda_f; + S_Debug.relax(S.Relax_iter).Etotal(count_SCF,1) = S.Etotal; + S_Debug.relax(S.Relax_iter).Eband(count_SCF,1) = S.Eband; + S_Debug.relax(S.Relax_iter).Exc(count_SCF,1) = S.Exc; + S_Debug.relax(S.Relax_iter).Exc_dc(count_SCF,1) = S.Exc_dc; + S_Debug.relax(S.Relax_iter).Eelec_dc(count_SCF,1) = S.Eelec_dc; + S_Debug.relax(S.Relax_iter).Eent(count_SCF,1) = S.Eent; + if S.MixingVariable == 1 + S_Debug.relax(S.Relax_iter).Escc(count_SCF,1) = S.Escc; + end + % Error in SCF fixed-point iteration + if S.nspin == 1 + if S.MixingVariable == 1 + err = (norm(S.Veff - Veff_temp))/(norm(S.Veff)); + else + err = (norm(S.rho - rho_temp))/(norm(S.rho)); + end + else + S.netM = dot(S.W,S.rho(:,2)) - dot(S.W,S.rho(:,3)); + fprintf('======================================\n'); + fprintf('Net magnetization in this iteration is: % .15f \n', S.netM); + fprintf('======================================\n'); + if S.MixingVariable == 1 + VEFF = vertcat(S.Veff(:,1), S.Veff(:,2)); + err = norm(VEFF - VEFF_temp)/norm(VEFF); + else + RHO = vertcat(S.rho(:,2), S.rho(:,3)); + err = norm(RHO - RHO_temp)/norm(RHO); + end + end + + fprintf(' Error in SCF iteration: %.4e \n',err) ; + + % Mixing to accelerate SCF convergence + if (err > S.SCF_tol || count_SCF < S.MINIT_SCF) + if S.nspin == 1 + if S.MixingVariable == 1 % potential mixing + % shift Veff and Veff_temp so they have mean 0 + if S.BC == 2 + Veff_mean = mean(S.Veff); Veff_temp_mean = mean(Veff_temp); + else + Veff_mean = 0; Veff_temp_mean = 0; + end + S.Veff = S.Veff - Veff_mean; + Veff_temp = Veff_temp - Veff_temp_mean; + % enter mixing + [S,S.Veff] = mixing(S,S.Veff,Veff_temp,count_SCF); + % shift the mean back + S.Veff = S.Veff + Veff_mean; % the new veff for next input + % note we add Veff_mean not Veff_temp_mean, since the one + % used for the next input is S.Veff + Veff_temp = S.Veff; + else % density mixing + [S, S.rho] = mixing(S,S.rho,rho_temp,count_SCF); + rho_temp = S.rho; + % at this point rho_temp = S.rho, i.e., new input density + % update Veff + S = poissonSolve(S, S.poisson_tol, 1); + + % Exchange-correlation potential + S = exchangeCorrelationPotential(S); + + % Effective potential + S.Veff = real(bsxfun(@plus,S.phi,S.Vxc)); + end + else + if S.MixingVariable == 1 % potential mixing + % shift Veff and Veff_temp so they have mean 0 + if S.BC == 2 + VEFF_mean = mean(VEFF); VEFF_temp_mean = mean(VEFF_temp); + else + VEFF_mean = 0; VEFF_temp_mean = 0; + end + VEFF = VEFF - VEFF_mean; + VEFF_temp = VEFF_temp - VEFF_temp_mean; + % enter mixing + [S,VEFF] = mixing(S,VEFF,VEFF_temp,count_SCF); + % shift the mean back + VEFF = VEFF + VEFF_mean; % the new veff for next input + % note we add Veff_mean not Veff_temp_mean, since the one + % used for the next input is S.Veff + S.Veff(:,1) = VEFF(1:S.N); + S.Veff(:,2) = VEFF(S.N+1:end); + Veff_temp = S.Veff; + VEFF_temp = VEFF; + else % density mixing + [S, RHO] = mixing(S,RHO,RHO_temp,count_SCF); + negrho_count = sum(RHO < 0); + if (negrho_count > 0) + fprintf('\nDensity got negative\n\n'); + RHO(RHO < 0) = 0; + end + + S.rho(:,2) = RHO(1:S.N); + S.rho(:,3) = RHO(S.N+1:end); + S.rho(:,1) = S.rho(:,2) + S.rho(:,3); + if (negrho_count > 0) + scal = (-S.NegCharge/dot(S.W,S.rho(:,1))); + S.rho = scal*S.rho; + end + rho_temp = S.rho; + RHO_temp = vertcat(rho_temp(:,2),rho_temp(:,3)); + % at this point rho_temp = S.rho, i.e., new input density + % update Veff + S = poissonSolve(S, S.poisson_tol, 1); + + % Exchange-correlation potential + S = exchangeCorrelationPotential(S); + + % Effective potential + S.Veff = real(bsxfun(@plus,S.phi,S.Vxc)); + end + end + end + + % write to output file + fileID = fopen(S.outfname,'a'); + if (fileID == -1) + error('\n Cannot open file "%s"\n',S.outfname); + end + if t_SCF == 0 + t_SCF = toc(tic_cheb); + end + + if S.nspin == 1 + fprintf(fileID,'%-6d %18.10E %.3E %.3f\n', ... + count_SCF, S.Etotal/S.n_atm, err, t_SCF); + else + fprintf(fileID,'%-6d %18.10E %11.4E %.3E %.3f\n', ... + count_SCF, S.Etotal/S.n_atm, S.netM, err, t_SCF); + end + t_SCF = 0; % reset SCF timer + fclose(fileID); + count_SCF = count_SCF + 1 ; + end + scf_runtime = toc(tic_cheb); + t_SCF = t_SCF + scf_runtime; % add chebyshev filtering time to SCF time + S_Debug.relax(S.Relax_iter).scf_runtime(count_SCF,1) = scf_runtime; + fprintf(' This SCF iteration took %.3f s.\n\n', scf_runtime); + count = count + 1; +end + +S_Debug.relax(S.Relax_iter).scf_flag = 0; % scf_flag being 0 means it's converged +if (count_SCF == max_scf_iter + 1) + disp(' SCF did not converge. Maximum iterations reached!') + S_Debug.relax(S.Relax_iter).scf_flag = 1; % scf_flag being 1 means it's not converged +end + +S_Debug.relax(S.Relax_iter).count_SCF = count_SCF - 1; +fprintf('\n Finished SCF iteration in %d steps!\n', (count_SCF - 1)); +fprintf(' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ \n'); + +% write to output file +fileID = fopen(S.outfname,'a'); +if (fileID == -1) + error('\n Cannot open file "%s"\n',S.outfname); +end +fprintf(fileID,'Total number of SCF: %-6d\n',count_SCF-1); +fclose(fileID); + +end + diff --git a/src/sphericalHarmonics.m b/src/sphericalHarmonics.m new file mode 100644 index 00000000..c5a884ca --- /dev/null +++ b/src/sphericalHarmonics.m @@ -0,0 +1,397 @@ +function Ylm = sphericalHarmonics(X,Y,Z,l,m,kind) +% @brief sphericalHarmonics(X,Y,Z,l,m,kind) calculates the sperical harmonics +% Ylm (real or complex) at the given positions (X,Y,Z) +% +% @param X The x coordinates of the positions +% @param Y The y coordinates of the positions +% @param Z The z coordinates of the positions +% @param l The azimuthal quantum number +% @param m The magnetic quantum number +% @param kind Optional arguments: 'real' - Compute real spherical harmonics +% 'complex' - Compute complex spherical harmonics +% +% @authors Qimen Xu +% Abhiraj Sharma +% Phanish Suryanarayana +% +% @copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech +%============================================================================================ + +szX = size(X); szY = size(Y); szZ = size(Z); +if ~isequal(szX,szY,szZ) + error('sphericalHarmonics(X,Y,Z,l,m,kind): dimensions of must match'); +end + +isInt = l - round(l); +if (isInt ~= 0)||(l < 0) + error('sphericalHarmonics(X,Y,Z,l,m,kind): must be a nonnegative integer'); +end + +isInt = m - round(m); +if (isInt ~= 0)||(m < -l)||(m > l) + error('sphericalHarmonics(X,Y,Z,l,m,kind): must be a integer between [-l,l]'); +end + +if strcmp(kind,'real') + isRealSH = true; +elseif strcmp(kind,'complex') + isRealSH = false; +else + error('sphericalHarmonics(X,Y,Z,l,m,kind): must be either ''real'' or ''complex'''); +end + +if (isRealSH) + Ylm = RealSphericalHarmonics(X,Y,Z,l,m); +else + Ylm = ComplexSphericalHarmonics(X,Y,Z,l,m); +end + +end + + + + +% ------------- Calculator for Real Spherical Harmonics +function Ylm = RealSphericalHarmonics(X,Y,Z,l,m) +% RealSphericalHarmonics calculates real spherical harmonics + +if (l > 6) + error('Only less than or equal to 6 supported.'); +end + +r = sqrt(X.^2 + Y.^2 + Z.^2) ; + +if (l == 0) + % l=0 + C00 = 0.282094791773878; % 0.5*sqrt(1/pi) + Ylm = C00 * ones(size(X)); +elseif (l == 1) + % l=1 + C1m1 = 0.488602511902920; % sqrt(3/(4*pi)) + C10 = 0.488602511902920; % sqrt(3/(4*pi)) + C1p1 = 0.488602511902920; % sqrt(3/(4*pi)) + if(m==-1) + Ylm = C1m1 * (Y ./ r); + elseif(m==0) + Ylm = C10 * (Z ./ r); + elseif(m==1) + Ylm = C1p1 * (X ./ r); + end +elseif(l == 2) + % l=2 + C2m2 = 1.092548430592079; % 0.5*sqrt(15/pi) + C2m1 = 1.092548430592079; % 0.5*sqrt(15/pi) + C20 = 0.315391565252520; % 0.25*sqrt(5/pi) + C2p1 = 1.092548430592079; % 0.5*sqrt(15/pi) + C2p2 = 0.546274215296040; % 0.25*sqrt(15/pi) + if(m==-2) + Ylm = C2m2*(X.*Y)./(r.*r); + elseif(m==-1) + Ylm = C2m1*(Y.*Z)./(r.*r); + elseif(m==0) + Ylm = C20*(-X.*X - Y.*Y + 2*Z.*Z)./(r.*r); + elseif(m==1) + Ylm = C2p1*(Z.*X)./(r.*r); + elseif(m==2) + Ylm = C2p2*(X.*X - Y.*Y)./(r.*r); + end +elseif(l == 3) + % l=3 + C3m3 = 0.590043589926644; % 0.25*sqrt(35/(2*pi)) + C3m2 = 2.890611442640554; % 0.5*sqrt(105/(pi)) + C3m1 = 0.457045799464466; % 0.25*sqrt(21/(2*pi)) + C30 = 0.373176332590115; % 0.25*sqrt(7/pi) + C3p1 = 0.457045799464466; % 0.25*sqrt(21/(2*pi)) + C3p2 = 1.445305721320277; % 0.25*sqrt(105/(pi)) + C3p3 = 0.590043589926644; % 0.25*sqrt(35/(2*pi)) + if(m==-3) + Ylm = C3m3*(3*X.*X - Y.*Y).*Y./(r.*r.*r); + elseif(m==-2) + Ylm = C3m2*(X.*Y.*Z)./(r.*r.*r); + elseif(m==-1) + Ylm = C3m1*Y.*(4*Z.*Z - X.*X - Y.*Y)./(r.*r.*r); + elseif(m==0) + Ylm = C30*Z.*(2*Z.*Z-3*X.*X-3*Y.*Y)./(r.*r.*r); + elseif(m==1) + Ylm = C3p1*X.*(4*Z.*Z - X.*X - Y.*Y)./(r.*r.*r); + elseif(m==2) + Ylm = C3p2*Z.*(X.*X - Y.*Y)./(r.*r.*r); + elseif(m==3) + Ylm = C3p3*X.*(X.*X-3*Y.*Y)./(r.*r.*r); + end +elseif(l == 4) + if(m==-4) + Ylm=(3.0/4.0)*sqrt(35.0/pi)*(X.*Y.*(X.*X-Y.*Y))./(r.^4); + elseif(m==-3) + Ylm=(3.0/4.0)*sqrt(35.0/(2.0*pi))*(3.0*X.*X-Y.*Y).*Y.*Z./(r.^4); + elseif(m==-2) + Ylm=(3.0/4.0)*sqrt(5.0/pi)*X.*Y.*(7.0*Z.*Z-r.*r)./(r.^4); + elseif(m==-1) + Ylm=(3.0/4.0)*sqrt(5.0/(2.0*pi))*Y.*Z.*(7.0*Z.*Z-3.0*r.*r)./(r.^4); + elseif(m==0) + Ylm=(3.0/16.0)*sqrt(1.0/pi)*(35.0*Z.^4-30.0*Z.*Z.*r.*r+3.0*r.^4)./(r.^4); + elseif(m==1) + Ylm=(3.0/4.0)*sqrt(5.0/(2.0*pi))*X.*Z.*(7.0*Z.*Z-3.0*r.*r)./(r.^4); + elseif(m==2) + Ylm=(3.0/8.0)*sqrt(5.0/(pi))*(X.*X-Y.*Y).*(7.0*Z.*Z-r.*r)./(r.^4); + elseif(m==3) + Ylm=(3.0/4.0)*sqrt(35.0/(2.0*pi))*(X.*X-3.0*Y.*Y).*X.*Z./(r.^4); + elseif(m==4) + Ylm=(3.0/16.0)*sqrt(35.0/pi)*(X.*X.*(X.*X-3.0*Y.*Y) - Y.*Y.*(3.0*X.*X-Y.*Y))./(r.^4); + end +elseif(l == 5) + p = sqrt(X.*X+Y.*Y); + if(m==-5) + Ylm = (3.0*sqrt(2*77/pi)/32.0)*(8.0*X.^4.*Y-4.0*X.*X.*Y.^3 + 4.0*Y.^5-3.0*Y.*p.^4)./(r.^5); + elseif(m==-4) + Ylm = (3.0/16.0)*sqrt(385.0/pi)*(4.0*X.^3.*Y - 4.0*X.*Y.^3).*Z./(r.^5); + elseif(m==-3) + Ylm = (sqrt(2.0*385.0/pi)/32.0)*(3.0*Y.*p.*p - 4.0*Y.^3).*(9*Z.*Z-r.*r)./(r.^5); + elseif(m==-2) + Ylm = (1.0/8.0)*sqrt(1155.0/pi)*2.0*X.*Y.*(3.0*Z.^3-Z.*r.*r)./(r.^5); + elseif(m==-1) + Ylm = (1.0/16.0)*sqrt(165.0/pi)*Y.*(21.0*Z.^4 - 14.0*r.*r.*Z.*Z+r.^4)./(r.^5); + elseif(m==0) + Ylm = (1.0/16.0)*sqrt(11.0/pi)*(63.0*Z.^5 -70.0*Z.^3.*r.*r + 15.0*Z.*r.^4)./(r.^5); + elseif(m==1) + Ylm = (1.0/16.0)*sqrt(165.0/pi)*X.*(21.0*Z.^4 - 14.0*r.*r.*Z.*Z+r.^4)./(r.^5); + elseif(m==2) + Ylm = (1.0/8.0)*sqrt(1155.0/pi)*(X.*X-Y.*Y).*(3.0*Z.^3 - r.*r.*Z)./(r.^5); + elseif(m==3) + Ylm = (sqrt(2.0*385.0/pi)/32.0)*(4.0*X.^3-3.0*p.*p.*X).*(9.0*Z.*Z-r.*r)./(r.^5); + elseif(m==4) + Ylm = (3.0/16.0)*sqrt(385.0/pi)*(4.0*(X.^4+Y.^4)-3.0*p.^4).*Z./(r.^5); + %Ylm = (3.0/16.0)*sqrt(385.0/pi)*(X.^4+Y.^4-6*X.^2.*Y.^2).*Z./(r.^5); + elseif(m==5) + Ylm = (3.0*sqrt(2.0)/32.0)*sqrt(77.0/pi)*(4.0*X.^5 + 8.0*X.*Y.^4 -4.0*X.^3.*Y.*Y -3.0*X.*p.^4)./(r.^5); + end +elseif(l == 6) + p = sqrt(X.*X+Y.*Y); + if(m==-6) + Ylm = (sqrt(2.0*3003.0/pi)/64.0)*(12.0*X.^5.*Y+12.0*X.*Y.^5 - 8.0*X.^3.*Y.^3-6.0*X.*Y.*p.^4)./(r.^6); + elseif(m==-5) + Ylm = (3.0/32.0)*sqrt(2.0*1001.0/pi)*(8.0*X.^4.*Y - 4.0*X.*X.*Y.^3 + 4.0*Y.^5 -3.0*Y.*p.^4).*Z./(r.^6); + elseif(m==-4) + Ylm = (3.0/32.0)*sqrt(91.0/pi)*(4.0*X.^3.*Y -4.0*X.*Y.^3).*(11.0*Z.*Z-r.*r)./(r.^6); + elseif(m==-3) + Ylm = (sqrt(2.0*1365.0/pi)/32.0)*(-4.0*Y.^3 + 3.0*Y.*p.*p).*(11.0*Z.^3 - 3.0*Z.*r.*r)./(r.^6); + elseif(m==-2) + Ylm = (sqrt(2.0*1365/pi)/64.0)*(2.0*X.*Y).*(33.0*Z.^4-18.0*Z.*Z.*r.*r + r.^4)./(r.^6); + elseif(m==-1) + Ylm = (sqrt(273.0/pi)/16.0)*Y.*(33.0*Z.^5-30.0*Z.^3.*r.*r +5.0*Z.*r.^4)./(r.^6); + elseif(m==0) + Ylm = (sqrt(13.0/pi)/32.0)*(231.0*Z.^6-315*Z.^4.*r.*r + 105.0*Z.*Z.*r.^4 -5.0*r.^6)./(r.^6); + elseif(m==1) + Ylm = (sqrt(273.0/pi)/16.0)*X.*(33.0*Z.^5-30.0*Z.^3.*r.*r +5*Z.*r.^4)./(r.^6); + elseif(m==2) + Ylm = (sqrt(2.0*1365/pi)/64.0)*(X.*X-Y.*Y).*(33.0*Z.^4 - 18.0*Z.*Z.*r.*r + r.^4)./(r.^6); + elseif(m==3) + Ylm = (sqrt(2.0*1365.0/pi)/32.0)*(4.0*X.^3 -3.0*X.*p.*p).*(11.0*Z.^3 - 3.0*Z.*r.*r)./(r.^6); + elseif(m==4) + Ylm = (3.0/32.0)*sqrt(91.0/pi)*(4.0*X.^4+4.0*Y.^4 -3.0*p.^4).*(11.0*Z.*Z -r.*r)./(r.^6); + elseif(m==5) + Ylm = (3.0/32.0)*sqrt(2.0*1001.0/pi)*(4.0*X.^5 + 8.0*X.*Y.^4-4.0*X.^3.*Y.*Y-3.0*X.*p.^4).*Z./(r.^6); + elseif(m==6) + Ylm = (sqrt(2.0*3003.0/pi)/64.0)*(4.0*X.^6-4.0*Y.^6 +12.0*X.*X.*Y.^4-12.0*X.^4.*Y.*Y + 3.0*Y.*Y.*p.^4-3.0*X.*X.*p.^4)./(r.^6); + end +else + error(' must be an integer between [0,6]'); +end + + +if (l > 0) + Ylm(abs(r) < 1e-10) = 0; +end + +end + + + +% ------------- Calculator for Complex Spherical Harmonics +function Ylm = ComplexSphericalHarmonics(X,Y,Z,l,m) +% ComplexSphericalHarmonics calculates complex spherical harmonics + + +%fprintf('In Complex spherical harmonics\n'); + +r = sqrt(X.*X + Y.*Y + Z.*Z); +iota = sqrt(-1); + +if l == 0 + + C00 = 0.282094791773878; % 0.5*sqrt(1/pi) + Ylm = C00*ones(size(X)); +elseif l == 1 +%fprintf('In Complex spherical harmonics with l = %d \n',l); + C11 = 0.345494149471335; % 0.5 * sqrt(3/(2*pi)) + C10 = 0.488602511902920; % sqrt(3/(4*pi)) + + if m==-1 + Ylm = C11 * ((X-iota*Y)./r); + elseif m==0 + Ylm = C10*(Z./r); + elseif m==1 + Ylm = -C11 * ((X+iota*Y)./r); + else + error('Error:incorrect l: %d,m: %d \n',l,m); + end +elseif l == 2 +%fprintf('In Complex spherical harmonics with l = %d \n',l); + C22 = 0.386274202023190; + C21 = 0.772548404046379; + C20 = 0.315391565252520; + + r2 = r.^2; + + if m==-2 + Ylm = C22 * ((X-iota*Y).^2)./r2; + elseif m==-1 + Ylm = C21 * ((X-iota*Y).*Z)./r2; + elseif m==0 + Ylm = C20 * (2*Z.*Z - X.*X - Y.*Y)./r2; + elseif m==1 + Ylm = -C21 * ((X+iota*Y).*Z)./r2; + elseif m==2 + Ylm = C22 * ((X+iota*Y).^2)./r2; + else + error('Error: incorrect l: %d, m: %d \n',l,m); + end +elseif l == 3 + C33 = 0.417223823632784; + C32 = 1.021985476433282; + C31 = 0.323180184114151; + C30 = 0.373176332590115; + + r3 = r.^3; + + if m==-3 + Ylm = C33 * ((X-iota*Y).^3)./r3; + elseif m==-2 + Ylm = C32 * (((X-iota*Y).^2).*Z)./r3; + elseif m==-1 + Ylm = C31 * (X-iota*Y).*(4*Z.*Z - X.*X - Y.*Y)./r3; + elseif m==0 + Ylm = C30 * Z.*(2*Z.*Z - 3*X.*X - 3*Y.*Y)./r3; + elseif m==1 + Ylm = -C31 * (X+iota*Y).*(4*Z.*Z - X.*X - Y.*Y)./r3; + elseif m==2 + Ylm = C32 * (((X+iota*Y).^2).*Z)./r3; + elseif m==3 + Ylm = -C33 * ((X+iota*Y).^3)./r3; + else + error('Error: incorrect l: %d, m: %d \n',l,m); + end +elseif l == 4 + C44 = 0.442532692444983; + C43 = 1.251671470898352; + C42 = 0.334523271778645; + C41 = 0.473087347878780; + C40 = 0.105785546915204; + + r4 = r.^4; + + if m==-4 + Ylm = C44 * ((X-iota*Y).^4)./r4; + elseif m==-3 + Ylm = C43 * (((X-iota*Y).^3).*Z)./r4; + elseif m==-2 + Ylm = C42 * (((X-iota*Y).^2).*(7*Z.^2 - r.^2))./r4; + elseif m==-1 + Ylm = C41 * ((X-iota*Y).*Z.*(7*Z.^2 - 3*r.^2))./r4; + elseif m==0 + Ylm = C40 * (35*Z.^4 - 30*(Z.^2).*(r.^2) + 3*r.^4)/r4; + elseif m==1 + Ylm = -C41 * ((X+iota*Y).*Z.*(7*Z.^2 - 3*r.^2))./r4; + elseif m==2 + Ylm = C42 * (((X+iota*Y).^2).*(7*Z.^2 - r.^2))./r4; + elseif m==3 + Ylm = -C43 * (((X+iota*Y).^3).*Z)./r4; + elseif m==4 + Ylm = C44 * ((X+iota*Y).^4)./r4; + else + error('Error: incorrect l: %d, m: %d \n',l,m); + end +elseif l == 5 + C55 = 0.464132203440858; + C54 = 1.467714898305751; + C53 = 0.345943719146840; + C52 = 1.694771183260899; + C51 = 0.320281648576215; + C50 = 0.116950322453424; + + r5 = r.^5; + + if m==-5 + Ylm = C55 * ((X-iota*Y).^5)./r5; + elseif m==-4 + Ylm = C54 * (((X-iota*Y).^4).*Z)./r5; + elseif m==-3 + Ylm = C53 * (((X-iota*Y).^3).*(9*Z.^2 - r.^2))./r5; + elseif m==-2 + Ylm = C52 * (((X-iota*Y).^2).*(3*Z.^3 - Z.*(r.^2)))./r5; + elseif m==-1 + Ylm = C51 * ((X-iota*Y).*(21*Z.^4 - 14*Z.*Z.*r.*r + r.^4))./r5; + elseif m==0 + Ylm = C50 * (63*Z.^5 - 70*(Z.^3).*(r.^2) + 15*Z.*(r.^4))./r5; + elseif m==1 + Ylm = -C51 * ((X+iota*Y).*(21*Z.^4 - 14*Z.*Z.*r.*r + r.^4))./r5; + elseif m==2 + Ylm = C52 * (((X+iota*Y).^2).*(3*Z.^3 - Z.*(r.^2)))./r5; + elseif m==3 + Ylm = -C53 * (((X+iota*Y).^3).*(9*Z.^2 - r.^2))./r5; + elseif m==4 + Ylm = C54 * (((X+iota*Y).^4).*Z)./r5; + elseif m==-5 + Ylm = -C55 * ((X+iota*Y).^5)./r5; + else + error('Error: incorrect l: %d, m: %d \n',l,m); + end +elseif l == 6 + C66 = 0.483084113580066; + C65 = 1.673452458100098; + C64 = 0.356781262853998; + C63 = 0.651390485867716; + C62 = 0.325695242933858; + C61 = 0.411975516301141; + C60 = 0.063569202267628; + + r6 = r.^6; + + if m==-6 + Ylm = C66 * ((X-iota*Y).^6)./r6; + elseif m==-5 + Ylm = C65 * (((X-iota*Y).^5).*Z)./r6; + elseif m==-4 + Ylm = C64 * (((X-iota*Y).^4).*(11*Z.^2 - r.^2))./r6; + elseif m==-3 + Ylm = C63 * (((X-iota*Y).^3).*(11*Z.^3 - 3*Z.*(r.^2)))./r6; + elseif m==-2 + Ylm = C62 * (((X-iota*Y).^2).*(33*Z.^4 - 18*(Z.^2).*(r.^2) + r.^4))./r6; + elseif m==-1 + Ylm = C61 * ((X-iota*Y).*(33*Z.^5 - 30*(Z.^3).*(r.^2) + 5*Z.*(r.^4)))./r6; + elseif m==0 + Ylm = C60 * (231*Z.^6 - 315*(Z.^4).*(r.^2) + 105*(Z.^2).*(r.^4) - 5*r6)./r6; + elseif m==1 + Ylm = -C61 * ((X+iota*Y).*(33*Z.^5 - 30*(Z.^3).*(r.^2) + 5*Z.*(r.^4)))./r6; + elseif m==2 + Ylm = C62 * (((X+iota*Y).^2).*(33*Z.^4 - 18*(Z.^2).*(r.^2) + r.^4))./r6; + elseif m==3 + Ylm = -C63 * (((X+iota*Y).^3).*(11*Z.^3 - 3*Z.*(r.^2)))./r6; + elseif m==4 + Ylm = C64 * (((X+iota*Y).^4).*(11*Z.^2 - r.^2))./r6; + elseif m==5 + Ylm = -C65 * (((X+iota*Y).^5).*Z)./r6; + elseif m==6 + Ylm = C66 * ((X+iota*Y).^6)./r6; + else + error('Error: incorrect l: %d, m: %d \n',l,m); + end +else + error('Only l=0,1,supported. Input l:%d\n',l); +end + +if l > 0 + Ylm(abs(r)<(1e-10))=0; +end + +end diff --git a/tests/BC/H2O_sheet/H.psp8 b/tests/BC/H2O_sheet/H.psp8 new file mode 100644 index 00000000..8cfcd218 --- /dev/null +++ b/tests/BC/H2O_sheet/H.psp8 @@ -0,0 +1,1859 @@ +H ONCVPSP-3.3.1 r_core= 1.15113 + 1.0000 1.0000 190128 zatom,zion,pspd + 8 2 0 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 0 0 0 0 nproj + 1 1 extension_switch + 0 -1.2539437611788E+00 -4.0727290034061E-01 + 1 0.0000000000000E+00 4.6168487866094E-08 -3.4318619543394E-08 + 2 1.0000000000000E-02 3.0205697226572E-02 1.2138998345020E-02 + 3 2.0000000000000E-02 6.1520920405994E-02 2.3897417609999E-02 + 4 3.0000000000000E-02 9.5025730951330E-02 3.4910538706878E-02 + 5 4.0000000000000E-02 1.3174187672572E-01 4.4844951510226E-02 + 6 5.0000000000000E-02 1.7260516197975E-01 5.3413190813061E-02 + 7 6.0000000000000E-02 2.1843961566096E-01 6.0387175148664E-02 + 8 7.0000000000000E-02 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1.0231119047851E-04 0.0000000000000E+00 + 591 5.9000000000000E+00 1.0064138487750E-04 1.0064613527999E-04 0.0000000000000E+00 + 592 5.9100000000000E+00 9.9003735996281E-05 9.9008418115630E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 9.7392971224773E-05 9.7397586040348E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 9.5808645202972E-05 9.5813193680135E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 9.4250320017889E-05 9.4254803108201E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 9.2717565077799E-05 9.2721983719215E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 9.1209956988643E-05 9.1214312105707E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.9727079432550E-05 8.9731371936586E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.8268523044768E-05 8.8272753834068E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.6833885307547E-05 8.6838055267556E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + H 1.00 0 1 3 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23366 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/BC/H2O_sheet/H2O_Nx_28.inpt b/tests/BC/H2O_sheet/H2O_Nx_28.inpt new file mode 100644 index 00000000..c082a088 --- /dev/null +++ b/tests/BC/H2O_sheet/H2O_Nx_28.inpt @@ -0,0 +1,19 @@ +# Test: H2O sheet in x,y plane # +CELL: 5.669178374980770 5.669178374980770 22.676713499923078 +FD_GRID: 28 28 112 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +#CHEB_DEGREE: 32 +#RHO_TRIGGER: 5 +EXCHANGE_CORRELATION: LDA_PZ +#MAXIT_SCF: 30 +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +TOL_PSEUDOCHARGE: 1e-8 +#TOL_POISSON: 1e-7 +NSTATES: 8 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/tests/BC/H2O_sheet/H2O_Nx_28.ion b/tests/BC/H2O_sheet/H2O_Nx_28.ion new file mode 100644 index 00000000..75d036e2 --- /dev/null +++ b/tests/BC/H2O_sheet/H2O_Nx_28.ion @@ -0,0 +1,29 @@ +#========================= +# 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: H # atom type +PSEUDO_POT: H.psp8 +N_TYPE_ATOM: 2 # number of atoms of this type +COORD: # coordinates follows + 4.265111864110533 2.834589187490385 12.445736259207782 + 1.404066510870237 2.834589187490385 12.445736259207782 + +ATOM_TYPE: O # atom type +PSEUDO_POT: O.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows + 2.834589187490385 2.834589187490385 11.338356749961539 + diff --git a/tests/BC/H2O_sheet/H2O_Nx_28.refout b/tests/BC/H2O_sheet/H2O_Nx_28.refout new file mode 100644 index 00000000..d65b920c --- /dev/null +++ b/tests/BC/H2O_sheet/H2O_Nx_28.refout @@ -0,0 +1,105 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:41:08 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 5.669178 5.669178 22.676713 +FD_GRID: 28 28 112 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 35 +NSTATES: 8 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/BC/H2O_sheet/H2O_Nx_28.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.202471 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/BC/H2O_sheet/H2O_Nx_28.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : H.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.68 6.68 6.68 +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : O.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 6.68 6.68 6.68 +Number of atoms of type 2 : 1 +Estimated total memory usage : 269.01 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.6231916849E+00 5.313E-01 3.077 +2 -5.6727655238E+00 1.008E-01 3.003 +3 -5.6741003009E+00 2.591E-02 2.959 +4 -5.6741757619E+00 3.185E-02 2.726 +5 -5.6742566340E+00 6.540E-03 2.703 +6 -5.6742638473E+00 1.094E-03 2.329 +7 -5.6742642641E+00 3.816E-03 2.329 +8 -5.6742649714E+00 8.866E-04 2.239 +9 -5.6742650100E+00 2.584E-04 2.094 +10 -5.6742650317E+00 3.233E-05 1.983 +11 -5.6742650293E+00 7.606E-06 1.854 +12 -5.6742650212E+00 2.944E-06 1.379 +13 -5.6742650102E+00 1.482E-06 1.262 +14 -5.6742650192E+00 4.900E-07 1.076 +Total number of SCF: 14 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.6742650192E+00 (Ha/atom) +Total free energy : -1.7022795057E+01 (Ha) +Band structure energy : -4.1002774979E+00 (Ha) +Exchange correlation energy : -4.1627063761E+00 (Ha) +Self and correction energy : -3.5341201837E+01 (Ha) +Entropy*kb*T : -9.8840325431E-11 (Ha) +Fermi level : -1.7067741068E-01 (Ha) +Average force : 1.8531933032E-02 (Ha/Bohr) +Maximum force : 2.2454697551E-02 (Ha/Bohr) +Time for force calculation : 0.735 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 36.436 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/BC/H2O_sheet/H2O_Nx_28.refstatic b/tests/BC/H2O_sheet/H2O_Nx_28.refstatic new file mode 100644 index 00000000..5234ad92 --- /dev/null +++ b/tests/BC/H2O_sheet/H2O_Nx_28.refstatic @@ -0,0 +1,11 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 4.2651118641 2.8345891875 12.4457362592 + 1.4040665109 2.8345891875 12.4457362592 + 2.8345891875 2.8345891875 11.3383567500 +Atomic forces (Ha/Bohr): + -0.0218097129 0.0000000020 -0.0053432021 + 0.0218097139 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0.0000000000000E+00 + 590 5.8900000000000E+00 4.9841214677044E-05 4.9846441281700E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 4.8849294294996E-05 4.8854422498474E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 4.7877400296114E-05 4.7882431980761E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 4.6925121786300E-05 4.6930058797768E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/BC/H2O_wire/H.psp8 b/tests/BC/H2O_wire/H.psp8 new file mode 100644 index 00000000..8cfcd218 --- /dev/null +++ b/tests/BC/H2O_wire/H.psp8 @@ -0,0 +1,1859 @@ +H ONCVPSP-3.3.1 r_core= 1.15113 + 1.0000 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5.9300000000000E+00 9.5808645202972E-05 9.5813193680135E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 9.4250320017889E-05 9.4254803108201E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 9.2717565077799E-05 9.2721983719215E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 9.1209956988643E-05 9.1214312105707E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.9727079432550E-05 8.9731371936586E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.8268523044768E-05 8.8272753834068E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.6833885307547E-05 8.6838055267556E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + H 1.00 0 1 3 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23366 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/BC/H2O_wire/H2O_wire.inpt b/tests/BC/H2O_wire/H2O_wire.inpt new file mode 100644 index 00000000..a011bd40 --- /dev/null +++ b/tests/BC/H2O_wire/H2O_wire.inpt @@ -0,0 +1,18 @@ +# Test: H2O wire in z direction # +CELL: 14.000000000000000 14.000000000000000 6.000000000000000 +FD_GRID: 70 70 30 +FD_ORDER: 12 +BC: D D P +#BOUNDARY_CONDITION: 4 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.003674932 +TOL_SCF: 1e-5 +NSTATES: 8 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +KPOINT_GRID: 1 1 2 + + + diff --git a/tests/BC/H2O_wire/H2O_wire.ion b/tests/BC/H2O_wire/H2O_wire.ion new file mode 100644 index 00000000..c2f692f7 --- /dev/null +++ b/tests/BC/H2O_wire/H2O_wire.ion @@ -0,0 +1,29 @@ +#========================= +# 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: H # atom type +PSEUDO_POT: H.psp8 +N_TYPE_ATOM: 2 # number of atoms of this type +COORD: # coordinates follows + 7.369126503082081 7.000000000000000 4.430522676620148 + 7.369126503082081 7.000000000000000 1.569477323379852 + +ATOM_TYPE: O # atom type +PSEUDO_POT: O.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows + 6.261746993835837 7.000000000000000 3.000000000000000 + diff --git a/tests/BC/H2O_wire/H2O_wire.refout b/tests/BC/H2O_wire/H2O_wire.refout new file mode 100644 index 00000000..f2f1e16e --- /dev/null +++ b/tests/BC/H2O_wire/H2O_wire.refout @@ -0,0 +1,101 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:45:02 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 14.000000 14.000000 6.000000 +FD_GRID: 70 70 30 +FD_ORDER: 12 +BOUNDARY_CONDITION: 4 +KPOINT_GRID: 1 1 2 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 35 +NSTATES: 8 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/BC/H2O_wire/H2O_wire.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.200000 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/BC/H2O_wire/H2O_wire.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : H.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.40 6.40 6.40 +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : O.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 6.40 6.40 6.40 +Number of atoms of type 2 : 1 +Estimated total memory usage : 459.21 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.6660098682E+00 2.595E-01 14.478 +2 -5.7024408766E+00 7.429E-02 6.053 +3 -5.7037594772E+00 1.935E-02 5.318 +4 -5.7038696681E+00 7.629E-03 5.497 +5 -5.7038973239E+00 4.619E-03 5.042 +6 -5.7039044999E+00 9.016E-04 5.235 +7 -5.7039045554E+00 1.211E-04 4.872 +8 -5.7039045609E+00 3.530E-05 4.500 +9 -5.7039045096E+00 2.927E-05 4.868 +10 -5.7039045220E+00 3.538E-06 4.313 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.7039045220E+00 (Ha/atom) +Total free energy : -1.7111713566E+01 (Ha) +Band structure energy : -4.2864617193E+00 (Ha) +Exchange correlation energy : -4.1163721578E+00 (Ha) +Self and correction energy : -3.5340948500E+01 (Ha) +Entropy*kb*T : -4.9204460696E-09 (Ha) +Fermi level : -1.1690019704E-01 (Ha) +Average force : 1.4160825352E-02 (Ha/Bohr) +Maximum force : 1.7693666301E-02 (Ha/Bohr) +Time for force calculation : 0.848 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 68.804 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/BC/H2O_wire/H2O_wire.refstatic b/tests/BC/H2O_wire/H2O_wire.refstatic new file mode 100644 index 00000000..f5b22299 --- /dev/null +++ b/tests/BC/H2O_wire/H2O_wire.refstatic @@ -0,0 +1,11 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 7.3691265031 7.0000000000 4.4305226766 + 7.3691265031 7.0000000000 1.5694773234 + 6.2617469938 7.0000000000 3.0000000000 +Atomic forces (Ha/Bohr): + 0.0088467916 0.0000006604 0.0086803334 + 0.0088468747 0.0000006824 -0.0086810969 + -0.0176936662 -0.0000013428 0.0000007635 diff --git a/tests/BC/H2O_wire/O.psp8 b/tests/BC/H2O_wire/O.psp8 new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/tests/BC/H2O_wire/O.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 1.29195 1.47310 + 8.0000 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5.5800000000000E+00 9.3232082511326E-05 9.3241532909089E-05 0.0000000000000E+00 + 560 5.5900000000000E+00 9.1358711949032E-05 9.1367982586287E-05 0.0000000000000E+00 + 561 5.6000000000000E+00 8.9523581835313E-05 8.9532676193916E-05 0.0000000000000E+00 + 562 5.6100000000000E+00 8.7725897557430E-05 8.7734819050322E-05 0.0000000000000E+00 + 563 5.6200000000000E+00 8.5964881370603E-05 8.5973633343213E-05 0.0000000000000E+00 + 564 5.6300000000000E+00 8.4239772013035E-05 8.4248357744648E-05 0.0000000000000E+00 + 565 5.6400000000000E+00 8.2549824340142E-05 8.2558247045243E-05 0.0000000000000E+00 + 566 5.6500000000000E+00 8.0894308981699E-05 8.0902571811281E-05 0.0000000000000E+00 + 567 5.6600000000000E+00 7.9272512000227E-05 7.9280618043080E-05 0.0000000000000E+00 + 568 5.6700000000000E+00 7.7683734557044E-05 7.7691686841015E-05 0.0000000000000E+00 + 569 5.6800000000000E+00 7.6127292569218E-05 7.6135094062439E-05 0.0000000000000E+00 + 570 5.6900000000000E+00 7.4602516441777E-05 7.4610170053878E-05 0.0000000000000E+00 + 571 5.7000000000000E+00 7.3108750706584E-05 7.3116259289871E-05 0.0000000000000E+00 + 572 5.7100000000000E+00 7.1645353729711E-05 7.1652720080326E-05 0.0000000000000E+00 + 573 5.7200000000000E+00 7.0211697413907E-05 7.0218924272960E-05 0.0000000000000E+00 + 574 5.7300000000000E+00 6.8807166906621E-05 6.8814256961300E-05 0.0000000000000E+00 + 575 5.7400000000000E+00 6.7431160312323E-05 6.7438116196978E-05 0.0000000000000E+00 + 576 5.7500000000000E+00 6.6083088406250E-05 6.6089912703463E-05 0.0000000000000E+00 + 577 5.7600000000000E+00 6.4762374399298E-05 6.4769069640919E-05 0.0000000000000E+00 + 578 5.7700000000000E+00 6.3468453628438E-05 6.3475022296613E-05 0.0000000000000E+00 + 579 5.7800000000000E+00 6.2200773309505E-05 6.2207217837667E-05 0.0000000000000E+00 + 580 5.7900000000000E+00 6.0958792281771E-05 6.0965115055628E-05 0.0000000000000E+00 + 581 5.8000000000000E+00 5.9741980758212E-05 5.9748184116696E-05 0.0000000000000E+00 + 582 5.8100000000000E+00 5.8549820077542E-05 5.8555906313755E-05 0.0000000000000E+00 + 583 5.8200000000000E+00 5.7381802465969E-05 5.7387773828099E-05 0.0000000000000E+00 + 584 5.8300000000000E+00 5.6237430827731E-05 5.6243289519954E-05 0.0000000000000E+00 + 585 5.8400000000000E+00 5.5116218484419E-05 5.5121966667781E-05 0.0000000000000E+00 + 586 5.8500000000000E+00 5.4017688962681E-05 5.4023328755962E-05 0.0000000000000E+00 + 587 5.8600000000000E+00 5.2941375775620E-05 5.2946909256178E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 5.1886822209025E-05 5.1892251413625E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 5.0853581108450E-05 5.0858908034079E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 4.9841214677044E-05 4.9846441281700E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 4.8849294294996E-05 4.8854422498474E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 4.7877400296114E-05 4.7882431980761E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 4.6925121786300E-05 4.6930058797768E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/IllustrativeExamples/Au_fcc/isolated/Au_iso.inpt b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.inpt new file mode 100644 index 00000000..66e21619 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.inpt @@ -0,0 +1,17 @@ +# Test: Au isolated atom # +CELL: 20.00 20.00 20.00 +FD_GRID: 67 67 67 +BOUNDARY_CONDITION: 1 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 20 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 0 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.ion b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.ion new file mode 100644 index 00000000..404d59ff --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.ion @@ -0,0 +1,18 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 1 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.5 0.5 0.5 + diff --git a/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refout b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refout new file mode 100644 index 00000000..c7fb42e4 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refout @@ -0,0 +1,95 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:25:15 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 20.000000 20.000000 20.000000 +FD_GRID: 67 67 67 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 20 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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_iso.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.298507 (Bohr) +Output printed to : Au_iso.out +Total number of atom types : 1 +Total number of atoms : 1 +Total number of electrons : 19 +Atom type 1 (valence electrons) : Au 19 +Pseudopotential : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.87 6.87 6.87 +Number of atoms of type 1 : 1 +Estimated total memory usage : 1.34 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3728297685E+02 1.045E-01 32.777 +2 -1.3731127691E+02 4.718E-02 20.145 +3 -1.3731365494E+02 2.867E-02 20.142 +4 -1.3731377468E+02 1.265E-02 18.682 +5 -1.3731379314E+02 2.091E-03 17.656 +6 -1.3731380010E+02 8.812E-04 16.832 +7 -1.3731380017E+02 2.664E-04 17.181 +8 -1.3731380023E+02 1.042E-04 15.632 +9 -1.3731380028E+02 3.758E-05 15.090 +10 -1.3731380028E+02 1.083E-05 15.340 +11 -1.3731380026E+02 3.529E-06 13.971 +12 -1.3731380027E+02 5.447E-07 13.588 +Total number of SCF: 12 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3731380027E+02 (Ha/atom) +Total free energy : -1.3731380027E+02 (Ha) +Band structure energy : -2.4093369437E+01 (Ha) +Exchange correlation energy : -1.2434111610E+01 (Ha) +Self and correction energy : -1.9038370885E+02 (Ha) +Entropy*kb*T : -1.3862943611E-03 (Ha) +Fermi level : -2.2383789175E-01 (Ha) +Average force : 0.0000000000E+00 (Ha/Bohr) +Maximum force : 0.0000000000E+00 (Ha/Bohr) +Time for force calculation : 1.699 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 252.732 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refstatic b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refstatic new file mode 100644 index 00000000..9616f547 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/isolated/Au_iso.refstatic @@ -0,0 +1,7 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.5000000000 0.5000000000 0.5000000000 +Atomic forces (Ha/Bohr): + 0.0000000000 0.0000000000 0.0000000000 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.inpt new file mode 100644 index 00000000..a2d11ef7 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.00 7.00 7.00 +FD_GRID: 23 23 23 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refout new file mode 100644 index 00000000..17b3dde1 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:31:47 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.000000 7.000000 7.000000 +FD_GRID: 23 23 23 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.00/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.304348 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.00/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.30 7.30 7.30 +Number of atoms of type 1 : 4 +Estimated total memory usage : 6.27 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3744169165E+02 7.176E-04 179.318 +2 -1.3744173846E+02 4.767E-04 64.553 +3 -1.3744174151E+02 6.526E-05 65.781 +4 -1.3744174147E+02 3.492E-05 63.900 +5 -1.3744174155E+02 1.187E-05 64.688 +6 -1.3744174151E+02 3.475E-06 63.098 +7 -1.3744174153E+02 4.487E-07 65.098 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3744174153E+02 (Ha/atom) +Total free energy : -5.4976696612E+02 (Ha) +Band structure energy : -3.7331078687E+01 (Ha) +Exchange correlation energy : -5.0952838353E+01 (Ha) +Self and correction energy : -7.6153585680E+02 (Ha) +Entropy*kb*T : -1.4833224536E-04 (Ha) +Fermi level : 7.3216795727E-01 (Ha) +Average force : 1.0605678341E-06 (Ha/Bohr) +Maximum force : 1.1616552180E-06 (Ha/Bohr) +Time for force calculation : 27.542 (sec) +Stress (GPa): + -107.3204551503 -0.0000286738 0.0001404321 + -0.0000286736 -107.3204487083 0.0000878054 + 0.0001404320 0.0000878050 -107.3204182234 +Pressure : 1.0732044069E+02 (GPa) +Maximum stress : 1.0732045515E+02 (GPa) +Time for stress calculation : 69.676 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 770.574 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refstatic new file mode 100644 index 00000000..99a53737 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.00/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000007357 -0.0000005415 -0.0000007177 + 0.0000005544 0.0000003374 0.0000007789 + -0.0000007219 0.0000002126 0.0000007590 + -0.0000005682 -0.0000000085 -0.0000008203 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.inpt new file mode 100644 index 00000000..aa3e4480 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.05 7.05 7.05 +FD_GRID: 24 24 24 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refout new file mode 100644 index 00000000..1df3250f --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:44:36 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.050000 7.050000 7.050000 +FD_GRID: 24 24 24 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.05/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.293750 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.05/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.05 7.05 7.05 +Number of atoms of type 1 : 4 +Estimated total memory usage : 7.12 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3744795255E+02 7.435E-04 209.576 +2 -1.3744800484E+02 4.923E-04 76.299 +3 -1.3744800825E+02 5.970E-05 75.178 +4 -1.3744800815E+02 3.528E-05 76.643 +5 -1.3744800828E+02 8.578E-06 74.443 +6 -1.3744800818E+02 1.926E-06 75.364 +7 -1.3744800826E+02 5.828E-07 74.924 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3744800826E+02 (Ha/atom) +Total free energy : -5.4979203303E+02 (Ha) +Band structure energy : -3.8584206633E+01 (Ha) +Exchange correlation energy : -5.0888138122E+01 (Ha) +Self and correction energy : -7.6153604567E+02 (Ha) +Entropy*kb*T : -1.5178020900E-04 (Ha) +Fermi level : 7.0957535096E-01 (Ha) +Average force : 2.2427370442E-06 (Ha/Bohr) +Maximum force : 2.6468277801E-06 (Ha/Bohr) +Time for force calculation : 31.715 (sec) +Stress (GPa): + -93.2419961810 -0.0000202407 0.0000076354 + -0.0000202410 -93.2419490605 0.0000004697 + 0.0000076352 0.0000004699 -93.2419840758 +Pressure : 9.3241976439E+01 (GPa) +Maximum stress : 9.3241996181E+01 (GPa) +Time for stress calculation : 80.195 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 869.810 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refstatic new file mode 100644 index 00000000..40f8c1ee --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.05/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000023610 -0.0000010133 -0.0000003281 + -0.0000022718 -0.0000012216 -0.0000005935 + -0.0000006158 0.0000014187 -0.0000008121 + 0.0000005267 0.0000008162 0.0000017337 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.inpt new file mode 100644 index 00000000..c0233010 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.10 7.10 7.10 +FD_GRID: 24 24 24 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refout new file mode 100644 index 00000000..b43db88f --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:06 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.100000 7.100000 7.100000 +FD_GRID: 24 24 24 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.10/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.295833 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.10/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.10 7.10 7.10 +Number of atoms of type 1 : 4 +Estimated total memory usage : 7.12 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3745347815E+02 7.799E-04 206.505 +2 -1.3745352940E+02 5.093E-04 75.042 +3 -1.3745353315E+02 6.789E-05 74.572 +4 -1.3745353316E+02 3.594E-05 75.424 +5 -1.3745353322E+02 1.703E-05 75.387 +6 -1.3745353317E+02 3.464E-06 75.712 +7 -1.3745353320E+02 5.705E-07 73.929 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3745353320E+02 (Ha/atom) +Total free energy : -5.4981413278E+02 (Ha) +Band structure energy : -3.9807191484E+01 (Ha) +Exchange correlation energy : -5.0825650726E+01 (Ha) +Self and correction energy : -7.6153591300E+02 (Ha) +Entropy*kb*T : -1.4265745033E-04 (Ha) +Fermi level : 6.8751029676E-01 (Ha) +Average force : 3.0488342405E-06 (Ha/Bohr) +Maximum force : 3.4298313012E-06 (Ha/Bohr) +Time for force calculation : 31.385 (sec) +Stress (GPa): + -80.3333137565 -0.0000231674 0.0000060263 + -0.0000231675 -80.3332741261 -0.0000043938 + 0.0000060263 -0.0000043938 -80.3333032073 +Pressure : 8.0333297030E+01 (GPa) +Maximum stress : 8.0333313756E+01 (GPa) +Time for stress calculation : 77.162 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 858.758 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refstatic new file mode 100644 index 00000000..4e1377d8 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.10/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000009066 0.0000004205 0.0000021940 + -0.0000016269 -0.0000016651 -0.0000025188 + 0.0000001361 0.0000017742 -0.0000026973 + 0.0000005842 -0.0000005295 0.0000030221 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.inpt new file mode 100644 index 00000000..ac0649e3 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.15 7.15 7.15 +FD_GRID: 24 24 24 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refout new file mode 100644 index 00000000..3f344873 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:13:25 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.150000 7.150000 7.150000 +FD_GRID: 24 24 24 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.15/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.297917 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.15/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.85 6.85 6.85 +Number of atoms of type 1 : 4 +Estimated total memory usage : 7.12 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3745831011E+02 8.185E-04 205.754 +2 -1.3745836059E+02 5.266E-04 74.054 +3 -1.3745836454E+02 8.622E-05 74.726 +4 -1.3745836469E+02 3.953E-05 73.811 +5 -1.3745836468E+02 1.909E-05 74.574 +6 -1.3745836468E+02 4.134E-06 74.658 +7 -1.3745836472E+02 5.965E-07 75.452 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3745836472E+02 (Ha/atom) +Total free energy : -5.4983345888E+02 (Ha) +Band structure energy : -4.1001687484E+01 (Ha) +Exchange correlation energy : -5.0765293474E+01 (Ha) +Self and correction energy : -7.6153576930E+02 (Ha) +Entropy*kb*T : -1.4662020080E-04 (Ha) +Fermi level : 6.6596064451E-01 (Ha) +Average force : 2.9745828529E-06 (Ha/Bohr) +Maximum force : 3.4763905566E-06 (Ha/Bohr) +Time for force calculation : 30.189 (sec) +Stress (GPa): + -68.5764947856 -0.0000245961 0.0000109451 + -0.0000245962 -68.5764564356 -0.0000087772 + 0.0000109450 -0.0000087775 -68.5764839822 +Pressure : 6.8576478401E+01 (GPa) +Maximum stress : 6.8576494786E+01 (GPa) +Time for stress calculation : 77.045 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 853.195 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refstatic new file mode 100644 index 00000000..ed82e272 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.15/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000005519 0.0000010201 0.0000020217 + -0.0000017591 -0.0000021310 -0.0000021094 + 0.0000004863 0.0000021835 -0.0000024042 + 0.0000007209 -0.0000010726 0.0000024919 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.inpt new file mode 100644 index 00000000..166e5d75 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.20 7.20 7.20 +FD_GRID: 24 24 24 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refout new file mode 100644 index 00000000..c6bcf2a2 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:27:38 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.200000 7.200000 7.200000 +FD_GRID: 24 24 24 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.20/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.300000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.20/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 +Number of atoms of type 1 : 4 +Estimated total memory usage : 7.12 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3746243029E+02 8.489E-04 200.723 +2 -1.3746251427E+02 5.439E-04 73.911 +3 -1.3746251881E+02 9.760E-05 73.387 +4 -1.3746251897E+02 4.477E-05 73.352 +5 -1.3746251898E+02 2.084E-05 71.857 +6 -1.3746251896E+02 5.380E-06 72.457 +7 -1.3746251901E+02 7.096E-07 71.629 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3746251901E+02 (Ha/atom) +Total free energy : -5.4985007605E+02 (Ha) +Band structure energy : -4.2164832997E+01 (Ha) +Exchange correlation energy : -5.0707465873E+01 (Ha) +Self and correction energy : -7.6153561006E+02 (Ha) +Entropy*kb*T : -1.5196852417E-04 (Ha) +Fermi level : 6.4505087859E-01 (Ha) +Average force : 4.3315044058E-06 (Ha/Bohr) +Maximum force : 5.4514202775E-06 (Ha/Bohr) +Time for force calculation : 31.339 (sec) +Stress (GPa): + -57.9297884621 -0.0000216991 0.0000276696 + -0.0000216994 -57.9297311365 -0.0000022295 + 0.0000276695 -0.0000022299 -57.9297741568 +Pressure : 5.7929764585E+01 (GPa) +Maximum stress : 5.7929788462E+01 (GPa) +Time for stress calculation : 76.863 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 837.163 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refstatic new file mode 100644 index 00000000..b8f59fe6 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.20/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000005381 0.0000021727 0.0000020716 + -0.0000037355 -0.0000035935 -0.0000016883 + 0.0000020332 0.0000036175 -0.0000026769 + 0.0000022404 -0.0000021966 0.0000022937 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.inpt new file mode 100644 index 00000000..03b54f78 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.25 7.25 7.25 +FD_GRID: 24 24 24 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refout new file mode 100644 index 00000000..2578101e --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:41:35 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.250000 7.250000 7.250000 +FD_GRID: 24 24 24 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.25/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.302083 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.25/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.55 7.55 7.55 +Number of atoms of type 1 : 4 +Estimated total memory usage : 7.12 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3746596908E+02 8.742E-04 200.450 +2 -1.3746605120E+02 5.594E-04 73.807 +3 -1.3746605605E+02 9.869E-05 72.929 +4 -1.3746605621E+02 4.629E-05 73.741 +5 -1.3746605622E+02 2.176E-05 74.302 +6 -1.3746605621E+02 5.466E-06 73.166 +7 -1.3746605625E+02 7.526E-07 72.221 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3746605625E+02 (Ha/atom) +Total free energy : -5.4986422502E+02 (Ha) +Band structure energy : -4.3297254260E+01 (Ha) +Exchange correlation energy : -5.0652208671E+01 (Ha) +Self and correction energy : -7.6153544133E+02 (Ha) +Entropy*kb*T : -1.5714885668E-04 (Ha) +Fermi level : 6.2476667580E-01 (Ha) +Average force : 4.4764482958E-06 (Ha/Bohr) +Maximum force : 5.7095954998E-06 (Ha/Bohr) +Time for force calculation : 30.852 (sec) +Stress (GPa): + -48.3004177162 -0.0000171308 0.0000294325 + -0.0000171310 -48.3003628677 -0.0000084988 + 0.0000294324 -0.0000084993 -48.3004060778 +Pressure : 4.8300395554E+01 (GPa) +Maximum stress : 4.8300417716E+01 (GPa) +Time for stress calculation : 78.012 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 841.053 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refstatic new file mode 100644 index 00000000..67f775ab --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.25/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000010499 0.0000024432 0.0000017158 + -0.0000041569 -0.0000037841 -0.0000010002 + 0.0000026233 0.0000037608 -0.0000023272 + 0.0000025834 -0.0000024198 0.0000016117 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.inpt new file mode 100644 index 00000000..8d4189c0 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.30 7.30 7.30 +FD_GRID: 24 24 24 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refout new file mode 100644 index 00000000..468b8ee8 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:55:36 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.300000 7.300000 7.300000 +FD_GRID: 24 24 24 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.30/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.304167 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.30/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.60 7.60 7.60 +Number of atoms of type 1 : 4 +Estimated total memory usage : 7.12 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3746895728E+02 9.010E-04 196.738 +2 -1.3746903765E+02 5.760E-04 73.279 +3 -1.3746904285E+02 9.979E-05 73.111 +4 -1.3746904299E+02 4.775E-05 73.439 +5 -1.3746904300E+02 2.273E-05 71.858 +6 -1.3746904300E+02 5.522E-06 72.615 +7 -1.3746904304E+02 7.988E-07 71.928 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3746904304E+02 (Ha/atom) +Total free energy : -5.4987617215E+02 (Ha) +Band structure energy : -4.4399987331E+01 (Ha) +Exchange correlation energy : -5.0599311261E+01 (Ha) +Self and correction energy : -7.6153529503E+02 (Ha) +Entropy*kb*T : -1.6200851326E-04 (Ha) +Fermi level : 6.0508502211E-01 (Ha) +Average force : 4.6742783296E-06 (Ha/Bohr) +Maximum force : 5.9495041356E-06 (Ha/Bohr) +Time for force calculation : 29.888 (sec) +Stress (GPa): + -39.6062132569 -0.0000154715 0.0000294500 + -0.0000154718 -39.6061641154 -0.0000224174 + 0.0000294497 -0.0000224178 -39.6062052429 +Pressure : 3.9606194205E+01 (GPa) +Maximum stress : 3.9606213257E+01 (GPa) +Time for stress calculation : 73.377 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 826.460 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refstatic new file mode 100644 index 00000000..94162899 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.30/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000015935 0.0000026063 0.0000014222 + -0.0000045252 -0.0000038445 -0.0000003725 + 0.0000032291 0.0000037797 -0.0000020883 + 0.0000028896 -0.0000025414 0.0000010386 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.inpt new file mode 100644 index 00000000..b110712f --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.35 7.35 7.35 +FD_GRID: 25 25 25 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refout new file mode 100644 index 00000000..1be772fa --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 23:09:23 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.350000 7.350000 7.350000 +FD_GRID: 25 25 25 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.35/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.294000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.35/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.35 7.35 7.35 +Number of atoms of type 1 : 4 +Estimated total memory usage : 8.05 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747138587E+02 9.163E-04 228.770 +2 -1.3747147557E+02 5.930E-04 83.590 +3 -1.3747148142E+02 9.554E-05 82.771 +4 -1.3747148140E+02 4.660E-05 83.165 +5 -1.3747148144E+02 2.334E-05 81.919 +6 -1.3747148138E+02 5.250E-06 82.183 +7 -1.3747148146E+02 9.857E-07 83.429 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747148146E+02 (Ha/atom) +Total free energy : -5.4988592586E+02 (Ha) +Band structure energy : -4.5474110422E+01 (Ha) +Exchange correlation energy : -5.0548715464E+01 (Ha) +Self and correction energy : -7.6153582249E+02 (Ha) +Entropy*kb*T : -1.6652704725E-04 (Ha) +Fermi level : 5.8598567566E-01 (Ha) +Average force : 8.7014557674E-06 (Ha/Bohr) +Maximum force : 1.0172790217E-05 (Ha/Bohr) +Time for force calculation : 34.186 (sec) +Stress (GPa): + -31.8402455247 -0.0000325931 -0.0000728431 + -0.0000325933 -31.8402727130 0.0001238014 + -0.0000728431 0.0001238015 -31.8402554223 +Pressure : 3.1840257887E+01 (GPa) +Maximum stress : 3.1840272713E+01 (GPa) +Time for stress calculation : 83.430 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 946.084 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refstatic new file mode 100644 index 00000000..2a7ed597 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.35/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000097725 -0.0000019510 0.0000020437 + -0.0000069115 -0.0000005554 -0.0000027836 + 0.0000085833 0.0000000737 -0.0000005696 + 0.0000081007 0.0000024326 0.0000013095 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.inpt new file mode 100644 index 00000000..ada4c79b --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.40 7.40 7.40 +FD_GRID: 25 25 25 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refout new file mode 100644 index 00000000..e80e85d3 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 23:25:09 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.400000 7.400000 7.400000 +FD_GRID: 25 25 25 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.40/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.296000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.40/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.10 7.10 7.10 +Number of atoms of type 1 : 4 +Estimated total memory usage : 8.05 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747337242E+02 9.380E-04 227.390 +2 -1.3747346059E+02 6.120E-04 83.681 +3 -1.3747346668E+02 9.977E-05 83.401 +4 -1.3747346664E+02 4.936E-05 84.957 +5 -1.3747346670E+02 1.729E-05 82.744 +6 -1.3747346667E+02 3.820E-06 82.918 +7 -1.3747346666E+02 1.072E-06 82.879 +8 -1.3747346669E+02 2.746E-07 82.930 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747346669E+02 (Ha/atom) +Total free energy : -5.4989386674E+02 (Ha) +Band structure energy : -4.6519886840E+01 (Ha) +Exchange correlation energy : -5.0500385194E+01 (Ha) +Self and correction energy : -7.6153577167E+02 (Ha) +Entropy*kb*T : -1.7078854808E-04 (Ha) +Fermi level : 5.6745082431E-01 (Ha) +Average force : 3.3008571218E-06 (Ha/Bohr) +Maximum force : 5.0420146803E-06 (Ha/Bohr) +Time for force calculation : 34.066 (sec) +Stress (GPa): + -24.7887295857 0.0000143003 0.0000244911 + 0.0000143003 -24.7887250328 -0.0000393257 + 0.0000244911 -0.0000393257 -24.7887280776 +Pressure : 2.4788727565E+01 (GPa) +Maximum stress : 2.4788729586E+01 (GPa) +Time for stress calculation : 80.932 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1026.856 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refstatic new file mode 100644 index 00000000..ba635c04 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.40/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000006185 0.0000010393 -0.0000000343 + -0.0000045370 0.0000019603 0.0000009975 + 0.0000021417 -0.0000013034 -0.0000021423 + 0.0000030138 -0.0000016961 0.0000011790 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.inpt new file mode 100644 index 00000000..dad68878 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.45 7.45 7.45 +FD_GRID: 25 25 25 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refout new file mode 100644 index 00000000..189f454d --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 23:42:16 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.450000 7.450000 7.450000 +FD_GRID: 25 25 25 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.45/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.298000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.45/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.85 6.85 6.85 +Number of atoms of type 1 : 4 +Estimated total memory usage : 8.05 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747491705E+02 9.723E-04 227.158 +2 -1.3747500408E+02 6.341E-04 83.404 +3 -1.3747501043E+02 1.169E-04 82.594 +4 -1.3747501053E+02 5.658E-05 82.389 +5 -1.3747501053E+02 2.206E-05 81.396 +6 -1.3747501051E+02 8.918E-06 81.369 +7 -1.3747501053E+02 1.059E-06 81.082 +8 -1.3747501048E+02 4.703E-07 81.415 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747501048E+02 (Ha/atom) +Total free energy : -5.4990004192E+02 (Ha) +Band structure energy : -4.7538380013E+01 (Ha) +Exchange correlation energy : -5.0454220523E+01 (Ha) +Self and correction energy : -7.6153571198E+02 (Ha) +Entropy*kb*T : -1.7504321177E-04 (Ha) +Fermi level : 5.4946180629E-01 (Ha) +Average force : 2.9756679508E-06 (Ha/Bohr) +Maximum force : 3.0488383752E-06 (Ha/Bohr) +Time for force calculation : 33.608 (sec) +Stress (GPa): + -18.4443154522 -0.0000158618 -0.0000210469 + -0.0000158618 -18.4443224850 0.0000243214 + -0.0000210469 0.0000243214 -18.4443189165 +Pressure : 1.8444318951E+01 (GPa) +Maximum stress : 1.8444322485E+01 (GPa) +Time for stress calculation : 81.087 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1017.082 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refstatic new file mode 100644 index 00000000..cdee01c0 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.45/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000028114 0.0000000221 -0.0000006031 + 0.0000029979 -0.0000001245 0.0000005407 + -0.0000029244 0.0000000789 0.0000007342 + -0.0000028849 0.0000000235 -0.0000006718 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.inpt new file mode 100644 index 00000000..61d7f9e6 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.50 7.50 7.50 +FD_GRID: 25 25 25 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refout new file mode 100644 index 00000000..a6074509 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 23:59:13 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.500000 7.500000 7.500000 +FD_GRID: 25 25 25 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.50/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.300000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.50/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 +Number of atoms of type 1 : 4 +Estimated total memory usage : 8.05 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747599802E+02 1.029E-03 217.947 +2 -1.3747614110E+02 6.605E-04 82.096 +3 -1.3747614844E+02 1.655E-04 80.866 +4 -1.3747614867E+02 7.456E-05 81.130 +5 -1.3747614867E+02 2.633E-05 80.174 +6 -1.3747614867E+02 1.246E-05 80.107 +7 -1.3747614865E+02 1.351E-06 79.108 +8 -1.3747614862E+02 5.514E-07 81.007 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747614862E+02 (Ha/atom) +Total free energy : -5.4990459448E+02 (Ha) +Band structure energy : -4.8530239423E+01 (Ha) +Exchange correlation energy : -5.0410143518E+01 (Ha) +Self and correction energy : -7.6153566187E+02 (Ha) +Entropy*kb*T : -1.7976367275E-04 (Ha) +Fermi level : 5.3200471894E-01 (Ha) +Average force : 4.2233333533E-06 (Ha/Bohr) +Maximum force : 4.3309692962E-06 (Ha/Bohr) +Time for force calculation : 34.000 (sec) +Stress (GPa): + -12.7630905810 -0.0000215191 -0.0000250168 + -0.0000215190 -12.7630974782 0.0000390759 + -0.0000250166 0.0000390758 -12.7630932279 +Pressure : 1.2763093762E+01 (GPa) +Maximum stress : 1.2763097478E+01 (GPa) +Time for stress calculation : 82.297 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 997.801 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refstatic new file mode 100644 index 00000000..1cbe8d9c --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.50/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000040337 -0.0000000585 -0.0000006192 + 0.0000042996 -0.0000000441 0.0000005181 + -0.0000042200 -0.0000000171 0.0000008325 + -0.0000041134 0.0000001197 -0.0000007313 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.inpt new file mode 100644 index 00000000..84c4d38a --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.55 7.55 7.55 +FD_GRID: 25 25 25 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refout new file mode 100644 index 00000000..7bef14ff --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 00:15:51 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.550000 7.550000 7.550000 +FD_GRID: 25 25 25 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.55/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.302000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.55/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.55 7.55 7.55 +Number of atoms of type 1 : 4 +Estimated total memory usage : 8.05 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747676408E+02 1.113E-03 220.127 +2 -1.3747690619E+02 6.904E-04 81.527 +3 -1.3747691397E+02 2.258E-04 80.423 +4 -1.3747691446E+02 9.423E-05 80.604 +5 -1.3747691450E+02 2.821E-05 80.051 +6 -1.3747691452E+02 1.291E-05 79.810 +7 -1.3747691449E+02 1.294E-06 78.404 +8 -1.3747691448E+02 5.512E-07 81.091 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747691448E+02 (Ha/atom) +Total free energy : -5.4990765793E+02 (Ha) +Band structure energy : -4.9496159525E+01 (Ha) +Exchange correlation energy : -5.0368077225E+01 (Ha) +Self and correction energy : -7.6153559760E+02 (Ha) +Entropy*kb*T : -1.8566588906E-04 (Ha) +Fermi level : 5.1506851185E-01 (Ha) +Average force : 3.3328768081E-06 (Ha/Bohr) +Maximum force : 3.4743610731E-06 (Ha/Bohr) +Time for force calculation : 33.281 (sec) +Stress (GPa): + -7.6711711279 -0.0000249955 -0.0000192686 + -0.0000249950 -7.6711709713 0.0000333983 + -0.0000192684 0.0000333981 -7.6711666761 +Pressure : 7.6711695918E+00 (GPa) +Maximum stress : 7.6711711279E+00 (GPa) +Time for stress calculation : 82.701 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 995.392 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refstatic new file mode 100644 index 00000000..a9f17173 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.55/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000031123 -0.0000001320 -0.0000004412 + 0.0000034597 0.0000000900 0.0000003054 + -0.0000033214 -0.0000001693 0.0000007166 + -0.0000032506 0.0000002112 -0.0000005808 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.inpt new file mode 100644 index 00000000..8dcfc9ea --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.60 7.60 7.60 +FD_GRID: 25 25 25 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refout new file mode 100644 index 00000000..49135e0e --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 00:32:26 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.600000 7.600000 7.600000 +FD_GRID: 25 25 25 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.60/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.304000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.60/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.30 7.30 7.30 +Number of atoms of type 1 : 4 +Estimated total memory usage : 8.05 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747718446E+02 1.245E-03 223.353 +2 -1.3747732770E+02 7.276E-04 82.492 +3 -1.3747733594E+02 2.802E-04 83.344 +4 -1.3747733682E+02 8.942E-05 82.756 +5 -1.3747733689E+02 2.993E-05 83.182 +6 -1.3747733691E+02 1.295E-05 81.153 +7 -1.3747733689E+02 1.344E-06 81.813 +8 -1.3747733686E+02 6.015E-07 80.313 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747733686E+02 (Ha/atom) +Total free energy : -5.4990934743E+02 (Ha) +Band structure energy : -5.0436737704E+01 (Ha) +Exchange correlation energy : -5.0327969965E+01 (Ha) +Self and correction energy : -7.6153554483E+02 (Ha) +Entropy*kb*T : -1.9351293364E-04 (Ha) +Fermi level : 4.9864973700E-01 (Ha) +Average force : 5.8606894544E-06 (Ha/Bohr) +Maximum force : 6.0141941763E-06 (Ha/Bohr) +Time for force calculation : 33.984 (sec) +Stress (GPa): + -3.1266580202 -0.0000235637 -0.0000132679 + -0.0000235631 -3.1266492795 0.0000124790 + -0.0000132677 0.0000124788 -3.1266496604 +Pressure : 3.1266523200E+00 (GPa) +Maximum stress : 3.1266580202E+00 (GPa) +Time for stress calculation : 80.118 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1013.906 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refstatic new file mode 100644 index 00000000..389dafe4 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.60/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000059102 -0.0000006003 -0.0000009377 + 0.0000056410 0.0000005425 0.0000010131 + -0.0000058008 -0.0000004578 0.0000006407 + -0.0000057504 0.0000005156 -0.0000007161 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.inpt new file mode 100644 index 00000000..7fd2e460 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.65 7.65 7.65 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refout new file mode 100644 index 00000000..31b658ce --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 00:49:20 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.650000 7.650000 7.650000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.65/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.294231 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.65/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.06 7.06 7.06 +Number of atoms of type 1 : 4 +Estimated total memory usage : 9.06 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747720258E+02 1.434E-03 253.947 +2 -1.3747736839E+02 7.736E-04 94.097 +3 -1.3747737755E+02 3.308E-04 91.649 +4 -1.3747737882E+02 7.942E-05 94.414 +5 -1.3747737897E+02 3.154E-05 92.392 +6 -1.3747737901E+02 8.507E-06 94.738 +7 -1.3747737903E+02 1.201E-06 90.387 +8 -1.3747737898E+02 5.713E-07 91.918 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747737898E+02 (Ha/atom) +Total free energy : -5.4990951593E+02 (Ha) +Band structure energy : -5.1353496237E+01 (Ha) +Exchange correlation energy : -5.0289597520E+01 (Ha) +Self and correction energy : -7.6153570050E+02 (Ha) +Entropy*kb*T : -2.0362633013E-04 (Ha) +Fermi level : 4.8275109909E-01 (Ha) +Average force : 1.9545759477E-06 (Ha/Bohr) +Maximum force : 2.0586093835E-06 (Ha/Bohr) +Time for force calculation : 37.352 (sec) +Stress (GPa): + 0.8516172525 -0.0000230749 -0.0000366913 + -0.0000230746 0.8516451236 -0.0000463186 + -0.0000366914 -0.0000463187 0.8516509118 +Pressure : -8.5163776265E-01 (GPa) +Maximum stress : 8.5165091184E-01 (GPa) +Time for stress calculation : 92.472 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1142.604 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refstatic new file mode 100644 index 00000000..e15913a5 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.65/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000000065 -0.0000007910 0.0000019006 + 0.0000000974 0.0000007505 -0.0000017512 + -0.0000000628 -0.0000006970 -0.0000018608 + -0.0000000281 0.0000007375 0.0000017115 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.inpt new file mode 100644 index 00000000..eb86d077 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.70 7.70 7.70 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refout new file mode 100644 index 00000000..96cafdf9 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 01:08:23 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.700000 7.700000 7.700000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.70/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.296154 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.70/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.40 7.40 7.40 +Number of atoms of type 1 : 4 +Estimated total memory usage : 9.06 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747699621E+02 1.639E-03 255.057 +2 -1.3747716740E+02 8.223E-04 95.143 +3 -1.3747717734E+02 3.667E-04 93.228 +4 -1.3747717897E+02 7.402E-05 94.917 +5 -1.3747717914E+02 3.316E-05 90.422 +6 -1.3747717916E+02 7.932E-06 92.053 +7 -1.3747717920E+02 1.256E-06 90.893 +8 -1.3747717916E+02 5.883E-07 94.076 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747717916E+02 (Ha/atom) +Total free energy : -5.4990871664E+02 (Ha) +Band structure energy : -5.2244674250E+01 (Ha) +Exchange correlation energy : -5.0253291492E+01 (Ha) +Self and correction energy : -7.6153557715E+02 (Ha) +Entropy*kb*T : -2.1551667043E-04 (Ha) +Fermi level : 4.6740918176E-01 (Ha) +Average force : 2.2324569637E-06 (Ha/Bohr) +Maximum force : 2.4475859439E-06 (Ha/Bohr) +Time for force calculation : 36.929 (sec) +Stress (GPa): + 4.4296714008 -0.0000235165 -0.0000360047 + -0.0000235162 4.4297037616 -0.0000317487 + -0.0000360047 -0.0000317488 4.4297108079 +Pressure : -4.4296953234E+00 (GPa) +Maximum stress : 4.4297108079E+00 (GPa) +Time for stress calculation : 92.195 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1144.410 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refstatic new file mode 100644 index 00000000..a883ec3d --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.70/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000000256 -0.0000006893 0.0000018400 + -0.0000002847 0.0000008012 -0.0000020835 + 0.0000001755 -0.0000009088 -0.0000020693 + 0.0000000836 0.0000007969 0.0000023127 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.inpt new file mode 100644 index 00000000..e1c89463 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.75 7.75 7.75 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refout new file mode 100644 index 00000000..a9f54fbe --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 01:27:27 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.750000 7.750000 7.750000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.75/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.298077 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.75/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.86 6.86 6.86 +Number of atoms of type 1 : 4 +Estimated total memory usage : 9.06 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747653878E+02 1.913E-03 249.200 +2 -1.3747672093E+02 8.786E-04 95.742 +3 -1.3747673191E+02 4.017E-04 94.884 +4 -1.3747673404E+02 6.563E-05 95.334 +5 -1.3747673413E+02 3.472E-05 92.425 +6 -1.3747673407E+02 6.718E-06 93.414 +7 -1.3747673420E+02 1.294E-06 92.907 +8 -1.3747673416E+02 5.842E-07 93.982 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747673416E+02 (Ha/atom) +Total free energy : -5.4990693663E+02 (Ha) +Band structure energy : -5.3110680757E+01 (Ha) +Exchange correlation energy : -5.0218966267E+01 (Ha) +Self and correction energy : -7.6153544194E+02 (Ha) +Entropy*kb*T : -2.2651047615E-04 (Ha) +Fermi level : 4.5269987761E-01 (Ha) +Average force : 2.5276164491E-06 (Ha/Bohr) +Maximum force : 3.2362761200E-06 (Ha/Bohr) +Time for force calculation : 37.280 (sec) +Stress (GPa): + 7.5683903066 -0.0000199334 -0.0000266388 + -0.0000199331 7.5684213512 -0.0000193025 + -0.0000266389 -0.0000193026 7.5684286298 +Pressure : -7.5684134292E+00 (GPa) +Maximum stress : 7.5684286298E+00 (GPa) +Time for stress calculation : 91.828 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1149.409 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refstatic new file mode 100644 index 00000000..70efa7ad --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.75/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000002149 -0.0000004124 0.0000015562 + -0.0000008289 0.0000007259 -0.0000024876 + 0.0000004650 -0.0000011997 -0.0000021776 + 0.0000001490 0.0000008862 0.0000031090 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.inpt new file mode 100644 index 00000000..27d9c743 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.80 7.80 7.80 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refout new file mode 100644 index 00000000..25d162f3 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 01:46:37 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.800000 7.800000 7.800000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.80/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.300000 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.80/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 +Number of atoms of type 1 : 4 +Estimated total memory usage : 9.06 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747573823E+02 2.336E-03 245.136 +2 -1.3747603542E+02 9.636E-04 91.204 +3 -1.3747604931E+02 4.368E-04 89.984 +4 -1.3747605190E+02 6.740E-05 89.960 +5 -1.3747605196E+02 3.634E-05 89.157 +6 -1.3747605204E+02 8.677E-06 91.405 +7 -1.3747605207E+02 1.481E-06 89.351 +8 -1.3747605201E+02 6.467E-07 90.388 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747605201E+02 (Ha/atom) +Total free energy : -5.4990420804E+02 (Ha) +Band structure energy : -5.3950077194E+01 (Ha) +Exchange correlation energy : -5.0186861607E+01 (Ha) +Self and correction energy : -7.6153528649E+02 (Ha) +Entropy*kb*T : -2.1976783964E-04 (Ha) +Fermi level : 4.3880440963E-01 (Ha) +Average force : 2.6088558451E-06 (Ha/Bohr) +Maximum force : 3.4376954949E-06 (Ha/Bohr) +Time for force calculation : 36.165 (sec) +Stress (GPa): + 10.2783184551 -0.0000278514 -0.0000289459 + -0.0000278510 10.2783572476 -0.0000214176 + -0.0000289460 -0.0000214177 10.2783703261 +Pressure : -1.0278348676E+01 (GPa) +Maximum stress : 1.0278370326E+01 (GPa) +Time for stress calculation : 88.558 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1108.313 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refstatic new file mode 100644 index 00000000..8678edf9 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.80/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000001410 -0.0000000747 0.0000015669 + -0.0000009832 0.0000004042 -0.0000025818 + 0.0000006034 -0.0000010385 -0.0000023404 + 0.0000002387 0.0000007091 0.0000033553 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.inpt new file mode 100644 index 00000000..8aaab1bc --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.85 7.85 7.85 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refout new file mode 100644 index 00000000..4c055704 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 02:05:05 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.850000 7.850000 7.850000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.85/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.301923 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.85/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.25 7.25 7.25 +Number of atoms of type 1 : 4 +Estimated total memory usage : 9.06 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747482154E+02 2.753E-03 245.319 +2 -1.3747514375E+02 1.054E-03 91.930 +3 -1.3747515995E+02 4.598E-04 89.357 +4 -1.3747516290E+02 6.406E-05 91.988 +5 -1.3747516290E+02 3.691E-05 89.531 +6 -1.3747516297E+02 8.439E-06 91.532 +7 -1.3747516298E+02 1.537E-06 88.107 +8 -1.3747516297E+02 6.637E-07 91.293 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747516297E+02 (Ha/atom) +Total free energy : -5.4990065187E+02 (Ha) +Band structure energy : -5.4766293549E+01 (Ha) +Exchange correlation energy : -5.0156576209E+01 (Ha) +Self and correction energy : -7.6153510874E+02 (Ha) +Entropy*kb*T : -1.8301583844E-04 (Ha) +Fermi level : 4.2580639580E-01 (Ha) +Average force : 2.6319064688E-06 (Ha/Bohr) +Maximum force : 3.7001726412E-06 (Ha/Bohr) +Time for force calculation : 36.987 (sec) +Stress (GPa): + 12.6436889160 -0.0000237556 -0.0000203276 + -0.0000237553 12.6437195550 -0.0000175371 + -0.0000203276 -0.0000175373 12.6437339523 +Pressure : -1.2643714141E+01 (GPa) +Maximum stress : 1.2643733952E+01 (GPa) +Time for stress calculation : 89.987 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1114.944 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refstatic new file mode 100644 index 00000000..83cf03b8 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.85/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000001344 0.0000001250 0.0000012697 + -0.0000012125 0.0000002121 -0.0000026198 + 0.0000008041 -0.0000011460 -0.0000022501 + 0.0000002740 0.0000008090 0.0000036002 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.inpt new file mode 100644 index 00000000..4ed8cfc3 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.90 7.90 7.90 +FD_GRID: 26 26 26 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refout new file mode 100644 index 00000000..04ad8fd8 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 02:23:40 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.900000 7.900000 7.900000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.90/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.303846 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.90/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.60 7.60 7.60 +Number of atoms of type 1 : 4 +Estimated total memory usage : 9.06 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747372812E+02 3.157E-03 242.296 +2 -1.3747407981E+02 1.141E-03 91.599 +3 -1.3747409834E+02 4.817E-04 89.332 +4 -1.3747410167E+02 6.630E-05 90.947 +5 -1.3747410161E+02 3.833E-05 89.121 +6 -1.3747410162E+02 7.307E-06 90.100 +7 -1.3747410169E+02 1.471E-06 87.693 +8 -1.3747410166E+02 6.430E-07 90.697 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747410166E+02 (Ha/atom) +Total free energy : -5.4989640664E+02 (Ha) +Band structure energy : -5.5563976459E+01 (Ha) +Exchange correlation energy : -5.0127372245E+01 (Ha) +Self and correction energy : -7.6153496951E+02 (Ha) +Entropy*kb*T : -1.5236107776E-04 (Ha) +Fermi level : 4.1355603128E-01 (Ha) +Average force : 2.6584729169E-06 (Ha/Bohr) +Maximum force : 3.8861018911E-06 (Ha/Bohr) +Time for force calculation : 36.163 (sec) +Stress (GPa): + 14.7386055066 -0.0000226841 -0.0000169439 + -0.0000226838 14.7386365260 -0.0000129437 + -0.0000169440 -0.0000129439 14.7386547637 +Pressure : -1.4738632265E+01 (GPa) +Maximum stress : 1.4738654764E+01 (GPa) +Time for stress calculation : 90.047 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1106.123 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refstatic new file mode 100644 index 00000000..8dfaa813 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.90/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000000515 0.0000002500 0.0000010800 + -0.0000013221 0.0000000188 -0.0000026627 + 0.0000009652 -0.0000011915 -0.0000021799 + 0.0000003053 0.0000009227 0.0000037626 diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.inpt new file mode 100644 index 00000000..9a75c210 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 7.95 7.95 7.95 +FD_GRID: 27 27 27 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refout new file mode 100644 index 00000000..c34fa2c9 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 02:42:06 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.950000 7.950000 7.950000 +FD_GRID: 27 27 27 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat7.95/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.294444 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat7.95/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.36 7.36 7.36 +Number of atoms of type 1 : 4 +Estimated total memory usage : 10.14 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747243495E+02 3.666E-03 277.369 +2 -1.3747283099E+02 1.229E-03 105.013 +3 -1.3747285194E+02 5.094E-04 103.099 +4 -1.3747285568E+02 9.511E-05 102.985 +5 -1.3747285562E+02 4.195E-05 100.087 +6 -1.3747285566E+02 9.559E-06 101.929 +7 -1.3747285569E+02 1.561E-06 100.245 +8 -1.3747285566E+02 6.997E-07 102.764 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747285566E+02 (Ha/atom) +Total free energy : -5.4989142264E+02 (Ha) +Band structure energy : -5.6341194852E+01 (Ha) +Exchange correlation energy : -5.0099600586E+01 (Ha) +Self and correction energy : -7.6153547992E+02 (Ha) +Entropy*kb*T : -1.6045215861E-04 (Ha) +Fermi level : 4.0172829805E-01 (Ha) +Average force : 5.1405471369E-06 (Ha/Bohr) +Maximum force : 6.9137215243E-06 (Ha/Bohr) +Time for force calculation : 41.451 (sec) +Stress (GPa): + 16.4969839903 -0.0000102366 -0.0000149906 + -0.0000102368 16.4969768325 -0.0000218737 + -0.0000149903 -0.0000218735 16.4969603208 +Pressure : -1.6496973715E+01 (GPa) +Maximum stress : 1.6496983990E+01 (GPa) +Time for stress calculation : 100.703 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1272.379 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refstatic new file mode 100644 index 00000000..9f551d06 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat7.95/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000046383 -0.0000016397 0.0000007121 + -0.0000042609 0.0000004134 -0.0000010072 + 0.0000029373 0.0000003465 -0.0000030933 + 0.0000059619 0.0000008798 0.0000033884 diff --git a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.inpt b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.inpt new file mode 100644 index 00000000..33ada74e --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.inpt @@ -0,0 +1,18 @@ +# Test: Au mesh conv # +CELL: 8.00 8.00 8.00 +FD_GRID: 27 27 27 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +CALC_STRESS: 1 + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.ion b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.ion new file mode 100644 index 00000000..9f81ce27 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.ion @@ -0,0 +1,21 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +PSEUDO_POT: ../psp/Au.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +0.5 0.5 0.0 + diff --git a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refout b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refout new file mode 100644 index 00000000..f348f9b9 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 03:03:19 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 8.000000 8.000000 8.000000 +FD_GRID: 27 27 27 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 7 7 7 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: lat8.00/Au_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.296296 (Bohr) +Number of symmetry adapted k-points: 172 +Output printed to : lat8.00/Au_fcc.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 : ../psp/Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.11 7.11 7.11 +Number of atoms of type 1 : 4 +Estimated total memory usage : 10.14 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3747099436E+02 4.244E-03 277.951 +2 -1.3747145481E+02 1.336E-03 104.243 +3 -1.3747147907E+02 5.377E-04 101.914 +4 -1.3747148303E+02 1.508E-04 103.865 +5 -1.3747148318E+02 4.487E-05 100.326 +6 -1.3747148324E+02 1.254E-05 102.298 +7 -1.3747148324E+02 1.800E-06 100.339 +8 -1.3747148321E+02 7.948E-07 103.150 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3747148321E+02 (Ha/atom) +Total free energy : -5.4988593283E+02 (Ha) +Band structure energy : -5.7093739935E+01 (Ha) +Exchange correlation energy : -5.0073870796E+01 (Ha) +Self and correction energy : -7.6153542017E+02 (Ha) +Entropy*kb*T : -1.8182855230E-04 (Ha) +Fermi level : 3.8997784557E-01 (Ha) +Average force : 4.0072061131E-06 (Ha/Bohr) +Maximum force : 5.2582423352E-06 (Ha/Bohr) +Time for force calculation : 40.356 (sec) +Stress (GPa): + 17.9924017009 -0.0000233632 -0.0000446421 + -0.0000233634 17.9923771468 -0.0000440224 + -0.0000446415 -0.0000440223 17.9923731140 +Pressure : -1.7992383987E+01 (GPa) +Maximum stress : 1.7992401701E+01 (GPa) +Time for stress calculation : 99.533 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1272.808 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refstatic b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refstatic new file mode 100644 index 00000000..9bb90b16 --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/lat8.00/Au_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.5000000000 0.5000000000 0.0000000000 +Atomic forces (Ha/Bohr): + -0.0000037612 -0.0000015548 0.0000005605 + -0.0000033442 0.0000005061 -0.0000004260 + 0.0000023800 0.0000000574 -0.0000022173 + 0.0000047253 0.0000009913 0.0000020828 diff --git a/tests/IllustrativeExamples/Au_fcc/launchTest.m b/tests/IllustrativeExamples/Au_fcc/launchTest.m new file mode 100644 index 00000000..7609f54b --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/launchTest.m @@ -0,0 +1,32 @@ +% add source/ folder to path +addpath(genpath('../../src')); + +% lauch tests + +%lat = 7.50 : 0.05 : 7.80; +lat = 7.00 : 0.05 : 8.00; +%lat = [7.00 : 0.05 : 7.45, 7.85 : 0.05: 8.00]; +fnames = cell(1,length(lat)); % empty cell +for i = 1:length(lat) + fnames{i} = num2str(sprintf('lat%.2f/Au_fcc',lat(i))); +end + +t_s = tic; +for itest = 1:length(fnames) + name = fnames{itest}; + clear S; clc; + diary(strcat(name,'.log')); + %%%%%%%%%%%%%%%%% + S = msparc(name,1); % 1 is to turn on parfor over k-points + %%%%%%%%%%%%%%%%% + % save data + occ = S.occ; + EigVal = S.EigVal; + rho = S.rho; + Efermi = S.lambda_f; + save('Au_fcc.mat','occ','EigVal','rho','Efermi'); + diary off; +end +fprintf(' Total time for running all examples: %.3f s\n', toc(t_s)); + + diff --git a/tests/IllustrativeExamples/Au_fcc/psp/Au.psp8 b/tests/IllustrativeExamples/Au_fcc/psp/Au.psp8 new file mode 100644 index 00000000..e40dd9bf --- /dev/null +++ b/tests/IllustrativeExamples/Au_fcc/psp/Au.psp8 @@ -0,0 +1,3681 @@ +Au ONCVPSP-4.0.1 r_core= 2.46716 2.46716 2.18896 3.13413 + 79.0000 19.0000 190817 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 4.1116907906692E+00 5.6906444973116E-01 + 1 0.0000000000000E+00 -5.3456128412677E-12 5.9026958668107E-13 + 2 1.0000000000000E-02 5.7706316705087E-02 -9.2414236182460E-05 + 3 2.0000000000000E-02 1.1531564874065E-01 -1.5560655859852E-04 + 4 3.0000000000000E-02 1.7273121086200E-01 -1.6041558709592E-04 + 5 4.0000000000000E-02 2.2985661619250E-01 -7.7800910473146E-05 + 6 5.0000000000000E-02 2.8659607420517E-01 1.2109667451896E-04 + 7 6.0000000000000E-02 3.4285458726497E-01 4.6489521831338E-04 + 8 7.0000000000000E-02 3.9853814525844E-01 9.8191206497013E-04 + 9 8.0000000000000E-02 4.5355391784257E-01 1.7001047865057E-03 + 10 9.0000000000000E-02 5.0781044385149E-01 2.6470127007324E-03 + 11 1.0000000000000E-01 5.6121781740745E-01 3.8496990672066E-03 + 12 1.1000000000000E-01 6.1368787029203E-01 5.3346940546250E-03 + 13 1.2000000000000E-01 6.6513435014373E-01 7.1279385715613E-03 + 14 1.3000000000000E-01 7.1547309405988E-01 9.2547290507658E-03 + 15 1.4000000000000E-01 7.6462219719385E-01 1.1739663275446E-02 + 16 1.5000000000000E-01 8.1250217595224E-01 1.4606587333901E-02 + 17 1.6000000000000E-01 8.5903612541206E-01 1.7878543786522E-02 + 18 1.7000000000000E-01 9.0414987059406E-01 2.1577721126846E-02 + 19 1.8000000000000E-01 9.4777211124541E-01 2.5725404615588E-02 + 20 1.9000000000000E-01 9.8983455980313E-01 3.0341928563689E-02 + 21 2.0000000000000E-01 1.0302720722287E+00 3.5446630137342E-02 + 22 2.1000000000000E-01 1.0690227714242E+00 4.1057804754813E-02 + 23 2.2000000000000E-01 1.1060281629604E+00 4.7192663141098E-02 + 24 2.3000000000000E-01 1.1412332428696E+00 5.3867290103217E-02 + 25 2.4000000000000E-01 1.1745865972767E+00 6.1096605084847E-02 + 26 2.5000000000000E-01 1.2060404936666E+00 6.8894324555185E-02 + 27 2.6000000000000E-01 1.2355509636045E+00 7.7272926283014E-02 + 28 2.7000000000000E-01 1.2630778767570E+00 8.6243615542479E-02 + 29 2.8000000000000E-01 1.2885850060758E+00 9.5816293293293E-02 + 30 2.9000000000000E-01 1.3120400840393E+00 1.0599952637356E-01 + 31 3.0000000000000E-01 1.3334148498648E+00 1.1680051973925E-01 + 32 3.1000000000000E-01 1.3526850876311E+00 1.2822509078031E-01 + 33 3.2000000000000E-01 1.3698306552770E+00 1.4027764573906E-01 + 34 3.3000000000000E-01 1.3848355044616E+00 1.5296115825264E-01 + 35 3.4000000000000E-01 1.3976876913010E+00 1.6627715003753E-01 + 36 3.5000000000000E-01 1.4083793780155E+00 1.8022567373028E-01 + 37 3.6000000000000E-01 1.4169068255490E+00 1.9480529789545E-01 + 38 3.7000000000000E-01 1.4232703772416E+00 2.1001309420846E-01 + 39 3.8000000000000E-01 1.4274744336637E+00 2.2584462681833E-01 + 40 3.9000000000000E-01 1.4295274187363E+00 2.4229394389302E-01 + 41 4.0000000000000E-01 1.4294417372901E+00 2.5935357134778E-01 + 42 4.1000000000000E-01 1.4272337242305E+00 2.7701450875562E-01 + 43 4.2000000000000E-01 1.4229235855018E+00 2.9526622743796E-01 + 44 4.3000000000000E-01 1.4165353310575E+00 3.1409667073257E-01 + 45 4.4000000000000E-01 1.4080967000662E+00 3.3349225643635E-01 + 46 4.5000000000000E-01 1.3976390785976E+00 3.5343788142081E-01 + 47 4.6000000000000E-01 1.3851974100504E+00 3.7391692841889E-01 + 48 4.7000000000000E-01 1.3708100985983E+00 3.9491127498391E-01 + 49 4.8000000000000E-01 1.3545189059463E+00 4.1640130462328E-01 + 50 4.9000000000000E-01 1.3363688417009E+00 4.3836592011232E-01 + 51 5.0000000000000E-01 1.3164080476696E+00 4.6078255899704E-01 + 52 5.1000000000000E-01 1.2946876764179E+00 4.8362721129827E-01 + 53 5.2000000000000E-01 1.2712617644188E+00 5.0687443943390E-01 + 54 5.3000000000000E-01 1.2461871001405E+00 5.3049740038063E-01 + 55 5.4000000000000E-01 1.2195230874232E+00 5.5446787010162E-01 + 56 5.5000000000000E-01 1.1913316045033E+00 5.7875627027187E-01 + 57 5.6000000000000E-01 1.1616768590470E+00 6.0333169733842E-01 + 58 5.7000000000000E-01 1.1306252395591E+00 6.2816195395878E-01 + 59 5.8000000000000E-01 1.0982451635345E+00 6.5321358286597E-01 + 60 5.9000000000000E-01 1.0646069227234E+00 6.7845190321503E-01 + 61 6.0000000000000E-01 1.0297825258766E+00 7.0384104947096E-01 + 62 6.1000000000000E-01 9.9384553934272E-01 7.2934401290367E-01 + 63 6.2000000000000E-01 9.5687092587981E-01 7.5492268576019E-01 + 64 6.3000000000000E-01 9.1893488204752E-01 7.8053790818934E-01 + 65 6.4000000000000E-01 8.8011467453736E-01 8.0614951799742E-01 + 66 6.5000000000000E-01 8.4048847579590E-01 8.3171640331690E-01 + 67 6.6000000000000E-01 8.0013519928988E-01 8.5719655827226E-01 + 68 6.7000000000000E-01 7.5913433475524E-01 8.8254714172840E-01 + 69 6.8000000000000E-01 7.1756578376581E-01 9.0772453920722E-01 + 70 6.9000000000000E-01 6.7550969594921E-01 9.3268442805657E-01 + 71 7.0000000000000E-01 6.3304630616967E-01 9.5738184595383E-01 + 72 7.1000000000000E-01 5.9025577298873E-01 9.8177126282191E-01 + 73 7.2000000000000E-01 5.4721801870591E-01 1.0058066562302E+00 + 74 7.3000000000000E-01 5.0401257127204E-01 1.0294415903456E+00 + 75 7.4000000000000E-01 4.6071840835850E-01 1.0526292984905E+00 + 76 7.5000000000000E-01 4.1741380385584E-01 1.0753227693525E+00 + 77 7.6000000000000E-01 3.7417617706549E-01 1.0974748368791E+00 + 78 7.7000000000000E-01 3.3108194483850E-01 1.1190382738759E+00 + 79 7.8000000000000E-01 2.8820637690524E-01 1.1399658893098E+00 + 80 7.9000000000000E-01 2.4562345463050E-01 1.1602106293009E+00 + 81 8.0000000000000E-01 2.0340573341862E-01 1.1797256817651E+00 + 82 8.1000000000000E-01 1.6162420898388E-01 1.1984645846496E+00 + 83 8.2000000000000E-01 1.2034818769231E-01 1.2163813376757E+00 + 84 8.3000000000000E-01 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8.5506773007707E-13 + 585 5.8400000000000E+00 9.9540112260073E-04 9.9545594074185E-04 8.0997347705743E-13 + 586 5.8500000000000E+00 9.7858348598836E-04 9.7863747485483E-04 7.6726305447394E-13 + 587 5.8600000000000E+00 9.6205199641059E-04 9.6210516842814E-04 7.2681010739150E-13 + 588 5.8700000000000E+00 9.4580174860142E-04 9.4585411601229E-04 6.8849499494416E-13 + 589 5.8800000000000E+00 9.2982792209292E-04 9.2987949695849E-04 6.5220443293629E-13 + 590 5.8900000000000E+00 9.1412577973507E-04 9.1417657393850E-04 6.1783115991745E-13 + 591 5.9000000000000E+00 8.9869066624060E-04 8.9874069148938E-04 5.8527361389232E-13 + 592 5.9100000000000E+00 8.8351800675561E-04 8.8356727458415E-04 5.5443562644416E-13 + 593 5.9200000000000E+00 8.6860330545584E-04 8.6865182722792E-04 5.2522613536075E-13 + 594 5.9300000000000E+00 8.5394214416881E-04 8.5398993108008E-04 4.9755891855906E-13 + 595 5.9400000000000E+00 8.3953018101809E-04 8.3957724409852E-04 4.7135232982655E-13 + 596 5.9500000000000E+00 8.2536314909282E-04 8.2540949920906E-04 4.4652905610785E-13 + 597 5.9600000000000E+00 8.1143685514121E-04 8.1148250299901E-04 4.2301588892516E-13 + 598 5.9700000000000E+00 7.9774717828643E-04 7.9779213443293E-04 4.0074350543648E-13 + 599 5.9800000000000E+00 7.8429006876476E-04 7.8433434359081E-04 3.7964740836659E-13 + 600 5.9900000000000E+00 7.7106154668640E-04 7.7110515042884E-04 3.5994991208442E-13 + +# +#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 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 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46102 -4.08990 5 8 6.08494 + 1 2.46102 -2.29801 5 8 6.28249 + 2 2.18429 -0.32889 5 8 6.84203 + 3 3.12411 0.19646 5 8 4.94734 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.58284 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.84504 + 1 2 2.25747 + 2 2 1.29537 + 3 2 1.78775 +# +# 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/IllustrativeExamples/CNT/cnt.inpt b/tests/IllustrativeExamples/CNT/cnt.inpt new file mode 100644 index 00000000..856a83aa --- /dev/null +++ b/tests/IllustrativeExamples/CNT/cnt.inpt @@ -0,0 +1,19 @@ +# Test: cnt conv # +CELL: 29 29 4.662680773975418 +FD_GRID: 97 97 16 +#BOUNDARY_CONDITION: 2 +BC: D D P +KPOINT_GRID: 1 1 10 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-5 +NSTATES: 30 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 1 + + +MIXING_VARIABLE: potential + + diff --git a/tests/IllustrativeExamples/CNT/cnt.ion b/tests/IllustrativeExamples/CNT/cnt.ion new file mode 100644 index 00000000..556b6d4f --- /dev/null +++ b/tests/IllustrativeExamples/CNT/cnt.ion @@ -0,0 +1,29 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type followed with valence charge +N_TYPE_ATOM: 12 # number of atoms of this type +PSEUDO_POT: psp/C_GGA.psp8 # pseudopotential file +COORD: # coordinates follows + 19.044167490360447 16.257411520572330 0 + 16.994021160963129 18.700680773975417 0 + 11.090860077033854 17.659794203410460 0 + 10.000000000000000 14.662680773975419 0 + 13.853014754531955 10.070836597943464 0 + 16.994021160963129 10.624680773975417 0 + 19.325361547950834 14.662680773975417 2.331340386987709 + 15.472346793418883 19.254524950007372 2.331340386987709 + 12.331340386987710 18.700680773975417 2.331340386987709 + 10.281194057590390 13.067950027378506 2.331340386987709 + 12.331340386987707 10.624680773975419 2.331340386987709 + 18.234501470916982 11.665567344540374 2.331340386987709 + diff --git a/tests/IllustrativeExamples/CNT/cnt.refout b/tests/IllustrativeExamples/CNT/cnt.refout new file mode 100644 index 00000000..7b54e87a --- /dev/null +++ b/tests/IllustrativeExamples/CNT/cnt.refout @@ -0,0 +1,102 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:22:25 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 29.000000 29.000000 4.662681 +FD_GRID: 97 97 16 +FD_ORDER: 12 +BOUNDARY_CONDITION: 4 +KPOINT_GRID: 1 1 10 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 26 +NSTATES: 30 +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 0 +REFERENCE_CUTOFF: 0.50 +RHO_TRIGGER: 4 +FIX_RAND: 0 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 1 +PRINT_DENSITY: 0 +OUTPUT_FILE: cnt.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.298969 (Bohr) +Mesh spacing in y-direction : 0.298969 (Bohr) +Mesh spacing in z direction : 0.291418 (Bohr) +Number of symmetry adapted k-points: 5 +Output printed to : cnt.out +Total number of atom types : 1 +Total number of atoms : 12 +Total number of electrons : 48 +Atom type 1 (valence electrons) : Au 4 +Pseudopotential : psp/C_GGA.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.88 6.88 6.70 +Number of atoms of type 1 : 12 +Estimated total memory usage : 1.79 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.6497243061E+00 1.506E-01 92.301 +2 -5.6588494053E+00 7.575E-02 36.518 +3 -5.6607288310E+00 4.535E-02 36.817 +4 -5.6614123594E+00 1.188E-02 35.642 +5 -5.6614891890E+00 7.960E-03 35.553 +6 -5.6615098214E+00 4.292E-03 35.088 +7 -5.6615106699E+00 2.316E-03 34.596 +8 -5.6615117618E+00 8.348E-04 34.742 +9 -5.6615117671E+00 2.542E-04 34.203 +10 -5.6615117532E+00 1.141E-04 33.168 +11 -5.6615119696E+00 8.756E-05 33.024 +12 -5.6615120908E+00 3.761E-05 32.148 +13 -5.6615121436E+00 1.586E-05 32.036 +14 -5.6615121903E+00 8.514E-06 31.686 +Total number of SCF: 14 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.6615121903E+00 (Ha/atom) +Total free energy : -6.7938146284E+01 (Ha) +Band structure energy : -2.2914045881E+01 (Ha) +Exchange correlation energy : -1.9980771271E+01 (Ha) +Self and correction energy : -1.7602977618E+02 (Ha) +Entropy*kb*T : -7.8067769019E-07 (Ha) +Fermi level : -1.7418911326E-01 (Ha) +Average force : 6.8789221105E-02 (Ha/Bohr) +Maximum force : 7.0258865552E-02 (Ha/Bohr) +Time for force calculation : 6.342 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 611.065 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/CNT/cnt.refstatic b/tests/IllustrativeExamples/CNT/cnt.refstatic new file mode 100644 index 00000000..c6d20c90 --- /dev/null +++ b/tests/IllustrativeExamples/CNT/cnt.refstatic @@ -0,0 +1,29 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 19.0441674904 16.2574115206 0.0000000000 + 16.9940211610 18.7006807740 0.0000000000 + 11.0908600770 17.6597942034 0.0000000000 + 10.0000000000 14.6626807740 0.0000000000 + 13.8530147545 10.0708365979 0.0000000000 + 16.9940211610 10.6246807740 0.0000000000 + 19.3253615480 14.6626807740 2.3313403870 + 15.4723467934 19.2545249500 2.3313403870 + 12.3313403870 18.7006807740 2.3313403870 + 10.2811940576 13.0679500274 2.3313403870 + 12.3313403870 10.6246807740 2.3313403870 + 18.2345014709 11.6655673445 2.3313403870 +Atomic forces (Ha/Bohr): + -0.0376589404 -0.0575491134 0.0000009381 + -0.0641761190 -0.0265617026 -0.0000017596 + 0.0702304707 -0.0019972920 -0.0000005719 + 0.0544850957 -0.0417062660 -0.0000011181 + -0.0313245159 0.0602749506 0.0000005162 + 0.0080896194 0.0678734501 -0.0000001535 + -0.0549003139 0.0418972116 -0.0000016821 + 0.0308807184 -0.0606732291 0.0000020535 + -0.0082041145 -0.0682601508 0.0000012385 + 0.0371351681 0.0572299036 0.0000012975 + 0.0640960440 0.0261792454 -0.0000003319 + -0.0686531125 0.0032929927 -0.0000004267 diff --git a/tests/IllustrativeExamples/CNT/psp/C_GGA.psp8 b/tests/IllustrativeExamples/CNT/psp/C_GGA.psp8 new file mode 100644 index 00000000..dfe527c9 --- /dev/null +++ b/tests/IllustrativeExamples/CNT/psp/C_GGA.psp8 @@ -0,0 +1,2464 @@ +C ONCVPSP-4.0.1 r_core= 1.42727 1.39353 + 6.0000 4.0000 190823 zatom,zion,pspd + 8 11 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 7.5719117095344E+00 8.8957411210503E-01 + 1 0.0000000000000E+00 5.6597261322011E-09 -2.1586354842507E-08 + 2 1.0000000000000E-02 4.9601190144030E-02 4.1585012370235E-02 + 3 2.0000000000000E-02 9.9373994824132E-02 8.2124731995556E-02 + 4 3.0000000000000E-02 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5.7900000000000E+00 3.4207496830093E-04 3.4209494936432E-04 0.0000000000000E+00 + 581 5.8000000000000E+00 3.3661319825243E-04 3.3663287864495E-04 0.0000000000000E+00 + 582 5.8100000000000E+00 3.3124077445265E-04 3.3126015884194E-04 0.0000000000000E+00 + 583 5.8200000000000E+00 3.2595619285632E-04 3.2597528583491E-04 0.0000000000000E+00 + 584 5.8300000000000E+00 3.2075797560504E-04 3.2077678169159E-04 0.0000000000000E+00 + 585 5.8400000000000E+00 3.1564467055357E-04 3.1566319419414E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 3.1061485080436E-04 3.1063309637360E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 3.0566711425115E-04 3.0568508605349E-04 0.0000000000000E+00 + 588 5.8700000000000E+00 3.0080008313140E-04 3.0081778540224E-04 0.0000000000000E+00 + 589 5.8800000000000E+00 2.9601240358716E-04 2.9602984049400E-04 0.0000000000000E+00 + 590 5.8900000000000E+00 2.9130274523377E-04 2.9131992087737E-04 0.0000000000000E+00 + 591 5.9000000000000E+00 2.8666980073695E-04 2.8668671915241E-04 0.0000000000000E+00 + 592 5.9100000000000E+00 2.8211228539826E-04 2.8212895055615E-04 0.0000000000000E+00 + 593 5.9200000000000E+00 2.7762893674769E-04 2.7764535255507E-04 0.0000000000000E+00 + 594 5.9300000000000E+00 2.7321851414407E-04 2.7323468444560E-04 0.0000000000000E+00 + 595 5.9400000000000E+00 2.6887979838323E-04 2.6889572696218E-04 0.0000000000000E+00 + 596 5.9500000000000E+00 2.6461159131354E-04 2.6462728189281E-04 0.0000000000000E+00 + 597 5.9600000000000E+00 2.6041271545814E-04 2.6042817170127E-04 0.0000000000000E+00 + 598 5.9700000000000E+00 2.5628201364457E-04 2.5629723915672E-04 0.0000000000000E+00 + 599 5.9800000000000E+00 2.5221834864165E-04 2.5223334697056E-04 0.0000000000000E+00 + 600 5.9900000000000E+00 2.4822060280257E-04 2.4823537743951E-04 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 + C 6.00 1 2 4 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50533 5 8 6.97628 + 1 1.38975 -0.19424 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# 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/IllustrativeExamples/Germanene/perfect/Ge.psp8 b/tests/IllustrativeExamples/Germanene/perfect/Ge.psp8 new file mode 100644 index 00000000..ebdee3fb --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/perfect/Ge.psp8 @@ -0,0 +1,3072 @@ +Ge ONCVPSP-3.3.1 r_core= 2.66770 2.57393 2.66770 + 32.0000 14.0000 190715 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 8.5029845977026E+00 7.3995309190817E-01 + 1 0.0000000000000E+00 -3.5779157414595E-12 7.2147843255266E-12 + 2 1.0000000000000E-02 4.9840043236173E-02 -3.1645141222318E-02 + 3 2.0000000000000E-02 9.9612118934968E-02 -6.3200185072375E-02 + 4 3.0000000000000E-02 1.4924839397917E-01 -9.4575263502358E-02 + 5 4.0000000000000E-02 1.9868130376298E-01 -1.2568096648560E-01 + 6 5.0000000000000E-02 2.4784368562637E-01 -1.5642856945959E-01 + 7 6.0000000000000E-02 2.9666891130629E-01 -1.8673025889295E-01 + 8 7.0000000000000E-02 3.4509101808126E-01 -2.1649935535950E-01 + 9 8.0000000000000E-02 3.9304483828940E-01 -2.4565053350966E-01 + 10 9.0000000000000E-02 4.4046612690434E-01 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2.5200849738560E-03 2.5201771242660E-03 5.0037588257970E-13 + 564 5.6300000000000E+00 2.4863196642963E-03 2.4864105707994E-03 4.7050164006181E-13 + 565 5.6400000000000E+00 2.4530204316712E-03 2.4531101119344E-03 4.4241350094814E-13 + 566 5.6500000000000E+00 2.4201805803040E-03 2.4202690517276E-03 4.1600451810696E-13 + 567 5.6600000000000E+00 2.3877935153843E-03 2.3878807951059E-03 3.9117397991880E-13 + 568 5.6700000000000E+00 2.3558527413960E-03 2.3559388462948E-03 3.6782730052253E-13 + 569 5.6800000000000E+00 2.3243518605706E-03 2.3244368072716E-03 3.4587592155353E-13 + 570 5.6900000000000E+00 2.2932845712940E-03 2.2933683761722E-03 3.2523635757100E-13 + 571 5.7000000000000E+00 2.2626446666095E-03 2.2627273457936E-03 3.0583011720083E-13 + 572 5.7100000000000E+00 2.2324260327250E-03 2.2325076021018E-03 2.8758340229799E-13 + 573 5.7200000000000E+00 2.2026226475454E-03 2.2027031227632E-03 2.7042682639040E-13 + 574 5.7300000000000E+00 2.1732285792088E-03 2.1733079756818E-03 2.5429497408040E-13 + 575 5.7400000000000E+00 2.1442379847172E-03 2.1443163176287E-03 2.3912660144522E-13 + 576 5.7500000000000E+00 2.1156451085165E-03 2.1157223928230E-03 2.2486420269280E-13 + 577 5.7600000000000E+00 2.0874442811024E-03 2.0875205315371E-03 2.1145360545763E-13 + 578 5.7700000000000E+00 2.0596299176812E-03 2.0597051487576E-03 1.9884387516157E-13 + 579 5.7800000000000E+00 2.0321965168403E-03 2.0322707428554E-03 1.8698712022073E-13 + 580 5.7900000000000E+00 2.0051386592403E-03 2.0052118942785E-03 1.7583830975778E-13 + 581 5.8000000000000E+00 1.9784510063061E-03 1.9785232642423E-03 1.6535495105835E-13 + 582 5.8100000000000E+00 1.9521282990266E-03 1.9521995935298E-03 1.5549735686390E-13 + 583 5.8200000000000E+00 1.9261653566631E-03 1.9262357011993E-03 1.4622818342980E-13 + 584 5.8300000000000E+00 1.9005570755217E-03 1.9006264833574E-03 1.3751226877887E-13 + 585 5.8400000000000E+00 1.8752984277571E-03 1.8753669119624E-03 1.2931655079839E-13 + 586 5.8500000000000E+00 1.8503844601877E-03 1.8504520336394E-03 1.2160994102937E-13 + 587 5.8600000000000E+00 1.8258102931307E-03 1.8258769685152E-03 1.1436320656854E-13 + 588 5.8700000000000E+00 1.8015711192315E-03 1.8016369090481E-03 1.0754874538291E-13 + 589 5.8800000000000E+00 1.7776622024054E-03 1.7777271189692E-03 1.0114081282613E-13 + 590 5.8900000000000E+00 1.7540788766736E-03 1.7541429321180E-03 9.5115160115536E-14 + 591 5.9000000000000E+00 1.7308165450744E-03 1.7308797513546E-03 8.9448957936956E-14 + 592 5.9100000000000E+00 1.7078706785969E-03 1.7079330474921E-03 8.4120739293999E-14 + 593 5.9200000000000E+00 1.6852368151238E-03 1.6852983582404E-03 7.9110317678051E-14 + 594 5.9300000000000E+00 1.6629105583934E-03 1.6629712871676E-03 7.4398710502888E-14 + 595 5.9400000000000E+00 1.6408875769552E-03 1.6409475026554E-03 6.9967990600730E-14 + 596 5.9500000000000E+00 1.6191636032273E-03 1.6192227369570E-03 6.5801436543654E-14 + 597 5.9600000000000E+00 1.5977344324603E-03 1.5977927851607E-03 6.1883305998559E-14 + 598 5.9700000000000E+00 1.5765959217633E-03 1.5766535042157E-03 5.8198772675947E-14 + 599 5.9800000000000E+00 1.5557439891538E-03 1.5558008119820E-03 5.4733894398087E-14 + 600 5.9900000000000E+00 1.5351746126153E-03 1.5352306862885E-03 5.1475560006670E-14 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Ge 32.00 5 3 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 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66770 -0.43112 5 8 5.50547 + 1 2.54341 -0.14315 5 8 5.20760 + 2 2.66770 -1.07715 5 8 6.35698 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.02762 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61622 + 1 2 1.32070 + 2 2 1.21107 +# +# 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/IllustrativeExamples/Germanene/perfect/Germanene.inpt b/tests/IllustrativeExamples/Germanene/perfect/Germanene.inpt new file mode 100644 index 00000000..e2206ff4 --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/perfect/Germanene.inpt @@ -0,0 +1,21 @@ +# Test: Germanene # +CELL: 38.246967849499200 38.246967849499200 20.0 +LATVEC: + 0.866025403784439 -0.500000000000000 0 + 0.866025403784439 0.500000000000000 0 + 0 0 1.000000000000000 +#FD_GRID: 190 190 100 +FD_GRID: 128 128 67 +#BOUNDARY_CONDITION: 2 +BC: P P D +KPOINT_GRID: 2 2 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-6 +NSTATES: 390 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +MIXING_VARIABLE: density +MIXING_PRECOND: kerker + diff --git a/tests/IllustrativeExamples/Germanene/perfect/Germanene.ion b/tests/IllustrativeExamples/Germanene/perfect/Germanene.ion new file mode 100644 index 00000000..536c5dc5 --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/perfect/Germanene.ion @@ -0,0 +1,67 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Ge # atom type followed with valence charge +PSEUDO_POT: Ge.psp8 # pseudopotential file +N_TYPE_ATOM: 50 # number of atoms of this type +COORD_FRAC: # coordinates follows + 0.066666666666667 0.066666666666667 0.500000000000000 + 0.133333333333333 0.133333333333333 0.564211243892610 + 0.266666666666667 0.066666666666667 0.500000000000000 + 0.333333333333333 0.133333333333333 0.564211243892610 + 0.466666666666667 0.066666666666667 0.500000000000000 + 0.533333333333333 0.133333333333333 0.564211243892610 + 0.666666666666667 0.066666666666667 0.500000000000000 + 0.733333333333333 0.133333333333333 0.564211243892610 + 0.866666666666667 0.066666666666667 0.500000000000000 + 0.933333333333333 0.133333333333333 0.564211243892610 + 0.066666666666667 0.266666666666667 0.500000000000000 + 0.133333333333333 0.333333333333333 0.564211243892610 + 0.266666666666667 0.266666666666667 0.500000000000000 + 0.333333333333333 0.333333333333333 0.564211243892610 + 0.466666666666667 0.266666666666667 0.500000000000000 + 0.533333333333333 0.333333333333333 0.564211243892610 + 0.666666666666667 0.266666666666667 0.500000000000000 + 0.733333333333333 0.333333333333333 0.564211243892610 + 0.866666666666667 0.266666666666667 0.500000000000000 + 0.933333333333333 0.333333333333333 0.564211243892610 + 0.066666666666667 0.466666666666667 0.500000000000000 + 0.133333333333333 0.533333333333333 0.564211243892610 + 0.266666666666667 0.466666666666667 0.500000000000000 + 0.333333333333333 0.533333333333333 0.564211243892610 + 0.466666666666667 0.466666666666667 0.500000000000000 + 0.533333333333333 0.533333333333333 0.564211243892610 + 0.666666666666667 0.466666666666667 0.500000000000000 + 0.733333333333333 0.533333333333333 0.564211243892610 + 0.866666666666667 0.466666666666667 0.500000000000000 + 0.933333333333333 0.533333333333333 0.564211243892610 + 0.066666666666667 0.666666666666667 0.500000000000000 + 0.133333333333333 0.733333333333333 0.564211243892610 + 0.266666666666667 0.666666666666667 0.500000000000000 + 0.333333333333333 0.733333333333333 0.564211243892610 + 0.466666666666667 0.666666666666667 0.500000000000000 + 0.533333333333333 0.733333333333333 0.564211243892610 + 0.666666666666667 0.666666666666667 0.500000000000000 + 0.733333333333333 0.733333333333333 0.564211243892610 + 0.866666666666667 0.666666666666667 0.500000000000000 + 0.933333333333333 0.733333333333333 0.564211243892610 + 0.066666666666667 0.866666666666667 0.500000000000000 + 0.133333333333333 0.933333333333333 0.564211243892610 + 0.266666666666667 0.866666666666667 0.500000000000000 + 0.333333333333333 0.933333333333333 0.564211243892610 + 0.466666666666667 0.866666666666667 0.500000000000000 + 0.533333333333333 0.933333333333333 0.564211243892610 + 0.666666666666667 0.866666666666667 0.500000000000000 + 0.733333333333333 0.933333333333333 0.564211243892610 + 0.866666666666667 0.866666666666667 0.500000000000000 + 0.933333333333333 0.933333333333333 0.564211243892610 + diff --git a/tests/IllustrativeExamples/Germanene/perfect/Germanene.refout b/tests/IllustrativeExamples/Germanene/perfect/Germanene.refout new file mode 100644 index 00000000..b72d72fc --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/perfect/Germanene.refout @@ -0,0 +1,113 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:35:10 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 38.246968 38.246968 20.000000 +LATVEC: +0.866025403784439 -0.500000000000000 0.000000000000000 +0.866025403784439 0.500000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 128 128 67 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +KPOINT_GRID: 2 2 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 26 +NSTATES: 390 +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-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 8.92E-05 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Germanene.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.298804 (Bohr) +Mesh spacing in y-direction : 0.298804 (Bohr) +Mesh spacing in z direction : 0.298507 (Bohr) +Number of symmetry adapted k-points: 2 +Output printed to : Germanene.out +Total number of atom types : 1 +Total number of atoms : 50 +Total number of electrons : 700 +Atom type 1 (valence electrons) : Ge 14 +Pseudopotential : Ge.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.87 6.87 6.87 +Number of atoms of type 1 : 50 +Estimated total memory usage : 54.83 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -7.0731158228E+01 2.027E-02 14799.127 +2 -7.0761226323E+01 1.596E-02 5072.101 +3 -7.0766569131E+01 4.769E-03 5036.576 +4 -7.0767860348E+01 3.086E-03 5037.960 +5 -7.0768119765E+01 1.065E-03 5020.083 +6 -7.0768186252E+01 7.974E-04 5035.542 +7 -7.0768188656E+01 4.251E-04 4993.125 +8 -7.0768187632E+01 3.093E-04 5001.535 +9 -7.0768182909E+01 2.236E-04 4946.997 +10 -7.0768180767E+01 1.212E-04 4906.655 +11 -7.0768180943E+01 1.037E-04 4859.280 +12 -7.0768182141E+01 5.353E-05 4876.638 +13 -7.0768182539E+01 4.534E-05 4898.071 +14 -7.0768182685E+01 2.860E-05 4954.783 +15 -7.0768182624E+01 2.454E-05 4853.562 +16 -7.0768182914E+01 2.215E-05 4785.814 +17 -7.0768183140E+01 1.327E-05 4847.419 +18 -7.0768183413E+01 1.031E-05 4849.405 +19 -7.0768183204E+01 8.830E-06 4792.402 +Total number of SCF: 19 +==================================================================== + Energy +==================================================================== +Free energy per atom : -7.0768183204E+01 (Ha/atom) +Total free energy : -3.5384091602E+03 (Ha) +Band structure energy : -6.0013676847E+02 (Ha) +Exchange correlation energy : -4.3434966685E+02 (Ha) +Self and correction energy : -3.6985994875E+03 (Ha) +Entropy*kb*T : -2.1292867548E-03 (Ha) +Fermi level : -1.6410688390E-01 (Ha) +Average force : 2.2332498200E-03 (Ha/Bohr) +Maximum force : 4.0122180329E-03 (Ha/Bohr) +Time for force calculation : 144.930 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 108455.768 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Germanene/perfect/Germanene.refstatic b/tests/IllustrativeExamples/Germanene/perfect/Germanene.refstatic new file mode 100644 index 00000000..7605c636 --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/perfect/Germanene.refstatic @@ -0,0 +1,105 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0666666667 0.0666666667 0.5000000000 + 0.1333333333 0.1333333333 0.5642112439 + 0.2666666667 0.0666666667 0.5000000000 + 0.3333333333 0.1333333333 0.5642112439 + 0.4666666667 0.0666666667 0.5000000000 + 0.5333333333 0.1333333333 0.5642112439 + 0.6666666667 0.0666666667 0.5000000000 + 0.7333333333 0.1333333333 0.5642112439 + 0.8666666667 0.0666666667 0.5000000000 + 0.9333333333 0.1333333333 0.5642112439 + 0.0666666667 0.2666666667 0.5000000000 + 0.1333333333 0.3333333333 0.5642112439 + 0.2666666667 0.2666666667 0.5000000000 + 0.3333333333 0.3333333333 0.5642112439 + 0.4666666667 0.2666666667 0.5000000000 + 0.5333333333 0.3333333333 0.5642112439 + 0.6666666667 0.2666666667 0.5000000000 + 0.7333333333 0.3333333333 0.5642112439 + 0.8666666667 0.2666666667 0.5000000000 + 0.9333333333 0.3333333333 0.5642112439 + 0.0666666667 0.4666666667 0.5000000000 + 0.1333333333 0.5333333333 0.5642112439 + 0.2666666667 0.4666666667 0.5000000000 + 0.3333333333 0.5333333333 0.5642112439 + 0.4666666667 0.4666666667 0.5000000000 + 0.5333333333 0.5333333333 0.5642112439 + 0.6666666667 0.4666666667 0.5000000000 + 0.7333333333 0.5333333333 0.5642112439 + 0.8666666667 0.4666666667 0.5000000000 + 0.9333333333 0.5333333333 0.5642112439 + 0.0666666667 0.6666666667 0.5000000000 + 0.1333333333 0.7333333333 0.5642112439 + 0.2666666667 0.6666666667 0.5000000000 + 0.3333333333 0.7333333333 0.5642112439 + 0.4666666667 0.6666666667 0.5000000000 + 0.5333333333 0.7333333333 0.5642112439 + 0.6666666667 0.6666666667 0.5000000000 + 0.7333333333 0.7333333333 0.5642112439 + 0.8666666667 0.6666666667 0.5000000000 + 0.9333333333 0.7333333333 0.5642112439 + 0.0666666667 0.8666666667 0.5000000000 + 0.1333333333 0.9333333333 0.5642112439 + 0.2666666667 0.8666666667 0.5000000000 + 0.3333333333 0.9333333333 0.5642112439 + 0.4666666667 0.8666666667 0.5000000000 + 0.5333333333 0.9333333333 0.5642112439 + 0.6666666667 0.8666666667 0.5000000000 + 0.7333333333 0.9333333333 0.5642112439 + 0.8666666667 0.8666666667 0.5000000000 + 0.9333333333 0.9333333333 0.5642112439 +Atomic forces (Ha/Bohr): + 0.0000506026 0.0000004281 0.0003004801 + 0.0022393458 0.0000041346 0.0004447345 + -0.0014318792 -0.0017623677 0.0003345372 + -0.0015952468 0.0019793554 -0.0002254647 + 0.0002656845 0.0015293669 0.0003283048 + 0.0028999964 -0.0008865273 -0.0001991616 + -0.0009592892 -0.0020538572 0.0003139205 + -0.0006052500 0.0017976610 0.0004355704 + -0.0006313017 0.0004360523 0.0003051501 + 0.0005549159 0.0003389784 -0.0006121942 + -0.0014318621 0.0017625761 0.0003233775 + -0.0015883868 -0.0019797578 -0.0002240766 + 0.0033172940 -0.0000016421 0.0003555726 + 0.0001227144 -0.0000037514 -0.0007517960 + -0.0020774372 0.0034143290 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0.0021451807 0.0025556288 0.0003253556 + 0.0011844377 -0.0013633669 -0.0005515874 + -0.0006321268 -0.0004439353 0.0003024553 + 0.0005622620 -0.0003334001 -0.0006409192 + 0.0008805705 -0.0023160375 0.0003408997 + 0.0007919869 0.0015928492 -0.0005876281 + -0.0036534043 0.0011350183 0.0003118213 + -0.0001187983 -0.0011817901 -0.0007061092 + 0.0021459453 -0.0025494458 0.0003249637 + 0.0011849821 0.0013638194 -0.0005871577 + -0.0027831831 -0.0000024888 0.0003404720 + 0.0000443073 0.0000013359 -0.0006868185 diff --git a/tests/IllustrativeExamples/Germanene/vacancy/Ge.psp8 b/tests/IllustrativeExamples/Germanene/vacancy/Ge.psp8 new file mode 100644 index 00000000..ebdee3fb --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/vacancy/Ge.psp8 @@ -0,0 +1,3072 @@ +Ge ONCVPSP-3.3.1 r_core= 2.66770 2.57393 2.66770 + 32.0000 14.0000 190715 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 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2.0596299176812E-03 2.0597051487576E-03 1.9884387516157E-13 + 579 5.7800000000000E+00 2.0321965168403E-03 2.0322707428554E-03 1.8698712022073E-13 + 580 5.7900000000000E+00 2.0051386592403E-03 2.0052118942785E-03 1.7583830975778E-13 + 581 5.8000000000000E+00 1.9784510063061E-03 1.9785232642423E-03 1.6535495105835E-13 + 582 5.8100000000000E+00 1.9521282990266E-03 1.9521995935298E-03 1.5549735686390E-13 + 583 5.8200000000000E+00 1.9261653566631E-03 1.9262357011993E-03 1.4622818342980E-13 + 584 5.8300000000000E+00 1.9005570755217E-03 1.9006264833574E-03 1.3751226877887E-13 + 585 5.8400000000000E+00 1.8752984277571E-03 1.8753669119624E-03 1.2931655079839E-13 + 586 5.8500000000000E+00 1.8503844601877E-03 1.8504520336394E-03 1.2160994102937E-13 + 587 5.8600000000000E+00 1.8258102931307E-03 1.8258769685152E-03 1.1436320656854E-13 + 588 5.8700000000000E+00 1.8015711192315E-03 1.8016369090481E-03 1.0754874538291E-13 + 589 5.8800000000000E+00 1.7776622024054E-03 1.7777271189692E-03 1.0114081282613E-13 + 590 5.8900000000000E+00 1.7540788766736E-03 1.7541429321180E-03 9.5115160115536E-14 + 591 5.9000000000000E+00 1.7308165450744E-03 1.7308797513546E-03 8.9448957936956E-14 + 592 5.9100000000000E+00 1.7078706785969E-03 1.7079330474921E-03 8.4120739293999E-14 + 593 5.9200000000000E+00 1.6852368151238E-03 1.6852983582404E-03 7.9110317678051E-14 + 594 5.9300000000000E+00 1.6629105583934E-03 1.6629712871676E-03 7.4398710502888E-14 + 595 5.9400000000000E+00 1.6408875769552E-03 1.6409475026554E-03 6.9967990600730E-14 + 596 5.9500000000000E+00 1.6191636032273E-03 1.6192227369570E-03 6.5801436543654E-14 + 597 5.9600000000000E+00 1.5977344324603E-03 1.5977927851607E-03 6.1883305998559E-14 + 598 5.9700000000000E+00 1.5765959217633E-03 1.5766535042157E-03 5.8198772675947E-14 + 599 5.9800000000000E+00 1.5557439891538E-03 1.5558008119820E-03 5.4733894398087E-14 + 600 5.9900000000000E+00 1.5351746126153E-03 1.5352306862885E-03 5.1475560006670E-14 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Ge 32.00 5 3 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 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.66770 -0.43112 5 8 5.50547 + 1 2.54341 -0.14315 5 8 5.20760 + 2 2.66770 -1.07715 5 8 6.35698 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.02762 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.61622 + 1 2 1.32070 + 2 2 1.21107 +# +# 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/IllustrativeExamples/Germanene/vacancy/Germanene.inpt b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.inpt new file mode 100644 index 00000000..e2206ff4 --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.inpt @@ -0,0 +1,21 @@ +# Test: Germanene # +CELL: 38.246967849499200 38.246967849499200 20.0 +LATVEC: + 0.866025403784439 -0.500000000000000 0 + 0.866025403784439 0.500000000000000 0 + 0 0 1.000000000000000 +#FD_GRID: 190 190 100 +FD_GRID: 128 128 67 +#BOUNDARY_CONDITION: 2 +BC: P P D +KPOINT_GRID: 2 2 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-6 +NSTATES: 390 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +MIXING_VARIABLE: density +MIXING_PRECOND: kerker + diff --git a/tests/IllustrativeExamples/Germanene/vacancy/Germanene.ion b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.ion new file mode 100644 index 00000000..0d5957b4 --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.ion @@ -0,0 +1,66 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Ge # atom type followed with valence charge +PSEUDO_POT: Ge.psp8 # pseudopotential file +N_TYPE_ATOM: 49 # number of atoms of this type +COORD_FRAC: # coordinates follows + 0.076086826779275 0.075627208194958 0.454340771762753 + 0.235385099110925 0.082070541365802 0.529839799664162 + 0.326492290295044 0.130270517000919 0.555445395007862 + 0.463949184279322 0.067119546251062 0.498894965902390 + 0.533497407548616 0.133870766718696 0.559960905841232 + 0.668702254134476 0.067045295366565 0.499864165704197 + 0.737575286623699 0.132979637943891 0.563121089628476 + 0.872116637366454 0.067007704526015 0.498909313318768 + 0.947155598177143 0.127495776091153 0.554896695595562 + 0.082017592480539 0.237281061130786 0.529692471258955 + 0.127062263216561 0.330477318140165 0.558816831740970 + 0.262801154733425 0.267796310814660 0.514901450313578 + 0.332418636893358 0.332386296307365 0.573224687527068 + 0.464347186070102 0.267378376267683 0.499478021971721 + 0.534021969374350 0.331705523215738 0.559968759158898 + 0.668100420002840 0.265521645288745 0.496991208147553 + 0.735112961357731 0.331791142670130 0.560564713739607 + 0.871432848030594 0.263325188119033 0.514496883026745 + 0.943265632930534 0.324997253037375 0.576018547005887 + 0.067004654881583 0.465454107391106 0.498299391605029 + 0.134472891046630 0.533462477629189 0.560536917341307 + 0.267814037536600 0.464145911511005 0.499337456103452 + 0.332066815805772 0.533694907089293 0.560137770461560 + 0.466559383261611 0.466245248302992 0.500211050288526 + 0.533972690056850 0.533493286981915 0.560203720520855 + 0.668762411229208 0.465868510956692 0.499337397959662 + 0.737695101808569 0.530436861623739 0.561545840831674 + 0.872877701262465 0.458425622966957 0.499273320621129 + 0.933262240006395 0.531906754313783 0.559292168925499 + 0.067340699618278 0.668584785154480 0.499835319141899 + 0.133873832344364 0.736978184687668 0.562641554007907 + 0.266430611319234 0.667501670026465 0.495697218108698 + 0.332273001160784 0.734504814428711 0.560695267495391 + 0.466267921063349 0.668490733622230 0.499498409892540 + 0.531255864989370 0.737208929671487 0.561243143536197 + 0.666422082724928 0.665713460386234 0.497432760070333 + 0.732766799899769 0.732084555162060 0.561849645726035 + 0.867001485981605 0.667185406560432 0.500921593672534 + 0.934721198466730 0.732006865707740 0.571082307086240 + 0.066705261530522 0.871491024504988 0.498805250121112 + 0.127513380008096 0.946507515611832 0.551686767432995 + 0.263553432981723 0.871097891592639 0.514583473953712 + 0.325022812532175 0.943183810838808 0.575822289632803 + 0.458730156532826 0.872528249216333 0.499575218487301 + 0.531984386143777 0.933227196386256 0.559235084872143 + 0.667513028252980 0.866474008028069 0.501478506958178 + 0.732513583976517 0.934377919814875 0.570217463673736 + 0.865682912892339 0.864985163281986 0.501798892553923 + 0.933065037946362 0.933253684765692 0.559367976023885 + diff --git a/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refout b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refout new file mode 100644 index 00000000..dfa6e8fc --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refout @@ -0,0 +1,112 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:36:15 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 38.246968 38.246968 20.000000 +LATVEC: +0.866025403784439 -0.500000000000000 0.000000000000000 +0.866025403784439 0.500000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 128 128 67 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +KPOINT_GRID: 2 2 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 26 +NSTATES: 390 +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-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 8.92E-05 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Germanene.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.298804 (Bohr) +Mesh spacing in y-direction : 0.298804 (Bohr) +Mesh spacing in z direction : 0.298507 (Bohr) +Number of symmetry adapted k-points: 2 +Output printed to : Germanene.out +Total number of atom types : 1 +Total number of atoms : 49 +Total number of electrons : 686 +Atom type 1 (valence electrons) : Ge 14 +Pseudopotential : Ge.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.87 6.87 6.87 +Number of atoms of type 1 : 49 +Estimated total memory usage : 54.83 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -7.0735560710E+01 2.001E-02 14643.947 +2 -7.0762457711E+01 1.566E-02 5034.071 +3 -7.0766684186E+01 4.481E-03 4996.080 +4 -7.0767674195E+01 2.928E-03 4966.643 +5 -7.0767851117E+01 9.671E-04 4959.605 +6 -7.0767891206E+01 7.321E-04 4985.569 +7 -7.0767889582E+01 4.091E-04 4878.667 +8 -7.0767885595E+01 2.700E-04 4950.680 +9 -7.0767882258E+01 2.074E-04 4861.569 +10 -7.0767880368E+01 1.138E-04 4873.713 +11 -7.0767880666E+01 9.307E-05 4830.288 +12 -7.0767881584E+01 4.898E-05 4800.658 +13 -7.0767881964E+01 4.029E-05 4846.508 +14 -7.0767882155E+01 2.712E-05 4908.254 +15 -7.0767882092E+01 2.255E-05 4811.479 +16 -7.0767882188E+01 1.883E-05 4811.386 +17 -7.0767882514E+01 1.295E-05 4823.558 +18 -7.0767882557E+01 8.523E-06 4838.855 +Total number of SCF: 18 +==================================================================== + Energy +==================================================================== +Free energy per atom : -7.0767882557E+01 (Ha/atom) +Total free energy : -3.4676262453E+03 (Ha) +Band structure energy : -5.8874982729E+02 (Ha) +Exchange correlation energy : -4.2537665026E+02 (Ha) +Self and correction energy : -3.6252242658E+03 (Ha) +Entropy*kb*T : -6.4162120718E-03 (Ha) +Fermi level : -1.6875699242E-01 (Ha) +Average force : 4.5222507720E-04 (Ha/Bohr) +Maximum force : 9.8001676938E-04 (Ha/Bohr) +Time for force calculation : 150.524 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 102988.455 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refstatic b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refstatic new file mode 100644 index 00000000..a0b1eb32 --- /dev/null +++ b/tests/IllustrativeExamples/Germanene/vacancy/Germanene.refstatic @@ -0,0 +1,103 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0760868268 0.0756272082 0.4543407718 + 0.2353850991 0.0820705414 0.5298397997 + 0.3264922903 0.1302705170 0.5554453950 + 0.4639491843 0.0671195463 0.4988949659 + 0.5334974075 0.1338707667 0.5599609058 + 0.6687022541 0.0670452954 0.4998641657 + 0.7375752866 0.1329796379 0.5631210896 + 0.8721166374 0.0670077045 0.4989093133 + 0.9471555982 0.1274957761 0.5548966956 + 0.0820175925 0.2372810611 0.5296924713 + 0.1270622632 0.3304773181 0.5588168317 + 0.2628011547 0.2677963108 0.5149014503 + 0.3324186369 0.3323862963 0.5732246875 + 0.4643471861 0.2673783763 0.4994780220 + 0.5340219694 0.3317055232 0.5599687592 + 0.6681004200 0.2655216453 0.4969912081 + 0.7351129614 0.3317911427 0.5605647137 + 0.8714328480 0.2633251881 0.5144968830 + 0.9432656329 0.3249972530 0.5760185470 + 0.0670046549 0.4654541074 0.4982993916 + 0.1344728910 0.5334624776 0.5605369173 + 0.2678140375 0.4641459115 0.4993374561 + 0.3320668158 0.5336949071 0.5601377705 + 0.4665593833 0.4662452483 0.5002110503 + 0.5339726901 0.5334932870 0.5602037205 + 0.6687624112 0.4658685110 0.4993373980 + 0.7376951018 0.5304368616 0.5615458408 + 0.8728777013 0.4584256230 0.4992733206 + 0.9332622400 0.5319067543 0.5592921689 + 0.0673406996 0.6685847852 0.4998353191 + 0.1338738323 0.7369781847 0.5626415540 + 0.2664306113 0.6675016700 0.4956972181 + 0.3322730012 0.7345048144 0.5606952675 + 0.4662679211 0.6684907336 0.4994984099 + 0.5312558650 0.7372089297 0.5612431435 + 0.6664220827 0.6657134604 0.4974327601 + 0.7327667999 0.7320845552 0.5618496457 + 0.8670014860 0.6671854066 0.5009215937 + 0.9347211985 0.7320068657 0.5710823071 + 0.0667052615 0.8714910245 0.4988052501 + 0.1275133800 0.9465075156 0.5516867674 + 0.2635534330 0.8710978916 0.5145834740 + 0.3250228125 0.9431838108 0.5758222896 + 0.4587301565 0.8725282492 0.4995752185 + 0.5319843861 0.9332271964 0.5592350849 + 0.6675130283 0.8664740080 0.5014785070 + 0.7325135840 0.9343779198 0.5702174637 + 0.8656829129 0.8649851633 0.5017988926 + 0.9330650379 0.9332536848 0.5593679760 +Atomic forces (Ha/Bohr): + 0.0003967643 -0.0000196392 0.0001932478 + -0.0002800448 0.0002365203 -0.0004433999 + 0.0000185789 -0.0003389668 0.0005561771 + -0.0002353364 -0.0005673582 -0.0001643194 + -0.0002545122 -0.0003335878 0.0001984383 + -0.0004077972 -0.0001536175 -0.0001868591 + -0.0002243062 -0.0002883762 -0.0001075662 + -0.0005455999 0.0001411559 0.0003184782 + -0.0003141823 -0.0002343638 -0.0000221927 + -0.0002583679 -0.0001441768 -0.0004265123 + 0.0006752498 -0.0003543479 0.0006155551 + 0.0002729586 -0.0002208167 -0.0001346181 + 0.0002909692 0.0002445002 -0.0000543315 + -0.0003467961 -0.0000755468 -0.0001820661 + 0.0001509983 0.0001713273 0.0002807802 + -0.0003877545 0.0000357115 -0.0001952119 + 0.0003249450 0.0001384487 0.0002312093 + -0.0001758493 -0.0000321674 -0.0001937741 + 0.0001645949 0.0006647748 0.0002668091 + 0.0001442793 0.0004609926 0.0000190820 + 0.0001456192 0.0004250782 -0.0001035304 + -0.0003060183 0.0000658484 0.0000818480 + 0.0003787094 0.0005799609 0.0001070150 + -0.0001462580 0.0000100754 -0.0001381314 + 0.0003186477 0.0005583876 -0.0000995019 + -0.0002298802 0.0001256513 -0.0000683401 + 0.0002500453 -0.0001494917 0.0001436035 + 0.0001191559 0.0000675154 0.0001073787 + 0.0006394393 0.0002419083 -0.0001404885 + -0.0001748339 0.0004174395 0.0002261702 + -0.0000052140 -0.0001512276 -0.0003405360 + -0.0002268670 -0.0000490781 0.0000363668 + 0.0002572799 0.0002143762 0.0002214311 + -0.0000318491 -0.0000345853 0.0000172524 + 0.0004871361 -0.0000358846 0.0003094758 + 0.0004442993 -0.0001411885 -0.0004427130 + 0.0003310375 0.0001449883 -0.0001602319 + 0.0000253866 0.0001404657 0.0002021201 + 0.0000671725 0.0001141124 0.0000397248 + -0.0003570303 -0.0002615282 0.0002562464 + -0.0001316694 -0.0001983588 -0.0007734360 + 0.0000899082 -0.0002977557 -0.0003514410 + 0.0001770903 -0.0006563966 0.0004692191 + 0.0001379243 0.0001305689 -0.0001277854 + 0.0001035721 -0.0001124401 0.0002052712 + -0.0000896932 -0.0000716493 -0.0000576547 + -0.0004318649 -0.0001641877 0.0000894224 + -0.0003155190 0.0001621484 -0.0001206300 + -0.0005345175 -0.0004052189 -0.0001570507 diff --git a/tests/IllustrativeExamples/Si275H172/Si275H172.inpt b/tests/IllustrativeExamples/Si275H172/Si275H172.inpt new file mode 100644 index 00000000..ee435b9e --- /dev/null +++ b/tests/IllustrativeExamples/Si275H172/Si275H172.inpt @@ -0,0 +1,18 @@ +# Test: Si275H172 # +CELL: 52 52 52 +FD_GRID: 104 104 104 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +CHEB_DEGREE: 20 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-4 +TOL_PSEUDOCHARGE: 1e-4 +TOL_POISSON: 1.00E-7 + +# test this +NSTATES: 700 + + + diff --git a/tests/IllustrativeExamples/Si275H172/Si275H172.ion b/tests/IllustrativeExamples/Si275H172/Si275H172.ion new file mode 100644 index 00000000..6cb2ff9e --- /dev/null +++ b/tests/IllustrativeExamples/Si275H172/Si275H172.ion @@ -0,0 +1,474 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# PSEUDO_POT: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Si # atom type followed with valence charge +PSEUDO_POT: psps/Si.psp8 # pseudopotential file +N_TYPE_ATOM: 275 # number of atoms of this type +COORD: # coordinates follows + 8.0429 18.3041 28.5653 + 8.0429 23.4347 33.6959 + 13.1735 13.1735 28.5653 + 10.6082 15.7388 31.1306 + 13.1735 18.3041 33.6959 + 10.6082 20.8694 36.2612 + 13.1735 23.4347 38.8265 + 18.3041 8.0429 28.5653 + 15.7388 10.6082 31.1306 + 18.3041 13.1735 33.6959 + 15.7388 15.7388 36.2612 + 18.3041 18.3041 38.8265 + 15.7388 20.8694 41.3918 + 18.3041 23.4347 43.9571 + 23.4347 8.0429 33.6959 + 20.8694 10.6082 36.2612 + 23.4347 13.1735 38.8265 + 20.8694 15.7388 41.3918 + 23.4347 18.3041 43.9571 + 8.0429 23.4347 23.4347 + 8.0429 28.5653 28.5653 + 13.1735 13.1735 18.3041 + 10.6082 15.7388 20.8694 + 13.1735 18.3041 23.4347 + 10.6082 20.8694 26.0000 + 13.1735 23.4347 28.5653 + 10.6082 26.0000 31.1306 + 13.1735 28.5653 33.6959 + 10.6082 31.1306 36.2612 + 13.1735 33.6959 38.8265 + 15.7388 10.6082 20.8694 + 18.3041 13.1735 23.4347 + 15.7388 15.7388 26.0000 + 18.3041 18.3041 28.5653 + 15.7388 20.8694 31.1306 + 18.3041 23.4347 33.6959 + 15.7388 26.0000 36.2612 + 18.3041 28.5653 38.8265 + 15.7388 31.1306 41.3918 + 23.4347 8.0429 23.4347 + 20.8694 10.6082 26.0000 + 23.4347 13.1735 28.5653 + 20.8694 15.7388 31.1306 + 23.4347 18.3041 33.6959 + 20.8694 20.8694 36.2612 + 23.4347 23.4347 38.8265 + 20.8694 26.0000 41.3918 + 23.4347 28.5653 43.9571 + 28.5653 8.0429 28.5653 + 26.0000 10.6082 31.1306 + 28.5653 13.1735 33.6959 + 26.0000 15.7388 36.2612 + 28.5653 18.3041 38.8265 + 26.0000 20.8694 41.3918 + 28.5653 23.4347 43.9571 + 31.1306 10.6082 36.2612 + 33.6959 13.1735 38.8265 + 31.1306 15.7388 41.3918 + 8.0429 28.5653 18.3041 + 8.0429 33.6959 23.4347 + 13.1735 18.3041 13.1735 + 10.6082 20.8694 15.7388 + 13.1735 23.4347 18.3041 + 10.6082 26.0000 20.8694 + 13.1735 28.5653 23.4347 + 10.6082 31.1306 26.0000 + 13.1735 33.6959 28.5653 + 10.6082 36.2612 31.1306 + 13.1735 38.8265 33.6959 + 18.3041 13.1735 13.1735 + 15.7388 15.7388 15.7388 + 18.3041 18.3041 18.3041 + 15.7388 20.8694 20.8694 + 18.3041 23.4347 23.4347 + 15.7388 26.0000 26.0000 + 18.3041 28.5653 28.5653 + 15.7388 31.1306 31.1306 + 18.3041 33.6959 33.6959 + 15.7388 36.2612 36.2612 + 18.3041 38.8265 38.8265 + 20.8694 10.6082 15.7388 + 23.4347 13.1735 18.3041 + 20.8694 15.7388 20.8694 + 23.4347 18.3041 23.4347 + 20.8694 20.8694 26.0000 + 23.4347 23.4347 28.5653 + 20.8694 26.0000 31.1306 + 23.4347 28.5653 33.6959 + 20.8694 31.1306 36.2612 + 23.4347 33.6959 38.8265 + 20.8694 36.2612 41.3918 + 28.5653 8.0429 18.3041 + 26.0000 10.6082 20.8694 + 28.5653 13.1735 23.4347 + 26.0000 15.7388 26.0000 + 28.5653 18.3041 28.5653 + 26.0000 20.8694 31.1306 + 28.5653 23.4347 33.6959 + 26.0000 26.0000 36.2612 + 28.5653 28.5653 38.8265 + 26.0000 31.1306 41.3918 + 28.5653 33.6959 43.9571 + 33.6959 8.0429 23.4347 + 31.1306 10.6082 26.0000 + 33.6959 13.1735 28.5653 + 31.1306 15.7388 31.1306 + 33.6959 18.3041 33.6959 + 31.1306 20.8694 36.2612 + 33.6959 23.4347 38.8265 + 31.1306 26.0000 41.3918 + 33.6959 28.5653 43.9571 + 36.2612 10.6082 31.1306 + 38.8265 13.1735 33.6959 + 36.2612 15.7388 36.2612 + 38.8265 18.3041 38.8265 + 36.2612 20.8694 41.3918 + 13.1735 28.5653 13.1735 + 10.6082 31.1306 15.7388 + 13.1735 33.6959 18.3041 + 10.6082 36.2612 20.8694 + 13.1735 38.8265 23.4347 + 15.7388 20.8694 10.6082 + 18.3041 23.4347 13.1735 + 15.7388 26.0000 15.7388 + 18.3041 28.5653 18.3041 + 15.7388 31.1306 20.8694 + 18.3041 33.6959 23.4347 + 15.7388 36.2612 26.0000 + 18.3041 38.8265 28.5653 + 15.7388 41.3918 31.1306 + 20.8694 15.7388 10.6082 + 23.4347 18.3041 13.1735 + 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14.1114 + 32.7580 43.0193 17.3662 + 34.6338 32.7580 8.9807 + 37.8886 29.5032 8.9807 + 40.4539 35.3233 11.5461 + 40.4539 40.4539 16.6767 + 34.6338 43.0193 19.2420 + 37.8886 43.0193 22.4968 + 43.0193 29.5032 14.1114 + 43.0193 32.7580 17.3662 + 43.0193 34.6338 19.2420 + 43.0193 37.8886 22.4968 diff --git a/tests/IllustrativeExamples/Si275H172/Si275H172.refout b/tests/IllustrativeExamples/Si275H172/Si275H172.refout new file mode 100644 index 00000000..9bfbaec7 --- /dev/null +++ b/tests/IllustrativeExamples/Si275H172/Si275H172.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Nov 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 15-Nov-2019 Start time: 15:43:39 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 52.000000 52.000000 52.000000 +FD_GRID: 104 104 104 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 20 +NSTATES: 700 +EXCHANGE_CORRELATION: LDA_PZ +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +TOL_SCF: 1.00E-04 +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-04 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 0 +REFERENCE_CUTOFF: 0.50 +RHO_TRIGGER: 4 +FIX_RAND: 0 +PRINT_FORCES: 1 +PRINT_ATOMS: 0 +PRINT_EIGEN: 1 +PRINT_DENSITY: 0 +OUTPUT_FILE: ../mytests/SimHn/Si275H172.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.500000 (Bohr) +Output printed to : ../mytests/SimHn/Si275H172.out +Total number of atom types : 2 +Total number of atoms : 447 +Total number of electrons : 1272 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : ../psps/Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 4.58 4.58 4.58 +Number of atoms of type 1 : 275 +Atom type 2 (valence electrons) : H 1 +Pseudopotential : ../psps/H.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 3.14 3.14 3.14 +Number of atoms of type 2 : 172 +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6422274361E+00 2.973E-01 1987.428 +2 -2.6466590117E+00 4.982E-01 681.333 +3 -2.6573667882E+00 1.886E-01 683.259 +4 -2.6592242256E+00 5.378E-02 684.852 +5 -2.6595208232E+00 2.322E-02 689.543 +6 -2.6595220411E+00 2.272E-02 686.609 +7 -2.6595489124E+00 9.036E-03 690.469 +8 -2.6595532594E+00 2.863E-03 675.385 +9 -2.6595542760E+00 1.353E-03 673.885 +10 -2.6595539779E+00 1.067E-03 675.847 +11 -2.6595542679E+00 1.023E-04 673.289 +12 -2.6595542501E+00 1.046E-04 665.153 +13 -2.6595545701E+00 5.916E-05 670.341 +Total number of SCF: 13 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.6595545701E+00 (Ha/atom) +Total free energy : -1.1888208928E+03 (Ha) +Band structure energy : -4.5740904622E+02 (Ha) +Exchange correlation energy : -3.8483542271E+02 (Ha) +Self and correction energy : -3.8753262103E+03 (Ha) +Entropy*kb*T : -3.9482375985E-05 (Ha) +Fermi level : -1.3748044761E-01 (Ha) +Average force : 6.1836369892E-03 (Ha/Bohr) +Maximum force : 1.4430995460E-02 (Ha/Bohr) +Time for force calculation : 33.615 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 10889.764 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/IllustrativeExamples/Si275H172/Si275H172.refstatic b/tests/IllustrativeExamples/Si275H172/Si275H172.refstatic new file mode 100644 index 00000000..0992d61a --- /dev/null +++ b/tests/IllustrativeExamples/Si275H172/Si275H172.refstatic @@ -0,0 +1,453 @@ +*************************************************************************** +* M-SPARC (Nov 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 15-Nov-2019 Start time: 15:43:39 * +Atomic 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8.6837668191343E-05 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 + H 1.00 0 1 3 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/IllustrativeExamples/Si275H172/psps/Si.psp8 b/tests/IllustrativeExamples/Si275H172/psps/Si.psp8 new file mode 100644 index 00000000..5eeb5cff --- /dev/null +++ b/tests/IllustrativeExamples/Si275H172/psps/Si.psp8 @@ -0,0 +1,2466 @@ +Si ONCVPSP-4.0.1 r_core= 2.27252 3.58059 + 14.0000 4.0000 191023 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.1992453406594E+00 4.5206491848134E-01 + 1 0.0000000000000E+00 3.8978514860233E-11 -1.7407244395917E-10 + 2 1.0000000000000E-02 2.4502496983128E-02 5.8921333763900E-03 + 3 2.0000000000000E-02 4.9027403552261E-02 1.1647074114995E-02 + 4 3.0000000000000E-02 7.3596882919983E-02 1.7128687959206E-02 + 5 4.0000000000000E-02 9.8232607144734E-02 2.2202950422226E-02 + 6 5.0000000000000E-02 1.2295551552562E-01 2.6738984234711E-02 + 7 6.0000000000000E-02 1.4778557773582E-01 3.0610075991032E-02 + 8 7.0000000000000E-02 1.7274156322840E-01 3.3694665265036E-02 + 9 8.0000000000000E-02 1.9784081840911E-01 3.5877299640259E-02 + 10 9.0000000000000E-02 2.2309905302281E-01 3.7049549314787E-02 + 11 1.0000000000000E-01 2.4853013714276E-01 3.7110875196900E-02 + 12 1.1000000000000E-01 2.7414591008600E-01 3.5969444701912E-02 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5.8000000000000E+00 1.7892439169865E-03 1.7892870691538E-03 1.3027522857590E-12 + 582 5.8100000000000E+00 1.7641488372086E-03 1.7641913664262E-03 1.2315705582679E-12 + 583 5.8200000000000E+00 1.7394129955362E-03 1.7394549111649E-03 1.1642836600545E-12 + 584 5.8300000000000E+00 1.7150311285533E-03 1.7150724398077E-03 1.1006781635917E-12 + 585 5.8400000000000E+00 1.6909980519389E-03 1.6910387678898E-03 1.0405523549671E-12 + 586 5.8500000000000E+00 1.6673086592474E-03 1.6673487888242E-03 9.8371558647998E-13 + 587 5.8600000000000E+00 1.6439579207086E-03 1.6439974727013E-03 9.2998767035035E-13 + 588 5.8700000000000E+00 1.6209408820469E-03 1.6209798651087E-03 8.7919831289947E-13 + 589 5.8800000000000E+00 1.5982526633184E-03 1.5982910859675E-03 8.3118655921619E-13 + 590 5.8900000000000E+00 1.5758884577664E-03 1.5759263283886E-03 7.8580028039847E-13 + 591 5.9000000000000E+00 1.5538435306955E-03 1.5538808575461E-03 7.4289569768110E-13 + 592 5.9100000000000E+00 1.5321132183636E-03 1.5321500095695E-03 7.0233691801052E-13 + 593 5.9200000000000E+00 1.5106929268896E-03 1.5107291904515E-03 6.6399549854146E-13 + 594 5.9300000000000E+00 1.4895781311806E-03 1.4896138749748E-03 6.2775003824283E-13 + 595 5.9400000000000E+00 1.4687643738744E-03 1.4687996056552E-03 5.9348579860005E-13 + 596 5.9500000000000E+00 1.4482472642996E-03 1.4482819917008E-03 5.6109432881231E-13 + 597 5.9600000000000E+00 1.4280224774508E-03 1.4280567079878E-03 5.3047312111985E-13 + 598 5.9700000000000E+00 1.4080857529814E-03 1.4081194940534E-03 5.0152529006574E-13 + 599 5.9800000000000E+00 1.3884328942115E-03 1.3884661531029E-03 4.7415926130778E-13 + 600 5.9900000000000E+00 1.3690597671510E-03 1.3690925510336E-03 4.4828847769701E-13 + +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39736 5 8 4.77946 + 1 3.56481 -0.14998 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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/MD/NVE/Si64/Si.psp8 b/tests/MD/NVE/Si64/Si.psp8 new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/tests/MD/NVE/Si64/Si.psp8 @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.0237207847988E+00 3.7427701812917E-01 + 1 0.0000000000000E+00 2.9456992400867E-13 -4.4412806765592E-12 + 2 1.0000000000000E-02 2.9609322907980E-02 -1.9314684904104E-02 + 3 2.0000000000000E-02 5.9205263038517E-02 -3.8607377407385E-02 + 4 3.0000000000000E-02 8.8774428110458E-02 -5.7856062570533E-02 + 5 4.0000000000000E-02 1.1830340688711E-01 -7.7038680625911E-02 + 6 5.0000000000000E-02 1.4777875982806E-01 -9.6133105183895E-02 + 7 6.0000000000000E-02 1.7718700989638E-01 -1.1511712218068E-01 + 8 7.0000000000000E-02 2.0651463357255E-01 -1.3396840980953E-01 + 9 8.0000000000000E-02 2.3574805212630E-01 -1.5266451967291E-01 + 10 9.0000000000000E-02 2.6487362319713E-01 -1.7118285938766E-01 + 11 1.0000000000000E-01 2.9387763273390E-01 -1.8950067686844E-01 + 12 1.1000000000000E-01 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Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/tests/MD/NVE/Si64/Si64.inpt b/tests/MD/NVE/Si64/Si64.inpt new file mode 100644 index 00000000..a848d91c --- /dev/null +++ b/tests/MD/NVE/Si64/Si64.inpt @@ -0,0 +1,21 @@ +CELL: 20.40 20.40 20.40 +FD_GRID: 44 44 44 +FD_ORDER: 12 +CHEB_DEGREE: 25 +EXCHANGE_CORRELATION: LDA_PW +ELEC_TEMP_TYPE: fermi-dirac +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +MIXING_PARAMETER: 0.3 +BOUNDARY_CONDITION: 2 +TOL_SCF: 1e-4 +NSTATES: 140 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker + +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1 +MD_NSTEP: 25 +ION_TEMP: 315.773 +ION_ELEC_EQT: 1 diff --git a/tests/MD/NVE/Si64/Si64.ion b/tests/MD/NVE/Si64/Si64.ion new file mode 100644 index 00000000..5de08923 --- /dev/null +++ b/tests/MD/NVE/Si64/Si64.ion @@ -0,0 +1,85 @@ +#========================= +# 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: Si # atom type followed with valence charge +N_TYPE_ATOM: 64 # number of atoms of this type +PSEUDO_POT: Si.psp8 +ATOMIC_MASS: 28.0855 +COORD: # coordinates follows + 0.0 0.0 10.199999999999999 + 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17.849999999999998 12.750000000000000 7.649999999999999 + 15.299999999999999 15.299999999999999 10.199999999999999 + 17.849999999999998 17.849999999999998 12.750000000000000 + 15.299999999999999 15.299999999999999 0 + 17.849999999999998 17.849999999999998 2.550000000000000 diff --git a/tests/MD/NVE/Si64/Si64.refaimd b/tests/MD/NVE/Si64/Si64.refaimd new file mode 100644 index 00000000..5941e80c --- /dev/null +++ b/tests/MD/NVE/Si64/Si64.refaimd @@ -0,0 +1,4975 @@ +:MDSTEP: 1 +:R: + 0.0000000000E+00 0.0000000000E+00 1.0200000000E+01 + 2.5500000000E+00 2.5500000000E+00 1.2750000000E+01 + 0.0000000000E+00 5.1000000000E+00 1.5300000000E+01 + 2.5500000000E+00 7.6500000000E+00 1.7850000000E+01 + 5.1000000000E+00 0.0000000000E+00 1.5300000000E+01 + 7.6500000000E+00 2.5500000000E+00 1.7850000000E+01 + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 2.5500000000E+00 2.5500000000E+00 2.5500000000E+00 + 0.0000000000E+00 5.1000000000E+00 5.1000000000E+00 + 2.5500000000E+00 7.6500000000E+00 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-8.5827550030E-03 5.3101520964E-03 + 6.6199048368E-03 9.2074715197E-03 1.7507378665E-02 + -1.9967598784E-02 -1.4199453363E-02 -4.1502889312E-03 + 3.2630266660E-03 1.7668011535E-03 -5.8728784941E-03 + -4.5861673426E-03 -9.0250574968E-04 6.8831044613E-03 + -1.5188524799E-02 -4.4408014355E-04 -7.9161947555E-03 + -8.7810363557E-03 2.3666534349E-02 7.0013991257E-03 + 6.4037096414E-03 -1.7910461839E-02 -3.2221375057E-03 + 7.5811875852E-03 -6.2768373083E-03 -1.5420369705E-02 + -8.9459791283E-03 -7.2515264544E-04 8.1636681124E-03 + -1.6518694611E-02 -6.6813871505E-03 2.5952936211E-03 + 1.1265928794E-02 1.1279587731E-02 -2.0075560747E-02 + 8.3929861477E-03 -2.9838861685E-03 -4.4820695296E-03 + 1.2239539095E-03 -1.4673447689E-03 6.3723856666E-03 + -6.2708560803E-03 1.9536001776E-02 1.5500166927E-02 + -2.0469686985E-03 5.7205285250E-04 -1.0673114619E-02 + 7.8112080554E-03 -3.9440477442E-03 1.0805318080E-02 + 1.2646661048E-02 -8.8671719297E-03 -8.9814200135E-03 + 2.0942643981E-02 -4.3053115856E-03 1.8548479309E-04 + 2.8910749590E-03 2.0642881364E-02 1.7061447333E-02 + -5.2666562732E-03 3.9932681990E-03 -6.3609821143E-03 + -5.6013535359E-03 -1.2069306807E-03 2.3963756018E-04 + -2.2003222169E-03 2.0364898889E-02 -2.9521538012E-03 + 8.1401609966E-03 4.8283487745E-03 1.1333639807E-03 + -1.6880286416E-03 -1.0577770759E-03 -1.4365058942E-02 + -1.5185350072E-02 -1.6490126954E-03 5.4182668694E-03 + 1.1302875304E-02 1.3330882226E-04 2.1720859975E-02 + -2.1083314154E-02 8.1780912410E-03 -6.4402579604E-03 + -3.6435363875E-04 -1.9669843528E-03 1.6296145864E-02 + 2.6183470249E-02 -2.6800464010E-04 -4.1886953663E-03 + -4.1360044467E-03 2.8703029311E-03 9.5170854518E-03 + 3.8829940384E-04 3.1108727683E-03 1.1199540368E-02 + -7.3574646707E-04 -1.1583335573E-02 -3.5198018471E-03 + 2.1914457271E-02 -9.1337154130E-03 -5.9838558356E-03 + -8.8219652812E-04 -4.5764232486E-04 -2.3574992262E-03 +:TEL: 1.0772409382E+02 +:TIO: 1.0772409382E+02 +:TE: -3.9619209626E+00 diff --git a/tests/MD/NVE/Si64/Si64.refout b/tests/MD/NVE/Si64/Si64.refout new file mode 100644 index 00000000..501d1cc0 --- /dev/null +++ b/tests/MD/NVE/Si64/Si64.refout @@ -0,0 +1,705 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 17:14:04 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 20.400000 20.400000 20.400000 +FD_GRID: 44 44 44 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.000999993 +CHEB_DEGREE: 25 +NSTATES: 140 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1.00 +MD_NSTEP: 25 +ION_ELEC_EQT: 1 +ION_TEMP: 315.773000 +TOL_SCF: 1.00E-04 +TOL_POISSON: 1.00E-06 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-06 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.15E-04 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: MD/NVE/Si64/Si64.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.463636 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : MD/NVE/Si64/Si64.out +Total number of atom types : 1 +Total number of atoms : 64 +Total number of electrons : 256 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Atomic mass : 28.085500000000000 +Pseudocharge radii of atom type 1 : 6.49 6.49 6.49 +Number of atoms of type 1 : 64 +Estimated total memory usage : 604.41 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9639441619E+00 1.865E-01 53.685 +2 -3.9654149232E+00 1.442E-01 18.380 +3 -3.9631664179E+00 1.895E-02 18.040 +4 -3.9633106021E+00 1.423E-02 18.367 +5 -3.9633413035E+00 2.494E-03 17.187 +6 -3.9633513631E+00 1.379E-03 17.606 +7 -3.9633548606E+00 5.949E-04 17.196 +8 -3.9633555256E+00 3.963E-04 17.430 +9 -3.9633559853E+00 1.883E-04 17.500 +10 -3.9633561238E+00 9.527E-05 17.623 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9633561238E+00 (Ha/atom) +Total free energy : -2.5365479192E+02 (Ha) +Band structure energy : 8.4159343197E+00 (Ha) +Exchange correlation energy : -7.7050418888E+01 (Ha) +Self and correction energy : -8.1749461407E+02 (Ha) +Entropy*kb*T : -2.9945334984E-06 (Ha) +Fermi level : 2.3300220827E-01 (Ha) +Average force : 1.2809446037E-04 (Ha/Bohr) +Maximum force : 2.9314842575E-04 (Ha/Bohr) +Time for force calculation : 2.235 (sec) +Relax time : 234.427 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9634230465E+00 1.094E-02 18.602 +2 -3.9633916147E+00 7.892E-03 18.602 +3 -3.9633532288E+00 2.297E-03 18.037 +4 -3.9633516185E+00 1.401E-03 18.220 +5 -3.9633495439E+00 5.994E-04 18.088 +6 -3.9633495501E+00 1.325E-04 17.345 +7 -3.9633495281E+00 1.023E-04 16.492 +8 -3.9633495221E+00 3.226E-05 17.934 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9633495221E+00 (Ha/atom) +Total free energy : -2.5365436941E+02 (Ha) +Band structure energy : 8.4155101460E+00 (Ha) +Exchange correlation energy : -7.7050413078E+01 (Ha) +Self and correction energy : -8.1749599906E+02 (Ha) +Entropy*kb*T : -3.1464131699E-06 (Ha) +Fermi level : 2.3288408716E-01 (Ha) +Average force : 1.5804714867E-03 (Ha/Bohr) +Maximum force : 2.8177794049E-03 (Ha/Bohr) +Time for force calculation : 1.988 (sec) +Relax time : 145.358 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9634016848E+00 1.090E-02 17.522 +2 -3.9633707893E+00 7.805E-03 17.523 +3 -3.9633335035E+00 2.256E-03 18.286 +4 -3.9633313439E+00 1.244E-03 16.926 +5 -3.9633297510E+00 5.876E-04 17.425 +6 -3.9633297781E+00 1.316E-04 17.311 +7 -3.9633297246E+00 9.374E-05 17.070 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9633297246E+00 (Ha/atom) +Total free energy : -2.5365310238E+02 (Ha) +Band structure energy : 8.4144933937E+00 (Ha) +Exchange correlation energy : -7.7050505377E+01 (Ha) +Self and correction energy : -8.1749458811E+02 (Ha) +Entropy*kb*T : -3.1273633816E-06 (Ha) +Fermi level : 2.3289777644E-01 (Ha) +Average force : 3.1879483790E-03 (Ha/Bohr) +Maximum force : 5.6373642652E-03 (Ha/Bohr) +Time for force calculation : 1.932 (sec) +Relax time : 125.425 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9632990787E+00 1.808E-03 16.665 +2 -3.9632988698E+00 1.338E-03 16.666 +3 -3.9632975720E+00 4.598E-04 17.484 +4 -3.9632976022E+00 3.522E-04 17.299 +5 -3.9632973545E+00 1.121E-04 17.267 +6 -3.9632974129E+00 6.198E-05 17.805 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9632974129E+00 (Ha/atom) +Total free energy : -2.5365103443E+02 (Ha) +Band structure energy : 8.4128993120E+00 (Ha) +Exchange correlation energy : -7.7050664868E+01 (Ha) +Self and correction energy : -8.1749378516E+02 (Ha) +Entropy*kb*T : -2.8656557564E-06 (Ha) +Fermi level : 2.3291227877E-01 (Ha) +Average force : 4.6736024076E-03 (Ha/Bohr) +Maximum force : 8.3424689529E-03 (Ha/Bohr) +Time for force calculation : 2.135 (sec) +Relax time : 107.245 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9632547264E+00 1.676E-03 18.469 +2 -3.9632549023E+00 1.266E-03 18.470 +3 -3.9632538435E+00 4.805E-04 17.250 +4 -3.9632536625E+00 3.689E-04 17.388 +5 -3.9632532571E+00 1.341E-04 16.927 +6 -3.9632535010E+00 7.750E-05 17.522 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9632535010E+00 (Ha/atom) +Total free energy : -2.5364822407E+02 (Ha) +Band structure energy : 8.4106644410E+00 (Ha) +Exchange correlation energy : -7.7050830661E+01 (Ha) +Self and correction energy : -8.1749282398E+02 (Ha) +Entropy*kb*T : -2.4187655630E-06 (Ha) +Fermi level : 2.3292068778E-01 (Ha) +Average force : 6.1764605777E-03 (Ha/Bohr) +Maximum force : 1.1171726619E-02 (Ha/Bohr) +Time for force calculation : 1.928 (sec) +Relax time : 107.753 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9631987777E+00 1.284E-03 17.876 +2 -3.9631990270E+00 9.298E-04 17.877 +3 -3.9631986868E+00 2.637E-04 17.452 +4 -3.9631989617E+00 2.087E-04 17.776 +5 -3.9631987600E+00 1.049E-04 17.154 +6 -3.9631987175E+00 5.292E-05 17.945 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9631987175E+00 (Ha/atom) +Total free energy : -2.5364471792E+02 (Ha) +Band structure energy : 8.4079420220E+00 (Ha) +Exchange correlation energy : -7.7051026717E+01 (Ha) +Self and correction energy : -8.1749194301E+02 (Ha) +Entropy*kb*T : -1.8731981972E-06 (Ha) +Fermi level : 2.3291825767E-01 (Ha) +Average force : 7.6281701212E-03 (Ha/Bohr) +Maximum force : 1.4040940763E-02 (Ha/Bohr) +Time for force calculation : 2.255 (sec) +Relax time : 109.478 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9631346842E+00 1.236E-03 18.684 +2 -3.9631350734E+00 9.009E-04 18.684 +3 -3.9631352736E+00 2.046E-04 17.979 +4 -3.9631351434E+00 1.589E-04 17.305 +5 -3.9631351949E+00 8.284E-05 17.088 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9631351949E+00 (Ha/atom) +Total free energy : -2.5364065247E+02 (Ha) +Band structure energy : 8.4048298594E+00 (Ha) +Exchange correlation energy : -7.7051238253E+01 (Ha) +Self and correction energy : -8.1749096970E+02 (Ha) +Entropy*kb*T : -1.3243966747E-06 (Ha) +Fermi level : 2.3289073396E-01 (Ha) +Average force : 9.0400258319E-03 (Ha/Bohr) +Maximum force : 1.6778960690E-02 (Ha/Bohr) +Time for force calculation : 2.342 (sec) +Relax time : 92.362 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9630659442E+00 1.845E-03 17.847 +2 -3.9630656018E+00 1.375E-03 17.848 +3 -3.9630643896E+00 5.176E-04 17.593 +4 -3.9630642267E+00 3.824E-04 17.493 +5 -3.9630641066E+00 1.187E-04 16.677 +6 -3.9630640055E+00 7.524E-05 17.711 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9630640055E+00 (Ha/atom) +Total free energy : -2.5363609635E+02 (Ha) +Band structure energy : 8.4016127673E+00 (Ha) +Exchange correlation energy : -7.7051470847E+01 (Ha) +Self and correction energy : -8.1748975830E+02 (Ha) +Entropy*kb*T : -8.5299219502E-07 (Ha) +Fermi level : 2.3281983736E-01 (Ha) +Average force : 1.0345439296E-02 (Ha/Bohr) +Maximum force : 1.9536339168E-02 (Ha/Bohr) +Time for force calculation : 2.132 (sec) +Relax time : 108.449 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9629889714E+00 1.701E-03 17.398 +2 -3.9629888510E+00 1.293E-03 17.398 +3 -3.9629877357E+00 4.886E-04 17.911 +4 -3.9629877914E+00 3.784E-04 18.151 +5 -3.9629876913E+00 1.051E-04 17.099 +6 -3.9629874627E+00 7.480E-05 17.831 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9629874627E+00 (Ha/atom) +Total free energy : -2.5363119762E+02 (Ha) +Band structure energy : 8.3980930627E+00 (Ha) +Exchange correlation energy : -7.7051623249E+01 (Ha) +Self and correction energy : -8.1748867905E+02 (Ha) +Entropy*kb*T : -5.1682050577E-07 (Ha) +Fermi level : 2.3266171368E-01 (Ha) +Average force : 1.1596826686E-02 (Ha/Bohr) +Maximum force : 2.2064237713E-02 (Ha/Bohr) +Time for force calculation : 2.078 (sec) +Relax time : 109.578 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9629071219E+00 1.154E-03 17.849 +2 -3.9629075994E+00 8.539E-04 17.849 +3 -3.9629076232E+00 2.349E-04 18.123 +4 -3.9629075348E+00 1.918E-04 17.537 +5 -3.9629074385E+00 8.555E-05 16.813 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9629074385E+00 (Ha/atom) +Total free energy : -2.5362607606E+02 (Ha) +Band structure energy : 8.3947429726E+00 (Ha) +Exchange correlation energy : -7.7051765146E+01 (Ha) +Self and correction energy : -8.1748761958E+02 (Ha) +Entropy*kb*T : -3.2695878383E-07 (Ha) +Fermi level : 2.3236122990E-01 (Ha) +Average force : 1.2739200432E-02 (Ha/Bohr) +Maximum force : 2.4555459133E-02 (Ha/Bohr) +Time for force calculation : 2.063 (sec) +Relax time : 90.818 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9628278026E+00 1.690E-03 16.390 +2 -3.9628277196E+00 1.291E-03 16.391 +3 -3.9628265117E+00 5.013E-04 15.864 +4 -3.9628266005E+00 3.881E-04 16.197 +5 -3.9628261501E+00 1.053E-04 16.556 +6 -3.9628261842E+00 6.915E-05 17.019 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9628261842E+00 (Ha/atom) +Total free energy : -2.5362087579E+02 (Ha) +Band structure energy : 8.3912318716E+00 (Ha) +Exchange correlation energy : -7.7051781225E+01 (Ha) +Self and correction energy : -8.1748660532E+02 (Ha) +Entropy*kb*T : -2.4772560811E-07 (Ha) +Fermi level : 2.3190459260E-01 (Ha) +Average force : 1.3805602597E-02 (Ha/Bohr) +Maximum force : 2.6732054676E-02 (Ha/Bohr) +Time for force calculation : 1.992 (sec) +Relax time : 101.437 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9627482173E+00 1.854E-03 17.736 +2 -3.9627478362E+00 1.394E-03 17.736 +3 -3.9627462780E+00 5.584E-04 16.867 +4 -3.9627460597E+00 3.997E-04 17.018 +5 -3.9627457037E+00 1.095E-04 16.833 +6 -3.9627459106E+00 7.492E-05 16.521 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9627459106E+00 (Ha/atom) +Total free energy : -2.5361573828E+02 (Ha) +Band structure energy : 8.3881897908E+00 (Ha) +Exchange correlation energy : -7.7051757744E+01 (Ha) +Self and correction energy : -8.1748565430E+02 (Ha) +Entropy*kb*T : -2.1521410603E-07 (Ha) +Fermi level : 2.3136841999E-01 (Ha) +Average force : 1.4753971044E-02 (Ha/Bohr) +Maximum force : 2.8781959836E-02 (Ha/Bohr) +Time for force calculation : 1.950 (sec) +Relax time : 104.058 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9626684263E+00 1.124E-03 16.911 +2 -3.9626689457E+00 8.562E-04 16.912 +3 -3.9626687352E+00 2.653E-04 16.040 +4 -3.9626687012E+00 2.236E-04 15.860 +5 -3.9626688998E+00 7.680E-05 15.788 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9626688998E+00 (Ha/atom) +Total free energy : -2.5361080958E+02 (Ha) +Band structure energy : 8.3853706501E+00 (Ha) +Exchange correlation energy : -7.7051549142E+01 (Ha) +Self and correction energy : -8.1748477826E+02 (Ha) +Entropy*kb*T : -1.9382142645E-07 (Ha) +Fermi level : 2.3081215452E-01 (Ha) +Average force : 1.5568786054E-02 (Ha/Bohr) +Maximum force : 3.0482242183E-02 (Ha/Bohr) +Time for force calculation : 1.864 (sec) +Relax time : 83.480 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9625959169E+00 9.923E-04 17.459 +2 -3.9625965573E+00 7.206E-04 17.459 +3 -3.9625964874E+00 1.737E-04 15.954 +4 -3.9625965633E+00 1.414E-04 16.575 +5 -3.9625965686E+00 6.268E-05 16.169 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9625965686E+00 (Ha/atom) +Total free energy : -2.5360618039E+02 (Ha) +Band structure energy : 8.3831246214E+00 (Ha) +Exchange correlation energy : -7.7051251451E+01 (Ha) +Self and correction energy : -8.1748398280E+02 (Ha) +Entropy*kb*T : -1.7569340408E-07 (Ha) +Fermi level : 2.3026192381E-01 (Ha) +Average force : 1.6287009793E-02 (Ha/Bohr) +Maximum force : 3.1936501115E-02 (Ha/Bohr) +Time for force calculation : 1.884 (sec) +Relax time : 85.724 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9625317012E+00 1.079E-03 17.305 +2 -3.9625314393E+00 8.186E-04 17.306 +3 -3.9625311734E+00 2.610E-04 15.876 +4 -3.9625311592E+00 2.175E-04 15.730 +5 -3.9625313051E+00 8.394E-05 16.131 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9625313051E+00 (Ha/atom) +Total free energy : -2.5360200353E+02 (Ha) +Band structure energy : 8.3812903723E+00 (Ha) +Exchange correlation energy : -7.7050765617E+01 (Ha) +Self and correction energy : -8.1748326950E+02 (Ha) +Entropy*kb*T : -1.5772582922E-07 (Ha) +Fermi level : 2.2973902185E-01 (Ha) +Average force : 1.6873750639E-02 (Ha/Bohr) +Maximum force : 3.3039325613E-02 (Ha/Bohr) +Time for force calculation : 2.054 (sec) +Relax time : 84.558 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9624749573E+00 1.139E-03 16.309 +2 -3.9624746481E+00 8.400E-04 16.309 +3 -3.9624744404E+00 2.859E-04 15.686 +4 -3.9624742625E+00 2.131E-04 16.510 +5 -3.9624742240E+00 9.017E-05 16.345 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9624742240E+00 (Ha/atom) +Total free energy : -2.5359835034E+02 (Ha) +Band structure energy : 8.3803375732E+00 (Ha) +Exchange correlation energy : -7.7050164931E+01 (Ha) +Self and correction energy : -8.1748263633E+02 (Ha) +Entropy*kb*T : -1.4174827719E-07 (Ha) +Fermi level : 2.2925332174E-01 (Ha) +Average force : 1.7334945441E-02 (Ha/Bohr) +Maximum force : 3.3954769044E-02 (Ha/Bohr) +Time for force calculation : 1.834 (sec) +Relax time : 83.415 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9624299711E+00 1.791E-03 17.078 +2 -3.9624288604E+00 1.374E-03 17.078 +3 -3.9624271822E+00 5.716E-04 15.699 +4 -3.9624272751E+00 4.292E-04 15.616 +5 -3.9624268170E+00 1.408E-04 15.596 +6 -3.9624267651E+00 7.681E-05 15.513 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9624267651E+00 (Ha/atom) +Total free energy : -2.5359531297E+02 (Ha) +Band structure energy : 8.3797162927E+00 (Ha) +Exchange correlation energy : -7.7049326982E+01 (Ha) +Self and correction energy : -8.1748207919E+02 (Ha) +Entropy*kb*T : -1.2813042841E-07 (Ha) +Fermi level : 2.2881299210E-01 (Ha) +Average force : 1.7670388384E-02 (Ha/Bohr) +Maximum force : 3.4487617753E-02 (Ha/Bohr) +Time for force calculation : 2.041 (sec) +Relax time : 98.743 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9623929759E+00 1.752E-03 16.048 +2 -3.9623919354E+00 1.328E-03 16.048 +3 -3.9623904466E+00 5.464E-04 17.248 +4 -3.9623902587E+00 3.838E-04 16.678 +5 -3.9623900826E+00 1.312E-04 15.526 +6 -3.9623901402E+00 7.133E-05 15.535 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9623901402E+00 (Ha/atom) +Total free energy : -2.5359296897E+02 (Ha) +Band structure energy : 8.3801810962E+00 (Ha) +Exchange correlation energy : -7.7048387855E+01 (Ha) +Self and correction energy : -8.1748159246E+02 (Ha) +Entropy*kb*T : -1.1679389307E-07 (Ha) +Fermi level : 2.2843190639E-01 (Ha) +Average force : 1.7867747459E-02 (Ha/Bohr) +Maximum force : 3.4816922023E-02 (Ha/Bohr) +Time for force calculation : 1.779 (sec) +Relax time : 99.799 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9623652854E+00 1.178E-03 16.161 +2 -3.9623648071E+00 8.846E-04 16.161 +3 -3.9623643198E+00 3.233E-04 15.747 +4 -3.9623643822E+00 2.442E-04 16.622 +5 -3.9623643772E+00 9.515E-05 15.736 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9623643772E+00 (Ha/atom) +Total free energy : -2.5359132014E+02 (Ha) +Band structure energy : 8.3810445346E+00 (Ha) +Exchange correlation energy : -7.7047179684E+01 (Ha) +Self and correction energy : -8.1748116986E+02 (Ha) +Entropy*kb*T : -1.0815647750E-07 (Ha) +Fermi level : 2.2811234784E-01 (Ha) +Average force : 1.7941148673E-02 (Ha/Bohr) +Maximum force : 3.4707208246E-02 (Ha/Bohr) +Time for force calculation : 2.005 (sec) +Relax time : 82.929 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9623516491E+00 1.463E-03 16.645 +2 -3.9623510199E+00 1.129E-03 16.645 +3 -3.9623498434E+00 4.561E-04 15.882 +4 -3.9623500291E+00 3.545E-04 15.843 +5 -3.9623493948E+00 9.854E-05 16.793 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9623493948E+00 (Ha/atom) +Total free energy : -2.5359036126E+02 (Ha) +Band structure energy : 8.3831103844E+00 (Ha) +Exchange correlation energy : -7.7045896026E+01 (Ha) +Self and correction energy : -8.1748080505E+02 (Ha) +Entropy*kb*T : -1.0172112716E-07 (Ha) +Fermi level : 2.2786535874E-01 (Ha) +Average force : 1.7867499240E-02 (Ha/Bohr) +Maximum force : 3.4433878686E-02 (Ha/Bohr) +Time for force calculation : 2.195 (sec) +Relax time : 84.605 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9623496275E+00 1.894E-03 16.388 +2 -3.9623482883E+00 1.454E-03 16.389 +3 -3.9623463126E+00 6.143E-04 16.210 +4 -3.9623463436E+00 4.401E-04 15.735 +5 -3.9623458811E+00 1.431E-04 16.661 +6 -3.9623460197E+00 7.132E-05 16.080 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9623460197E+00 (Ha/atom) +Total free energy : -2.5359014526E+02 (Ha) +Band structure energy : 8.3855549041E+00 (Ha) +Exchange correlation energy : -7.7044350763E+01 (Ha) +Self and correction energy : -8.1748049188E+02 (Ha) +Entropy*kb*T : -9.8410949194E-08 (Ha) +Fermi level : 2.2768581521E-01 (Ha) +Average force : 1.7677746867E-02 (Ha/Bohr) +Maximum force : 3.3651837558E-02 (Ha/Bohr) +Time for force calculation : 1.937 (sec) +Relax time : 100.353 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9623542593E+00 1.354E-03 16.011 +2 -3.9623536736E+00 1.012E-03 16.012 +3 -3.9623530515E+00 3.942E-04 16.240 +4 -3.9623527811E+00 2.805E-04 15.988 +5 -3.9623527345E+00 1.253E-04 15.799 +6 -3.9623528492E+00 6.478E-05 17.287 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9623528492E+00 (Ha/atom) +Total free energy : -2.5359058235E+02 (Ha) +Band structure energy : 8.3889787565E+00 (Ha) +Exchange correlation energy : -7.7042730091E+01 (Ha) +Self and correction energy : -8.1748022469E+02 (Ha) +Entropy*kb*T : -9.7492741904E-08 (Ha) +Fermi level : 2.2757887858E-01 (Ha) +Average force : 1.7364489139E-02 (Ha/Bohr) +Maximum force : 3.2745005465E-02 (Ha/Bohr) +Time for force calculation : 1.944 (sec) +Relax time : 101.880 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9623702522E+00 1.272E-03 16.956 +2 -3.9623696092E+00 9.587E-04 16.956 +3 -3.9623688437E+00 3.694E-04 16.526 +4 -3.9623690570E+00 2.756E-04 16.394 +5 -3.9623688831E+00 1.140E-04 15.563 +6 -3.9623687677E+00 6.269E-05 15.526 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9623687677E+00 (Ha/atom) +Total free energy : -2.5359160113E+02 (Ha) +Band structure energy : 8.3926478559E+00 (Ha) +Exchange correlation energy : -7.7040901949E+01 (Ha) +Self and correction energy : -8.1747999848E+02 (Ha) +Entropy*kb*T : -9.8757343424E-08 (Ha) +Fermi level : 2.2753817664E-01 (Ha) +Average force : 1.6947632225E-02 (Ha/Bohr) +Maximum force : 3.1472419398E-02 (Ha/Bohr) +Time for force calculation : 1.850 (sec) +Relax time : 99.325 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9623958276E+00 1.617E-03 16.720 +2 -3.9623949795E+00 1.222E-03 16.721 +3 -3.9623938269E+00 4.938E-04 16.018 +4 -3.9623935495E+00 3.539E-04 15.750 +5 -3.9623934310E+00 1.324E-04 16.441 +6 -3.9623935204E+00 6.851E-05 16.157 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9623935204E+00 (Ha/atom) +Total free energy : -2.5359318531E+02 (Ha) +Band structure energy : 8.3973095046E+00 (Ha) +Exchange correlation energy : -7.7039029660E+01 (Ha) +Self and correction energy : -8.1747980878E+02 (Ha) +Entropy*kb*T : -1.0230362355E-07 (Ha) +Fermi level : 2.2756171406E-01 (Ha) +Average force : 1.6413963368E-02 (Ha/Bohr) +Maximum force : 3.0041707915E-02 (Ha/Bohr) +Time for force calculation : 1.953 (sec) +Relax time : 100.093 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9624267776E+00 1.499E-03 16.161 +2 -3.9624259677E+00 1.134E-03 16.162 +3 -3.9624248799E+00 4.490E-04 15.453 +4 -3.9624250453E+00 3.324E-04 15.820 +5 -3.9624247754E+00 1.248E-04 17.209 +6 -3.9624246797E+00 6.802E-05 16.220 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9624246797E+00 (Ha/atom) +Total free energy : -2.5359517950E+02 (Ha) +Band structure energy : 8.4020063868E+00 (Ha) +Exchange correlation energy : -7.7036969989E+01 (Ha) +Self and correction energy : -8.1747965174E+02 (Ha) +Entropy*kb*T : -1.0770649598E-07 (Ha) +Fermi level : 2.2763859598E-01 (Ha) +Average force : 1.5798249859E-02 (Ha/Bohr) +Maximum force : 2.8359841684E-02 (Ha/Bohr) +Time for force calculation : 2.064 (sec) +Relax time : 100.613 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 2642.468 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MD/NVE/Si64/Si64.refrestart b/tests/MD/NVE/Si64/Si64.refrestart new file mode 100644 index 00000000..0786d033 --- /dev/null +++ b/tests/MD/NVE/Si64/Si64.refrestart @@ -0,0 +1,133 @@ +:MDSTEP: 25 +:R: + 2.0382197433E+01 5.3375612267E-03 1.0086591679E+01 + 2.5668190620E+00 2.5283356636E+00 1.2620426809E+01 + 9.4528345653E-02 5.0466116487E+00 1.5227361567E+01 + 2.7211041458E+00 7.7161083485E+00 1.7844953572E+01 + 4.9865006926E+00 2.3850701560E-02 1.5491666493E+01 + 7.7734176721E+00 2.5318104042E+00 1.7909307314E+01 + 2.0323939543E+01 2.1792721072E-02 7.9921879277E-02 + 2.4288285810E+00 2.5730975341E+00 2.5885420011E+00 + 2.1701255627E-02 5.1945666094E+00 5.1329227683E+00 + 2.6929828288E+00 7.5430515799E+00 7.6124569813E+00 + 3.4026553582E-02 1.0117525517E+01 1.0104503653E+01 + 2.6808784662E+00 1.2812945073E+01 1.2665573705E+01 + 1.1204603142E-01 1.5331631086E+01 1.5407214598E+01 + 2.4106745707E+00 1.7855834763E+01 1.7929537236E+01 + 5.1100046310E+00 2.0334122604E+01 5.1617212207E+00 + 7.7428831935E+00 2.4705155244E+00 7.5132215939E+00 + 5.0653018490E+00 4.9841650767E+00 1.0051974679E+01 + 7.6102285665E+00 7.6215579072E+00 1.2791366889E+01 + 5.1621584931E+00 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1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/tests/MD/NVE/Si8/Si8.aimd b/tests/MD/NVE/Si8/Si8.aimd new file mode 100644 index 00000000..cd45b2b0 --- /dev/null +++ b/tests/MD/NVE/Si8/Si8.aimd @@ -0,0 +1,775 @@ +:MDSTEP: 1 +:R: + 0.0000000000 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+BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PW +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 25 + +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1 +MD_NSTEP: 25 +ION_TEMP: 315.773 +ION_ELEC_EQT: 1 +PRINT_RESTART_FQ: 5 +RESTART_FLAG: 0 + +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_VELS: 1 diff --git a/tests/MD/NVE/Si8/Si8.ion b/tests/MD/NVE/Si8/Si8.ion new file mode 100644 index 00000000..10c54a8b --- /dev/null +++ b/tests/MD/NVE/Si8/Si8.ion @@ -0,0 +1,30 @@ +#========================= +# 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: Si # atom type followed with valence charge +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +ATOMIC_MASS: 28.0855 +COORD_FRAC: # coordinates follows +0.00 0.00 0.00 +0.50 0.50 0.00 +0.00 0.50 0.50 +0.50 0.00 0.50 +0.25 0.25 0.25 +0.75 0.75 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7.4123389121E+00 2.7939494426E+00 7.7068680065E+00 +:V: + -1.8293716140E-04 -5.1733733835E-06 -3.7844169174E-04 + -1.4573069244E-04 1.8927968425E-04 4.0552615498E-04 + 2.0181372680E-04 -1.0054921670E-04 -2.5199621840E-05 + 7.4003175349E-06 -3.2216326899E-05 1.9735735885E-05 + -8.3871994278E-05 -3.3586770428E-04 -1.8108491332E-04 + 2.1061992142E-04 5.2152450958E-05 1.3440063334E-04 + 1.9880726604E-04 -6.5535644712E-05 1.8649975167E-05 + -2.0610138368E-04 2.9791013077E-04 6.4137275284E-06 +:F: + -1.4257302281E-02 1.0925366221E-02 -2.4389826086E-02 + -1.1125399025E-02 1.2969701338E-02 2.2377731648E-02 + 2.8588634568E-03 -3.4650056464E-03 -2.1412251514E-03 + 5.0555172698E-03 -1.2597001997E-02 5.5934811813E-03 + -5.6121181530E-03 -1.1657182012E-02 3.6290843796E-04 + 4.6346385976E-03 -6.4879155382E-03 2.0666897363E-02 + 1.5652405836E-02 4.0286146093E-04 -1.3182513304E-02 + 2.7933942980E-03 9.9091761737E-03 -9.2874540888E-03 +:TEL: 6.5005093914E+02 +:TIO: 6.5005093914E+02 +:TE: -3.9168416518E+00 +:MDSTEP: 25 +:R: + 1.0126331123E+01 1.0078314492E+01 9.9970189831E+00 + 5.0515241147E+00 5.1747541687E+00 2.4154275761E-01 + 1.8385324829E-01 5.0205963076E+00 5.1050440621E+00 + 5.1044669168E+00 4.8787498803E-02 5.0965882984E+00 + 2.4962059390E+00 2.3075808755E+00 2.3878256806E+00 + 7.8173709930E+00 7.7653452354E+00 2.5280863650E+00 + 2.6163826408E+00 7.5981905652E+00 7.7369157167E+00 + 7.4038650240E+00 2.8064308564E+00 7.7069781365E+00 +:V: + -1.9453716897E-04 3.2680493538E-06 -3.9827406434E-04 + -1.5457529793E-04 1.9958019243E-04 4.2361113697E-04 + 2.0407497686E-04 -1.0329634114E-04 -2.6794146418E-05 + 1.1792211651E-05 -4.2418951952E-05 2.4400710576E-05 + -8.8475743979E-05 -3.4533276118E-04 -1.8048463410E-04 + 2.1444032768E-04 4.7103174832E-05 1.5099449022E-04 + 2.1131033334E-04 -6.5120454818E-05 7.7494620064E-06 + -2.0402963864E-04 3.0621709247E-04 -1.2029549205E-06 +:F: + -1.4473359553E-02 9.9821772039E-03 -2.4730589314E-02 + -1.0780739188E-02 1.2542386955E-02 2.2414782387E-02 + 2.7417545008E-03 -3.3390160577E-03 -1.8080607558E-03 + 5.8222363756E-03 -1.2672651354E-02 5.9606328546E-03 + -5.7903550793E-03 -1.1785677595E-02 1.1238508873E-03 + 4.8276655815E-03 -6.0180284425E-03 2.0432428433E-02 + 1.5314935875E-02 6.2547239039E-04 -1.3815655056E-02 + 2.3378614870E-03 1.0665336900E-02 -9.5773894348E-03 +:TEL: 7.0073181031E+02 +:TIO: 7.0073181031E+02 +:TE: -3.9168440409E+00 diff --git a/tests/MD/NVE/Si8/Si8.refout b/tests/MD/NVE/Si8/Si8.refout new file mode 100644 index 00000000..98d769e6 --- /dev/null +++ b/tests/MD/NVE/Si8/Si8.refout @@ -0,0 +1,699 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 17:12:58 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.200000 10.200000 10.200000 +FD_GRID: 22 22 22 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.000999993 +CHEB_DEGREE: 18 +NSTATES: 25 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1.00 +MD_NSTEP: 25 +ION_ELEC_EQT: 1 +ION_TEMP: 315.773000 +TOL_SCF: 1.00E-05 +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: 5 +OUTPUT_FILE: MD/NVE/Si8/Si8.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.463636 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : MD/NVE/Si8/Si8.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Atomic mass : 28.085500000000000 +Pseudocharge radii of atom type 1 : 7.42 7.42 7.42 +Number of atoms of type 1 : 8 +Estimated total memory usage : 38.18 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9122602474E+00 4.281E-02 1.255 +2 -3.9168703935E+00 2.467E-02 0.329 +3 -3.9178594712E+00 1.170E-02 0.315 +4 -3.9181245370E+00 3.224E-03 0.293 +5 -3.9181404089E+00 1.041E-03 0.308 +6 -3.9181421609E+00 6.073E-04 0.306 +7 -3.9181425006E+00 3.083E-04 0.292 +8 -3.9181427043E+00 1.524E-04 0.285 +9 -3.9181427403E+00 4.254E-05 0.297 +10 -3.9181427222E+00 9.778E-06 0.288 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181427222E+00 (Ha/atom) +Total free energy : -3.1345141778E+01 (Ha) +Band structure energy : 1.6740532076E+00 (Ha) +Exchange correlation energy : -9.7537797182E+00 (Ha) +Self and correction energy : -1.0218682676E+02 (Ha) +Entropy*kb*T : -1.5785259384E-10 (Ha) +Fermi level : 2.3624545870E-01 (Ha) +Average force : 8.1736736449E-06 (Ha/Bohr) +Maximum force : 1.2269260090E-05 (Ha/Bohr) +Time for force calculation : 0.385 (sec) +Relax time : 5.160 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9180233609E+00 9.042E-03 0.394 +2 -3.9181308263E+00 2.601E-03 0.395 +3 -3.9181399976E+00 5.944E-04 0.315 +4 -3.9181405732E+00 1.643E-04 0.309 +5 -3.9181406292E+00 7.749E-05 0.301 +6 -3.9181406358E+00 2.019E-05 0.288 +7 -3.9181406498E+00 9.253E-06 0.295 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181406498E+00 (Ha/atom) +Total free energy : -3.1345125199E+01 (Ha) +Band structure energy : 1.6736913427E+00 (Ha) +Exchange correlation energy : -9.7536367101E+00 (Ha) +Self and correction energy : -1.0218718304E+02 (Ha) +Entropy*kb*T : -5.7525228310E-10 (Ha) +Fermi level : 2.3663084537E-01 (Ha) +Average force : 1.6308985344E-03 (Ha/Bohr) +Maximum force : 3.0647611702E-03 (Ha/Bohr) +Time for force calculation : 0.328 (sec) +Relax time : 2.853 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9180175340E+00 9.080E-03 0.389 +2 -3.9181257031E+00 2.637E-03 0.390 +3 -3.9181351147E+00 5.902E-04 0.388 +4 -3.9181356605E+00 1.656E-04 0.357 +5 -3.9181357231E+00 7.376E-05 0.333 +6 -3.9181357329E+00 2.120E-05 0.312 +7 -3.9181357482E+00 9.460E-06 0.304 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181357482E+00 (Ha/atom) +Total free energy : -3.1345085986E+01 (Ha) +Band structure energy : 1.6725644477E+00 (Ha) +Exchange correlation energy : -9.7532044172E+00 (Ha) +Self and correction energy : -1.0218692191E+02 (Ha) +Entropy*kb*T : -5.7397247183E-10 (Ha) +Fermi level : 2.3726998841E-01 (Ha) +Average force : 3.2298867011E-03 (Ha/Bohr) +Maximum force : 6.0603232368E-03 (Ha/Bohr) +Time for force calculation : 0.342 (sec) +Relax time : 2.976 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181279928E+00 2.609E-04 0.421 +2 -3.9181281610E+00 1.275E-04 0.422 +3 -3.9181283704E+00 7.536E-05 0.309 +4 -3.9181282999E+00 4.368E-05 0.325 +5 -3.9181282279E+00 1.212E-05 0.303 +6 -3.9181281915E+00 2.098E-06 0.304 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181281915E+00 (Ha/atom) +Total free energy : -3.1345025532E+01 (Ha) +Band structure energy : 1.6706880887E+00 (Ha) +Exchange correlation energy : -9.7524645599E+00 (Ha) +Self and correction energy : -1.0218681054E+02 (Ha) +Entropy*kb*T : -5.7682640473E-10 (Ha) +Fermi level : 2.3783828332E-01 (Ha) +Average force : 4.7712851437E-03 (Ha/Bohr) +Maximum force : 8.9442025383E-03 (Ha/Bohr) +Time for force calculation : 0.320 (sec) +Relax time : 2.566 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181188828E+00 3.225E-04 0.407 +2 -3.9181192270E+00 1.789E-04 0.407 +3 -3.9181193674E+00 1.053E-04 0.338 +4 -3.9181193759E+00 5.286E-05 0.295 +5 -3.9181192433E+00 1.458E-05 0.286 +6 -3.9181192363E+00 2.489E-06 0.300 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181192363E+00 (Ha/atom) +Total free energy : -3.1344953891E+01 (Ha) +Band structure energy : 1.6680003731E+00 (Ha) +Exchange correlation energy : -9.7514170370E+00 (Ha) +Self and correction energy : -1.0218679644E+02 (Ha) +Entropy*kb*T : -5.7610723432E-10 (Ha) +Fermi level : 2.3832536081E-01 (Ha) +Average force : 6.2371538897E-03 (Ha/Bohr) +Maximum force : 1.1696113421E-02 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +Relax time : 2.533 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181098079E+00 3.343E-04 0.394 +2 -3.9181101771E+00 2.159E-04 0.395 +3 -3.9181102279E+00 1.280E-04 0.333 +4 -3.9181104246E+00 4.188E-05 0.341 +5 -3.9181102319E+00 1.354E-05 0.328 +6 -3.9181102094E+00 2.402E-06 0.333 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181102094E+00 (Ha/atom) +Total free energy : -3.1344881675E+01 (Ha) +Band structure energy : 1.6645107507E+00 (Ha) +Exchange correlation energy : -9.7500421468E+00 (Ha) +Self and correction energy : -1.0218677713E+02 (Ha) +Entropy*kb*T : -5.8323764550E-10 (Ha) +Fermi level : 2.3872079990E-01 (Ha) +Average force : 7.6181619334E-03 (Ha/Bohr) +Maximum force : 1.4279589153E-02 (Ha/Bohr) +Time for force calculation : 0.341 (sec) +Relax time : 2.682 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181023084E+00 4.021E-04 0.403 +2 -3.9181027386E+00 2.401E-04 0.403 +3 -3.9181027878E+00 1.476E-04 0.325 +4 -3.9181027965E+00 4.465E-05 0.306 +5 -3.9181028065E+00 1.174E-05 0.330 +6 -3.9181027756E+00 2.306E-06 0.337 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181027756E+00 (Ha/atom) +Total free energy : -3.1344822205E+01 (Ha) +Band structure energy : 1.6602093144E+00 (Ha) +Exchange correlation energy : -9.7483373179E+00 (Ha) +Self and correction energy : -1.0218675226E+02 (Ha) +Entropy*kb*T : -5.7851512042E-10 (Ha) +Fermi level : 2.3902589639E-01 (Ha) +Average force : 8.9021520334E-03 (Ha/Bohr) +Maximum force : 1.6675417700E-02 (Ha/Bohr) +Time for force calculation : 0.279 (sec) +Relax time : 2.569 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9180984144E+00 3.226E-04 0.409 +2 -3.9180986886E+00 2.163E-04 0.409 +3 -3.9180987122E+00 1.343E-04 0.356 +4 -3.9180987416E+00 5.170E-05 0.352 +5 -3.9180987699E+00 1.660E-05 0.343 +6 -3.9180986688E+00 2.000E-06 0.301 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9180986688E+00 (Ha/atom) +Total free energy : -3.1344789350E+01 (Ha) +Band structure energy : 1.6551264102E+00 (Ha) +Exchange correlation energy : -9.7462995399E+00 (Ha) +Self and correction energy : -1.0218672185E+02 (Ha) +Entropy*kb*T : -5.7646126019E-10 (Ha) +Fermi level : 2.3923450143E-01 (Ha) +Average force : 1.0083572102E-02 (Ha/Bohr) +Maximum force : 1.8851801580E-02 (Ha/Bohr) +Time for force calculation : 0.286 (sec) +Relax time : 2.618 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9180994957E+00 3.367E-04 0.343 +2 -3.9180998122E+00 2.206E-04 0.343 +3 -3.9180998349E+00 1.423E-04 0.342 +4 -3.9180997955E+00 4.920E-05 0.353 +5 -3.9180998633E+00 1.430E-05 0.346 +6 -3.9180998161E+00 2.082E-06 0.348 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9180998161E+00 (Ha/atom) +Total free energy : -3.1344798529E+01 (Ha) +Band structure energy : 1.6493008734E+00 (Ha) +Exchange correlation energy : -9.7439468597E+00 (Ha) +Self and correction energy : -1.0218668611E+02 (Ha) +Entropy*kb*T : -5.7564099555E-10 (Ha) +Fermi level : 2.3934971968E-01 (Ha) +Average force : 1.1160507185E-02 (Ha/Bohr) +Maximum force : 2.0797454016E-02 (Ha/Bohr) +Time for force calculation : 0.289 (sec) +Relax time : 2.646 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181074126E+00 3.985E-04 0.431 +2 -3.9181078174E+00 2.433E-04 0.431 +3 -3.9181078632E+00 1.534E-04 0.350 +4 -3.9181079329E+00 3.518E-05 0.351 +5 -3.9181078741E+00 9.355E-06 0.345 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181078741E+00 (Ha/atom) +Total free energy : -3.1344862993E+01 (Ha) +Band structure energy : 1.6428172165E+00 (Ha) +Exchange correlation energy : -9.7412942248E+00 (Ha) +Self and correction energy : -1.0218664518E+02 (Ha) +Entropy*kb*T : -5.7340102508E-10 (Ha) +Fermi level : 2.3937693554E-01 (Ha) +Average force : 1.2131792332E-02 (Ha/Bohr) +Maximum force : 2.2492692596E-02 (Ha/Bohr) +Time for force calculation : 0.300 (sec) +Relax time : 2.420 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181241484E+00 3.299E-04 0.447 +2 -3.9181244004E+00 2.173E-04 0.448 +3 -3.9181245209E+00 1.371E-04 0.357 +4 -3.9181245574E+00 4.614E-05 0.357 +5 -3.9181244630E+00 1.344E-05 0.351 +6 -3.9181243948E+00 2.696E-06 0.342 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181243948E+00 (Ha/atom) +Total free energy : -3.1344995159E+01 (Ha) +Band structure energy : 1.6357515516E+00 (Ha) +Exchange correlation energy : -9.7383812001E+00 (Ha) +Self and correction energy : -1.0218659933E+02 (Ha) +Entropy*kb*T : -5.9809239636E-10 (Ha) +Fermi level : 2.3931948476E-01 (Ha) +Average force : 1.3020985081E-02 (Ha/Bohr) +Maximum force : 2.3974716810E-02 (Ha/Bohr) +Time for force calculation : 0.365 (sec) +Relax time : 2.820 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181505771E+00 3.752E-04 0.390 +2 -3.9181509825E+00 2.343E-04 0.391 +3 -3.9181510151E+00 1.487E-04 0.303 +4 -3.9181510781E+00 3.544E-05 0.309 +5 -3.9181510099E+00 1.038E-05 0.343 +6 -3.9181509889E+00 2.871E-06 0.347 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181509889E+00 (Ha/atom) +Total free energy : -3.1345207911E+01 (Ha) +Band structure energy : 1.6282222223E+00 (Ha) +Exchange correlation energy : -9.7352380535E+00 (Ha) +Self and correction energy : -1.0218654872E+02 (Ha) +Entropy*kb*T : -8.6936262124E-10 (Ha) +Fermi level : 2.3916529189E-01 (Ha) +Average force : 1.3818332834E-02 (Ha/Bohr) +Maximum force : 2.5221577882E-02 (Ha/Bohr) +Time for force calculation : 0.300 (sec) +Relax time : 2.588 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9181886133E+00 2.733E-04 0.376 +2 -3.9181889110E+00 1.862E-04 0.377 +3 -3.9181889748E+00 1.197E-04 0.322 +4 -3.9181889059E+00 3.614E-05 0.310 +5 -3.9181889536E+00 1.178E-05 0.356 +6 -3.9181889023E+00 1.362E-06 0.314 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9181889023E+00 (Ha/atom) +Total free energy : -3.1345511218E+01 (Ha) +Band structure energy : 1.6203354564E+00 (Ha) +Exchange correlation energy : -9.7318991327E+00 (Ha) +Self and correction energy : -1.0218649338E+02 (Ha) +Entropy*kb*T : -1.9062747666E-09 (Ha) +Fermi level : 2.3890289152E-01 (Ha) +Average force : 1.4537615701E-02 (Ha/Bohr) +Maximum force : 2.6269757921E-02 (Ha/Bohr) +Time for force calculation : 0.301 (sec) +Relax time : 2.581 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9182388448E+00 2.749E-04 0.388 +2 -3.9182391814E+00 1.940E-04 0.388 +3 -3.9182393917E+00 1.225E-04 0.321 +4 -3.9182393847E+00 3.193E-05 0.364 +5 -3.9182391697E+00 1.440E-05 0.343 +6 -3.9182391653E+00 3.967E-06 0.303 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9182391653E+00 (Ha/atom) +Total free energy : -3.1345913322E+01 (Ha) +Band structure energy : 1.6121982736E+00 (Ha) +Exchange correlation energy : -9.7283924428E+00 (Ha) +Self and correction energy : -1.0218643332E+02 (Ha) +Entropy*kb*T : -4.1445263164E-09 (Ha) +Fermi level : 2.3856915448E-01 (Ha) +Average force : 1.5179459731E-02 (Ha/Bohr) +Maximum force : 2.7128233672E-02 (Ha/Bohr) +Time for force calculation : 0.285 (sec) +Relax time : 2.565 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9183024493E+00 2.626E-04 0.352 +2 -3.9183027295E+00 1.829E-04 0.352 +3 -3.9183028833E+00 1.101E-04 0.306 +4 -3.9183026973E+00 4.363E-05 0.330 +5 -3.9183027558E+00 1.665E-05 0.341 +6 -3.9183027484E+00 4.064E-06 0.343 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9183027484E+00 (Ha/atom) +Total free energy : -3.1346421987E+01 (Ha) +Band structure energy : 1.6038957483E+00 (Ha) +Exchange correlation energy : -9.7247490848E+00 (Ha) +Self and correction energy : -1.0218636850E+02 (Ha) +Entropy*kb*T : -7.9683686917E-09 (Ha) +Fermi level : 2.3819335990E-01 (Ha) +Average force : 1.5755156228E-02 (Ha/Bohr) +Maximum force : 2.7832831665E-02 (Ha/Bohr) +Time for force calculation : 0.288 (sec) +Relax time : 2.578 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9183798881E+00 3.063E-04 0.411 +2 -3.9183802663E+00 1.941E-04 0.411 +3 -3.9183804456E+00 1.266E-04 0.316 +4 -3.9183803925E+00 2.319E-05 0.293 +5 -3.9183802989E+00 6.973E-06 0.292 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9183802989E+00 (Ha/atom) +Total free energy : -3.1347042391E+01 (Ha) +Band structure energy : 1.5955199947E+00 (Ha) +Exchange correlation energy : -9.7209767549E+00 (Ha) +Self and correction energy : -1.0218629905E+02 (Ha) +Entropy*kb*T : -1.3869989673E-08 (Ha) +Fermi level : 2.3778765306E-01 (Ha) +Average force : 1.6266757568E-02 (Ha/Bohr) +Maximum force : 2.8409831971E-02 (Ha/Bohr) +Time for force calculation : 0.281 (sec) +Relax time : 2.157 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9184719700E+00 3.012E-04 0.366 +2 -3.9184723693E+00 2.076E-04 0.367 +3 -3.9184724557E+00 1.370E-04 0.317 +4 -3.9184723137E+00 3.836E-05 0.302 +5 -3.9184723277E+00 9.985E-06 0.362 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9184723277E+00 (Ha/atom) +Total free energy : -3.1347778622E+01 (Ha) +Band structure energy : 1.5870961431E+00 (Ha) +Exchange correlation energy : -9.7171041133E+00 (Ha) +Self and correction energy : -1.0218622547E+02 (Ha) +Entropy*kb*T : -2.2443282342E-08 (Ha) +Fermi level : 2.3735795153E-01 (Ha) +Average force : 1.6715193400E-02 (Ha/Bohr) +Maximum force : 2.8874469615E-02 (Ha/Bohr) +Time for force calculation : 0.293 (sec) +Relax time : 2.267 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9185790269E+00 3.139E-04 0.423 +2 -3.9185794498E+00 2.135E-04 0.424 +3 -3.9185795710E+00 1.406E-04 0.308 +4 -3.9185793901E+00 3.029E-05 0.313 +5 -3.9185794691E+00 8.952E-06 0.351 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9185794691E+00 (Ha/atom) +Total free energy : -3.1348635752E+01 (Ha) +Band structure energy : 1.5787119585E+00 (Ha) +Exchange correlation energy : -9.7131136270E+00 (Ha) +Self and correction energy : -1.0218614853E+02 (Ha) +Entropy*kb*T : -3.4796012397E-08 (Ha) +Fermi level : 2.3690876677E-01 (Ha) +Average force : 1.7108313375E-02 (Ha/Bohr) +Maximum force : 2.9243449874E-02 (Ha/Bohr) +Time for force calculation : 0.291 (sec) +Relax time : 2.329 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9187013826E+00 3.078E-04 0.411 +2 -3.9187018005E+00 2.097E-04 0.412 +3 -3.9187018786E+00 1.384E-04 0.345 +4 -3.9187018138E+00 3.113E-05 0.356 +5 -3.9187017716E+00 8.744E-06 0.343 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9187017716E+00 (Ha/atom) +Total free energy : -3.1349614172E+01 (Ha) +Band structure energy : 1.5703794386E+00 (Ha) +Exchange correlation energy : -9.7090153164E+00 (Ha) +Self and correction energy : -1.0218606928E+02 (Ha) +Entropy*kb*T : -5.3032202074E-08 (Ha) +Fermi level : 2.3644406445E-01 (Ha) +Average force : 1.7444736418E-02 (Ha/Bohr) +Maximum force : 2.9542015060E-02 (Ha/Bohr) +Time for force calculation : 0.342 (sec) +Relax time : 2.428 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9188390826E+00 2.958E-04 0.377 +2 -3.9188395507E+00 1.977E-04 0.378 +3 -3.9188396341E+00 1.306E-04 0.313 +4 -3.9188395220E+00 2.822E-05 0.317 +5 -3.9188395756E+00 7.706E-06 0.304 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9188395756E+00 (Ha/atom) +Total free energy : -3.1350716605E+01 (Ha) +Band structure energy : 1.5621298997E+00 (Ha) +Exchange correlation energy : -9.7048009602E+00 (Ha) +Self and correction energy : -1.0218598927E+02 (Ha) +Entropy*kb*T : -8.0226306551E-08 (Ha) +Fermi level : 2.3596649567E-01 (Ha) +Average force : 1.7733414496E-02 (Ha/Bohr) +Maximum force : 2.9774785724E-02 (Ha/Bohr) +Time for force calculation : 0.296 (sec) +Relax time : 2.207 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9189922594E+00 3.155E-04 0.369 +2 -3.9189927584E+00 2.019E-04 0.370 +3 -3.9189927412E+00 1.336E-04 0.318 +4 -3.9189927763E+00 2.589E-05 0.315 +5 -3.9189927676E+00 4.946E-06 0.348 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9189927676E+00 (Ha/atom) +Total free energy : -3.1351942141E+01 (Ha) +Band structure energy : 1.5539777255E+00 (Ha) +Exchange correlation energy : -9.7004629944E+00 (Ha) +Self and correction energy : -1.0218591020E+02 (Ha) +Entropy*kb*T : -1.2264622728E-07 (Ha) +Fermi level : 2.3547974629E-01 (Ha) +Average force : 1.7971648948E-02 (Ha/Bohr) +Maximum force : 2.9965661976E-02 (Ha/Bohr) +Time for force calculation : 0.288 (sec) +Relax time : 2.255 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9191607192E+00 3.503E-04 0.402 +2 -3.9191613029E+00 2.105E-04 0.403 +3 -3.9191614150E+00 1.385E-04 0.365 +4 -3.9191613185E+00 1.938E-05 0.310 +5 -3.9191613240E+00 5.354E-06 0.316 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9191613240E+00 (Ha/atom) +Total free energy : -3.1353290592E+01 (Ha) +Band structure energy : 1.5459358841E+00 (Ha) +Exchange correlation energy : -9.6959886302E+00 (Ha) +Self and correction energy : -1.0218583399E+02 (Ha) +Entropy*kb*T : -1.9008968602E-07 (Ha) +Fermi level : 2.3498675273E-01 (Ha) +Average force : 1.8168801997E-02 (Ha/Bohr) +Maximum force : 3.0104010149E-02 (Ha/Bohr) +Time for force calculation : 0.337 (sec) +Relax time : 2.330 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9193444260E+00 3.082E-04 0.408 +2 -3.9193449999E+00 1.977E-04 0.408 +3 -3.9193449173E+00 1.317E-04 0.352 +4 -3.9193449853E+00 2.768E-05 0.344 +5 -3.9193450175E+00 5.691E-06 0.348 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9193450175E+00 (Ha/atom) +Total free energy : -3.1354760140E+01 (Ha) +Band structure energy : 1.5380035337E+00 (Ha) +Exchange correlation energy : -9.6913712395E+00 (Ha) +Self and correction energy : -1.0218576261E+02 (Ha) +Entropy*kb*T : -3.0233947590E-07 (Ha) +Fermi level : 2.3449123302E-01 (Ha) +Average force : 1.8321972288E-02 (Ha/Bohr) +Maximum force : 3.0214590982E-02 (Ha/Bohr) +Time for force calculation : 0.331 (sec) +Relax time : 2.374 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9195429177E+00 2.629E-04 0.368 +2 -3.9195435361E+00 1.789E-04 0.368 +3 -3.9195435928E+00 1.167E-04 0.304 +4 -3.9195434907E+00 2.269E-05 0.334 +5 -3.9195435488E+00 5.684E-06 0.347 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9195435488E+00 (Ha/atom) +Total free energy : -3.1356348390E+01 (Ha) +Band structure energy : 1.5301954052E+00 (Ha) +Exchange correlation energy : -9.6865889620E+00 (Ha) +Self and correction energy : -1.0218569781E+02 (Ha) +Entropy*kb*T : -4.9617870476E-07 (Ha) +Fermi level : 2.3399827990E-01 (Ha) +Average force : 1.8441410663E-02 (Ha/Bohr) +Maximum force : 3.0290227994E-02 (Ha/Bohr) +Time for force calculation : 0.314 (sec) +Relax time : 2.307 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9197559272E+00 2.694E-04 0.417 +2 -3.9197565892E+00 1.863E-04 0.417 +3 -3.9197565832E+00 1.167E-04 0.326 +4 -3.9197565716E+00 2.505E-05 0.322 +5 -3.9197565897E+00 6.322E-06 0.353 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9197565897E+00 (Ha/atom) +Total free energy : -3.1358052718E+01 (Ha) +Band structure energy : 1.5225073870E+00 (Ha) +Exchange correlation energy : -9.6816338321E+00 (Ha) +Self and correction energy : -1.0218564115E+02 (Ha) +Entropy*kb*T : -8.4388977020E-07 (Ha) +Fermi level : 2.3351234043E-01 (Ha) +Average force : 1.8528536314E-02 (Ha/Bohr) +Maximum force : 3.0343434979E-02 (Ha/Bohr) +Time for force calculation : 0.311 (sec) +Relax time : 2.348 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 65.565 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MD/NVE/Si8/Si8.refrestart b/tests/MD/NVE/Si8/Si8.refrestart new file mode 100644 index 00000000..1c8efff1 --- /dev/null +++ b/tests/MD/NVE/Si8/Si8.refrestart @@ -0,0 +1,21 @@ +:MDSTEP: 25 +:R: + 1.0126331123E+01 1.0078314492E+01 9.9970189831E+00 + 5.0515241147E+00 5.1747541687E+00 2.4154275761E-01 + 1.8385324829E-01 5.0205963076E+00 5.1050440621E+00 + 5.1044669168E+00 4.8787498803E-02 5.0965882984E+00 + 2.4962059390E+00 2.3075808755E+00 2.3878256806E+00 + 7.8173709930E+00 7.7653452354E+00 2.5280863650E+00 + 2.6163826408E+00 7.5981905652E+00 7.7369157167E+00 + 7.4038650240E+00 2.8064308564E+00 7.7069781365E+00 +:V: + -1.9453716897E-04 3.2680493538E-06 -3.9827406434E-04 + -1.5457529793E-04 1.9958019243E-04 4.2361113697E-04 + 2.0407497686E-04 -1.0329634114E-04 -2.6794146418E-05 + 1.1792211651E-05 -4.2418951952E-05 2.4400710576E-05 + -8.8475743979E-05 -3.4533276118E-04 -1.8048463410E-04 + 2.1444032768E-04 4.7103174832E-05 1.5099449022E-04 + 2.1131033334E-04 -6.5120454818E-05 7.7494620064E-06 + -2.0402963864E-04 3.0621709247E-04 -1.2029549205E-06 +:TEL: 7.0073181031E+02 +:TIO: 7.0073181031E+02 diff --git a/tests/MeshConvergence/Si.psp8 b/tests/MeshConvergence/Si.psp8 new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/tests/MeshConvergence/Si.psp8 @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.0237207847988E+00 3.7427701812917E-01 + 1 0.0000000000000E+00 2.9456992400867E-13 -4.4412806765592E-12 + 2 1.0000000000000E-02 2.9609322907980E-02 -1.9314684904104E-02 + 3 2.0000000000000E-02 5.9205263038517E-02 -3.8607377407385E-02 + 4 3.0000000000000E-02 8.8774428110458E-02 -5.7856062570533E-02 + 5 4.0000000000000E-02 1.1830340688711E-01 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2.7781965051591E-03 2.7782633145852E-03 7.4539723926306E-12 + 551 5.5000000000000E+00 2.7388593970468E-03 2.7389252220134E-03 7.0455960038473E-12 + 552 5.5100000000000E+00 2.7000915778931E-03 2.7001564334997E-03 6.6596286370319E-12 + 553 5.5200000000000E+00 2.6618846067432E-03 2.6619485078484E-03 6.2948386900720E-12 + 554 5.5300000000000E+00 2.6242301709925E-03 2.6242931322188E-03 5.9500622776776E-12 + 555 5.5400000000000E+00 2.5871200843896E-03 2.5871821201269E-03 5.6241994978987E-12 + 556 5.5500000000000E+00 2.5505462850488E-03 2.5506074094581E-03 5.3162091622351E-12 + 557 5.5600000000000E+00 2.5145008335762E-03 2.5145610605934E-03 5.0251104169398E-12 + 558 5.5700000000000E+00 2.4789759111215E-03 2.4790352544614E-03 4.7499760574760E-12 + 559 5.5800000000000E+00 2.4439638175007E-03 2.4440222906603E-03 4.4899292539916E-12 + 560 5.5900000000000E+00 2.4094569693588E-03 2.4095145856212E-03 4.2441413582624E-12 + 561 5.6000000000000E+00 2.3754478983546E-03 2.3755046707920E-03 4.0118292441214E-12 + 562 5.6100000000000E+00 2.3419292493716E-03 2.3419851908493E-03 3.7922526480354E-12 + 563 5.6200000000000E+00 2.3088937787412E-03 2.3089489019207E-03 3.5847106960474E-12 + 564 5.6300000000000E+00 2.2763343525884E-03 2.2763886699306E-03 3.3885442806314E-12 + 565 5.6400000000000E+00 2.2442439450470E-03 2.2442974688160E-03 3.2031290110580E-12 + 566 5.6500000000000E+00 2.2126156366097E-03 2.2126683788754E-03 3.0278747896478E-12 + 567 5.6600000000000E+00 2.1814426124777E-03 2.1814945851195E-03 2.8622239163207E-12 + 568 5.6700000000000E+00 2.1507181609375E-03 2.1507693756471E-03 2.7056493032805E-12 + 569 5.6800000000000E+00 2.1204356717523E-03 2.1204861400368E-03 2.5576523231347E-12 + 570 5.6900000000000E+00 2.0905886346034E-03 2.0906383677885E-03 2.4177618651969E-12 + 571 5.7000000000000E+00 2.0611706375691E-03 2.0612196468017E-03 2.2855340442208E-12 + 572 5.7100000000000E+00 2.0321753655520E-03 2.0322236618036E-03 2.1605485491682E-12 + 573 5.7200000000000E+00 2.0035965987983E-03 2.0036441928676E-03 2.0424081337598E-12 + 574 5.7300000000000E+00 1.9754282114218E-03 1.9754751139372E-03 1.9307373432958E-12 + 575 5.7400000000000E+00 1.9476641699512E-03 1.9477103913743E-03 1.8251813155635E-12 + 576 5.7500000000000E+00 1.9202985318861E-03 1.9203440825137E-03 1.7254041228159E-12 + 577 5.7600000000000E+00 1.8933254443251E-03 1.8933703342925E-03 1.6310889338308E-12 + 578 5.7700000000000E+00 1.8667391425745E-03 1.8667833818576E-03 1.5419367502726E-12 + 579 5.7800000000000E+00 1.8405339487589E-03 1.8405775471770E-03 1.4576645572502E-12 + 580 5.7900000000000E+00 1.8147042704930E-03 1.8147472377115E-03 1.3780048578199E-12 + 581 5.8000000000000E+00 1.7892445995611E-03 1.7892869450939E-03 1.3027048173254E-12 + 582 5.8100000000000E+00 1.7641495106182E-03 1.7641912438299E-03 1.2315254575840E-12 + 583 5.8200000000000E+00 1.7394136598927E-03 1.7394547900014E-03 1.1642404349947E-12 + 584 5.8300000000000E+00 1.7150317839754E-03 1.7150723200550E-03 1.1006365364167E-12 + 585 5.8400000000000E+00 1.6909986985550E-03 1.6910386495373E-03 1.0405123376149E-12 + 586 5.8500000000000E+00 1.6673092971853E-03 1.6673486718625E-03 9.8367721888033E-13 + 587 5.8600000000000E+00 1.6439585500948E-03 1.6439973571217E-03 9.2995100426307E-13 + 588 5.8700000000000E+00 1.6209415030056E-03 1.6209797509019E-03 8.7916338618960E-13 + 589 5.8800000000000E+00 1.5982532759707E-03 1.5982909731232E-03 8.3115338362420E-13 + 590 5.8900000000000E+00 1.5758890622118E-03 1.5759262168764E-03 7.8576848105498E-13 + 591 5.9000000000000E+00 1.5538441270418E-03 1.5538807473456E-03 7.4286508278856E-13 + 592 5.9100000000000E+00 1.5321138067272E-03 1.5321499006708E-03 7.0230749450098E-13 + 593 5.9200000000000E+00 1.5106935073865E-03 1.5107290828459E-03 6.6396729328403E-13 + 594 5.9300000000000E+00 1.4895787039257E-03 1.4896137686543E-03 6.2772308715753E-13 + 595 5.9400000000000E+00 1.4687649389805E-03 1.4687995006112E-03 5.9346012793235E-13 + 596 5.9500000000000E+00 1.4482478218766E-03 1.4482818879235E-03 5.6106994665419E-13 + 597 5.9600000000000E+00 1.4280230275894E-03 1.4280566054500E-03 5.3044977719248E-13 + 598 5.9700000000000E+00 1.4080862957769E-03 1.4081193927338E-03 5.0150281963490E-13 + 599 5.9800000000000E+00 1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/tests/MeshConvergence/Si8-ONCV-0.2.inpt b/tests/MeshConvergence/Si8-ONCV-0.2.inpt new file mode 100644 index 00000000..620e8412 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.2.inpt @@ -0,0 +1,17 @@ +# Test: Si8 # +CELL: 10.26 10.26 10.26 +FD_GRID: 51 51 51 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 24 + +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.2.ion b/tests/MeshConvergence/Si8-ONCV-0.2.ion new file mode 100644 index 00000000..81705e4a --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.2.ion @@ -0,0 +1,31 @@ +#========================= +# 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: Si # atom type +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +COORD: # coordinates follows + 10.1125411215367 10.0765471169036 10.113043676778 + 2.95653516043033 2.63398060192012 2.66929676263919 + 9.37166118938978 4.98640185404505 4.49093733615268 + 2.21372835208964 8.02415063445594 7.15850094781513 + 4.50225550006177 9.73478678376459 5.66444839974562 + 6.97055138693485 3.23694649494429 8.52714021422809 + 4.57245800113971 4.29012799290881 9.9284390682327 + 7.42054841920098 7.99793510677415 2.90677346787017 + + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.2.refout b/tests/MeshConvergence/Si8-ONCV-0.2.refout new file mode 100644 index 00000000..5d0b0803 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.2.refout @@ -0,0 +1,105 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:49:04 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 51 51 51 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 35 +NSTATES: 24 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/MeshConvergence/Si8-ONCV-0.2.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.201176 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.2.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.64 6.64 6.64 +Number of atoms of type 1 : 8 +Estimated total memory usage : 467.57 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8192514297E+00 1.456E-01 20.161 +2 -3.8486562469E+00 1.068E-01 6.487 +3 -3.8653620236E+00 3.160E-02 6.873 +4 -3.8669636085E+00 2.279E-02 6.791 +5 -3.8678849576E+00 9.749E-03 6.526 +6 -3.8680519781E+00 5.599E-03 6.483 +7 -3.8681175232E+00 2.120E-03 6.405 +8 -3.8681295237E+00 7.766E-04 6.389 +9 -3.8681318666E+00 4.118E-04 6.151 +10 -3.8681326601E+00 2.162E-04 6.082 +11 -3.8681329107E+00 8.678E-05 5.934 +12 -3.8681329792E+00 4.238E-05 6.151 +13 -3.8681329996E+00 2.227E-05 6.066 +14 -3.8681330023E+00 1.034E-05 5.700 +15 -3.8681330148E+00 9.149E-06 5.746 +16 -3.8681330061E+00 3.000E-06 6.167 +17 -3.8681330261E+00 1.725E-06 5.899 +18 -3.8681330123E+00 1.053E-06 5.962 +19 -3.8681330151E+00 6.393E-07 5.943 +Total number of SCF: 19 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8681330151E+00 (Ha/atom) +Total free energy : -3.0945064121E+01 (Ha) +Band structure energy : 8.6369369891E-01 (Ha) +Exchange correlation energy : -9.6732762274E+00 (Ha) +Self and correction energy : -1.0219444474E+02 (Ha) +Entropy*kb*T : -2.6437270057E-03 (Ha) +Fermi level : 2.0580745022E-01 (Ha) +Average force : 2.6794132261E-01 (Ha/Bohr) +Maximum force : 6.0818067653E-01 (Ha/Bohr) +Time for force calculation : 1.860 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 142.548 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MeshConvergence/Si8-ONCV-0.2.refstatic b/tests/MeshConvergence/Si8-ONCV-0.2.refstatic new file mode 100644 index 00000000..a5b1a193 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.2.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 10.1125411215 10.0765471169 10.1130436768 + 2.9565351604 2.6339806019 2.6692967626 + 9.3716611894 4.9864018540 4.4909373362 + 2.2137283521 8.0241506345 7.1585009478 + 4.5022555001 9.7347867838 5.6644483997 + 6.9705513869 3.2369464949 8.5271402142 + 4.5724580011 4.2901279929 9.9284390682 + 7.4205484192 7.9979351068 2.9067734679 +Atomic forces (Ha/Bohr): + 0.0014944736 0.0379346791 0.0025583027 + -0.0551394524 -0.0391203076 0.0466357544 + 0.0312184684 -0.0599484149 0.0459723658 + -0.2651293501 -0.1795324186 0.1474705488 + 0.2693599726 0.1910533964 -0.1683208563 + 0.4827526003 -0.2234221194 -0.2948155674 + -0.4288555466 0.2021751103 0.2356627082 + -0.0357011658 0.0708600747 -0.0151632562 diff --git a/tests/MeshConvergence/Si8-ONCV-0.3.inpt b/tests/MeshConvergence/Si8-ONCV-0.3.inpt new file mode 100644 index 00000000..cf6c135c --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.3.inpt @@ -0,0 +1,15 @@ +# Test: Si8 # +CELL: 10.26 10.26 10.26 +FD_GRID: 34 34 34 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +NSTATES: 24 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.3.ion b/tests/MeshConvergence/Si8-ONCV-0.3.ion new file mode 100644 index 00000000..81705e4a --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.3.ion @@ -0,0 +1,31 @@ +#========================= +# 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: Si # atom type +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +COORD: # coordinates follows + 10.1125411215367 10.0765471169036 10.113043676778 + 2.95653516043033 2.63398060192012 2.66929676263919 + 9.37166118938978 4.98640185404505 4.49093733615268 + 2.21372835208964 8.02415063445594 7.15850094781513 + 4.50225550006177 9.73478678376459 5.66444839974562 + 6.97055138693485 3.23694649494429 8.52714021422809 + 4.57245800113971 4.29012799290881 9.9284390682327 + 7.42054841920098 7.99793510677415 2.90677346787017 + + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.3.refout b/tests/MeshConvergence/Si8-ONCV-0.3.refout new file mode 100644 index 00000000..d13945ab --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.3.refout @@ -0,0 +1,103 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:48:28 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 34 34 34 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 25 +NSTATES: 24 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/MeshConvergence/Si8-ONCV-0.3.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.301765 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.3.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.94 6.94 6.94 +Number of atoms of type 1 : 8 +Estimated total memory usage : 138.54 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8224641242E+00 1.506E-01 4.842 +2 -3.8494797901E+00 1.094E-01 1.496 +3 -3.8662200082E+00 2.544E-02 1.483 +4 -3.8674117212E+00 1.807E-02 1.312 +5 -3.8680183987E+00 6.415E-03 1.304 +6 -3.8681071737E+00 3.173E-03 1.296 +7 -3.8681258712E+00 1.698E-03 1.457 +8 -3.8681313730E+00 7.786E-04 1.400 +9 -3.8681324351E+00 3.727E-04 1.532 +10 -3.8681326963E+00 1.601E-04 1.299 +11 -3.8681327423E+00 6.371E-05 1.359 +12 -3.8681327507E+00 2.416E-05 1.544 +13 -3.8681327530E+00 1.211E-05 1.490 +14 -3.8681327559E+00 8.624E-06 1.330 +15 -3.8681327553E+00 2.886E-06 1.452 +16 -3.8681327739E+00 1.430E-06 1.365 +17 -3.8681327614E+00 8.294E-07 1.350 +Total number of SCF: 17 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8681327614E+00 (Ha/atom) +Total free energy : -3.0945062091E+01 (Ha) +Band structure energy : 8.6370180282E-01 (Ha) +Exchange correlation energy : -9.6732754366E+00 (Ha) +Self and correction energy : -1.0219375102E+02 (Ha) +Entropy*kb*T : -2.6436873953E-03 (Ha) +Fermi level : 2.0580813598E-01 (Ha) +Average force : 2.6793844619E-01 (Ha/Bohr) +Maximum force : 6.0817030555E-01 (Ha/Bohr) +Time for force calculation : 0.666 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 30.396 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MeshConvergence/Si8-ONCV-0.3.refstatic b/tests/MeshConvergence/Si8-ONCV-0.3.refstatic new file mode 100644 index 00000000..594118aa --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.3.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 10.1125411215 10.0765471169 10.1130436768 + 2.9565351604 2.6339806019 2.6692967626 + 9.3716611894 4.9864018540 4.4909373362 + 2.2137283521 8.0241506345 7.1585009478 + 4.5022555001 9.7347867838 5.6644483997 + 6.9705513869 3.2369464949 8.5271402142 + 4.5724580011 4.2901279929 9.9284390682 + 7.4205484192 7.9979351068 2.9067734679 +Atomic forces (Ha/Bohr): + 0.0014952881 0.0379351380 0.0025577462 + -0.0551371571 -0.0391187730 0.0466324071 + 0.0312198614 -0.0599464076 0.0459736413 + -0.2651292125 -0.1795317678 0.1474711712 + 0.2693610027 0.1910497580 -0.1683192928 + 0.4827445818 -0.2234158953 -0.2948120198 + -0.4288513527 0.2021692615 0.2356607544 + -0.0357030116 0.0708586863 -0.0151644076 diff --git a/tests/MeshConvergence/Si8-ONCV-0.4.inpt b/tests/MeshConvergence/Si8-ONCV-0.4.inpt new file mode 100644 index 00000000..4e484fcd --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.4.inpt @@ -0,0 +1,14 @@ +# Test: Si8 # +CELL: 10.26 10.26 10.26 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 24 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 diff --git a/tests/MeshConvergence/Si8-ONCV-0.4.ion b/tests/MeshConvergence/Si8-ONCV-0.4.ion new file mode 100644 index 00000000..81705e4a --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.4.ion @@ -0,0 +1,31 @@ +#========================= +# 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: Si # atom type +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +COORD: # coordinates follows + 10.1125411215367 10.0765471169036 10.113043676778 + 2.95653516043033 2.63398060192012 2.66929676263919 + 9.37166118938978 4.98640185404505 4.49093733615268 + 2.21372835208964 8.02415063445594 7.15850094781513 + 4.50225550006177 9.73478678376459 5.66444839974562 + 6.97055138693485 3.23694649494429 8.52714021422809 + 4.57245800113971 4.29012799290881 9.9284390682327 + 7.42054841920098 7.99793510677415 2.90677346787017 + + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.4.refout b/tests/MeshConvergence/Si8-ONCV-0.4.refout new file mode 100644 index 00000000..eae05fa8 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.4.refout @@ -0,0 +1,103 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:48:11 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 20 +NSTATES: 24 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/MeshConvergence/Si8-ONCV-0.4.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.394615 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.4.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.10 7.10 7.10 +Number of atoms of type 1 : 8 +Estimated total memory usage : 61.95 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8303694213E+00 1.328E-01 1.803 +2 -3.8571679918E+00 8.244E-02 0.525 +3 -3.8661900104E+00 3.169E-02 0.594 +4 -3.8675075730E+00 1.689E-02 0.590 +5 -3.8680006100E+00 6.856E-03 0.598 +6 -3.8680840104E+00 3.431E-03 0.593 +7 -3.8681013023E+00 1.681E-03 0.588 +8 -3.8681053230E+00 5.686E-04 0.578 +9 -3.8681058277E+00 2.559E-04 0.565 +10 -3.8681059112E+00 1.323E-04 0.553 +11 -3.8681059347E+00 4.759E-05 0.540 +12 -3.8681059386E+00 1.831E-05 0.488 +13 -3.8681059270E+00 9.283E-06 0.543 +14 -3.8681059341E+00 3.986E-06 0.537 +15 -3.8681059458E+00 2.095E-06 0.535 +16 -3.8681059379E+00 1.176E-06 0.533 +17 -3.8681059417E+00 6.188E-07 0.520 +Total number of SCF: 17 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8681059417E+00 (Ha/atom) +Total free energy : -3.0944847534E+01 (Ha) +Band structure energy : 8.6396203731E-01 (Ha) +Exchange correlation energy : -9.6732586305E+00 (Ha) +Self and correction energy : -1.0218714847E+02 (Ha) +Entropy*kb*T : -2.6435170261E-03 (Ha) +Fermi level : 2.0581300477E-01 (Ha) +Average force : 2.6790757905E-01 (Ha/Bohr) +Maximum force : 6.0809174748E-01 (Ha/Bohr) +Time for force calculation : 0.343 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 12.079 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MeshConvergence/Si8-ONCV-0.4.refstatic b/tests/MeshConvergence/Si8-ONCV-0.4.refstatic new file mode 100644 index 00000000..f4038ddb --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.4.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 10.1125411215 10.0765471169 10.1130436768 + 2.9565351604 2.6339806019 2.6692967626 + 9.3716611894 4.9864018540 4.4909373362 + 2.2137283521 8.0241506345 7.1585009478 + 4.5022555001 9.7347867838 5.6644483997 + 6.9705513869 3.2369464949 8.5271402142 + 4.5724580011 4.2901279929 9.9284390682 + 7.4205484192 7.9979351068 2.9067734679 +Atomic forces (Ha/Bohr): + 0.0014930595 0.0379446144 0.0025600086 + -0.0551395614 -0.0391098565 0.0466258325 + 0.0312158273 -0.0599354225 0.0459659489 + -0.2650974123 -0.1795303733 0.1474559716 + 0.2693243698 0.1910488429 -0.1683215127 + 0.4826827313 -0.2233977294 -0.2947650059 + -0.4287801447 0.2021445355 0.2356379194 + -0.0356988695 0.0708353887 -0.0151591623 diff --git a/tests/MeshConvergence/Si8-ONCV-0.5.inpt b/tests/MeshConvergence/Si8-ONCV-0.5.inpt new file mode 100644 index 00000000..c7dc3c6c --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.5.inpt @@ -0,0 +1,16 @@ +# Test: Si8 # +CELL: 10.26 10.26 10.26 +FD_GRID: 20 20 20 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 24 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.5.ion b/tests/MeshConvergence/Si8-ONCV-0.5.ion new file mode 100644 index 00000000..81705e4a --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.5.ion @@ -0,0 +1,31 @@ +#========================= +# 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: Si # atom type +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +COORD: # coordinates follows + 10.1125411215367 10.0765471169036 10.113043676778 + 2.95653516043033 2.63398060192012 2.66929676263919 + 9.37166118938978 4.98640185404505 4.49093733615268 + 2.21372835208964 8.02415063445594 7.15850094781513 + 4.50225550006177 9.73478678376459 5.66444839974562 + 6.97055138693485 3.23694649494429 8.52714021422809 + 4.57245800113971 4.29012799290881 9.9284390682327 + 7.42054841920098 7.99793510677415 2.90677346787017 + + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.5.refout b/tests/MeshConvergence/Si8-ONCV-0.5.refout new file mode 100644 index 00000000..ac820a9f --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.5.refout @@ -0,0 +1,103 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:48:02 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 20 20 20 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 17 +NSTATES: 24 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/MeshConvergence/Si8-ONCV-0.5.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.513000 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.5.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 8.21 8.21 8.21 +Number of atoms of type 1 : 8 +Estimated total memory usage : 28.20 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8367564551E+00 1.308E-01 0.901 +2 -3.8610221768E+00 6.619E-02 0.244 +3 -3.8662674503E+00 3.171E-02 0.251 +4 -3.8678346905E+00 1.325E-02 0.248 +5 -3.8681113772E+00 4.105E-03 0.248 +6 -3.8681407048E+00 2.577E-03 0.242 +7 -3.8681497144E+00 1.018E-03 0.247 +8 -3.8681511884E+00 5.466E-04 0.248 +9 -3.8681515935E+00 2.024E-04 0.216 +10 -3.8681516499E+00 7.417E-05 0.208 +11 -3.8681516535E+00 5.688E-05 0.204 +12 -3.8681516589E+00 1.915E-05 0.214 +13 -3.8681516596E+00 8.770E-06 0.239 +14 -3.8681516625E+00 4.553E-06 0.237 +15 -3.8681516579E+00 1.954E-06 0.233 +16 -3.8681516657E+00 1.398E-06 0.220 +17 -3.8681516580E+00 4.666E-07 0.231 +Total number of SCF: 17 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8681516580E+00 (Ha/atom) +Total free energy : -3.0945213264E+01 (Ha) +Band structure energy : 8.6373210897E-01 (Ha) +Exchange correlation energy : -9.6732977954E+00 (Ha) +Self and correction energy : -1.0216573889E+02 (Ha) +Entropy*kb*T : -2.6442475599E-03 (Ha) +Fermi level : 2.0580775991E-01 (Ha) +Average force : 2.6756769432E-01 (Ha/Bohr) +Maximum force : 6.0742915366E-01 (Ha/Bohr) +Time for force calculation : 0.294 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 5.555 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MeshConvergence/Si8-ONCV-0.5.refstatic b/tests/MeshConvergence/Si8-ONCV-0.5.refstatic new file mode 100644 index 00000000..9a0866dc --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.5.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 10.1125411215 10.0765471169 10.1130436768 + 2.9565351604 2.6339806019 2.6692967626 + 9.3716611894 4.9864018540 4.4909373362 + 2.2137283521 8.0241506345 7.1585009478 + 4.5022555001 9.7347867838 5.6644483997 + 6.9705513869 3.2369464949 8.5271402142 + 4.5724580011 4.2901279929 9.9284390682 + 7.4205484192 7.9979351068 2.9067734679 +Atomic forces (Ha/Bohr): + 0.0015243879 0.0380400336 0.0025576263 + -0.0550432625 -0.0390709226 0.0463318882 + 0.0310850856 -0.0597409520 0.0459868932 + -0.2647046156 -0.1792814907 0.1473224437 + 0.2690117077 0.1908057816 -0.1681412359 + 0.4822323458 -0.2230982196 -0.2943625755 + -0.4283268587 0.2017518088 0.2354023020 + -0.0357787901 0.0705939608 -0.0150973421 diff --git a/tests/MeshConvergence/Si8-ONCV-0.6.inpt b/tests/MeshConvergence/Si8-ONCV-0.6.inpt new file mode 100644 index 00000000..6089c1b3 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.6.inpt @@ -0,0 +1,16 @@ +# Test: Si8 # +CELL: 10.26 10.26 10.26 +FD_GRID: 17 17 17 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 24 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.6.ion b/tests/MeshConvergence/Si8-ONCV-0.6.ion new file mode 100644 index 00000000..81705e4a --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.6.ion @@ -0,0 +1,31 @@ +#========================= +# 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: Si # atom type +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +COORD: # coordinates follows + 10.1125411215367 10.0765471169036 10.113043676778 + 2.95653516043033 2.63398060192012 2.66929676263919 + 9.37166118938978 4.98640185404505 4.49093733615268 + 2.21372835208964 8.02415063445594 7.15850094781513 + 4.50225550006177 9.73478678376459 5.66444839974562 + 6.97055138693485 3.23694649494429 8.52714021422809 + 4.57245800113971 4.29012799290881 9.9284390682327 + 7.42054841920098 7.99793510677415 2.90677346787017 + + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.6.refout b/tests/MeshConvergence/Si8-ONCV-0.6.refout new file mode 100644 index 00000000..93f51dee --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.6.refout @@ -0,0 +1,103 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:47:55 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 17 17 17 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 16 +NSTATES: 24 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/MeshConvergence/Si8-ONCV-0.6.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.603529 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.6.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.85 7.85 7.85 +Number of atoms of type 1 : 8 +Estimated total memory usage : 17.32 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8332281265E+00 1.415E-01 0.641 +2 -3.8568193722E+00 8.628E-02 0.170 +3 -3.8659571040E+00 3.262E-02 0.167 +4 -3.8675393910E+00 1.384E-02 0.167 +5 -3.8678615645E+00 5.182E-03 0.171 +6 -3.8678965794E+00 3.749E-03 0.168 +7 -3.8679172770E+00 1.386E-03 0.165 +8 -3.8679200679E+00 4.933E-04 0.166 +9 -3.8679203809E+00 2.231E-04 0.167 +10 -3.8679204427E+00 1.077E-04 0.164 +11 -3.8679204591E+00 4.276E-05 0.165 +12 -3.8679204543E+00 2.740E-05 0.164 +13 -3.8679204468E+00 9.111E-06 0.162 +14 -3.8679204576E+00 4.337E-06 0.160 +15 -3.8679204591E+00 1.705E-06 0.161 +16 -3.8679204618E+00 1.046E-06 0.164 +17 -3.8679204601E+00 4.821E-07 0.163 +Total number of SCF: 17 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8679204601E+00 (Ha/atom) +Total free energy : -3.0943363681E+01 (Ha) +Band structure energy : 8.6512301317E-01 (Ha) +Exchange correlation energy : -9.6730618122E+00 (Ha) +Self and correction energy : -1.0209946721E+02 (Ha) +Entropy*kb*T : -2.6487646354E-03 (Ha) +Fermi level : 2.0578640206E-01 (Ha) +Average force : 2.6647205375E-01 (Ha/Bohr) +Maximum force : 6.0544746801E-01 (Ha/Bohr) +Time for force calculation : 0.259 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 4.135 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MeshConvergence/Si8-ONCV-0.6.refstatic b/tests/MeshConvergence/Si8-ONCV-0.6.refstatic new file mode 100644 index 00000000..417fb908 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.6.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 10.1125411215 10.0765471169 10.1130436768 + 2.9565351604 2.6339806019 2.6692967626 + 9.3716611894 4.9864018540 4.4909373362 + 2.2137283521 8.0241506345 7.1585009478 + 4.5022555001 9.7347867838 5.6644483997 + 6.9705513869 3.2369464949 8.5271402142 + 4.5724580011 4.2901279929 9.9284390682 + 7.4205484192 7.9979351068 2.9067734679 +Atomic forces (Ha/Bohr): + 0.0018058941 0.0390344619 0.0028793714 + -0.0549366592 -0.0388055730 0.0456491908 + 0.0309212317 -0.0598075504 0.0457871938 + -0.2623086031 -0.1789371287 0.1473011656 + 0.2667410344 0.1901681336 -0.1678590840 + 0.4800939289 -0.2223134598 -0.2943691246 + -0.4256838830 0.2010669716 0.2352976676 + -0.0366329439 0.0695941449 -0.0146863808 diff --git a/tests/MeshConvergence/Si8-ONCV-0.7.inpt b/tests/MeshConvergence/Si8-ONCV-0.7.inpt new file mode 100644 index 00000000..797a8230 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.7.inpt @@ -0,0 +1,16 @@ +# Test: Si8 # +CELL: 10.26 10.26 10.26 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +SMEARING: 0.001 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 24 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.7.ion b/tests/MeshConvergence/Si8-ONCV-0.7.ion new file mode 100644 index 00000000..81705e4a --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.7.ion @@ -0,0 +1,31 @@ +#========================= +# 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: Si # atom type +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +COORD: # coordinates follows + 10.1125411215367 10.0765471169036 10.113043676778 + 2.95653516043033 2.63398060192012 2.66929676263919 + 9.37166118938978 4.98640185404505 4.49093733615268 + 2.21372835208964 8.02415063445594 7.15850094781513 + 4.50225550006177 9.73478678376459 5.66444839974562 + 6.97055138693485 3.23694649494429 8.52714021422809 + 4.57245800113971 4.29012799290881 9.9284390682327 + 7.42054841920098 7.99793510677415 2.90677346787017 + + + diff --git a/tests/MeshConvergence/Si8-ONCV-0.7.refout b/tests/MeshConvergence/Si8-ONCV-0.7.refout new file mode 100644 index 00000000..ab2e4afd --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.7.refout @@ -0,0 +1,102 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:47:45 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 14 +NSTATES: 24 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: ../tests/MeshConvergence/Si8-ONCV-0.7.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.684000 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/MeshConvergence/Si8-ONCV-0.7.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 8.21 8.21 8.21 +Number of atoms of type 1 : 8 +Estimated total memory usage : 11.90 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8340888468E+00 1.412E-01 0.644 +2 -3.8580438575E+00 8.404E-02 0.147 +3 -3.8668601534E+00 3.271E-02 0.139 +4 -3.8684669618E+00 1.379E-02 0.107 +5 -3.8687931710E+00 5.682E-03 0.108 +6 -3.8688344160E+00 4.069E-03 0.109 +7 -3.8688604567E+00 1.178E-03 0.096 +8 -3.8688624794E+00 4.485E-04 0.100 +9 -3.8688627512E+00 2.404E-04 0.089 +10 -3.8688628200E+00 9.266E-05 0.096 +11 -3.8688628303E+00 4.284E-05 0.096 +12 -3.8688628341E+00 1.315E-05 0.095 +13 -3.8688628335E+00 7.122E-06 0.095 +14 -3.8688628348E+00 3.164E-06 0.097 +15 -3.8688628350E+00 1.160E-06 0.094 +16 -3.8688628288E+00 5.484E-07 0.121 +Total number of SCF: 16 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8688628288E+00 (Ha/atom) +Total free energy : -3.0950902630E+01 (Ha) +Band structure energy : 8.5841539508E-01 (Ha) +Exchange correlation energy : -9.6733952433E+00 (Ha) +Self and correction energy : -1.0203573437E+02 (Ha) +Entropy*kb*T : -2.6474893411E-03 (Ha) +Fermi level : 2.0567853061E-01 (Ha) +Average force : 2.6333501335E-01 (Ha/Bohr) +Maximum force : 5.9038362155E-01 (Ha/Bohr) +Time for force calculation : 0.343 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 3.521 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/MeshConvergence/Si8-ONCV-0.7.refstatic b/tests/MeshConvergence/Si8-ONCV-0.7.refstatic new file mode 100644 index 00000000..35bddd06 --- /dev/null +++ b/tests/MeshConvergence/Si8-ONCV-0.7.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 10.1125411215 10.0765471169 10.1130436768 + 2.9565351604 2.6339806019 2.6692967626 + 9.3716611894 4.9864018540 4.4909373362 + 2.2137283521 8.0241506345 7.1585009478 + 4.5022555001 9.7347867838 5.6644483997 + 6.9705513869 3.2369464949 8.5271402142 + 4.5724580011 4.2901279929 9.9284390682 + 7.4205484192 7.9979351068 2.9067734679 +Atomic forces (Ha/Bohr): + 0.0046653440 0.0410956755 0.0060151859 + -0.0584681373 -0.0355695461 0.0465137496 + 0.0336240741 -0.0630095565 0.0469934487 + -0.2642130344 -0.1744680659 0.1446929525 + 0.2658049461 0.1839031461 -0.1692943521 + 0.4631439645 -0.2178968928 -0.2942302378 + -0.4118434978 0.1955659659 0.2367524535 + -0.0327136591 0.0703792737 -0.0174432003 diff --git a/tests/Nonorthogonal/Al/Al.inpt b/tests/Nonorthogonal/Al/Al.inpt new file mode 100644 index 00000000..cd39245b --- /dev/null +++ b/tests/Nonorthogonal/Al/Al.inpt @@ -0,0 +1,22 @@ +# Test: Al # +LATVEC: +0.5 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +CELL: 22.06 5.515 5.515 +FD_GRID: 30 10 10 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PW +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +ELEC_TEMP: 315.775131 +ELEC_TEMP_TYPE: fd +NSTATES: 15 +CALC_PRES: 0 +CALC_STRESS: 0 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker diff --git a/tests/Nonorthogonal/Al/Al.ion b/tests/Nonorthogonal/Al/Al.ion new file mode 100644 index 00000000..76ed4ac8 --- /dev/null +++ b/tests/Nonorthogonal/Al/Al.ion @@ -0,0 +1,24 @@ +#========================= +# 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: Al # atom type followed with valence charge +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: psd_TM_Al.psp +COORD_FRAC: # coordinates follows +0.00 0 0 +0.25 0 0 +0.50 0 0 +0.75 0 0 diff --git a/tests/Nonorthogonal/Al/Al.refout b/tests/Nonorthogonal/Al/Al.refout new file mode 100644 index 00000000..6a64b7fe --- /dev/null +++ b/tests/Nonorthogonal/Al/Al.refout @@ -0,0 +1,119 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 17:58:06 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 22.060000 5.515000 5.515000 +LATVEC: +0.500000000000000 0.500000000000000 0.000000000000000 +0.000000000000000 0.500000000000000 0.500000000000000 +0.500000000000000 0.000000000000000 0.500000000000000 +FD_GRID: 30 10 10 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 16 +NSTATES: 15 +EXCHANGE_CORRELATION: LDA_PW +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: kerker +TOL_PRECOND: 3.56E-04 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Nonorthogonal/Al/Al.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.735333 (Bohr) +Mesh spacing in y-direction : 0.551500 (Bohr) +Mesh spacing in z direction : 0.551500 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Nonorthogonal/Al/Al.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : psd_TM_Al.psp +lloc : 4 +Pseudocharge radii of atom type 1 : 7.35 7.35 6.07 +Number of atoms of type 1 : 4 +Estimated total memory usage : 9.75 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.2525621745E+00 1.313E-01 0.419 +2 -2.2526375656E+00 9.713E-02 0.150 +3 -2.2523843728E+00 5.167E-02 0.146 +4 -2.2522813635E+00 7.049E-03 0.147 +5 -2.2522833871E+00 5.295E-03 0.141 +6 -2.2522846359E+00 4.097E-03 0.142 +7 -2.2522864851E+00 2.667E-03 0.144 +8 -2.2522874788E+00 4.042E-03 0.146 +9 -2.2522881998E+00 3.701E-03 0.144 +10 -2.2522861219E+00 2.620E-03 0.145 +11 -2.2522857954E+00 2.790E-03 0.139 +12 -2.2522859415E+00 2.415E-03 0.139 +13 -2.2522857804E+00 1.510E-03 0.140 +14 -2.2522858650E+00 1.171E-03 0.140 +15 -2.2522858088E+00 1.048E-03 0.134 +16 -2.2522857141E+00 3.916E-04 0.138 +17 -2.2522857036E+00 2.830E-04 0.138 +18 -2.2522856938E+00 1.247E-04 0.146 +19 -2.2522856940E+00 8.754E-05 0.138 +20 -2.2522856947E+00 1.497E-05 0.138 +21 -2.2522856946E+00 1.022E-05 0.137 +22 -2.2522856945E+00 7.177E-06 0.134 +23 -2.2522856945E+00 1.390E-06 0.135 +24 -2.2522856945E+00 1.011E-06 0.123 +25 -2.2522856944E+00 6.908E-07 0.122 +Total number of SCF: 25 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.2522856944E+00 (Ha/atom) +Total free energy : -9.0091427778E+00 (Ha) +Band structure energy : -1.9778579147E+00 (Ha) +Exchange correlation energy : -3.1401317268E+00 (Ha) +Self and correction energy : -1.3114004187E+01 (Ha) +Entropy*kb*T : -2.7184355151E-03 (Ha) +Fermi level : 1.7520737600E-01 (Ha) +Average force : 4.1920332548E-07 (Ha/Bohr) +Maximum force : 5.4742265328E-07 (Ha/Bohr) +Time for force calculation : 0.307 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 5.043 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Nonorthogonal/Al/Al.refstatic b/tests/Nonorthogonal/Al/Al.refstatic new file mode 100644 index 00000000..8ea3bf96 --- /dev/null +++ b/tests/Nonorthogonal/Al/Al.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.2500000000 0.0000000000 0.0000000000 + 0.5000000000 0.0000000000 0.0000000000 + 0.7500000000 0.0000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000003125 0.0000002710 -0.0000003474 + -0.0000001363 -0.0000001519 0.0000002091 + -0.0000003468 -0.0000003110 0.0000002875 + 0.0000001707 0.0000001919 -0.0000001491 diff --git a/tests/Nonorthogonal/Al/psd_TM_Al.psp b/tests/Nonorthogonal/Al/psd_TM_Al.psp new file mode 100644 index 00000000..2e85733d --- /dev/null +++ b/tests/Nonorthogonal/Al/psd_TM_Al.psp @@ -0,0 +1,4292 @@ +Al Troulier-Martins r_core= 2.57919 2.57919 +13.0000 3.0000 000000 zatom,zion,pspd + 8 2 1 0 1069 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 0.00000000 0.00000000 0.00000000 rchrg fchrg qchrg + 1 1 0 0 0 nproj + 1 1 extension_switch + 0 1.0000000000000e+00 + 1 0.0000000000000e+00 0.0000000000000e+00 + 2 2.3983741642600e-06 0.0000000000000e+00 + 3 4.8269161617300e-06 0.0000000000000e+00 + 4 7.2860054570300e-06 0.0000000000000e+00 + 5 9.7760262878600e-06 0.0000000000000e+00 + 6 1.2297367725000e-05 0.0000000000000e+00 + 7 1.4850423733300e-05 0.0000000000000e+00 + 8 1.7435593232900e-05 0.0000000000000e+00 + 9 2.0053280161700e-05 0.0000000000000e+00 + 10 2.2703893538700e-05 0.0000000000000e+00 + 11 2.5387847527600e-05 0.0000000000000e+00 + 12 2.8105561501700e-05 0.0000000000000e+00 + 13 3.0857460109400e-05 0.0000000000000e+00 + 14 3.3643973340300e-05 0.0000000000000e+00 + 15 3.6465536592900e-05 0.0000000000000e+00 + 16 3.9322590742100e-05 0.0000000000000e+00 + 17 4.2215582208400e-05 0.0000000000000e+00 + 18 4.5144963027800e-05 0.0000000000000e+00 + 19 4.8111190921800e-05 0.0000000000000e+00 + 20 5.1114729369600e-05 0.0000000000000e+00 + 21 5.4156047680300e-05 0.0000000000000e+00 + 22 5.7235621065900e-05 0.0000000000000e+00 + 23 6.0353930716100e-05 0.0000000000000e+00 + 24 6.3511463873200e-05 0.0000000000000e+00 + 25 6.6708713908100e-05 0.0000000000000e+00 + 26 6.9946180397600e-05 0.0000000000000e+00 + 27 7.3224369202400e-05 0.0000000000000e+00 + 28 7.6543792546300e-05 0.0000000000000e+00 + 29 7.9904969095800e-05 0.0000000000000e+00 + 30 8.3308424041700e-05 0.0000000000000e+00 + 31 8.6754689180700e-05 0.0000000000000e+00 + 32 9.0244302998800e-05 0.0000000000000e+00 + 33 9.3777810755100e-05 0.0000000000000e+00 + 34 9.7355764567600e-05 0.0000000000000e+00 + 35 1.0097872349900e-04 0.0000000000000e+00 + 36 1.0464725364300e-04 0.0000000000000e+00 + 37 1.0836192821600e-04 0.0000000000000e+00 + 38 1.1212332764300e-04 0.0000000000000e+00 + 39 1.1593203965100e-04 0.0000000000000e+00 + 40 1.1978865935800e-04 0.0000000000000e+00 + 41 1.2369378936900e-04 0.0000000000000e+00 + 42 1.2764803986900e-04 0.0000000000000e+00 + 43 1.3165202871700e-04 0.0000000000000e+00 + 44 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8.9405432875014e-46 0.0000000000000e+00 0.0000000000000e+00 + 1061 1.0831556688100e+02 2.5721062337464e-46 0.0000000000000e+00 0.0000000000000e+00 + 1062 1.0967801138800e+02 7.2868949269136e-47 0.0000000000000e+00 0.0000000000000e+00 + 1063 1.1105759333800e+02 2.0325427290758e-47 0.0000000000000e+00 0.0000000000000e+00 + 1064 1.1245452829300e+02 5.5806187397717e-48 0.0000000000000e+00 0.0000000000000e+00 + 1065 1.1386903452600e+02 1.5081407137659e-48 0.0000000000000e+00 0.0000000000000e+00 + 1066 1.1530133305700e+02 4.0159836965788e-49 0.0000000000000e+00 0.0000000000000e+00 + 1067 1.1675164768500e+02 1.0520712701391e-49 0.0000000000000e+00 0.0000000000000e+00 + 1068 1.1822020502700e+02 2.7108926596006e-50 0.0000000000000e+00 0.0000000000000e+00 + 1069 1.1970723454500e+02 6.8691515339154e-51 0.0000000000000e+00 0.0000000000000e+00 + +# +#This is a Troulier-Martins pseudopotential file coverted to psp format +# l, rc, ep, ncon, nbas, qcut + 0 2.57919 -0.00000 0 0 0.00000 + 1 2.57919 -0.00000 0 0 0.00000 + diff --git a/tests/Nonorthogonal/Si/Si.inpt b/tests/Nonorthogonal/Si/Si.inpt new file mode 100644 index 00000000..8efbc9b1 --- /dev/null +++ b/tests/Nonorthogonal/Si/Si.inpt @@ -0,0 +1,21 @@ +# Test: Si8 # +LATVEC: +0.5 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +CELL: 10.2 10.2 10.2 +FD_GRID: 20 20 20 +KPOINT_GRID: 2 2 2 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PW +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +ELEC_TEMP: 315.773 +ELEC_TEMP_TYPE: fd +NSTATES: 25 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +#MIXING_VARIABLE: potential +#MIXING_PRECOND: kerker diff --git a/tests/Nonorthogonal/Si/Si.ion b/tests/Nonorthogonal/Si/Si.ion new file mode 100644 index 00000000..104c67a3 --- /dev/null +++ b/tests/Nonorthogonal/Si/Si.ion @@ -0,0 +1,29 @@ +#========================= +# 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: Si # atom type followed with valence charge +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si_old.psp +ATOMIC_MASS: 28.0855 +COORD_FRAC: # coordinates follows + 0 0 0 + 0.500000000000000 0.500000000000000 0 + 0.500000000000000 0 0.500000000000000 + 0 0.500000000000000 0.500000000000000 + 0.250000000000000 0.250000000000000 0.250000000000000 + 0.750000000000000 0.750000000000000 0.250000000000000 + 0.750000000000000 0.250000000000000 0.750000000000000 + 0.250000000000000 0.750000000000000 0.750000000000000 diff --git a/tests/Nonorthogonal/Si/Si.refout b/tests/Nonorthogonal/Si/Si.refout new file mode 100644 index 00000000..2aa49468 --- /dev/null +++ b/tests/Nonorthogonal/Si/Si.refout @@ -0,0 +1,106 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 17:58:12 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.200000 10.200000 10.200000 +LATVEC: +0.500000000000000 0.500000000000000 0.000000000000000 +0.000000000000000 0.500000000000000 0.500000000000000 +0.500000000000000 0.000000000000000 0.500000000000000 +FD_GRID: 20 20 20 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.000999993 +CHEB_DEGREE: 17 +NSTATES: 25 +EXCHANGE_CORRELATION: LDA_PW +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Nonorthogonal/Si/Si.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.510000 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : Nonorthogonal/Si/Si.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si_old.psp +lloc : 4 +Pseudocharge radii of atom type 1 : 9.69 9.69 9.69 +Number of atoms of type 1 : 8 +Estimated total memory usage : 71.17 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.8230799833E+00 1.478E-01 22.374 +2 -3.8477254460E+00 5.432E-02 6.418 +3 -3.8514445937E+00 1.685E-02 8.639 +4 -3.8519526052E+00 3.715E-03 7.286 +5 -3.8519755737E+00 1.994E-03 6.550 +6 -3.8519831056E+00 1.655E-03 6.233 +7 -3.8519829754E+00 1.536E-03 6.557 +8 -3.8519753225E+00 2.552E-03 7.459 +9 -3.8519683611E+00 3.325E-03 6.213 +10 -3.8519873404E+00 3.287E-04 6.898 +11 -3.8519874893E+00 4.185E-05 6.232 +12 -3.8519874894E+00 3.297E-05 6.513 +13 -3.8519874913E+00 3.810E-06 7.464 +14 -3.8519874804E+00 7.280E-06 6.442 +15 -3.8519874988E+00 3.167E-06 6.229 +16 -3.8519874866E+00 3.404E-07 6.239 +Total number of SCF: 16 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.8519874866E+00 (Ha/atom) +Total free energy : -3.0815899893E+01 (Ha) +Band structure energy : 3.8212168927E+00 (Ha) +Exchange correlation energy : -1.0622388960E+01 (Ha) +Self and correction energy : -1.0227200710E+02 (Ha) +Entropy*kb*T : -1.4839235247E-03 (Ha) +Fermi level : 4.0726126009E-01 (Ha) +Average force : 2.8310905450E-01 (Ha/Bohr) +Maximum force : 2.8310936389E-01 (Ha/Bohr) +Time for force calculation : 1.498 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 135.378 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Nonorthogonal/Si/Si.refstatic b/tests/Nonorthogonal/Si/Si.refstatic new file mode 100644 index 00000000..57b82cf1 --- /dev/null +++ b/tests/Nonorthogonal/Si/Si.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.5000000000 0.5000000000 0.0000000000 + 0.5000000000 0.0000000000 0.5000000000 + 0.0000000000 0.5000000000 0.5000000000 + 0.2500000000 0.2500000000 0.2500000000 + 0.7500000000 0.7500000000 0.2500000000 + 0.7500000000 0.2500000000 0.7500000000 + 0.2500000000 0.7500000000 0.7500000000 +Atomic forces (Ha/Bohr): + 0.1634526826 0.1634532218 0.1634533934 + 0.1634531145 0.1634532215 0.1634528212 + 0.1634530867 0.1634533955 0.1634533201 + 0.1634530384 0.1634526518 0.1634531184 + -0.1634534116 -0.1634531235 -0.1634530188 + -0.1634528105 -0.1634531573 -0.1634535025 + -0.1634528834 -0.1634527059 -0.1634529827 + -0.1634528167 -0.1634535039 -0.1634531491 diff --git a/tests/Nonorthogonal/Si/Si_old.psp b/tests/Nonorthogonal/Si/Si_old.psp new file mode 100644 index 00000000..5d286684 --- /dev/null +++ b/tests/Nonorthogonal/Si/Si_old.psp @@ -0,0 +1,2466 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.0237207928286E+00 3.7427702032224E-01 + 1 0.0000000000000E+00 2.8263502649395E-13 -4.4094450313281E-12 + 2 1.0000000000000E-02 2.9609322893256E-02 -1.9314684712731E-02 + 3 2.0000000000000E-02 5.9205263009212E-02 -3.8607377025454E-02 + 4 3.0000000000000E-02 8.8774428066857E-02 -5.7856061999673E-02 + 5 4.0000000000000E-02 1.1830340682963E-01 -7.7038679868553E-02 + 6 5.0000000000000E-02 1.4777875975728E-01 -9.6133104243263E-02 + 7 6.0000000000000E-02 1.7718700981299E-01 -1.1511712106078E-01 + 8 7.0000000000000E-02 2.0651463347738E-01 -1.3396840851512E-01 + 9 8.0000000000000E-02 2.3574805202031E-01 -1.5266451820950E-01 + 10 9.0000000000000E-02 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1.3690602955754E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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/Relax/Si/Si.geopt b/tests/Relax/Si/Si.geopt new file mode 100644 index 00000000..f140e845 --- /dev/null +++ b/tests/Relax/Si/Si.geopt @@ -0,0 +1,42 @@ +:RELAXSTEP: 1 +:R: + 0.2549827053 5.3546368112 5.0996541059 + 2.5498270530 2.5498270530 2.5498270530 +:F: + -0.0779042154 -0.0779042909 -0.0144800661 + 0.0779042154 0.0779042909 0.0144800661 +:RELAXSTEP: 2 +:R: + 5.3521581289 5.3521581265 10.1988474989 + 2.5523057352 2.5523057376 2.5502877659 +:F: + -0.0763057353 -0.0763057303 -0.0136277970 + 0.0763057353 0.0763057303 0.0136277970 +:RELAXSTEP: 3 +:R: + 5.2948171499 5.2948171513 10.1886067061 + 2.6096467143 2.6096467129 2.5605285587 +:F: + -0.0403986017 -0.0403986021 0.0024856559 + 0.0403986017 0.0403986021 -0.0024856559 +:RELAXSTEP: 4 +:R: + 5.2297419102 5.2297419109 10.1926899278 + 2.6747219540 2.6747219533 2.5564453370 +:F: + -0.0015565416 -0.0015565349 0.0039855168 + 0.0015565416 0.0015565349 -0.0039855168 +:RELAXSTEP: 5 +:R: + 5.2268576400 5.2268576465 10.1961594754 + 2.6776062242 2.6776062177 2.5529757894 +:F: + 0.0001718481 0.0001718369 0.0018935631 + -0.0001718481 -0.0001718369 -0.0018935631 +:RELAXSTEP: 6 +:R: + 5.2267158418 5.2267158369 10.1985918168 + 2.6777480223 2.6777480273 2.5505434480 +:F: + 0.0002574009 0.0002573961 0.0004237404 + -0.0002574009 -0.0002573961 -0.0004237404 diff --git a/tests/Relax/Si/Si.inpt b/tests/Relax/Si/Si.inpt new file mode 100644 index 00000000..d6502e6e --- /dev/null +++ b/tests/Relax/Si/Si.inpt @@ -0,0 +1,18 @@ +# Test: Si8 # +LATVEC: +0.5 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +CELL: 7.212 7.212 7.212 +FD_GRID: 20 20 20 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +ELEC_TEMP: 315.775131 +ELEC_TEMP_TYPE: fd + +RELAX_FLAG: 1 +RELAX_NITER: 20 diff --git a/tests/Relax/Si/Si.ion b/tests/Relax/Si/Si.ion new file mode 100644 index 00000000..86ae7ff8 --- /dev/null +++ b/tests/Relax/Si/Si.ion @@ -0,0 +1,23 @@ +#========================= +# 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: Si # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: Si.psp8 +ATOMIC_MASS: 28.0855 +COORD_FRAC: # coordinates follows +0.05 0.00 0.00 +0.25 0.25 0.25 diff --git a/tests/Relax/Si/Si.psp8 b/tests/Relax/Si/Si.psp8 new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/tests/Relax/Si/Si.psp8 @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.0237207847988E+00 3.7427701812917E-01 + 1 0.0000000000000E+00 2.9456992400867E-13 -4.4412806765592E-12 + 2 1.0000000000000E-02 2.9609322907980E-02 -1.9314684904104E-02 + 3 2.0000000000000E-02 5.9205263038517E-02 -3.8607377407385E-02 + 4 3.0000000000000E-02 8.8774428110458E-02 -5.7856062570533E-02 + 5 4.0000000000000E-02 1.1830340688711E-01 -7.7038680625911E-02 + 6 5.0000000000000E-02 1.4777875982806E-01 -9.6133105183895E-02 + 7 6.0000000000000E-02 1.7718700989638E-01 -1.1511712218068E-01 + 8 7.0000000000000E-02 2.0651463357255E-01 -1.3396840980953E-01 + 9 8.0000000000000E-02 2.3574805212630E-01 -1.5266451967291E-01 + 10 9.0000000000000E-02 2.6487362319713E-01 -1.7118285938766E-01 + 11 1.0000000000000E-01 2.9387763273390E-01 -1.8950067686844E-01 + 12 1.1000000000000E-01 3.2274628734326E-01 -2.0759504650753E-01 + 13 1.2000000000000E-01 3.5146570709624E-01 -2.2544285746005E-01 + 14 1.3000000000000E-01 3.8002191884174E-01 -2.4302080423438E-01 + 15 1.4000000000000E-01 4.0840085007471E-01 -2.6030537977714E-01 + 16 1.5000000000000E-01 4.3658832340641E-01 -2.7727287123031E-01 + 17 1.6000000000000E-01 4.6457005168306E-01 -2.9389935852639E-01 + 18 1.7000000000000E-01 4.9233163379845E-01 -3.1016071597420E-01 + 19 1.8000000000000E-01 5.1985855124512E-01 -3.2603261697414E-01 + 20 1.9000000000000E-01 5.4713616544781E-01 -3.4149054198733E-01 + 21 2.0000000000000E-01 5.7414971592163E-01 -3.5650978986825E-01 + 22 2.1000000000000E-01 6.0088431929662E-01 -3.7106549265427E-01 + 23 2.2000000000000E-01 6.2732496924897E-01 -3.8513263388968E-01 + 24 2.3000000000000E-01 6.5345653737793E-01 -3.9868607054506E-01 + 25 2.4000000000000E-01 6.7926377506648E-01 -4.1170055857568E-01 + 26 2.5000000000000E-01 7.0473131636192E-01 -4.2415078214531E-01 + 27 2.6000000000000E-01 7.2984368191165E-01 -4.3601138652364E-01 + 28 2.7000000000000E-01 7.5458528398752E-01 -4.4725701464853E-01 + 29 2.8000000000000E-01 7.7894043263067E-01 -4.5786234732500E-01 + 30 2.9000000000000E-01 8.0289334294693E-01 -4.6780214701538E-01 + 31 3.0000000000000E-01 8.2642814358129E-01 -4.7705130515670E-01 + 32 3.1000000000000E-01 8.4952888639759E-01 -4.8558489292275E-01 + 33 3.2000000000000E-01 8.7217955738780E-01 -4.9337821533054E-01 + 34 3.3000000000000E-01 8.9436408883305E-01 -5.0040686857224E-01 + 35 3.4000000000000E-01 9.1606637273577E-01 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1.1006365364167E-12 + 585 5.8400000000000E+00 1.6909986985550E-03 1.6910386495373E-03 1.0405123376149E-12 + 586 5.8500000000000E+00 1.6673092971853E-03 1.6673486718625E-03 9.8367721888033E-13 + 587 5.8600000000000E+00 1.6439585500948E-03 1.6439973571217E-03 9.2995100426307E-13 + 588 5.8700000000000E+00 1.6209415030056E-03 1.6209797509019E-03 8.7916338618960E-13 + 589 5.8800000000000E+00 1.5982532759707E-03 1.5982909731232E-03 8.3115338362420E-13 + 590 5.8900000000000E+00 1.5758890622118E-03 1.5759262168764E-03 7.8576848105498E-13 + 591 5.9000000000000E+00 1.5538441270418E-03 1.5538807473456E-03 7.4286508278856E-13 + 592 5.9100000000000E+00 1.5321138067272E-03 1.5321499006708E-03 7.0230749450098E-13 + 593 5.9200000000000E+00 1.5106935073865E-03 1.5107290828459E-03 6.6396729328403E-13 + 594 5.9300000000000E+00 1.4895787039257E-03 1.4896137686543E-03 6.2772308715753E-13 + 595 5.9400000000000E+00 1.4687649389805E-03 1.4687995006112E-03 5.9346012793235E-13 + 596 5.9500000000000E+00 1.4482478218766E-03 1.4482818879235E-03 5.6106994665419E-13 + 597 5.9600000000000E+00 1.4280230275894E-03 1.4280566054500E-03 5.3044977719248E-13 + 598 5.9700000000000E+00 1.4080862957769E-03 1.4081193927338E-03 5.0150281963490E-13 + 599 5.9800000000000E+00 1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/tests/Relax/Si/Si.refgeopt b/tests/Relax/Si/Si.refgeopt new file mode 100644 index 00000000..3a5b42dc --- /dev/null +++ b/tests/Relax/Si/Si.refgeopt @@ -0,0 +1,42 @@ +:RELAXSTEP: 1 +:R: + 2.5498270530E-01 2.5498270530E-01 0.0000000000E+00 + 2.5498270530E+00 2.5498270530E+00 2.5498270530E+00 +:F: + -7.7904262858E-02 -7.7904254485E-02 -1.4480171253E-02 + 7.7904262858E-02 7.7904254485E-02 1.4480171253E-02 +:RELAXSTEP: 2 +:R: + 5.3521581279E+00 5.3521581282E+00 1.0198847496E+01 + 2.5523057363E+00 2.5523057360E+00 2.5502877692E+00 +:F: + -7.6306583486E-02 -7.6306582382E-02 -1.3628191671E-02 + 7.6306583486E-02 7.6306582382E-02 1.3628191671E-02 +:RELAXSTEP: 3 +:R: + 5.2947867222E+00 5.2947867233E+00 1.0188601086E+01 + 2.6096771419E+00 2.6096771408E+00 2.5605341788E+00 +:F: + -4.0379999862E-02 -4.0379998691E-02 2.4925726486E-03 + 4.0379999862E-02 4.0379998691E-02 -2.4925726486E-03 +:RELAXSTEP: 4 +:R: + 5.2297423169E+00 5.2297423199E+00 1.0192687231E+01 + 2.6747215472E+00 2.6747215443E+00 2.5564480335E+00 +:F: + -1.5568052451E-03 -1.5568067063E-03 3.9869192898E-03 + 1.5568052451E-03 1.5568067063E-03 -3.9869192898E-03 +:RELAXSTEP: 5 +:R: + 5.2268574332E+00 5.2268574350E+00 1.0196158098E+01 + 2.6776064310E+00 2.6776064292E+00 2.5529771669E+00 +:F: + 1.7124966457E-04 1.7124362097E-04 1.8953673358E-03 + -1.7124966457E-04 -1.7124362097E-04 -1.8953673358E-03 +:RELAXSTEP: 6 +:R: + 5.2267141126E+00 5.2267141075E+00 1.0198594170E+01 + 2.6777497516E+00 2.6777497566E+00 2.5505410951E+00 +:F: + 2.5841385597E-04 2.5841583116E-04 4.2291172816E-04 + -2.5841385597E-04 -2.5841583116E-04 -4.2291172816E-04 diff --git a/tests/Relax/Si/Si.refout b/tests/Relax/Si/Si.refout new file mode 100644 index 00000000..8244ace5 --- /dev/null +++ b/tests/Relax/Si/Si.refout @@ -0,0 +1,260 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 18:00:28 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.212000 7.212000 7.212000 +LATVEC: +0.500000000000000 0.500000000000000 0.000000000000000 +0.000000000000000 0.500000000000000 0.500000000000000 +0.500000000000000 0.000000000000000 0.500000000000000 +FD_GRID: 20 20 20 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 22 +NSTATES: 10 +EXCHANGE_CORRELATION: GGA_PBE +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +RELAX_FLAG: 1 +RELAX_METHOD: LBFGS +RELAX_NITER: 20 +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Relax/Si/Si.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.360600 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Relax/Si/Si.out +Total number of atom types : 1 +Total number of atoms : 2 +Total number of electrons : 8 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 9.01 9.01 9.01 +Number of atoms of type 1 : 2 +Estimated total memory usage : 25.02 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.5773414079E+00 9.287E-02 1.017 +2 -3.6253785464E+00 5.904E-02 0.427 +3 -3.6409356007E+00 4.837E-02 0.429 +4 -3.6439796449E+00 3.693E-02 0.426 +5 -3.6459349742E+00 1.436E-02 0.399 +6 -3.6461208865E+00 9.494E-03 0.396 +7 -3.6463019743E+00 4.386E-03 0.383 +8 -3.6463184427E+00 1.577E-03 0.386 +9 -3.6463193425E+00 1.069E-03 0.386 +10 -3.6463224264E+00 3.269E-04 0.398 +11 -3.6463224388E+00 1.796E-04 0.387 +12 -3.6463225451E+00 6.608E-05 0.363 +13 -3.6463225509E+00 1.862E-05 0.344 +14 -3.6463225457E+00 9.495E-06 0.341 +15 -3.6463225459E+00 3.940E-06 0.344 +16 -3.6463225374E+00 1.162E-06 0.344 +17 -3.6463225453E+00 6.274E-07 0.310 +Total number of SCF: 17 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.6463225453E+00 (Ha/atom) +Total free energy : -7.2926450905E+00 (Ha) +Band structure energy : 1.1488738467E+00 (Ha) +Exchange correlation energy : -2.5641215797E+00 (Ha) +Self and correction energy : -2.5550989613E+01 (Ha) +Entropy*kb*T : -2.3862682699E-07 (Ha) +Fermi level : 3.0731242685E-01 (Ha) +Average force : 1.1112075593E-01 (Ha/Bohr) +Maximum force : 1.1112075593E-01 (Ha/Bohr) +Time for force calculation : 0.660 (sec) +Relax time : 8.952 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.6467091090E+00 6.764E-04 0.440 +2 -3.6467098054E+00 3.600E-04 0.440 +3 -3.6467099018E+00 1.111E-04 0.347 +4 -3.6467099091E+00 4.660E-05 0.355 +5 -3.6467099192E+00 7.833E-06 0.346 +6 -3.6467099152E+00 3.216E-06 0.343 +7 -3.6467099179E+00 1.524E-06 0.329 +8 -3.6467099157E+00 7.151E-07 0.299 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.6467099157E+00 (Ha/atom) +Total free energy : -7.2934198315E+00 (Ha) +Band structure energy : 1.1488113755E+00 (Ha) +Exchange correlation energy : -2.5641452204E+00 (Ha) +Self and correction energy : -2.5551003496E+01 (Ha) +Entropy*kb*T : -1.3809071900E-07 (Ha) +Fermi level : 3.0719303547E-01 (Ha) +Average force : 1.0877093732E-01 (Ha/Bohr) +Maximum force : 1.0877093732E-01 (Ha/Bohr) +Time for force calculation : 0.697 (sec) +Relax time : 4.369 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.6530134200E+00 1.456E-02 0.424 +2 -3.6533844309E+00 7.359E-03 0.425 +3 -3.6534277718E+00 2.233E-03 0.336 +4 -3.6534300582E+00 1.110E-03 0.418 +5 -3.6534315887E+00 1.776E-04 0.343 +6 -3.6534316502E+00 5.722E-05 0.338 +7 -3.6534316614E+00 3.930E-05 0.298 +8 -3.6534316619E+00 1.630E-05 0.300 +9 -3.6534316629E+00 5.341E-06 0.318 +10 -3.6534316665E+00 3.412E-06 0.297 +11 -3.6534316643E+00 4.336E-07 0.258 +Total number of SCF: 11 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.6534316643E+00 (Ha/atom) +Total free energy : -7.3068633285E+00 (Ha) +Band structure energy : 1.1475574286E+00 (Ha) +Exchange correlation energy : -2.5645574487E+00 (Ha) +Self and correction energy : -2.5550647745E+01 (Ha) +Entropy*kb*T : -2.8001903615E-11 (Ha) +Fermi level : 3.0940234800E-01 (Ha) +Average force : 5.7160314918E-02 (Ha/Bohr) +Maximum force : 5.7160314918E-02 (Ha/Bohr) +Time for force calculation : 0.688 (sec) +Relax time : 5.250 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.6556389291E+00 9.675E-02 0.476 +2 -3.6559591997E+00 6.864E-02 0.477 +3 -3.6561657339E+00 1.696E-03 0.356 +4 -3.6561677907E+00 1.132E-03 0.340 +5 -3.6561680077E+00 2.014E-04 0.309 +6 -3.6561680168E+00 5.154E-05 0.298 +7 -3.6561680184E+00 1.631E-05 0.311 +8 -3.6561680191E+00 5.783E-06 0.299 +9 -3.6561680141E+00 2.048E-06 0.312 +10 -3.6561680081E+00 3.639E-07 0.294 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.6561680081E+00 (Ha/atom) +Total free energy : -7.3123360161E+00 (Ha) +Band structure energy : 1.1469598576E+00 (Ha) +Exchange correlation energy : -2.5647419369E+00 (Ha) +Self and correction energy : -2.5550269733E+01 (Ha) +Entropy*kb*T : -2.3982557473E-11 (Ha) +Fermi level : 3.2076104449E-01 (Ha) +Average force : 4.5544280777E-03 (Ha/Bohr) +Maximum force : 4.5544280777E-03 (Ha/Bohr) +Time for force calculation : 0.690 (sec) +Relax time : 4.887 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.6561819795E+00 2.182E-03 0.364 +2 -3.6561821789E+00 1.555E-03 0.365 +3 -3.6561822209E+00 5.515E-05 0.344 +4 -3.6561822244E+00 2.849E-05 0.350 +5 -3.6561822250E+00 6.052E-06 0.338 +6 -3.6561822248E+00 2.977E-06 0.343 +7 -3.6561822249E+00 2.802E-07 0.303 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.6561822249E+00 (Ha/atom) +Total free energy : -7.3123644498E+00 (Ha) +Band structure energy : 1.1469575359E+00 (Ha) +Exchange correlation energy : -2.5647428306E+00 (Ha) +Self and correction energy : -2.5550269246E+01 (Ha) +Entropy*kb*T : -2.7099527176E-11 (Ha) +Fermi level : 3.2113715874E-01 (Ha) +Average force : 1.9107768480E-03 (Ha/Bohr) +Maximum force : 1.9107768480E-03 (Ha/Bohr) +Time for force calculation : 0.720 (sec) +Relax time : 3.968 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.6561849417E+00 1.335E-03 0.353 +2 -3.6561849917E+00 9.525E-04 0.354 +3 -3.6561849996E+00 2.252E-05 0.311 +4 -3.6561850007E+00 1.320E-05 0.311 +5 -3.6561850016E+00 2.360E-06 0.311 +6 -3.6561850006E+00 1.346E-06 0.295 +7 -3.6561850001E+00 1.278E-07 0.267 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.6561850001E+00 (Ha/atom) +Total free energy : -7.3123700002E+00 (Ha) +Band structure energy : 1.1469568365E+00 (Ha) +Exchange correlation energy : -2.5647428949E+00 (Ha) +Self and correction energy : -2.5550269273E+01 (Ha) +Entropy*kb*T : -2.7180306048E-11 (Ha) +Fermi level : 3.2118677707E-01 (Ha) +Average force : 5.5893719913E-04 (Ha/Bohr) +Maximum force : 5.5893719913E-04 (Ha/Bohr) +Time for force calculation : 0.691 (sec) +Relax time : 3.836 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 32.497 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Relax/Si/Si.refrestart b/tests/Relax/Si/Si.refrestart new file mode 100644 index 00000000..461ac9f9 --- /dev/null +++ b/tests/Relax/Si/Si.refrestart @@ -0,0 +1,284 @@ +:RELAXSTEP: 6 +:R: + 5.2267141126E+00 5.2267141075E+00 1.0198594170E+01 + 2.6777497516E+00 2.6777497566E+00 2.5505410951E+00 +:ISFD: 0 +:ISRESET: 0 +:STEP: 3 +:DX: + -5.7371405658E-02 + -5.7371404828E-02 + -1.0246409641E-02 + 5.7371405658E-02 + 5.7371404828E-02 + 1.0246409641E-02 + -6.5044405321E-02 + -6.5044403432E-02 + 4.0861453730E-03 + 6.5044405321E-02 + 6.5044403432E-02 + -4.0861453730E-03 + -2.8848837137E-03 + -2.8848849581E-03 + 3.4708665685E-03 + 2.8848837137E-03 + 2.8848849581E-03 + -3.4708665685E-03 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 0.0000000000E+00 + 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8.5779890327594E-05 8.5784300705789E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 8.4377684132935E-05 8.4382030538966E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.2998561050490E-05 8.3002844409211E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.1642138454675E-05 8.1646359677635E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.0308040113324E-05 8.0312200098958E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite E. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM ANE REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUEOPOTENTIAL ANE OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13043 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49125 0.00000 +# +# VANEERBILT-KLEINMAN-BYLANEER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MOEEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG EERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRIE +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +ENE_PSP diff --git a/tests/Relax/SiH4/Si.psp8 b/tests/Relax/SiH4/Si.psp8 new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/tests/Relax/SiH4/Si.psp8 @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 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1.8405339487589E-03 1.8405775471770E-03 1.4576645572502E-12 + 580 5.7900000000000E+00 1.8147042704930E-03 1.8147472377115E-03 1.3780048578199E-12 + 581 5.8000000000000E+00 1.7892445995611E-03 1.7892869450939E-03 1.3027048173254E-12 + 582 5.8100000000000E+00 1.7641495106182E-03 1.7641912438299E-03 1.2315254575840E-12 + 583 5.8200000000000E+00 1.7394136598927E-03 1.7394547900014E-03 1.1642404349947E-12 + 584 5.8300000000000E+00 1.7150317839754E-03 1.7150723200550E-03 1.1006365364167E-12 + 585 5.8400000000000E+00 1.6909986985550E-03 1.6910386495373E-03 1.0405123376149E-12 + 586 5.8500000000000E+00 1.6673092971853E-03 1.6673486718625E-03 9.8367721888033E-13 + 587 5.8600000000000E+00 1.6439585500948E-03 1.6439973571217E-03 9.2995100426307E-13 + 588 5.8700000000000E+00 1.6209415030056E-03 1.6209797509019E-03 8.7916338618960E-13 + 589 5.8800000000000E+00 1.5982532759707E-03 1.5982909731232E-03 8.3115338362420E-13 + 590 5.8900000000000E+00 1.5758890622118E-03 1.5759262168764E-03 7.8576848105498E-13 + 591 5.9000000000000E+00 1.5538441270418E-03 1.5538807473456E-03 7.4286508278856E-13 + 592 5.9100000000000E+00 1.5321138067272E-03 1.5321499006708E-03 7.0230749450098E-13 + 593 5.9200000000000E+00 1.5106935073865E-03 1.5107290828459E-03 6.6396729328403E-13 + 594 5.9300000000000E+00 1.4895787039257E-03 1.4896137686543E-03 6.2772308715753E-13 + 595 5.9400000000000E+00 1.4687649389805E-03 1.4687995006112E-03 5.9346012793235E-13 + 596 5.9500000000000E+00 1.4482478218766E-03 1.4482818879235E-03 5.6106994665419E-13 + 597 5.9600000000000E+00 1.4280230275894E-03 1.4280566054500E-03 5.3044977719248E-13 + 598 5.9700000000000E+00 1.4080862957769E-03 1.4081193927338E-03 5.0150281963490E-13 + 599 5.9800000000000E+00 1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/tests/Relax/SiH4/SiH4.geopt b/tests/Relax/SiH4/SiH4.geopt new file mode 100644 index 00000000..9ae6d943 --- /dev/null +++ b/tests/Relax/SiH4/SiH4.geopt @@ -0,0 +1,221 @@ +:RELAXSTEP: 1 +:R: + 6.5000000000 6.5000000000 6.5000000000 + 8.3177520000 7.8177550000 7.5177550000 + 4.8822430000 3.9822440000 8.1177570000 + 4.8822430000 7.8177560000 5.8822440000 + 8.2177510000 4.8822480000 3.8822480000 +:F: + 0.1217973574 -0.2550062985 0.0118489087 + 0.0627808336 0.0406293215 0.0455099601 + 0.0300467914 0.0384956279 -0.0191891811 + -0.1846571914 0.1504816644 -0.0780219204 + -0.0299677910 0.0253996847 0.0398522327 +:RELAXSTEP: 2 +:R: + 6.5015399812 6.4967757518 6.5001498152 + 8.3185457882 7.8182687089 7.5183304188 + 4.8826229056 3.9827307310 8.1175143759 + 4.8799082317 7.8196586598 5.8812575066 + 8.2173720933 4.8825691485 3.8827518836 +:F: + 0.1186546970 -0.2518108826 0.0106795548 + 0.0623269457 0.0403556694 0.0452605023 + 0.0300924536 0.0383857217 -0.0191677273 + -0.1811608737 0.1477376369 -0.0766277725 + -0.0299132226 0.0253318547 0.0398554427 +:RELAXSTEP: 3 +:R: + 6.5496896606 6.3945917376 6.5044835428 + 8.3438378544 7.8346449047 7.5366969793 + 4.8948343226 3.9983075285 8.1097361762 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6.1141115102 6.3547095362 + 8.4505501158 7.7321036457 7.7897973576 + 5.2740383529 4.1893294575 7.9570033861 + 4.5801196888 7.9613058836 5.5803045163 + 7.8841421261 5.0031525029 4.2181892037 +:F: + -0.0144076053 0.0177419027 0.0153971015 + -0.0016615914 -0.0055025196 0.0031625583 + 0.0049525033 0.0015503160 -0.0022634825 + 0.0050776583 -0.0065901846 -0.0042583399 + 0.0060390351 -0.0071995146 -0.0120378374 +:RELAXSTEP: 11 +:R: + 6.5522933901 6.1865751874 6.4175962856 + 8.4437636384 7.7096295735 7.8027142699 + 5.2942659802 4.1956614502 7.9477585904 + 4.6008584898 7.9343894354 5.5629120770 + 7.9088075014 4.9737473536 4.1690227771 +:F: + 0.0096952456 -0.0084914001 -0.0121830518 + 0.0013991968 -0.0005502196 0.0072512979 + 0.0016788553 -0.0001375103 0.0017276248 + -0.0056758445 0.0041900547 -0.0060469409 + -0.0070974532 0.0049890753 0.0092510699 +:RELAXSTEP: 12 +:R: + 6.5734986692 6.1632796993 6.3934458180 + 8.4464388685 7.7142528290 7.8057241694 + 5.2910720791 4.1941198157 7.9512570958 + 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0.0039009776 + -0.0013596219 -0.0028105462 0.0015668909 + 0.0023434144 0.0010089975 -0.0006187547 + 0.0006853125 -0.0010516527 -0.0025151412 + 0.0012356579 -0.0010248358 -0.0023339726 +:RELAXSTEP: 15 +:R: + 6.5750731557 6.1986463033 6.3773463564 + 8.4339439747 7.6487748752 7.9098452096 + 5.3585882203 4.2134101328 7.9507629094 + 4.5675194606 7.9434597174 5.4539756901 + 7.8648641887 4.9957119712 4.2080738346 +:F: + -0.0035431290 0.0018007190 0.0008455919 + -0.0003888696 -0.0007869164 0.0003283751 + 0.0008030075 0.0000480934 0.0001902325 + 0.0014316287 -0.0009437564 0.0001082319 + 0.0016973624 -0.0001181396 -0.0014724314 +:RELAXSTEP: 16 +:R: + 6.5467908641 6.2099213502 6.3639189228 + 8.4300388474 7.6321152264 7.9351547180 + 5.3772563356 4.2143854817 7.9575060705 + 4.5740112698 7.9389846150 5.4360489623 + 7.8718916832 5.0045963267 4.2073753263 +:F: + 0.0059724280 -0.0014064777 0.0047655875 + -0.0032893255 -0.0019158723 -0.0027387165 + -0.0002346978 0.0000559629 -0.0004371620 + -0.0028847096 0.0026625286 -0.0011209214 + 0.0004363049 0.0006038586 -0.0004687875 +:RELAXSTEP: 17 +:R: + 6.5616143849 6.2065627824 6.3761054076 + 8.4261197659 7.6331343714 7.9245309994 + 5.3725080073 4.2146321827 7.9547706426 + 4.5686605774 7.9433908532 5.4388133772 + 7.8710862645 5.0022828103 4.2057835731 +:F: + 0.0002813695 -0.0004308475 0.0000486919 + -0.0007324534 -0.0003682796 -0.0002892162 + 0.0000120323 -0.0002852214 0.0001455923 + -0.0001279187 0.0003479035 0.0001041501 + 0.0005669703 0.0007364449 -0.0000092180 diff --git a/tests/Relax/SiH4/SiH4.inpt b/tests/Relax/SiH4/SiH4.inpt new file mode 100644 index 00000000..6f464167 --- /dev/null +++ b/tests/Relax/SiH4/SiH4.inpt @@ -0,0 +1,27 @@ +# Test: SiH4 # +CELL: 13 13 13 +FD_GRID: 33 33 33 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +CHEB_DEGREE: 20 +#RHO_TRIGER: 3 +EXCHANGE_CORRELATION: LDA_PW +MAXIT_SCF: 30 +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 6 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001 +MIXING_VARIABLE: potential + +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_RELAXOUT: 1 +PRINT_RESTART_FQ: 5 + +RELAX_FLAG: 1 +RELAX_METHOD: LBFGS +TOL_RELAX: 1e-3 +RELAX_NITER: 45 + +RESTART_FLAG: 0 \ No newline at end of file diff --git a/tests/Relax/SiH4/SiH4.ion b/tests/Relax/SiH4/SiH4.ion new file mode 100644 index 00000000..677f6140 --- /dev/null +++ b/tests/Relax/SiH4/SiH4.ion @@ -0,0 +1,39 @@ +#========================= +# 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: Si # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +ATOMIC_MASS: 28.0855 +COORD_FRAC: +0.5 0.5 0.5 +RELAX: +1 1 1 + +ATOM_TYPE: H # atom type followed with valence charge +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: H.psp8 +ATOMIC_MASS: 1.00794000 +COORD: # coordinates follows 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diff --git a/tests/Relax/SiH4/SiH4.refout b/tests/Relax/SiH4/SiH4.refout new file mode 100644 index 00000000..8e9668d2 --- /dev/null +++ b/tests/Relax/SiH4/SiH4.refout @@ -0,0 +1,539 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 18:00:59 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 13.000000 13.000000 13.000000 +FD_GRID: 33 33 33 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 20 +NSTATES: 6 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 30 +RELAX_FLAG: 1 +RELAX_METHOD: LBFGS +RELAX_NITER: 45 +L_HISTORY: 20 +L_FINIT_STP: 0.005000 +L_MAXMOV: 0.200000 +L_AUTOSCALE: 1 +L_LINEOPT: 1 +L_ICURV: 1.000000 +TOL_RELAX: 1.00E-03 +TOL_SCF: 1.00E-05 +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: 5 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: Relax/SiH4/SiH4.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.393939 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Relax/SiH4/SiH4.out +Total number of atom types : 2 +Total number of atoms : 5 +Total number of electrons : 8 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.48 7.48 7.48 +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : H 1 +Pseudopotential : H.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 7.48 7.48 7.48 +Number of atoms of type 2 : 4 +Estimated total memory usage : 108.03 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2194536085E+00 1.411E-01 0.595 +2 -1.2240038863E+00 6.996E-02 0.326 +3 -1.2254843263E+00 1.939E-02 0.303 +4 -1.2255721817E+00 7.154E-03 0.315 +5 -1.2255766735E+00 2.908E-03 0.269 +6 -1.2255775878E+00 8.585E-04 0.266 +7 -1.2255778701E+00 2.408E-04 0.267 +8 -1.2255778741E+00 8.918E-05 0.268 +9 -1.2255778641E+00 3.914E-05 0.263 +10 -1.2255778634E+00 1.059E-05 0.242 +11 -1.2255778861E+00 4.488E-06 0.233 +Total number of SCF: 11 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2255778861E+00 (Ha/atom) +Total free energy : -6.1278894305E+00 (Ha) +Band structure energy : -2.6388220477E+00 (Ha) +Exchange correlation energy : -2.4821871022E+00 (Ha) +Self and correction energy : -1.9404779370E+01 (Ha) +Entropy*kb*T : -3.6358422795E-10 (Ha) +Fermi level : -5.0383119553E-02 (Ha) +Average force : 1.4589507531E-01 (Ha/Bohr) +Maximum force : 2.8284753098E-01 (Ha/Bohr) +Time for force calculation : 0.289 (sec) +Relax time : 4.223 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2260000954E+00 1.439E-03 0.338 +2 -1.2260009047E+00 5.863E-04 0.339 +3 -1.2260010745E+00 7.999E-05 0.273 +4 -1.2260011222E+00 3.031E-05 0.263 +5 -1.2260011272E+00 1.265E-05 0.239 +6 -1.2260011084E+00 2.805E-06 0.210 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2260011084E+00 (Ha/atom) +Total free energy : -6.1300055421E+00 (Ha) +Band structure energy : -2.6378966923E+00 (Ha) +Exchange correlation energy : -2.4816084308E+00 (Ha) +Self and correction energy : -1.9405592626E+01 (Ha) +Entropy*kb*T : -3.6357386769E-10 (Ha) +Fermi level : -5.0341122664E-02 (Ha) +Average force : 1.4396413862E-01 (Ha/Bohr) +Maximum force : 2.7856627039E-01 (Ha/Bohr) +Time for force calculation : 0.288 (sec) +Relax time : 2.219 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2358897245E+00 4.427E-02 0.339 +2 -1.2366272567E+00 1.902E-02 0.339 +3 -1.2368041037E+00 2.337E-03 0.285 +4 -1.2368083874E+00 1.051E-03 0.291 +5 -1.2368091395E+00 3.466E-04 0.266 +6 -1.2368092312E+00 1.029E-04 0.258 +7 -1.2368092258E+00 4.489E-05 0.247 +8 -1.2368092265E+00 1.388E-05 0.223 +9 -1.2368092613E+00 3.663E-06 0.226 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2368092613E+00 (Ha/atom) +Total free energy : -6.1840463064E+00 (Ha) +Band structure energy : -2.6095577275E+00 (Ha) +Exchange correlation energy : -2.4641358885E+00 (Ha) +Self and correction energy : -1.9421613405E+01 (Ha) +Entropy*kb*T : -3.7336703977E-10 (Ha) +Fermi level : -4.8865792965E-02 (Ha) +Average force : 9.3715138278E-02 (Ha/Bohr) +Maximum force : 1.7028072200E-01 (Ha/Bohr) +Time for force calculation : 0.329 (sec) +Relax time : 3.030 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2404138346E+00 8.547E-02 0.365 +2 -1.2419878116E+00 5.050E-02 0.365 +3 -1.2424991108E+00 1.670E-02 0.285 +4 -1.2425165425E+00 3.064E-03 0.296 +5 -1.2425169673E+00 9.908E-04 0.268 +6 -1.2425173553E+00 2.733E-04 0.246 +7 -1.2425173777E+00 1.377E-04 0.255 +8 -1.2425173800E+00 2.784E-05 0.244 +9 -1.2425173798E+00 1.509E-05 0.240 +10 -1.2425173828E+00 3.643E-06 0.218 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2425173828E+00 (Ha/atom) +Total free energy : -6.2125869138E+00 (Ha) +Band structure energy : -2.5716056523E+00 (Ha) +Exchange correlation energy : -2.4430056463E+00 (Ha) +Self and correction energy : -1.9342618780E+01 (Ha) +Entropy*kb*T : -3.7156180163E-10 (Ha) +Fermi level : -4.6863401405E-02 (Ha) +Average force : 5.3075312687E-02 (Ha/Bohr) +Maximum force : 8.8760146588E-02 (Ha/Bohr) +Time for force calculation : 0.289 (sec) +Relax time : 3.334 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2435809654E+00 2.433E-02 0.344 +2 -1.2435907300E+00 1.700E-02 0.344 +3 -1.2435911610E+00 9.444E-04 0.286 +4 -1.2435912285E+00 2.746E-04 0.287 +5 -1.2435912481E+00 6.584E-05 0.262 +6 -1.2435912700E+00 3.137E-05 0.262 +7 -1.2435912473E+00 7.420E-06 0.228 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2435912473E+00 (Ha/atom) +Total free energy : -6.2179562364E+00 (Ha) +Band structure energy : -2.5585159021E+00 (Ha) +Exchange correlation energy : -2.4370691704E+00 (Ha) +Self and correction energy : -1.9264408556E+01 (Ha) +Entropy*kb*T : -4.1272333339E-10 (Ha) +Fermi level : -4.5060714124E-02 (Ha) +Average force : 3.7840554511E-02 (Ha/Bohr) +Maximum force : 5.7040875239E-02 (Ha/Bohr) +Time for force calculation : 0.284 (sec) +Relax time : 2.573 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2448800989E+00 2.528E-02 0.363 +2 -1.2449112152E+00 1.742E-02 0.364 +3 -1.2449127573E+00 2.537E-03 0.285 +4 -1.2449130269E+00 6.968E-04 0.287 +5 -1.2449132009E+00 1.060E-04 0.264 +6 -1.2449132130E+00 4.993E-05 0.276 +7 -1.2449132028E+00 1.443E-05 0.242 +8 -1.2449132007E+00 6.515E-06 0.241 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2449132007E+00 (Ha/atom) +Total free energy : -6.2245660035E+00 (Ha) +Band structure energy : -2.5523969937E+00 (Ha) +Exchange correlation energy : -2.4372761121E+00 (Ha) +Self and correction energy : -1.9139287050E+01 (Ha) +Entropy*kb*T : -4.6873590492E-10 (Ha) +Fermi level : -4.1417984608E-02 (Ha) +Average force : 1.8498185426E-02 (Ha/Bohr) +Maximum force : 3.0178663265E-02 (Ha/Bohr) +Time for force calculation : 0.285 (sec) +Relax time : 2.878 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2455967531E+00 2.427E-02 0.361 +2 -1.2456043021E+00 1.691E-02 0.362 +3 -1.2456049570E+00 1.281E-03 0.287 +4 -1.2456053514E+00 4.238E-04 0.286 +5 -1.2456054232E+00 7.132E-05 0.266 +6 -1.2456054350E+00 2.976E-05 0.266 +7 -1.2456054440E+00 9.714E-06 0.246 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2456054440E+00 (Ha/atom) +Total free energy : -6.2280272201E+00 (Ha) +Band structure energy : -2.5637799667E+00 (Ha) +Exchange correlation energy : -2.4476639054E+00 (Ha) +Self and correction energy : -1.9136356986E+01 (Ha) +Entropy*kb*T : -4.7127526955E-10 (Ha) +Fermi level : -3.9310036234E-02 (Ha) +Average force : 1.4892767456E-02 (Ha/Bohr) +Maximum force : 2.3501408726E-02 (Ha/Bohr) +Time for force calculation : 0.288 (sec) +Relax time : 2.625 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2463638960E+00 1.610E-02 0.361 +2 -1.2463917475E+00 1.083E-02 0.362 +3 -1.2463947192E+00 2.445E-03 0.288 +4 -1.2463948461E+00 8.592E-04 0.287 +5 -1.2463950768E+00 1.107E-04 0.264 +6 -1.2463950799E+00 3.815E-05 0.271 +7 -1.2463951065E+00 1.112E-05 0.243 +8 -1.2463950872E+00 5.591E-06 0.218 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2463950872E+00 (Ha/atom) +Total free energy : -6.2319754358E+00 (Ha) +Band structure energy : -2.5936202918E+00 (Ha) +Exchange correlation energy : -2.4737854171E+00 (Ha) +Self and correction energy : -1.9193906579E+01 (Ha) +Entropy*kb*T : -4.8208247321E-10 (Ha) +Fermi level : -3.5458051597E-02 (Ha) +Average force : 9.6369211888E-03 (Ha/Bohr) +Maximum force : 1.3106502940E-02 (Ha/Bohr) +Time for force calculation : 0.291 (sec) +Relax time : 2.854 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468782305E+00 2.075E-02 0.364 +2 -1.2469089297E+00 1.382E-02 0.364 +3 -1.2469169833E+00 3.265E-03 0.288 +4 -1.2469182110E+00 5.661E-04 0.288 +5 -1.2469183102E+00 1.471E-04 0.288 +6 -1.2469183154E+00 4.628E-05 0.264 +7 -1.2469183161E+00 1.822E-05 0.258 +8 -1.2469183176E+00 4.281E-06 0.222 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2469183176E+00 (Ha/atom) +Total free energy : -6.2345915878E+00 (Ha) +Band structure energy : -2.6010956317E+00 (Ha) +Exchange correlation energy : -2.4803329630E+00 (Ha) +Self and correction energy : -1.9181584176E+01 (Ha) +Entropy*kb*T : -5.0863580048E-10 (Ha) +Fermi level : -3.4786869485E-02 (Ha) +Average force : 7.8797263307E-03 (Ha/Bohr) +Maximum force : 1.0132671826E-02 (Ha/Bohr) +Time for force calculation : 0.293 (sec) +Relax time : 2.887 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473953100E+00 1.500E-02 0.360 +2 -1.2474328423E+00 9.655E-03 0.360 +3 -1.2474388598E+00 2.876E-03 0.291 +4 -1.2474390817E+00 1.170E-03 0.288 +5 -1.2474393285E+00 1.263E-04 0.270 +6 -1.2474393437E+00 4.741E-05 0.273 +7 -1.2474393360E+00 1.244E-05 0.244 +8 -1.2474393719E+00 5.731E-06 0.283 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2474393719E+00 (Ha/atom) +Total free energy : -6.2371968597E+00 (Ha) +Band structure energy : -2.6046654014E+00 (Ha) +Exchange correlation energy : -2.4812937668E+00 (Ha) +Self and correction energy : -1.9231609309E+01 (Ha) +Entropy*kb*T : -4.4771107808E-10 (Ha) +Fermi level : -3.4562819442E-02 (Ha) +Average force : 1.2859103014E-02 (Ha/Bohr) +Maximum force : 2.7518823197E-02 (Ha/Bohr) +Time for force calculation : 0.289 (sec) +Relax time : 2.920 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2477065520E+00 1.752E-02 0.365 +2 -1.2477238967E+00 1.206E-02 0.366 +3 -1.2477251891E+00 1.997E-03 0.289 +4 -1.2477253575E+00 5.878E-04 0.291 +5 -1.2477254784E+00 9.235E-05 0.266 +6 -1.2477254786E+00 3.738E-05 0.266 +7 -1.2477255204E+00 9.516E-06 0.244 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2477255204E+00 (Ha/atom) +Total free energy : -6.2386276019E+00 (Ha) +Band structure energy : -2.6058406447E+00 (Ha) +Exchange correlation energy : -2.4819829532E+00 (Ha) +Self and correction energy : -1.9226025295E+01 (Ha) +Entropy*kb*T : -4.3992505493E-10 (Ha) +Fermi level : -3.4640972928E-02 (Ha) +Average force : 9.9256775817E-03 (Ha/Bohr) +Maximum force : 1.7772699343E-02 (Ha/Bohr) +Time for force calculation : 0.283 (sec) +Relax time : 2.642 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2476983174E+00 9.334E-03 0.344 +2 -1.2477001082E+00 6.505E-03 0.344 +3 -1.2477001313E+00 4.661E-04 0.278 +4 -1.2477001356E+00 8.149E-05 0.267 +5 -1.2477001366E+00 2.270E-05 0.243 +6 -1.2477001483E+00 1.146E-05 0.245 +7 -1.2477001448E+00 1.212E-06 0.222 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2477001448E+00 (Ha/atom) +Total free energy : -6.2385007241E+00 (Ha) +Band structure energy : -2.6048575084E+00 (Ha) +Exchange correlation energy : -2.4814249047E+00 (Ha) +Self and correction energy : -1.9231606068E+01 (Ha) +Entropy*kb*T : -4.3609445996E-10 (Ha) +Fermi level : -3.4581441465E-02 (Ha) +Average force : 4.1420383193E-03 (Ha/Bohr) +Maximum force : 5.8811893364E-03 (Ha/Bohr) +Time for force calculation : 0.290 (sec) +Relax time : 2.517 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2477525950E+00 9.742E-03 0.341 +2 -1.2477527273E+00 6.818E-03 0.341 +3 -1.2477527480E+00 1.470E-04 0.262 +4 -1.2477527430E+00 8.249E-05 0.250 +5 -1.2477527492E+00 1.430E-05 0.225 +6 -1.2477528053E+00 6.213E-06 0.230 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2477528053E+00 (Ha/atom) +Total free energy : -6.2387640267E+00 (Ha) +Band structure energy : -2.6052306841E+00 (Ha) +Exchange correlation energy : -2.4815599467E+00 (Ha) +Self and correction energy : -1.9239422433E+01 (Ha) +Entropy*kb*T : -4.3428720330E-10 (Ha) +Fermi level : -3.4554825395E-02 (Ha) +Average force : 3.3487686884E-03 (Ha/Bohr) +Maximum force : 5.3367994090E-03 (Ha/Bohr) +Time for force calculation : 0.292 (sec) +Relax time : 2.209 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2479198931E+00 1.149E-02 0.297 +2 -1.2479228990E+00 8.016E-03 0.297 +3 -1.2479229663E+00 4.332E-04 0.273 +4 -1.2479229826E+00 1.273E-04 0.249 +5 -1.2479229878E+00 2.480E-05 0.228 +6 -1.2479229953E+00 1.275E-05 0.251 +7 -1.2479229933E+00 2.704E-06 0.209 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2479229933E+00 (Ha/atom) +Total free energy : -6.2396149665E+00 (Ha) +Band structure energy : -2.6069456070E+00 (Ha) +Exchange correlation energy : -2.4822704590E+00 (Ha) +Self and correction energy : -1.9266748880E+01 (Ha) +Entropy*kb*T : -3.7118084173E-10 (Ha) +Fermi level : -3.4609793196E-02 (Ha) +Average force : 3.5935754997E-03 (Ha/Bohr) +Maximum force : 6.2082855523E-03 (Ha/Bohr) +Time for force calculation : 0.326 (sec) +Relax time : 2.419 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2475932380E+00 1.328E-02 0.309 +2 -1.2475982919E+00 9.236E-03 0.309 +3 -1.2475984791E+00 7.313E-04 0.268 +4 -1.2475985272E+00 2.428E-04 0.269 +5 -1.2475985518E+00 3.861E-05 0.248 +6 -1.2475985742E+00 1.777E-05 0.246 +7 -1.2475985613E+00 3.965E-06 0.217 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2475985613E+00 (Ha/atom) +Total free energy : -6.2379928066E+00 (Ha) +Band structure energy : -2.6071999645E+00 (Ha) +Exchange correlation energy : -2.4826341388E+00 (Ha) +Self and correction energy : -1.9267997127E+01 (Ha) +Entropy*kb*T : -4.3027426027E-10 (Ha) +Fermi level : -3.4373703817E-02 (Ha) +Average force : 1.9637315666E-03 (Ha/Bohr) +Maximum force : 4.0705566814E-03 (Ha/Bohr) +Time for force calculation : 0.283 (sec) +Relax time : 2.460 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2476278255E+00 8.480E-03 0.343 +2 -1.2476294908E+00 5.920E-03 0.343 +3 -1.2476296335E+00 3.893E-04 0.273 +4 -1.2476296571E+00 1.561E-04 0.273 +5 -1.2476296663E+00 2.582E-05 0.252 +6 -1.2476296668E+00 1.372E-05 0.266 +7 -1.2476296669E+00 4.139E-06 0.218 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2476296669E+00 (Ha/atom) +Total free energy : -6.2381483344E+00 (Ha) +Band structure energy : -2.6076899907E+00 (Ha) +Exchange correlation energy : -2.4830222586E+00 (Ha) +Self and correction energy : -1.9269869749E+01 (Ha) +Entropy*kb*T : -4.4614828967E-10 (Ha) +Fermi level : -3.4313941412E-02 (Ha) +Average force : 3.5971798671E-03 (Ha/Bohr) +Maximum force : 7.7761966125E-03 (Ha/Bohr) +Time for force calculation : 0.283 (sec) +Relax time : 2.540 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2475749077E+00 5.881E-03 0.344 +2 -1.2475752993E+00 4.115E-03 0.345 +3 -1.2475753174E+00 1.920E-04 0.268 +4 -1.2475753161E+00 8.300E-05 0.267 +5 -1.2475753203E+00 1.180E-05 0.243 +6 -1.2475753617E+00 6.974E-06 0.245 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2475753617E+00 (Ha/atom) +Total free energy : -6.2378768085E+00 (Ha) +Band structure energy : -2.6074878479E+00 (Ha) +Exchange correlation energy : -2.4829307231E+00 (Ha) +Self and correction energy : -1.9270409723E+01 (Ha) +Entropy*kb*T : -4.4242788250E-10 (Ha) +Fermi level : -3.4316945835E-02 (Ha) +Average force : 6.0300387521E-04 (Ha/Bohr) +Maximum force : 9.2862411013E-04 (Ha/Bohr) +Time for force calculation : 0.286 (sec) +Relax time : 2.258 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 46.868 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Relax/SiH4/SiH4.refrestart b/tests/Relax/SiH4/SiH4.refrestart new file mode 100644 index 00000000..2c5052cb --- /dev/null +++ b/tests/Relax/SiH4/SiH4.refrestart @@ -0,0 +1,665 @@ +:RELAXSTEP: 17 +:R: + 6.5616403959E+00 6.2066108941E+00 6.3760912968E+00 + 8.4261240993E+00 7.6331121023E+00 7.9245357199E+00 + 5.3725274743E+00 4.2145983007E+00 7.9547989061E+00 + 4.5686247854E+00 7.9433794998E+00 5.4388265830E+00 + 7.8710722450E+00 5.0023022031E+00 4.2057514943E+00 +:ISFD: 0 +:ISRESET: 0 +:STEP: 6 +:DX: + -5.8805110026E-02 + 7.2747335085E-02 + 6.2743210171E-02 + -6.8091106716E-03 + -2.2538150931E-02 + 1.2975069137E-02 + 2.0191557409E-02 + 6.2067970894E-03 + -9.1287876868E-03 + 2.0782022232E-02 + -2.6993217574E-02 + -1.7424586421E-02 + 2.4640641057E-02 + -2.9422763669E-02 + -4.9164905201E-02 + 2.1239361724E-02 + -2.3461634144E-02 + -2.4148725848E-02 + 2.6923491533E-03 + 4.6605293055E-03 + 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b/tests/Relax/vol_relax/Si/Si.cellopt @@ -0,0 +1,77 @@ +:RELAXSTEP: 1 +:CELL: 9.6550296563E+00 9.6550296563E+00 9.6550296563E+00 +:VOLUME: 9.0003798000E+02 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + -3.7232268414E+01 -6.7266302782E-06 -3.6319463322E-06 + -6.7268862695E-06 -3.7232268905E+01 -1.4500976358E-05 + -3.6347250328E-06 -1.4503617937E-05 -3.7232270321E+01 +:RELAXSTEP: 2 +:CELL: 1.0902876920E+01 1.0902876920E+01 1.0902876920E+01 +:VOLUME: 1.2960546912E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + 6.8133405984E+00 4.9679185921E-07 5.9250758260E-05 + 4.9674464237E-07 6.8133402435E+00 -1.4743024841E-05 + 5.9250332660E-05 -1.4742883170E-05 6.8133409771E+00 +:RELAXSTEP: 3 +:CELL: 1.0728317728E+01 1.0728317728E+01 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+:STRESS: + 9.0222950879E-06 -9.7179079280E-07 -8.4358641472E-08 + -9.7168209436E-07 1.0567022271E-05 1.5037715842E-07 + -8.4560128717E-08 1.5015349918E-07 8.5728421867E-06 diff --git a/tests/Relax/vol_relax/Si/Si.inpt b/tests/Relax/vol_relax/Si/Si.inpt new file mode 100644 index 00000000..ee4c93c9 --- /dev/null +++ b/tests/Relax/vol_relax/Si/Si.inpt @@ -0,0 +1,21 @@ +# Test: Si8 # +CELL: 10.26 10.26 10.26 ## test comment +FD_GRID: 26 26 26 # FD grid +#FD_GRID: 52 52 52 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +ELEC_TEMP: 315.775131 +ELEC_TEMP_TYPE: fd + +RELAX_FLAG: 2 +RELAX_NITER: 20 + +#MAXIT_SCF: 3 + +RELAX_MAXDILAT: 1.2 +TOL_RELAX_CELL: 1e-4 + diff --git a/tests/Relax/vol_relax/Si/Si.ion b/tests/Relax/vol_relax/Si/Si.ion new file mode 100644 index 00000000..a42e0e1c --- /dev/null +++ b/tests/Relax/vol_relax/Si/Si.ion @@ -0,0 +1,39 @@ +#========================= +# 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: Si # atom type followed with valence charge +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Si.psp8 +ATOMIC_MASS: 28.0855 +COORD_FRAC: # coordinates follows + 0 0 0 + 0.250000000000000 0.250000000000000 0.250000000000000 + 0 0.500000000000000 0.500000000000000 + 0.250000000000000 0.750000000000000 0.750000000000000 + 0.500000000000000 0 0.500000000000000 + 0.750000000000000 0.250000000000000 0.750000000000000 + 0.500000000000000 0.500000000000000 0 + 0.750000000000000 0.750000000000000 0.250000000000000 + +#COORD: # coordinates follows +# 0 0 0 +# 2.565000000000000 2.565000000000000 2.565000000000000 +# 0 5.130000000000000 5.130000000000000 +# 2.565000000000000 7.695000000000000 7.695000000000000 +# 5.130000000000000 0 5.130000000000000 +# 7.695000000000000 2.565000000000000 7.695000000000000 +# 5.130000000000000 5.130000000000000 0 +# 7.695000000000000 7.695000000000000 2.565000000000000 diff --git a/tests/Relax/vol_relax/Si/Si.psp8 b/tests/Relax/vol_relax/Si/Si.psp8 new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/tests/Relax/vol_relax/Si/Si.psp8 @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.0237207847988E+00 3.7427701812917E-01 + 1 0.0000000000000E+00 2.9456992400867E-13 -4.4412806765592E-12 + 2 1.0000000000000E-02 2.9609322907980E-02 -1.9314684904104E-02 + 3 2.0000000000000E-02 5.9205263038517E-02 -3.8607377407385E-02 + 4 3.0000000000000E-02 8.8774428110458E-02 -5.7856062570533E-02 + 5 4.0000000000000E-02 1.1830340688711E-01 -7.7038680625911E-02 + 6 5.0000000000000E-02 1.4777875982806E-01 -9.6133105183895E-02 + 7 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5.8500000000000E+00 1.6673092971853E-03 1.6673486718625E-03 9.8367721888033E-13 + 587 5.8600000000000E+00 1.6439585500948E-03 1.6439973571217E-03 9.2995100426307E-13 + 588 5.8700000000000E+00 1.6209415030056E-03 1.6209797509019E-03 8.7916338618960E-13 + 589 5.8800000000000E+00 1.5982532759707E-03 1.5982909731232E-03 8.3115338362420E-13 + 590 5.8900000000000E+00 1.5758890622118E-03 1.5759262168764E-03 7.8576848105498E-13 + 591 5.9000000000000E+00 1.5538441270418E-03 1.5538807473456E-03 7.4286508278856E-13 + 592 5.9100000000000E+00 1.5321138067272E-03 1.5321499006708E-03 7.0230749450098E-13 + 593 5.9200000000000E+00 1.5106935073865E-03 1.5107290828459E-03 6.6396729328403E-13 + 594 5.9300000000000E+00 1.4895787039257E-03 1.4896137686543E-03 6.2772308715753E-13 + 595 5.9400000000000E+00 1.4687649389805E-03 1.4687995006112E-03 5.9346012793235E-13 + 596 5.9500000000000E+00 1.4482478218766E-03 1.4482818879235E-03 5.6106994665419E-13 + 597 5.9600000000000E+00 1.4280230275894E-03 1.4280566054500E-03 5.3044977719248E-13 + 598 5.9700000000000E+00 1.4080862957769E-03 1.4081193927338E-03 5.0150281963490E-13 + 599 5.9800000000000E+00 1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/tests/Relax/vol_relax/Si/Si.refcellopt b/tests/Relax/vol_relax/Si/Si.refcellopt new file mode 100644 index 00000000..792b4a0a --- /dev/null +++ b/tests/Relax/vol_relax/Si/Si.refcellopt @@ -0,0 +1,88 @@ +:RELAXSTEP: 1 +:CELL: 9.6550296563E+00 9.6550296563E+00 9.6550296563E+00 +:VOLUME: 9.0003798000E+02 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + -3.7232309440E+01 -5.0508230562E-06 1.6106560702E-06 + -5.0510905320E-06 -3.7232309697E+01 2.9300524964E-06 + 1.6092003668E-06 2.9286794255E-06 -3.7232310970E+01 +:RELAXSTEP: 2 +:CELL: 1.0902876920E+01 1.0902876920E+01 1.0902876920E+01 +:VOLUME: 1.2960546912E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + 6.8135443873E+00 -4.6172651148E-07 -4.6032438367E-07 + -4.6174473842E-07 6.8135443881E+00 -4.6114777718E-07 + -4.6033815141E-07 -4.6114815575E-07 6.8135443891E+00 +:RELAXSTEP: 3 +:CELL: 1.0728314811E+01 1.0728314811E+01 1.0728314811E+01 +:VOLUME: 1.2347940465E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + 3.8488390550E+00 -5.6274883482E-08 -4.0819947318E-08 + -5.6269470666E-08 3.8488390577E+00 -4.6691839364E-08 + -4.0858667462E-08 -4.6736379790E-08 3.8488390245E+00 +:RELAXSTEP: 4 +:CELL: 1.0515367695E+01 1.0515367695E+01 1.0515367695E+01 +:VOLUME: 1.1627153080E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + -7.9898107110E-01 -3.5907540350E-08 -1.6167378902E-08 + -3.5898247140E-08 -7.9898106858E-01 -2.2836064096E-08 + -1.6202866950E-08 -2.2882993529E-08 -7.9898110019E-01 +:RELAXSTEP: 5 +:CELL: 1.0552588677E+01 1.0552588677E+01 1.0552588677E+01 +:VOLUME: 1.1751059658E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + 1.0486154814E-01 4.7081723354E-06 4.7131604774E-06 + 4.7081726286E-06 1.0486154861E-01 4.7115901352E-06 + 4.7131589971E-06 4.7115880923E-06 1.0486154183E-01 +:RELAXSTEP: 6 +:CELL: 1.0548283850E+01 1.0548283850E+01 1.0548283850E+01 +:VOLUME: 1.1736684328E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + 2.4091438937E-03 -7.6698714621E-07 -7.6722683691E-07 + -7.6698619254E-07 2.4091440201E-03 -7.6720924231E-07 + -7.6722864494E-07 -7.6721115983E-07 2.4091424356E-03 +:RELAXSTEP: 7 +:CELL: 1.0548182885E+01 1.0548182885E+01 1.0548182885E+01 +:VOLUME: 1.1736347312E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + 1.0269206518E-04 6.7109101240E-08 6.7323543603E-08 + 6.7108263062E-08 1.0269203899E-04 6.7261578200E-08 + 6.7323409122E-08 6.7260520465E-08 1.0269165868E-04 +:RELAXSTEP: 8 +:CELL: 1.0548178391E+01 1.0548178391E+01 1.0548178391E+01 +:VOLUME: 1.1736332310E+03 +:LATVEC: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + -5.0977213916E-05 1.4292894136E-06 1.4291634779E-06 + 1.4292946404E-06 -5.0977153747E-05 1.4292010477E-06 + 1.4291641250E-06 1.4291957068E-06 -5.0976915532E-05 diff --git a/tests/Relax/vol_relax/Si/Si.refout b/tests/Relax/vol_relax/Si/Si.refout new file mode 100644 index 00000000..6a439108 --- /dev/null +++ b/tests/Relax/vol_relax/Si/Si.refout @@ -0,0 +1,306 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 18:01:46 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.260000 10.260000 10.260000 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 20 +NSTATES: 24 +EXCHANGE_CORRELATION: GGA_PBE +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +RELAX_FLAG: 2 +RELAX_NITER: 20 +TOL_RELAX_CELL: 1.00E-04 +RELAX_MAXDILAT: 1.200000 +TOL_SCF: 1.00E-06 +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Relax/vol_relax/Si/Si.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.394615 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Relax/vol_relax/Si/Si.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.10 7.10 7.10 +Number of atoms of type 1 : 8 +Estimated total memory usage : 62.49 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9037577229E+00 5.007E-02 2.044 +2 -3.9097103580E+00 3.051E-02 0.638 +3 -3.9109186476E+00 1.918E-02 0.646 +4 -3.9114579712E+00 8.618E-03 0.548 +5 -3.9115337693E+00 3.573E-03 0.500 +6 -3.9115425509E+00 2.340E-03 0.519 +7 -3.9115401431E+00 2.313E-03 0.547 +8 -3.9115476364E+00 4.879E-04 0.546 +9 -3.9115480012E+00 2.043E-04 0.532 +10 -3.9115480612E+00 9.284E-05 0.530 +11 -3.9115480725E+00 4.384E-05 0.510 +12 -3.9115480702E+00 1.565E-05 0.517 +13 -3.9115480763E+00 7.608E-06 0.517 +14 -3.9115480786E+00 4.354E-06 0.514 +15 -3.9115480690E+00 1.855E-06 0.492 +16 -3.9115480627E+00 7.781E-07 0.512 +Total number of SCF: 16 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9115480627E+00 (Ha/atom) +Total free energy : -3.1292384502E+01 (Ha) +Band structure energy : 3.2833083524E+00 (Ha) +Exchange correlation energy : -1.0226080341E+01 (Ha) +Self and correction energy : -1.0219409539E+02 (Ha) +Entropy*kb*T : -3.1242254960E-04 (Ha) +Fermi level : 3.0507397892E-01 (Ha) +Average force : 7.7324881401E-07 (Ha/Bohr) +Maximum force : 1.0047571233E-06 (Ha/Bohr) +Time for force calculation : 0.430 (sec) +Pressure : 3.7232310036E+01 (GPa) +Maximum stress : 3.7232310970E+01 (GPa) +Time for stress calculation : 1.507 (sec) +Relax time : 12.899 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9251244531E+00 4.204E-02 0.548 +2 -3.9264046924E+00 2.289E-02 0.548 +3 -3.9271909241E+00 3.418E-03 0.549 +4 -3.9271945200E+00 8.100E-04 0.550 +5 -3.9271949023E+00 2.816E-04 0.529 +6 -3.9271949856E+00 7.562E-05 0.523 +7 -3.9271950050E+00 1.059E-05 0.522 +8 -3.9271949872E+00 2.253E-06 0.515 +9 -3.9271949845E+00 7.602E-07 0.517 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9271949845E+00 (Ha/atom) +Total free energy : -3.1417559876E+01 (Ha) +Band structure energy : 3.9874765945E-02 (Ha) +Exchange correlation energy : -9.4455411415E+00 (Ha) +Self and correction energy : -1.0219366835E+02 (Ha) +Entropy*kb*T : -1.9446860172E-09 (Ha) +Fermi level : 1.7969656753E-01 (Ha) +Average force : 1.3158044815E-08 (Ha/Bohr) +Maximum force : 1.7495538645E-08 (Ha/Bohr) +Time for force calculation : 0.338 (sec) +Pressure : -6.8135443882E+00 (GPa) +Maximum stress : 6.8135443891E+00 (GPa) +Time for stress calculation : 1.416 (sec) +Relax time : 6.788 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9285238073E+00 6.002E-03 0.650 +2 -3.9285615632E+00 3.217E-03 0.650 +3 -3.9285747029E+00 4.867E-04 0.554 +4 -3.9285748258E+00 8.079E-05 0.551 +5 -3.9285748255E+00 1.319E-05 0.540 +6 -3.9285748312E+00 3.868E-06 0.524 +7 -3.9285748217E+00 1.327E-06 0.525 +8 -3.9285748172E+00 1.239E-07 0.534 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9285748172E+00 (Ha/atom) +Total free energy : -3.1428598538E+01 (Ha) +Band structure energy : 4.1771998036E-01 (Ha) +Exchange correlation energy : -9.5419289885E+00 (Ha) +Self and correction energy : -1.0219392278E+02 (Ha) +Entropy*kb*T : -5.9635339063E-09 (Ha) +Fermi level : 1.9478878896E-01 (Ha) +Average force : 1.1519304306E-08 (Ha/Bohr) +Maximum force : 1.8177033116E-08 (Ha/Bohr) +Time for force calculation : 0.336 (sec) +Pressure : -3.8488390457E+00 (GPa) +Maximum stress : 3.8488390577E+00 (GPa) +Time for stress calculation : 1.213 (sec) +Relax time : 6.248 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9289684697E+00 7.288E-03 0.572 +2 -3.9290295302E+00 3.885E-03 0.572 +3 -3.9290494106E+00 6.010E-04 0.489 +4 -3.9290496036E+00 9.930E-05 0.491 +5 -3.9290495982E+00 1.645E-05 0.547 +6 -3.9290496128E+00 4.740E-06 0.534 +7 -3.9290496055E+00 1.180E-06 0.533 +8 -3.9290495982E+00 1.486E-07 0.527 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290495982E+00 (Ha/atom) +Total free energy : -3.1432396786E+01 (Ha) +Band structure energy : 9.0808488710E-01 (Ha) +Exchange correlation energy : -9.6650199495E+00 (Ha) +Self and correction energy : -1.0219396623E+02 (Ha) +Entropy*kb*T : -2.9402825425E-08 (Ha) +Fermi level : 2.1376111696E-01 (Ha) +Average force : 1.1301593161E-08 (Ha/Bohr) +Maximum force : 1.9204220449E-08 (Ha/Bohr) +Time for force calculation : 0.364 (sec) +Pressure : 7.9898107996E-01 (GPa) +Maximum stress : 7.9898110019E-01 (GPa) +Time for stress calculation : 1.308 (sec) +Relax time : 6.238 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290701908E+00 1.269E-03 0.644 +2 -3.9290718546E+00 6.779E-04 0.644 +3 -3.9290724795E+00 9.980E-05 0.556 +4 -3.9290724743E+00 1.700E-05 0.542 +5 -3.9290724789E+00 3.366E-06 0.476 +6 -3.9290725133E+00 9.074E-07 0.432 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290725133E+00 (Ha/atom) +Total free energy : -3.1432580107E+01 (Ha) +Band structure energy : 8.1991129960E-01 (Ha) +Exchange correlation energy : -9.6430624664E+00 (Ha) +Self and correction energy : -1.0219397477E+02 (Ha) +Entropy*kb*T : -2.1749883672E-08 (Ha) +Fermi level : 2.1031483795E-01 (Ha) +Average force : 2.7759259383E-08 (Ha/Bohr) +Maximum force : 2.9248963743E-08 (Ha/Bohr) +Time for force calculation : 0.336 (sec) +Pressure : -1.0486154619E-01 (GPa) +Maximum stress : 1.0486154861E-01 (GPa) +Time for stress calculation : 1.229 (sec) +Relax time : 4.982 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290721854E+00 1.471E-04 0.513 +2 -3.9290722029E+00 7.850E-05 0.513 +3 -3.9290722122E+00 1.163E-05 0.473 +4 -3.9290722270E+00 1.961E-06 0.509 +5 -3.9290722261E+00 3.751E-07 0.536 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290722261E+00 (Ha/atom) +Total free energy : -3.1432577809E+01 (Ha) +Band structure energy : 8.3006173540E-01 (Ha) +Exchange correlation energy : -9.6455917207E+00 (Ha) +Self and correction energy : -1.0219397409E+02 (Ha) +Entropy*kb*T : -2.2511063212E-08 (Ha) +Fermi level : 2.1070982391E-01 (Ha) +Average force : 1.9146997456E-08 (Ha/Bohr) +Maximum force : 2.3108522036E-08 (Ha/Bohr) +Time for force calculation : 0.387 (sec) +Pressure : -2.4091434498E-03 (GPa) +Maximum stress : 2.4091440201E-03 (GPa) +Time for stress calculation : 1.465 (sec) +Relax time : 4.644 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290722081E+00 3.533E-06 0.544 +2 -3.9290722343E+00 1.882E-06 0.545 +3 -3.9290722343E+00 2.800E-07 0.458 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290722343E+00 (Ha/atom) +Total free energy : -3.1432577874E+01 (Ha) +Band structure energy : 8.3029967172E-01 (Ha) +Exchange correlation energy : -9.6456500780E+00 (Ha) +Self and correction energy : -1.0219397407E+02 (Ha) +Entropy*kb*T : -2.2531615966E-08 (Ha) +Fermi level : 2.1071900798E-01 (Ha) +Average force : 7.8297119950E-09 (Ha/Bohr) +Maximum force : 1.1373477846E-08 (Ha/Bohr) +Time for force calculation : 0.387 (sec) +Pressure : -1.0269192095E-04 (GPa) +Maximum stress : 1.0269206518E-04 (GPa) +Time for stress calculation : 1.466 (sec) +Relax time : 3.663 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.9290722122E+00 1.332E-07 0.505 +2 -3.9290721678E+00 9.094E-08 0.505 +3 -3.9290722128E+00 6.491E-08 0.433 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -3.9290722128E+00 (Ha/atom) +Total free energy : -3.1432577703E+01 (Ha) +Band structure energy : 8.3031320314E-01 (Ha) +Exchange correlation energy : -9.6456531112E+00 (Ha) +Self and correction energy : -1.0219397407E+02 (Ha) +Entropy*kb*T : -2.2531422142E-08 (Ha) +Fermi level : 2.1071954233E-01 (Ha) +Average force : 3.6746700302E-08 (Ha/Bohr) +Maximum force : 4.9017904887E-08 (Ha/Bohr) +Time for force calculation : 0.331 (sec) +Pressure : 5.0977094398E-05 (GPa) +Maximum stress : 5.0977213916E-05 (GPa) +Time for stress calculation : 1.456 (sec) +Relax time : 3.480 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 49.888 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Spin/Fe/Fe.inpt b/tests/Spin/Fe/Fe.inpt new file mode 100644 index 00000000..1dba0aca --- /dev/null +++ b/tests/Spin/Fe/Fe.inpt @@ -0,0 +1,21 @@ +SPIN_TYP: 1 +#LATVEC: +#0.5 0.5 0.0 +#0.0 0.5 0.5 +#0.5 0.0 0.5 +CELL: 5.42 5.42 5.42 +FD_GRID: 30 30 30 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA +ELEC_TEMP_TYPE: fermi-dirac +ELEC_TEMP: 3157.73 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 35 +RHO_TRIGGER: 6 +CALC_STRESS: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 0 diff --git a/tests/Spin/Fe/Fe.ion b/tests/Spin/Fe/Fe.ion new file mode 100644 index 00000000..5b9712dc --- /dev/null +++ b/tests/Spin/Fe/Fe.ion @@ -0,0 +1,26 @@ +#========================= +# 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: Fe # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: Fe.psp8 +#ATOMIC_MASS: +COORD: # coordinates follows +0.0 0.0 0.0 +2.71 2.71 2.71 +SPIN: +3 +3 \ No newline at end of file diff --git a/tests/Spin/Fe/Fe.psp8 b/tests/Spin/Fe/Fe.psp8 new file mode 100644 index 00000000..47994ac3 --- /dev/null +++ b/tests/Spin/Fe/Fe.psp8 @@ -0,0 +1,3071 @@ +Fe ONCVPSP-4.0.1 r_core= 2.09643 2.12167 2.07150 + 26.0000 16.0000 190723 zatom,zion,pspd + 8 2 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 -2.7195953571607E+00 -2.1381115667878E+00 + 1 0.0000000000000E+00 -1.9238866055815E-10 1.8304865956331E-10 + 2 1.0000000000000E-02 7.4708525910486E-02 -1.8518962348355E-02 + 3 2.0000000000000E-02 1.4922163531374E-01 -3.6901899100273E-02 + 4 3.0000000000000E-02 2.2334477480945E-01 -5.5013539563853E-02 + 5 4.0000000000000E-02 2.9688511139474E-01 -7.2720117411812E-02 + 6 5.0000000000000E-02 3.6965237817118E-01 -8.9890109299479E-02 + 7 6.0000000000000E-02 4.4145970279904E-01 -1.0639495733631E-01 + 8 7.0000000000000E-02 5.1212441317536E-01 -1.2210977024525E-01 + 9 8.0000000000000E-02 5.8146881500495E-01 -1.3691399822730E-01 + 10 9.0000000000000E-02 6.4932093617010E-01 -1.5069207677417E-01 + 11 1.0000000000000E-01 7.1551523308491E-01 -1.6333403493817E-01 + 12 1.1000000000000E-01 7.7989325453953E-01 -1.7473606387226E-01 + 13 1.2000000000000E-01 8.4230425889628E-01 -1.8480104179275E-01 + 14 1.3000000000000E-01 9.0260578089053E-01 -1.9343901188873E-01 + 15 1.4000000000000E-01 9.6066414470940E-01 -2.0056761010210E-01 + 16 1.5000000000000E-01 1.0163549204692E+00 -2.0611244012764E-01 + 17 1.6000000000000E-01 1.0695633216813E+00 -2.1000739342861E-01 + 18 1.7000000000000E-01 1.1201845417835E+00 -2.1219491252693E-01 + 19 1.8000000000000E-01 1.1681240283167E+00 -2.1262619630274E-01 + 20 1.9000000000000E-01 1.2132976938321E+00 -2.1126134652326E-01 + 21 2.0000000000000E-01 1.2556320631354E+00 -2.0806945530860E-01 + 22 2.1000000000000E-01 1.2950643569810E+00 -2.0302863373099E-01 + 23 2.2000000000000E-01 1.3315425128430E+00 -1.9612598222638E-01 + 24 2.3000000000000E-01 1.3650251438885E+00 -1.8735750397155E-01 + 25 2.4000000000000E-01 1.3954814377606E+00 -1.7672796283986E-01 + 26 2.5000000000000E-01 1.4228909972508E+00 -1.6425068799133E-01 + 27 2.6000000000000E-01 1.4472436253788E+00 -1.4994732757302E-01 + 28 2.7000000000000E-01 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1.6217318982012E-03 1.6216054809593E-03 0.0000000000000E+00 + 588 5.8700000000000E+00 1.5982223522716E-03 1.5980978008754E-03 0.0000000000000E+00 + 589 5.8800000000000E+00 1.5750520739845E-03 1.5749293616103E-03 0.0000000000000E+00 + 590 5.8900000000000E+00 1.5522162058008E-03 1.5520953059948E-03 0.0000000000000E+00 + 591 5.9000000000000E+00 1.5297099588839E-03 1.5295908455574E-03 0.0000000000000E+00 + 592 5.9100000000000E+00 1.5075286121452E-03 1.5074112595701E-03 0.0000000000000E+00 + 593 5.9200000000000E+00 1.4856675113029E-03 1.4855518941068E-03 0.0000000000000E+00 + 594 5.9300000000000E+00 1.4641220679529E-03 1.4640081611146E-03 0.0000000000000E+00 + 595 5.9400000000000E+00 1.4428877586527E-03 1.4427755374977E-03 0.0000000000000E+00 + 596 5.9500000000000E+00 1.4219601240176E-03 1.4218495642136E-03 0.0000000000000E+00 + 597 5.9600000000000E+00 1.4013347678293E-03 1.4012258453818E-03 0.0000000000000E+00 + 598 5.9700000000000E+00 1.3810073561564E-03 1.3809000474043E-03 0.0000000000000E+00 + 599 5.9800000000000E+00 1.3609736164871E-03 1.3608678980983E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 1.3412293368736E-03 1.3411251858408E-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 + Fe 26.00 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 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# 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/Spin/Fe/Fe.refout b/tests/Spin/Fe/Fe.refout new file mode 100644 index 00000000..a0777d20 --- /dev/null +++ b/tests/Spin/Fe/Fe.refout @@ -0,0 +1,109 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 16:53:29 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 5.420000 5.420000 5.420000 +FD_GRID: 30 30 30 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 1 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.009999933 +CHEB_DEGREE: 37 +NSTATES: 35 +EXCHANGE_CORRELATION: GGA +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 0 +REFERENCE_CUTOFF: 0.50 +RHO_TRIGGER: 6 +FIX_RAND: 0 +PRINT_FORCES: 1 +PRINT_ATOMS: 0 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +OUTPUT_FILE: ../tests/Spin/Fe/Fe.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.180667 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : ../tests/Spin/Fe/Fe.out +Total number of atom types : 1 +Total number of atoms : 2 +Total number of electrons : 32 +Atom type 1 (valence electrons) : Fe 16 +Pseudopotential : Fe.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.87 6.87 6.87 +Number of atoms of type 1 : 2 +Estimated total memory usage : 133.07 MB +======================================================================================== + Self Consistent Field (SCF#1) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.1846228759E+02 5.3764E+00 5.345E-02 14.294 +2 -1.1846914141E+02 5.2882E+00 2.387E-02 2.885 +3 -1.1847019779E+02 5.2568E+00 1.118E-02 2.962 +4 -1.1847046663E+02 5.3082E+00 1.277E-03 2.954 +5 -1.1847049081E+02 5.3561E+00 7.224E-04 2.957 +6 -1.1847049926E+02 5.3873E+00 1.351E-03 2.904 +7 -1.1847051587E+02 5.4277E+00 9.180E-04 2.922 +8 -1.1847053818E+02 5.5015E+00 4.822E-04 2.907 +9 -1.1847055014E+02 5.5853E+00 1.244E-04 2.907 +10 -1.1847055035E+02 5.6019E+00 3.029E-05 2.939 +11 -1.1847055028E+02 5.5898E+00 4.358E-05 2.925 +12 -1.1847055037E+02 5.6008E+00 2.000E-05 2.925 +13 -1.1847055038E+02 5.5970E+00 5.611E-06 2.940 +14 -1.1847055038E+02 5.5980E+00 1.668E-06 2.955 +15 -1.1847055038E+02 5.5977E+00 2.637E-07 3.025 +Total number of SCF: 15 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.1847055038E+02 (Ha/atom) +Total free energy : -2.3694110075E+02 (Ha) +Band structure energy : -2.8179671501E+01 (Ha) +Exchange correlation energy : -2.5406584166E+01 (Ha) +Self and correction energy : -2.4215506791E+02 (Ha) +Entropy*kb*T : -2.6210966381E-02 (Ha) +Fermi level : 2.9733319409E-01 (Ha) +Net Magnetization : 5.5977370058E+00 +Average force : 9.0211773366E-08 (Ha/Bohr) +Maximum force : 9.0211773366E-08 (Ha/Bohr) +Time for force calculation : 0.741 (sec) +Stress (GPa): + 12.3538608212 -0.0000153352 0.0000039110 + -0.0000153352 12.3539331306 0.0000142743 + 0.0000039110 0.0000142743 12.3539118574 +Pressure : -1.2353901936E+01 (GPa) +Maximum stress : 1.2353933131E+01 (GPa) +Time for stress calculation : 2.838 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 62.940 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Spin/Fe/Fe.refstatic b/tests/Spin/Fe/Fe.refstatic new file mode 100644 index 00000000..bd84e4b5 --- /dev/null +++ b/tests/Spin/Fe/Fe.refstatic @@ -0,0 +1,3 @@ +Atomic forces (Ha/Bohr): + 0.0000000826 0.0000000130 0.0000000338 + -0.0000000826 -0.0000000130 -0.0000000338 diff --git a/tests/Spin/O2/O.psp8 b/tests/Spin/O2/O.psp8 new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/tests/Spin/O2/O.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 1.29195 1.47310 + 8.0000 6.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 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0.0000000000000E+00 + 584 5.8300000000000E+00 5.6237430827731E-05 5.6243289519954E-05 0.0000000000000E+00 + 585 5.8400000000000E+00 5.5116218484419E-05 5.5121966667781E-05 0.0000000000000E+00 + 586 5.8500000000000E+00 5.4017688962681E-05 5.4023328755962E-05 0.0000000000000E+00 + 587 5.8600000000000E+00 5.2941375775620E-05 5.2946909256178E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 5.1886822209025E-05 5.1892251413625E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 5.0853581108450E-05 5.0858908034079E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 4.9841214677044E-05 4.9846441281700E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 4.8849294294996E-05 4.8854422498474E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 4.7877400296114E-05 4.7882431980761E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 4.6925121786300E-05 4.6930058797768E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/Spin/O2/O2.inpt b/tests/Spin/O2/O2.inpt new file mode 100644 index 00000000..bab3f1ca --- /dev/null +++ b/tests/Spin/O2/O2.inpt @@ -0,0 +1,16 @@ +# Test: Si8 +SPIN_TYP: 1 +CELL: 21 18 18 +FD_GRID: 70 60 60 +CHEB_DEGREE: 30 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA +ELEC_TEMP_TYPE: fermi-dirac +ELEC_TEMP: 315.775131 +TOL_SCF: 1e-6 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +NSTATES: 10 +RHO_TRIGGER: 6 diff --git a/tests/Spin/O2/O2.ion b/tests/Spin/O2/O2.ion new file mode 100644 index 00000000..aed84942 --- /dev/null +++ b/tests/Spin/O2/O2.ion @@ -0,0 +1,26 @@ +#========================= +# 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: O # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: O.psp8 +#ATOMIC_MASS: +COORD: # coordinates follows +9 9 9 +12 9 9 +SPIN: +1 +1 diff --git a/tests/Spin/O2/O2.refout b/tests/Spin/O2/O2.refout new file mode 100644 index 00000000..e9107db6 --- /dev/null +++ b/tests/Spin/O2/O2.refout @@ -0,0 +1,99 @@ +*************************************************************************** +* M-SPARC (Dec 17, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 18:39:09 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 21.000000 18.000000 18.000000 +FD_GRID: 70 60 60 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +SPIN_TYP: 1 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.001000000 +CHEB_DEGREE: 30 +NSTATES: 10 +EXCHANGE_CORRELATION: GGA +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 0 +REFERENCE_CUTOFF: 0.50 +RHO_TRIGGER: 6 +FIX_RAND: 0 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +OUTPUT_FILE: ../tests/Spin/O2/O2.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.300000 (Bohr) +Output printed to : ../tests/Spin/O2/O2.out +Total number of atom types : 1 +Total number of atoms : 2 +Total number of electrons : 12 +Atom type 1 (valence electrons) : O 6 +Pseudopotential : O.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 +Number of atoms of type 1 : 2 +Estimated total memory usage : 1.13 GB +======================================================================================== + Self Consistent Field (SCF#1) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5908111998E+01 2.0000E+00 4.753E-02 26.042 +2 -1.5909487790E+01 2.0000E+00 3.267E-02 7.127 +3 -1.5910163920E+01 2.0000E+00 7.397E-03 6.852 +4 -1.5910239282E+01 2.0000E+00 4.534E-03 7.093 +5 -1.5910276646E+01 2.0000E+00 1.657E-03 7.134 +6 -1.5910279126E+01 2.0000E+00 8.813E-04 6.624 +7 -1.5910280036E+01 2.0000E+00 1.279E-04 6.359 +8 -1.5910280043E+01 2.0000E+00 9.249E-05 6.289 +9 -1.5910280059E+01 2.0000E+00 2.910E-05 6.258 +10 -1.5910280063E+01 2.0000E+00 1.196E-05 5.939 +11 -1.5910280065E+01 2.0000E+00 6.050E-06 5.853 +12 -1.5910280070E+01 2.0000E+00 2.878E-06 5.661 +13 -1.5910280068E+01 2.0000E+00 1.138E-06 5.210 +14 -1.5910280067E+01 2.0000E+00 5.142E-07 5.324 +Total number of SCF: 14 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5910280067E+01 (Ha/atom) +Total free energy : -3.1820560134E+01 (Ha) +Band structure energy : -6.6853769601E+00 (Ha) +Exchange correlation energy : -6.6405299015E+00 (Ha) +Self and correction energy : -6.4080753480E+01 (Ha) +Entropy*kb*T : -3.6557088855E-11 (Ha) +Fermi level : -3.1041846096E-01 (Ha) +Net Magnetization : 1.9999999983E+00 +Average force : 1.6412275328E-01 (Ha/Bohr) +Maximum force : 1.6412275328E-01 (Ha/Bohr) +Time for force calculation : 1.706 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 121.366 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/Spin/O2/O2.refstatic b/tests/Spin/O2/O2.refstatic new file mode 100644 index 00000000..08ba62b4 --- /dev/null +++ b/tests/Spin/O2/O2.refstatic @@ -0,0 +1,9 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 9.0000000000 9.0000000000 9.0000000000 + 12.0000000000 9.0000000000 9.0000000000 +Atomic forces (Ha/Bohr): + 0.1641227533 0.0000000141 0.0000000064 + -0.1641227533 -0.0000000141 -0.0000000064 diff --git a/tests/benchmarks/Al_Vacancy/Al.inpt b/tests/benchmarks/Al_Vacancy/Al.inpt new file mode 100644 index 00000000..8fec10f4 --- /dev/null +++ b/tests/benchmarks/Al_Vacancy/Al.inpt @@ -0,0 +1,15 @@ +# Test: Al # +CELL: 15.56 15.56 15.56 +FD_GRID: 40 40 40 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PW +TOL_SCF: 1e-6 +ELEC_TEMP_TYPE: fd +NSTATES: 85 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker + +RELAX_FLAG: 1 +RELAX_METHOD: LBFGS +RELAX_NITER: 100 diff --git a/tests/benchmarks/Al_Vacancy/Al.ion b/tests/benchmarks/Al_Vacancy/Al.ion new file mode 100644 index 00000000..32d339ac --- /dev/null +++ b/tests/benchmarks/Al_Vacancy/Al.ion @@ -0,0 +1,52 @@ +#========================= +# 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: Al # atom type followed with valence charge +N_TYPE_ATOM: 31 # number of atoms of this type +PSEUDO_POT: Al_TM.psp +COORD: # coordinates follows + 0 0 7.780000000000000 + 3.890000000000000 0 11.670000000000000 + 0 3.890000000000000 11.670000000000000 + 3.890000000000000 0 3.890000000000000 + 7.780000000000000 0 7.780000000000000 + 11.670000000000000 0 11.670000000000000 + 0 3.890000000000000 3.890000000000000 + 3.890000000000000 3.890000000000000 7.780000000000000 + 7.780000000000000 3.890000000000000 11.670000000000000 + 0 7.780000000000000 7.780000000000000 + 3.890000000000000 7.780000000000000 11.670000000000000 + 0 11.670000000000000 11.670000000000000 + 7.780000000000000 0 0 + 11.670000000000000 0 3.890000000000000 + 3.890000000000000 3.890000000000000 0 + 7.780000000000000 3.890000000000000 3.890000000000000 + 11.670000000000000 3.890000000000000 7.780000000000000 + 0 7.780000000000000 0 + 3.890000000000000 7.780000000000000 3.890000000000000 + 7.780000000000000 7.780000000000000 7.780000000000000 + 11.670000000000000 7.780000000000000 11.670000000000000 + 0 11.670000000000000 3.890000000000000 + 3.890000000000000 11.670000000000000 7.780000000000000 + 7.780000000000000 11.670000000000000 11.670000000000000 + 11.670000000000000 3.890000000000000 0 + 7.780000000000000 7.780000000000000 0 + 11.670000000000000 7.780000000000000 3.890000000000000 + 3.890000000000000 11.670000000000000 0 + 7.780000000000000 11.670000000000000 3.890000000000000 + 11.670000000000000 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2.8583401452E-07 + -2.3036495545E-07 1.1590930669E-04 1.1597594026E-04 + -1.1585397937E-04 1.1570216142E-04 2.2492780276E-07 + -4.4506305556E-07 -9.6081564551E-08 1.8533390938E-07 + 1.1638825791E-04 1.2728224909E-07 1.1627902868E-04 + -5.2589892768E-07 2.7882376734E-07 8.8278022783E-08 + -1.1587303858E-04 1.2252745043E-07 -1.1615465479E-04 + -4.0940194759E-07 -3.0143952920E-04 3.0104784602E-04 + 1.1640879982E-04 -1.1668284609E-04 2.3163014721E-07 + -2.8165984926E-07 -1.1647550309E-04 -1.1643016514E-04 + -3.0088969813E-04 3.0091858501E-04 2.9042562414E-07 + -7.7255000585E-08 6.1147000340E-07 4.3141512637E-07 + -1.1596683879E-04 3.1443167495E-07 1.1573848061E-04 + 3.0154174711E-04 -3.0159012313E-04 2.6976835403E-07 + -8.3329621996E-08 -1.1653907115E-04 1.1601692826E-04 + -1.1598902198E-04 -1.1636903053E-04 3.1736760274E-08 + -3.0094334727E-04 -3.0139433208E-04 2.6327068498E-07 diff --git a/tests/benchmarks/Al_Vacancy/Al.refout b/tests/benchmarks/Al_Vacancy/Al.refout new file mode 100644 index 00000000..aa643bbd --- /dev/null +++ b/tests/benchmarks/Al_Vacancy/Al.refout @@ -0,0 +1,490 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 00:01:24 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 15.560000 15.560000 15.560000 +FD_GRID: 40 40 40 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 20 +NSTATES: 85 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +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: potential +MIXING_PRECOND: kerker +TOL_PRECOND: 1.51E-04 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Al.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.389000 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al.out +Total number of atom types : 1 +Total number of atoms : 31 +Total number of electrons : 93 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : Al_TM.psp +lloc : 4 +Pseudocharge radii of atom type 1 : 5.06 5.06 5.06 +Number of atoms of type 1 : 31 +Estimated total memory usage : 346.68 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0748436745E+00 1.346E-01 26.601 +2 -2.0797931011E+00 8.451E-02 9.736 +3 -2.0811882443E+00 1.880E-02 9.578 +4 -2.0813096362E+00 1.009E-02 9.616 +5 -2.0813399970E+00 4.834E-03 9.571 +6 -2.0813431612E+00 1.923E-03 9.662 +7 -2.0813440002E+00 9.724E-04 9.288 +8 -2.0813441203E+00 5.394E-04 9.309 +9 -2.0813441648E+00 2.027E-04 9.142 +10 -2.0813441679E+00 1.755E-04 9.115 +11 -2.0813441740E+00 3.732E-05 9.103 +12 -2.0813441744E+00 1.200E-05 8.867 +13 -2.0813441748E+00 3.573E-06 8.991 +14 -2.0813441729E+00 1.815E-06 8.925 +15 -2.0813441735E+00 5.105E-07 8.984 +Total number of SCF: 15 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0813441735E+00 (Ha/atom) +Total free energy : -6.4521669378E+01 (Ha) +Band structure energy : -1.0332855072E+01 (Ha) +Exchange correlation energy : -2.4290539797E+01 (Ha) +Self and correction energy : -1.0053652296E+02 (Ha) +Entropy*kb*T : -2.5395834136E-02 (Ha) +Fermi level : 5.0038581424E-02 (Ha) +Average force : 2.6570319333E-03 (Ha/Bohr) +Maximum force : 4.1070406567E-03 (Ha/Bohr) +Time for force calculation : 1.968 (sec) +Relax time : 171.703 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0813263498E+00 1.330E-02 9.487 +2 -2.0813396242E+00 7.934E-03 9.488 +3 -2.0813468761E+00 5.416E-04 9.245 +4 -2.0813468535E+00 8.555E-04 9.296 +5 -2.0813469362E+00 1.210E-04 9.423 +6 -2.0813469390E+00 1.969E-05 9.271 +7 -2.0813469363E+00 3.923E-05 9.209 +8 -2.0813469387E+00 2.114E-05 9.167 +9 -2.0813469386E+00 3.784E-06 9.122 +10 -2.0813469385E+00 1.104E-06 8.846 +11 -2.0813469387E+00 5.072E-07 8.767 +Total number of SCF: 11 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0813469387E+00 (Ha/atom) +Total free energy : -6.4521755100E+01 (Ha) +Band structure energy : -1.0333327531E+01 (Ha) +Exchange correlation energy : -2.4290757583E+01 (Ha) +Self and correction energy : -1.0053652262E+02 (Ha) +Entropy*kb*T : -2.5381288000E-02 (Ha) +Fermi level : 5.0025552597E-02 (Ha) +Average force : 2.6518729453E-03 (Ha/Bohr) +Maximum force : 4.1036205761E-03 (Ha/Bohr) +Time for force calculation : 1.623 (sec) +Relax time : 104.849 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0536340864E+00 4.587E-01 10.774 +2 -2.0698446355E+00 3.090E-01 10.775 +3 -2.0811554653E+00 4.365E-02 9.518 +4 -2.0796785168E+00 1.234E-01 9.524 +5 -2.0814438574E+00 8.008E-03 9.610 +6 -2.0814514294E+00 3.565E-03 9.409 +7 -2.0814535864E+00 8.652E-04 9.326 +8 -2.0814534268E+00 1.686E-03 9.165 +9 -2.0814537777E+00 2.719E-04 9.233 +10 -2.0814537874E+00 1.018E-04 9.293 +11 -2.0814537883E+00 5.976E-05 9.093 +12 -2.0814537890E+00 6.638E-06 9.154 +13 -2.0814537882E+00 6.086E-07 9.020 +Total number of SCF: 13 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0814537882E+00 (Ha/atom) +Total free energy : -6.4525067436E+01 (Ha) +Band structure energy : -1.0353644385E+01 (Ha) +Exchange correlation energy : -2.4300444334E+01 (Ha) +Self and correction energy : -1.0053587876E+02 (Ha) +Entropy*kb*T : -2.4784753019E-02 (Ha) +Fermi level : 4.9462644031E-02 (Ha) +Average force : 2.4558339965E-03 (Ha/Bohr) +Maximum force : 3.9980017456E-03 (Ha/Bohr) +Time for force calculation : 1.545 (sec) +Relax time : 126.918 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.5663930371E-01 1.123E+00 9.902 +2 -9.3763076838E-01 1.078E+00 9.902 +3 -1.7269659653E+00 9.883E-01 9.557 +4 -2.0204564934E+00 5.870E-01 9.658 +5 -1.9913372545E+00 6.812E-01 9.767 +6 -2.0581292218E+00 4.163E-01 9.469 +7 -2.0701319354E+00 2.972E-01 10.744 +8 -2.0735493509E+00 2.507E-01 9.432 +9 -2.0812467582E+00 5.092E-02 9.539 +10 -2.0812515303E+00 5.068E-02 9.451 +11 -2.0812907602E+00 4.683E-02 9.486 +12 -2.0815404925E+00 9.845E-03 9.316 +13 -2.0815503619E+00 4.520E-03 9.406 +14 -2.0815542194E+00 9.674E-04 9.343 +15 -2.0815543746E+00 5.277E-04 9.367 +16 -2.0815544243E+00 8.463E-05 9.195 +17 -2.0815544233E+00 1.328E-04 8.999 +18 -2.0815544258E+00 1.234E-05 9.061 +19 -2.0815544252E+00 8.459E-06 8.871 +20 -2.0815544260E+00 5.198E-06 8.852 +21 -2.0815544260E+00 3.716E-06 8.772 +22 -2.0815544249E+00 3.727E-06 8.636 +23 -2.0815544258E+00 1.340E-06 8.704 +24 -2.0815544248E+00 1.077E-06 8.558 +25 -2.0815544261E+00 2.043E-07 8.547 +Total number of SCF: 25 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0815544261E+00 (Ha/atom) +Total free energy : -6.4528187209E+01 (Ha) +Band structure energy : -1.0377660360E+01 (Ha) +Exchange correlation energy : -2.4312296084E+01 (Ha) +Self and correction energy : -1.0053408139E+02 (Ha) +Entropy*kb*T : -2.3987541563E-02 (Ha) +Fermi level : 4.8781394053E-02 (Ha) +Average force : 2.2604272041E-03 (Ha/Bohr) +Maximum force : 3.9369324006E-03 (Ha/Bohr) +Time for force calculation : 1.564 (sec) +Relax time : 234.374 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0637054571E+00 3.689E-01 9.677 +2 -2.0759138032E+00 2.163E-01 9.678 +3 -2.0816278325E+00 1.166E-02 9.315 +4 -2.0816468792E+00 3.814E-03 9.378 +5 -2.0816490888E+00 2.215E-03 9.371 +6 -2.0816489186E+00 2.603E-03 9.299 +7 -2.0816497303E+00 5.075E-04 9.445 +8 -2.0816497611E+00 6.539E-05 9.033 +9 -2.0816497598E+00 1.241E-04 9.271 +10 -2.0816497615E+00 2.111E-05 9.216 +11 -2.0816497619E+00 9.865E-06 9.368 +12 -2.0816497616E+00 3.878E-06 8.987 +13 -2.0816497617E+00 2.880E-06 8.925 +14 -2.0816497617E+00 2.156E-07 8.922 +Total number of SCF: 14 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0816497617E+00 (Ha/atom) +Total free energy : -6.4531142612E+01 (Ha) +Band structure energy : -1.0405799120E+01 (Ha) +Exchange correlation energy : -2.4326375799E+01 (Ha) +Self and correction energy : -1.0053093731E+02 (Ha) +Entropy*kb*T : -2.2934036484E-02 (Ha) +Fermi level : 4.7971496629E-02 (Ha) +Average force : 2.0681746501E-03 (Ha/Bohr) +Maximum force : 3.8866166723E-03 (Ha/Bohr) +Time for force calculation : 1.497 (sec) +Relax time : 132.277 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0730446895E+00 2.641E-01 10.025 +2 -2.0790205909E+00 1.504E-01 10.026 +3 -2.0817321527E+00 6.681E-03 9.738 +4 -2.0817391375E+00 2.528E-03 9.905 +5 -2.0817402666E+00 1.399E-03 9.569 +6 -2.0817401239E+00 1.845E-03 9.623 +7 -2.0817405386E+00 2.445E-04 9.597 +8 -2.0817405454E+00 9.713E-05 9.515 +9 -2.0817405459E+00 3.232E-05 9.274 +10 -2.0817405457E+00 5.402E-06 9.199 +11 -2.0817405467E+00 7.168E-06 9.267 +12 -2.0817405462E+00 2.173E-06 9.014 +13 -2.0817405463E+00 5.428E-07 9.076 +Total number of SCF: 13 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0817405463E+00 (Ha/atom) +Total free energy : -6.4533956936E+01 (Ha) +Band structure energy : -1.0438351423E+01 (Ha) +Exchange correlation energy : -2.4342661325E+01 (Ha) +Self and correction energy : -1.0052690145E+02 (Ha) +Entropy*kb*T : -2.1624127302E-02 (Ha) +Fermi level : 4.7041675421E-02 (Ha) +Average force : 1.8847000301E-03 (Ha/Bohr) +Maximum force : 3.7989491631E-03 (Ha/Bohr) +Time for force calculation : 1.469 (sec) +Relax time : 125.942 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0786358431E+00 1.620E-01 10.131 +2 -2.0808251401E+00 9.098E-02 10.132 +3 -2.0818211611E+00 4.795E-03 9.613 +4 -2.0818253749E+00 2.362E-03 9.569 +5 -2.0818263643E+00 6.180E-04 9.406 +6 -2.0818263546E+00 8.417E-04 9.312 +7 -2.0818264339E+00 3.023E-04 9.255 +8 -2.0818264450E+00 4.640E-05 9.256 +9 -2.0818264452E+00 1.891E-05 9.112 +10 -2.0818264452E+00 3.738E-06 9.163 +11 -2.0818264454E+00 1.821E-06 9.092 +12 -2.0818264452E+00 1.928E-06 8.719 +13 -2.0818264455E+00 3.875E-07 8.611 +Total number of SCF: 13 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0818264455E+00 (Ha/atom) +Total free energy : -6.4536619810E+01 (Ha) +Band structure energy : -1.0475379097E+01 (Ha) +Exchange correlation energy : -2.4361050264E+01 (Ha) +Self and correction energy : -1.0052402830E+02 (Ha) +Entropy*kb*T : -2.0158214775E-02 (Ha) +Fermi level : 4.6033606563E-02 (Ha) +Average force : 1.7116262210E-03 (Ha/Bohr) +Maximum force : 3.6093639860E-03 (Ha/Bohr) +Time for force calculation : 1.364 (sec) +Relax time : 123.247 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0809650365E+00 8.623E-02 9.648 +2 -2.0815932592E+00 4.904E-02 9.649 +3 -2.0819012135E+00 4.412E-03 9.267 +4 -2.0819049046E+00 1.819E-03 9.364 +5 -2.0819054626E+00 3.369E-04 9.228 +6 -2.0819054851E+00 2.411E-04 9.280 +7 -2.0819054910E+00 1.222E-04 9.027 +8 -2.0819054929E+00 1.780E-05 9.263 +9 -2.0819054930E+00 1.605E-05 9.150 +10 -2.0819054930E+00 3.017E-06 9.227 +11 -2.0819054930E+00 1.281E-06 9.069 +12 -2.0819054930E+00 1.454E-06 9.098 +13 -2.0819054928E+00 3.380E-07 9.018 +Total number of SCF: 13 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0819054928E+00 (Ha/atom) +Total free energy : -6.4539070277E+01 (Ha) +Band structure energy : -1.0516660647E+01 (Ha) +Exchange correlation energy : -2.4381422033E+01 (Ha) +Self and correction energy : -1.0052401046E+02 (Ha) +Entropy*kb*T : -1.8741470378E-02 (Ha) +Fermi level : 4.5020110319E-02 (Ha) +Average force : 1.5376116731E-03 (Ha/Bohr) +Maximum force : 3.2484550430E-03 (Ha/Bohr) +Time for force calculation : 1.452 (sec) +Relax time : 122.671 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0792730764E+00 1.502E-01 10.056 +2 -2.0811251274E+00 8.460E-02 10.057 +3 -2.0819695482E+00 3.725E-03 9.707 +4 -2.0819724006E+00 2.020E-03 9.724 +5 -2.0819732921E+00 1.025E-03 9.432 +6 -2.0819732309E+00 1.355E-03 9.351 +7 -2.0819734426E+00 3.783E-04 9.418 +8 -2.0819734600E+00 3.260E-05 9.410 +9 -2.0819734596E+00 5.124E-05 9.185 +10 -2.0819734597E+00 6.537E-06 9.118 +11 -2.0819734604E+00 4.640E-06 9.020 +12 -2.0819734597E+00 2.105E-06 8.879 +13 -2.0819734601E+00 1.198E-06 8.822 +14 -2.0819734601E+00 3.263E-07 8.898 +Total number of SCF: 14 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0819734601E+00 (Ha/atom) +Total free energy : -6.4541177264E+01 (Ha) +Band structure energy : -1.0561882591E+01 (Ha) +Exchange correlation energy : -2.4403667080E+01 (Ha) +Self and correction energy : -1.0052630368E+02 (Ha) +Entropy*kb*T : -1.7608690454E-02 (Ha) +Fermi level : 4.4063314095E-02 (Ha) +Average force : 1.3303674406E-03 (Ha/Bohr) +Maximum force : 2.6727893685E-03 (Ha/Bohr) +Time for force calculation : 1.411 (sec) +Relax time : 132.903 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2148969765E+00 1.056E+00 9.828 +2 -1.5911568537E+00 9.874E-01 9.829 +3 -1.9716672835E+00 7.407E-01 9.462 +4 -2.0735153393E+00 2.560E-01 9.692 +5 -2.0750710891E+00 2.241E-01 9.434 +6 -2.0818036430E+00 3.874E-02 9.410 +7 -2.0819469982E+00 2.310E-02 9.410 +8 -2.0820032892E+00 1.291E-02 9.190 +9 -2.0819715216E+00 2.127E-02 9.351 +10 -2.0820254029E+00 2.752E-03 9.185 +11 -2.0820259333E+00 2.227E-03 9.261 +12 -2.0820264536E+00 8.023E-04 9.215 +13 -2.0820265432E+00 1.761E-04 9.167 +14 -2.0820265500E+00 3.870E-05 9.009 +15 -2.0820265497E+00 3.850E-05 8.933 +16 -2.0820265494E+00 1.877E-05 8.768 +17 -2.0820265494E+00 6.140E-06 8.853 +18 -2.0820265490E+00 3.047E-06 8.892 +19 -2.0820265491E+00 2.273E-06 8.738 +20 -2.0820265494E+00 1.419E-06 8.615 +21 -2.0820265496E+00 5.435E-07 9.126 +Total number of SCF: 21 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0820265496E+00 (Ha/atom) +Total free energy : -6.4542823038E+01 (Ha) +Band structure energy : -1.0610419612E+01 (Ha) +Exchange correlation energy : -2.4427598500E+01 (Ha) +Self and correction energy : -1.0052855584E+02 (Ha) +Entropy*kb*T : -1.6889142567E-02 (Ha) +Fermi level : 4.3155193430E-02 (Ha) +Average force : 1.0330949272E-03 (Ha/Bohr) +Maximum force : 1.9053524443E-03 (Ha/Bohr) +Time for force calculation : 1.567 (sec) +Relax time : 195.985 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0800299499E+00 1.260E-01 10.189 +2 -2.0813656850E+00 7.279E-02 10.189 +3 -2.0820476880E+00 7.514E-03 9.698 +4 -2.0820594192E+00 3.482E-03 9.933 +5 -2.0820615823E+00 1.010E-03 10.042 +6 -2.0820617735E+00 5.514E-04 9.820 +7 -2.0820618018E+00 3.379E-04 9.332 +8 -2.0820618169E+00 3.946E-05 9.263 +9 -2.0820618172E+00 2.210E-05 9.131 +10 -2.0820618174E+00 9.408E-06 9.191 +11 -2.0820618170E+00 4.915E-06 8.919 +12 -2.0820618169E+00 1.498E-06 8.930 +13 -2.0820618174E+00 1.546E-06 8.705 +14 -2.0820618171E+00 5.107E-07 8.731 +Total number of SCF: 14 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0820618171E+00 (Ha/atom) +Total free energy : -6.4543916331E+01 (Ha) +Band structure energy : -1.0661285757E+01 (Ha) +Exchange correlation energy : -2.4452845992E+01 (Ha) +Self and correction energy : -1.0052928063E+02 (Ha) +Entropy*kb*T : -1.6525570061E-02 (Ha) +Fermi level : 4.2218855662E-02 (Ha) +Average force : 5.8551572479E-04 (Ha/Bohr) +Maximum force : 1.0266276315E-03 (Ha/Bohr) +Time for force calculation : 2.750 (sec) +Relax time : 136.166 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.0797968792E+00 1.333E-01 9.748 +2 -2.0812983672E+00 7.696E-02 9.749 +3 -2.0820603575E+00 7.516E-03 9.316 +4 -2.0820708812E+00 3.487E-03 9.386 +5 -2.0820727781E+00 8.704E-04 9.273 +6 -2.0820729248E+00 4.849E-04 9.229 +7 -2.0820729481E+00 2.777E-04 9.150 +8 -2.0820729573E+00 9.848E-05 9.216 +9 -2.0820729585E+00 3.414E-05 9.170 +10 -2.0820729587E+00 7.597E-06 9.004 +11 -2.0820729586E+00 5.950E-06 8.975 +12 -2.0820729587E+00 6.533E-07 9.243 +Total number of SCF: 12 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.0820729587E+00 (Ha/atom) +Total free energy : -6.4544261721E+01 (Ha) +Band structure energy : -1.0693932057E+01 (Ha) +Exchange correlation energy : -2.4469053974E+01 (Ha) +Self and correction energy : -1.0052911503E+02 (Ha) +Entropy*kb*T : -1.6402158476E-02 (Ha) +Fermi level : 4.1605304416E-02 (Ha) +Average force : 2.2860300697E-04 (Ha/Bohr) +Maximum force : 4.2647872209E-04 (Ha/Bohr) +Time for force calculation : 1.381 (sec) +Relax time : 113.777 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1723.149 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/Al_Vacancy/Al.refrestart b/tests/benchmarks/Al_Vacancy/Al.refrestart new file mode 100644 index 00000000..ed1eb277 --- /dev/null +++ b/tests/benchmarks/Al_Vacancy/Al.refrestart @@ -0,0 +1,3967 @@ +:RELAXSTEP: 12 +:R: + 1.5559999880E+01 1.5559995013E+01 7.7800038317E+00 + 4.2538844406E+00 1.5559998014E+01 1.1306114464E+01 + 2.7506864146E-06 4.2538890480E+00 1.1306112636E+01 + 4.2538865804E+00 1.5559996133E+01 4.2538903710E+00 + 7.7800107447E+00 1.5559989960E+01 7.7799970446E+00 + 1.1306109465E+01 1.5559992249E+01 1.1306110951E+01 + 1.4299156810E-06 4.2538918312E+00 4.2538920372E+00 + 4.0321379049E+00 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9.7858348598836E-04 9.7863747485483E-04 7.6726305447394E-13 + 587 5.8600000000000E+00 9.6205199641059E-04 9.6210516842814E-04 7.2681010739150E-13 + 588 5.8700000000000E+00 9.4580174860142E-04 9.4585411601229E-04 6.8849499494416E-13 + 589 5.8800000000000E+00 9.2982792209292E-04 9.2987949695849E-04 6.5220443293629E-13 + 590 5.8900000000000E+00 9.1412577973507E-04 9.1417657393850E-04 6.1783115991745E-13 + 591 5.9000000000000E+00 8.9869066624060E-04 8.9874069148938E-04 5.8527361389232E-13 + 592 5.9100000000000E+00 8.8351800675561E-04 8.8356727458415E-04 5.5443562644416E-13 + 593 5.9200000000000E+00 8.6860330545584E-04 8.6865182722792E-04 5.2522613536075E-13 + 594 5.9300000000000E+00 8.5394214416881E-04 8.5398993108008E-04 4.9755891855906E-13 + 595 5.9400000000000E+00 8.3953018101809E-04 8.3957724409852E-04 4.7135232982655E-13 + 596 5.9500000000000E+00 8.2536314909282E-04 8.2540949920906E-04 4.4652905610785E-13 + 597 5.9600000000000E+00 8.1143685514121E-04 8.1148250299901E-04 4.2301588892516E-13 + 598 5.9700000000000E+00 7.9774717828643E-04 7.9779213443293E-04 4.0074350543648E-13 + 599 5.9800000000000E+00 7.8429006876476E-04 7.8433434359081E-04 3.7964740836659E-13 + 600 5.9900000000000E+00 7.7106154668640E-04 7.7110515042884E-04 3.5994991208442E-13 + +# +#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 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 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46102 -4.08990 5 8 6.08494 + 1 2.46102 -2.29801 5 8 6.28249 + 2 2.18429 -0.32889 5 8 6.84203 + 3 3.12411 0.19646 5 8 4.94734 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.58284 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.84504 + 1 2 2.25747 + 2 2 1.29537 + 3 2 1.78775 +# +# 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/benchmarks/Au_13/Au_13.inpt b/tests/benchmarks/Au_13/Au_13.inpt new file mode 100644 index 00000000..70c2e7a8 --- /dev/null +++ b/tests/benchmarks/Au_13/Au_13.inpt @@ -0,0 +1,14 @@ +CELL: 40.2 40.2 40.2 +FD_GRID: 134 134 134 +# BC: D D D +BOUNDARY_CONDITION: 1 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +#SMEARING: 0.003674932 +NSTATES: 145 +TOL_SCF: 1e-5 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + + diff --git a/tests/benchmarks/Au_13/Au_13.ion b/tests/benchmarks/Au_13/Au_13.ion new file mode 100644 index 00000000..bb7a8020 --- /dev/null +++ b/tests/benchmarks/Au_13/Au_13.ion @@ -0,0 +1,31 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# PSEUDO_POT: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type +PSEUDO_POT: Au.psp8 +N_TYPE_ATOM: 13 # number of atoms of this type +COORD: # coordinates follows + 20.100000000000001 22.981000000000002 24.761555921999999 + 20.100000000000001 22.981000000000002 15.438444078000002 + 20.100000000000001 17.219000000000001 24.761555921999999 + 20.100000000000001 17.219000000000001 15.438444078000002 + 24.761555921999999 20.100000000000001 22.981000000000002 + 15.438444078000002 20.100000000000001 22.981000000000002 + 24.761555921999999 20.100000000000001 17.219000000000001 + 15.438444078000002 20.100000000000001 17.219000000000001 + 22.981000000000002 24.761555921999999 20.100000000000001 + 22.981000000000002 15.438444078000002 20.100000000000001 + 17.219000000000001 24.761555921999999 20.100000000000001 + 17.219000000000001 15.438444078000002 20.100000000000001 + 20.100000000000001 20.100000000000001 20.100000000000001 + diff --git a/tests/benchmarks/Au_13/Au_13.refout b/tests/benchmarks/Au_13/Au_13.refout new file mode 100644 index 00000000..ab6da5ff --- /dev/null +++ b/tests/benchmarks/Au_13/Au_13.refout @@ -0,0 +1,105 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:00:25 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 40.200000 40.200000 40.200000 +FD_GRID: 134 134 134 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 25 +NSTATES: 145 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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_13.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.300000 (Bohr) +Output printed to : Au_13.out +Total number of atom types : 1 +Total number of atoms : 13 +Total number of electrons : 247 +Atom type 1 (valence electrons) : Au 19 +Pseudopotential : Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.20 7.20 7.20 +Number of atoms of type 1 : 13 +Estimated total memory usage : 19.31 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3735169659E+02 1.588E-01 1847.692 +2 -1.3740145871E+02 6.636E-02 738.469 +3 -1.3740918986E+02 3.844E-02 746.878 +4 -1.3741034241E+02 3.763E-02 724.800 +5 -1.3741090957E+02 3.028E-02 720.302 +6 -1.3741095571E+02 2.806E-02 705.001 +7 -1.3741093626E+02 1.352E-02 686.109 +8 -1.3741106740E+02 7.996E-03 695.666 +9 -1.3741108676E+02 7.615E-03 715.399 +10 -1.3741108877E+02 4.994E-03 714.886 +11 -1.3741108999E+02 2.074E-03 684.903 +12 -1.3741108979E+02 2.054E-03 684.194 +13 -1.3741108968E+02 1.897E-03 684.297 +14 -1.3741108973E+02 1.305E-03 664.459 +15 -1.3741108995E+02 1.219E-03 670.773 +16 -1.3741108990E+02 7.288E-04 654.726 +17 -1.3741108961E+02 3.433E-04 669.106 +18 -1.3741109058E+02 1.074E-04 680.863 +19 -1.3741109048E+02 6.566E-05 663.923 +20 -1.3741109007E+02 3.381E-05 639.957 +21 -1.3741109032E+02 1.024E-05 639.085 +22 -1.3741109031E+02 6.601E-06 633.023 +Total number of SCF: 22 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3741109031E+02 (Ha/atom) +Total free energy : -1.7863441740E+03 (Ha) +Band structure energy : -3.2238512120E+02 (Ha) +Exchange correlation energy : -1.6205039169E+02 (Ha) +Self and correction energy : -2.4749888898E+03 (Ha) +Entropy*kb*T : -2.5477216926E-02 (Ha) +Fermi level : -1.9742097170E-01 (Ha) +Average force : 3.5538279639E-02 (Ha/Bohr) +Maximum force : 3.8521470592E-02 (Ha/Bohr) +Time for force calculation : 30.746 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 17143.271 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/Au_13/Au_13.refstatic b/tests/benchmarks/Au_13/Au_13.refstatic new file mode 100644 index 00000000..7b09fc1c --- /dev/null +++ b/tests/benchmarks/Au_13/Au_13.refstatic @@ -0,0 +1,31 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 20.1000000000 22.9810000000 24.7615559220 + 20.1000000000 22.9810000000 15.4384440780 + 20.1000000000 17.2190000000 24.7615559220 + 20.1000000000 17.2190000000 15.4384440780 + 24.7615559220 20.1000000000 22.9810000000 + 15.4384440780 20.1000000000 22.9810000000 + 24.7615559220 20.1000000000 17.2190000000 + 15.4384440780 20.1000000000 17.2190000000 + 22.9810000000 24.7615559220 20.1000000000 + 22.9810000000 15.4384440780 20.1000000000 + 17.2190000000 24.7615559220 20.1000000000 + 17.2190000000 15.4384440780 20.1000000000 + 20.1000000000 20.1000000000 20.1000000000 +Atomic forces (Ha/Bohr): + 0.0000051262 -0.0202158755 -0.0327321284 + -0.0000006248 -0.0202569310 0.0327554585 + 0.0000065463 0.0202592887 -0.0327509591 + -0.0000116497 0.0202057919 0.0327210412 + -0.0327629645 0.0000218210 -0.0202287625 + 0.0327737204 0.0000020333 -0.0202193058 + -0.0327818707 -0.0000081929 0.0202299922 + 0.0327588658 -0.0000113786 0.0202203686 + -0.0202467098 -0.0327330980 0.0000225879 + -0.0202472446 0.0327372565 -0.0000094950 + 0.0202514973 -0.0327608401 0.0000159972 + 0.0202458960 0.0327505262 -0.0000216574 + 0.0000094121 0.0000095984 -0.0000031376 diff --git a/tests/benchmarks/Au_FCC/Au.inpt b/tests/benchmarks/Au_FCC/Au.inpt new file mode 100644 index 00000000..7c3c9a43 --- /dev/null +++ b/tests/benchmarks/Au_FCC/Au.inpt @@ -0,0 +1,19 @@ +LATVEC: +0.707106781186547 0.707106781186547 0.0 +0.0 0.707106781186547 0.707106781186547 +0.707106781186547 0.0 0.707106781186547 +CELL: 5.44 5.44 5.44 +FD_GRID: 40 40 40 +# BC: D D D +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PW +MIXING_VARIABLE: density +ELEC_TEMP_TYPE: gaussian +ELEC_TEMP: 6000 +NSTATES: 40 +TOL_SCF: 1e-6 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + + + diff --git a/tests/benchmarks/Au_FCC/Au.ion b/tests/benchmarks/Au_FCC/Au.ion new file mode 100644 index 00000000..c050f355 --- /dev/null +++ b/tests/benchmarks/Au_FCC/Au.ion @@ -0,0 +1,18 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# PSEUDO_POT: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Au # atom type +PSEUDO_POT: Au.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +0.0 0.0 0.0 diff --git a/tests/benchmarks/Au_FCC/Au.psp8 b/tests/benchmarks/Au_FCC/Au.psp8 new file mode 100644 index 00000000..e40dd9bf --- /dev/null +++ b/tests/benchmarks/Au_FCC/Au.psp8 @@ -0,0 +1,3681 @@ +Au ONCVPSP-4.0.1 r_core= 2.46716 2.46716 2.18896 3.13413 + 79.0000 19.0000 190817 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 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6.1783115991745E-13 + 591 5.9000000000000E+00 8.9869066624060E-04 8.9874069148938E-04 5.8527361389232E-13 + 592 5.9100000000000E+00 8.8351800675561E-04 8.8356727458415E-04 5.5443562644416E-13 + 593 5.9200000000000E+00 8.6860330545584E-04 8.6865182722792E-04 5.2522613536075E-13 + 594 5.9300000000000E+00 8.5394214416881E-04 8.5398993108008E-04 4.9755891855906E-13 + 595 5.9400000000000E+00 8.3953018101809E-04 8.3957724409852E-04 4.7135232982655E-13 + 596 5.9500000000000E+00 8.2536314909282E-04 8.2540949920906E-04 4.4652905610785E-13 + 597 5.9600000000000E+00 8.1143685514121E-04 8.1148250299901E-04 4.2301588892516E-13 + 598 5.9700000000000E+00 7.9774717828643E-04 7.9779213443293E-04 4.0074350543648E-13 + 599 5.9800000000000E+00 7.8429006876476E-04 7.8433434359081E-04 3.7964740836659E-13 + 600 5.9900000000000E+00 7.7106154668640E-04 7.7110515042884E-04 3.5994991208442E-13 + +# +#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 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 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 6 0 2.00 + 5 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.46102 -4.08990 5 8 6.08494 + 1 2.46102 -2.29801 5 8 6.28249 + 2 2.18429 -0.32889 5 8 6.84203 + 3 3.12411 0.19646 5 8 4.94734 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.58284 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.84504 + 1 2 2.25747 + 2 2 1.29537 + 3 2 1.78775 +# +# 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/benchmarks/Au_FCC/Au.refout b/tests/benchmarks/Au_FCC/Au.refout new file mode 100644 index 00000000..46d20c8b --- /dev/null +++ b/tests/benchmarks/Au_FCC/Au.refout @@ -0,0 +1,98 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:43 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 5.440000 5.440000 5.440000 +LATVEC: +0.707106781186547 0.707106781186547 0.000000000000000 +0.000000000000000 0.707106781186547 0.707106781186547 +0.707106781186547 0.000000000000000 0.707106781186547 +FD_GRID: 40 40 40 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.019000863 +CHEB_DEGREE: 44 +NSTATES: 40 +EXCHANGE_CORRELATION: LDA_PW +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_FREQ: 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.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.136000 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Au.out +Total number of atom types : 1 +Total number of atoms : 1 +Total number of electrons : 19 +Atom type 1 (valence electrons) : Au 19 +Pseudopotential : Au.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.89 7.89 7.89 +Number of atoms of type 1 : 1 +Estimated total memory usage : 256.84 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.3787971246E+02 2.590E-02 52.608 +2 -1.3787861556E+02 1.714E-02 22.905 +3 -1.3787827004E+02 3.651E-03 22.502 +4 -1.3787821721E+02 3.245E-04 21.403 +5 -1.3787821742E+02 1.675E-04 19.958 +6 -1.3787821748E+02 9.530E-06 19.897 +7 -1.3787821748E+02 2.442E-06 19.152 +8 -1.3787821746E+02 1.945E-07 19.113 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.3787821746E+02 (Ha/atom) +Total free energy : -1.3787821746E+02 (Ha) +Band structure energy : -1.3637766716E+01 (Ha) +Exchange correlation energy : -1.2533709128E+01 (Ha) +Self and correction energy : -1.9038403714E+02 (Ha) +Entropy*kb*T : -1.7079611122E-02 (Ha) +Fermi level : 3.5520295167E-01 (Ha) +Average force : 0.0000000000E+00 (Ha/Bohr) +Maximum force : 0.0000000000E+00 (Ha/Bohr) +Time for force calculation : 4.686 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 253.443 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/Au_FCC/Au.refstatic b/tests/benchmarks/Au_FCC/Au.refstatic new file mode 100644 index 00000000..39ab270c --- /dev/null +++ b/tests/benchmarks/Au_FCC/Au.refstatic @@ -0,0 +1,7 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 0.0000000000 0.0000000000 0.0000000000 +Atomic forces (Ha/Bohr): + 0.0000000000 0.0000000000 0.0000000000 diff --git a/tests/benchmarks/BaTiO3/Ba.psp8 b/tests/benchmarks/BaTiO3/Ba.psp8 new file mode 100644 index 00000000..5fec7c4b --- /dev/null +++ b/tests/benchmarks/BaTiO3/Ba.psp8 @@ -0,0 +1,3680 @@ +Ba ONCVPSP-4.0.1 r_core= 2.94370 2.94370 2.97913 2.55001 + 56.0000 10.0000 190817 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 3.6241430495962E+00 4.5275981644533E-01 + 1 0.0000000000000E+00 -1.8378631949645E-12 5.5986604241554E-12 + 2 1.0000000000000E-02 3.0799983919117E-02 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7.7303102869377E-03 7.7304523757918E-03 2.3017888080998E-11 + 579 5.7800000000000E+00 7.6650989758254E-03 7.6652394475592E-03 2.1804003347451E-11 + 580 5.7900000000000E+00 7.6004113118525E-03 7.6005501863082E-03 2.0654243550731E-11 + 581 5.8000000000000E+00 7.5362431217935E-03 7.5363804185305E-03 1.9565215064111E-11 + 582 5.8100000000000E+00 7.4725902740416E-03 7.4727260123418E-03 1.8533704297678E-11 + 583 5.8200000000000E+00 7.4094486778754E-03 7.4095828767477E-03 1.7556667977472E-11 + 584 5.8300000000000E+00 7.3468142827441E-03 7.3469469609293E-03 1.6631224096166E-11 + 585 5.8400000000000E+00 7.2846830775746E-03 7.2848142535500E-03 1.5754643507081E-11 + 586 5.8500000000000E+00 7.2230510900925E-03 7.2231807820765E-03 1.4924341681699E-11 + 587 5.8600000000000E+00 7.1619143861622E-03 7.1620426121186E-03 1.4137871013599E-11 + 588 5.8700000000000E+00 7.1012690691446E-03 7.1013958467869E-03 1.3392913586542E-11 + 589 5.8800000000000E+00 7.0411112792709E-03 7.0412366260671E-03 1.2687274355724E-11 + 590 5.8900000000000E+00 6.9814371930320E-03 6.9815611262080E-03 1.2018874517565E-11 + 591 5.9000000000000E+00 6.9222430225826E-03 6.9223655591270E-03 1.1385745337566E-11 + 592 5.9100000000000E+00 6.8635250151642E-03 6.8636461718317E-03 1.0786022425202E-11 + 593 5.9200000000000E+00 6.8052794525383E-03 6.8053992458539E-03 1.0217940107526E-11 + 594 5.9300000000000E+00 6.7475026504362E-03 6.7476210966992E-03 9.6798261798991E-12 + 595 5.9400000000000E+00 6.6901909580227E-03 6.6903080733101E-03 9.1700969671179E-12 + 596 5.9500000000000E+00 6.6333407573737E-03 6.6334565575443E-03 8.6872526887419E-12 + 597 5.9600000000000E+00 6.5769484629657E-03 6.5770629636634E-03 8.2298729227246E-12 + 598 5.9700000000000E+00 6.5210105211782E-03 6.5211237378356E-03 7.7966123988230E-12 + 599 5.9800000000000E+00 6.4655234098107E-03 6.4656353576527E-03 7.3861970865530E-12 + 600 5.9900000000000E+00 6.4104836376094E-03 6.4105943316564E-03 6.9974203723380E-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 2.93784 -1.19126 5 8 4.58118 + 1 2.93784 -0.64624 5 8 4.80909 + 2 2.97309 -0.04970 5 8 5.73962 + 3 2.54602 0.14815 5 8 7.53728 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.31429 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.08879 + 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/benchmarks/BaTiO3/BaTiO3.inpt b/tests/benchmarks/BaTiO3/BaTiO3.inpt new file mode 100644 index 00000000..8f5fccf8 --- /dev/null +++ b/tests/benchmarks/BaTiO3/BaTiO3.inpt @@ -0,0 +1,9 @@ +# Test: BaTiO3 # +CELL: 7.63 7.63 7.63 +FD_GRID: 40 40 40 +EXCHANGE_CORRELATION: LDA_PZ +TOL_SCF: 1e-5 + +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + diff --git a/tests/benchmarks/BaTiO3/BaTiO3.ion b/tests/benchmarks/BaTiO3/BaTiO3.ion new file mode 100644 index 00000000..f7eabaff --- /dev/null +++ b/tests/benchmarks/BaTiO3/BaTiO3.ion @@ -0,0 +1,44 @@ +#========================= +# 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 + +#0 0.5 0.5 +#0.5 0 0.5 +#0.5 0.5 0 + diff --git a/tests/benchmarks/BaTiO3/BaTiO3.refout b/tests/benchmarks/BaTiO3/BaTiO3.refout new file mode 100644 index 00000000..21a9fcf7 --- /dev/null +++ b/tests/benchmarks/BaTiO3/BaTiO3.refout @@ -0,0 +1,107 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:57 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.630000 7.630000 7.630000 +FD_GRID: 40 40 40 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 36 +NSTATES: 29 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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 +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.190750 (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 : Ba.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.49 6.49 6.49 +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 : 6.29 6.29 6.29 +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 : 6.49 6.49 6.49 +Number of atoms of type 3 : 3 +Estimated total memory usage : 235.35 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6130220685E+01 1.747E-01 16.089 +2 -2.6247869484E+01 7.370E-02 6.007 +3 -2.6260577555E+01 2.602E-02 5.775 +4 -2.6262015697E+01 1.405E-02 5.734 +5 -2.6262644795E+01 7.541E-03 5.490 +6 -2.6262838257E+01 2.925E-03 5.522 +7 -2.6262866841E+01 9.129E-04 5.440 +8 -2.6262869523E+01 3.276E-04 5.437 +9 -2.6262870060E+01 8.138E-05 5.214 +10 -2.6262870205E+01 2.712E-05 5.280 +11 -2.6262870173E+01 8.198E-06 5.151 +Total number of SCF: 11 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.6262870173E+01 (Ha/atom) +Total free energy : -1.3131435086E+02 (Ha) +Band structure energy : -1.1107781756E+01 (Ha) +Exchange correlation energy : -2.1381029693E+01 (Ha) +Self and correction energy : -2.0355765687E+02 (Ha) +Entropy*kb*T : -5.7427157573E-10 (Ha) +Fermi level : 2.8506563761E-01 (Ha) +Average force : 1.2248774593E-01 (Ha/Bohr) +Maximum force : 2.7194128429E-01 (Ha/Bohr) +Time for force calculation : 2.205 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 85.584 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/BaTiO3/BaTiO3.refstatic b/tests/benchmarks/BaTiO3/BaTiO3.refstatic new file mode 100644 index 00000000..310987fc --- /dev/null +++ b/tests/benchmarks/BaTiO3/BaTiO3.refstatic @@ -0,0 +1,15 @@ +*************************************************************************** + 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): + -0.0040033799 0.0014298580 -0.0260903283 + 0.0925674601 0.1842007884 -0.1773510558 + 0.0127241612 -0.0734881045 0.0805993470 + -0.0340292019 -0.0821916239 0.0584735155 + -0.0672590395 -0.0299509180 0.0643685216 diff --git a/tests/benchmarks/BaTiO3/O.psp8 b/tests/benchmarks/BaTiO3/O.psp8 new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/tests/benchmarks/BaTiO3/O.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 1.29195 1.47310 + 8.0000 6.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 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5.8300000000000E+00 5.6237430827731E-05 5.6243289519954E-05 0.0000000000000E+00 + 585 5.8400000000000E+00 5.5116218484419E-05 5.5121966667781E-05 0.0000000000000E+00 + 586 5.8500000000000E+00 5.4017688962681E-05 5.4023328755962E-05 0.0000000000000E+00 + 587 5.8600000000000E+00 5.2941375775620E-05 5.2946909256178E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 5.1886822209025E-05 5.1892251413625E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 5.0853581108450E-05 5.0858908034079E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 4.9841214677044E-05 4.9846441281700E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 4.8849294294996E-05 4.8854422498474E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 4.7877400296114E-05 4.7882431980761E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 4.6925121786300E-05 4.6930058797768E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/benchmarks/BaTiO3/Ti.psp8 b/tests/benchmarks/BaTiO3/Ti.psp8 new file mode 100644 index 00000000..9eda50b7 --- /dev/null +++ b/tests/benchmarks/BaTiO3/Ti.psp8 @@ -0,0 +1,3071 @@ +Ti ONCVPSP-4.0.1 r_core= 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2.9763965801723E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 2.9384926045011E-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 2.46607 -2.30174 5 8 3.75809 + 1 2.32329 -1.42811 5 8 6.54321 + 2 2.26852 -0.15651 5 8 7.03480 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.64387 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.13758 + 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/benchmarks/CO/C.psp8 b/tests/benchmarks/CO/C.psp8 new file mode 100644 index 00000000..efa0b82a --- /dev/null +++ b/tests/benchmarks/CO/C.psp8 @@ -0,0 +1,2462 @@ +C ONCVPSP-3.3.1 r_core= 1.42330 1.40643 + 6.0000 4.0000 180928 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 7.8452175630760E+00 6.6746247626177E-01 + 1 0.0000000000000E+00 -5.1693493929861E-10 4.0605296902640E-12 + 2 1.0000000000000E-02 6.8821264580873E-02 -3.5331726412525E-02 + 3 2.0000000000000E-02 1.3748978093522E-01 -7.0535300966143E-02 + 4 3.0000000000000E-02 2.0585357669062E-01 -1.0548270692672E-01 + 5 4.0000000000000E-02 2.7376222207814E-01 -1.4004619926752E-01 + 6 5.0000000000000E-02 3.4106757860626E-01 -1.7409844416968E-01 + 7 6.0000000000000E-02 4.0762452095414E-01 -2.0751266290414E-01 + 8 7.0000000000000E-02 4.7329162377314E-01 -2.4016278156345E-01 + 9 8.0000000000000E-02 5.3793180560263E-01 -2.7192358811554E-01 + 10 9.0000000000000E-02 6.0141292273842E-01 -3.0267089825368E-01 + 11 1.0000000000000E-01 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5.6800000000000E+00 3.8723983529776E-04 3.8726194123239E-04 0.0000000000000E+00 + 570 5.6900000000000E+00 3.8089074603574E-04 3.8091251049148E-04 0.0000000000000E+00 + 571 5.7000000000000E+00 3.7464855780831E-04 3.7466998623502E-04 0.0000000000000E+00 + 572 5.7100000000000E+00 3.6851141615818E-04 3.6853251391554E-04 0.0000000000000E+00 + 573 5.7200000000000E+00 3.6247749986752E-04 3.6249827222658E-04 0.0000000000000E+00 + 574 5.7300000000000E+00 3.5654502034106E-04 3.5656547248576E-04 0.0000000000000E+00 + 575 5.7400000000000E+00 3.5071222100108E-04 3.5073235802976E-04 0.0000000000000E+00 + 576 5.7500000000000E+00 3.4497737668645E-04 3.4499720361330E-04 0.0000000000000E+00 + 577 5.7600000000000E+00 3.3933879307969E-04 3.3935831483620E-04 0.0000000000000E+00 + 578 5.7700000000000E+00 3.3379480616098E-04 3.3381402759737E-04 0.0000000000000E+00 + 579 5.7800000000000E+00 3.2834378160691E-04 3.2836270749349E-04 0.0000000000000E+00 + 580 5.7900000000000E+00 3.2298411425652E-04 3.2300274928510E-04 0.0000000000000E+00 + 581 5.8000000000000E+00 3.1771422757266E-04 3.1773257635784E-04 0.0000000000000E+00 + 582 5.8100000000000E+00 3.1253257311368E-04 3.1255064019422E-04 0.0000000000000E+00 + 583 5.8200000000000E+00 3.0743763000579E-04 3.0745541984587E-04 0.0000000000000E+00 + 584 5.8300000000000E+00 3.0242790445260E-04 3.0244542144310E-04 0.0000000000000E+00 + 585 5.8400000000000E+00 2.9750192924561E-04 2.9751917770538E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 2.9265826324555E-04 2.9267524742259E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 2.8789549091466E-04 2.8791221498741E-04 0.0000000000000E+00 + 588 5.8700000000000E+00 2.8321222184611E-04 2.8322868992453E-04 0.0000000000000E+00 + 589 5.8800000000000E+00 2.7860709030228E-04 2.7862330642909E-04 0.0000000000000E+00 + 590 5.8900000000000E+00 2.7407875475267E-04 2.7409472290446E-04 0.0000000000000E+00 + 591 5.9000000000000E+00 2.6962589744807E-04 2.6964162153644E-04 0.0000000000000E+00 + 592 5.9100000000000E+00 2.6524722399059E-04 2.6526270786324E-04 0.0000000000000E+00 + 593 5.9200000000000E+00 2.6094146288016E-04 2.6095671032198E-04 0.0000000000000E+00 + 594 5.9300000000000E+00 2.5670736510606E-04 2.5672237984018E-04 0.0000000000000E+00 + 595 5.9400000000000E+00 2.5254370373537E-04 2.5255848942423E-04 0.0000000000000E+00 + 596 5.9500000000000E+00 2.4844927350930E-04 2.4846383375566E-04 0.0000000000000E+00 + 597 5.9600000000000E+00 2.4442289043971E-04 2.4443722878767E-04 0.0000000000000E+00 + 598 5.9700000000000E+00 2.4046339143285E-04 2.4047751136883E-04 0.0000000000000E+00 + 599 5.9800000000000E+00 2.3656963392108E-04 2.3658353887481E-04 0.0000000000000E+00 + 600 5.9900000000000E+00 2.3274049545980E-04 2.3275418880525E-04 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + C 6.00 1 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50140 5 8 6.97628 + 1 1.38975 -0.19918 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# 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 + \ No newline at end of file diff --git a/tests/benchmarks/CO/CO.inpt b/tests/benchmarks/CO/CO.inpt new file mode 100644 index 00000000..8fdbf4c4 --- /dev/null +++ b/tests/benchmarks/CO/CO.inpt @@ -0,0 +1,25 @@ +# Test: CO # +CELL: 17.8 18 18.2 +FD_GRID: 90 90 90 +BOUNDARY_CONDITION: 1 +EXCHANGE_CORRELATION: LDA_PW +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +ELEC_TEMP_TYPE: fd +#SMEARING: 0.003674932 +TOL_SCF: 1e-5 +NSTATES: 10 + +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_RELAXOUT: 1 +PRINT_RESTART_FQ: 5 +RELAX_FLAG: 1 +RELAX_METHOD: FIRE +TOL_RELAX: 1e-3 +RELAX_NITER: 100 +RESTART_FLAG: 0 +#L_MAXMOV: 0.5 +FIRE_maxmov: 0.5 +FIRE_dt: 1 +FIRE_mass: 1.0 diff --git a/tests/benchmarks/CO/CO.ion b/tests/benchmarks/CO/CO.ion new file mode 100644 index 00000000..eeaaa486 --- /dev/null +++ b/tests/benchmarks/CO/CO.ion @@ -0,0 +1,26 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# PSEUDO_POT: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: C # atom type followed with valence charge +PSEUDO_POT: C.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +9.975352524960000 9.000000000000000 9.000000000000000 + + +ATOM_TYPE: O # atom type followed with valence charge +PSEUDO_POT: O.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +8.024647475040000 9.000000000000000 9.000000000000000 + diff --git a/tests/benchmarks/CO/CO.refgeopt b/tests/benchmarks/CO/CO.refgeopt new file mode 100644 index 00000000..f0fb49f9 --- /dev/null +++ b/tests/benchmarks/CO/CO.refgeopt @@ -0,0 +1,84 @@ +:RELAXSTEP: 1 +:R: + 9.9753525250E+00 9.0000000000E+00 9.0000000000E+00 + 8.0246474750E+00 9.0000000000E+00 9.0000000000E+00 +:F: + 2.8357625613E-01 1.1535620049E-06 9.6792741476E-07 + -2.8357625613E-01 -1.1535620049E-06 -9.6792741476E-07 +:RELAXSTEP: 2 +:R: + 1.0108290655E+01 9.0000005408E+00 9.0000004538E+00 + 7.8917093448E+00 8.9999994592E+00 8.9999995462E+00 +:F: + -9.8717223628E-02 -3.9730509591E-07 -1.3968236976E-06 + 9.8717223628E-02 3.9730509591E-07 1.3968236976E-06 +:RELAXSTEP: 3 +:R: + 1.0096721207E+01 9.0000004942E+00 9.0000002901E+00 + 7.9032787929E+00 8.9999995058E+00 8.9999997099E+00 +:F: + -7.8320677911E-02 9.1827862094E-08 -2.2539921529E-06 + 7.8320677911E-02 -9.1827862094E-08 2.2539921529E-06 +:RELAXSTEP: 4 +:R: + 1.0066793726E+01 9.0000004752E+00 8.9999995811E+00 + 7.9332062739E+00 8.9999995248E+00 9.0000004189E+00 +:F: + -1.6300100570E-02 -3.6400731160E-08 -1.8143505709E-06 + 1.6300100570E-02 3.6400731160E-08 1.8143505709E-06 +:RELAXSTEP: 5 +:R: + 1.0033045571E+01 9.0000004429E+00 8.9999981846E+00 + 7.9669544290E+00 8.9999995571E+00 9.0000018154E+00 +:F: + 7.2513361572E-02 1.5794215630E-07 -1.8491503129E-06 + -7.2513361572E-02 -1.5794215630E-07 1.8491503129E-06 +:RELAXSTEP: 6 +:R: + 1.0035170174E+01 9.0000004475E+00 8.9999981305E+00 + 7.9648298261E+00 8.9999995525E+00 9.0000018695E+00 +:F: + 6.6250381479E-02 -2.6730651491E-08 -1.4033264666E-06 + -6.6250381479E-02 2.6730651491E-08 1.4033264666E-06 +:RELAXSTEP: 7 +:R: + 1.0041176978E+01 9.0000004500E+00 8.9999979950E+00 + 7.9588230216E+00 8.9999995500E+00 9.0000020050E+00 +:F: + 4.9081574579E-02 1.8707413560E-07 -9.8661908803E-07 + -4.9081574579E-02 -1.8707413560E-07 9.8661908803E-07 +:RELAXSTEP: 8 +:R: + 1.0050059911E+01 9.0000004655E+00 8.9999978031E+00 + 7.9499400891E+00 8.9999995345E+00 9.0000021969E+00 +:F: + 2.5013248115E-02 7.9688139242E-08 -1.3389957800E-06 + -2.5013248115E-02 -7.9688139242E-08 1.3389957800E-06 +:RELAXSTEP: 9 +:R: + 1.0060408593E+01 9.0000004870E+00 8.9999975045E+00 + 7.9395914069E+00 8.9999995130E+00 9.0000024955E+00 +:F: + -1.1445673676E-03 -4.2928933183E-08 -1.6808666581E-06 + 1.1445673676E-03 4.2928933183E-08 1.6808666581E-06 +:RELAXSTEP: 10 +:R: + 1.0060400209E+01 9.0000004867E+00 8.9999974922E+00 + 7.9395997907E+00 8.9999995133E+00 9.0000025078E+00 +:F: + -1.1114354816E-03 -2.9848100850E-08 -1.8696692817E-06 + 1.1114354816E-03 2.9848100850E-08 1.8696692817E-06 +:RELAXSTEP: 11 +:R: + 1.0060375543E+01 9.0000004859E+00 8.9999974523E+00 + 7.9396244567E+00 8.9999995141E+00 9.0000025477E+00 +:F: + -1.0670595234E-03 -4.2662424034E-08 -1.6769493865E-06 + 1.0670595234E-03 4.2662424034E-08 1.6769493865E-06 +:RELAXSTEP: 12 +:R: + 1.0060335245E+01 9.0000004845E+00 8.9999973879E+00 + 7.9396647549E+00 8.9999995155E+00 9.0000026121E+00 +:F: + -9.5773112597E-04 -7.7452063487E-09 -1.9305622113E-06 + 9.5773112597E-04 7.7452063487E-09 1.9305622113E-06 diff --git a/tests/benchmarks/CO/CO.refout b/tests/benchmarks/CO/CO.refout new file mode 100644 index 00000000..b51beef0 --- /dev/null +++ b/tests/benchmarks/CO/CO.refout @@ -0,0 +1,471 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:00:19 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 17.800000 18.000000 18.200000 +FD_GRID: 90 90 90 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 35 +NSTATES: 10 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +RELAX_FLAG: 1 +RELAX_METHOD: FIRE +RELAX_NITER: 100 +FIRE_dt: 1.000000 +FIRE_mass: 1.000000 +FIRE_maxmov: 0.500000 +TOL_RELAX: 1.00E-03 +TOL_SCF: 1.00E-05 +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-07 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +TOL_PRECOND: 4.00E-05 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: 5 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: CO.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.197778 (Bohr) +Mesh spacing in y-direction : 0.200000 (Bohr) +Mesh spacing in z direction : 0.202222 (Bohr) +Output printed to : CO.out +Total number of atom types : 2 +Total number of atoms : 2 +Total number of electrons : 10 +Atom type 1 (valence electrons) : C 4 +Pseudopotential : C.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.33 6.47 6.47 +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : O.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 6.33 6.47 6.47 +Number of atoms of type 2 : 1 +Estimated total memory usage : 2.95 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0768200873E+01 1.271E-01 66.921 +2 -1.0782939917E+01 8.644E-02 54.459 +3 -1.0789507611E+01 5.287E-02 49.252 +4 -1.0790360012E+01 2.981E-02 50.434 +5 -1.0790489628E+01 2.142E-02 47.754 +6 -1.0790709748E+01 1.033E-02 46.907 +7 -1.0790732160E+01 6.449E-03 45.394 +8 -1.0790739791E+01 2.262E-03 44.389 +9 -1.0790740118E+01 1.508E-03 42.616 +10 -1.0790740616E+01 9.490E-04 34.674 +11 -1.0790740767E+01 6.553E-04 40.395 +12 -1.0790740898E+01 5.589E-04 35.078 +13 -1.0790740707E+01 4.342E-04 34.566 +14 -1.0790740714E+01 4.038E-04 35.880 +15 -1.0790740735E+01 3.017E-04 34.684 +16 -1.0790740674E+01 1.979E-04 37.061 +17 -1.0790740937E+01 1.235E-04 35.091 +18 -1.0790740979E+01 1.086E-04 35.327 +19 -1.0790740912E+01 7.103E-05 31.434 +20 -1.0790740766E+01 5.400E-05 33.274 +21 -1.0790740663E+01 3.366E-05 31.019 +22 -1.0790740895E+01 2.206E-05 30.558 +23 -1.0790740603E+01 1.714E-05 32.148 +24 -1.0790740757E+01 1.152E-05 27.702 +25 -1.0790741004E+01 8.416E-06 27.960 +Total number of SCF: 25 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0790741004E+01 (Ha/atom) +Total free energy : -2.1581482009E+01 (Ha) +Band structure energy : -5.8746748897E+00 (Ha) +Exchange correlation energy : -5.0631143424E+00 (Ha) +Self and correction energy : -4.8786928206E+01 (Ha) +Entropy*kb*T : -9.6954551613E-09 (Ha) +Fermi level : -1.0878681881E-01 (Ha) +Average force : 2.8357625613E-01 (Ha/Bohr) +Maximum force : 2.8357625613E-01 (Ha/Bohr) +Time for force calculation : 4.338 (sec) +Relax time : 1051.552 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0712337996E+01 1.973E-01 57.594 +2 -1.0768567414E+01 1.325E-01 57.596 +3 -1.0796699984E+01 5.544E-02 52.386 +4 -1.0798440210E+01 3.188E-02 51.863 +5 -1.0798542812E+01 2.774E-02 50.225 +6 -1.0798922185E+01 1.619E-02 45.980 +7 -1.0798927075E+01 1.403E-02 44.999 +8 -1.0798980508E+01 8.073E-03 43.073 +9 -1.0798998594E+01 7.112E-03 44.995 +10 -1.0799004467E+01 6.022E-03 43.209 +11 -1.0799006026E+01 3.848E-03 43.778 +12 -1.0799004701E+01 3.172E-03 43.382 +13 -1.0799005691E+01 2.277E-03 37.808 +14 -1.0799007233E+01 1.679E-03 40.845 +15 -1.0799006243E+01 9.964E-04 40.278 +16 -1.0799006795E+01 8.561E-04 40.698 +17 -1.0799007506E+01 5.510E-04 36.961 +18 -1.0799007567E+01 4.812E-04 37.864 +19 -1.0799007511E+01 3.768E-04 35.649 +20 -1.0799007352E+01 2.059E-04 36.629 +21 -1.0799007447E+01 9.513E-05 34.432 +22 -1.0799007406E+01 5.011E-05 35.751 +23 -1.0799007256E+01 3.693E-05 34.382 +24 -1.0799007402E+01 2.915E-05 30.644 +25 -1.0799007619E+01 1.664E-05 31.600 +26 -1.0799007689E+01 1.253E-05 31.113 +27 -1.0799007821E+01 5.314E-06 29.124 +Total number of SCF: 27 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0799007821E+01 (Ha/atom) +Total free energy : -2.1598015643E+01 (Ha) +Band structure energy : -5.5630571327E+00 (Ha) +Exchange correlation energy : -4.9182497427E+00 (Ha) +Self and correction energy : -4.8787384837E+01 (Ha) +Entropy*kb*T : -2.5202225557E-09 (Ha) +Fermi level : -2.7393587446E-01 (Ha) +Average force : 9.8717223639E-02 (Ha/Bohr) +Maximum force : 9.8717223639E-02 (Ha/Bohr) +Time for force calculation : 4.157 (sec) +Relax time : 1118.912 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0799472002E+01 1.712E-02 50.409 +2 -1.0799824306E+01 1.155E-02 50.410 +3 -1.0800018478E+01 4.935E-03 46.335 +4 -1.0800026117E+01 2.829E-03 47.059 +5 -1.0800031145E+01 1.971E-03 44.644 +6 -1.0800030925E+01 1.380E-03 39.300 +7 -1.0800031255E+01 8.068E-04 38.499 +8 -1.0800031586E+01 6.962E-04 40.190 +9 -1.0800031530E+01 5.678E-04 35.569 +10 -1.0800031613E+01 3.699E-04 36.790 +11 -1.0800031527E+01 2.938E-04 36.837 +12 -1.0800031773E+01 1.799E-04 34.094 +13 -1.0800031465E+01 1.530E-04 35.581 +14 -1.0800031598E+01 9.179E-05 31.320 +15 -1.0800031740E+01 7.333E-05 31.859 +16 -1.0800031595E+01 5.055E-05 30.757 +17 -1.0800031492E+01 3.505E-05 30.327 +18 -1.0800031734E+01 2.573E-05 30.900 +19 -1.0800031764E+01 1.674E-05 29.122 +20 -1.0800031768E+01 1.040E-05 30.254 +21 -1.0800031853E+01 7.911E-06 29.643 +Total number of SCF: 21 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0800031853E+01 (Ha/atom) +Total free energy : -2.1600063705E+01 (Ha) +Band structure energy : -5.5883868155E+00 (Ha) +Exchange correlation energy : -4.9292527728E+00 (Ha) +Self and correction energy : -4.8787441383E+01 (Ha) +Entropy*kb*T : -6.3369346729E-09 (Ha) +Fermi level : -2.7654697900E-01 (Ha) +Average force : 7.8320677944E-02 (Ha/Bohr) +Maximum force : 7.8320677944E-02 (Ha/Bohr) +Time for force calculation : 4.171 (sec) +Relax time : 792.844 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0801428554E+01 7.517E-03 43.495 +2 -1.0801478456E+01 5.204E-03 43.496 +3 -1.0801480612E+01 8.680E-04 40.957 +4 -1.0801480663E+01 3.684E-04 41.691 +5 -1.0801480708E+01 3.319E-04 37.095 +6 -1.0801480661E+01 1.852E-04 34.708 +7 -1.0801480782E+01 1.603E-04 36.195 +8 -1.0801480703E+01 1.340E-04 32.627 +9 -1.0801480583E+01 1.023E-04 34.396 +10 -1.0801480320E+01 7.886E-05 30.736 +11 -1.0801480780E+01 4.852E-05 30.004 +12 -1.0801480806E+01 4.978E-05 31.323 +13 -1.0801480583E+01 4.834E-05 26.725 +14 -1.0801480279E+01 3.794E-05 27.023 +15 -1.0801480628E+01 1.563E-05 28.081 +16 -1.0801480876E+01 1.062E-05 29.011 +17 -1.0801481016E+01 4.986E-06 28.411 +Total number of SCF: 17 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0801481016E+01 (Ha/atom) +Total free energy : -2.1602962031E+01 (Ha) +Band structure energy : -5.6556708661E+00 (Ha) +Exchange correlation energy : -4.9590415550E+00 (Ha) +Self and correction energy : -4.8787393051E+01 (Ha) +Entropy*kb*T : -1.8646751568E-09 (Ha) +Fermi level : -2.6915976581E-01 (Ha) +Average force : 1.6300100671E-02 (Ha/Bohr) +Maximum force : 1.6300100671E-02 (Ha/Bohr) +Time for force calculation : 4.078 (sec) +Relax time : 594.501 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0800536826E+01 9.143E-03 36.036 +2 -1.0800593103E+01 6.364E-03 36.037 +3 -1.0800593337E+01 8.063E-04 35.209 +4 -1.0800593446E+01 2.925E-04 38.815 +5 -1.0800593489E+01 2.372E-04 35.070 +6 -1.0800593743E+01 1.719E-04 35.857 +7 -1.0800593655E+01 1.621E-04 33.795 +8 -1.0800593488E+01 1.166E-04 32.411 +9 -1.0800593582E+01 1.049E-04 30.774 +10 -1.0800593841E+01 8.764E-05 32.352 +11 -1.0800593492E+01 4.716E-05 29.034 +12 -1.0800593297E+01 3.797E-05 32.667 +13 -1.0800593633E+01 2.448E-05 27.433 +14 -1.0800593690E+01 1.747E-05 26.930 +15 -1.0800593910E+01 1.081E-05 29.129 +16 -1.0800593686E+01 8.321E-06 26.402 +Total number of SCF: 16 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0800593686E+01 (Ha/atom) +Total free energy : -2.1601187372E+01 (Ha) +Band structure energy : -5.7342423515E+00 (Ha) +Exchange correlation energy : -4.9950437279E+00 (Ha) +Self and correction energy : -4.8787101051E+01 (Ha) +Entropy*kb*T : -9.4485498450E-09 (Ha) +Fermi level : -1.3292758454E-01 (Ha) +Average force : 7.2513361596E-02 (Ha/Bohr) +Maximum force : 7.2513361596E-02 (Ha/Bohr) +Time for force calculation : 4.128 (sec) +Relax time : 542.507 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0800740497E+01 1.843E-03 36.742 +2 -1.0800740687E+01 1.294E-03 36.743 +3 -1.0800740704E+01 5.412E-05 33.735 +4 -1.0800740726E+01 4.318E-05 35.954 +5 -1.0800740788E+01 3.765E-05 33.530 +6 -1.0800740768E+01 2.930E-05 29.881 +7 -1.0800740601E+01 1.991E-05 30.180 +8 -1.0800740611E+01 1.519E-05 30.630 +9 -1.0800740900E+01 1.129E-05 30.310 +10 -1.0800740978E+01 8.383E-06 28.476 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0800740978E+01 (Ha/atom) +Total free energy : -2.1601481955E+01 (Ha) +Band structure energy : -5.7292120716E+00 (Ha) +Exchange correlation energy : -4.9926985282E+00 (Ha) +Self and correction energy : -4.8787121226E+01 (Ha) +Entropy*kb*T : -8.6079342422E-09 (Ha) +Fermi level : -1.3413968092E-01 (Ha) +Average force : 6.6250381494E-02 (Ha/Bohr) +Maximum force : 6.6250381494E-02 (Ha/Bohr) +Time for force calculation : 4.102 (sec) +Relax time : 352.246 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0801084657E+01 2.272E-03 32.976 +2 -1.0801086509E+01 1.592E-03 32.977 +3 -1.0801086537E+01 1.093E-04 33.227 +4 -1.0801086576E+01 3.331E-05 34.517 +5 -1.0801086547E+01 2.023E-05 31.039 +6 -1.0801086364E+01 1.489E-05 30.652 +7 -1.0801086491E+01 1.200E-05 28.148 +8 -1.0801086636E+01 9.432E-06 28.282 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0801086636E+01 (Ha/atom) +Total free energy : -2.1602173271E+01 (Ha) +Band structure energy : -5.7150311707E+00 (Ha) +Exchange correlation energy : -4.9861251751E+00 (Ha) +Self and correction energy : -4.8787179075E+01 (Ha) +Entropy*kb*T : -6.0783460159E-09 (Ha) +Fermi level : -1.3788105219E-01 (Ha) +Average force : 4.9081574589E-02 (Ha/Bohr) +Maximum force : 4.9081574589E-02 (Ha/Bohr) +Time for force calculation : 4.147 (sec) +Relax time : 280.823 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0801410039E+01 3.208E-03 34.514 +2 -1.0801414173E+01 2.249E-03 34.533 +3 -1.0801414265E+01 1.798E-04 35.102 +4 -1.0801414286E+01 7.082E-05 35.210 +5 -1.0801414273E+01 5.060E-05 32.760 +6 -1.0801414104E+01 3.839E-05 32.094 +7 -1.0801414316E+01 3.422E-05 29.493 +8 -1.0801414401E+01 2.741E-05 31.011 +9 -1.0801414187E+01 2.319E-05 30.280 +10 -1.0801414017E+01 1.609E-05 31.236 +11 -1.0801414340E+01 1.159E-05 30.832 +12 -1.0801414412E+01 9.202E-06 28.195 +Total number of SCF: 12 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0801414412E+01 (Ha/atom) +Total free energy : -2.1602828824E+01 (Ha) +Band structure energy : -5.6942316073E+00 (Ha) +Exchange correlation energy : -4.9765602843E+00 (Ha) +Self and correction energy : -4.8787262937E+01 (Ha) +Entropy*kb*T : -3.6749563046E-09 (Ha) +Fermi level : -1.4332754034E-01 (Ha) +Average force : 2.5013248151E-02 (Ha/Bohr) +Maximum force : 2.5013248151E-02 (Ha/Bohr) +Time for force calculation : 3.998 (sec) +Relax time : 412.957 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0801530499E+01 4.429E-03 41.045 +2 -1.0801536219E+01 3.107E-03 41.046 +3 -1.0801536458E+01 1.957E-04 34.099 +4 -1.0801536387E+01 9.318E-05 38.443 +5 -1.0801536386E+01 5.807E-05 32.311 +6 -1.0801536387E+01 4.104E-05 34.175 +7 -1.0801536420E+01 2.948E-05 29.791 +8 -1.0801536702E+01 2.618E-05 33.011 +9 -1.0801536277E+01 1.906E-05 28.836 +10 -1.0801536266E+01 1.726E-05 30.358 +11 -1.0801536463E+01 1.312E-05 29.010 +12 -1.0801536399E+01 9.844E-06 28.529 +Total number of SCF: 12 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0801536399E+01 (Ha/atom) +Total free energy : -2.1603072798E+01 (Ha) +Band structure energy : -5.6702838351E+00 (Ha) +Exchange correlation energy : -4.9656520135E+00 (Ha) +Self and correction energy : -4.8787349688E+01 (Ha) +Entropy*kb*T : -3.0296895408E-10 (Ha) +Fermi level : -1.5698258845E-01 (Ha) +Average force : 1.1445686027E-03 (Ha/Bohr) +Maximum force : 1.1445686027E-03 (Ha/Bohr) +Time for force calculation : 4.064 (sec) +Relax time : 422.907 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0801536480E+01 5.115E-04 29.764 +2 -1.0801536279E+01 3.594E-04 29.766 +3 -1.0801536263E+01 1.187E-05 29.092 +4 -1.0801536290E+01 6.903E-06 30.911 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0801536290E+01 (Ha/atom) +Total free energy : -2.1603072581E+01 (Ha) +Band structure energy : -5.6703126431E+00 (Ha) +Exchange correlation energy : -4.9656611947E+00 (Ha) +Self and correction energy : -4.8787349625E+01 (Ha) +Entropy*kb*T : -3.0297303186E-10 (Ha) +Fermi level : -1.5698052306E-01 (Ha) +Average force : 1.1114370546E-03 (Ha/Bohr) +Maximum force : 1.1114370546E-03 (Ha/Bohr) +Time for force calculation : 4.071 (sec) +Relax time : 152.119 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0801536446E+01 1.403E-05 33.138 +2 -1.0801536395E+01 7.280E-06 33.139 +3 -1.0801536376E+01 4.695E-06 31.488 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0801536376E+01 (Ha/atom) +Total free energy : -2.1603072752E+01 (Ha) +Band structure energy : -5.6703982001E+00 (Ha) +Exchange correlation energy : -4.9656889525E+00 (Ha) +Self and correction energy : -4.8787349441E+01 (Ha) +Entropy*kb*T : -3.0300154677E-10 (Ha) +Fermi level : -1.5697333791E-01 (Ha) +Average force : 1.0670608420E-03 (Ha/Bohr) +Maximum force : 1.0670608420E-03 (Ha/Bohr) +Time for force calculation : 4.051 (sec) +Relax time : 131.046 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.0801536609E+01 2.888E-04 28.145 +2 -1.0801536551E+01 2.028E-04 28.146 +3 -1.0801535980E+01 5.027E-06 27.527 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.0801535980E+01 (Ha/atom) +Total free energy : -2.1603071961E+01 (Ha) +Band structure energy : -5.6704702563E+00 (Ha) +Exchange correlation energy : -4.9657296992E+00 (Ha) +Self and correction energy : -4.8787349139E+01 (Ha) +Entropy*kb*T : -3.0471822491E-10 (Ha) +Fermi level : -1.5693397006E-01 (Ha) +Average force : 9.5773307178E-04 (Ha/Bohr) +Maximum force : 9.5773307178E-04 (Ha/Bohr) +Time for force calculation : 3.941 (sec) +Relax time : 117.667 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 5993.593 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/CO/CO.refrestart b/tests/benchmarks/CO/CO.refrestart new file mode 100644 index 00000000..857d203c --- /dev/null +++ b/tests/benchmarks/CO/CO.refrestart @@ -0,0 +1,14 @@ +:RELAXSTEP: 12 +:R: + 1.0060335245E+01 9.0000004845E+00 8.9999973879E+00 + 7.9396647549E+00 8.9999995155E+00 9.0000026121E+00 +:FIRE_alpha: 1.0000000000E-01 +:FIRE_dtNow: 5.1676716671E+00 +:FIRE_resetIter: 9 +:FIRE_V: + -9.1556560340E-06 + -2.5973559476E-10 + -1.5513207418E-08 + 9.1556560340E-06 + 2.5973559476E-10 + 1.5513207418E-08 diff --git a/tests/benchmarks/CO/O.psp8 b/tests/benchmarks/CO/O.psp8 new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/tests/benchmarks/CO/O.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 1.29195 1.47310 + 8.0000 6.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 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4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/benchmarks/C_511/C.inpt b/tests/benchmarks/C_511/C.inpt new file mode 100644 index 00000000..02d50440 --- /dev/null +++ b/tests/benchmarks/C_511/C.inpt @@ -0,0 +1,15 @@ +# Test: C # +LATVEC: +0.707106781186547 0.707106781186547 0.0 +0.0 0.707106781186547 0.707106781186547 +0.707106781186547 0.0 0.707106781186547 +CELL: 23.85 4.77 4.65 +FD_GRID: 330 68 65 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: GGA_PBE +CALC_STRESS: 1 +MIXING_VARIABLE: density +MIXING_PRECOND: resta +ELEC_TEMP_TYPE: gaussian +TOL_SCF: 1e-6 +NSTATES: 40 diff --git a/tests/benchmarks/C_511/C.ion b/tests/benchmarks/C_511/C.ion new file mode 100644 index 00000000..293b5fe2 --- /dev/null +++ b/tests/benchmarks/C_511/C.ion @@ -0,0 +1,28 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# PSEUDO_POT: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: C # atom type followed with valence charge +PSEUDO_POT: C.psp8 +N_TYPE_ATOM: 10 # number of atoms of this type +COORD_FRAC: # coordinates follows +0.03 0.02 0.045 +0.05 0.25 0.25 +0.20 0.00 0.00 +0.25 0.25 0.25 +0.40 0.00 0.00 +0.45 0.25 0.25 +0.60 0.00 0.00 +0.65 0.25 0.25 +0.80 0.00 0.00 +0.85 0.25 0.25 + diff --git a/tests/benchmarks/C_511/C.psp8 b/tests/benchmarks/C_511/C.psp8 new file mode 100644 index 00000000..efa0b82a --- /dev/null +++ b/tests/benchmarks/C_511/C.psp8 @@ -0,0 +1,2462 @@ +C ONCVPSP-3.3.1 r_core= 1.42330 1.40643 + 6.0000 4.0000 180928 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 7.8452175630760E+00 6.6746247626177E-01 + 1 0.0000000000000E+00 -5.1693493929861E-10 4.0605296902640E-12 + 2 1.0000000000000E-02 6.8821264580873E-02 -3.5331726412525E-02 + 3 2.0000000000000E-02 1.3748978093522E-01 -7.0535300966143E-02 + 4 3.0000000000000E-02 2.0585357669062E-01 -1.0548270692672E-01 + 5 4.0000000000000E-02 2.7376222207814E-01 -1.4004619926752E-01 + 6 5.0000000000000E-02 3.4106757860626E-01 -1.7409844416968E-01 + 7 6.0000000000000E-02 4.0762452095414E-01 -2.0751266290414E-01 + 8 7.0000000000000E-02 4.7329162377314E-01 -2.4016278156345E-01 + 9 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0.0000000000000E+00 + 579 5.7800000000000E+00 3.2834378160691E-04 3.2836270749349E-04 0.0000000000000E+00 + 580 5.7900000000000E+00 3.2298411425652E-04 3.2300274928510E-04 0.0000000000000E+00 + 581 5.8000000000000E+00 3.1771422757266E-04 3.1773257635784E-04 0.0000000000000E+00 + 582 5.8100000000000E+00 3.1253257311368E-04 3.1255064019422E-04 0.0000000000000E+00 + 583 5.8200000000000E+00 3.0743763000579E-04 3.0745541984587E-04 0.0000000000000E+00 + 584 5.8300000000000E+00 3.0242790445260E-04 3.0244542144310E-04 0.0000000000000E+00 + 585 5.8400000000000E+00 2.9750192924561E-04 2.9751917770538E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 2.9265826324555E-04 2.9267524742259E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 2.8789549091466E-04 2.8791221498741E-04 0.0000000000000E+00 + 588 5.8700000000000E+00 2.8321222184611E-04 2.8322868992453E-04 0.0000000000000E+00 + 589 5.8800000000000E+00 2.7860709030228E-04 2.7862330642909E-04 0.0000000000000E+00 + 590 5.8900000000000E+00 2.7407875475267E-04 2.7409472290446E-04 0.0000000000000E+00 + 591 5.9000000000000E+00 2.6962589744807E-04 2.6964162153644E-04 0.0000000000000E+00 + 592 5.9100000000000E+00 2.6524722399059E-04 2.6526270786324E-04 0.0000000000000E+00 + 593 5.9200000000000E+00 2.6094146288016E-04 2.6095671032198E-04 0.0000000000000E+00 + 594 5.9300000000000E+00 2.5670736510606E-04 2.5672237984018E-04 0.0000000000000E+00 + 595 5.9400000000000E+00 2.5254370373537E-04 2.5255848942423E-04 0.0000000000000E+00 + 596 5.9500000000000E+00 2.4844927350930E-04 2.4846383375566E-04 0.0000000000000E+00 + 597 5.9600000000000E+00 2.4442289043971E-04 2.4443722878767E-04 0.0000000000000E+00 + 598 5.9700000000000E+00 2.4046339143285E-04 2.4047751136883E-04 0.0000000000000E+00 + 599 5.9800000000000E+00 2.3656963392108E-04 2.3658353887481E-04 0.0000000000000E+00 + 600 5.9900000000000E+00 2.3274049545980E-04 2.3275418880525E-04 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + C 6.00 1 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50140 5 8 6.97628 + 1 1.38975 -0.19918 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# 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 + \ No newline at end of file diff --git a/tests/benchmarks/C_511/C.refout b/tests/benchmarks/C_511/C.refout new file mode 100644 index 00000000..3ea4c02e --- /dev/null +++ b/tests/benchmarks/C_511/C.refout @@ -0,0 +1,125 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:05:06 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 23.850000 4.770000 4.650000 +LATVEC: +0.707106781186547 0.707106781186547 0.000000000000000 +0.000000000000000 0.707106781186547 0.707106781186547 +0.707106781186547 0.000000000000000 0.707106781186547 +FD_GRID: 330 68 65 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 56 +NSTATES: 40 +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: resta +TOL_PRECOND: 5.08E-06 +PRECOND_RESTA_Q0: 1.360 +PRECOND_RESTA_RS: 2.760 +PRECOND_FITPOW: 2 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: C.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.072273 (Bohr) +Mesh spacing in y-direction : 0.070147 (Bohr) +Mesh spacing in z direction : 0.071538 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : C.out +Total number of atom types : 1 +Total number of atoms : 10 +Total number of electrons : 40 +Atom type 1 (valence electrons) : C 4 +Pseudopotential : C.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.73 7.73 7.65 +Number of atoms of type 1 : 10 +Estimated total memory usage : 5.72 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.2574265298E+00 2.833E-01 1627.408 +2 -5.4235782379E+00 2.259E-01 2068.477 +3 -5.4535149059E+00 1.867E-01 1877.296 +4 -5.4500456902E+00 1.220E-01 2066.100 +5 -5.4481455761E+00 1.157E-01 1872.860 +6 -5.4474419827E+00 7.943E-02 1878.653 +7 -5.4467676582E+00 4.813E-02 1959.321 +8 -5.4466353249E+00 3.925E-02 1852.052 +9 -5.4464097131E+00 2.030E-02 1657.634 +10 -5.4464007255E+00 1.091E-02 1761.815 +11 -5.4464139942E+00 6.721E-03 1624.136 +12 -5.4464121165E+00 3.193E-03 1608.457 +13 -5.4464122401E+00 1.185E-03 1478.913 +14 -5.4464122424E+00 3.463E-04 1519.599 +15 -5.4464122414E+00 2.276E-04 1438.697 +16 -5.4464122482E+00 9.550E-05 1452.683 +17 -5.4464122431E+00 3.820E-05 1386.943 +18 -5.4464122452E+00 2.300E-05 1356.852 +19 -5.4464122452E+00 1.155E-05 1319.519 +20 -5.4464122481E+00 3.774E-06 1328.481 +21 -5.4464122491E+00 2.020E-06 1205.640 +22 -5.4464122511E+00 1.059E-06 1148.119 +23 -5.4464122412E+00 8.210E-07 1103.588 +Total number of SCF: 23 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.4464122412E+00 (Ha/atom) +Total free energy : -5.4464122412E+01 (Ha) +Band structure energy : 8.2089512891E+00 (Ha) +Exchange correlation energy : -1.8401436949E+01 (Ha) +Self and correction energy : -1.6756626792E+02 (Ha) +Entropy*kb*T : -8.8274092832E-03 (Ha) +Fermi level : 5.3723942804E-01 (Ha) +Average force : 1.2640386164E-01 (Ha/Bohr) +Maximum force : 3.9385037987E-01 (Ha/Bohr) +Time for force calculation : 444.678 (sec) +Stress (GPa): + -153.0257875633 -0.8118953315 -23.6356100719 + -0.8119115721 -171.0550375658 -30.5004171066 + -23.6356343729 -30.5004286185 -195.6499771275 +Pressure : 1.7324360075E+02 (GPa) +Maximum stress : 1.9564997713E+02 (GPa) +Time for stress calculation : 900.055 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 40063.025 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/C_511/C.refstatic b/tests/benchmarks/C_511/C.refstatic new file mode 100644 index 00000000..66cd9e7a --- /dev/null +++ b/tests/benchmarks/C_511/C.refstatic @@ -0,0 +1,25 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0300000000 0.0200000000 0.0450000000 + 0.0500000000 0.2500000000 0.2500000000 + 0.2000000000 0.0000000000 0.0000000000 + 0.2500000000 0.2500000000 0.2500000000 + 0.4000000000 0.0000000000 0.0000000000 + 0.4500000000 0.2500000000 0.2500000000 + 0.6000000000 0.0000000000 0.0000000000 + 0.6500000000 0.2500000000 0.2500000000 + 0.8000000000 0.0000000000 0.0000000000 + 0.8500000000 0.2500000000 0.2500000000 +Atomic forces (Ha/Bohr): + -0.2346582929 -0.2393475092 -0.2068003316 + 0.2262934325 0.2258456759 0.2119044082 + 0.0689492509 0.0528550263 -0.0306618503 + -0.0398478078 -0.0201738685 -0.0087684781 + 0.0327454205 0.0107411359 -0.0129459741 + -0.0334030454 -0.0102176122 0.0124726152 + 0.0347955193 0.0111094011 -0.0159413593 + -0.0428304410 -0.0185224630 0.0269659660 + 0.0605383306 0.0324421386 -0.0356698026 + -0.0725823666 -0.0447319250 0.0594448066 diff --git a/tests/benchmarks/Cu_FCC/Cu_GGA.psp8 b/tests/benchmarks/Cu_FCC/Cu_GGA.psp8 new file mode 100644 index 00000000..f683e9e9 --- /dev/null +++ b/tests/benchmarks/Cu_FCC/Cu_GGA.psp8 @@ -0,0 +1,3071 @@ +Cu ONCVPSP-4.0.1 r_core= 1.92508 1.87956 1.90218 + 29.0000 19.0000 190817 zatom,zion,pspd + 8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 -3.3398376705603E+00 -6.8372837748442E-02 + 1 0.0000000000000E+00 -9.1504581689605E-13 -8.1557699482815E-10 + 2 1.0000000000000E-02 4.3582975486724E-02 4.0470610848130E-02 + 3 2.0000000000000E-02 8.7117273745352E-02 8.0659200073709E-02 + 4 3.0000000000000E-02 1.3055429424335E-01 1.2028597400534E-01 + 5 4.0000000000000E-02 1.7384558969256E-01 1.5907557439274E-01 + 6 5.0000000000000E-02 2.1694294230460E-01 1.9675924512376E-01 + 7 6.0000000000000E-02 2.5979843960690E-01 2.3307693833365E-01 + 8 7.0000000000000E-02 3.0236454967385E-01 2.6777934067101E-01 + 9 8.0000000000000E-02 3.4459419562851E-01 3.0062980130082E-01 + 10 9.0000000000000E-02 3.8644082927171E-01 3.3140614422775E-01 + 11 1.0000000000000E-01 4.2785850369645E-01 3.5990234870245E-01 + 12 1.1000000000000E-01 4.6880194474752E-01 3.8593008281719E-01 + 13 1.2000000000000E-01 5.0922662118795E-01 4.0932007688963E-01 + 14 1.3000000000000E-01 5.4908881343639E-01 4.2992332486053E-01 + 15 1.4000000000000E-01 5.8834568074198E-01 4.4761210367243E-01 + 16 1.5000000000000E-01 6.2695532666614E-01 4.6228080243707E-01 + 17 1.6000000000000E-01 6.6487686274401E-01 4.7384655511547E-01 + 18 1.7000000000000E-01 7.0207047020167E-01 4.8224967240944E-01 + 19 1.8000000000000E-01 7.3849745960953E-01 4.8745387057317E-01 + 20 1.9000000000000E-01 7.7412032835615E-01 4.8944629687826E-01 + 21 2.0000000000000E-01 8.0890281583172E-01 4.8823735348355E-01 + 22 2.1000000000000E-01 8.4280995621534E-01 4.8386032344959E-01 + 23 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5.8300000000000E+00 1.1517998993840E-03 1.1518270386307E-03 0.0000000000000E+00 + 585 5.8400000000000E+00 1.1346185328634E-03 1.1346452698676E-03 0.0000000000000E+00 + 586 5.8500000000000E+00 1.1176935463180E-03 1.1177198873977E-03 0.0000000000000E+00 + 587 5.8600000000000E+00 1.1010211039102E-03 1.1010470552767E-03 0.0000000000000E+00 + 588 5.8700000000000E+00 1.0845974276445E-03 1.0846229954038E-03 0.0000000000000E+00 + 589 5.8800000000000E+00 1.0684187964816E-03 1.0684439866367E-03 0.0000000000000E+00 + 590 5.8900000000000E+00 1.0524815454655E-03 1.0525063639184E-03 0.0000000000000E+00 + 591 5.9000000000000E+00 1.0367820648657E-03 1.0368065174188E-03 0.0000000000000E+00 + 592 5.9100000000000E+00 1.0213167993318E-03 1.0213408916900E-03 0.0000000000000E+00 + 593 5.9200000000000E+00 1.0060822470615E-03 1.0061059848341E-03 0.0000000000000E+00 + 594 5.9300000000000E+00 9.9107495898195E-04 9.9109834768429E-04 0.0000000000000E+00 + 595 5.9400000000000E+00 9.7629153794360E-04 9.7631458299859E-04 0.0000000000000E+00 + 596 5.9500000000000E+00 9.6172863792702E-04 9.6175134466706E-04 0.0000000000000E+00 + 597 5.9600000000000E+00 9.4738296326159E-04 9.4740533693009E-04 0.0000000000000E+00 + 598 5.9700000000000E+00 9.3325126785659E-04 9.3327331360966E-04 0.0000000000000E+00 + 599 5.9800000000000E+00 9.1933035444485E-04 9.1935207735282E-04 0.0000000000000E+00 + 600 5.9900000000000E+00 9.0561707383746E-04 9.0563847888648E-04 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 + Cu 29.00 3 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 + 4 0 2.00 + 3 2 9.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.91598 -4.40982 5 8 6.64634 + 1 1.87081 -2.84099 5 8 7.69831 + 2 1.89326 -0.34980 5 8 8.82467 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.68037 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 4.19623 + 1 2 2.79795 + 2 2 0.83231 +# +# 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/benchmarks/Cu_FCC/Cu_fcc.inpt b/tests/benchmarks/Cu_FCC/Cu_fcc.inpt new file mode 100644 index 00000000..862276a8 --- /dev/null +++ b/tests/benchmarks/Cu_FCC/Cu_fcc.inpt @@ -0,0 +1,16 @@ +# Test: Cu FCC, lattice const 6.80 Bohr # +# 0.2 mesh give 1e-4 in force accuracy +CELL: 6.80 6.80 6.80 +FD_GRID: 34 34 34 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-5 +NSTATES: 50 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.002 # f-d 300 K equivalent + +KPOINT_GRID: 2 2 2 +CALC_PRES: 1 diff --git a/tests/benchmarks/Cu_FCC/Cu_fcc.ion b/tests/benchmarks/Cu_FCC/Cu_fcc.ion new file mode 100644 index 00000000..c6cb1752 --- /dev/null +++ b/tests/benchmarks/Cu_FCC/Cu_fcc.ion @@ -0,0 +1,10 @@ +ATOM_TYPE: Cu +PSEUDO_POT: Cu_GGA.psp8 # this has 19 valence electrons +N_TYPE_ATOM: 4 +COORD: + 6.7202 6.4603 6.7007 + 3.6119 6.4080 3.4373 + 6.3193 3.0983 3.3223 + 3.2099 3.2515 0.1781 + + diff --git a/tests/benchmarks/Cu_FCC/Cu_fcc.refout b/tests/benchmarks/Cu_FCC/Cu_fcc.refout new file mode 100644 index 00000000..07b757b0 --- /dev/null +++ b/tests/benchmarks/Cu_FCC/Cu_fcc.refout @@ -0,0 +1,100 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:54 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 6.800000 6.800000 6.800000 +FD_GRID: 34 34 34 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.002000000 +CHEB_DEGREE: 35 +NSTATES: 50 +EXCHANGE_CORRELATION: GGA_PBE +CALC_STRESS: 0 +CALC_PRES: 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: 4.00E-05 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Cu_fcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.200000 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : Cu_fcc.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 76 +Atom type 1 (valence electrons) : Cu 19 +Pseudopotential : Cu_GGA.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.40 6.40 6.40 +Number of atoms of type 1 : 4 +Estimated total memory usage : 589.54 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.8238142708E+02 9.528E-03 52.919 +2 -1.8238086930E+02 5.715E-03 18.489 +3 -1.8238045908E+02 2.314E-03 18.292 +4 -1.8238041503E+02 8.632E-04 18.131 +5 -1.8238041340E+02 4.418E-04 17.905 +6 -1.8238041267E+02 1.579E-04 17.887 +7 -1.8238041277E+02 7.819E-05 17.766 +8 -1.8238041283E+02 3.590E-05 18.221 +9 -1.8238041281E+02 1.421E-05 17.731 +10 -1.8238041286E+02 4.600E-06 17.827 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.8238041286E+02 (Ha/atom) +Total free energy : -7.2952165144E+02 (Ha) +Band structure energy : -8.2195671879E+01 (Ha) +Exchange correlation energy : -6.9638281825E+01 (Ha) +Self and correction energy : -7.5213765457E+02 (Ha) +Entropy*kb*T : -2.6296649109E-03 (Ha) +Fermi level : 2.6876242003E-01 (Ha) +Average force : 3.1271067602E-02 (Ha/Bohr) +Maximum force : 4.3810290290E-02 (Ha/Bohr) +Time for force calculation : 2.688 (sec) +Pressure : 1.5463625045E+01 (GPa) +Time for pressure calculation : 3.914 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 265.471 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/Cu_FCC/Cu_fcc.refstatic b/tests/benchmarks/Cu_FCC/Cu_fcc.refstatic new file mode 100644 index 00000000..d6019c4f --- /dev/null +++ b/tests/benchmarks/Cu_FCC/Cu_fcc.refstatic @@ -0,0 +1,13 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 6.7202000000 6.4603000000 6.7007000000 + 3.6119000000 6.4080000000 3.4373000000 + 6.3193000000 3.0983000000 3.3223000000 + 3.2099000000 3.2515000000 0.1781000000 +Atomic forces (Ha/Bohr): + 0.0088494018 0.0089939865 0.0049555669 + -0.0406287111 0.0157957499 0.0002186942 + 0.0416945015 -0.0089263903 0.0100612941 + -0.0099151922 -0.0158633461 -0.0152355553 diff --git a/tests/benchmarks/Fe_411/Fe.inpt b/tests/benchmarks/Fe_411/Fe.inpt new file mode 100644 index 00000000..5ead25a9 --- /dev/null +++ b/tests/benchmarks/Fe_411/Fe.inpt @@ -0,0 +1,11 @@ +SPIN_TYP: 1 +CELL: 21.68 5.42 5.42 +FD_GRID: 168 42 42 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: GGA +ELEC_TEMP_TYPE: gaussian +TOL_SCF: 1e-6 +NSTATES: 120 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker diff --git a/tests/benchmarks/Fe_411/Fe.ion b/tests/benchmarks/Fe_411/Fe.ion new file mode 100644 index 00000000..0d4a54b0 --- /dev/null +++ b/tests/benchmarks/Fe_411/Fe.ion @@ -0,0 +1,38 @@ +#========================= +# 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: Fe # atom type followed with valence charge +N_TYPE_ATOM: 8 # number of atoms of this type +PSEUDO_POT: Fe.psp8 +#ATOMIC_MASS: +COORD_FRAC: # coordinates follows +0.00 0.00 0.00 +0.125 0.5 0.5 +0.25 0.0 0.0 +0.375 0.5 0.5 +0.5 0.0 0.0 +0.625 0.5 0.5 +0.75 0.0 0.0 +0.875 0.5 0.5 +SPIN: +3 +3 +3 +3 +3 +3 +3 +3 diff --git a/tests/benchmarks/Fe_411/Fe.psp8 b/tests/benchmarks/Fe_411/Fe.psp8 new file mode 100644 index 00000000..47994ac3 --- /dev/null +++ b/tests/benchmarks/Fe_411/Fe.psp8 @@ -0,0 +1,3071 @@ +Fe ONCVPSP-4.0.1 r_core= 2.09643 2.12167 2.07150 + 26.0000 16.0000 190723 zatom,zion,pspd + 8 2 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 -2.7195953571607E+00 -2.1381115667878E+00 + 1 0.0000000000000E+00 -1.9238866055815E-10 1.8304865956331E-10 + 2 1.0000000000000E-02 7.4708525910486E-02 -1.8518962348355E-02 + 3 2.0000000000000E-02 1.4922163531374E-01 -3.6901899100273E-02 + 4 3.0000000000000E-02 2.2334477480945E-01 -5.5013539563853E-02 + 5 4.0000000000000E-02 2.9688511139474E-01 -7.2720117411812E-02 + 6 5.0000000000000E-02 3.6965237817118E-01 -8.9890109299479E-02 + 7 6.0000000000000E-02 4.4145970279904E-01 -1.0639495733631E-01 + 8 7.0000000000000E-02 5.1212441317536E-01 -1.2210977024525E-01 + 9 8.0000000000000E-02 5.8146881500495E-01 -1.3691399822730E-01 + 10 9.0000000000000E-02 6.4932093617010E-01 -1.5069207677417E-01 + 11 1.0000000000000E-01 7.1551523308491E-01 -1.6333403493817E-01 + 12 1.1000000000000E-01 7.7989325453953E-01 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2.7015103715148E-03 0.0000000000000E+00 + 553 5.5200000000000E+00 2.6626656622992E-03 2.6624568651219E-03 0.0000000000000E+00 + 554 5.5300000000000E+00 2.6241701188425E-03 2.6239643570260E-03 0.0000000000000E+00 + 555 5.5400000000000E+00 2.5862276390770E-03 2.5860248700103E-03 0.0000000000000E+00 + 556 5.5500000000000E+00 2.5488303569632E-03 2.5486305385994E-03 0.0000000000000E+00 + 557 5.5600000000000E+00 2.5119705166771E-03 2.5117736075267E-03 0.0000000000000E+00 + 558 5.5700000000000E+00 2.4756404710978E-03 2.4754464302219E-03 0.0000000000000E+00 + 559 5.5800000000000E+00 2.4398326803156E-03 2.4396414673196E-03 0.0000000000000E+00 + 560 5.5900000000000E+00 2.4045397101599E-03 2.4043512851869E-03 0.0000000000000E+00 + 561 5.6000000000000E+00 2.3697542307467E-03 2.3695685544711E-03 0.0000000000000E+00 + 562 5.6100000000000E+00 2.3354690150455E-03 2.3352860486666E-03 0.0000000000000E+00 + 563 5.6200000000000E+00 2.3016769374655E-03 2.3014966427012E-03 0.0000000000000E+00 + 564 5.6300000000000E+00 2.2683709724606E-03 2.2681933115411E-03 0.0000000000000E+00 + 565 5.6400000000000E+00 2.2355441931530E-03 2.2353691288149E-03 0.0000000000000E+00 + 566 5.6500000000000E+00 2.2031897699755E-03 2.2030172654553E-03 0.0000000000000E+00 + 567 5.6600000000000E+00 2.1713009693317E-03 2.1711309883598E-03 0.0000000000000E+00 + 568 5.6700000000000E+00 2.1398711522739E-03 2.1397036590688E-03 0.0000000000000E+00 + 569 5.6800000000000E+00 2.1088937731999E-03 2.1087287324620E-03 0.0000000000000E+00 + 570 5.6900000000000E+00 2.0783623785654E-03 2.0781997554713E-03 0.0000000000000E+00 + 571 5.7000000000000E+00 2.0482706056156E-03 2.0481103658120E-03 0.0000000000000E+00 + 572 5.7100000000000E+00 2.0186121811324E-03 2.0184542907305E-03 0.0000000000000E+00 + 573 5.7200000000000E+00 1.9893809201991E-03 1.9892253457689E-03 0.0000000000000E+00 + 574 5.7300000000000E+00 1.9605707249815E-03 1.9604174335460E-03 0.0000000000000E+00 + 575 5.7400000000000E+00 1.9321755835256E-03 1.9320245425553E-03 0.0000000000000E+00 + 576 5.7500000000000E+00 1.9041895685712E-03 1.9040407459785E-03 0.0000000000000E+00 + 577 5.7600000000000E+00 1.8766068363815E-03 1.8764602005150E-03 0.0000000000000E+00 + 578 5.7700000000000E+00 1.8494216255884E-03 1.8492771452279E-03 0.0000000000000E+00 + 579 5.7800000000000E+00 1.8226282560539E-03 1.8224859004045E-03 0.0000000000000E+00 + 580 5.7900000000000E+00 1.7962211277459E-03 1.7960808664330E-03 0.0000000000000E+00 + 581 5.8000000000000E+00 1.7701947196297E-03 1.7700565226938E-03 0.0000000000000E+00 + 582 5.8100000000000E+00 1.7445435885749E-03 1.7444074264659E-03 0.0000000000000E+00 + 583 5.8200000000000E+00 1.7192623682757E-03 1.7191282118484E-03 0.0000000000000E+00 + 584 5.8300000000000E+00 1.6943457681875E-03 1.6942135886958E-03 0.0000000000000E+00 + 585 5.8400000000000E+00 1.6697885724761E-03 1.6696583415684E-03 0.0000000000000E+00 + 586 5.8500000000000E+00 1.6455856389825E-03 1.6454573286967E-03 0.0000000000000E+00 + 587 5.8600000000000E+00 1.6217318982012E-03 1.6216054809593E-03 0.0000000000000E+00 + 588 5.8700000000000E+00 1.5982223522716E-03 1.5980978008754E-03 0.0000000000000E+00 + 589 5.8800000000000E+00 1.5750520739845E-03 1.5749293616103E-03 0.0000000000000E+00 + 590 5.8900000000000E+00 1.5522162058008E-03 1.5520953059948E-03 0.0000000000000E+00 + 591 5.9000000000000E+00 1.5297099588839E-03 1.5295908455574E-03 0.0000000000000E+00 + 592 5.9100000000000E+00 1.5075286121452E-03 1.5074112595701E-03 0.0000000000000E+00 + 593 5.9200000000000E+00 1.4856675113029E-03 1.4855518941068E-03 0.0000000000000E+00 + 594 5.9300000000000E+00 1.4641220679529E-03 1.4640081611146E-03 0.0000000000000E+00 + 595 5.9400000000000E+00 1.4428877586527E-03 1.4427755374977E-03 0.0000000000000E+00 + 596 5.9500000000000E+00 1.4219601240176E-03 1.4218495642136E-03 0.0000000000000E+00 + 597 5.9600000000000E+00 1.4013347678293E-03 1.4012258453818E-03 0.0000000000000E+00 + 598 5.9700000000000E+00 1.3810073561564E-03 1.3809000474043E-03 0.0000000000000E+00 + 599 5.9800000000000E+00 1.3609736164871E-03 1.3608678980983E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 1.3412293368736E-03 1.3411251858408E-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 + Fe 26.00 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 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08667 -3.45509 5 8 6.68986 + 1 2.11172 -2.20653 5 8 7.45338 + 2 2.06193 -0.27580 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.87426 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 3.26061 + 1 2 2.97009 + 2 2 1.24375 +# +# 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/benchmarks/Fe_411/Fe.refout b/tests/benchmarks/Fe_411/Fe.refout new file mode 100644 index 00000000..baa617bd --- /dev/null +++ b/tests/benchmarks/Fe_411/Fe.refout @@ -0,0 +1,117 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:58 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 21.680000 5.420000 5.420000 +FD_GRID: 168 42 42 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 45 +NSTATES: 120 +EXCHANGE_CORRELATION: GGA +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: potential +MIXING_PRECOND: kerker +TOL_PRECOND: 1.67E-05 +PRECOND_KERKER_KTF: 1.00 +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Fe.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.129048 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Fe.out +Total number of atom types : 1 +Total number of atoms : 8 +Total number of electrons : 128 +Atom type 1 (valence electrons) : Fe 16 +Pseudopotential : Fe.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.45 6.45 6.45 +Number of atoms of type 1 : 8 +Estimated total memory usage : 2.93 GB +======================================================================================== + Self Consistent Field (SCF#1) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.1841640707E+02 2.5189E+01 3.387E-02 554.512 +2 -1.1842056507E+02 2.5917E+01 2.941E-02 191.522 +3 -1.1842105218E+02 2.5989E+01 4.777E-02 190.154 +4 -1.1842231333E+02 2.6000E+01 1.701E-02 194.049 +5 -1.1842248376E+02 2.6000E+01 1.524E-02 192.686 +6 -1.1842278553E+02 2.6000E+01 7.724E-03 191.026 +7 -1.1842279174E+02 2.6000E+01 5.586E-03 190.539 +8 -1.1842281168E+02 2.6000E+01 9.356E-04 192.393 +9 -1.1842281063E+02 2.6000E+01 1.389E-03 190.548 +10 -1.1842281317E+02 2.6000E+01 1.275E-03 188.388 +11 -1.1842281347E+02 2.6000E+01 1.757E-04 186.679 +12 -1.1842281349E+02 2.6000E+01 9.343E-05 187.289 +13 -1.1842281349E+02 2.6000E+01 4.655E-05 184.703 +14 -1.1842281349E+02 2.6000E+01 4.917E-05 184.832 +15 -1.1842281349E+02 2.6000E+01 1.250E-05 183.985 +16 -1.1842281349E+02 2.6000E+01 1.354E-05 183.812 +17 -1.1842281349E+02 2.6000E+01 6.555E-06 182.559 +18 -1.1842281349E+02 2.6000E+01 6.311E-06 183.722 +19 -1.1842281349E+02 2.6000E+01 4.876E-06 183.823 +20 -1.1842281349E+02 2.6000E+01 5.012E-06 183.716 +21 -1.1842281349E+02 2.6000E+01 3.237E-06 182.882 +22 -1.1842281349E+02 2.6000E+01 1.583E-06 182.824 +23 -1.1842281349E+02 2.6000E+01 1.997E-06 183.265 +24 -1.1842281349E+02 2.6000E+01 1.330E-06 182.931 +25 -1.1842281349E+02 2.6000E+01 1.405E-06 183.684 +26 -1.1842281349E+02 2.6000E+01 1.008E-06 183.552 +27 -1.1842281349E+02 2.6000E+01 1.108E-06 182.836 +28 -1.1842281349E+02 2.6000E+01 8.779E-07 183.816 +Total number of SCF: 28 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.1842281349E+02 (Ha/atom) +Total free energy : -9.4738250794E+02 (Ha) +Band structure energy : -1.1554438339E+02 (Ha) +Exchange correlation energy : -1.0139029613E+02 (Ha) +Self and correction energy : -9.6862030389E+02 (Ha) +Entropy*kb*T : -1.0510154844E-02 (Ha) +Fermi level : 2.7894502489E-01 (Ha) +Net Magnetization : 2.6000000004E+01 +Average force : 1.8054672077E-06 (Ha/Bohr) +Maximum force : 4.4568824943E-06 (Ha/Bohr) +Time for force calculation : 11.465 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 5797.266 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/Fe_411/Fe.refstatic b/tests/benchmarks/Fe_411/Fe.refstatic new file mode 100644 index 00000000..dc13434e --- /dev/null +++ b/tests/benchmarks/Fe_411/Fe.refstatic @@ -0,0 +1,21 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.0000000000 0.0000000000 0.0000000000 + 0.1250000000 0.5000000000 0.5000000000 + 0.2500000000 0.0000000000 0.0000000000 + 0.3750000000 0.5000000000 0.5000000000 + 0.5000000000 0.0000000000 0.0000000000 + 0.6250000000 0.5000000000 0.5000000000 + 0.7500000000 0.0000000000 0.0000000000 + 0.8750000000 0.5000000000 0.5000000000 +Atomic forces (Ha/Bohr): + -0.0000026159 0.0000001600 -0.0000000322 + -0.0000027216 0.0000001243 -0.0000000717 + -0.0000012296 0.0000000755 0.0000000021 + 0.0000017962 0.0000000675 0.0000001042 + 0.0000044536 -0.0000000886 0.0000001467 + 0.0000004441 -0.0000001520 0.0000000272 + -0.0000006158 -0.0000001370 -0.0000000664 + 0.0000004890 -0.0000000497 -0.0000001099 diff --git a/tests/benchmarks/H2O_sheet/H2O_sheet.inpt b/tests/benchmarks/H2O_sheet/H2O_sheet.inpt new file mode 100644 index 00000000..f0d5549c --- /dev/null +++ b/tests/benchmarks/H2O_sheet/H2O_sheet.inpt @@ -0,0 +1,17 @@ +# Test: H2O sheet in x,y plane # +CELL: 5.669178374980770 5.669178374980770 18.897261249935898 +FD_GRID: 28 28 100 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: fd +#SMEARING: 0.003674932 +TOL_SCF: 1e-6 +TOL_PSEUDOCHARGE: 1e-5 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +NSTATES: 8 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +KPOINT_GRID: 2 2 1 diff --git a/tests/benchmarks/H2O_sheet/H2O_sheet.ion b/tests/benchmarks/H2O_sheet/H2O_sheet.ion new file mode 100644 index 00000000..e181e54d --- /dev/null +++ b/tests/benchmarks/H2O_sheet/H2O_sheet.ion @@ -0,0 +1,29 @@ +#========================= +# 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: H # atom type +PSEUDO_POT: H_GGA.psp8 +N_TYPE_ATOM: 2 # number of atoms of this type +COORD: # coordinates follows + 4.265111864110533 2.834589187490385 10.556010134214192 + 1.404066510870237 2.834589187490385 10.556010134214192 + +ATOM_TYPE: O # atom type +PSEUDO_POT: O_GGA.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows + 2.834589187490385 2.834589187490385 9.448630624967949 + diff --git a/tests/benchmarks/H2O_sheet/H2O_sheet.refout b/tests/benchmarks/H2O_sheet/H2O_sheet.refout new file mode 100644 index 00000000..e6f39874 --- /dev/null +++ b/tests/benchmarks/H2O_sheet/H2O_sheet.refout @@ -0,0 +1,105 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:55 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 5.669178 5.669178 18.897261 +FD_GRID: 28 28 100 +FD_ORDER: 12 +BOUNDARY_CONDITION: 3 +KPOINT_GRID: 2 2 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 35 +NSTATES: 8 +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-05 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: H2O_sheet.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.202471 (Bohr) +Mesh spacing in y-direction : 0.202471 (Bohr) +Mesh spacing in z direction : 0.188973 (Bohr) +Number of symmetry adapted k-points: 2 +Output printed to : H2O_sheet.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : H_GGA.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 1.42 1.51 1.51 +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : O_GGA.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 3.64 3.64 3.40 +Number of atoms of type 2 : 1 +Estimated total memory usage : 298.44 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.6942881670E+00 3.233E-01 19.377 +2 -5.7149135137E+00 6.738E-02 8.517 +3 -5.7150445929E+00 4.539E-02 8.575 +4 -5.7150925294E+00 1.634E-02 7.453 +5 -5.7151119488E+00 3.995E-03 7.705 +6 -5.7151129383E+00 6.736E-04 7.365 +7 -5.7151129491E+00 6.363E-04 6.837 +8 -5.7151130016E+00 7.221E-05 7.160 +9 -5.7151130038E+00 2.419E-05 7.131 +10 -5.7151130033E+00 3.353E-06 6.308 +11 -5.7151129996E+00 2.138E-06 5.949 +12 -5.7151130025E+00 3.747E-07 5.662 +Total number of SCF: 12 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.7151130025E+00 (Ha/atom) +Total free energy : -1.7145339007E+01 (Ha) +Band structure energy : -4.2314629320E+00 (Ha) +Exchange correlation energy : -4.2225053630E+00 (Ha) +Self and correction energy : -3.5815871121E+01 (Ha) +Entropy*kb*T : -1.6280116866E-06 (Ha) +Fermi level : -1.0131803171E-01 (Ha) +Average force : 9.6124091430E-03 (Ha/Bohr) +Maximum force : 1.3401087348E-02 (Ha/Bohr) +Time for force calculation : 0.919 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 134.361 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/H2O_sheet/H2O_sheet.refstatic b/tests/benchmarks/H2O_sheet/H2O_sheet.refstatic new file mode 100644 index 00000000..662c8f36 --- /dev/null +++ b/tests/benchmarks/H2O_sheet/H2O_sheet.refstatic @@ -0,0 +1,11 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 4.2651118641 2.8345891875 10.5560101342 + 1.4040665109 2.8345891875 10.5560101342 + 2.8345891875 2.8345891875 9.4486306250 +Atomic forces (Ha/Bohr): + 0.0038301478 0.0000002654 0.0067005231 + -0.0038304839 0.0000002660 0.0067005642 + 0.0000003361 -0.0000005313 -0.0134010873 diff --git a/tests/benchmarks/H2O_sheet/H_GGA.psp8 b/tests/benchmarks/H2O_sheet/H_GGA.psp8 new file mode 100644 index 00000000..c3dc785c --- /dev/null +++ b/tests/benchmarks/H2O_sheet/H_GGA.psp8 @@ -0,0 +1,1859 @@ +H ONCVPSP-4.0.1 r_core= 1.14388 + 1.0000 1.0000 190817 zatom,zion,pspd + 8 11 0 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 0 0 0 0 nproj + 1 1 extension_switch + 0 -1.1257865439110E+00 -3.7414728495599E-01 + 1 0.0000000000000E+00 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0.0000000000000E+00 + 585 5.8400000000000E+00 1.0284320496846E-04 1.0284852340625E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 1.0115990041752E-04 1.0116514182189E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 9.9504341837833E-05 9.9509507320166E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 9.7876068715684E-05 9.7881159371392E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 9.6274628235093E-05 9.6279645143884E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 9.4699575148067E-05 9.4704519374158E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 9.3150471647102E-05 9.3155344239438E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 9.1626887239943E-05 9.1631689232418E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 9.0128398626328E-05 9.0133131037996E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 8.8654589576883E-05 8.8659253412172E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 8.7205050814113E-05 8.7209647063032E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 8.5779379895428E-05 8.5783909533774E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 8.4377181098059E-05 8.4381645087617E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.2998065305984E-05 8.3002464594729E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.1641649898860E-05 8.1645985421152E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.0307558642709E-05 8.0311831319489E-05 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 + H 1.00 0 1 4 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/benchmarks/H2O_sheet/O_GGA.psp8 b/tests/benchmarks/H2O_sheet/O_GGA.psp8 new file mode 100644 index 00000000..9f5e268b --- /dev/null +++ b/tests/benchmarks/H2O_sheet/O_GGA.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-4.0.1 r_core= 1.29700 1.47943 + 8.0000 6.0000 190817 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4.5416416851779E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.4519949676663E-05 4.4524792689533E-05 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 + O 8.00 1 2 4 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 1.29195 -0.88057 5 8 8.98916 + 1 1.47310 -0.33187 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/benchmarks/H2O_wire/H.psp8 b/tests/benchmarks/H2O_wire/H.psp8 new file mode 100644 index 00000000..8cfcd218 --- /dev/null +++ b/tests/benchmarks/H2O_wire/H.psp8 @@ -0,0 +1,1859 @@ +H ONCVPSP-3.3.1 r_core= 1.15113 + 1.0000 1.0000 190128 zatom,zion,pspd + 8 2 0 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 0 0 0 0 nproj + 1 1 extension_switch + 0 -1.2539437611788E+00 -4.0727290034061E-01 + 1 0.0000000000000E+00 4.6168487866094E-08 -3.4318619543394E-08 + 2 1.0000000000000E-02 3.0205697226572E-02 1.2138998345020E-02 + 3 2.0000000000000E-02 6.1520920405994E-02 2.3897417609999E-02 + 4 3.0000000000000E-02 9.5025730951330E-02 3.4910538706878E-02 + 5 4.0000000000000E-02 1.3174187672572E-01 4.4844951510226E-02 + 6 5.0000000000000E-02 1.7260516197975E-01 5.3413190813061E-02 + 7 6.0000000000000E-02 2.1843961566096E-01 6.0387175148664E-02 + 8 7.0000000000000E-02 2.6993400210192E-01 6.5610090721067E-02 + 9 8.0000000000000E-02 3.2762117192434E-01 6.9006397005503E-02 + 10 9.0000000000000E-02 3.9186069495896E-01 7.0589672163570E-02 + 11 1.0000000000000E-01 4.6282515214355E-01 7.0468064425559E-02 + 12 1.1000000000000E-01 5.4049039096860E-01 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0.0000000000000E+00 + 594 5.9300000000000E+00 9.5808645202972E-05 9.5813193680135E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 9.4250320017889E-05 9.4254803108201E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 9.2717565077799E-05 9.2721983719215E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 9.1209956988643E-05 9.1214312105707E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.9727079432550E-05 8.9731371936586E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.8268523044768E-05 8.8272753834068E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.6833885307547E-05 8.6838055267556E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + H 1.00 0 1 3 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23366 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# 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/benchmarks/H2O_wire/H2O_wire.inpt b/tests/benchmarks/H2O_wire/H2O_wire.inpt new file mode 100644 index 00000000..d6d24d0b --- /dev/null +++ b/tests/benchmarks/H2O_wire/H2O_wire.inpt @@ -0,0 +1,16 @@ +# Test: H2O wire in z direction # +CELL: 14.000000000000000 14.000000000000000 6.000000000000000 +FD_GRID: 70 70 30 +FD_ORDER: 12 +#BC: D D P +BOUNDARY_CONDITION: 4 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: fd +#SMEARING: 0.003674932 +TOL_SCF: 1e-5 +TOL_PSEUDOCHARGE: 1e-5 +NSTATES: 8 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 + +KPOINT_GRID: 1 1 2 diff --git a/tests/benchmarks/H2O_wire/H2O_wire.ion b/tests/benchmarks/H2O_wire/H2O_wire.ion new file mode 100644 index 00000000..c2f692f7 --- /dev/null +++ b/tests/benchmarks/H2O_wire/H2O_wire.ion @@ -0,0 +1,29 @@ +#========================= +# 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: H # atom type +PSEUDO_POT: H.psp8 +N_TYPE_ATOM: 2 # number of atoms of this type +COORD: # coordinates follows + 7.369126503082081 7.000000000000000 4.430522676620148 + 7.369126503082081 7.000000000000000 1.569477323379852 + +ATOM_TYPE: O # atom type +PSEUDO_POT: O.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows + 6.261746993835837 7.000000000000000 3.000000000000000 + diff --git a/tests/benchmarks/H2O_wire/H2O_wire.refout b/tests/benchmarks/H2O_wire/H2O_wire.refout new file mode 100644 index 00000000..46f25e3e --- /dev/null +++ b/tests/benchmarks/H2O_wire/H2O_wire.refout @@ -0,0 +1,101 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:59 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 14.000000 14.000000 6.000000 +FD_GRID: 70 70 30 +FD_ORDER: 12 +BOUNDARY_CONDITION: 4 +KPOINT_GRID: 1 1 2 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 35 +NSTATES: 8 +EXCHANGE_CORRELATION: LDA_PZ +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: H2O_wire.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.200000 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : H2O_wire.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 8 +Atom type 1 (valence electrons) : H 1 +Pseudopotential : H.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 1.40 1.40 1.40 +Number of atoms of type 1 : 2 +Atom type 2 (valence electrons) : O 6 +Pseudopotential : O.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 6.00 6.00 6.00 +Number of atoms of type 2 : 1 +Estimated total memory usage : 459.21 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -5.6924785350E+00 1.185E-01 23.717 +2 -5.7036358152E+00 4.254E-02 10.081 +3 -5.7038478905E+00 2.571E-02 9.606 +4 -5.7038909452E+00 2.894E-03 9.308 +5 -5.7038920065E+00 1.508E-03 8.783 +6 -5.7038924407E+00 2.697E-04 8.072 +7 -5.7038924384E+00 1.109E-04 8.491 +8 -5.7038923574E+00 2.276E-05 7.342 +9 -5.7038924027E+00 1.316E-05 7.053 +10 -5.7038923602E+00 1.701E-06 7.117 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -5.7038923602E+00 (Ha/atom) +Total free energy : -1.7111677081E+01 (Ha) +Band structure energy : -4.2864746445E+00 (Ha) +Exchange correlation energy : -4.1163788926E+00 (Ha) +Self and correction energy : -3.5340915938E+01 (Ha) +Entropy*kb*T : -1.3804473887E-06 (Ha) +Fermi level : -9.4697283635E-02 (Ha) +Average force : 1.4173736068E-02 (Ha/Bohr) +Maximum force : 1.7708485851E-02 (Ha/Bohr) +Time for force calculation : 0.919 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 116.344 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/H2O_wire/H2O_wire.refstatic b/tests/benchmarks/H2O_wire/H2O_wire.refstatic new file mode 100644 index 00000000..541aaafc --- /dev/null +++ b/tests/benchmarks/H2O_wire/H2O_wire.refstatic @@ -0,0 +1,11 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Cartesian coordinates of atoms (Bohr): + 7.3691265031 7.0000000000 4.4305226766 + 7.3691265031 7.0000000000 1.5694773234 + 6.2617469938 7.0000000000 3.0000000000 +Atomic forces (Ha/Bohr): + 0.0088542357 -0.0000000358 0.0086901547 + 0.0088542502 -0.0000000355 -0.0086903148 + -0.0177084858 0.0000000713 0.0000001601 diff --git a/tests/benchmarks/H2O_wire/O.psp8 b/tests/benchmarks/H2O_wire/O.psp8 new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/tests/benchmarks/H2O_wire/O.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 1.29195 1.47310 + 8.0000 6.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 9.8039458648062E+00 1.3940968705798E+00 + 1 0.0000000000000E+00 2.8163213983134E-09 -9.8156246741699E-09 + 2 1.0000000000000E-02 8.9663020185480E-02 -6.4027817020632E-03 + 3 2.0000000000000E-02 1.7918092483447E-01 -1.3049427776932E-02 + 4 3.0000000000000E-02 2.6840691548778E-01 -2.0176041044928E-02 + 5 4.0000000000000E-02 3.5719087019612E-01 -2.8003350708319E-02 + 6 5.0000000000000E-02 4.4537778693024E-01 -3.6729396702763E-02 + 7 6.0000000000000E-02 5.3280635113698E-01 -4.6522652323702E-02 + 8 7.0000000000000E-02 6.1930766545706E-01 -5.7515719480801E-02 + 9 8.0000000000000E-02 7.0470417680425E-01 -6.9799721117865E-02 + 10 9.0000000000000E-02 7.8880883257007E-01 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0.0000000000000E+00 + 592 5.9100000000000E+00 4.7877400296114E-05 4.7882431980761E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 4.6925121786300E-05 4.6930058797768E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/benchmarks/MoS2/Mo.psp8 b/tests/benchmarks/MoS2/Mo.psp8 new file mode 100644 index 00000000..0d609fc5 --- /dev/null +++ b/tests/benchmarks/MoS2/Mo.psp8 @@ -0,0 +1,3074 @@ +Mo ONCVPSP-3.3.1 r_core= 2.31752 2.51934 2.58017 + 42.0000 14.0000 190405 zatom,zion,pspd + 8 2 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 5.5195248559216E+00 1.0407691654684E+00 + 1 0.0000000000000E+00 6.8897110239163E-12 -1.6247392320423E-11 + 2 1.0000000000000E-02 4.9406508862820E-02 -7.9939640042066E-03 + 3 2.0000000000000E-02 9.8756049946721E-02 -1.5965627767864E-02 + 4 3.0000000000000E-02 1.4799169288478E-01 -2.3892634520195E-02 + 5 4.0000000000000E-02 1.9705658235331E-01 -3.1752515121594E-02 + 6 5.0000000000000E-02 2.4589397613993E-01 -3.9522633604169E-02 + 7 6.0000000000000E-02 2.9444728386239E-01 -4.7180134770769E-02 + 8 7.0000000000000E-02 3.4266010654710E-01 -5.4701894519544E-02 + 9 8.0000000000000E-02 3.9047627726922E-01 -6.2064473544883E-02 + 10 9.0000000000000E-02 4.3783990304779E-01 -6.9244075045378E-02 + 11 1.0000000000000E-01 4.8469540817905E-01 -7.6216507045449E-02 + 12 1.1000000000000E-01 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(Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite E. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM ANE REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Mo 42.00 6 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 + 5 0 2.00 + 4 2 4.00 +# +# PSEUEOPOTENTIAL ANE OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.31752 -2.46642 5 8 6.14340 + 1 2.51934 -1.51211 5 8 5.89847 + 2 2.58017 -0.21310 5 8 5.73514 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.54485 0.00000 +# +# VANEERBILT-KLEINMAN-BYLANEER PROJECTORs +# l, nproj, debl + 0 2 2.27970 + 1 2 1.55891 + 2 2 1.36726 +# +# MOEEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG EERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRIE +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +ENE_PSP diff --git a/tests/benchmarks/MoS2/MoS2.inpt b/tests/benchmarks/MoS2/MoS2.inpt new file mode 100644 index 00000000..be7c8028 --- /dev/null +++ b/tests/benchmarks/MoS2/MoS2.inpt @@ -0,0 +1,16 @@ +LATVEC: + 0.5 0.8660254038 0.0 +-0.5 0.8660254038 0.0 + 0.0 0.0 1.0 +CELL: 10.22 10.22 24.000 +FD_GRID: 51 51 120 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +ELEC_TEMP_TYPE: gaussian +TOL_SCF: 1e-6 +MIXING_VARIABLE: density +MIXING_PRECOND: none +NSTATES: 35 +KPOINT_GRID: 2 2 1 +CALC_STRESS: 1 diff --git a/tests/benchmarks/MoS2/MoS2.ion b/tests/benchmarks/MoS2/MoS2.ion new file mode 100644 index 00000000..ba0d9f20 --- /dev/null +++ b/tests/benchmarks/MoS2/MoS2.ion @@ -0,0 +1,29 @@ +#========================= +# 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: Mo # atom type +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: Mo.psp8 #pseudopotential +COORD_FRAC: # coordinates follows +0.3333333333 0.33333333333 0.500000 + +ATOM_TYPE: S # atom type +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: S.psp8 # pseudopotnetial +COORD_FRAC: # coordinates follows +0.66666666667 0.666666666667 0.623 # Triplet giving the REDUCED coordinate of atom 2. +0.66666666667 0.666666666667 0.377 + diff --git a/tests/benchmarks/MoS2/MoS2.refout b/tests/benchmarks/MoS2/MoS2.refout new file mode 100644 index 00000000..ab2cff96 --- /dev/null +++ b/tests/benchmarks/MoS2/MoS2.refout @@ -0,0 +1,125 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 22:00:07 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 10.220000 10.220000 24.000000 +LATVEC: +0.500000000000000 0.866025403800000 0.000000000000000 +-0.500000000000000 0.866025403800000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 51 51 120 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 2 2 1 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 35 +NSTATES: 35 +EXCHANGE_CORRELATION: LDA_PZ +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: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: MoS2.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing in x-direction : 0.200392 (Bohr) +Mesh spacing in y-direction : 0.200392 (Bohr) +Mesh spacing in z direction : 0.200000 (Bohr) +Number of symmetry adapted k-points: 2 +Output printed to : MoS2.out +Total number of atom types : 2 +Total number of atoms : 3 +Total number of electrons : 26 +Atom type 1 (valence electrons) : Mo 14 +Pseudopotential : Mo.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 7.82 7.82 7.80 +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : S 6 +Pseudopotential : S.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 7.82 7.82 7.80 +Number of atoms of type 2 : 2 +Estimated total memory usage : 2.15 GB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.9575925241E+01 1.284E-01 695.594 +2 -2.9854708899E+01 3.302E-01 256.310 +3 -2.9583746548E+01 1.203E-01 253.874 +4 -2.9576270671E+01 7.772E-02 252.480 +5 -2.9576289350E+01 8.039E-02 252.894 +6 -2.9573067054E+01 3.082E-02 253.975 +7 -2.9572684458E+01 3.853E-02 252.584 +8 -2.9572247344E+01 2.950E-02 251.227 +9 -2.9572171358E+01 2.679E-02 246.426 +10 -2.9571847538E+01 1.510E-02 253.240 +11 -2.9571822971E+01 1.200E-02 250.801 +12 -2.9571747198E+01 2.753E-03 250.884 +13 -2.9571744053E+01 4.338E-04 244.344 +14 -2.9571744093E+01 3.335E-04 238.698 +15 -2.9571744077E+01 1.776E-04 238.746 +16 -2.9571744068E+01 8.232E-05 235.724 +17 -2.9571744031E+01 2.872E-05 234.951 +18 -2.9571744034E+01 8.787E-06 233.757 +19 -2.9571744046E+01 7.403E-06 232.466 +20 -2.9571743971E+01 1.479E-06 228.673 +21 -2.9571743955E+01 1.930E-06 217.265 +22 -2.9571744020E+01 4.671E-07 212.046 +Total number of SCF: 22 +==================================================================== + Energy +==================================================================== +Free energy per atom : -2.9571744020E+01 (Ha/atom) +Total free energy : -8.8715232061E+01 (Ha) +Band structure energy : -1.7821037540E+01 (Ha) +Exchange correlation energy : -1.1589060963E+01 (Ha) +Self and correction energy : -1.8067570912E+02 (Ha) +Entropy*kb*T : -1.1401927884E-02 (Ha) +Fermi level : -1.2688290914E-01 (Ha) +Average force : 2.9355423507E-02 (Ha/Bohr) +Maximum force : 4.3340690239E-02 (Ha/Bohr) +Time for force calculation : 8.179 (sec) +Stress (GPa): + 5.8681487730 0.0001021222 -0.0000011448 + 0.0000997765 6.2952003775 0.0000026070 + -0.0000011448 0.0000026070 3.4692902676 +Pressure : -5.2108798061E+00 (GPa) +Maximum stress : 6.2952003775E+00 (GPa) +Time for stress calculation : 22.348 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 6077.586 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/MoS2/MoS2.refstatic b/tests/benchmarks/MoS2/MoS2.refstatic new file mode 100644 index 00000000..b28af853 --- /dev/null +++ b/tests/benchmarks/MoS2/MoS2.refstatic @@ -0,0 +1,11 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of atoms: + 0.3333333333 0.3333333333 0.5000000000 + 0.6666666667 0.6666666667 0.6230000000 + 0.6666666667 0.6666666667 0.3770000000 +Atomic forces (Ha/Bohr): + -0.0000013501 -0.0013849389 -0.0000000501 + 0.0000006457 0.0006924891 -0.0433351082 + 0.0000007045 0.0006924498 0.0433351583 diff --git a/tests/benchmarks/MoS2/S.psp8 b/tests/benchmarks/MoS2/S.psp8 new file mode 100644 index 00000000..0f95bebe --- /dev/null +++ b/tests/benchmarks/MoS2/S.psp8 @@ -0,0 +1,2466 @@ +S ONCVPSP-3.3.1 r_core= 2.12945 1.52480 + 16.0000 6.0000 190612 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 8.9827180675077E+00 6.8073132435381E-01 + 1 0.0000000000000E+00 5.0211279578605E-11 -1.0112191639600E-10 + 2 1.0000000000000E-02 3.8571270772228E-02 -2.5601896224017E-02 + 3 2.0000000000000E-02 7.7137735246377E-02 -5.1174909334600E-02 + 4 3.0000000000000E-02 1.1569434713513E-01 -7.6689870995762E-02 + 5 4.0000000000000E-02 1.5423558212077E-01 -1.0211704576336E-01 + 6 5.0000000000000E-02 1.9275520369743E-01 -1.2742585584769E-01 + 7 6.0000000000000E-02 2.3124603480671E-01 -1.5258461578424E-01 + 8 7.0000000000000E-02 2.6969973713842E-01 -1.7756028019591E-01 + 9 8.0000000000000E-02 3.0810659991849E-01 -2.0231820772890E-01 + 10 9.0000000000000E-02 3.4645533994306E-01 -2.2682194411861E-01 + 11 1.0000000000000E-01 3.8473291454460E-01 -2.5103302719340E-01 + 12 1.1000000000000E-01 4.2292434909029E-01 -2.7491081645224E-01 + 13 1.2000000000000E-01 4.6101258051733E-01 -2.9841234965977E-01 + 14 1.3000000000000E-01 4.9897831830372E-01 -3.2149222868902E-01 + 15 1.4000000000000E-01 5.3679992415785E-01 -3.4410253661019E-01 + 16 1.5000000000000E-01 5.7445331158556E-01 -3.6619278777428E-01 + 17 1.6000000000000E-01 6.1191186636144E-01 -3.8770991237527E-01 + 18 1.7000000000000E-01 6.4914638879102E-01 -4.0859827669466E-01 + 19 1.8000000000000E-01 6.8612505850464E-01 -4.2879973994067E-01 + 20 1.9000000000000E-01 7.2281342237207E-01 -4.4825374829132E-01 + 21 2.0000000000000E-01 7.5917440597043E-01 -4.6689746644023E-01 + 22 2.1000000000000E-01 7.9516834887800E-01 -4.8466594662569E-01 + 23 2.2000000000000E-01 8.3075306390351E-01 -5.0149233480192E-01 + 24 2.3000000000000E-01 8.6588392019613E-01 -5.1730811328722E-01 + 25 2.4000000000000E-01 9.0051395001560E-01 -5.3204337889907E-01 + 26 2.5000000000000E-01 9.3459397877731E-01 -5.4562715526446E-01 + 27 2.6000000000000E-01 9.6807277782297E-01 -5.5798773767585E-01 + 28 2.7000000000000E-01 1.0008972392061E+00 -5.6905306855234E-01 + 29 2.8000000000000E-01 1.0330125716233E+00 -5.7875114126379E-01 + 30 2.9000000000000E-01 1.0643625164694E+00 -5.8701042978486E-01 + 31 3.0000000000000E-01 1.0948895828430E+00 -5.9376034136876E-01 + 32 3.1000000000000E-01 1.1245353001921E+00 -5.9893168916908E-01 + 33 3.2000000000000E-01 1.1532404871476E+00 -6.0245718149417E-01 + 34 3.3000000000000E-01 1.1809455349718E+00 -6.0427192415479E-01 + 35 3.4000000000000E-01 1.2075907039266E+00 -6.0431393216323E-01 + 36 3.5000000000000E-01 1.2331164307602E+00 -6.0252464686411E-01 + 37 3.6000000000000E-01 1.2574636454122E+00 -5.9884945442345E-01 + 38 3.7000000000000E-01 1.2805740949509E+00 -5.9323820147694E-01 + 39 3.8000000000000E-01 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4.8104571985279E-04 4.8107413658993E-04 1.2181533144877E-17 + 591 5.9000000000000E+00 4.7259090560113E-04 4.7261884279122E-04 1.3970913336807E-17 + 592 5.9100000000000E+00 4.6428656901762E-04 4.6431403490746E-04 1.3164067230512E-17 + 593 5.9200000000000E+00 4.5612999461272E-04 4.5615699730412E-04 1.0169931843268E-17 + 594 5.9300000000000E+00 4.4811851665596E-04 4.4814506410839E-04 5.6312680733165E-18 + 595 5.9400000000000E+00 4.4024951824861E-04 4.4027561828172E-04 3.3804499231341E-19 + 596 5.9500000000000E+00 4.3252043037276E-04 4.3254609066890E-04 -5.6503348189094E-19 + 597 5.9600000000000E+00 4.2492873112880E-04 4.2495395923553E-04 -1.1819462887183E-18 + 598 5.9700000000000E+00 4.1747194473096E-04 4.1749674806345E-04 -1.4867795723224E-18 + 599 5.9800000000000E+00 4.1014764068781E-04 4.1017202653120E-04 -1.4662467662983E-18 + 600 5.9900000000000E+00 4.0295343295967E-04 4.0297740847145E-04 -1.1509164736688E-18 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + S 16.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.12945 -0.63518 5 8 6.75573 + 1 1.52480 -0.26136 5 8 8.63513 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.95758 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.22534 + 1 2 1.65602 +# +# 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/benchmarks/Na_BCC/Na.psp8 b/tests/benchmarks/Na_BCC/Na.psp8 new file mode 100644 index 00000000..a9437fe0 --- /dev/null +++ b/tests/benchmarks/Na_BCC/Na.psp8 @@ -0,0 +1,2465 @@ +Na ONCVPSP-4.0.1 r_core= 1.46243 2.30420 + 11.0000 9.0000 190816 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 2.7672447051115E+00 -1.1474610868939E+00 + 1 0.0000000000000E+00 -1.2216473388449E-09 1.6226850418910E-10 + 2 1.0000000000000E-02 1.3096871982765E-01 2.2741145793643E-02 + 3 2.0000000000000E-02 2.6124438765417E-01 4.5560039225227E-02 + 4 3.0000000000000E-02 3.9013841962354E-01 6.8533670619033E-02 + 5 4.0000000000000E-02 5.1697113392207E-01 9.1737521335951E-02 + 6 5.0000000000000E-02 6.4107611649413E-01 1.1524482341035E-01 + 7 6.0000000000000E-02 7.6180448526736E-01 1.3912583601389E-01 + 8 7.0000000000000E-02 8.7852902050703E-01 1.6344714416407E-01 + 9 8.0000000000000E-02 9.9064813014078E-01 1.8827098493291E-01 + 10 9.0000000000000E-02 1.0975896203961E+00 2.1365460621050E-01 + 11 1.0000000000000E-01 1.1988142438566E+00 2.3964966284071E-01 + 12 1.1000000000000E-01 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0.0000000000000E+00 + 599 5.9800000000000E+00 2.6152343960598E-03 2.6152101516247E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 2.5907061784792E-03 2.5906820169277E-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 + Na 11.00 1 3 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.46091 -2.08564 5 8 11.34970 + 1 2.29870 -1.05371 5 8 6.70750 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.31220 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.98480 + 1 2 1.02640 +# +# 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/benchmarks/Na_BCC/Na_bcc.inpt b/tests/benchmarks/Na_BCC/Na_bcc.inpt new file mode 100644 index 00000000..c7230e9b --- /dev/null +++ b/tests/benchmarks/Na_BCC/Na_bcc.inpt @@ -0,0 +1,25 @@ +# Test: Na BCC, lattice const 4.23 A = 7.99 Bohr # +CELL: 7.99 7.99 7.99 +FD_GRID: 40 40 40 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +EXCHANGE_CORRELATION: LDA_PZ +TOL_SCF: 1e-6 +TOL_PSEUDOCHARGE: 1e-8 +TOL_POISSON: 1e-8 +NSTATES: 50 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +ELEC_TEMP_TYPE: fd +ELEC_TEMP: 10000 # 10000 K +KPOINT_GRID: 2 2 2 + +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_TEMP: 10000 +ION_ELEC_EQT: 1 + diff --git a/tests/benchmarks/Na_BCC/Na_bcc.ion b/tests/benchmarks/Na_BCC/Na_bcc.ion new file mode 100644 index 00000000..ce229282 --- /dev/null +++ b/tests/benchmarks/Na_BCC/Na_bcc.ion @@ -0,0 +1,24 @@ +#========================= +# 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: Na # atom type +PSEUDO_POT: Na.psp8 +N_TYPE_ATOM: 2 # number of atoms of this type +COORD: # coordinates follows + 7.875166039091483 7.298203986669037 7.501142441081245 + 4.299908960218161 3.721446348264736 3.430833877349852 + + diff --git a/tests/benchmarks/Na_BCC/Na_bcc.refaimd b/tests/benchmarks/Na_BCC/Na_bcc.refaimd new file mode 100644 index 00000000..8e83c5bc --- /dev/null +++ b/tests/benchmarks/Na_BCC/Na_bcc.refaimd @@ -0,0 +1,130 @@ +:MDSTEP: 1 +:R: + 7.8751660391E+00 7.2982039867E+00 7.5011424411E+00 + 4.2999089602E+00 3.7214463483E+00 3.4308338773E+00 +:V: + 1.8498423987E-04 -8.1163493373E-04 6.6371830427E-04 + -1.8498423987E-04 8.1163493373E-04 -6.6371830427E-04 +:F: + 2.4544639528E-03 2.4445079481E-03 -4.6431776848E-04 + -2.4544639528E-03 -2.4445079481E-03 4.6431776848E-04 +:TEL: 1.0000000000E+04 +:TIO: 1.0000000000E+04 +:TE: -4.2499740691E+01 +:MDSTEP: 2 +:R: + 7.8828635913E+00 7.2646997306E+00 7.5285719992E+00 + 4.2922114080E+00 3.7549506044E+00 3.4034043192E+00 +:V: + 1.8738495257E-04 -8.0903469167E-04 6.6308866813E-04 + -1.8738495257E-04 8.0903469167E-04 -6.6308866813E-04 +:F: + 2.4127451006E-03 2.8272272738E-03 -8.1220762070E-04 + -2.4127451006E-03 -2.8272272738E-03 8.1220762070E-04 +:TEL: 9.9633381978E+03 +:TIO: 9.9633381978E+03 +:TE: -4.2499741527E+01 +:MDSTEP: 3 +:R: + 7.8906595417E+00 7.2313107762E+00 7.5559684334E+00 + 4.2844154577E+00 3.7883395587E+00 3.3760078850E+00 +:V: + 1.8974498166E-04 -8.0605874220E-04 6.6211073156E-04 + -1.8974498166E-04 8.0605874220E-04 -6.6211073156E-04 +:F: + 2.3719819460E-03 3.2062178129E-03 -1.1704626711E-03 + -2.3719819460E-03 -3.2062178129E-03 1.1704626711E-03 +:TEL: 9.9173532428E+03 +:TIO: 9.9173532428E+03 +:TE: -4.2499626135E+01 +:MDSTEP: 4 +:R: + 7.8985522276E+00 7.1980525798E+00 7.5833171331E+00 + 4.2765227717E+00 3.8215977551E+00 3.3486591853E+00 +:V: + 1.9206562121E-04 -8.0270833543E-04 6.6077439440E-04 + -1.9206562121E-04 8.0270833543E-04 -6.6077439440E-04 +:F: + 2.3328866547E-03 3.5864026235E-03 -1.5388295813E-03 + -2.3328866547E-03 -3.5864026235E-03 1.5388295813E-03 +:TEL: 9.8620215993E+03 +:TIO: 9.8620215993E+03 +:TE: -4.2499481140E+01 +:MDSTEP: 5 +:R: + 7.9065400548E+00 7.1649406463E+00 7.6106030753E+00 + 4.2685349446E+00 3.8547096887E+00 3.3213732431E+00 +:V: + 1.9435044840E-04 -7.9898470335E-04 6.5906732710E-04 + -1.9435044840E-04 7.9898470335E-04 -6.5906732710E-04 +:F: + 2.2993759339E-03 3.9628954629E-03 -1.9220815926E-03 + -2.2993759339E-03 -3.9628954629E-03 1.9220815926E-03 +:TEL: 9.7973164444E+03 +:TIO: 9.7973164444E+03 +:TE: -4.2499306837E+01 +:MDSTEP: 6 +:R: + 7.9146216565E+00 7.1319903300E+00 7.6378106300E+00 + 4.2604533428E+00 3.8876600050E+00 3.2941656885E+00 +:V: + 1.9660197811E-04 -7.9489102947E-04 6.5697908112E-04 + -1.9660197811E-04 7.9489102947E-04 -6.5697908112E-04 +:F: + 2.2653792668E-03 4.3366260015E-03 -2.3116319031E-03 + -2.2653792668E-03 -4.3366260015E-03 2.3116319031E-03 +:TEL: 9.7232727638E+03 +:TIO: 9.7232727638E+03 +:TE: -4.2499105092E+01 +:MDSTEP: 7 +:R: + 7.9227956463E+00 7.0992168726E+00 7.6649239102E+00 + 4.2522793530E+00 3.9204334623E+00 3.2670524082E+00 +:V: + 1.9882068266E-04 -7.9042921099E-04 6.5450004129E-04 + -1.9882068266E-04 7.9042921099E-04 -6.5450004129E-04 +:F: + 2.2328261498E-03 4.7092724511E-03 -2.7143777114E-03 + -2.2328261498E-03 -4.7092724511E-03 2.7143777114E-03 +:TEL: 9.6399259864E+03 +:TIO: 9.6399259864E+03 +:TE: -4.2498877729E+01 +:MDSTEP: 8 +:R: + 7.9310606966E+00 7.0666354718E+00 7.6919264911E+00 + 4.2440143027E+00 3.9530148632E+00 3.2400498273E+00 +:V: + 2.0100522824E-04 -7.8559931446E-04 6.5161732137E-04 + -2.0100522824E-04 7.8559931446E-04 -6.5161732137E-04 +:F: + 2.1961253092E-03 5.0828680925E-03 -3.1300536023E-03 + -2.1961253092E-03 -5.0828680925E-03 3.1300536023E-03 +:TEL: 9.5472585180E+03 +:TIO: 9.5472585180E+03 +:TE: -4.2498626276E+01 +:MDSTEP: 9 +:R: + 7.9394153107E+00 7.0342613635E+00 7.7188014202E+00 + 4.2356596886E+00 3.9853889714E+00 3.2131748983E+00 +:V: + 2.0315298259E-04 -7.8039753172E-04 6.4831664783E-04 + -2.0315298259E-04 7.8039753172E-04 -6.4831664783E-04 +:F: + 2.1582355680E-03 5.4632351833E-03 -3.5617376196E-03 + -2.1582355680E-03 -5.4632351833E-03 3.5617376196E-03 +:TEL: 9.4451969581E+03 +:TIO: 9.4451969581E+03 +:TE: -4.2498350294E+01 +:MDSTEP: 10 +:R: + 7.9478579432E+00 7.0021100603E+00 7.7455310922E+00 + 4.2272170561E+00 4.0175402746E+00 3.1864452262E+00 +:V: + 2.0526179022E-04 -7.7482075072E-04 6.4458340831E-04 + -2.0526179022E-04 7.7482075072E-04 -6.4458340831E-04 +:F: + 2.1171646398E-03 5.8431402019E-03 -4.0070385917E-03 + -2.1171646398E-03 -5.8431402019E-03 4.0070385917E-03 +:TEL: 9.3336959995E+03 +:TIO: 9.3336959995E+03 +:TE: -4.2498050915E+01 diff --git a/tests/benchmarks/Na_BCC/Na_bcc.refout b/tests/benchmarks/Na_BCC/Na_bcc.refout new file mode 100644 index 00000000..9462e505 --- /dev/null +++ b/tests/benchmarks/Na_BCC/Na_bcc.refout @@ -0,0 +1,336 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 16-Dec-2019 Start time: 21:59:56 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 7.990000 7.990000 7.990000 +FD_GRID: 40 40 40 +FD_ORDER: 12 +BOUNDARY_CONDITION: 2 +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0 0 0 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.031668105 +CHEB_DEGREE: 35 +NSTATES: 50 +EXCHANGE_CORRELATION: LDA_PZ +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MD_FLAG: 1 +MD_METHOD: NVE +MD_TIMESTEP: 1.00 +MD_NSTEP: 10 +ION_ELEC_EQT: 1 +ION_TEMP: 10000.000000 +TOL_SCF: 1.00E-06 +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: Na_bcc.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.199750 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : Na_bcc.out +Total number of atom types : 1 +Total number of atoms : 2 +Total number of electrons : 18 +Atom type 1 (valence electrons) : Na 9 +Pseudopotential : Na.psp8 +lloc : 4 +Atomic mass : 22.989769280000001 +Pseudocharge radii of atom type 1 : 6.79 6.79 6.79 +Number of atoms of type 1 : 2 +Estimated total memory usage : 961.91 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2520557491E+01 4.477E-02 239.129 +2 -4.2522695638E+01 2.314E-02 78.304 +3 -4.2523485330E+01 2.248E-03 78.097 +4 -4.2523491556E+01 3.946E-04 78.007 +5 -4.2523491765E+01 8.986E-05 77.827 +6 -4.2523491767E+01 1.096E-05 78.240 +7 -4.2523491771E+01 2.426E-06 77.652 +8 -4.2523491770E+01 6.916E-07 77.700 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2523491770E+01 (Ha/atom) +Total free energy : -8.5046983539E+01 (Ha) +Band structure energy : -1.8676980071E+01 (Ha) +Exchange correlation energy : -1.2142438522E+01 (Ha) +Self and correction energy : -9.4228273054E+01 (Ha) +Entropy*kb*T : -6.3655333231E-02 (Ha) +Fermi level : 3.5134348993E-03 (Ha) +Average force : 3.4950827450E-03 (Ha/Bohr) +Maximum force : 3.4950827450E-03 (Ha/Bohr) +Time for force calculation : 3.363 (sec) +Relax time : 867.517 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2505087566E+01 1.132E-01 80.009 +2 -4.2517983988E+01 6.038E-02 80.010 +3 -4.2523393093E+01 2.811E-03 77.052 +4 -4.2523404707E+01 7.524E-04 78.062 +5 -4.2523405517E+01 1.352E-04 77.762 +6 -4.2523405540E+01 2.399E-05 77.437 +7 -4.2523405547E+01 2.219E-06 77.651 +8 -4.2523405544E+01 1.066E-06 78.024 +9 -4.2523405530E+01 1.525E-07 77.279 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2523405530E+01 (Ha/atom) +Total free energy : -8.5046811059E+01 (Ha) +Band structure energy : -1.8678396294E+01 (Ha) +Exchange correlation energy : -1.2142561152E+01 (Ha) +Self and correction energy : -9.4228274831E+01 (Ha) +Entropy*kb*T : -6.3654958354E-02 (Ha) +Fermi level : 3.5057444963E-03 (Ha) +Average force : 3.8045018330E-03 (Ha/Bohr) +Maximum force : 3.8045018330E-03 (Ha/Bohr) +Time for force calculation : 3.258 (sec) +Relax time : 704.047 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2504916675E+01 1.130E-01 78.472 +2 -4.2517783584E+01 6.021E-02 78.472 +3 -4.2523168279E+01 2.877E-03 77.277 +4 -4.2523180232E+01 7.455E-04 76.716 +5 -4.2523180901E+01 1.392E-04 77.183 +6 -4.2523180924E+01 2.622E-05 77.079 +7 -4.2523180932E+01 2.132E-06 76.516 +8 -4.2523180928E+01 1.009E-06 76.874 +9 -4.2523180919E+01 1.654E-07 77.028 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2523180919E+01 (Ha/atom) +Total free energy : -8.5046361838E+01 (Ha) +Band structure energy : -1.8680507681E+01 (Ha) +Exchange correlation energy : -1.2142708925E+01 (Ha) +Self and correction energy : -9.4228277130E+01 (Ha) +Entropy*kb*T : -6.3070103866E-02 (Ha) +Fermi level : 3.5799819651E-03 (Ha) +Average force : 4.1564544843E-03 (Ha/Bohr) +Maximum force : 4.1564544843E-03 (Ha/Bohr) +Time for force calculation : 3.259 (sec) +Relax time : 697.850 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2522904116E+01 2.695E-03 78.028 +2 -4.2522904497E+01 1.888E-03 78.029 +3 -4.2522904512E+01 6.194E-06 76.719 +4 -4.2522904506E+01 4.026E-06 76.483 +5 -4.2522904505E+01 8.435E-07 76.210 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2522904505E+01 (Ha/atom) +Total free energy : -8.5045809010E+01 (Ha) +Band structure energy : -1.8683068398E+01 (Ha) +Exchange correlation energy : -1.2142884471E+01 (Ha) +Self and correction energy : -9.4228277163E+01 (Ha) +Entropy*kb*T : -6.2338681620E-02 (Ha) +Fermi level : 3.6735795207E-03 (Ha) +Average force : 4.5467175414E-03 (Ha/Bohr) +Maximum force : 4.5467175414E-03 (Ha/Bohr) +Time for force calculation : 3.230 (sec) +Relax time : 388.228 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2522576125E+01 2.708E-03 78.076 +2 -4.2522576504E+01 1.897E-03 78.077 +3 -4.2522576522E+01 2.270E-05 76.480 +4 -4.2522576527E+01 8.692E-06 76.921 +5 -4.2522576526E+01 1.588E-06 76.815 +6 -4.2522576521E+01 1.002E-07 75.969 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2522576521E+01 (Ha/atom) +Total free energy : -8.5045153042E+01 (Ha) +Band structure energy : -1.8686103404E+01 (Ha) +Exchange correlation energy : -1.2143088750E+01 (Ha) +Self and correction energy : -9.4228274737E+01 (Ha) +Entropy*kb*T : -6.1461785363E-02 (Ha) +Fermi level : 3.7865411036E-03 (Ha) +Average force : 4.9685076013E-03 (Ha/Bohr) +Maximum force : 4.9685076013E-03 (Ha/Bohr) +Time for force calculation : 3.224 (sec) +Relax time : 465.160 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2522198515E+01 2.708E-03 77.890 +2 -4.2522198891E+01 1.897E-03 77.891 +3 -4.2522198909E+01 1.856E-05 76.169 +4 -4.2522198909E+01 7.720E-06 76.907 +5 -4.2522198909E+01 1.440E-06 76.450 +6 -4.2522198914E+01 1.444E-07 76.216 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2522198914E+01 (Ha/atom) +Total free energy : -8.5044397828E+01 (Ha) +Band structure energy : -1.8689599865E+01 (Ha) +Exchange correlation energy : -1.2143318581E+01 (Ha) +Self and correction energy : -9.4228272029E+01 (Ha) +Entropy*kb*T : -6.0440786028E-02 (Ha) +Fermi level : 3.9189635745E-03 (Ha) +Average force : 5.4112762224E-03 (Ha/Bohr) +Maximum force : 5.4112762224E-03 (Ha/Bohr) +Time for force calculation : 3.250 (sec) +Relax time : 464.069 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2521773206E+01 2.738E-03 78.139 +2 -4.2521773581E+01 1.918E-03 78.140 +3 -4.2521773596E+01 1.542E-05 76.754 +4 -4.2521773588E+01 7.189E-06 76.076 +5 -4.2521773580E+01 1.243E-06 76.688 +6 -4.2521773594E+01 1.240E-07 76.508 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2521773594E+01 (Ha/atom) +Total free energy : -8.5043547187E+01 (Ha) +Band structure energy : -1.8693570327E+01 (Ha) +Exchange correlation energy : -1.2143574119E+01 (Ha) +Self and correction energy : -9.4228271222E+01 (Ha) +Entropy*kb*T : -5.9278385678E-02 (Ha) +Fermi level : 4.0707785534E-03 (Ha) +Average force : 5.8762748399E-03 (Ha/Bohr) +Maximum force : 5.8762748399E-03 (Ha/Bohr) +Time for force calculation : 3.230 (sec) +Relax time : 464.614 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2521301657E+01 2.731E-03 77.887 +2 -4.2521302027E+01 1.913E-03 77.888 +3 -4.2521302035E+01 1.518E-05 76.477 +4 -4.2521302040E+01 7.353E-06 76.270 +5 -4.2521302047E+01 1.205E-06 76.446 +6 -4.2521302045E+01 1.216E-07 76.606 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2521302045E+01 (Ha/atom) +Total free energy : -8.5042604091E+01 (Ha) +Band structure energy : -1.8698024378E+01 (Ha) +Exchange correlation energy : -1.2143854462E+01 (Ha) +Self and correction energy : -9.4228273021E+01 (Ha) +Entropy*kb*T : -5.7977681305E-02 (Ha) +Fermi level : 4.2418367507E-03 (Ha) +Average force : 6.3604834701E-03 (Ha/Bohr) +Maximum force : 6.3604834701E-03 (Ha/Bohr) +Time for force calculation : 3.256 (sec) +Relax time : 464.409 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2520783283E+01 2.686E-03 78.150 +2 -4.2520783647E+01 1.881E-03 78.150 +3 -4.2520783656E+01 1.289E-05 76.797 +4 -4.2520783667E+01 6.768E-06 76.687 +5 -4.2520783668E+01 1.214E-06 76.961 +6 -4.2520783656E+01 1.115E-07 76.825 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2520783656E+01 (Ha/atom) +Total free energy : -8.5041567311E+01 (Ha) +Band structure energy : -1.8702974465E+01 (Ha) +Exchange correlation energy : -1.2144158758E+01 (Ha) +Self and correction energy : -9.4228275373E+01 (Ha) +Entropy*kb*T : -5.6541375149E-02 (Ha) +Fermi level : 4.4320631446E-03 (Ha) +Average force : 6.8695628904E-03 (Ha/Bohr) +Maximum force : 6.8695628904E-03 (Ha/Bohr) +Time for force calculation : 3.249 (sec) +Relax time : 466.451 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.2520219076E+01 2.749E-03 78.083 +2 -4.2520219441E+01 1.926E-03 78.084 +3 -4.2520219451E+01 1.119E-05 76.543 +4 -4.2520219449E+01 5.971E-06 76.476 +5 -4.2520219449E+01 1.228E-06 76.462 +6 -4.2520219450E+01 7.884E-08 76.453 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -4.2520219450E+01 (Ha/atom) +Total free energy : -8.5040438900E+01 (Ha) +Band structure energy : -1.8708431050E+01 (Ha) +Exchange correlation energy : -1.2144484171E+01 (Ha) +Self and correction energy : -9.4228276717E+01 (Ha) +Entropy*kb*T : -5.4971783162E-02 (Ha) +Fermi level : 4.6415442145E-03 (Ha) +Average force : 7.3946623862E-03 (Ha/Bohr) +Maximum force : 7.3946623862E-03 (Ha/Bohr) +Time for force calculation : 3.230 (sec) +Relax time : 464.838 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 5448.586 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/Na_BCC/Na_bcc.refrestart b/tests/benchmarks/Na_BCC/Na_bcc.refrestart new file mode 100644 index 00000000..79012897 --- /dev/null +++ b/tests/benchmarks/Na_BCC/Na_bcc.refrestart @@ -0,0 +1,9 @@ +:MDSTEP: 10 +:R: + 7.9478579432E+00 7.0021100603E+00 7.7455310922E+00 + 4.2272170561E+00 4.0175402746E+00 3.1864452262E+00 +:V: + 2.0526179022E-04 -7.7482075072E-04 6.4458340831E-04 + -2.0526179022E-04 7.7482075072E-04 -6.4458340831E-04 +:TEL: 9.3336959995E+03 +:TIO: 9.3336959995E+03 diff --git a/tests/benchmarks/O2/O.psp8 b/tests/benchmarks/O2/O.psp8 new file mode 100644 index 00000000..58f5aa79 --- /dev/null +++ b/tests/benchmarks/O2/O.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-3.3.1 r_core= 1.29195 1.47310 + 8.0000 6.0000 190128 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 9.8039458648062E+00 1.3940968705798E+00 + 1 0.0000000000000E+00 2.8163213983134E-09 -9.8156246741699E-09 + 2 1.0000000000000E-02 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5.6100000000000E+00 8.7725897557430E-05 8.7734819050322E-05 0.0000000000000E+00 + 563 5.6200000000000E+00 8.5964881370603E-05 8.5973633343213E-05 0.0000000000000E+00 + 564 5.6300000000000E+00 8.4239772013035E-05 8.4248357744648E-05 0.0000000000000E+00 + 565 5.6400000000000E+00 8.2549824340142E-05 8.2558247045243E-05 0.0000000000000E+00 + 566 5.6500000000000E+00 8.0894308981699E-05 8.0902571811281E-05 0.0000000000000E+00 + 567 5.6600000000000E+00 7.9272512000227E-05 7.9280618043080E-05 0.0000000000000E+00 + 568 5.6700000000000E+00 7.7683734557044E-05 7.7691686841015E-05 0.0000000000000E+00 + 569 5.6800000000000E+00 7.6127292569218E-05 7.6135094062439E-05 0.0000000000000E+00 + 570 5.6900000000000E+00 7.4602516441777E-05 7.4610170053878E-05 0.0000000000000E+00 + 571 5.7000000000000E+00 7.3108750706584E-05 7.3116259289871E-05 0.0000000000000E+00 + 572 5.7100000000000E+00 7.1645353729711E-05 7.1652720080326E-05 0.0000000000000E+00 + 573 5.7200000000000E+00 7.0211697413907E-05 7.0218924272960E-05 0.0000000000000E+00 + 574 5.7300000000000E+00 6.8807166906621E-05 6.8814256961300E-05 0.0000000000000E+00 + 575 5.7400000000000E+00 6.7431160312323E-05 6.7438116196978E-05 0.0000000000000E+00 + 576 5.7500000000000E+00 6.6083088406250E-05 6.6089912703463E-05 0.0000000000000E+00 + 577 5.7600000000000E+00 6.4762374399298E-05 6.4769069640919E-05 0.0000000000000E+00 + 578 5.7700000000000E+00 6.3468453628438E-05 6.3475022296613E-05 0.0000000000000E+00 + 579 5.7800000000000E+00 6.2200773309505E-05 6.2207217837667E-05 0.0000000000000E+00 + 580 5.7900000000000E+00 6.0958792281771E-05 6.0965115055628E-05 0.0000000000000E+00 + 581 5.8000000000000E+00 5.9741980758212E-05 5.9748184116696E-05 0.0000000000000E+00 + 582 5.8100000000000E+00 5.8549820077542E-05 5.8555906313755E-05 0.0000000000000E+00 + 583 5.8200000000000E+00 5.7381802465969E-05 5.7387773828099E-05 0.0000000000000E+00 + 584 5.8300000000000E+00 5.6237430827731E-05 5.6243289519954E-05 0.0000000000000E+00 + 585 5.8400000000000E+00 5.5116218484419E-05 5.5121966667781E-05 0.0000000000000E+00 + 586 5.8500000000000E+00 5.4017688962681E-05 5.4023328755962E-05 0.0000000000000E+00 + 587 5.8600000000000E+00 5.2941375775620E-05 5.2946909256178E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 5.1886822209025E-05 5.1892251413625E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 5.0853581108450E-05 5.0858908034079E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 4.9841214677044E-05 4.9846441281700E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 4.8849294294996E-05 4.8854422498474E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 4.7877400296114E-05 4.7882431980761E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 4.6925121786300E-05 4.6930058797768E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5992056456327E-05 4.5996900604303E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077810398747E-05 4.5082563457666E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181997925932E-05 4.4186661635686E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304241394230E-05 4.3308817460847E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444171054593E-05 4.2448661150919E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601424856796E-05 4.1605830623150E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775648295124E-05 4.0779971339947E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 1.29195 -0.87291 5 8 8.98916 + 1 1.47310 -0.33804 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 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/benchmarks/O2/O2.inpt b/tests/benchmarks/O2/O2.inpt new file mode 100644 index 00000000..7b7e6bac --- /dev/null +++ b/tests/benchmarks/O2/O2.inpt @@ -0,0 +1,13 @@ +# Test: Si8 +SPIN_TYP: 1 +CELL: 21 18 18 +FD_GRID: 105 90 90 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +EXCHANGE_CORRELATION: LDA_PW +ELEC_TEMP_TYPE: fermi-dirac +MIXING_VARIABLE: potential +TOL_SCF: 1e-6 +NSTATES: 10 + +RELAX_FLAG: 1 diff --git a/tests/benchmarks/O2/O2.ion b/tests/benchmarks/O2/O2.ion new file mode 100644 index 00000000..aed84942 --- /dev/null +++ b/tests/benchmarks/O2/O2.ion @@ -0,0 +1,26 @@ +#========================= +# 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: O # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: O.psp8 +#ATOMIC_MASS: +COORD: # coordinates follows +9 9 9 +12 9 9 +SPIN: +1 +1 diff --git a/tests/benchmarks/O2/O2.refgeopt b/tests/benchmarks/O2/O2.refgeopt new file mode 100644 index 00000000..7e590ab0 --- /dev/null +++ b/tests/benchmarks/O2/O2.refgeopt @@ -0,0 +1,49 @@ +:RELAXSTEP: 1 +:R: + 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 + 1.2000000000E+01 9.0000000000E+00 9.0000000000E+00 +:F: + 1.7327484585E-01 2.8808758798E-07 4.9384517938E-07 + -1.7327484585E-01 -2.8808758798E-07 -4.9384517938E-07 +:RELAXSTEP: 2 +:R: + 9.0035355339E+00 9.0000000059E+00 9.0000000101E+00 + 1.1996464466E+01 8.9999999941E+00 8.9999999899E+00 +:F: + 1.7337976166E-01 3.1877181075E-08 8.4318102997E-09 + -1.7337976166E-01 -3.1877181075E-08 -8.4318102997E-09 +:RELAXSTEP: 3 +:R: + 9.1449568901E+00 9.0000000319E+00 9.0000000170E+00 + 1.1855043110E+01 8.9999999681E+00 8.9999999830E+00 +:F: + 1.6032911283E-01 -2.2113154626E-07 -6.5542045273E-08 + -1.6032911283E-01 2.2113154626E-07 6.5542045273E-08 +:RELAXSTEP: 4 +:R: + 9.2863782464E+00 8.9999998368E+00 8.9999999591E+00 + 1.1713621754E+01 9.0000001632E+00 9.0000000409E+00 +:F: + 8.8091987995E-02 8.4271996445E-08 2.5353263705E-08 + -8.8091987995E-02 -8.4271996445E-08 -2.5353263705E-08 +:RELAXSTEP: 5 +:R: + 9.3726087577E+00 8.9999999193E+00 8.9999999840E+00 + 1.1627391242E+01 9.0000000807E+00 9.0000000160E+00 +:F: + -1.9381616251E-02 4.9057825281E-09 1.8128939497E-09 + 1.9381616251E-02 -4.9057825281E-09 -1.8128939497E-09 +:RELAXSTEP: 6 +:R: + 9.3570580865E+00 8.9999999122E+00 8.9999999819E+00 + 1.1642941914E+01 9.0000000878E+00 9.0000000181E+00 +:F: + 5.5383635764E-03 6.6758992697E-10 -1.6531493515E-10 + -5.5383635764E-03 -6.6758992697E-10 1.6531493515E-10 +:RELAXSTEP: 7 +:R: + 9.3605141595E+00 8.9999999142E+00 8.9999999825E+00 + 1.1639485840E+01 9.0000000858E+00 9.0000000175E+00 +:F: + 2.4244320806E-04 7.8596215347E-10 3.2128904907E-10 + -2.4244320806E-04 -7.8596215347E-10 -3.2128904907E-10 diff --git a/tests/benchmarks/O2/O2.refout b/tests/benchmarks/O2/O2.refout new file mode 100644 index 00000000..2851ab94 --- /dev/null +++ b/tests/benchmarks/O2/O2.refout @@ -0,0 +1,298 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 10:38:16 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 21.000000 18.000000 18.000000 +FD_GRID: 105 90 90 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +ELEC_TEMP_TYPE: fermi-dirac +SMEARING: 0.003674932 +CHEB_DEGREE: 35 +NSTATES: 10 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +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: potential +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: O2.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.200000 (Bohr) +Output printed to : O2.out +Total number of atom types : 1 +Total number of atoms : 2 +Total number of electrons : 12 +Atom type 1 (valence electrons) : O 6 +Pseudopotential : O.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.80 6.80 6.80 +Number of atoms of type 1 : 2 +Estimated total memory usage : 3.69 GB +======================================================================================== + Self Consistent Field (SCF#1) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5788376609E+01 1.9975E+00 1.700E-01 141.293 +2 -1.5775791175E+01 1.9992E+00 1.611E-01 80.756 +3 -1.5802762131E+01 1.9995E+00 1.137E-01 81.121 +4 -1.5828132406E+01 1.9997E+00 3.057E-02 76.854 +5 -1.5828432265E+01 1.9998E+00 1.974E-02 72.747 +6 -1.5828544815E+01 1.9999E+00 4.051E-03 66.839 +7 -1.5828545759E+01 1.9999E+00 2.862E-03 67.114 +8 -1.5828548419E+01 1.9999E+00 8.970E-04 64.920 +9 -1.5828548702E+01 1.9999E+00 1.822E-04 64.214 +10 -1.5828548750E+01 1.9999E+00 1.056E-04 58.306 +11 -1.5828548778E+01 1.9999E+00 1.335E-05 58.030 +12 -1.5828548780E+01 1.9999E+00 1.113E-05 54.581 +13 -1.5828548780E+01 1.9999E+00 5.454E-06 50.991 +14 -1.5828548778E+01 1.9999E+00 4.671E-06 50.041 +15 -1.5828548778E+01 1.9999E+00 1.462E-06 46.275 +16 -1.5828548778E+01 1.9999E+00 1.172E-06 47.578 +17 -1.5828548780E+01 1.9999E+00 5.081E-07 45.511 +Total number of SCF: 17 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5828548780E+01 (Ha/atom) +Total free energy : -3.1657097559E+01 (Ha) +Band structure energy : -6.7370620821E+00 (Ha) +Exchange correlation energy : -6.4381641958E+00 (Ha) +Self and correction energy : -6.4063409725E+01 (Ha) +Entropy*kb*T : -3.5019280119E-06 (Ha) +Fermi level : -2.9114272210E-01 (Ha) +Net Magnetization : 1.9999193824E+00 +Average force : 1.7327484585E-01 (Ha/Bohr) +Maximum force : 1.7327484585E-01 (Ha/Bohr) +Time for force calculation : 8.569 (sec) +Relax time : 1227.900 (sec) +======================================================================================== + Self Consistent Field (SCF#2) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5829096663E+01 1.9999E+00 5.786E-03 71.752 +2 -1.5829166136E+01 1.9999E+00 2.453E-03 71.754 +3 -1.5829181632E+01 1.9999E+00 2.123E-04 61.880 +4 -1.5829181729E+01 1.9999E+00 1.250E-04 60.801 +5 -1.5829181690E+01 1.9999E+00 1.624E-04 57.918 +6 -1.5829181739E+01 1.9999E+00 4.063E-05 55.476 +7 -1.5829181746E+01 1.9999E+00 1.022E-05 54.885 +8 -1.5829181749E+01 1.9999E+00 2.668E-06 53.141 +9 -1.5829181751E+01 1.9999E+00 1.532E-06 48.531 +10 -1.5829181746E+01 1.9999E+00 5.722E-07 46.564 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5829181746E+01 (Ha/atom) +Total free energy : -3.1658363493E+01 (Ha) +Band structure energy : -6.7397918662E+00 (Ha) +Exchange correlation energy : -6.4395974542E+00 (Ha) +Self and correction energy : -6.4063456490E+01 (Ha) +Entropy*kb*T : -3.4859329358E-06 (Ha) +Fermi level : -2.9069381681E-01 (Ha) +Net Magnetization : 1.9999197718E+00 +Average force : 1.7337976166E-01 (Ha/Bohr) +Maximum force : 1.7337976166E-01 (Ha/Bohr) +Time for force calculation : 8.556 (sec) +Relax time : 611.946 (sec) +======================================================================================== + Self Consistent Field (SCF#3) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5709696597E+01 1.9999E+00 2.454E-01 76.614 +2 -1.5827907377E+01 1.9999E+00 1.001E-01 76.615 +3 -1.5852932917E+01 1.9999E+00 1.019E-02 73.043 +4 -1.5853130638E+01 1.9999E+00 5.892E-03 71.838 +5 -1.5853161128E+01 1.9999E+00 2.160E-03 63.208 +6 -1.5853164904E+01 1.9999E+00 5.814E-04 61.605 +7 -1.5853165590E+01 1.9999E+00 1.721E-04 57.147 +8 -1.5853165659E+01 1.9999E+00 9.542E-05 57.915 +9 -1.5853165666E+01 1.9999E+00 4.537E-05 53.934 +10 -1.5853165668E+01 1.9999E+00 1.757E-05 54.890 +11 -1.5853165668E+01 1.9999E+00 1.265E-05 53.738 +12 -1.5853165671E+01 1.9999E+00 1.079E-06 45.733 +13 -1.5853165672E+01 1.9999E+00 5.428E-07 46.790 +Total number of SCF: 13 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5853165672E+01 (Ha/atom) +Total free energy : -3.1706331345E+01 (Ha) +Band structure energy : -6.8726860814E+00 (Ha) +Exchange correlation energy : -6.5083703215E+00 (Ha) +Self and correction energy : -6.4062584555E+01 (Ha) +Entropy*kb*T : -2.9379281089E-06 (Ha) +Fermi level : -2.6912639170E-01 (Ha) +Net Magnetization : 1.9999333959E+00 +Average force : 1.6032911283E-01 (Ha/Bohr) +Maximum force : 1.6032911283E-01 (Ha/Bohr) +Time for force calculation : 8.741 (sec) +Relax time : 818.109 (sec) +======================================================================================== + Self Consistent Field (SCF#4) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5870222407E+01 1.9999E+00 9.985E-03 72.729 +2 -1.5871679745E+01 1.9999E+00 5.698E-03 72.730 +3 -1.5871735608E+01 1.9999E+00 3.613E-03 66.689 +4 -1.5871770603E+01 1.9999E+00 1.123E-03 60.978 +5 -1.5871774976E+01 1.9999E+00 4.558E-04 65.678 +6 -1.5871776156E+01 1.9999E+00 1.247E-04 63.663 +7 -1.5871776226E+01 1.9999E+00 8.634E-05 63.153 +8 -1.5871776288E+01 1.9999E+00 3.333E-05 54.163 +9 -1.5871776301E+01 1.9999E+00 6.144E-06 52.273 +10 -1.5871776315E+01 1.9999E+00 2.454E-06 47.457 +11 -1.5871776294E+01 1.9999E+00 1.674E-06 48.264 +12 -1.5871776292E+01 1.9999E+00 2.879E-07 44.274 +Total number of SCF: 12 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5871776292E+01 (Ha/atom) +Total free energy : -3.1743552583E+01 (Ha) +Band structure energy : -7.0669630688E+00 (Ha) +Exchange correlation energy : -6.6064188336E+00 (Ha) +Self and correction energy : -6.4062076830E+01 (Ha) +Entropy*kb*T : -2.5946062357E-06 (Ha) +Fermi level : -2.3790342710E-01 (Ha) +Net Magnetization : 1.9999418357E+00 +Average force : 8.8091987995E-02 (Ha/Bohr) +Maximum force : 8.8091987995E-02 (Ha/Bohr) +Time for force calculation : 8.365 (sec) +Relax time : 737.828 (sec) +======================================================================================== + Self Consistent Field (SCF#5) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5874415324E+01 1.9999E+00 1.175E-02 74.529 +2 -1.5875163166E+01 1.9999E+00 5.594E-03 74.531 +3 -1.5875221382E+01 1.9999E+00 2.699E-03 65.945 +4 -1.5875229910E+01 1.9999E+00 1.580E-03 63.143 +5 -1.5875233047E+01 1.9999E+00 1.544E-04 62.504 +6 -1.5875233126E+01 1.9999E+00 9.763E-05 59.073 +7 -1.5875233147E+01 1.9999E+00 3.728E-05 56.804 +8 -1.5875233160E+01 1.9999E+00 1.378E-05 52.696 +9 -1.5875233163E+01 1.9999E+00 3.192E-06 49.980 +10 -1.5875233163E+01 1.9999E+00 1.839E-06 49.864 +11 -1.5875233176E+01 1.9999E+00 7.598E-07 45.719 +Total number of SCF: 11 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5875233176E+01 (Ha/atom) +Total free energy : -3.1750466352E+01 (Ha) +Band structure energy : -7.2286254916E+00 (Ha) +Exchange correlation energy : -6.6847025456E+00 (Ha) +Self and correction energy : -6.4063222549E+01 (Ha) +Entropy*kb*T : -2.5475172212E-06 (Ha) +Fermi level : -2.1237437622E-01 (Ha) +Net Magnetization : 1.9999429851E+00 +Average force : 1.9381616251E-02 (Ha/Bohr) +Maximum force : 1.9381616251E-02 (Ha/Bohr) +Time for force calculation : 8.572 (sec) +Relax time : 678.698 (sec) +======================================================================================== + Self Consistent Field (SCF#6) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5875322555E+01 1.9999E+00 1.453E-03 64.735 +2 -1.5875341195E+01 1.9999E+00 9.563E-04 64.736 +3 -1.5875341904E+01 1.9999E+00 5.309E-04 59.366 +4 -1.5875342170E+01 1.9999E+00 9.646E-05 56.604 +5 -1.5875342216E+01 1.9999E+00 3.533E-05 56.929 +6 -1.5875342214E+01 1.9999E+00 1.440E-05 55.004 +7 -1.5875342196E+01 1.9999E+00 5.506E-06 54.059 +8 -1.5875342190E+01 1.9999E+00 1.335E-06 45.410 +9 -1.5875342199E+01 1.9999E+00 5.715E-07 43.942 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5875342199E+01 (Ha/atom) +Total free energy : -3.1750684397E+01 (Ha) +Band structure energy : -7.1965079336E+00 (Ha) +Exchange correlation energy : -6.6694019248E+00 (Ha) +Self and correction energy : -6.4062902808E+01 (Ha) +Entropy*kb*T : -2.5431914168E-06 (Ha) +Fermi level : -2.1740681912E-01 (Ha) +Net Magnetization : 1.9999430906E+00 +Average force : 5.5383635764E-03 (Ha/Bohr) +Maximum force : 5.5383635764E-03 (Ha/Bohr) +Time for force calculation : 8.650 (sec) +Relax time : 536.175 (sec) +======================================================================================== + Self Consistent Field (SCF#7) +======================================================================================== +Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) +1 -1.5875350166E+01 1.9999E+00 6.952E-04 52.492 +2 -1.5875351071E+01 1.9999E+00 4.820E-04 52.493 +3 -1.5875351084E+01 1.9999E+00 1.185E-04 49.492 +4 -1.5875351102E+01 1.9999E+00 1.319E-05 52.743 +5 -1.5875351115E+01 1.9999E+00 6.792E-06 48.652 +6 -1.5875351119E+01 1.9999E+00 1.679E-06 46.532 +7 -1.5875351096E+01 1.9999E+00 7.006E-07 46.943 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.5875351096E+01 (Ha/atom) +Total free energy : -3.1750702193E+01 (Ha) +Band structure energy : -7.2035189953E+00 (Ha) +Exchange correlation energy : -6.6727551315E+00 (Ha) +Self and correction energy : -6.4062979802E+01 (Ha) +Entropy*kb*T : -2.5435826262E-06 (Ha) +Fermi level : -2.1630516089E-01 (Ha) +Net Magnetization : 1.9999430811E+00 +Average force : 2.4244320807E-04 (Ha/Bohr) +Maximum force : 2.4244320807E-04 (Ha/Bohr) +Time for force calculation : 8.512 (sec) +Relax time : 396.499 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 5030.726 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/O2/O2.refrestart b/tests/benchmarks/O2/O2.refrestart new file mode 100644 index 00000000..4658cd8d --- /dev/null +++ b/tests/benchmarks/O2/O2.refrestart @@ -0,0 +1,284 @@ +:RELAXSTEP: 7 +:R: + 9.3605141595E+00 8.9999999142E+00 8.9999999825E+00 + 1.1639485840E+01 9.0000000858E+00 9.0000000175E+00 +:ISFD: 0 +:ISRESET: 0 +:STEP: 2 +:DX: + 8.6230511277E-02 + 8.2491240505E-08 + 2.4817522259E-08 + -8.6230511277E-02 + -8.2491240505E-08 + -2.4817522259E-08 + -1.5550671166E-02 + -7.1664167933E-09 + -2.0452102234E-09 + 1.5550671166E-02 + 7.1664167933E-09 + 2.0452102234E-09 + 0.0000000000E+00 + 0.0000000000E+00 + 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a/tests/benchmarks/SiH4/H.psp8 b/tests/benchmarks/SiH4/H.psp8 new file mode 100644 index 00000000..1e5f7d96 --- /dev/null +++ b/tests/benchmarks/SiH4/H.psp8 @@ -0,0 +1,1859 @@ +H ONCVPSP-3.3.1 r_core= 1.13748 + 1.0000 1.0000 190419 zatom,zion,pspd + 8 11 0 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 0 0 0 0 nproj + 1 1 extension_switch + 0 -1.3100598752454E+00 -4.2459838209148E-01 + 1 0.0000000000000E+00 5.2678156559072E-08 -4.0447013377465E-08 + 2 1.0000000000000E-02 2.6859293638930E-02 1.8681567496602E-02 + 3 2.0000000000000E-02 5.4926216925178E-02 3.6868508165880E-02 + 4 3.0000000000000E-02 8.5376202376128E-02 5.4084727050094E-02 + 5 4.0000000000000E-02 1.1932097412647E-01 6.9890715628276E-02 + 6 5.0000000000000E-02 1.5777839459046E-01 8.3900662433493E-02 + 7 6.0000000000000E-02 2.0164431366943E-01 9.5798174162580E-02 + 8 7.0000000000000E-02 2.5166702469502E-01 1.0535019281083E-01 + 9 8.0000000000000E-02 3.0842487862015E-01 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0.0000000000000E+00 + 580 5.7900000000000E+00 1.1169323553544E-04 1.1169880688669E-04 0.0000000000000E+00 + 581 5.8000000000000E+00 1.0986400531159E-04 1.0986949591724E-04 0.0000000000000E+00 + 582 5.8100000000000E+00 1.0806494392683E-04 1.0807035495283E-04 0.0000000000000E+00 + 583 5.8200000000000E+00 1.0629555035132E-04 1.0630088294688E-04 0.0000000000000E+00 + 584 5.8300000000000E+00 1.0455533193588E-04 1.0456058723370E-04 0.0000000000000E+00 + 585 5.8400000000000E+00 1.0284380426655E-04 1.0284898338307E-04 0.0000000000000E+00 + 586 5.8500000000000E+00 1.0116049103859E-04 1.0116559507418E-04 0.0000000000000E+00 + 587 5.8600000000000E+00 9.9504923907085E-05 9.9509953946328E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 9.7876642356685E-05 9.7881599468569E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 9.6275193569660E-05 9.6280078807808E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 9.4700132296193E-05 9.4704946699086E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 9.3151020726902E-05 9.3155765318091E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 9.1627428363644E-05 9.1632104151964E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 9.0128931908645E-05 9.0133539888428E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 8.8655115131147E-05 8.8659656282426E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 8.7205568752190E-05 8.7210044040904E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 8.5779890327594E-05 8.5784300705789E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 8.4377684132935E-05 8.4382030538966E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 8.2998561050490E-05 8.3002844409211E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 8.1642138454675E-05 8.1646359677635E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 8.0308040113324E-05 8.0312200098958E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite E. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +# ATOM ANE REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 psp8 +# +# n l f + 1 0 1.00 +# +# PSEUEOPOTENTIAL ANE OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13043 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49125 0.00000 +# +# VANEERBILT-KLEINMAN-BYLANEER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MOEEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG EERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRIE +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +ENE_PSP diff --git a/tests/benchmarks/SiH4/Si.psp8 b/tests/benchmarks/SiH4/Si.psp8 new file mode 100644 index 00000000..e5bf09d4 --- /dev/null +++ b/tests/benchmarks/SiH4/Si.psp8 @@ -0,0 +1,2464 @@ +Si ONCVPSP-3.3.1 r_core= 2.29275 3.56481 + 14.0000 4.0000 180913 zatom,zion,pspd + 8 2 1 4 600 0 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7.8576848105498E-13 + 591 5.9000000000000E+00 1.5538441270418E-03 1.5538807473456E-03 7.4286508278856E-13 + 592 5.9100000000000E+00 1.5321138067272E-03 1.5321499006708E-03 7.0230749450098E-13 + 593 5.9200000000000E+00 1.5106935073865E-03 1.5107290828459E-03 6.6396729328403E-13 + 594 5.9300000000000E+00 1.4895787039257E-03 1.4896137686543E-03 6.2772308715753E-13 + 595 5.9400000000000E+00 1.4687649389805E-03 1.4687995006112E-03 5.9346012793235E-13 + 596 5.9500000000000E+00 1.4482478218766E-03 1.4482818879235E-03 5.6106994665419E-13 + 597 5.9600000000000E+00 1.4280230275894E-03 1.4280566054500E-03 5.3044977719248E-13 + 598 5.9700000000000E+00 1.4080862957769E-03 1.4081193927338E-03 5.0150281963490E-13 + 599 5.9800000000000E+00 1.3884334297694E-03 1.3884660529922E-03 4.7413766666739E-13 + 600 5.9900000000000E+00 1.3690602955766E-03 1.3690924521236E-03 4.4826777571297E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 3.3.1 12/12/2017 +# +#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 + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.26557 -0.39999 5 8 4.77946 + 1 3.56481 -0.15320 5 8 3.13498 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.32451 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.46066 + 1 2 0.90802 +# +# 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 + diff --git a/tests/benchmarks/SiH4/SiH4.inpt b/tests/benchmarks/SiH4/SiH4.inpt new file mode 100644 index 00000000..c8cd0a11 --- /dev/null +++ b/tests/benchmarks/SiH4/SiH4.inpt @@ -0,0 +1,17 @@ +# Test: SiH4 # +CELL: 13 13 13 +FD_GRID: 42 42 42 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +EXCHANGE_CORRELATION: LDA_PW +TOL_SCF: 5e-6 +TOL_PSEUDOCHARGE: 1e-5 +NSTATES: 12 +ELEC_TEMP_TYPE: gaussian +MIXING_VARIABLE: density + +RELAX_FLAG: 1 +RELAX_METHOD: NLCG +RELAX_NITER: 100 +TOL_RELAX: 5e-5 + diff --git a/tests/benchmarks/SiH4/SiH4.ion b/tests/benchmarks/SiH4/SiH4.ion new file mode 100644 index 00000000..094f985c --- /dev/null +++ b/tests/benchmarks/SiH4/SiH4.ion @@ -0,0 +1,34 @@ +#========================= +# 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: Si # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: Si.psp8 # pseudopotential +ATOMIC_MASS: 28.0855 +COORD_FRAC: +0.5 0.5 0.5 +RELAX: +1 1 1 + +ATOM_TYPE: H # atom type followed with valence charge +N_TYPE_ATOM: 4 # number of atoms of this type +PSEUDO_POT: H.psp8 +ATOMIC_MASS: 1.00794000 +COORD: # coordinates follows +8.3177520000 7.8177550000 7.5177550000 +4.8822430000 3.9822440000 8.1177570000 +4.8822430000 7.8177560000 5.8822440000 +8.2177510000 4.8822480000 3.8822480000 diff --git a/tests/benchmarks/SiH4/SiH4.refgeopt b/tests/benchmarks/SiH4/SiH4.refgeopt new file mode 100644 index 00000000..2e346149 --- /dev/null +++ b/tests/benchmarks/SiH4/SiH4.refgeopt @@ -0,0 +1,455 @@ +:RELAXSTEP: 1 +:R: + 6.5000000000E+00 6.5000000000E+00 6.5000000000E+00 + 8.3177520000E+00 7.8177550000E+00 7.5177550000E+00 + 4.8822430000E+00 3.9822440000E+00 8.1177570000E+00 + 4.8822430000E+00 7.8177560000E+00 5.8822440000E+00 + 8.2177510000E+00 4.8822480000E+00 3.8822480000E+00 +:F: + 1.1754464194E-01 -2.6130880698E-01 9.5491306749E-03 + 6.7306293650E-02 4.3709904174E-02 4.8194107817E-02 + 3.1408178886E-02 4.1430587392E-02 -2.0836421321E-02 + -1.8441623679E-01 1.4941333871E-01 -7.8144276566E-02 + -3.1842877683E-02 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6.8795598624E-06 -4.6270966957E-06 9.0087197417E-06 + -1.9726389878E-05 1.4779731174E-05 2.2450992817E-05 + -1.3013678760E-05 2.6953641487E-06 -8.5423828605E-06 + 8.6831307630E-06 -1.9837923422E-05 -2.4080738747E-05 + 1.7177378013E-05 6.9899247944E-06 1.1634090488E-06 diff --git a/tests/benchmarks/SiH4/SiH4.refout b/tests/benchmarks/SiH4/SiH4.refout new file mode 100644 index 00000000..77fe89ed --- /dev/null +++ b/tests/benchmarks/SiH4/SiH4.refout @@ -0,0 +1,5363 @@ +*************************************************************************** +* M-SPARC (Dec 15, 2019) * +* Copyright (c) 2019 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Date: 17-Dec-2019 Start time: 18:25:01 * +*************************************************************************** + Input parameters +*************************************************************************** +CELL: 13.000000 13.000000 13.000000 +FD_GRID: 42 42 42 +FD_ORDER: 12 +BOUNDARY_CONDITION: 1 +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.007349864 +CHEB_DEGREE: 25 +NSTATES: 12 +EXCHANGE_CORRELATION: LDA_PW +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +RELAX_FLAG: 1 +RELAX_METHOD: NLCG +RELAX_NITER: 100 +NLCG_SIGMA: 0.500000 +TOL_RELAX: 5.00E-05 +TOL_SCF: 5.00E-06 +TOL_POISSON: 5.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-05 +MIXING_VARIABLE: density +MIXING_PRECOND: none +MIXING_PARAMETER: 0.30 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART_FREQ: 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: SiH4.out +*************************************************************************** + Initialization +*************************************************************************** +Mesh spacing : 0.309524 (Bohr) +Output printed to : SiH4.out +Total number of atom types : 2 +Total number of atoms : 5 +Total number of electrons : 8 +Atom type 1 (valence electrons) : Si 4 +Pseudopotential : Si.psp8 +lloc : 4 +Pseudocharge radii of atom type 1 : 6.19 6.19 6.19 +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : H 1 +Pseudopotential : H.psp8 +lloc : 4 +Pseudocharge radii of atom type 2 : 2.17 2.17 2.17 +Number of atoms of type 2 : 4 +Estimated total memory usage : 343.82 MB +===================================================================== + Self Consistent Field (SCF#1) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2268969034E+00 3.141E-01 5.653 +2 -1.2237786948E+00 1.976E-01 2.730 +3 -1.2219767872E+00 2.051E-02 2.662 +4 -1.2219747107E+00 8.446E-03 2.523 +5 -1.2219792248E+00 2.732E-03 2.508 +6 -1.2219786985E+00 4.395E-04 2.515 +7 -1.2219786640E+00 1.539E-04 2.328 +8 -1.2219786710E+00 7.859E-05 2.180 +9 -1.2219787228E+00 1.646E-05 1.943 +10 -1.2219786834E+00 5.452E-06 1.919 +11 -1.2219786858E+00 1.986E-06 1.696 +Total number of SCF: 11 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2219786858E+00 (Ha/atom) +Total free energy : -6.1098934292E+00 (Ha) +Band structure energy : -2.8619859540E+00 (Ha) +Exchange correlation energy : -2.4820864911E+00 (Ha) +Self and correction energy : -1.9391558735E+01 (Ha) +Entropy*kb*T : -1.1733618427E-06 (Ha) +Fermi level : -6.1427377376E-02 (Ha) +Average force : 1.4895212921E-01 (Ha/Bohr) +Maximum force : 2.8668836975E-01 (Ha/Bohr) +Time for force calculation : 0.490 (sec) +Relax time : 32.716 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2358017388E+00 1.328E-01 2.853 +2 -1.2341691083E+00 6.989E-02 2.854 +3 -1.2338015651E+00 2.119E-02 2.589 +4 -1.2337907416E+00 4.814E-03 2.521 +5 -1.2337889990E+00 1.750E-03 2.307 +6 -1.2337890788E+00 5.837E-04 2.224 +7 -1.2337890552E+00 8.954E-05 2.204 +8 -1.2337891272E+00 2.592E-05 1.954 +9 -1.2337891027E+00 7.229E-06 1.894 +10 -1.2337890798E+00 1.400E-06 1.696 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2337890798E+00 (Ha/atom) +Total free energy : -6.1689453989E+00 (Ha) +Band structure energy : -2.8264986922E+00 (Ha) +Exchange correlation energy : -2.4576087647E+00 (Ha) +Self and correction energy : -1.9385684658E+01 (Ha) +Entropy*kb*T : -1.1143599286E-06 (Ha) +Fermi level : -5.4635518826E-02 (Ha) +Average force : 8.9164383593E-02 (Ha/Bohr) +Maximum force : 1.5989758998E-01 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Relax time : 23.936 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2424878977E+00 1.429E-01 2.657 +2 -1.2405205526E+00 7.519E-02 2.658 +3 -1.2400684188E+00 2.297E-02 2.617 +4 -1.2400546516E+00 4.498E-03 2.523 +5 -1.2400531374E+00 2.091E-03 2.173 +6 -1.2400531039E+00 5.109E-04 2.293 +7 -1.2400530529E+00 1.030E-04 2.217 +8 -1.2400531454E+00 2.576E-05 2.075 +9 -1.2400531500E+00 7.529E-06 1.974 +10 -1.2400531250E+00 1.699E-06 1.742 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2400531250E+00 (Ha/atom) +Total free energy : -6.2002656248E+00 (Ha) +Band structure energy : -2.7928061296E+00 (Ha) +Exchange correlation energy : -2.4326449624E+00 (Ha) +Self and correction energy : -1.9392060555E+01 (Ha) +Entropy*kb*T : -1.0983664580E-06 (Ha) +Fermi level : -5.3435532568E-02 (Ha) +Average force : 4.9787499732E-02 (Ha/Bohr) +Maximum force : 8.3872546822E-02 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 23.923 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2412691598E+00 1.516E-02 2.565 +2 -1.2412975461E+00 1.005E-02 2.566 +3 -1.2413279929E+00 2.942E-03 2.468 +4 -1.2413303226E+00 5.842E-04 2.397 +5 -1.2413304135E+00 2.421E-04 2.240 +6 -1.2413303941E+00 4.198E-05 3.410 +7 -1.2413304000E+00 8.710E-06 1.924 +8 -1.2413303876E+00 4.093E-06 1.770 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2413303876E+00 (Ha/atom) +Total free energy : -6.2066519380E+00 (Ha) +Band structure energy : -2.7791323219E+00 (Ha) +Exchange correlation energy : -2.4214264569E+00 (Ha) +Self and correction energy : -1.9394506507E+01 (Ha) +Entropy*kb*T : -1.0790385289E-06 (Ha) +Fermi level : -5.4882505859E-02 (Ha) +Average force : 3.9396799727E-02 (Ha/Bohr) +Maximum force : 6.4403339961E-02 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Relax time : 20.221 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2416737016E+00 1.479E-02 2.694 +2 -1.2417066236E+00 9.816E-03 2.695 +3 -1.2417401706E+00 2.604E-03 2.620 +4 -1.2417421166E+00 5.686E-04 2.401 +5 -1.2417421423E+00 2.692E-04 2.255 +6 -1.2417421631E+00 3.593E-05 2.124 +7 -1.2417421423E+00 1.126E-05 1.919 +8 -1.2417421480E+00 4.334E-06 2.014 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2417421480E+00 (Ha/atom) +Total free energy : -6.2087107399E+00 (Ha) +Band structure energy : -2.7684094641E+00 (Ha) +Exchange correlation energy : -2.4118677336E+00 (Ha) +Self and correction energy : -1.9393455187E+01 (Ha) +Entropy*kb*T : -1.0737871492E-06 (Ha) +Fermi level : -5.6984411980E-02 (Ha) +Average force : 3.7343403637E-02 (Ha/Bohr) +Maximum force : 5.5357078680E-02 (Ha/Bohr) +Time for force calculation : 0.394 (sec) +Relax time : 19.581 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2417514592E+00 2.122E-03 2.479 +2 -1.2417530880E+00 1.406E-03 2.480 +3 -1.2417541559E+00 4.707E-04 2.344 +4 -1.2417543052E+00 8.128E-05 2.167 +5 -1.2417542344E+00 3.078E-05 2.051 +6 -1.2417542635E+00 4.338E-06 1.875 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2417542635E+00 (Ha/atom) +Total free energy : -6.2087713177E+00 (Ha) +Band structure energy : -2.7659885167E+00 (Ha) +Exchange correlation energy : -2.4095803328E+00 (Ha) +Self and correction energy : -1.9392836705E+01 (Ha) +Entropy*kb*T : -1.0782351771E-06 (Ha) +Fermi level : -5.7612951593E-02 (Ha) +Average force : 3.7131297290E-02 (Ha/Bohr) +Maximum force : 5.4246846617E-02 (Ha/Bohr) +Time for force calculation : 0.386 (sec) +Relax time : 14.398 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2417533055E+00 4.064E-04 2.606 +2 -1.2417534157E+00 2.702E-04 2.606 +3 -1.2417534966E+00 8.118E-05 2.251 +4 -1.2417534782E+00 1.478E-05 2.023 +5 -1.2417534639E+00 6.276E-06 1.830 +6 -1.2417534698E+00 9.475E-07 1.815 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2417534698E+00 (Ha/atom) +Total free energy : -6.2087673489E+00 (Ha) +Band structure energy : -2.7656643008E+00 (Ha) +Exchange correlation energy : -2.4092707900E+00 (Ha) +Self and correction energy : -1.9392746609E+01 (Ha) +Entropy*kb*T : -1.0790803187E-06 (Ha) +Fermi level : -5.7701993652E-02 (Ha) +Average force : 3.7107563631E-02 (Ha/Bohr) +Maximum force : 5.4126066494E-02 (Ha/Bohr) +Time for force calculation : 0.386 (sec) +Relax time : 14.066 (sec) +===================================================================== + Self Consistent Field (SCF#2) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2417534528E+00 3.781E-05 1.832 +2 -1.2417535097E+00 2.652E-05 1.833 +3 -1.2417534748E+00 1.247E-06 1.799 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2417534748E+00 (Ha/atom) +Total free energy : -6.2087673740E+00 (Ha) +Band structure energy : -2.7656551579E+00 (Ha) +Exchange correlation energy : -2.4092623664E+00 (Ha) +Self and correction energy : -1.9392744263E+01 (Ha) +Entropy*kb*T : -1.0791568285E-06 (Ha) +Fermi level : -5.7704126893E-02 (Ha) +Average force : 3.7106493367E-02 (Ha/Bohr) +Maximum force : 5.4122106170E-02 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 7.085 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2424843614E+00 6.704E-03 2.575 +2 -1.2424842473E+00 4.354E-03 2.575 +3 -1.2424844347E+00 1.287E-03 2.471 +4 -1.2424844514E+00 2.334E-04 2.346 +5 -1.2424844600E+00 1.058E-04 2.206 +6 -1.2424844711E+00 1.455E-05 2.077 +7 -1.2424844530E+00 4.105E-06 1.879 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2424844530E+00 (Ha/atom) +Total free energy : -6.2124222649E+00 (Ha) +Band structure energy : -2.7686422744E+00 (Ha) +Exchange correlation energy : -2.4123953384E+00 (Ha) +Self and correction energy : -1.9394576119E+01 (Ha) +Entropy*kb*T : -1.0678859163E-06 (Ha) +Fermi level : -5.5228510347E-02 (Ha) +Average force : 3.2892971542E-02 (Ha/Bohr) +Maximum force : 4.3972558039E-02 (Ha/Bohr) +Time for force calculation : 0.387 (sec) +Relax time : 17.234 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2438770509E+00 2.559E-02 2.542 +2 -1.2445236168E+00 1.726E-02 2.543 +3 -1.2446939393E+00 5.875E-03 2.584 +4 -1.2447000307E+00 2.527E-03 2.343 +5 -1.2447021373E+00 3.968E-04 2.308 +6 -1.2447020745E+00 7.423E-05 2.221 +7 -1.2447021426E+00 3.285E-05 2.107 +8 -1.2447021436E+00 1.082E-05 1.969 +9 -1.2447021612E+00 2.038E-06 1.726 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2447021612E+00 (Ha/atom) +Total free energy : -6.2235108059E+00 (Ha) +Band structure energy : -2.7930098764E+00 (Ha) +Exchange correlation energy : -2.4346749848E+00 (Ha) +Self and correction energy : -1.9389434439E+01 (Ha) +Entropy*kb*T : -1.0851009786E-06 (Ha) +Fermi level : -4.3497863090E-02 (Ha) +Average force : 2.3104363599E-02 (Ha/Bohr) +Maximum force : 3.4630654831E-02 (Ha/Bohr) +Time for force calculation : 0.351 (sec) +Relax time : 21.114 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2446991441E+00 9.423E-04 2.239 +2 -1.2446995811E+00 5.781E-04 2.240 +3 -1.2446998465E+00 2.344E-04 2.124 +4 -1.2446999269E+00 3.499E-05 2.103 +5 -1.2446999614E+00 1.577E-05 1.893 +6 -1.2446999794E+00 2.563E-06 1.773 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2446999794E+00 (Ha/atom) +Total free energy : -6.2234998971E+00 (Ha) +Band structure energy : -2.7939163293E+00 (Ha) +Exchange correlation energy : -2.4354156427E+00 (Ha) +Self and correction energy : -1.9388920528E+01 (Ha) +Entropy*kb*T : -1.0870002962E-06 (Ha) +Fermi level : -4.3355872750E-02 (Ha) +Average force : 2.3172800907E-02 (Ha/Bohr) +Maximum force : 3.6084279834E-02 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 13.488 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2446998888E+00 3.282E-05 1.812 +2 -1.2446998378E+00 2.258E-05 1.812 +3 -1.2446998440E+00 3.901E-06 1.783 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2446998440E+00 (Ha/atom) +Total free energy : -6.2234992198E+00 (Ha) +Band structure energy : -2.7939309857E+00 (Ha) +Exchange correlation energy : -2.4354262590E+00 (Ha) +Self and correction energy : -1.9388913349E+01 (Ha) +Entropy*kb*T : -1.0869583069E-06 (Ha) +Fermi level : -4.3354369269E-02 (Ha) +Average force : 2.3174764162E-02 (Ha/Bohr) +Maximum force : 3.6106007883E-02 (Ha/Bohr) +Time for force calculation : 0.355 (sec) +Relax time : 6.856 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2446998959E+00 2.915E-06 1.758 +2 -1.2446998344E+00 1.427E-06 1.759 +3 -1.2446998239E+00 2.221E-07 1.649 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2446998239E+00 (Ha/atom) +Total free energy : -6.2234991194E+00 (Ha) +Band structure energy : -2.7939349196E+00 (Ha) +Exchange correlation energy : -2.4354259665E+00 (Ha) +Self and correction energy : -1.9388913155E+01 (Ha) +Entropy*kb*T : -1.0869586979E-06 (Ha) +Fermi level : -4.3354705549E-02 (Ha) +Average force : 2.3174525667E-02 (Ha/Bohr) +Maximum force : 3.6107792830E-02 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.778 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2446998969E+00 6.976E-07 1.689 +2 -1.2446999149E+00 5.031E-07 1.690 +3 -1.2446999130E+00 4.693E-07 1.701 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2446999130E+00 (Ha/atom) +Total free energy : -6.2234995651E+00 (Ha) +Band structure energy : -2.7939327848E+00 (Ha) +Exchange correlation energy : -2.4354256161E+00 (Ha) +Self and correction energy : -1.9388913283E+01 (Ha) +Entropy*kb*T : -1.0869584407E-06 (Ha) +Fermi level : -4.3354516001E-02 (Ha) +Average force : 2.3174418541E-02 (Ha/Bohr) +Maximum force : 3.6107390662E-02 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.777 (sec) +===================================================================== + Self Consistent Field (SCF#3) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2446998992E+00 2.826E-06 1.743 +2 -1.2446998307E+00 1.439E-06 1.743 +3 -1.2446998201E+00 3.200E-07 1.679 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2446998201E+00 (Ha/atom) +Total free energy : -6.2234991004E+00 (Ha) +Band structure energy : -2.7939343658E+00 (Ha) +Exchange correlation energy : -2.4354253576E+00 (Ha) +Self and correction energy : -1.9388913553E+01 (Ha) +Entropy*kb*T : -1.0869578950E-06 (Ha) +Fermi level : -4.3354831468E-02 (Ha) +Average force : 2.3174476577E-02 (Ha/Bohr) +Maximum force : 3.6106636954E-02 (Ha/Bohr) +Time for force calculation : 0.366 (sec) +Relax time : 6.795 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2449751691E+00 4.298E-03 2.416 +2 -1.2449744568E+00 2.813E-03 2.416 +3 -1.2449743403E+00 1.038E-03 2.327 +4 -1.2449743521E+00 1.807E-04 2.141 +5 -1.2449744403E+00 7.777E-05 2.125 +6 -1.2449744275E+00 9.687E-06 2.097 +7 -1.2449743891E+00 3.530E-06 1.872 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2449743891E+00 (Ha/atom) +Total free energy : -6.2248719456E+00 (Ha) +Band structure energy : -2.7994072282E+00 (Ha) +Exchange correlation energy : -2.4405914402E+00 (Ha) +Self and correction energy : -1.9387347677E+01 (Ha) +Entropy*kb*T : -1.0880744261E-06 (Ha) +Fermi level : -4.1620394042E-02 (Ha) +Average force : 2.1380783619E-02 (Ha/Bohr) +Maximum force : 3.3457216686E-02 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 16.386 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2459145877E+00 1.585E-02 2.597 +2 -1.2461974771E+00 1.098E-02 2.598 +3 -1.2462745939E+00 2.638E-03 2.612 +4 -1.2462756677E+00 1.505E-03 2.331 +5 -1.2462757990E+00 2.620E-04 2.377 +6 -1.2462758289E+00 3.354E-05 2.269 +7 -1.2462758293E+00 2.160E-05 1.896 +8 -1.2462758586E+00 3.865E-06 1.879 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2462758586E+00 (Ha/atom) +Total free energy : -6.2313792931E+00 (Ha) +Band structure energy : -2.8562920118E+00 (Ha) +Exchange correlation energy : -2.4948247829E+00 (Ha) +Self and correction energy : -1.9387117461E+01 (Ha) +Entropy*kb*T : -1.1068870688E-06 (Ha) +Fermi level : -2.5710550493E-02 (Ha) +Average force : 1.6704427862E-02 (Ha/Bohr) +Maximum force : 2.9269367747E-02 (Ha/Bohr) +Time for force calculation : 0.643 (sec) +Relax time : 19.689 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2462834201E+00 2.377E-03 2.539 +2 -1.2462860775E+00 1.517E-03 2.539 +3 -1.2462876961E+00 5.275E-04 2.331 +4 -1.2462879565E+00 1.323E-04 2.228 +5 -1.2462878477E+00 2.867E-05 2.131 +6 -1.2462879282E+00 5.392E-06 1.931 +7 -1.2462878910E+00 2.787E-06 1.754 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2462878910E+00 (Ha/atom) +Total free energy : -6.2314394549E+00 (Ha) +Band structure energy : -2.8487381322E+00 (Ha) +Exchange correlation energy : -2.4875570575E+00 (Ha) +Self and correction energy : -1.9385780292E+01 (Ha) +Entropy*kb*T : -1.1095479881E-06 (Ha) +Fermi level : -2.7608333334E-02 (Ha) +Average force : 1.5093144505E-02 (Ha/Bohr) +Maximum force : 2.3570818607E-02 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 16.433 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2462896785E+00 2.844E-04 2.293 +2 -1.2462897234E+00 1.849E-04 2.293 +3 -1.2462898157E+00 6.094E-05 2.156 +4 -1.2462897999E+00 1.432E-05 2.029 +5 -1.2462898554E+00 3.228E-06 1.899 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2462898554E+00 (Ha/atom) +Total free energy : -6.2314492769E+00 (Ha) +Band structure energy : -2.8495715234E+00 (Ha) +Exchange correlation energy : -2.4883562424E+00 (Ha) +Self and correction energy : -1.9385925662E+01 (Ha) +Entropy*kb*T : -1.1093499697E-06 (Ha) +Fermi level : -2.7396352878E-02 (Ha) +Average force : 1.5241016244E-02 (Ha/Bohr) +Maximum force : 2.4168480702E-02 (Ha/Bohr) +Time for force calculation : 0.380 (sec) +Relax time : 11.877 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2462899035E+00 1.818E-06 1.842 +2 -1.2462898895E+00 9.830E-07 1.843 +3 -1.2462898857E+00 2.209E-07 1.677 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2462898857E+00 (Ha/atom) +Total free energy : -6.2314494284E+00 (Ha) +Band structure energy : -2.8495835558E+00 (Ha) +Exchange correlation energy : -2.4883662715E+00 (Ha) +Self and correction energy : -1.9385927609E+01 (Ha) +Entropy*kb*T : -1.1093426912E-06 (Ha) +Fermi level : -2.7393646773E-02 (Ha) +Average force : 1.5243447532E-02 (Ha/Bohr) +Maximum force : 2.4177367686E-02 (Ha/Bohr) +Time for force calculation : 0.380 (sec) +Relax time : 7.039 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2462899024E+00 1.878E-07 1.662 +2 -1.2462899113E+00 1.384E-07 1.662 +3 -1.2462899368E+00 2.762E-08 1.587 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2462899368E+00 (Ha/atom) +Total free energy : -6.2314496842E+00 (Ha) +Band structure energy : -2.8495828587E+00 (Ha) +Exchange correlation energy : -2.4883658066E+00 (Ha) +Self and correction energy : -1.9385927504E+01 (Ha) +Entropy*kb*T : -1.1093430801E-06 (Ha) +Fermi level : -2.7393805752E-02 (Ha) +Average force : 1.5243341789E-02 (Ha/Bohr) +Maximum force : 2.4176854982E-02 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.729 (sec) +===================================================================== + Self Consistent Field (SCF#4) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2462899026E+00 2.359E-07 1.672 +2 -1.2462898894E+00 1.909E-07 1.673 +3 -1.2462898183E+00 5.310E-08 1.614 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2462898183E+00 (Ha/atom) +Total free energy : -6.2314490917E+00 (Ha) +Band structure energy : -2.8495835450E+00 (Ha) +Exchange correlation energy : -2.4883659972E+00 (Ha) +Self and correction energy : -1.9385927526E+01 (Ha) +Entropy*kb*T : -1.1093430001E-06 (Ha) +Fermi level : -2.7393823968E-02 (Ha) +Average force : 1.5243370464E-02 (Ha/Bohr) +Maximum force : 2.4177001665E-02 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.756 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2464341598E+00 3.709E-03 2.479 +2 -1.2464341097E+00 2.279E-03 2.479 +3 -1.2464341468E+00 5.944E-04 2.408 +4 -1.2464341557E+00 8.129E-05 2.345 +5 -1.2464340978E+00 4.978E-05 1.992 +6 -1.2464341094E+00 6.639E-06 1.975 +7 -1.2464341610E+00 2.716E-06 1.774 +Total number of SCF: 7 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2464341610E+00 (Ha/atom) +Total free energy : -6.2321708051E+00 (Ha) +Band structure energy : -2.8505467107E+00 (Ha) +Exchange correlation energy : -2.4892955429E+00 (Ha) +Self and correction energy : -1.9387086942E+01 (Ha) +Entropy*kb*T : -1.1007666533E-06 (Ha) +Fermi level : -2.6660882674E-02 (Ha) +Average force : 1.3201357801E-02 (Ha/Bohr) +Maximum force : 2.1644095466E-02 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 16.444 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2466198812E+00 1.558E-02 2.538 +2 -1.2467753682E+00 1.055E-02 2.539 +3 -1.2468376255E+00 2.774E-03 2.564 +4 -1.2468398204E+00 1.056E-03 2.312 +5 -1.2468401169E+00 2.506E-04 2.233 +6 -1.2468401267E+00 3.477E-05 1.994 +7 -1.2468401100E+00 1.155E-05 1.848 +8 -1.2468401307E+00 3.539E-06 1.733 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2468401307E+00 (Ha/atom) +Total free energy : -6.2342006537E+00 (Ha) +Band structure energy : -2.8567794967E+00 (Ha) +Exchange correlation energy : -2.4948596413E+00 (Ha) +Self and correction energy : -1.9392079680E+01 (Ha) +Entropy*kb*T : -1.0850830632E-06 (Ha) +Fermi level : -2.2930540103E-02 (Ha) +Average force : 8.9791636388E-03 (Ha/Bohr) +Maximum force : 1.6256628768E-02 (Ha/Bohr) +Time for force calculation : 0.358 (sec) +Relax time : 18.624 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468394553E+00 1.239E-03 2.331 +2 -1.2468399629E+00 8.229E-04 2.332 +3 -1.2468404217E+00 2.263E-04 2.220 +4 -1.2468404886E+00 4.770E-05 2.002 +5 -1.2468404691E+00 1.958E-05 1.846 +6 -1.2468404774E+00 2.507E-06 1.788 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2468404774E+00 (Ha/atom) +Total free energy : -6.2342023871E+00 (Ha) +Band structure energy : -2.8562772529E+00 (Ha) +Exchange correlation energy : -2.4944360689E+00 (Ha) +Self and correction energy : -1.9391902038E+01 (Ha) +Entropy*kb*T : -1.0844288525E-06 (Ha) +Fermi level : -2.3170455417E-02 (Ha) +Average force : 8.4172793022E-03 (Ha/Bohr) +Maximum force : 1.4811786149E-02 (Ha/Bohr) +Time for force calculation : 0.386 (sec) +Relax time : 13.491 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468406425E+00 8.966E-05 2.053 +2 -1.2468406303E+00 5.961E-05 2.053 +3 -1.2468406439E+00 1.610E-05 1.972 +4 -1.2468406286E+00 3.280E-06 1.860 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2468406286E+00 (Ha/atom) +Total free energy : -6.2342031430E+00 (Ha) +Band structure energy : -2.8563136386E+00 (Ha) +Exchange correlation energy : -2.4944657099E+00 (Ha) +Self and correction energy : -1.9391915918E+01 (Ha) +Entropy*kb*T : -1.0844186111E-06 (Ha) +Fermi level : -2.3153559483E-02 (Ha) +Average force : 8.4538705081E-03 (Ha/Bohr) +Maximum force : 1.4909770528E-02 (Ha/Bohr) +Time for force calculation : 0.366 (sec) +Relax time : 9.231 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468406726E+00 1.441E-06 1.771 +2 -1.2468406452E+00 8.099E-07 1.772 +3 -1.2468406384E+00 9.981E-08 1.625 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2468406384E+00 (Ha/atom) +Total free energy : -6.2342031918E+00 (Ha) +Band structure energy : -2.8563134576E+00 (Ha) +Exchange correlation energy : -2.4944664291E+00 (Ha) +Self and correction energy : -1.9391916148E+01 (Ha) +Entropy*kb*T : -1.0844176759E-06 (Ha) +Fermi level : -2.3153266389E-02 (Ha) +Average force : 8.4553136581E-03 (Ha/Bohr) +Maximum force : 1.4911938919E-02 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 7.068 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468406715E+00 4.231E-07 1.652 +2 -1.2468406807E+00 3.078E-07 1.653 +3 -1.2468406420E+00 3.023E-07 1.629 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2468406420E+00 (Ha/atom) +Total free energy : -6.2342032098E+00 (Ha) +Band structure energy : -2.8563134043E+00 (Ha) +Exchange correlation energy : -2.4944661664E+00 (Ha) +Self and correction energy : -1.9391916042E+01 (Ha) +Entropy*kb*T : -1.0844181094E-06 (Ha) +Fermi level : -2.3153409774E-02 (Ha) +Average force : 8.4550610620E-03 (Ha/Bohr) +Maximum force : 1.4911222656E-02 (Ha/Bohr) +Time for force calculation : 0.364 (sec) +Relax time : 6.654 (sec) +===================================================================== + Self Consistent Field (SCF#5) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468406703E+00 6.365E-07 1.670 +2 -1.2468406943E+00 4.884E-07 1.671 +3 -1.2468406623E+00 6.124E-07 1.616 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2468406623E+00 (Ha/atom) +Total free energy : -6.2342033116E+00 (Ha) +Band structure energy : -2.8563130910E+00 (Ha) +Exchange correlation energy : -2.4944658435E+00 (Ha) +Self and correction energy : -1.9391915935E+01 (Ha) +Entropy*kb*T : -1.0844185427E-06 (Ha) +Fermi level : -2.3153536629E-02 (Ha) +Average force : 8.4546576176E-03 (Ha/Bohr) +Maximum force : 1.4910407368E-02 (Ha/Bohr) +Time for force calculation : 0.430 (sec) +Relax time : 6.779 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468847267E+00 1.656E-03 2.753 +2 -1.2468847154E+00 1.025E-03 2.753 +3 -1.2468846735E+00 2.251E-04 2.346 +4 -1.2468846518E+00 5.404E-05 2.195 +5 -1.2468846318E+00 2.383E-05 2.026 +6 -1.2468846513E+00 2.992E-06 1.896 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2468846513E+00 (Ha/atom) +Total free energy : -6.2344232563E+00 (Ha) +Band structure energy : -2.8555530488E+00 (Ha) +Exchange correlation energy : -2.4936009970E+00 (Ha) +Self and correction energy : -1.9392179867E+01 (Ha) +Entropy*kb*T : -1.0816330049E-06 (Ha) +Fermi level : -2.2878776051E-02 (Ha) +Average force : 7.9468124573E-03 (Ha/Bohr) +Maximum force : 1.3823030477E-02 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 14.666 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2468372814E+00 1.922E-02 2.609 +2 -1.2470214496E+00 1.323E-02 2.609 +3 -1.2471140092E+00 2.778E-03 2.638 +4 -1.2471146266E+00 1.192E-03 2.357 +5 -1.2471148722E+00 2.942E-04 2.369 +6 -1.2471147956E+00 4.290E-05 2.145 +7 -1.2471148212E+00 1.414E-05 1.907 +8 -1.2471148353E+00 4.010E-06 1.781 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471148353E+00 (Ha/atom) +Total free energy : -6.2355741765E+00 (Ha) +Band structure energy : -2.8433758535E+00 (Ha) +Exchange correlation energy : -2.4802138891E+00 (Ha) +Self and correction energy : -1.9385448593E+01 (Ha) +Entropy*kb*T : -1.1143840640E-06 (Ha) +Fermi level : -1.9409781202E-02 (Ha) +Average force : 7.0337595169E-03 (Ha/Bohr) +Maximum force : 1.3885552964E-02 (Ha/Bohr) +Time for force calculation : 0.384 (sec) +Relax time : 19.250 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471095044E+00 7.077E-04 2.359 +2 -1.2471096551E+00 4.818E-04 2.360 +3 -1.2471098195E+00 1.025E-04 2.253 +4 -1.2471097652E+00 2.684E-05 1.980 +5 -1.2471097619E+00 9.482E-06 1.882 +6 -1.2471097509E+00 1.279E-06 1.816 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471097509E+00 (Ha/atom) +Total free energy : -6.2355487545E+00 (Ha) +Band structure energy : -2.8429029422E+00 (Ha) +Exchange correlation energy : -2.4797076793E+00 (Ha) +Self and correction energy : -1.9384946813E+01 (Ha) +Entropy*kb*T : -1.1167459237E-06 (Ha) +Fermi level : -1.9309944636E-02 (Ha) +Average force : 7.2653165498E-03 (Ha/Bohr) +Maximum force : 1.4300921206E-02 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 13.765 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471095393E+00 3.507E-05 2.056 +2 -1.2471094925E+00 2.397E-05 2.057 +3 -1.2471095037E+00 4.835E-06 1.922 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471095037E+00 (Ha/atom) +Total free energy : -6.2355475185E+00 (Ha) +Band structure energy : -2.8428781978E+00 (Ha) +Exchange correlation energy : -2.4796821193E+00 (Ha) +Self and correction energy : -1.9384921710E+01 (Ha) +Entropy*kb*T : -1.1168594384E-06 (Ha) +Fermi level : -1.9304832024E-02 (Ha) +Average force : 7.2758003300E-03 (Ha/Bohr) +Maximum force : 1.4316915002E-02 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 7.468 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471095328E+00 1.852E-06 1.815 +2 -1.2471095043E+00 1.014E-06 1.816 +3 -1.2471094948E+00 1.421E-07 1.667 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471094948E+00 (Ha/atom) +Total free energy : -6.2355474740E+00 (Ha) +Band structure energy : -2.8428781535E+00 (Ha) +Exchange correlation energy : -2.4796816466E+00 (Ha) +Self and correction energy : -1.9384921059E+01 (Ha) +Entropy*kb*T : -1.1168623826E-06 (Ha) +Fermi level : -1.9304794977E-02 (Ha) +Average force : 7.2770401669E-03 (Ha/Bohr) +Maximum force : 1.4321200619E-02 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 7.288 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471095368E+00 4.300E-07 1.710 +2 -1.2471095438E+00 3.261E-07 1.711 +3 -1.2471095123E+00 4.307E-07 1.636 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471095123E+00 (Ha/atom) +Total free energy : -6.2355475615E+00 (Ha) +Band structure energy : -2.8428787299E+00 (Ha) +Exchange correlation energy : -2.4796819683E+00 (Ha) +Self and correction energy : -1.9384921431E+01 (Ha) +Entropy*kb*T : -1.1168606997E-06 (Ha) +Fermi level : -1.9304881856E-02 (Ha) +Average force : 7.2768904984E-03 (Ha/Bohr) +Maximum force : 1.4320997188E-02 (Ha/Bohr) +Time for force calculation : 0.382 (sec) +Relax time : 6.876 (sec) +===================================================================== + Self Consistent Field (SCF#6) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471095423E+00 1.307E-06 1.840 +2 -1.2471095135E+00 7.221E-07 1.841 +3 -1.2471095042E+00 1.249E-07 1.645 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471095042E+00 (Ha/atom) +Total free energy : -6.2355475210E+00 (Ha) +Band structure energy : -2.8428790114E+00 (Ha) +Exchange correlation energy : -2.4796825155E+00 (Ha) +Self and correction energy : -1.9384921932E+01 (Ha) +Entropy*kb*T : -1.1168584369E-06 (Ha) +Fermi level : -1.9304967944E-02 (Ha) +Average force : 7.2766304216E-03 (Ha/Bohr) +Maximum force : 1.4320487700E-02 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 7.038 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471312238E+00 1.615E-03 2.398 +2 -1.2471314904E+00 1.125E-03 2.399 +3 -1.2471316875E+00 1.526E-04 2.364 +4 -1.2471317565E+00 4.976E-05 2.110 +5 -1.2471317267E+00 1.889E-05 2.031 +6 -1.2471317066E+00 2.500E-06 1.870 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471317066E+00 (Ha/atom) +Total free energy : -6.2356585330E+00 (Ha) +Band structure energy : -2.8424025243E+00 (Ha) +Exchange correlation energy : -2.4792070351E+00 (Ha) +Self and correction energy : -1.9384160514E+01 (Ha) +Entropy*kb*T : -1.1209885456E-06 (Ha) +Fermi level : -1.8826788406E-02 (Ha) +Average force : 6.2777465953E-03 (Ha/Bohr) +Maximum force : 1.1824921145E-02 (Ha/Bohr) +Time for force calculation : 0.365 (sec) +Relax time : 14.237 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2470977879E+00 1.140E-02 2.559 +2 -1.2471319209E+00 7.673E-03 2.559 +3 -1.2471616802E+00 2.033E-03 2.408 +4 -1.2471629603E+00 3.232E-04 2.301 +5 -1.2471629884E+00 2.036E-04 1.978 +6 -1.2471630064E+00 2.492E-05 2.022 +7 -1.2471629679E+00 1.018E-05 1.821 +8 -1.2471629598E+00 2.700E-06 1.787 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471629598E+00 (Ha/atom) +Total free energy : -6.2358147989E+00 (Ha) +Band structure energy : -2.8397004904E+00 (Ha) +Exchange correlation energy : -2.4764856054E+00 (Ha) +Self and correction energy : -1.9380269066E+01 (Ha) +Entropy*kb*T : -1.1413429241E-06 (Ha) +Fermi level : -1.6650332943E-02 (Ha) +Average force : 3.1660366215E-03 (Ha/Bohr) +Maximum force : 4.1821053075E-03 (Ha/Bohr) +Time for force calculation : 0.362 (sec) +Relax time : 18.508 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471615225E+00 3.714E-04 2.318 +2 -1.2471615844E+00 2.506E-04 2.319 +3 -1.2471616498E+00 6.539E-05 2.120 +4 -1.2471616161E+00 1.252E-05 1.878 +5 -1.2471616036E+00 4.310E-06 1.662 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471616036E+00 (Ha/atom) +Total free energy : -6.2358080178E+00 (Ha) +Band structure energy : -2.8396098486E+00 (Ha) +Exchange correlation energy : -2.4763880767E+00 (Ha) +Self and correction energy : -1.9380149034E+01 (Ha) +Entropy*kb*T : -1.1416026298E-06 (Ha) +Fermi level : -1.6594020599E-02 (Ha) +Average force : 3.2378143042E-03 (Ha/Bohr) +Maximum force : 4.1729214984E-03 (Ha/Bohr) +Time for force calculation : 0.360 (sec) +Relax time : 11.256 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471616352E+00 1.163E-05 1.777 +2 -1.2471615829E+00 7.850E-06 1.777 +3 -1.2471615885E+00 1.892E-06 1.725 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471615885E+00 (Ha/atom) +Total free energy : -6.2358079427E+00 (Ha) +Band structure energy : -2.8396034336E+00 (Ha) +Exchange correlation energy : -2.4763854898E+00 (Ha) +Self and correction energy : -1.9380145441E+01 (Ha) +Entropy*kb*T : -1.1416196029E-06 (Ha) +Fermi level : -1.6591957731E-02 (Ha) +Average force : 3.2401742587E-03 (Ha/Bohr) +Maximum force : 4.1720043519E-03 (Ha/Bohr) +Time for force calculation : 0.360 (sec) +Relax time : 6.789 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471616376E+00 7.922E-07 1.711 +2 -1.2471616710E+00 5.856E-07 1.711 +3 -1.2471616272E+00 7.474E-07 1.628 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471616272E+00 (Ha/atom) +Total free energy : -6.2358081359E+00 (Ha) +Band structure energy : -2.8396047787E+00 (Ha) +Exchange correlation energy : -2.4763855698E+00 (Ha) +Self and correction energy : -1.9380145643E+01 (Ha) +Entropy*kb*T : -1.1416186337E-06 (Ha) +Fermi level : -1.6592220341E-02 (Ha) +Average force : 3.2399468654E-03 (Ha/Bohr) +Maximum force : 4.1722566296E-03 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.737 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471616363E+00 5.896E-07 1.649 +2 -1.2471616682E+00 4.601E-07 1.650 +3 -1.2471616151E+00 8.889E-07 1.624 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471616151E+00 (Ha/atom) +Total free energy : -6.2358080755E+00 (Ha) +Band structure energy : -2.8396049160E+00 (Ha) +Exchange correlation energy : -2.4763854959E+00 (Ha) +Self and correction energy : -1.9380145532E+01 (Ha) +Entropy*kb*T : -1.1416191582E-06 (Ha) +Fermi level : -1.6592188665E-02 (Ha) +Average force : 3.2399181440E-03 (Ha/Bohr) +Maximum force : 4.1723058142E-03 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.654 (sec) +===================================================================== + Self Consistent Field (SCF#7) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471616475E+00 1.399E-06 2.770 +2 -1.2471616097E+00 7.787E-07 2.771 +3 -1.2471615973E+00 1.347E-07 1.639 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471615973E+00 (Ha/atom) +Total free energy : -6.2358079866E+00 (Ha) +Band structure energy : -2.8396057986E+00 (Ha) +Exchange correlation energy : -2.4763863626E+00 (Ha) +Self and correction energy : -1.9380146485E+01 (Ha) +Entropy*kb*T : -1.1416146595E-06 (Ha) +Fermi level : -1.6592646972E-02 (Ha) +Average force : 3.2393914828E-03 (Ha/Bohr) +Maximum force : 4.1726487415E-03 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 7.808 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471655801E+00 5.723E-04 2.295 +2 -1.2471655158E+00 3.471E-04 2.296 +3 -1.2471655392E+00 9.636E-05 2.174 +4 -1.2471655761E+00 2.094E-05 1.954 +5 -1.2471655629E+00 9.405E-06 1.952 +6 -1.2471655874E+00 7.019E-07 1.734 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471655874E+00 (Ha/atom) +Total free energy : -6.2358279370E+00 (Ha) +Band structure energy : -2.8401028135E+00 (Ha) +Exchange correlation energy : -2.4768832449E+00 (Ha) +Self and correction energy : -1.9380053874E+01 (Ha) +Entropy*kb*T : -1.1418910408E-06 (Ha) +Fermi level : -1.6385407877E-02 (Ha) +Average force : 3.0129620081E-03 (Ha/Bohr) +Maximum force : 3.7332891177E-03 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Relax time : 13.526 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2470268467E+00 1.058E-02 2.584 +2 -1.2471484055E+00 7.318E-03 2.585 +3 -1.2471854013E+00 1.862E-03 2.503 +4 -1.2471857311E+00 7.486E-04 2.315 +5 -1.2471858605E+00 1.836E-04 2.215 +6 -1.2471859177E+00 2.493E-05 2.029 +7 -1.2471859385E+00 1.333E-05 1.879 +8 -1.2471859414E+00 2.602E-06 1.910 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471859414E+00 (Ha/atom) +Total free energy : -6.2359297070E+00 (Ha) +Band structure energy : -2.8464937236E+00 (Ha) +Exchange correlation energy : -2.4832569213E+00 (Ha) +Self and correction energy : -1.9379266320E+01 (Ha) +Entropy*kb*T : -1.1507060690E-06 (Ha) +Fermi level : -1.3883179107E-02 (Ha) +Average force : 2.3008297807E-03 (Ha/Bohr) +Maximum force : 4.2626587262E-03 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 18.906 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471861051E+00 3.052E-04 2.321 +2 -1.2471861632E+00 2.057E-04 2.321 +3 -1.2471861450E+00 5.419E-05 2.238 +4 -1.2471861191E+00 9.685E-06 1.987 +5 -1.2471861116E+00 3.600E-06 1.759 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471861116E+00 (Ha/atom) +Total free energy : -6.2359305580E+00 (Ha) +Band structure energy : -2.8463230906E+00 (Ha) +Exchange correlation energy : -2.4830847559E+00 (Ha) +Self and correction energy : -1.9379277385E+01 (Ha) +Entropy*kb*T : -1.1503195436E-06 (Ha) +Fermi level : -1.3945904163E-02 (Ha) +Average force : 2.2599030459E-03 (Ha/Bohr) +Maximum force : 4.1202159207E-03 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 12.028 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471861722E+00 8.925E-06 1.887 +2 -1.2471861237E+00 5.931E-06 1.887 +3 -1.2471861231E+00 1.726E-06 1.758 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471861231E+00 (Ha/atom) +Total free energy : -6.2359306154E+00 (Ha) +Band structure energy : -2.8463278604E+00 (Ha) +Exchange correlation energy : -2.4830899550E+00 (Ha) +Self and correction energy : -1.9379277056E+01 (Ha) +Entropy*kb*T : -1.1503285892E-06 (Ha) +Fermi level : -1.3944105598E-02 (Ha) +Average force : 2.2614137639E-03 (Ha/Bohr) +Maximum force : 4.1249723809E-03 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 7.121 (sec) +===================================================================== + Self Consistent Field (SCF#8) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471861722E+00 6.422E-07 1.850 +2 -1.2471861506E+00 4.880E-07 1.851 +3 -1.2471861118E+00 5.979E-07 1.671 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471861118E+00 (Ha/atom) +Total free energy : -6.2359305590E+00 (Ha) +Band structure energy : -2.8463270750E+00 (Ha) +Exchange correlation energy : -2.4830898638E+00 (Ha) +Self and correction energy : -1.9379277059E+01 (Ha) +Entropy*kb*T : -1.1503285664E-06 (Ha) +Fermi level : -1.3944009824E-02 (Ha) +Average force : 2.2614916235E-03 (Ha/Bohr) +Maximum force : 4.1252805186E-03 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 6.998 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471886509E+00 5.108E-04 2.277 +2 -1.2471886359E+00 3.472E-04 2.277 +3 -1.2471886049E+00 4.110E-05 2.155 +4 -1.2471886428E+00 1.806E-05 1.911 +5 -1.2471886544E+00 4.114E-06 1.900 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471886544E+00 (Ha/atom) +Total free energy : -6.2359432719E+00 (Ha) +Band structure energy : -2.8465996690E+00 (Ha) +Exchange correlation energy : -2.4833605607E+00 (Ha) +Self and correction energy : -1.9379254942E+01 (Ha) +Entropy*kb*T : -1.1518765272E-06 (Ha) +Fermi level : -1.3750924861E-02 (Ha) +Average force : 1.9867621760E-03 (Ha/Bohr) +Maximum force : 3.4823354299E-03 (Ha/Bohr) +Time for force calculation : 0.387 (sec) +Relax time : 11.754 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471949221E+00 4.480E-04 2.175 +2 -1.2471956732E+00 3.104E-04 2.175 +3 -1.2471960457E+00 1.053E-04 2.086 +4 -1.2471961391E+00 1.172E-05 2.034 +5 -1.2471961806E+00 5.026E-06 1.796 +6 -1.2471961768E+00 2.181E-06 1.794 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471961768E+00 (Ha/atom) +Total free energy : -6.2359808839E+00 (Ha) +Band structure energy : -2.8483710069E+00 (Ha) +Exchange correlation energy : -2.4851118444E+00 (Ha) +Self and correction energy : -1.9379191703E+01 (Ha) +Entropy*kb*T : -1.1637014149E-06 (Ha) +Fermi level : -1.2598455362E-02 (Ha) +Average force : 1.2802104689E-03 (Ha/Bohr) +Maximum force : 2.1992945452E-03 (Ha/Bohr) +Time for force calculation : 0.543 (sec) +Relax time : 13.577 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471962295E+00 2.140E-06 1.749 +2 -1.2471962281E+00 1.378E-06 1.749 +3 -1.2471961974E+00 6.542E-07 1.683 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471961974E+00 (Ha/atom) +Total free energy : -6.2359809869E+00 (Ha) +Band structure energy : -2.8483578517E+00 (Ha) +Exchange correlation energy : -2.4850986481E+00 (Ha) +Self and correction energy : -1.9379191657E+01 (Ha) +Entropy*kb*T : -1.1636041339E-06 (Ha) +Fermi level : -1.2606200225E-02 (Ha) +Average force : 1.2720915259E-03 (Ha/Bohr) +Maximum force : 2.1818380559E-03 (Ha/Bohr) +Time for force calculation : 0.366 (sec) +Relax time : 7.042 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471962294E+00 2.424E-07 1.681 +2 -1.2471962405E+00 1.872E-07 1.682 +3 -1.2471962495E+00 9.769E-08 1.569 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471962495E+00 (Ha/atom) +Total free energy : -6.2359812476E+00 (Ha) +Band structure energy : -2.8483592705E+00 (Ha) +Exchange correlation energy : -2.4850998472E+00 (Ha) +Self and correction energy : -1.9379191661E+01 (Ha) +Entropy*kb*T : -1.1636139260E-06 (Ha) +Fermi level : -1.2605433501E-02 (Ha) +Average force : 1.2729449294E-03 (Ha/Bohr) +Maximum force : 2.1835798533E-03 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 6.706 (sec) +===================================================================== + Self Consistent Field (SCF#9) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471962294E+00 2.013E-07 1.623 +2 -1.2471962204E+00 1.614E-07 1.623 +3 -1.2471961701E+00 4.188E-08 1.605 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471961701E+00 (Ha/atom) +Total free energy : -6.2359808507E+00 (Ha) +Band structure energy : -2.8483598198E+00 (Ha) +Exchange correlation energy : -2.4851000045E+00 (Ha) +Self and correction energy : -1.9379191662E+01 (Ha) +Entropy*kb*T : -1.1636146754E-06 (Ha) +Fermi level : -1.2605417268E-02 (Ha) +Average force : 1.2730137615E-03 (Ha/Bohr) +Maximum force : 2.1836781705E-03 (Ha/Bohr) +Time for force calculation : 0.364 (sec) +Relax time : 6.624 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471970506E+00 2.397E-04 2.183 +2 -1.2471970347E+00 1.464E-04 2.184 +3 -1.2471970592E+00 3.220E-05 2.142 +4 -1.2471970047E+00 7.606E-06 1.868 +5 -1.2471969632E+00 3.714E-06 1.764 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2471969632E+00 (Ha/atom) +Total free energy : -6.2359848158E+00 (Ha) +Band structure energy : -2.8482512147E+00 (Ha) +Exchange correlation energy : -2.4849797502E+00 (Ha) +Self and correction energy : -1.9379180813E+01 (Ha) +Entropy*kb*T : -1.1646178954E-06 (Ha) +Fermi level : -1.2550073285E-02 (Ha) +Average force : 1.2128991512E-03 (Ha/Bohr) +Maximum force : 2.0533416008E-03 (Ha/Bohr) +Time for force calculation : 0.359 (sec) +Relax time : 11.268 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472054623E+00 1.679E-04 2.009 +2 -1.2472058245E+00 1.206E-04 2.010 +3 -1.2472059549E+00 8.461E-05 1.802 +4 -1.2472059537E+00 2.345E-05 1.974 +5 -1.2472059807E+00 7.170E-06 1.763 +6 -1.2472059565E+00 2.016E-06 1.674 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472059565E+00 (Ha/atom) +Total free energy : -6.2360297825E+00 (Ha) +Band structure energy : -2.8459600375E+00 (Ha) +Exchange correlation energy : -2.4826548848E+00 (Ha) +Self and correction energy : -1.9379127822E+01 (Ha) +Entropy*kb*T : -1.1941632146E-06 (Ha) +Fermi level : -1.1767395474E-02 (Ha) +Average force : 1.1899824912E-03 (Ha/Bohr) +Maximum force : 2.3231147206E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 12.518 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472060300E+00 2.020E-06 1.631 +2 -1.2472060302E+00 1.635E-06 1.632 +3 -1.2472060279E+00 1.124E-06 1.544 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472060279E+00 (Ha/atom) +Total free energy : -6.2360301393E+00 (Ha) +Band structure energy : -2.8459334458E+00 (Ha) +Exchange correlation energy : -2.4826329036E+00 (Ha) +Self and correction energy : -1.9379128915E+01 (Ha) +Entropy*kb*T : -1.1944110885E-06 (Ha) +Fermi level : -1.1764082899E-02 (Ha) +Average force : 1.2000473609E-03 (Ha/Bohr) +Maximum force : 2.3459735578E-03 (Ha/Bohr) +Time for force calculation : 0.365 (sec) +Relax time : 6.482 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472060315E+00 6.200E-07 1.800 +2 -1.2472060234E+00 4.432E-07 1.802 +3 -1.2472059953E+00 3.358E-07 1.622 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472059953E+00 (Ha/atom) +Total free energy : -6.2360299764E+00 (Ha) +Band structure energy : -2.8459333342E+00 (Ha) +Exchange correlation energy : -2.4826310142E+00 (Ha) +Self and correction energy : -1.9379128989E+01 (Ha) +Entropy*kb*T : -1.1944276158E-06 (Ha) +Fermi level : -1.1763959283E-02 (Ha) +Average force : 1.2007735368E-03 (Ha/Bohr) +Maximum force : 2.3477289406E-03 (Ha/Bohr) +Time for force calculation : 0.362 (sec) +Relax time : 6.824 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472060314E+00 2.471E-07 1.623 +2 -1.2472060472E+00 2.026E-07 1.623 +3 -1.2472059988E+00 5.496E-07 1.632 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472059988E+00 (Ha/atom) +Total free energy : -6.2360299939E+00 (Ha) +Band structure energy : -2.8459336364E+00 (Ha) +Exchange correlation energy : -2.4826310525E+00 (Ha) +Self and correction energy : -1.9379128981E+01 (Ha) +Entropy*kb*T : -1.1944258177E-06 (Ha) +Fermi level : -1.1763992099E-02 (Ha) +Average force : 1.2006834268E-03 (Ha/Bohr) +Maximum force : 2.3475485149E-03 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.646 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472060314E+00 5.371E-07 1.654 +2 -1.2472060653E+00 4.203E-07 1.655 +3 -1.2472060097E+00 8.577E-07 1.619 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472060097E+00 (Ha/atom) +Total free energy : -6.2360300484E+00 (Ha) +Band structure energy : -2.8459335238E+00 (Ha) +Exchange correlation energy : -2.4826309425E+00 (Ha) +Self and correction energy : -1.9379128983E+01 (Ha) +Entropy*kb*T : -1.1944264186E-06 (Ha) +Fermi level : -1.1763977892E-02 (Ha) +Average force : 1.2007024481E-03 (Ha/Bohr) +Maximum force : 2.3475910056E-03 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.665 (sec) +===================================================================== + Self Consistent Field (SCF#10) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472060326E+00 7.922E-07 1.667 +2 -1.2472059733E+00 6.301E-07 1.668 +3 -1.2472059193E+00 7.472E-07 1.626 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472059193E+00 (Ha/atom) +Total free energy : -6.2360295966E+00 (Ha) +Band structure energy : -2.8459325190E+00 (Ha) +Exchange correlation energy : -2.4826300248E+00 (Ha) +Self and correction energy : -1.9379129044E+01 (Ha) +Entropy*kb*T : -1.1944397142E-06 (Ha) +Fermi level : -1.1763846103E-02 (Ha) +Average force : 1.2012983935E-03 (Ha/Bohr) +Maximum force : 2.3490353021E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 8.375 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472070839E+00 2.968E-04 2.201 +2 -1.2472069757E+00 1.958E-04 2.201 +3 -1.2472070479E+00 4.179E-05 2.180 +4 -1.2472070953E+00 6.439E-06 1.972 +5 -1.2472071479E+00 3.716E-06 1.693 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472071479E+00 (Ha/atom) +Total free energy : -6.2360357396E+00 (Ha) +Band structure energy : -2.8458388316E+00 (Ha) +Exchange correlation energy : -2.4825382189E+00 (Ha) +Self and correction energy : -1.9379145470E+01 (Ha) +Entropy*kb*T : -1.1956947990E-06 (Ha) +Fermi level : -1.1719851338E-02 (Ha) +Average force : 1.0231005992E-03 (Ha/Bohr) +Maximum force : 1.9759594809E-03 (Ha/Bohr) +Time for force calculation : 0.379 (sec) +Relax time : 11.489 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472103285E+00 2.764E-04 2.114 +2 -1.2472108322E+00 1.929E-04 2.115 +3 -1.2472110717E+00 3.782E-05 2.025 +4 -1.2472111125E+00 6.736E-06 1.769 +5 -1.2472111289E+00 2.320E-06 1.756 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472111289E+00 (Ha/atom) +Total free energy : -6.2360556443E+00 (Ha) +Band structure energy : -2.8453351713E+00 (Ha) +Exchange correlation energy : -2.4820237503E+00 (Ha) +Self and correction energy : -1.9379275742E+01 (Ha) +Entropy*kb*T : -1.2030835017E-06 (Ha) +Fermi level : -1.1540587937E-02 (Ha) +Average force : 4.6041885981E-04 (Ha/Bohr) +Maximum force : 6.2246392732E-04 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 11.114 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472111471E+00 1.460E-06 1.754 +2 -1.2472111318E+00 9.946E-07 1.755 +3 -1.2472111015E+00 2.937E-07 1.669 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472111015E+00 (Ha/atom) +Total free energy : -6.2360555077E+00 (Ha) +Band structure energy : -2.8453422698E+00 (Ha) +Exchange correlation energy : -2.4820265702E+00 (Ha) +Self and correction energy : -1.9379274665E+01 (Ha) +Entropy*kb*T : -1.2030443646E-06 (Ha) +Fermi level : -1.1541751774E-02 (Ha) +Average force : 4.5819815743E-04 (Ha/Bohr) +Maximum force : 6.1772790954E-04 (Ha/Bohr) +Time for force calculation : 0.379 (sec) +Relax time : 6.955 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472111513E+00 4.526E-07 1.679 +2 -1.2472111660E+00 3.261E-07 1.680 +3 -1.2472111915E+00 5.786E-08 1.625 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472111915E+00 (Ha/atom) +Total free energy : -6.2360559576E+00 (Ha) +Band structure energy : -2.8453404152E+00 (Ha) +Exchange correlation energy : -2.4820255722E+00 (Ha) +Self and correction energy : -1.9379274968E+01 (Ha) +Entropy*kb*T : -1.2030553834E-06 (Ha) +Fermi level : -1.1541456969E-02 (Ha) +Average force : 4.5880992823E-04 (Ha/Bohr) +Maximum force : 6.1922862685E-04 (Ha/Bohr) +Time for force calculation : 0.382 (sec) +Relax time : 6.774 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472111530E+00 3.490E-07 1.664 +2 -1.2472111324E+00 2.784E-07 1.665 +3 -1.2472110878E+00 3.303E-07 1.647 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472110878E+00 (Ha/atom) +Total free energy : -6.2360554389E+00 (Ha) +Band structure energy : -2.8453408485E+00 (Ha) +Exchange correlation energy : -2.4820253193E+00 (Ha) +Self and correction energy : -1.9379275084E+01 (Ha) +Entropy*kb*T : -1.2030594330E-06 (Ha) +Fermi level : -1.1541440116E-02 (Ha) +Average force : 4.5907868314E-04 (Ha/Bohr) +Maximum force : 6.1993899467E-04 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.765 (sec) +===================================================================== + Self Consistent Field (SCF#11) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472111529E+00 1.172E-07 1.658 +2 -1.2472111589E+00 9.215E-08 1.658 +3 -1.2472111721E+00 2.248E-08 1.557 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472111721E+00 (Ha/atom) +Total free energy : -6.2360558604E+00 (Ha) +Band structure energy : -2.8453402665E+00 (Ha) +Exchange correlation energy : -2.4820251970E+00 (Ha) +Self and correction energy : -1.9379275079E+01 (Ha) +Entropy*kb*T : -1.2030592355E-06 (Ha) +Fermi level : -1.1541405716E-02 (Ha) +Average force : 4.5902124207E-04 (Ha/Bohr) +Maximum force : 6.1971903532E-04 (Ha/Bohr) +Time for force calculation : 0.385 (sec) +Relax time : 6.715 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472116242E+00 8.175E-05 2.170 +2 -1.2472115144E+00 5.125E-05 2.171 +3 -1.2472115035E+00 1.353E-05 2.082 +4 -1.2472115803E+00 3.053E-06 1.806 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472115803E+00 (Ha/atom) +Total free energy : -6.2360579013E+00 (Ha) +Band structure energy : -2.8454056104E+00 (Ha) +Exchange correlation energy : -2.4820962141E+00 (Ha) +Self and correction energy : -1.9379305711E+01 (Ha) +Entropy*kb*T : -1.2032140101E-06 (Ha) +Fermi level : -1.1527341767E-02 (Ha) +Average force : 4.2791413474E-04 (Ha/Bohr) +Maximum force : 5.9646836040E-04 (Ha/Bohr) +Time for force calculation : 0.496 (sec) +Relax time : 9.700 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472169421E+00 4.027E-04 2.042 +2 -1.2472170701E+00 2.809E-04 2.043 +3 -1.2472173020E+00 2.832E-05 2.156 +4 -1.2472173109E+00 5.314E-06 1.794 +5 -1.2472173246E+00 1.450E-06 1.764 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472173246E+00 (Ha/atom) +Total free energy : -6.2360866231E+00 (Ha) +Band structure energy : -2.8463536706E+00 (Ha) +Exchange correlation energy : -2.4830266082E+00 (Ha) +Self and correction energy : -1.9379724599E+01 (Ha) +Entropy*kb*T : -1.2034328154E-06 (Ha) +Fermi level : -1.1366080372E-02 (Ha) +Average force : 4.0677996944E-04 (Ha/Bohr) +Maximum force : 6.5329662039E-04 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 11.228 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472174606E+00 2.908E-05 1.809 +2 -1.2472174963E+00 2.038E-05 1.810 +3 -1.2472174439E+00 8.272E-07 1.762 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472174439E+00 (Ha/atom) +Total free energy : -6.2360872196E+00 (Ha) +Band structure energy : -2.8463713709E+00 (Ha) +Exchange correlation energy : -2.4830417182E+00 (Ha) +Self and correction energy : -1.9379731832E+01 (Ha) +Entropy*kb*T : -1.2034172662E-06 (Ha) +Fermi level : -1.1363786986E-02 (Ha) +Average force : 4.1149837349E-04 (Ha/Bohr) +Maximum force : 6.6693455473E-04 (Ha/Bohr) +Time for force calculation : 0.378 (sec) +Relax time : 7.106 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472174723E+00 2.902E-05 1.801 +2 -1.2472175096E+00 2.034E-05 1.801 +3 -1.2472174572E+00 9.618E-07 1.784 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472174572E+00 (Ha/atom) +Total free energy : -6.2360872858E+00 (Ha) +Band structure energy : -2.8463735645E+00 (Ha) +Exchange correlation energy : -2.4830439472E+00 (Ha) +Self and correction energy : -1.9379732871E+01 (Ha) +Entropy*kb*T : -1.2034144453E-06 (Ha) +Fermi level : -1.1363425146E-02 (Ha) +Average force : 4.1215638125E-04 (Ha/Bohr) +Maximum force : 6.6895674321E-04 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 7.067 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472174860E+00 9.829E-07 1.720 +2 -1.2472175495E+00 7.083E-07 1.721 +3 -1.2472174742E+00 9.464E-07 1.662 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472174742E+00 (Ha/atom) +Total free energy : -6.2360873710E+00 (Ha) +Band structure energy : -2.8463733091E+00 (Ha) +Exchange correlation energy : -2.4830439349E+00 (Ha) +Self and correction energy : -1.9379732795E+01 (Ha) +Entropy*kb*T : -1.2034147694E-06 (Ha) +Fermi level : -1.1363487082E-02 (Ha) +Average force : 4.1212934596E-04 (Ha/Bohr) +Maximum force : 6.6878512007E-04 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 6.847 (sec) +===================================================================== + Self Consistent Field (SCF#12) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472174864E+00 1.259E-06 1.616 +2 -1.2472175315E+00 9.141E-07 1.616 +3 -1.2472174737E+00 8.378E-07 1.674 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472174737E+00 (Ha/atom) +Total free energy : -6.2360873686E+00 (Ha) +Band structure energy : -2.8463734761E+00 (Ha) +Exchange correlation energy : -2.4830441168E+00 (Ha) +Self and correction energy : -1.9379732830E+01 (Ha) +Entropy*kb*T : -1.2034146640E-06 (Ha) +Fermi level : -1.1363492159E-02 (Ha) +Average force : 4.1215399553E-04 (Ha/Bohr) +Maximum force : 6.6883337380E-04 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.706 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472180745E+00 1.183E-04 2.175 +2 -1.2472180539E+00 7.544E-05 2.175 +3 -1.2472180745E+00 1.745E-05 2.084 +4 -1.2472180314E+00 3.363E-06 1.866 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472180314E+00 (Ha/atom) +Total free energy : -6.2360901572E+00 (Ha) +Band structure energy : -2.8464323053E+00 (Ha) +Exchange correlation energy : -2.4830949957E+00 (Ha) +Self and correction energy : -1.9379775351E+01 (Ha) +Entropy*kb*T : -1.2032004415E-06 (Ha) +Fermi level : -1.1356897167E-02 (Ha) +Average force : 3.7465261578E-04 (Ha/Bohr) +Maximum force : 5.7741135918E-04 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 9.514 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472231227E+00 9.724E-05 1.801 +2 -1.2472232160E+00 6.673E-05 1.801 +3 -1.2472232814E+00 2.551E-05 1.788 +4 -1.2472233005E+00 3.393E-06 1.683 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472233005E+00 (Ha/atom) +Total free energy : -6.2361165023E+00 (Ha) +Band structure energy : -2.8469386520E+00 (Ha) +Exchange correlation energy : -2.4835953941E+00 (Ha) +Self and correction energy : -1.9380185325E+01 (Ha) +Entropy*kb*T : -1.2006875088E-06 (Ha) +Fermi level : -1.1298889909E-02 (Ha) +Average force : 3.9786494745E-04 (Ha/Bohr) +Maximum force : 5.3457140837E-04 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 8.648 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472233038E+00 1.788E-06 1.662 +2 -1.2472232834E+00 8.705E-07 1.662 +3 -1.2472232799E+00 1.571E-07 1.557 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472232799E+00 (Ha/atom) +Total free energy : -6.2361163996E+00 (Ha) +Band structure energy : -2.8469347319E+00 (Ha) +Exchange correlation energy : -2.4835950418E+00 (Ha) +Self and correction energy : -1.9380184175E+01 (Ha) +Entropy*kb*T : -1.2006962947E-06 (Ha) +Fermi level : -1.1298888532E-02 (Ha) +Average force : 3.9613527323E-04 (Ha/Bohr) +Maximum force : 5.3151838371E-04 (Ha/Bohr) +Time for force calculation : 0.353 (sec) +Relax time : 6.525 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472233141E+00 3.602E-07 1.647 +2 -1.2472233143E+00 2.656E-07 1.648 +3 -1.2472232738E+00 2.377E-07 1.605 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472232738E+00 (Ha/atom) +Total free energy : -6.2361163689E+00 (Ha) +Band structure energy : -2.8469369696E+00 (Ha) +Exchange correlation energy : -2.4835960824E+00 (Ha) +Self and correction energy : -1.9380185058E+01 (Ha) +Entropy*kb*T : -1.2006895764E-06 (Ha) +Fermi level : -1.1298902126E-02 (Ha) +Average force : 3.9694738853E-04 (Ha/Bohr) +Maximum force : 5.3266759682E-04 (Ha/Bohr) +Time for force calculation : 0.365 (sec) +Relax time : 6.615 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472233459E+00 3.073E-06 1.734 +2 -1.2472233548E+00 1.693E-06 1.735 +3 -1.2472232917E+00 7.291E-07 1.742 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472232917E+00 (Ha/atom) +Total free energy : -6.2361164586E+00 (Ha) +Band structure energy : -2.8469401522E+00 (Ha) +Exchange correlation energy : -2.4835993119E+00 (Ha) +Self and correction energy : -1.9380187792E+01 (Ha) +Entropy*kb*T : -1.2006681924E-06 (Ha) +Fermi level : -1.1298527545E-02 (Ha) +Average force : 3.9946735931E-04 (Ha/Bohr) +Maximum force : 5.3649185675E-04 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 6.863 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472233473E+00 7.216E-07 1.664 +2 -1.2472233926E+00 5.496E-07 1.665 +3 -1.2472233378E+00 9.219E-07 1.632 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472233378E+00 (Ha/atom) +Total free energy : -6.2361166888E+00 (Ha) +Band structure energy : -2.8469403544E+00 (Ha) +Exchange correlation energy : -2.4835993418E+00 (Ha) +Self and correction energy : -1.9380187906E+01 (Ha) +Entropy*kb*T : -1.2006672539E-06 (Ha) +Fermi level : -1.1298553084E-02 (Ha) +Average force : 3.9963928231E-04 (Ha/Bohr) +Maximum force : 5.3669890952E-04 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.686 (sec) +===================================================================== + Self Consistent Field (SCF#13) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472233468E+00 7.532E-07 1.673 +2 -1.2472233915E+00 5.714E-07 1.673 +3 -1.2472233296E+00 9.739E-07 1.634 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472233296E+00 (Ha/atom) +Total free energy : -6.2361166482E+00 (Ha) +Band structure energy : -2.8469403988E+00 (Ha) +Exchange correlation energy : -2.4835993499E+00 (Ha) +Self and correction energy : -1.9380187869E+01 (Ha) +Entropy*kb*T : -1.2006675656E-06 (Ha) +Fermi level : -1.1298567119E-02 (Ha) +Average force : 3.9960727237E-04 (Ha/Bohr) +Maximum force : 5.3661164500E-04 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.719 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472238539E+00 1.021E-04 2.085 +2 -1.2472238408E+00 5.705E-05 2.086 +3 -1.2472238430E+00 1.669E-05 1.966 +4 -1.2472238070E+00 1.680E-06 1.843 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472238070E+00 (Ha/atom) +Total free energy : -6.2361190352E+00 (Ha) +Band structure energy : -2.8469288802E+00 (Ha) +Exchange correlation energy : -2.4835831940E+00 (Ha) +Self and correction energy : -1.9380225519E+01 (Ha) +Entropy*kb*T : -1.2003788190E-06 (Ha) +Fermi level : -1.1300521898E-02 (Ha) +Average force : 3.9618399719E-04 (Ha/Bohr) +Maximum force : 5.2632016543E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 9.293 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472071980E+00 1.128E-02 2.561 +2 -1.2472373044E+00 7.608E-03 2.561 +3 -1.2472646959E+00 2.015E-03 2.479 +4 -1.2472658072E+00 3.300E-04 2.324 +5 -1.2472658178E+00 1.338E-04 2.013 +6 -1.2472658623E+00 2.365E-05 2.031 +7 -1.2472658269E+00 5.057E-06 1.872 +8 -1.2472658686E+00 2.407E-06 1.714 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472658686E+00 (Ha/atom) +Total free energy : -6.2363293428E+00 (Ha) +Band structure energy : -2.8457278277E+00 (Ha) +Exchange correlation energy : -2.4821685956E+00 (Ha) +Self and correction energy : -1.9383892432E+01 (Ha) +Entropy*kb*T : -1.1832719505E-06 (Ha) +Fermi level : -1.1537700618E-02 (Ha) +Average force : 1.3303109537E-03 (Ha/Bohr) +Maximum force : 2.2359160849E-03 (Ha/Bohr) +Time for force calculation : 0.380 (sec) +Relax time : 18.407 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472565050E+00 2.030E-03 2.540 +2 -1.2472573979E+00 1.366E-03 2.541 +3 -1.2472583733E+00 3.605E-04 2.336 +4 -1.2472584590E+00 5.801E-05 2.246 +5 -1.2472584425E+00 2.034E-05 1.892 +6 -1.2472584302E+00 3.944E-06 1.900 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472584302E+00 (Ha/atom) +Total free energy : -6.2362921509E+00 (Ha) +Band structure energy : -2.8459551115E+00 (Ha) +Exchange correlation energy : -2.4824336152E+00 (Ha) +Self and correction energy : -1.9383159601E+01 (Ha) +Entropy*kb*T : -1.1856573503E-06 (Ha) +Fermi level : -1.1480730769E-02 (Ha) +Average force : 1.0823655723E-03 (Ha/Bohr) +Maximum force : 1.8304809610E-03 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 14.397 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472588040E+00 9.123E-05 2.131 +2 -1.2472587931E+00 6.133E-05 2.132 +3 -1.2472588197E+00 1.624E-05 2.009 +4 -1.2472587794E+00 2.590E-06 1.870 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472587794E+00 (Ha/atom) +Total free energy : -6.2362938972E+00 (Ha) +Band structure energy : -2.8459459302E+00 (Ha) +Exchange correlation energy : -2.4824209880E+00 (Ha) +Self and correction energy : -1.9383192966E+01 (Ha) +Entropy*kb*T : -1.1855578937E-06 (Ha) +Fermi level : -1.1483361074E-02 (Ha) +Average force : 1.0930094224E-03 (Ha/Bohr) +Maximum force : 1.8464248549E-03 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 9.460 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472589914E+00 2.842E-05 1.751 +2 -1.2472589214E+00 1.990E-05 1.752 +3 -1.2472589224E+00 6.457E-07 1.776 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472589224E+00 (Ha/atom) +Total free energy : -6.2362946121E+00 (Ha) +Band structure energy : -2.8459407403E+00 (Ha) +Exchange correlation energy : -2.4824149952E+00 (Ha) +Self and correction energy : -1.9383211352E+01 (Ha) +Entropy*kb*T : -1.1855148485E-06 (Ha) +Fermi level : -1.1484820934E-02 (Ha) +Average force : 1.0993899721E-03 (Ha/Bohr) +Maximum force : 1.8570195024E-03 (Ha/Bohr) +Time for force calculation : 0.384 (sec) +Relax time : 7.001 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472588919E+00 1.245E-05 1.787 +2 -1.2472588806E+00 8.744E-06 1.788 +3 -1.2472588968E+00 1.448E-07 1.675 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472588968E+00 (Ha/atom) +Total free energy : -6.2362944838E+00 (Ha) +Band structure energy : -2.8459420407E+00 (Ha) +Exchange correlation energy : -2.4824178635E+00 (Ha) +Self and correction energy : -1.9383202247E+01 (Ha) +Entropy*kb*T : -1.1855306792E-06 (Ha) +Fermi level : -1.1483961118E-02 (Ha) +Average force : 1.0961445862E-03 (Ha/Bohr) +Maximum force : 1.8516671423E-03 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 6.976 (sec) +===================================================================== + Self Consistent Field (SCF#14) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472589104E+00 1.182E-06 1.712 +2 -1.2472589128E+00 8.288E-07 1.713 +3 -1.2472589173E+00 1.803E-08 1.619 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472589173E+00 (Ha/atom) +Total free energy : -6.2362945865E+00 (Ha) +Band structure energy : -2.8459425089E+00 (Ha) +Exchange correlation energy : -2.4824176886E+00 (Ha) +Self and correction energy : -1.9383202865E+01 (Ha) +Entropy*kb*T : -1.1855286080E-06 (Ha) +Fermi level : -1.1484093715E-02 (Ha) +Average force : 1.0963197063E-03 (Ha/Bohr) +Maximum force : 1.8519250388E-03 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 6.855 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472638181E+00 2.369E-04 2.156 +2 -1.2472637283E+00 1.617E-04 2.157 +3 -1.2472637124E+00 2.264E-05 2.186 +4 -1.2472637927E+00 1.020E-05 1.905 +5 -1.2472638373E+00 3.157E-06 1.870 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472638373E+00 (Ha/atom) +Total free energy : -6.2363191866E+00 (Ha) +Band structure energy : -2.8458674352E+00 (Ha) +Exchange correlation energy : -2.4823239740E+00 (Ha) +Self and correction energy : -1.9383615924E+01 (Ha) +Entropy*kb*T : -1.1844050484E-06 (Ha) +Fermi level : -1.1505237084E-02 (Ha) +Average force : 1.0371910627E-03 (Ha/Bohr) +Maximum force : 1.6615538195E-03 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 11.621 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472684211E+00 1.141E-02 2.615 +2 -1.2472911033E+00 7.632E-03 2.616 +3 -1.2473162763E+00 2.150E-03 2.496 +4 -1.2473176496E+00 3.094E-04 2.313 +5 -1.2473175948E+00 1.291E-04 2.086 +6 -1.2473176906E+00 2.200E-05 1.989 +7 -1.2473176636E+00 5.292E-06 1.911 +8 -1.2473176926E+00 2.429E-06 1.636 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473176926E+00 (Ha/atom) +Total free energy : -6.2365884632E+00 (Ha) +Band structure energy : -2.8449386756E+00 (Ha) +Exchange correlation energy : -2.4811277950E+00 (Ha) +Self and correction energy : -1.9388744936E+01 (Ha) +Entropy*kb*T : -1.1635746632E-06 (Ha) +Fermi level : -1.1915135005E-02 (Ha) +Average force : 1.0502432005E-03 (Ha/Bohr) +Maximum force : 1.6324900449E-03 (Ha/Bohr) +Time for force calculation : 0.361 (sec) +Relax time : 18.457 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473165780E+00 2.541E-04 2.244 +2 -1.2473164846E+00 1.694E-04 2.245 +3 -1.2473165517E+00 4.779E-05 2.144 +4 -1.2473165753E+00 7.136E-06 1.936 +5 -1.2473165855E+00 2.517E-06 1.723 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473165855E+00 (Ha/atom) +Total free energy : -6.2365829273E+00 (Ha) +Band structure energy : -2.8449636743E+00 (Ha) +Exchange correlation energy : -2.4811572045E+00 (Ha) +Self and correction energy : -1.9388630861E+01 (Ha) +Entropy*kb*T : -1.1636189487E-06 (Ha) +Fermi level : -1.1903873218E-02 (Ha) +Average force : 1.0304764871E-03 (Ha/Bohr) +Maximum force : 1.6191505350E-03 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 11.490 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473167062E+00 2.014E-05 1.946 +2 -1.2473166627E+00 1.327E-05 1.947 +3 -1.2473166736E+00 4.079E-06 1.790 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473166736E+00 (Ha/atom) +Total free energy : -6.2365833680E+00 (Ha) +Band structure energy : -2.8449623153E+00 (Ha) +Exchange correlation energy : -2.4811546102E+00 (Ha) +Self and correction energy : -1.9388639829E+01 (Ha) +Entropy*kb*T : -1.1635836748E-06 (Ha) +Fermi level : -1.1904840256E-02 (Ha) +Average force : 1.0321623055E-03 (Ha/Bohr) +Maximum force : 1.6193758952E-03 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 7.114 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473166983E+00 1.653E-06 1.742 +2 -1.2473166746E+00 7.980E-07 1.743 +3 -1.2473166660E+00 1.355E-07 1.602 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473166660E+00 (Ha/atom) +Total free energy : -6.2365833302E+00 (Ha) +Band structure energy : -2.8449627323E+00 (Ha) +Exchange correlation energy : -2.4811548410E+00 (Ha) +Self and correction energy : -1.9388638970E+01 (Ha) +Entropy*kb*T : -1.1635881917E-06 (Ha) +Fermi level : -1.1904796208E-02 (Ha) +Average force : 1.0320668459E-03 (Ha/Bohr) +Maximum force : 1.6203255606E-03 (Ha/Bohr) +Time for force calculation : 0.359 (sec) +Relax time : 6.665 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473167035E+00 2.058E-07 1.674 +2 -1.2473167154E+00 1.625E-07 1.674 +3 -1.2473167492E+00 4.522E-08 1.584 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473167492E+00 (Ha/atom) +Total free energy : -6.2365837462E+00 (Ha) +Band structure energy : -2.8449626881E+00 (Ha) +Exchange correlation energy : -2.4811546794E+00 (Ha) +Self and correction energy : -1.9388639531E+01 (Ha) +Entropy*kb*T : -1.1635852745E-06 (Ha) +Fermi level : -1.1904896545E-02 (Ha) +Average force : 1.0321867140E-03 (Ha/Bohr) +Maximum force : 1.6204147237E-03 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 6.643 (sec) +===================================================================== + Self Consistent Field (SCF#15) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473167074E+00 7.256E-07 1.687 +2 -1.2473167049E+00 5.369E-07 1.688 +3 -1.2473166723E+00 5.850E-07 1.664 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473166723E+00 (Ha/atom) +Total free energy : -6.2365833616E+00 (Ha) +Band structure energy : -2.8449631180E+00 (Ha) +Exchange correlation energy : -2.4811546120E+00 (Ha) +Self and correction energy : -1.9388639945E+01 (Ha) +Entropy*kb*T : -1.1635842719E-06 (Ha) +Fermi level : -1.1904963097E-02 (Ha) +Average force : 1.0322725006E-03 (Ha/Bohr) +Maximum force : 1.6202812928E-03 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.755 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473202746E+00 2.125E-04 2.270 +2 -1.2473201673E+00 1.200E-04 2.270 +3 -1.2473201749E+00 3.693E-05 2.131 +4 -1.2473202151E+00 7.509E-06 1.850 +5 -1.2473202349E+00 3.175E-06 1.741 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473202349E+00 (Ha/atom) +Total free energy : -6.2366011747E+00 (Ha) +Band structure energy : -2.8450709676E+00 (Ha) +Exchange correlation energy : -2.4812563008E+00 (Ha) +Self and correction energy : -1.9388953586E+01 (Ha) +Entropy*kb*T : -1.1630750668E-06 (Ha) +Fermi level : -1.1897917842E-02 (Ha) +Average force : 9.9739893188E-04 (Ha/Bohr) +Maximum force : 1.5752260021E-03 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 11.387 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2470352912E+00 1.465E-02 2.534 +2 -1.2473182098E+00 1.007E-02 2.535 +3 -1.2473868715E+00 3.069E-03 2.505 +4 -1.2473880390E+00 1.318E-03 2.297 +5 -1.2473887387E+00 2.299E-04 2.181 +6 -1.2473886959E+00 3.764E-05 2.080 +7 -1.2473887802E+00 2.150E-05 1.878 +8 -1.2473887850E+00 4.026E-06 1.875 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473887850E+00 (Ha/atom) +Total free energy : -6.2369439251E+00 (Ha) +Band structure energy : -2.8479641499E+00 (Ha) +Exchange correlation energy : -2.4837736273E+00 (Ha) +Self and correction energy : -1.9394945463E+01 (Ha) +Entropy*kb*T : -1.1353552326E-06 (Ha) +Fermi level : -1.1842377202E-02 (Ha) +Average force : 1.4650741422E-03 (Ha/Bohr) +Maximum force : 2.5467452611E-03 (Ha/Bohr) +Time for force calculation : 0.361 (sec) +Relax time : 18.709 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473888582E+00 1.686E-03 2.527 +2 -1.2473894395E+00 1.100E-03 2.528 +3 -1.2473900851E+00 3.692E-04 2.356 +4 -1.2473901598E+00 3.963E-05 2.096 +5 -1.2473901943E+00 1.754E-05 1.874 +6 -1.2473902177E+00 3.091E-06 1.846 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473902177E+00 (Ha/atom) +Total free energy : -6.2369510884E+00 (Ha) +Band structure energy : -2.8482095735E+00 (Ha) +Exchange correlation energy : -2.4839887908E+00 (Ha) +Self and correction energy : -1.9395017526E+01 (Ha) +Entropy*kb*T : -1.1349739738E-06 (Ha) +Fermi level : -1.1845359647E-02 (Ha) +Average force : 1.5729421174E-03 (Ha/Bohr) +Maximum force : 2.7914330983E-03 (Ha/Bohr) +Time for force calculation : 0.383 (sec) +Relax time : 14.085 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473902849E+00 2.321E-04 2.400 +2 -1.2473902322E+00 1.515E-04 2.401 +3 -1.2473902412E+00 5.075E-05 2.224 +4 -1.2473902454E+00 5.382E-06 2.142 +5 -1.2473903142E+00 2.494E-06 1.754 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473903142E+00 (Ha/atom) +Total free energy : -6.2369515712E+00 (Ha) +Band structure energy : -2.8482440820E+00 (Ha) +Exchange correlation energy : -2.4840185241E+00 (Ha) +Self and correction energy : -1.9395018095E+01 (Ha) +Entropy*kb*T : -1.1348691572E-06 (Ha) +Fermi level : -1.1846274867E-02 (Ha) +Average force : 1.5881798504E-03 (Ha/Bohr) +Maximum force : 2.8255095478E-03 (Ha/Bohr) +Time for force calculation : 0.378 (sec) +Relax time : 12.005 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473903044E+00 1.391E-06 1.739 +2 -1.2473902646E+00 9.914E-07 1.740 +3 -1.2473902439E+00 3.795E-07 1.657 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473902439E+00 (Ha/atom) +Total free energy : -6.2369512195E+00 (Ha) +Band structure energy : -2.8482449502E+00 (Ha) +Exchange correlation energy : -2.4840161152E+00 (Ha) +Self and correction energy : -1.9395018128E+01 (Ha) +Entropy*kb*T : -1.1348775317E-06 (Ha) +Fermi level : -1.1846506790E-02 (Ha) +Average force : 1.5874535987E-03 (Ha/Bohr) +Maximum force : 2.8238557437E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 6.827 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473903209E+00 6.132E-07 1.676 +2 -1.2473903419E+00 3.703E-07 1.677 +3 -1.2473903408E+00 2.710E-07 1.534 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473903408E+00 (Ha/atom) +Total free energy : -6.2369517040E+00 (Ha) +Band structure energy : -2.8482504473E+00 (Ha) +Exchange correlation energy : -2.4840213360E+00 (Ha) +Self and correction energy : -1.9395018009E+01 (Ha) +Entropy*kb*T : -1.1348569849E-06 (Ha) +Fermi level : -1.1846588216E-02 (Ha) +Average force : 1.5902995605E-03 (Ha/Bohr) +Maximum force : 2.8303056184E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 6.648 (sec) +===================================================================== + Self Consistent Field (SCF#16) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473902959E+00 7.729E-07 1.711 +2 -1.2473903065E+00 4.768E-07 1.712 +3 -1.2473903277E+00 3.783E-07 1.613 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473903277E+00 (Ha/atom) +Total free energy : -6.2369516383E+00 (Ha) +Band structure energy : -2.8482402986E+00 (Ha) +Exchange correlation energy : -2.4840135247E+00 (Ha) +Self and correction energy : -1.9395018158E+01 (Ha) +Entropy*kb*T : -1.1348868366E-06 (Ha) +Fermi level : -1.1846323424E-02 (Ha) +Average force : 1.5860434998E-03 (Ha/Bohr) +Maximum force : 2.8207796535E-03 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 6.812 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473927282E+00 3.686E-04 2.285 +2 -1.2473928345E+00 2.457E-04 2.286 +3 -1.2473928115E+00 4.297E-05 2.287 +4 -1.2473927726E+00 1.509E-05 1.932 +5 -1.2473927614E+00 5.086E-06 1.918 +6 -1.2473927545E+00 6.994E-07 1.808 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473927545E+00 (Ha/atom) +Total free energy : -6.2369637724E+00 (Ha) +Band structure energy : -2.8483838102E+00 (Ha) +Exchange correlation energy : -2.4841249598E+00 (Ha) +Self and correction energy : -1.9395065328E+01 (Ha) +Entropy*kb*T : -1.1356519633E-06 (Ha) +Fermi level : -1.1805455584E-02 (Ha) +Average force : 1.4304966814E-03 (Ha/Bohr) +Maximum force : 2.4436586340E-03 (Ha/Bohr) +Time for force calculation : 0.543 (sec) +Relax time : 13.885 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472550096E+00 1.604E-02 2.631 +2 -1.2473140395E+00 1.075E-02 2.632 +3 -1.2473679561E+00 3.089E-03 2.571 +4 -1.2473709204E+00 4.007E-04 2.424 +5 -1.2473709525E+00 1.843E-04 2.157 +6 -1.2473709598E+00 3.228E-05 2.146 +7 -1.2473709245E+00 8.771E-06 1.912 +8 -1.2473709225E+00 2.917E-06 1.738 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473709225E+00 (Ha/atom) +Total free energy : -6.2368546123E+00 (Ha) +Band structure energy : -2.8493187581E+00 (Ha) +Exchange correlation energy : -2.4848390324E+00 (Ha) +Self and correction energy : -1.9391391640E+01 (Ha) +Entropy*kb*T : -1.1465151030E-06 (Ha) +Fermi level : -1.1591085054E-02 (Ha) +Average force : 1.1771100737E-03 (Ha/Bohr) +Maximum force : 2.0875477528E-03 (Ha/Bohr) +Time for force calculation : 0.380 (sec) +Relax time : 19.065 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473717220E+00 2.183E-04 2.226 +2 -1.2473716219E+00 1.468E-04 2.227 +3 -1.2473716765E+00 4.037E-05 2.262 +4 -1.2473717026E+00 5.301E-06 1.862 +5 -1.2473717076E+00 2.422E-06 1.690 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473717076E+00 (Ha/atom) +Total free energy : -6.2368585380E+00 (Ha) +Band structure energy : -2.8493105716E+00 (Ha) +Exchange correlation energy : -2.4848335644E+00 (Ha) +Self and correction energy : -1.9391480131E+01 (Ha) +Entropy*kb*T : -1.1460234889E-06 (Ha) +Fermi level : -1.1592230602E-02 (Ha) +Average force : 1.1637932455E-03 (Ha/Bohr) +Maximum force : 2.0557409540E-03 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 11.482 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473718245E+00 2.289E-05 1.931 +2 -1.2473717615E+00 1.542E-05 1.932 +3 -1.2473717487E+00 4.107E-06 1.844 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473717487E+00 (Ha/atom) +Total free energy : -6.2368587435E+00 (Ha) +Band structure energy : -2.8493123763E+00 (Ha) +Exchange correlation energy : -2.4848328040E+00 (Ha) +Self and correction energy : -1.9391489243E+01 (Ha) +Entropy*kb*T : -1.1459720159E-06 (Ha) +Fermi level : -1.1592692119E-02 (Ha) +Average force : 1.1612911260E-03 (Ha/Bohr) +Maximum force : 2.0503905760E-03 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 7.216 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473717748E+00 2.002E-06 1.777 +2 -1.2473717139E+00 1.085E-06 1.778 +3 -1.2473716980E+00 1.555E-07 1.642 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473716980E+00 (Ha/atom) +Total free energy : -6.2368584899E+00 (Ha) +Band structure energy : -2.8493137632E+00 (Ha) +Exchange correlation energy : -2.4848329605E+00 (Ha) +Self and correction energy : -1.9391483571E+01 (Ha) +Entropy*kb*T : -1.1460041796E-06 (Ha) +Fermi level : -1.1592632066E-02 (Ha) +Average force : 1.1632049517E-03 (Ha/Bohr) +Maximum force : 2.0541260947E-03 (Ha/Bohr) +Time for force calculation : 0.363 (sec) +Relax time : 6.790 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473717566E+00 9.109E-07 1.655 +2 -1.2473717929E+00 6.621E-07 1.657 +3 -1.2473717576E+00 6.965E-07 1.609 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473717576E+00 (Ha/atom) +Total free energy : -6.2368587881E+00 (Ha) +Band structure energy : -2.8493127003E+00 (Ha) +Exchange correlation energy : -2.4848328708E+00 (Ha) +Self and correction energy : -1.9391481511E+01 (Ha) +Entropy*kb*T : -1.1460156768E-06 (Ha) +Fermi level : -1.1592488567E-02 (Ha) +Average force : 1.1636999651E-03 (Ha/Bohr) +Maximum force : 2.0552609311E-03 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.631 (sec) +===================================================================== + Self Consistent Field (SCF#17) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473717417E+00 9.374E-07 1.703 +2 -1.2473717917E+00 6.932E-07 1.704 +3 -1.2473717411E+00 9.069E-07 1.615 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473717411E+00 (Ha/atom) +Total free energy : -6.2368587053E+00 (Ha) +Band structure energy : -2.8493129301E+00 (Ha) +Exchange correlation energy : -2.4848329794E+00 (Ha) +Self and correction energy : -1.9391479827E+01 (Ha) +Entropy*kb*T : -1.1460252028E-06 (Ha) +Fermi level : -1.1592475582E-02 (Ha) +Average force : 1.1640528407E-03 (Ha/Bohr) +Maximum force : 2.0559961563E-03 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 6.740 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473692542E+00 2.649E-04 2.303 +2 -1.2473692159E+00 1.523E-04 2.303 +3 -1.2473692162E+00 4.700E-05 2.184 +4 -1.2473692080E+00 9.328E-06 1.892 +5 -1.2473691444E+00 3.756E-06 1.782 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473691444E+00 (Ha/atom) +Total free energy : -6.2368457222E+00 (Ha) +Band structure energy : -2.8491865719E+00 (Ha) +Exchange correlation energy : -2.4846799275E+00 (Ha) +Self and correction energy : -1.9391119635E+01 (Ha) +Entropy*kb*T : -1.1481109521E-06 (Ha) +Fermi level : -1.1605852078E-02 (Ha) +Average force : 1.1081187570E-03 (Ha/Bohr) +Maximum force : 1.9338909957E-03 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 11.560 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471360038E+00 1.041E-02 2.534 +2 -1.2472729504E+00 7.132E-03 2.534 +3 -1.2473048054E+00 1.994E-03 2.497 +4 -1.2473055165E+00 8.036E-04 2.302 +5 -1.2473056977E+00 1.815E-04 2.114 +6 -1.2473056944E+00 2.567E-05 2.075 +7 -1.2473057587E+00 1.523E-05 1.831 +8 -1.2473057617E+00 2.931E-06 1.843 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473057617E+00 (Ha/atom) +Total free energy : -6.2365288084E+00 (Ha) +Band structure energy : -2.8463768848E+00 (Ha) +Exchange correlation energy : -2.4816294700E+00 (Ha) +Self and correction energy : -1.9383932860E+01 (Ha) +Entropy*kb*T : -1.2026604014E-06 (Ha) +Fermi level : -1.1881171926E-02 (Ha) +Average force : 7.8628025709E-04 (Ha/Bohr) +Maximum force : 1.3356829081E-03 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 18.586 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473034376E+00 3.438E-04 2.371 +2 -1.2473033985E+00 2.274E-04 2.372 +3 -1.2473034220E+00 6.622E-05 2.127 +4 -1.2473034599E+00 8.547E-06 1.931 +5 -1.2473034396E+00 4.771E-06 1.753 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473034396E+00 (Ha/atom) +Total free energy : -6.2365171982E+00 (Ha) +Band structure energy : -2.8462852615E+00 (Ha) +Exchange correlation energy : -2.4815299151E+00 (Ha) +Self and correction energy : -1.9383723001E+01 (Ha) +Entropy*kb*T : -1.2036200560E-06 (Ha) +Fermi level : -1.1892357391E-02 (Ha) +Average force : 8.1184808426E-04 (Ha/Bohr) +Maximum force : 1.3584601997E-03 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 11.604 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473034601E+00 5.981E-06 1.813 +2 -1.2473033820E+00 3.967E-06 1.814 +3 -1.2473033931E+00 1.136E-06 1.767 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473033931E+00 (Ha/atom) +Total free energy : -6.2365169653E+00 (Ha) +Band structure energy : -2.8462854745E+00 (Ha) +Exchange correlation energy : -2.4815281687E+00 (Ha) +Self and correction energy : -1.9383719743E+01 (Ha) +Entropy*kb*T : -1.2036347177E-06 (Ha) +Fermi level : -1.1892746699E-02 (Ha) +Average force : 8.1181838331E-04 (Ha/Bohr) +Maximum force : 1.3590092458E-03 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 7.055 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473034869E+00 4.769E-07 1.650 +2 -1.2473034681E+00 3.670E-07 1.650 +3 -1.2473034303E+00 2.603E-07 1.630 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473034303E+00 (Ha/atom) +Total free energy : -6.2365171516E+00 (Ha) +Band structure energy : -2.8462861036E+00 (Ha) +Exchange correlation energy : -2.4815291643E+00 (Ha) +Self and correction energy : -1.9383722181E+01 (Ha) +Entropy*kb*T : -1.2036237520E-06 (Ha) +Fermi level : -1.1892547408E-02 (Ha) +Average force : 8.1147245194E-04 (Ha/Bohr) +Maximum force : 1.3591568664E-03 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.770 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473035252E+00 1.679E-06 1.801 +2 -1.2473035032E+00 8.916E-07 1.804 +3 -1.2473034998E+00 1.127E-07 1.653 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473034998E+00 (Ha/atom) +Total free energy : -6.2365174989E+00 (Ha) +Band structure energy : -2.8462870112E+00 (Ha) +Exchange correlation energy : -2.4815307700E+00 (Ha) +Self and correction energy : -1.9383725664E+01 (Ha) +Entropy*kb*T : -1.2036081494E-06 (Ha) +Fermi level : -1.1892300205E-02 (Ha) +Average force : 8.1104356300E-04 (Ha/Bohr) +Maximum force : 1.3589387162E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 6.891 (sec) +===================================================================== + Self Consistent Field (SCF#18) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473035451E+00 4.182E-07 1.668 +2 -1.2473035559E+00 3.394E-07 1.669 +3 -1.2473035207E+00 3.858E-07 1.643 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473035207E+00 (Ha/atom) +Total free energy : -6.2365176035E+00 (Ha) +Band structure energy : -2.8462884109E+00 (Ha) +Exchange correlation energy : -2.4815318562E+00 (Ha) +Self and correction energy : -1.9383727948E+01 (Ha) +Entropy*kb*T : -1.2035979391E-06 (Ha) +Fermi level : -1.1892221172E-02 (Ha) +Average force : 8.1076938619E-04 (Ha/Bohr) +Maximum force : 1.3588461292E-03 (Ha/Bohr) +Time for force calculation : 0.380 (sec) +Relax time : 6.747 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473016136E+00 1.833E-04 2.224 +2 -1.2473015733E+00 1.211E-04 2.225 +3 -1.2473015687E+00 2.744E-05 2.093 +4 -1.2473016617E+00 5.745E-06 1.876 +5 -1.2473016713E+00 2.579E-06 1.764 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473016713E+00 (Ha/atom) +Total free energy : -6.2365083567E+00 (Ha) +Band structure energy : -2.8462837649E+00 (Ha) +Exchange correlation energy : -2.4815293293E+00 (Ha) +Self and correction energy : -1.9383524102E+01 (Ha) +Entropy*kb*T : -1.2047821954E-06 (Ha) +Fermi level : -1.1884303710E-02 (Ha) +Average force : 7.2809001414E-04 (Ha/Bohr) +Maximum force : 1.1085400106E-03 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 11.405 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472858632E+00 5.487E-04 2.229 +2 -1.2472865496E+00 3.834E-04 2.230 +3 -1.2472871551E+00 3.241E-05 2.148 +4 -1.2472872165E+00 1.314E-05 1.758 +5 -1.2472872232E+00 4.082E-06 1.910 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472872232E+00 (Ha/atom) +Total free energy : -6.2364361158E+00 (Ha) +Band structure energy : -2.8462760355E+00 (Ha) +Exchange correlation energy : -2.4814905104E+00 (Ha) +Self and correction energy : -1.9382155397E+01 (Ha) +Entropy*kb*T : -1.2092692823E-06 (Ha) +Fermi level : -1.1883213244E-02 (Ha) +Average force : 5.7501646300E-04 (Ha/Bohr) +Maximum force : 9.3238767536E-04 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 11.544 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472871821E+00 1.333E-06 1.795 +2 -1.2472872281E+00 9.490E-07 1.795 +3 -1.2472871754E+00 8.301E-07 1.689 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472871754E+00 (Ha/atom) +Total free energy : -6.2364358772E+00 (Ha) +Band structure energy : -2.8462802892E+00 (Ha) +Exchange correlation energy : -2.4814895035E+00 (Ha) +Self and correction energy : -1.9382151780E+01 (Ha) +Entropy*kb*T : -1.2092753741E-06 (Ha) +Fermi level : -1.1883789471E-02 (Ha) +Average force : 5.7605973907E-04 (Ha/Bohr) +Maximum force : 9.3447722185E-04 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 7.000 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472872386E+00 9.248E-07 1.740 +2 -1.2472872664E+00 6.733E-07 1.740 +3 -1.2472872203E+00 5.325E-07 1.687 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472872203E+00 (Ha/atom) +Total free energy : -6.2364361015E+00 (Ha) +Band structure energy : -2.8462804124E+00 (Ha) +Exchange correlation energy : -2.4814896818E+00 (Ha) +Self and correction energy : -1.9382156148E+01 (Ha) +Entropy*kb*T : -1.2092684946E-06 (Ha) +Fermi level : -1.1883661906E-02 (Ha) +Average force : 5.7497482449E-04 (Ha/Bohr) +Maximum force : 9.3204762774E-04 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 6.910 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472869669E+00 2.911E-05 1.774 +2 -1.2472869093E+00 2.037E-05 1.774 +3 -1.2472868988E+00 4.154E-07 1.799 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472868988E+00 (Ha/atom) +Total free energy : -6.2364344941E+00 (Ha) +Band structure energy : -2.8462808561E+00 (Ha) +Exchange correlation energy : -2.4814890904E+00 (Ha) +Self and correction energy : -1.9382134104E+01 (Ha) +Entropy*kb*T : -1.2093027423E-06 (Ha) +Fermi level : -1.1884418943E-02 (Ha) +Average force : 5.8065497649E-04 (Ha/Bohr) +Maximum force : 9.4419079027E-04 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 7.046 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472869310E+00 4.512E-06 1.695 +2 -1.2472869305E+00 3.162E-06 1.696 +3 -1.2472869061E+00 2.674E-07 1.646 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472869061E+00 (Ha/atom) +Total free energy : -6.2364345307E+00 (Ha) +Band structure energy : -2.8462797989E+00 (Ha) +Exchange correlation energy : -2.4814886879E+00 (Ha) +Self and correction energy : -1.9382130565E+01 (Ha) +Entropy*kb*T : -1.2093081960E-06 (Ha) +Fermi level : -1.1884413605E-02 (Ha) +Average force : 5.8147264870E-04 (Ha/Bohr) +Maximum force : 9.4608704061E-04 (Ha/Bohr) +Time for force calculation : 0.366 (sec) +Relax time : 6.791 (sec) +===================================================================== + Self Consistent Field (SCF#19) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472869196E+00 1.266E-06 1.710 +2 -1.2472869260E+00 8.872E-07 1.711 +3 -1.2472869421E+00 1.341E-08 1.579 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472869421E+00 (Ha/atom) +Total free energy : -6.2364347107E+00 (Ha) +Band structure energy : -2.8462795606E+00 (Ha) +Exchange correlation energy : -2.4814886754E+00 (Ha) +Self and correction energy : -1.9382129583E+01 (Ha) +Entropy*kb*T : -1.2093096475E-06 (Ha) +Fermi level : -1.1884443268E-02 (Ha) +Average force : 5.8176481684E-04 (Ha/Bohr) +Maximum force : 9.4670708904E-04 (Ha/Bohr) +Time for force calculation : 0.356 (sec) +Relax time : 6.680 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472862170E+00 1.166E-04 2.196 +2 -1.2472860933E+00 7.418E-05 2.197 +3 -1.2472861321E+00 1.849E-05 2.099 +4 -1.2472861769E+00 4.619E-06 1.818 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472861769E+00 (Ha/atom) +Total free energy : -6.2364308847E+00 (Ha) +Band structure energy : -2.8463617215E+00 (Ha) +Exchange correlation energy : -2.4815781144E+00 (Ha) +Self and correction energy : -1.9382054348E+01 (Ha) +Entropy*kb*T : -1.2097504735E-06 (Ha) +Fermi level : -1.1867005262E-02 (Ha) +Average force : 5.4423391303E-04 (Ha/Bohr) +Maximum force : 8.9064405869E-04 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 9.449 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472735763E+00 4.592E-04 2.011 +2 -1.2472739051E+00 3.162E-04 2.011 +3 -1.2472740952E+00 6.770E-05 2.099 +4 -1.2472741195E+00 1.307E-05 1.813 +5 -1.2472741162E+00 4.112E-06 1.681 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472741162E+00 (Ha/atom) +Total free energy : -6.2363705812E+00 (Ha) +Band structure energy : -2.8476935531E+00 (Ha) +Exchange correlation energy : -2.4828741492E+00 (Ha) +Self and correction energy : -1.9380957829E+01 (Ha) +Entropy*kb*T : -1.2119032002E-06 (Ha) +Fermi level : -1.1664815393E-02 (Ha) +Average force : 3.0205139389E-04 (Ha/Bohr) +Maximum force : 4.9019700388E-04 (Ha/Bohr) +Time for force calculation : 0.366 (sec) +Relax time : 10.964 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472733089E+00 3.086E-05 1.946 +2 -1.2472732780E+00 2.130E-05 1.947 +3 -1.2472732823E+00 4.161E-06 1.726 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472732823E+00 (Ha/atom) +Total free energy : -6.2363664113E+00 (Ha) +Band structure energy : -2.8477782491E+00 (Ha) +Exchange correlation energy : -2.4829586995E+00 (Ha) +Self and correction energy : -1.9380888753E+01 (Ha) +Entropy*kb*T : -1.2118656006E-06 (Ha) +Fermi level : -1.1654365008E-02 (Ha) +Average force : 3.1967292351E-04 (Ha/Bohr) +Maximum force : 5.3110050991E-04 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 7.081 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472729654E+00 2.873E-05 1.771 +2 -1.2472730507E+00 2.014E-05 1.771 +3 -1.2472729842E+00 1.334E-06 1.741 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472729842E+00 (Ha/atom) +Total free energy : -6.2363649210E+00 (Ha) +Band structure energy : -2.8478069721E+00 (Ha) +Exchange correlation energy : -2.4829888351E+00 (Ha) +Self and correction energy : -1.9380864200E+01 (Ha) +Entropy*kb*T : -1.2118464208E-06 (Ha) +Fermi level : -1.1650510241E-02 (Ha) +Average force : 3.2756664483E-04 (Ha/Bohr) +Maximum force : 5.4760814493E-04 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 7.049 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472730473E+00 1.796E-06 1.731 +2 -1.2472731107E+00 1.229E-06 1.731 +3 -1.2472730350E+00 7.070E-07 1.629 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472730350E+00 (Ha/atom) +Total free energy : -6.2363651752E+00 (Ha) +Band structure energy : -2.8478018219E+00 (Ha) +Exchange correlation energy : -2.4829849242E+00 (Ha) +Self and correction energy : -1.9380867766E+01 (Ha) +Entropy*kb*T : -1.2118496771E-06 (Ha) +Fermi level : -1.1651033369E-02 (Ha) +Average force : 3.2635573683E-04 (Ha/Bohr) +Maximum force : 5.4508779249E-04 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 6.862 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472730252E+00 2.074E-06 1.665 +2 -1.2472730565E+00 1.470E-06 1.666 +3 -1.2472730121E+00 5.652E-07 1.625 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472730121E+00 (Ha/atom) +Total free energy : -6.2363650605E+00 (Ha) +Band structure energy : -2.8478044398E+00 (Ha) +Exchange correlation energy : -2.4829870989E+00 (Ha) +Self and correction energy : -1.9380866049E+01 (Ha) +Entropy*kb*T : -1.2118480718E-06 (Ha) +Fermi level : -1.1650833814E-02 (Ha) +Average force : 3.2685861517E-04 (Ha/Bohr) +Maximum force : 5.4616327612E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.681 (sec) +===================================================================== + Self Consistent Field (SCF#20) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472730144E+00 5.634E-07 1.657 +2 -1.2472730517E+00 4.519E-07 1.658 +3 -1.2472729954E+00 8.435E-07 1.638 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472729954E+00 (Ha/atom) +Total free energy : -6.2363649768E+00 (Ha) +Band structure energy : -2.8478055740E+00 (Ha) +Exchange correlation energy : -2.4829880567E+00 (Ha) +Self and correction energy : -1.9380865217E+01 (Ha) +Entropy*kb*T : -1.2118473143E-06 (Ha) +Fermi level : -1.1650714079E-02 (Ha) +Average force : 3.2717108754E-04 (Ha/Bohr) +Maximum force : 5.4678904188E-04 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 6.684 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472727614E+00 7.616E-05 2.073 +2 -1.2472727614E+00 4.885E-05 2.074 +3 -1.2472727746E+00 1.289E-05 2.007 +4 -1.2472727250E+00 2.457E-06 1.800 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472727250E+00 (Ha/atom) +Total free energy : -6.2363636250E+00 (Ha) +Band structure energy : -2.8477974748E+00 (Ha) +Exchange correlation energy : -2.4829713107E+00 (Ha) +Self and correction energy : -1.9380841215E+01 (Ha) +Entropy*kb*T : -1.2119234669E-06 (Ha) +Fermi level : -1.1650980011E-02 (Ha) +Average force : 2.9637074559E-04 (Ha/Bohr) +Maximum force : 4.9280921461E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 9.225 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472705048E+00 8.865E-05 2.043 +2 -1.2472705880E+00 6.067E-05 2.043 +3 -1.2472706061E+00 2.112E-05 1.849 +4 -1.2472706115E+00 3.078E-06 1.727 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472706115E+00 (Ha/atom) +Total free energy : -6.2363530574E+00 (Ha) +Band structure energy : -2.8476888192E+00 (Ha) +Exchange correlation energy : -2.4828569944E+00 (Ha) +Self and correction energy : -1.9380662393E+01 (Ha) +Entropy*kb*T : -1.2128817013E-06 (Ha) +Fermi level : -1.1656027914E-02 (Ha) +Average force : 2.5444644076E-04 (Ha/Bohr) +Maximum force : 4.6574723500E-04 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 8.994 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472706593E+00 1.496E-06 1.827 +2 -1.2472706270E+00 8.368E-07 1.828 +3 -1.2472706218E+00 1.805E-07 1.661 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472706218E+00 (Ha/atom) +Total free energy : -6.2363531088E+00 (Ha) +Band structure energy : -2.8476884343E+00 (Ha) +Exchange correlation energy : -2.4828584796E+00 (Ha) +Self and correction energy : -1.9380663622E+01 (Ha) +Entropy*kb*T : -1.2128834444E-06 (Ha) +Fermi level : -1.1655867633E-02 (Ha) +Average force : 2.5241995036E-04 (Ha/Bohr) +Maximum force : 4.6210135969E-04 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 6.946 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472706483E+00 4.893E-07 1.657 +2 -1.2472706588E+00 3.397E-07 1.657 +3 -1.2472706665E+00 6.912E-08 1.606 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472706665E+00 (Ha/atom) +Total free energy : -6.2363533326E+00 (Ha) +Band structure energy : -2.8476877723E+00 (Ha) +Exchange correlation energy : -2.4828578745E+00 (Ha) +Self and correction energy : -1.9380662783E+01 (Ha) +Entropy*kb*T : -1.2128820486E-06 (Ha) +Fermi level : -1.1655926168E-02 (Ha) +Average force : 2.5337017626E-04 (Ha/Bohr) +Maximum force : 4.6374976110E-04 (Ha/Bohr) +Time for force calculation : 0.390 (sec) +Relax time : 6.718 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472706264E+00 1.907E-06 1.759 +2 -1.2472705915E+00 1.114E-06 1.759 +3 -1.2472705756E+00 1.721E-07 1.708 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472705756E+00 (Ha/atom) +Total free energy : -6.2363528781E+00 (Ha) +Band structure energy : -2.8476873835E+00 (Ha) +Exchange correlation energy : -2.4828568503E+00 (Ha) +Self and correction energy : -1.9380661120E+01 (Ha) +Entropy*kb*T : -1.2128786221E-06 (Ha) +Fermi level : -1.1656095926E-02 (Ha) +Average force : 2.5542635055E-04 (Ha/Bohr) +Maximum force : 4.6707567449E-04 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 6.897 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472706247E+00 4.267E-07 1.691 +2 -1.2472706348E+00 3.239E-07 1.691 +3 -1.2472706049E+00 4.094E-07 1.641 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472706049E+00 (Ha/atom) +Total free energy : -6.2363530246E+00 (Ha) +Band structure energy : -2.8476870826E+00 (Ha) +Exchange correlation energy : -2.4828566754E+00 (Ha) +Self and correction energy : -1.9380660992E+01 (Ha) +Entropy*kb*T : -1.2128785841E-06 (Ha) +Fermi level : -1.1656079761E-02 (Ha) +Average force : 2.5556276929E-04 (Ha/Bohr) +Maximum force : 4.6742831251E-04 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.766 (sec) +===================================================================== + Self Consistent Field (SCF#21) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472706245E+00 2.665E-07 1.655 +2 -1.2472706413E+00 2.148E-07 1.656 +3 -1.2472705921E+00 5.437E-07 1.643 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472705921E+00 (Ha/atom) +Total free energy : -6.2363529606E+00 (Ha) +Band structure energy : -2.8476872685E+00 (Ha) +Exchange correlation energy : -2.4828566528E+00 (Ha) +Self and correction energy : -1.9380660980E+01 (Ha) +Entropy*kb*T : -1.2128785202E-06 (Ha) +Fermi level : -1.1656098354E-02 (Ha) +Average force : 2.5563784865E-04 (Ha/Bohr) +Maximum force : 4.6753469938E-04 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.747 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472704178E+00 7.668E-05 2.132 +2 -1.2472704159E+00 4.267E-05 2.133 +3 -1.2472704238E+00 1.591E-05 1.995 +4 -1.2472703859E+00 1.894E-06 1.929 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472703859E+00 (Ha/atom) +Total free energy : -6.2363519297E+00 (Ha) +Band structure energy : -2.8476426384E+00 (Ha) +Exchange correlation energy : -2.4828089115E+00 (Ha) +Self and correction energy : -1.9380643788E+01 (Ha) +Entropy*kb*T : -1.2127777368E-06 (Ha) +Fermi level : -1.1663505525E-02 (Ha) +Average force : 2.4035296485E-04 (Ha/Bohr) +Maximum force : 4.3295165138E-04 (Ha/Bohr) +Time for force calculation : 0.383 (sec) +Relax time : 9.541 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472670356E+00 3.952E-04 2.136 +2 -1.2472670918E+00 2.763E-04 2.137 +3 -1.2472672786E+00 1.420E-05 2.044 +4 -1.2472673321E+00 5.528E-06 1.816 +5 -1.2472673633E+00 1.582E-06 1.805 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472673633E+00 (Ha/atom) +Total free energy : -6.2363368166E+00 (Ha) +Band structure energy : -2.8470212102E+00 (Ha) +Exchange correlation energy : -2.4821757935E+00 (Ha) +Self and correction energy : -1.9380412039E+01 (Ha) +Entropy*kb*T : -1.2105784513E-06 (Ha) +Fermi level : -1.1768192256E-02 (Ha) +Average force : 1.5363029269E-04 (Ha/Bohr) +Maximum force : 2.9901745087E-04 (Ha/Bohr) +Time for force calculation : 0.385 (sec) +Relax time : 11.342 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472673565E+00 1.033E-06 1.713 +2 -1.2472673900E+00 6.998E-07 1.714 +3 -1.2472673334E+00 4.594E-07 1.690 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472673334E+00 (Ha/atom) +Total free energy : -6.2363366670E+00 (Ha) +Band structure energy : -2.8470185680E+00 (Ha) +Exchange correlation energy : -2.4821699283E+00 (Ha) +Self and correction energy : -1.9380410024E+01 (Ha) +Entropy*kb*T : -1.2105589471E-06 (Ha) +Fermi level : -1.1769473762E-02 (Ha) +Average force : 1.5523278388E-04 (Ha/Bohr) +Maximum force : 3.0108340743E-04 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Relax time : 6.937 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472672083E+00 3.050E-06 1.746 +2 -1.2472672224E+00 2.036E-06 1.747 +3 -1.2472672551E+00 1.019E-06 1.613 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472672551E+00 (Ha/atom) +Total free energy : -6.2363362754E+00 (Ha) +Band structure energy : -2.8469902203E+00 (Ha) +Exchange correlation energy : -2.4821422537E+00 (Ha) +Self and correction energy : -1.9380399800E+01 (Ha) +Entropy*kb*T : -1.2104596645E-06 (Ha) +Fermi level : -1.1774248940E-02 (Ha) +Average force : 1.6314861918E-04 (Ha/Bohr) +Maximum force : 3.1179412556E-04 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 6.847 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472673324E+00 7.299E-07 1.721 +2 -1.2472673655E+00 4.196E-07 1.722 +3 -1.2472673732E+00 3.105E-07 1.538 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472673732E+00 (Ha/atom) +Total free energy : -6.2363368658E+00 (Ha) +Band structure energy : -2.8470139599E+00 (Ha) +Exchange correlation energy : -2.4821651787E+00 (Ha) +Self and correction energy : -1.9380408359E+01 (Ha) +Entropy*kb*T : -1.2105428598E-06 (Ha) +Fermi level : -1.1770272120E-02 (Ha) +Average force : 1.5652196614E-04 (Ha/Bohr) +Maximum force : 3.0296213373E-04 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 6.742 (sec) +===================================================================== + Self Consistent Field (SCF#22) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472673323E+00 3.363E-07 1.655 +2 -1.2472673111E+00 2.768E-07 1.656 +3 -1.2472672584E+00 5.467E-07 1.672 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472672584E+00 (Ha/atom) +Total free energy : -6.2363362920E+00 (Ha) +Band structure energy : -2.8470145526E+00 (Ha) +Exchange correlation energy : -2.4821654985E+00 (Ha) +Self and correction energy : -1.9380408350E+01 (Ha) +Entropy*kb*T : -1.2105428210E-06 (Ha) +Fermi level : -1.1770310584E-02 (Ha) +Average force : 1.5658478297E-04 (Ha/Bohr) +Maximum force : 3.0303207607E-04 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 6.787 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472672738E+00 4.481E-05 1.895 +2 -1.2472671966E+00 2.899E-05 1.895 +3 -1.2472671916E+00 6.619E-06 1.955 +4 -1.2472672285E+00 1.213E-06 1.779 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472672285E+00 (Ha/atom) +Total free energy : -6.2363361423E+00 (Ha) +Band structure energy : -2.8470198004E+00 (Ha) +Exchange correlation energy : -2.4821744870E+00 (Ha) +Self and correction energy : -1.9380405025E+01 (Ha) +Entropy*kb*T : -1.2105162256E-06 (Ha) +Fermi level : -1.1769173270E-02 (Ha) +Average force : 1.4599084254E-04 (Ha/Bohr) +Maximum force : 2.7390959975E-04 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 9.052 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472666167E+00 6.944E-05 1.847 +2 -1.2472666294E+00 4.835E-05 1.848 +3 -1.2472666813E+00 7.865E-06 1.801 +4 -1.2472666829E+00 1.646E-06 1.667 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472666829E+00 (Ha/atom) +Total free energy : -6.2363334144E+00 (Ha) +Band structure energy : -2.8471037795E+00 (Ha) +Exchange correlation energy : -2.4822553925E+00 (Ha) +Self and correction energy : -1.9380374132E+01 (Ha) +Entropy*kb*T : -1.2101485069E-06 (Ha) +Fermi level : -1.1762442553E-02 (Ha) +Average force : 1.7078378835E-04 (Ha/Bohr) +Maximum force : 2.9881069112E-04 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 8.713 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472667410E+00 3.075E-06 1.742 +2 -1.2472667718E+00 2.121E-06 1.742 +3 -1.2472667336E+00 5.743E-07 1.619 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472667336E+00 (Ha/atom) +Total free energy : -6.2363336679E+00 (Ha) +Band structure energy : -2.8471021043E+00 (Ha) +Exchange correlation energy : -2.4822517886E+00 (Ha) +Self and correction energy : -1.9380375233E+01 (Ha) +Entropy*kb*T : -1.2101648960E-06 (Ha) +Fermi level : -1.1762804042E-02 (Ha) +Average force : 1.6552503104E-04 (Ha/Bohr) +Maximum force : 2.8325889042E-04 (Ha/Bohr) +Time for force calculation : 0.361 (sec) +Relax time : 6.820 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472667362E+00 6.868E-07 1.693 +2 -1.2472667491E+00 5.034E-07 1.693 +3 -1.2472667014E+00 3.811E-07 1.633 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472667014E+00 (Ha/atom) +Total free energy : -6.2363335070E+00 (Ha) +Band structure energy : -2.8471031679E+00 (Ha) +Exchange correlation energy : -2.4822524666E+00 (Ha) +Self and correction energy : -1.9380375007E+01 (Ha) +Entropy*kb*T : -1.2101616202E-06 (Ha) +Fermi level : -1.1762799499E-02 (Ha) +Average force : 1.6652922418E-04 (Ha/Bohr) +Maximum force : 2.8616085439E-04 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.764 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472667350E+00 4.078E-07 1.620 +2 -1.2472667582E+00 3.362E-07 1.620 +3 -1.2472667183E+00 8.443E-07 1.623 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472667183E+00 (Ha/atom) +Total free energy : -6.2363335914E+00 (Ha) +Band structure energy : -2.8471034032E+00 (Ha) +Exchange correlation energy : -2.4822525441E+00 (Ha) +Self and correction energy : -1.9380374951E+01 (Ha) +Entropy*kb*T : -1.2101607739E-06 (Ha) +Fermi level : -1.1762796272E-02 (Ha) +Average force : 1.6672888050E-04 (Ha/Bohr) +Maximum force : 2.8687959973E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.629 (sec) +===================================================================== + Self Consistent Field (SCF#23) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472667351E+00 7.329E-07 1.676 +2 -1.2472667773E+00 5.579E-07 1.677 +3 -1.2472667231E+00 9.638E-07 1.629 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472667231E+00 (Ha/atom) +Total free energy : -6.2363336157E+00 (Ha) +Band structure energy : -2.8471032688E+00 (Ha) +Exchange correlation energy : -2.4822525210E+00 (Ha) +Self and correction energy : -1.9380374951E+01 (Ha) +Entropy*kb*T : -1.2101607852E-06 (Ha) +Fermi level : -1.1762782721E-02 (Ha) +Average force : 1.6669506217E-04 (Ha/Bohr) +Maximum force : 2.8681770644E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.705 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472666240E+00 3.273E-05 1.966 +2 -1.2472665634E+00 2.231E-05 1.967 +3 -1.2472665677E+00 5.001E-06 1.847 +4 -1.2472665023E+00 1.455E-06 1.690 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472665023E+00 (Ha/atom) +Total free energy : -6.2363325115E+00 (Ha) +Band structure energy : -2.8471298075E+00 (Ha) +Exchange correlation energy : -2.4822777097E+00 (Ha) +Self and correction energy : -1.9380366760E+01 (Ha) +Entropy*kb*T : -1.2102005404E-06 (Ha) +Fermi level : -1.1759064794E-02 (Ha) +Average force : 1.5683025563E-04 (Ha/Bohr) +Maximum force : 2.7059787343E-04 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 8.888 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472647096E+00 7.157E-05 1.953 +2 -1.2472647071E+00 4.790E-05 1.953 +3 -1.2472647232E+00 1.981E-05 1.881 +4 -1.2472647115E+00 2.899E-06 1.754 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472647115E+00 (Ha/atom) +Total free energy : -6.2363235575E+00 (Ha) +Band structure energy : -2.8475335058E+00 (Ha) +Exchange correlation energy : -2.4826780322E+00 (Ha) +Self and correction energy : -1.9380244503E+01 (Ha) +Entropy*kb*T : -1.2107397536E-06 (Ha) +Fermi level : -1.1699404254E-02 (Ha) +Average force : 1.3990552662E-04 (Ha/Bohr) +Maximum force : 1.6474481880E-04 (Ha/Bohr) +Time for force calculation : 0.365 (sec) +Relax time : 8.942 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472647324E+00 2.660E-06 1.794 +2 -1.2472647105E+00 1.666E-06 1.794 +3 -1.2472647038E+00 5.394E-07 1.655 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472647038E+00 (Ha/atom) +Total free energy : -6.2363235189E+00 (Ha) +Band structure energy : -2.8475391944E+00 (Ha) +Exchange correlation energy : -2.4826879714E+00 (Ha) +Self and correction energy : -1.9380241796E+01 (Ha) +Entropy*kb*T : -1.2107443468E-06 (Ha) +Fermi level : -1.1697621624E-02 (Ha) +Average force : 1.4334674474E-04 (Ha/Bohr) +Maximum force : 1.6949819024E-04 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.763 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472645923E+00 6.519E-06 1.729 +2 -1.2472646034E+00 4.530E-06 1.729 +3 -1.2472645797E+00 1.145E-06 1.643 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472645797E+00 (Ha/atom) +Total free energy : -6.2363228985E+00 (Ha) +Band structure energy : -2.8475694819E+00 (Ha) +Exchange correlation energy : -2.4827174239E+00 (Ha) +Self and correction energy : -1.9380233597E+01 (Ha) +Entropy*kb*T : -1.2107577362E-06 (Ha) +Fermi level : -1.1693524364E-02 (Ha) +Average force : 1.5360333978E-04 (Ha/Bohr) +Maximum force : 1.8724152439E-04 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.777 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472646979E+00 9.123E-07 1.702 +2 -1.2472647066E+00 3.863E-07 1.703 +3 -1.2472647151E+00 3.272E-07 1.542 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472647151E+00 (Ha/atom) +Total free energy : -6.2363235757E+00 (Ha) +Band structure energy : -2.8475460521E+00 (Ha) +Exchange correlation energy : -2.4826954731E+00 (Ha) +Self and correction energy : -1.9380239766E+01 (Ha) +Entropy*kb*T : -1.2107477567E-06 (Ha) +Fermi level : -1.1696567733E-02 (Ha) +Average force : 1.4570828901E-04 (Ha/Bohr) +Maximum force : 1.7353694104E-04 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 6.689 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472646938E+00 4.368E-07 1.700 +2 -1.2472646741E+00 3.413E-07 1.700 +3 -1.2472646299E+00 3.481E-07 1.668 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472646299E+00 (Ha/atom) +Total free energy : -6.2363231497E+00 (Ha) +Band structure energy : -2.8475479382E+00 (Ha) +Exchange correlation energy : -2.4826962466E+00 (Ha) +Self and correction energy : -1.9380239521E+01 (Ha) +Entropy*kb*T : -1.2107483133E-06 (Ha) +Fermi level : -1.1696524335E-02 (Ha) +Average force : 1.4603159879E-04 (Ha/Bohr) +Maximum force : 1.7414588529E-04 (Ha/Bohr) +Time for force calculation : 0.379 (sec) +Relax time : 6.784 (sec) +===================================================================== + Self Consistent Field (SCF#24) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472646948E+00 1.004E-07 1.648 +2 -1.2472647012E+00 7.744E-08 1.648 +3 -1.2472647159E+00 8.835E-09 1.542 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472647159E+00 (Ha/atom) +Total free energy : -6.2363235795E+00 (Ha) +Band structure energy : -2.8475470635E+00 (Ha) +Exchange correlation energy : -2.4826959232E+00 (Ha) +Self and correction energy : -1.9380239583E+01 (Ha) +Entropy*kb*T : -1.2107481412E-06 (Ha) +Fermi level : -1.1696517095E-02 (Ha) +Average force : 1.4595690421E-04 (Ha/Bohr) +Maximum force : 1.7414032070E-04 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.633 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472645440E+00 3.067E-05 1.986 +2 -1.2472645204E+00 1.741E-05 1.987 +3 -1.2472645254E+00 5.393E-06 1.877 +4 -1.2472645276E+00 8.120E-07 1.754 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472645276E+00 (Ha/atom) +Total free energy : -6.2363226381E+00 (Ha) +Band structure energy : -2.8475405878E+00 (Ha) +Exchange correlation energy : -2.4826887603E+00 (Ha) +Self and correction energy : -1.9380228157E+01 (Ha) +Entropy*kb*T : -1.2107625401E-06 (Ha) +Fermi level : -1.1697202538E-02 (Ha) +Average force : 1.3909152874E-04 (Ha/Bohr) +Maximum force : 1.6844721910E-04 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 9.053 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472613930E+00 6.557E-05 1.989 +2 -1.2472614039E+00 4.544E-05 1.990 +3 -1.2472614435E+00 1.236E-05 1.856 +4 -1.2472615139E+00 2.963E-06 1.673 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472615139E+00 (Ha/atom) +Total free energy : -6.2363075694E+00 (Ha) +Band structure energy : -2.8474133818E+00 (Ha) +Exchange correlation energy : -2.4825547822E+00 (Ha) +Self and correction energy : -1.9380008378E+01 (Ha) +Entropy*kb*T : -1.2114167065E-06 (Ha) +Fermi level : -1.1714616018E-02 (Ha) +Average force : 2.0942841386E-04 (Ha/Bohr) +Maximum force : 3.8529913351E-04 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 8.951 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472614592E+00 1.741E-06 1.835 +2 -1.2472614309E+00 1.006E-06 1.836 +3 -1.2472614247E+00 2.534E-07 1.673 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472614247E+00 (Ha/atom) +Total free energy : -6.2363071234E+00 (Ha) +Band structure energy : -2.8474137404E+00 (Ha) +Exchange correlation energy : -2.4825537254E+00 (Ha) +Self and correction energy : -1.9380006343E+01 (Ha) +Entropy*kb*T : -1.2114166428E-06 (Ha) +Fermi level : -1.1715027122E-02 (Ha) +Average force : 2.1121953822E-04 (Ha/Bohr) +Maximum force : 3.8841544892E-04 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.990 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472615047E+00 1.381E-06 1.697 +2 -1.2472615185E+00 9.714E-07 1.697 +3 -1.2472615422E+00 1.256E-07 1.642 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472615422E+00 (Ha/atom) +Total free energy : -6.2363077110E+00 (Ha) +Band structure energy : -2.8474151292E+00 (Ha) +Exchange correlation energy : -2.4825556662E+00 (Ha) +Self and correction energy : -1.9380009460E+01 (Ha) +Entropy*kb*T : -1.2114167086E-06 (Ha) +Fermi level : -1.1714693305E-02 (Ha) +Average force : 2.0822085355E-04 (Ha/Bohr) +Maximum force : 3.8145059385E-04 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 6.837 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472613727E+00 2.740E-06 1.803 +2 -1.2472613312E+00 1.495E-06 1.803 +3 -1.2472613180E+00 6.036E-07 1.773 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472613180E+00 (Ha/atom) +Total free energy : -6.2363065898E+00 (Ha) +Band structure energy : -2.8474103134E+00 (Ha) +Exchange correlation energy : -2.4825500435E+00 (Ha) +Self and correction energy : -1.9380000434E+01 (Ha) +Entropy*kb*T : -1.2114167005E-06 (Ha) +Fermi level : -1.1715601110E-02 (Ha) +Average force : 2.1702364327E-04 (Ha/Bohr) +Maximum force : 4.0163298088E-04 (Ha/Bohr) +Time for force calculation : 0.383 (sec) +Relax time : 7.111 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472613760E+00 4.758E-07 1.720 +2 -1.2472613871E+00 3.655E-07 1.721 +3 -1.2472613552E+00 4.977E-07 1.656 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472613552E+00 (Ha/atom) +Total free energy : -6.2363067759E+00 (Ha) +Band structure energy : -2.8474104925E+00 (Ha) +Exchange correlation energy : -2.4825500262E+00 (Ha) +Self and correction energy : -1.9380000653E+01 (Ha) +Entropy*kb*T : -1.2114167968E-06 (Ha) +Fermi level : -1.1715589886E-02 (Ha) +Average force : 2.1679731218E-04 (Ha/Bohr) +Maximum force : 4.0103470974E-04 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 6.881 (sec) +===================================================================== + Self Consistent Field (SCF#25) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472613740E+00 3.193E-07 1.695 +2 -1.2472613924E+00 2.541E-07 1.696 +3 -1.2472613439E+00 5.563E-07 1.676 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472613439E+00 (Ha/atom) +Total free energy : -6.2363067193E+00 (Ha) +Band structure energy : -2.8474105644E+00 (Ha) +Exchange correlation energy : -2.4825499267E+00 (Ha) +Self and correction energy : -1.9380000520E+01 (Ha) +Entropy*kb*T : -1.2114167561E-06 (Ha) +Fermi level : -1.1715616470E-02 (Ha) +Average force : 2.1693186230E-04 (Ha/Bohr) +Maximum force : 4.0138202488E-04 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 6.837 (sec) +===================================================================== + Self Consistent Field (SCF#26) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472610280E+00 6.677E-05 2.092 +2 -1.2472609740E+00 3.821E-05 2.092 +3 -1.2472610134E+00 1.174E-05 1.987 +4 -1.2472609905E+00 1.430E-06 1.898 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472609905E+00 (Ha/atom) +Total free energy : -6.2363049526E+00 (Ha) +Band structure energy : -2.8473796946E+00 (Ha) +Exchange correlation energy : -2.4825169520E+00 (Ha) +Self and correction energy : -1.9379975800E+01 (Ha) +Entropy*kb*T : -1.2114439888E-06 (Ha) +Fermi level : -1.1718961811E-02 (Ha) +Average force : 2.1123480037E-04 (Ha/Bohr) +Maximum force : 3.8529173777E-04 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 9.428 (sec) +===================================================================== + Self Consistent Field (SCF#26) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472540124E+00 1.026E-04 1.919 +2 -1.2472541218E+00 7.041E-05 1.920 +3 -1.2472541824E+00 3.778E-05 1.867 +4 -1.2472542073E+00 8.766E-06 1.892 +5 -1.2472542128E+00 3.858E-06 1.703 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472542128E+00 (Ha/atom) +Total free energy : -6.2362710642E+00 (Ha) +Band structure energy : -2.8466730325E+00 (Ha) +Exchange correlation energy : -2.4817716889E+00 (Ha) +Self and correction energy : -1.9379553154E+01 (Ha) +Entropy*kb*T : -1.2112088316E-06 (Ha) +Fermi level : -1.1801988839E-02 (Ha) +Average force : 2.6623586198E-04 (Ha/Bohr) +Maximum force : 5.2240452146E-04 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 10.768 (sec) +===================================================================== + Self Consistent Field (SCF#26) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472543746E+00 2.654E-06 1.745 +2 -1.2472543662E+00 1.728E-06 1.746 +3 -1.2472543432E+00 8.492E-07 1.668 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472543432E+00 (Ha/atom) +Total free energy : -6.2362717161E+00 (Ha) +Band structure energy : -2.8466908810E+00 (Ha) +Exchange correlation energy : -2.4817898944E+00 (Ha) +Self and correction energy : -1.9379560068E+01 (Ha) +Entropy*kb*T : -1.2112329480E-06 (Ha) +Fermi level : -1.1800134226E-02 (Ha) +Average force : 2.6146948938E-04 (Ha/Bohr) +Maximum force : 5.0975901998E-04 (Ha/Bohr) +Time for force calculation : 0.379 (sec) +Relax time : 6.876 (sec) +===================================================================== + Self Consistent Field (SCF#26) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472542772E+00 1.687E-06 1.677 +2 -1.2472542983E+00 1.144E-06 1.678 +3 -1.2472543215E+00 5.781E-07 1.573 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472543215E+00 (Ha/atom) +Total free energy : -6.2362716074E+00 (Ha) +Band structure energy : -2.8466789158E+00 (Ha) +Exchange correlation energy : -2.4817786865E+00 (Ha) +Self and correction energy : -1.9379555544E+01 (Ha) +Entropy*kb*T : -1.2112172603E-06 (Ha) +Fermi level : -1.1801419467E-02 (Ha) +Average force : 2.6491453668E-04 (Ha/Bohr) +Maximum force : 5.1699386385E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.649 (sec) +===================================================================== + Self Consistent Field (SCF#26) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472541496E+00 9.530E-07 1.691 +2 -1.2472541058E+00 8.499E-07 1.692 +3 -1.2472540836E+00 5.963E-07 1.563 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472540836E+00 (Ha/atom) +Total free energy : -6.2362704181E+00 (Ha) +Band structure energy : -2.8466647024E+00 (Ha) +Exchange correlation energy : -2.4817621720E+00 (Ha) +Self and correction energy : -1.9379549074E+01 (Ha) +Entropy*kb*T : -1.2111935284E-06 (Ha) +Fermi level : -1.1803520256E-02 (Ha) +Average force : 2.6968873770E-04 (Ha/Bohr) +Maximum force : 5.2644627772E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.686 (sec) +===================================================================== + Self Consistent Field (SCF#26) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472541085E+00 1.075E-06 1.713 +2 -1.2472541433E+00 6.900E-07 1.714 +3 -1.2472540920E+00 2.915E-07 1.613 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472540920E+00 (Ha/atom) +Total free energy : -6.2362704599E+00 (Ha) +Band structure energy : -2.8466585369E+00 (Ha) +Exchange correlation energy : -2.4817566767E+00 (Ha) +Self and correction energy : -1.9379547004E+01 (Ha) +Entropy*kb*T : -1.2111859585E-06 (Ha) +Fermi level : -1.1804060554E-02 (Ha) +Average force : 2.7148018946E-04 (Ha/Bohr) +Maximum force : 5.3002499404E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 6.716 (sec) +===================================================================== + Self Consistent Field (SCF#26) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472541200E+00 2.694E-07 1.652 +2 -1.2472541266E+00 2.172E-07 1.652 +3 -1.2472541360E+00 9.396E-08 1.564 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472541360E+00 (Ha/atom) +Total free energy : -6.2362706798E+00 (Ha) +Band structure energy : -2.8466601906E+00 (Ha) +Exchange correlation energy : -2.4817581625E+00 (Ha) +Self and correction energy : -1.9379547581E+01 (Ha) +Entropy*kb*T : -1.2111880220E-06 (Ha) +Fermi level : -1.1803915663E-02 (Ha) +Average force : 2.7105635596E-04 (Ha/Bohr) +Maximum force : 5.2916545914E-04 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 6.606 (sec) +===================================================================== + Self Consistent Field (SCF#27) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472538248E+00 6.068E-05 2.084 +2 -1.2472537633E+00 3.491E-05 2.085 +3 -1.2472537713E+00 8.724E-06 1.967 +4 -1.2472537591E+00 2.375E-06 1.731 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472537591E+00 (Ha/atom) +Total free energy : -6.2362687956E+00 (Ha) +Band structure energy : -2.8466676848E+00 (Ha) +Exchange correlation energy : -2.4817664884E+00 (Ha) +Self and correction energy : -1.9379530028E+01 (Ha) +Entropy*kb*T : -1.2111111513E-06 (Ha) +Fermi level : -1.1801780162E-02 (Ha) +Average force : 2.6348218896E-04 (Ha/Bohr) +Maximum force : 5.0580953155E-04 (Ha/Bohr) +Time for force calculation : 0.368 (sec) +Relax time : 9.163 (sec) +===================================================================== + Self Consistent Field (SCF#27) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472505933E+00 2.399E-04 2.229 +2 -1.2472510825E+00 1.531E-04 2.229 +3 -1.2472511302E+00 7.278E-05 1.891 +4 -1.2472511417E+00 2.171E-05 1.846 +5 -1.2472511407E+00 8.042E-06 1.885 +6 -1.2472511331E+00 2.794E-06 1.720 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472511331E+00 (Ha/atom) +Total free energy : -6.2362556656E+00 (Ha) +Band structure energy : -2.8469720937E+00 (Ha) +Exchange correlation energy : -2.4819874923E+00 (Ha) +Self and correction energy : -1.9379588125E+01 (Ha) +Entropy*kb*T : -1.2047545541E-06 (Ha) +Fermi level : -1.1784977544E-02 (Ha) +Average force : 6.2906296073E-04 (Ha/Bohr) +Maximum force : 1.3681906302E-03 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 13.012 (sec) +===================================================================== + Self Consistent Field (SCF#27) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472524466E+00 8.730E-05 2.096 +2 -1.2472525485E+00 5.800E-05 2.097 +3 -1.2472525612E+00 2.003E-05 1.926 +4 -1.2472525730E+00 5.564E-06 1.748 +5 -1.2472524466E+00 2.052E-06 1.634 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472524466E+00 (Ha/atom) +Total free energy : -6.2362622332E+00 (Ha) +Band structure energy : -2.8470336309E+00 (Ha) +Exchange correlation energy : -2.4820310882E+00 (Ha) +Self and correction energy : -1.9379768438E+01 (Ha) +Entropy*kb*T : -1.2017074703E-06 (Ha) +Fermi level : -1.1793328010E-02 (Ha) +Average force : 7.7640844703E-04 (Ha/Bohr) +Maximum force : 1.7004975894E-03 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 10.784 (sec) +===================================================================== + Self Consistent Field (SCF#27) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472526795E+00 4.913E-06 1.742 +2 -1.2472526899E+00 3.068E-06 1.743 +3 -1.2472527054E+00 1.142E-06 1.663 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472527054E+00 (Ha/atom) +Total free energy : -6.2362635269E+00 (Ha) +Band structure energy : -2.8470334092E+00 (Ha) +Exchange correlation energy : -2.4820347778E+00 (Ha) +Self and correction energy : -1.9379782027E+01 (Ha) +Entropy*kb*T : -1.2014941395E-06 (Ha) +Fermi level : -1.1793751659E-02 (Ha) +Average force : 7.8630214480E-04 (Ha/Bohr) +Maximum force : 1.7221916331E-03 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 6.809 (sec) +===================================================================== + Self Consistent Field (SCF#27) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472523342E+00 2.687E-05 1.804 +2 -1.2472522233E+00 1.873E-05 1.804 +3 -1.2472522788E+00 3.257E-06 1.760 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472522788E+00 (Ha/atom) +Total free energy : -6.2362613939E+00 (Ha) +Band structure energy : -2.8470232067E+00 (Ha) +Exchange correlation energy : -2.4820267164E+00 (Ha) +Self and correction energy : -1.9379741250E+01 (Ha) +Entropy*kb*T : -1.2021373450E-06 (Ha) +Fermi level : -1.1791830577E-02 (Ha) +Average force : 7.5693687107E-04 (Ha/Bohr) +Maximum force : 1.6564437184E-03 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 7.025 (sec) +===================================================================== + Self Consistent Field (SCF#27) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472527852E+00 6.550E-06 1.797 +2 -1.2472527729E+00 4.342E-06 1.798 +3 -1.2472527264E+00 2.969E-06 1.654 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472527264E+00 (Ha/atom) +Total free energy : -6.2362636322E+00 (Ha) +Band structure energy : -2.8470423932E+00 (Ha) +Exchange correlation energy : -2.4820366287E+00 (Ha) +Self and correction energy : -1.9379795227E+01 (Ha) +Entropy*kb*T : -1.2012884490E-06 (Ha) +Fermi level : -1.1794927252E-02 (Ha) +Average force : 7.9520203252E-04 (Ha/Bohr) +Maximum force : 1.7421573921E-03 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 6.889 (sec) +===================================================================== + Self Consistent Field (SCF#27) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472528073E+00 1.650E-06 1.716 +2 -1.2472528718E+00 1.158E-06 1.716 +3 -1.2472527922E+00 6.462E-07 1.641 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472527922E+00 (Ha/atom) +Total free energy : -6.2362639609E+00 (Ha) +Band structure energy : -2.8470399544E+00 (Ha) +Exchange correlation energy : -2.4820375735E+00 (Ha) +Self and correction energy : -1.9379797690E+01 (Ha) +Entropy*kb*T : -1.2012500979E-06 (Ha) +Fermi level : -1.1794777491E-02 (Ha) +Average force : 7.9709289660E-04 (Ha/Bohr) +Maximum force : 1.7462438925E-03 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.800 (sec) +===================================================================== + Self Consistent Field (SCF#28) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472551931E+00 2.456E-04 2.117 +2 -1.2472552032E+00 1.710E-04 2.118 +3 -1.2472552249E+00 2.381E-05 1.995 +4 -1.2472552411E+00 1.121E-05 1.874 +5 -1.2472552478E+00 3.267E-06 1.889 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472552478E+00 (Ha/atom) +Total free energy : -6.2362762390E+00 (Ha) +Band structure energy : -2.8471354640E+00 (Ha) +Exchange correlation energy : -2.4821122730E+00 (Ha) +Self and correction energy : -1.9380039650E+01 (Ha) +Entropy*kb*T : -1.1976319135E-06 (Ha) +Fermi level : -1.1796328897E-02 (Ha) +Average force : 8.2069324945E-04 (Ha/Bohr) +Maximum force : 1.7852805534E-03 (Ha/Bohr) +Time for force calculation : 0.382 (sec) +Relax time : 11.347 (sec) +===================================================================== + Self Consistent Field (SCF#28) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2428465918E+00 2.031E-01 2.767 +2 -1.2445598133E+00 1.363E-01 2.767 +3 -1.2452376591E+00 1.869E-02 2.697 +4 -1.2452496921E+00 8.814E-03 2.541 +5 -1.2452481259E+00 1.647E-03 2.521 +6 -1.2452478637E+00 2.736E-04 2.354 +7 -1.2452478304E+00 1.254E-04 2.146 +8 -1.2452479290E+00 2.837E-05 2.173 +9 -1.2452479133E+00 8.575E-06 1.909 +10 -1.2452479172E+00 3.375E-06 1.798 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2452479172E+00 (Ha/atom) +Total free energy : -6.2262395860E+00 (Ha) +Band structure energy : -2.7882126599E+00 (Ha) +Exchange correlation energy : -2.4260379508E+00 (Ha) +Self and correction energy : -1.9399462230E+01 (Ha) +Entropy*kb*T : -1.0786083444E-06 (Ha) +Fermi level : -2.8475061261E-02 (Ha) +Average force : 2.2664392600E-02 (Ha/Bohr) +Maximum force : 3.7109229309E-02 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Relax time : 24.412 (sec) +===================================================================== + Self Consistent Field (SCF#28) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2469598932E+00 4.126E-03 2.526 +2 -1.2472554035E+00 1.625E-03 2.527 +3 -1.2472562042E+00 1.499E-03 2.344 +4 -1.2472561584E+00 1.237E-03 2.200 +5 -1.2472561649E+00 4.726E-04 2.320 +6 -1.2472561513E+00 2.879E-04 2.231 +7 -1.2472561584E+00 5.853E-05 2.215 +8 -1.2472561300E+00 1.981E-05 2.004 +9 -1.2472561171E+00 1.457E-05 1.740 +10 -1.2472561393E+00 7.233E-07 1.801 +Total number of SCF: 10 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472561393E+00 (Ha/atom) +Total free energy : -6.2362806966E+00 (Ha) +Band structure energy : -2.8471668068E+00 (Ha) +Exchange correlation energy : -2.4821333530E+00 (Ha) +Self and correction energy : -1.9380124861E+01 (Ha) +Entropy*kb*T : -1.1964552988E-06 (Ha) +Fermi level : -1.1797844743E-02 (Ha) +Average force : 8.2719745737E-04 (Ha/Bohr) +Maximum force : 1.7943342617E-03 (Ha/Bohr) +Time for force calculation : 0.379 (sec) +Relax time : 22.939 (sec) +===================================================================== + Self Consistent Field (SCF#28) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2472611577E+00 1.797E-03 2.264 +2 -1.2472611582E+00 1.186E-03 2.265 +3 -1.2472612194E+00 1.379E-04 2.246 +4 -1.2472613222E+00 4.795E-05 2.149 +5 -1.2472612830E+00 1.710E-05 2.007 +6 -1.2472612891E+00 3.021E-06 1.893 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472612891E+00 (Ha/atom) +Total free energy : -6.2363064455E+00 (Ha) +Band structure energy : -2.8472793437E+00 (Ha) +Exchange correlation energy : -2.4822217359E+00 (Ha) +Self and correction energy : -1.9380571838E+01 (Ha) +Entropy*kb*T : -1.1910538785E-06 (Ha) +Fermi level : -1.1805190776E-02 (Ha) +Average force : 8.6465421398E-04 (Ha/Bohr) +Maximum force : 1.8545450100E-03 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 13.997 (sec) +===================================================================== + Self Consistent Field (SCF#28) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2465111448E+00 9.088E-02 2.648 +2 -1.2469795175E+00 6.049E-02 2.649 +3 -1.2472196648E+00 7.549E-03 2.559 +4 -1.2472217522E+00 2.889E-03 2.403 +5 -1.2472219583E+00 1.185E-03 2.293 +6 -1.2472220065E+00 1.328E-04 2.286 +7 -1.2472220661E+00 5.114E-05 1.956 +8 -1.2472220621E+00 1.001E-05 1.951 +9 -1.2472220455E+00 2.379E-06 1.750 +Total number of SCF: 9 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472220455E+00 (Ha/atom) +Total free energy : -6.2361102273E+00 (Ha) +Band structure energy : -2.8336431993E+00 (Ha) +Exchange correlation energy : -2.4700435186E+00 (Ha) +Self and correction energy : -1.9389218827E+01 (Ha) +Entropy*kb*T : -1.1299649021E-06 (Ha) +Fermi level : -1.4731053935E-02 (Ha) +Average force : 5.3939171625E-03 (Ha/Bohr) +Maximum force : 7.4891315139E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 21.239 (sec) +===================================================================== + Self Consistent Field (SCF#28) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471085704E+00 1.663E-02 2.561 +2 -1.2472313523E+00 1.104E-02 2.562 +3 -1.2472816069E+00 3.333E-03 2.532 +4 -1.2472859037E+00 1.144E-03 2.333 +5 -1.2472861358E+00 2.542E-04 2.344 +6 -1.2472860771E+00 4.121E-05 2.096 +7 -1.2472860979E+00 2.028E-05 1.901 +8 -1.2472861193E+00 3.449E-06 1.815 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2472861193E+00 (Ha/atom) +Total free energy : -6.2364305966E+00 (Ha) +Band structure energy : -2.8475972931E+00 (Ha) +Exchange correlation energy : -2.4824493243E+00 (Ha) +Self and correction energy : -1.9382654963E+01 (Ha) +Entropy*kb*T : -1.1842301063E-06 (Ha) +Fermi level : -1.1850415127E-02 (Ha) +Average force : 1.0048762970E-03 (Ha/Bohr) +Maximum force : 2.0761023663E-03 (Ha/Bohr) +Time for force calculation : 0.386 (sec) +Relax time : 19.022 (sec) +===================================================================== + Self Consistent Field (SCF#28) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473154780E+00 3.697E-03 2.406 +2 -1.2473169189E+00 2.441E-03 2.407 +3 -1.2473180477E+00 3.972E-04 2.311 +4 -1.2473180129E+00 1.148E-04 2.207 +5 -1.2473180219E+00 5.138E-05 2.095 +6 -1.2473180103E+00 4.996E-06 1.906 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473180103E+00 (Ha/atom) +Total free energy : -6.2365900516E+00 (Ha) +Band structure energy : -2.8478141126E+00 (Ha) +Exchange correlation energy : -2.4825747406E+00 (Ha) +Self and correction energy : -1.9385400794E+01 (Ha) +Entropy*kb*T : -1.1771853836E-06 (Ha) +Fermi level : -1.1941540833E-02 (Ha) +Average force : 1.1761859112E-03 (Ha/Bohr) +Maximum force : 2.3495760794E-03 (Ha/Bohr) +Time for force calculation : 0.361 (sec) +Relax time : 14.244 (sec) +===================================================================== + Self Consistent Field (SCF#29) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473226685E+00 5.398E-04 2.344 +2 -1.2473227083E+00 3.640E-04 2.345 +3 -1.2473227753E+00 7.226E-05 2.203 +4 -1.2473226657E+00 1.743E-05 1.989 +5 -1.2473226901E+00 8.490E-06 1.870 +6 -1.2473226747E+00 8.189E-07 1.792 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473226747E+00 (Ha/atom) +Total free energy : -6.2366133737E+00 (Ha) +Band structure energy : -2.8478354092E+00 (Ha) +Exchange correlation energy : -2.4825809683E+00 (Ha) +Self and correction energy : -1.9385752378E+01 (Ha) +Entropy*kb*T : -1.1760947580E-06 (Ha) +Fermi level : -1.1940471349E-02 (Ha) +Average force : 1.0060735845E-03 (Ha/Bohr) +Maximum force : 1.9240418226E-03 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 13.571 (sec) +===================================================================== + Self Consistent Field (SCF#29) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2471687292E+00 1.032E-02 2.593 +2 -1.2473122990E+00 7.126E-03 2.594 +3 -1.2473481899E+00 1.960E-03 2.462 +4 -1.2473487908E+00 8.739E-04 2.324 +5 -1.2473490299E+00 1.791E-04 2.333 +6 -1.2473490179E+00 2.481E-05 1.990 +7 -1.2473490512E+00 1.474E-05 1.879 +8 -1.2473490586E+00 2.686E-06 1.887 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473490586E+00 (Ha/atom) +Total free energy : -6.2367452931E+00 (Ha) +Band structure energy : -2.8478905106E+00 (Ha) +Exchange correlation energy : -2.4825700354E+00 (Ha) +Self and correction energy : -1.9388054158E+01 (Ha) +Entropy*kb*T : -1.1609367859E-06 (Ha) +Fermi level : -1.2027638438E-02 (Ha) +Average force : 7.2055792972E-04 (Ha/Bohr) +Maximum force : 1.0726389684E-03 (Ha/Bohr) +Time for force calculation : 0.380 (sec) +Relax time : 18.938 (sec) +===================================================================== + Self Consistent Field (SCF#29) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473493813E+00 1.576E-04 2.238 +2 -1.2473492899E+00 1.049E-04 2.239 +3 -1.2473492803E+00 3.009E-05 2.116 +4 -1.2473493212E+00 4.307E-06 1.883 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473493212E+00 (Ha/atom) +Total free energy : -6.2367466059E+00 (Ha) +Band structure energy : -2.8478898706E+00 (Ha) +Exchange correlation energy : -2.4825699210E+00 (Ha) +Self and correction energy : -1.9388085926E+01 (Ha) +Entropy*kb*T : -1.1608024156E-06 (Ha) +Fermi level : -1.2029822084E-02 (Ha) +Average force : 7.3365796260E-04 (Ha/Bohr) +Maximum force : 1.0902590392E-03 (Ha/Bohr) +Time for force calculation : 0.382 (sec) +Relax time : 9.721 (sec) +===================================================================== + Self Consistent Field (SCF#29) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473494041E+00 6.138E-06 1.918 +2 -1.2473493177E+00 4.089E-06 1.918 +3 -1.2473493433E+00 1.355E-06 1.792 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473493433E+00 (Ha/atom) +Total free energy : -6.2367467163E+00 (Ha) +Band structure energy : -2.8478921977E+00 (Ha) +Exchange correlation energy : -2.4825693194E+00 (Ha) +Self and correction energy : -1.9388087021E+01 (Ha) +Entropy*kb*T : -1.1607991329E-06 (Ha) +Fermi level : -1.2030141683E-02 (Ha) +Average force : 7.3393345419E-04 (Ha/Bohr) +Maximum force : 1.0910710057E-03 (Ha/Bohr) +Time for force calculation : 0.380 (sec) +Relax time : 7.212 (sec) +===================================================================== + Self Consistent Field (SCF#29) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473493984E+00 7.810E-07 1.767 +2 -1.2473493622E+00 5.994E-07 1.767 +3 -1.2473493252E+00 7.619E-07 1.649 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473493252E+00 (Ha/atom) +Total free energy : -6.2367466260E+00 (Ha) +Band structure energy : -2.8478919702E+00 (Ha) +Exchange correlation energy : -2.4825691596E+00 (Ha) +Self and correction energy : -1.9388086432E+01 (Ha) +Entropy*kb*T : -1.1608021489E-06 (Ha) +Fermi level : -1.2030036189E-02 (Ha) +Average force : 7.3371413447E-04 (Ha/Bohr) +Maximum force : 1.0905308370E-03 (Ha/Bohr) +Time for force calculation : 0.385 (sec) +Relax time : 6.939 (sec) +===================================================================== + Self Consistent Field (SCF#29) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473493941E+00 4.798E-07 1.713 +2 -1.2473493996E+00 3.798E-07 1.714 +3 -1.2473493653E+00 5.092E-07 1.679 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473493653E+00 (Ha/atom) +Total free energy : -6.2367468263E+00 (Ha) +Band structure energy : -2.8478917923E+00 (Ha) +Exchange correlation energy : -2.4825690451E+00 (Ha) +Self and correction energy : -1.9388085993E+01 (Ha) +Entropy*kb*T : -1.1608038537E-06 (Ha) +Fermi level : -1.2029990225E-02 (Ha) +Average force : 7.3362758790E-04 (Ha/Bohr) +Maximum force : 1.0900750498E-03 (Ha/Bohr) +Time for force calculation : 0.386 (sec) +Relax time : 6.955 (sec) +===================================================================== + Self Consistent Field (SCF#29) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473493928E+00 3.525E-07 1.689 +2 -1.2473494134E+00 2.829E-07 1.689 +3 -1.2473493681E+00 6.253E-07 1.672 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473493681E+00 (Ha/atom) +Total free energy : -6.2367468403E+00 (Ha) +Band structure energy : -2.8478918686E+00 (Ha) +Exchange correlation energy : -2.4825689902E+00 (Ha) +Self and correction energy : -1.9388085855E+01 (Ha) +Entropy*kb*T : -1.1608044634E-06 (Ha) +Fermi level : -1.2029984668E-02 (Ha) +Average force : 7.3358610351E-04 (Ha/Bohr) +Maximum force : 1.0898519373E-03 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 6.839 (sec) +===================================================================== + Self Consistent Field (SCF#30) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473518363E+00 2.872E-04 2.325 +2 -1.2473517737E+00 1.476E-04 2.326 +3 -1.2473517147E+00 3.861E-05 2.189 +4 -1.2473517926E+00 5.781E-06 1.963 +5 -1.2473518054E+00 2.867E-06 1.735 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473518054E+00 (Ha/atom) +Total free energy : -6.2367590271E+00 (Ha) +Band structure energy : -2.8479012118E+00 (Ha) +Exchange correlation energy : -2.4825729875E+00 (Ha) +Self and correction energy : -1.9388303789E+01 (Ha) +Entropy*kb*T : -1.1604039379E-06 (Ha) +Fermi level : -1.2029330759E-02 (Ha) +Average force : 7.3427307145E-04 (Ha/Bohr) +Maximum force : 1.0914730116E-03 (Ha/Bohr) +Time for force calculation : 0.383 (sec) +Relax time : 11.706 (sec) +===================================================================== + Self Consistent Field (SCF#30) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473208084E+00 1.173E-02 2.499 +2 -1.2473490914E+00 7.836E-03 2.500 +3 -1.2473755160E+00 2.188E-03 2.411 +4 -1.2473769357E+00 3.362E-04 2.363 +5 -1.2473769539E+00 1.492E-04 1.953 +6 -1.2473769200E+00 2.393E-05 1.988 +7 -1.2473769339E+00 7.599E-06 1.874 +8 -1.2473769467E+00 2.003E-06 1.769 +Total number of SCF: 8 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473769467E+00 (Ha/atom) +Total free energy : -6.2368847337E+00 (Ha) +Band structure energy : -2.8475904565E+00 (Ha) +Exchange correlation energy : -2.4820882248E+00 (Ha) +Self and correction energy : -1.9390355204E+01 (Ha) +Entropy*kb*T : -1.1509997800E-06 (Ha) +Fermi level : -1.2153394516E-02 (Ha) +Average force : 8.6364273236E-04 (Ha/Bohr) +Maximum force : 1.9597668669E-03 (Ha/Bohr) +Time for force calculation : 0.382 (sec) +Relax time : 18.337 (sec) +===================================================================== + Self Consistent Field (SCF#30) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473821934E+00 2.000E-03 2.434 +2 -1.2473831115E+00 1.340E-03 2.435 +3 -1.2473840054E+00 3.616E-04 2.308 +4 -1.2473840845E+00 6.387E-05 2.199 +5 -1.2473840974E+00 2.949E-05 1.975 +6 -1.2473840751E+00 3.894E-06 1.842 +Total number of SCF: 6 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473840751E+00 (Ha/atom) +Total free energy : -6.2369203755E+00 (Ha) +Band structure energy : -2.8477553581E+00 (Ha) +Exchange correlation energy : -2.4822670987E+00 (Ha) +Self and correction energy : -1.9391111869E+01 (Ha) +Entropy*kb*T : -1.1565707078E-06 (Ha) +Fermi level : -1.2107839999E-02 (Ha) +Average force : 8.1906728463E-04 (Ha/Bohr) +Maximum force : 1.8035355352E-03 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 14.177 (sec) +===================================================================== + Self Consistent Field (SCF#30) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473837231E+00 1.549E-04 2.175 +2 -1.2473837263E+00 1.039E-04 2.176 +3 -1.2473837487E+00 2.761E-05 2.135 +4 -1.2473837088E+00 4.850E-06 1.845 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473837088E+00 (Ha/atom) +Total free energy : -6.2369185439E+00 (Ha) +Band structure energy : -2.8477503619E+00 (Ha) +Exchange correlation energy : -2.4822530692E+00 (Ha) +Self and correction energy : -1.9391071564E+01 (Ha) +Entropy*kb*T : -1.1562608979E-06 (Ha) +Fermi level : -1.2111615049E-02 (Ha) +Average force : 8.2292867321E-04 (Ha/Bohr) +Maximum force : 1.8204411251E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 9.542 (sec) +===================================================================== + Self Consistent Field (SCF#30) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473836686E+00 2.648E-06 1.741 +2 -1.2473836543E+00 1.590E-06 1.741 +3 -1.2473836498E+00 5.894E-07 1.620 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473836498E+00 (Ha/atom) +Total free energy : -6.2369182488E+00 (Ha) +Band structure energy : -2.8477434051E+00 (Ha) +Exchange correlation energy : -2.4822516738E+00 (Ha) +Self and correction energy : -1.9391063124E+01 (Ha) +Entropy*kb*T : -1.1561951627E-06 (Ha) +Fermi level : -1.2111819900E-02 (Ha) +Average force : 8.2300125906E-04 (Ha/Bohr) +Maximum force : 1.8206797864E-03 (Ha/Bohr) +Time for force calculation : 0.363 (sec) +Relax time : 6.755 (sec) +===================================================================== + Self Consistent Field (SCF#30) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473837042E+00 3.757E-06 1.733 +2 -1.2473836908E+00 2.629E-06 1.734 +3 -1.2473836668E+00 2.861E-07 1.583 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473836668E+00 (Ha/atom) +Total free energy : -6.2369183341E+00 (Ha) +Band structure energy : -2.8477453248E+00 (Ha) +Exchange correlation energy : -2.4822529235E+00 (Ha) +Self and correction energy : -1.9391067128E+01 (Ha) +Entropy*kb*T : -1.1562262940E-06 (Ha) +Fermi level : -1.2111611467E-02 (Ha) +Average force : 8.2273316593E-04 (Ha/Bohr) +Maximum force : 1.8194441756E-03 (Ha/Bohr) +Time for force calculation : 0.365 (sec) +Relax time : 6.710 (sec) +===================================================================== + Self Consistent Field (SCF#30) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473836963E+00 2.487E-07 1.666 +2 -1.2473837022E+00 1.941E-07 1.667 +3 -1.2473837076E+00 9.066E-08 1.525 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473837076E+00 (Ha/atom) +Total free energy : -6.2369185380E+00 (Ha) +Band structure energy : -2.8477447217E+00 (Ha) +Exchange correlation energy : -2.4822526093E+00 (Ha) +Self and correction energy : -1.9391066218E+01 (Ha) +Entropy*kb*T : -1.1562191563E-06 (Ha) +Fermi level : -1.2111657875E-02 (Ha) +Average force : 8.2283244044E-04 (Ha/Bohr) +Maximum force : 1.8198171211E-03 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 6.635 (sec) +===================================================================== + Self Consistent Field (SCF#31) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473843486E+00 2.141E-04 2.125 +2 -1.2473842872E+00 1.495E-04 2.126 +3 -1.2473842924E+00 2.162E-05 2.104 +4 -1.2473843610E+00 7.139E-06 1.827 +5 -1.2473844020E+00 2.656E-06 1.675 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473844020E+00 (Ha/atom) +Total free energy : -6.2369220099E+00 (Ha) +Band structure energy : -2.8477874647E+00 (Ha) +Exchange correlation energy : -2.4822992849E+00 (Ha) +Self and correction energy : -1.9391086396E+01 (Ha) +Entropy*kb*T : -1.1569839046E-06 (Ha) +Fermi level : -1.2084848726E-02 (Ha) +Average force : 6.7964765933E-04 (Ha/Bohr) +Maximum force : 1.4563919908E-03 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 11.085 (sec) +===================================================================== + Self Consistent Field (SCF#31) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473858750E+00 2.978E-04 2.085 +2 -1.2473861710E+00 2.084E-04 2.086 +3 -1.2473864133E+00 1.926E-05 2.065 +4 -1.2473864410E+00 5.384E-06 1.737 +5 -1.2473864615E+00 1.376E-06 1.734 +Total number of SCF: 5 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473864615E+00 (Ha/atom) +Total free energy : -6.2369323073E+00 (Ha) +Band structure energy : -2.8479857477E+00 (Ha) +Exchange correlation energy : -2.4824987699E+00 (Ha) +Self and correction energy : -1.9391176595E+01 (Ha) +Entropy*kb*T : -1.1593859274E-06 (Ha) +Fermi level : -1.1998868004E-02 (Ha) +Average force : 3.3098057260E-04 (Ha/Bohr) +Maximum force : 5.0580037373E-04 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 10.973 (sec) +===================================================================== + Self Consistent Field (SCF#31) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473864831E+00 1.130E-06 1.694 +2 -1.2473864658E+00 7.693E-07 1.695 +3 -1.2473864423E+00 2.691E-07 1.618 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473864423E+00 (Ha/atom) +Total free energy : -6.2369322113E+00 (Ha) +Band structure energy : -2.8479885760E+00 (Ha) +Exchange correlation energy : -2.4824969946E+00 (Ha) +Self and correction energy : -1.9391176062E+01 (Ha) +Entropy*kb*T : -1.1593788647E-06 (Ha) +Fermi level : -1.1999620828E-02 (Ha) +Average force : 3.2870320530E-04 (Ha/Bohr) +Maximum force : 5.0176434219E-04 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 6.766 (sec) +===================================================================== + Self Consistent Field (SCF#31) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473864837E+00 2.652E-07 1.653 +2 -1.2473865000E+00 2.132E-07 1.654 +3 -1.2473864520E+00 4.812E-07 1.640 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473864520E+00 (Ha/atom) +Total free energy : -6.2369322601E+00 (Ha) +Band structure energy : -2.8479885693E+00 (Ha) +Exchange correlation energy : -2.4824969559E+00 (Ha) +Self and correction energy : -1.9391176111E+01 (Ha) +Entropy*kb*T : -1.1593795566E-06 (Ha) +Fermi level : -1.1999567807E-02 (Ha) +Average force : 3.2884034121E-04 (Ha/Bohr) +Maximum force : 5.0193688023E-04 (Ha/Bohr) +Time for force calculation : 0.389 (sec) +Relax time : 6.818 (sec) +===================================================================== + Self Consistent Field (SCF#31) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473864839E+00 4.869E-07 1.678 +2 -1.2473865130E+00 3.813E-07 1.679 +3 -1.2473864627E+00 7.887E-07 1.626 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473864627E+00 (Ha/atom) +Total free energy : -6.2369323133E+00 (Ha) +Band structure energy : -2.8479885742E+00 (Ha) +Exchange correlation energy : -2.4824969383E+00 (Ha) +Self and correction energy : -1.9391176120E+01 (Ha) +Entropy*kb*T : -1.1593796639E-06 (Ha) +Fermi level : -1.1999560740E-02 (Ha) +Average force : 3.2885570147E-04 (Ha/Bohr) +Maximum force : 5.0192669822E-04 (Ha/Bohr) +Time for force calculation : 0.415 (sec) +Relax time : 7.267 (sec) +===================================================================== + Self Consistent Field (SCF#32) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473866463E+00 6.155E-05 1.990 +2 -1.2473865893E+00 3.878E-05 1.991 +3 -1.2473865799E+00 7.802E-06 1.877 +4 -1.2473865737E+00 1.906E-06 1.745 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473865737E+00 (Ha/atom) +Total free energy : -6.2369328683E+00 (Ha) +Band structure energy : -2.8480177675E+00 (Ha) +Exchange correlation energy : -2.4825272242E+00 (Ha) +Self and correction energy : -1.9391184126E+01 (Ha) +Entropy*kb*T : -1.1595072409E-06 (Ha) +Fermi level : -1.1991255374E-02 (Ha) +Average force : 3.1923740772E-04 (Ha/Bohr) +Maximum force : 4.8027761295E-04 (Ha/Bohr) +Time for force calculation : 0.378 (sec) +Relax time : 9.042 (sec) +===================================================================== + Self Consistent Field (SCF#32) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473909462E+00 1.115E-04 2.070 +2 -1.2473910339E+00 6.792E-05 2.071 +3 -1.2473910369E+00 3.972E-05 1.910 +4 -1.2473910387E+00 4.390E-06 1.910 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473910387E+00 (Ha/atom) +Total free energy : -6.2369551937E+00 (Ha) +Band structure energy : -2.8489111658E+00 (Ha) +Exchange correlation energy : -2.4834295499E+00 (Ha) +Self and correction energy : -1.9391437635E+01 (Ha) +Entropy*kb*T : -1.1614077106E-06 (Ha) +Fermi level : -1.1776582367E-02 (Ha) +Average force : 2.6581558551E-04 (Ha/Bohr) +Maximum force : 3.2540566804E-04 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 9.352 (sec) +===================================================================== + Self Consistent Field (SCF#32) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473910310E+00 6.834E-06 1.852 +2 -1.2473909968E+00 4.757E-06 1.853 +3 -1.2473909871E+00 1.367E-06 1.815 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473909871E+00 (Ha/atom) +Total free energy : -6.2369549357E+00 (Ha) +Band structure energy : -2.8488902557E+00 (Ha) +Exchange correlation energy : -2.4834101224E+00 (Ha) +Self and correction energy : -1.9391432120E+01 (Ha) +Entropy*kb*T : -1.1614065022E-06 (Ha) +Fermi level : -1.1779909875E-02 (Ha) +Average force : 2.6091519762E-04 (Ha/Bohr) +Maximum force : 3.2407894537E-04 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 7.167 (sec) +===================================================================== + Self Consistent Field (SCF#32) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473910519E+00 1.200E-06 1.813 +2 -1.2473910422E+00 8.065E-07 1.814 +3 -1.2473910159E+00 3.998E-07 1.685 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473910159E+00 (Ha/atom) +Total free energy : -6.2369550793E+00 (Ha) +Band structure energy : -2.8488944522E+00 (Ha) +Exchange correlation energy : -2.4834138579E+00 (Ha) +Self and correction energy : -1.9391433234E+01 (Ha) +Entropy*kb*T : -1.1614066850E-06 (Ha) +Fermi level : -1.1779221301E-02 (Ha) +Average force : 2.6233330550E-04 (Ha/Bohr) +Maximum force : 3.2464602215E-04 (Ha/Bohr) +Time for force calculation : 0.376 (sec) +Relax time : 7.013 (sec) +===================================================================== + Self Consistent Field (SCF#32) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473910550E+00 1.092E-06 1.703 +2 -1.2473910670E+00 7.676E-07 1.704 +3 -1.2473910957E+00 1.711E-08 1.639 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473910957E+00 (Ha/atom) +Total free energy : -6.2369554787E+00 (Ha) +Band structure energy : -2.8488944842E+00 (Ha) +Exchange correlation energy : -2.4834145591E+00 (Ha) +Self and correction energy : -1.9391433446E+01 (Ha) +Entropy*kb*T : -1.1614068815E-06 (Ha) +Fermi level : -1.1779029821E-02 (Ha) +Average force : 2.6258612764E-04 (Ha/Bohr) +Maximum force : 3.2469544039E-04 (Ha/Bohr) +Time for force calculation : 0.379 (sec) +Relax time : 6.862 (sec) +===================================================================== + Self Consistent Field (SCF#32) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473910555E+00 1.870E-07 1.685 +2 -1.2473910427E+00 1.501E-07 1.686 +3 -1.2473909846E+00 1.821E-08 1.563 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473909846E+00 (Ha/atom) +Total free energy : -6.2369549229E+00 (Ha) +Band structure energy : -2.8488954232E+00 (Ha) +Exchange correlation energy : -2.4834148144E+00 (Ha) +Self and correction energy : -1.9391433483E+01 (Ha) +Entropy*kb*T : -1.1614068561E-06 (Ha) +Fermi level : -1.1779069235E-02 (Ha) +Average force : 2.6266122810E-04 (Ha/Bohr) +Maximum force : 3.2476245659E-04 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 6.672 (sec) +===================================================================== + Self Consistent Field (SCF#32) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473910554E+00 3.371E-07 1.670 +2 -1.2473910753E+00 2.628E-07 1.670 +3 -1.2473910307E+00 5.520E-07 1.622 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473910307E+00 (Ha/atom) +Total free energy : -6.2369551537E+00 (Ha) +Band structure energy : -2.8488952881E+00 (Ha) +Exchange correlation energy : -2.4834146050E+00 (Ha) +Self and correction energy : -1.9391433471E+01 (Ha) +Entropy*kb*T : -1.1614068824E-06 (Ha) +Fermi level : -1.1779061771E-02 (Ha) +Average force : 2.6277338581E-04 (Ha/Bohr) +Maximum force : 3.2488439742E-04 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 6.768 (sec) +===================================================================== + Self Consistent Field (SCF#33) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473909196E+00 1.030E-04 2.168 +2 -1.2473909097E+00 5.051E-05 2.169 +3 -1.2473909297E+00 1.369E-05 2.008 +4 -1.2473909372E+00 2.395E-06 1.780 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473909372E+00 (Ha/atom) +Total free energy : -6.2369546862E+00 (Ha) +Band structure energy : -2.8488558392E+00 (Ha) +Exchange correlation energy : -2.4833729651E+00 (Ha) +Self and correction energy : -1.9391418350E+01 (Ha) +Entropy*kb*T : -1.1615013678E-06 (Ha) +Fermi level : -1.1782788251E-02 (Ha) +Average force : 2.4498202159E-04 (Ha/Bohr) +Maximum force : 3.0179349574E-04 (Ha/Bohr) +Time for force calculation : 0.370 (sec) +Relax time : 9.437 (sec) +===================================================================== + Self Consistent Field (SCF#33) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887021E+00 7.822E-05 2.006 +2 -1.2473886986E+00 5.314E-05 2.007 +3 -1.2473887394E+00 2.336E-05 1.808 +4 -1.2473887638E+00 2.628E-06 1.765 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473887638E+00 (Ha/atom) +Total free energy : -6.2369438188E+00 (Ha) +Band structure energy : -2.8482589076E+00 (Ha) +Exchange correlation energy : -2.4827734153E+00 (Ha) +Self and correction energy : -1.9391197323E+01 (Ha) +Entropy*kb*T : -1.1618536537E-06 (Ha) +Fermi level : -1.1850462451E-02 (Ha) +Average force : 7.5564184211E-05 (Ha/Bohr) +Maximum force : 1.4636450205E-04 (Ha/Bohr) +Time for force calculation : 0.382 (sec) +Relax time : 9.046 (sec) +===================================================================== + Self Consistent Field (SCF#33) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887670E+00 1.789E-06 1.750 +2 -1.2473887289E+00 1.090E-06 1.751 +3 -1.2473887213E+00 2.848E-07 1.635 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473887213E+00 (Ha/atom) +Total free energy : -6.2369436065E+00 (Ha) +Band structure energy : -2.8482562317E+00 (Ha) +Exchange correlation energy : -2.4827663079E+00 (Ha) +Self and correction energy : -1.9391194862E+01 (Ha) +Entropy*kb*T : -1.1618545526E-06 (Ha) +Fermi level : -1.1851817001E-02 (Ha) +Average force : 7.6457865526E-05 (Ha/Bohr) +Maximum force : 1.4942600743E-04 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.808 (sec) +===================================================================== + Self Consistent Field (SCF#33) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887169E+00 2.908E-05 1.790 +2 -1.2473887280E+00 2.037E-05 1.791 +3 -1.2473886924E+00 6.280E-07 1.738 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473886924E+00 (Ha/atom) +Total free energy : -6.2369434619E+00 (Ha) +Band structure energy : -2.8482445109E+00 (Ha) +Exchange correlation energy : -2.4827547507E+00 (Ha) +Self and correction energy : -1.9391190773E+01 (Ha) +Entropy*kb*T : -1.1618565154E-06 (Ha) +Fermi level : -1.1853217182E-02 (Ha) +Average force : 7.7047415748E-05 (Ha/Bohr) +Maximum force : 1.5340578667E-04 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 6.967 (sec) +===================================================================== + Self Consistent Field (SCF#33) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887490E+00 1.317E-05 1.741 +2 -1.2473887417E+00 9.218E-06 1.741 +3 -1.2473887705E+00 2.792E-07 1.643 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473887705E+00 (Ha/atom) +Total free energy : -6.2369438527E+00 (Ha) +Band structure energy : -2.8482507283E+00 (Ha) +Exchange correlation energy : -2.4827617841E+00 (Ha) +Self and correction energy : -1.9391193296E+01 (Ha) +Entropy*kb*T : -1.1618554202E-06 (Ha) +Fermi level : -1.1852260306E-02 (Ha) +Average force : 7.6637891247E-05 (Ha/Bohr) +Maximum force : 1.5086827140E-04 (Ha/Bohr) +Time for force calculation : 0.367 (sec) +Relax time : 6.746 (sec) +===================================================================== + Self Consistent Field (SCF#33) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887491E+00 4.949E-07 1.637 +2 -1.2473887500E+00 3.519E-07 1.638 +3 -1.2473887544E+00 1.993E-08 1.569 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473887544E+00 (Ha/atom) +Total free energy : -6.2369437718E+00 (Ha) +Band structure energy : -2.8482514876E+00 (Ha) +Exchange correlation energy : -2.4827617078E+00 (Ha) +Self and correction energy : -1.9391193208E+01 (Ha) +Entropy*kb*T : -1.1618554526E-06 (Ha) +Fermi level : -1.1852407389E-02 (Ha) +Average force : 7.6656252078E-05 (Ha/Bohr) +Maximum force : 1.5099083710E-04 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 6.607 (sec) +===================================================================== + Self Consistent Field (SCF#33) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887496E+00 2.174E-07 1.677 +2 -1.2473887469E+00 1.744E-07 1.678 +3 -1.2473887224E+00 7.271E-08 1.543 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473887224E+00 (Ha/atom) +Total free energy : -6.2369436122E+00 (Ha) +Band structure energy : -2.8482516354E+00 (Ha) +Exchange correlation energy : -2.4827618308E+00 (Ha) +Self and correction energy : -1.9391193255E+01 (Ha) +Entropy*kb*T : -1.1618554828E-06 (Ha) +Fermi level : -1.1852392922E-02 (Ha) +Average force : 7.6616636022E-05 (Ha/Bohr) +Maximum force : 1.5085011846E-04 (Ha/Bohr) +Time for force calculation : 0.369 (sec) +Relax time : 6.619 (sec) +===================================================================== + Self Consistent Field (SCF#34) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887289E+00 5.375E-05 1.929 +2 -1.2473886765E+00 3.728E-05 1.930 +3 -1.2473886793E+00 3.320E-06 1.811 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473886793E+00 (Ha/atom) +Total free energy : -6.2369433963E+00 (Ha) +Band structure energy : -2.8482465552E+00 (Ha) +Exchange correlation energy : -2.4827586170E+00 (Ha) +Self and correction energy : -1.9391192624E+01 (Ha) +Entropy*kb*T : -1.1618462999E-06 (Ha) +Fermi level : -1.1852703912E-02 (Ha) +Average force : 6.5531291492E-05 (Ha/Bohr) +Maximum force : 1.2258681916E-04 (Ha/Bohr) +Time for force calculation : 0.371 (sec) +Relax time : 7.177 (sec) +===================================================================== + Self Consistent Field (SCF#34) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473885633E+00 7.781E-05 2.017 +2 -1.2473886331E+00 5.403E-05 2.018 +3 -1.2473886623E+00 6.590E-06 1.876 +4 -1.2473886579E+00 1.823E-06 1.707 +Total number of SCF: 4 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473886579E+00 (Ha/atom) +Total free energy : -6.2369432895E+00 (Ha) +Band structure energy : -2.8482240098E+00 (Ha) +Exchange correlation energy : -2.4827359533E+00 (Ha) +Self and correction energy : -1.9391189006E+01 (Ha) +Entropy*kb*T : -1.1621217373E-06 (Ha) +Fermi level : -1.1854520990E-02 (Ha) +Average force : 5.0780620682E-05 (Ha/Bohr) +Maximum force : 8.1272623751E-05 (Ha/Bohr) +Time for force calculation : 0.361 (sec) +Relax time : 8.952 (sec) +===================================================================== + Self Consistent Field (SCF#34) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887103E+00 4.302E-06 1.691 +2 -1.2473886649E+00 2.958E-06 1.691 +3 -1.2473886386E+00 4.995E-07 1.646 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473886386E+00 (Ha/atom) +Total free energy : -6.2369431931E+00 (Ha) +Band structure energy : -2.8482248892E+00 (Ha) +Exchange correlation energy : -2.4827338347E+00 (Ha) +Self and correction energy : -1.9391188706E+01 (Ha) +Entropy*kb*T : -1.1621102981E-06 (Ha) +Fermi level : -1.1854998778E-02 (Ha) +Average force : 5.4051138571E-05 (Ha/Bohr) +Maximum force : 8.0327497311E-05 (Ha/Bohr) +Time for force calculation : 0.357 (sec) +Relax time : 6.650 (sec) +===================================================================== + Self Consistent Field (SCF#34) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887103E+00 5.013E-07 1.602 +2 -1.2473887179E+00 3.567E-07 1.603 +3 -1.2473887306E+00 2.053E-08 1.585 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473887306E+00 (Ha/atom) +Total free energy : -6.2369436530E+00 (Ha) +Band structure energy : -2.8482238978E+00 (Ha) +Exchange correlation energy : -2.4827334931E+00 (Ha) +Self and correction energy : -1.9391188673E+01 (Ha) +Entropy*kb*T : -1.1621089042E-06 (Ha) +Fermi level : -1.1854971370E-02 (Ha) +Average force : 5.4416642931E-05 (Ha/Bohr) +Maximum force : 8.0300123757E-05 (Ha/Bohr) +Time for force calculation : 0.372 (sec) +Relax time : 6.519 (sec) +===================================================================== + Self Consistent Field (SCF#34) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887102E+00 2.070E-07 1.715 +2 -1.2473887022E+00 1.630E-07 1.716 +3 -1.2473886747E+00 4.594E-08 1.600 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473886747E+00 (Ha/atom) +Total free energy : -6.2369433735E+00 (Ha) +Band structure energy : -2.8482243598E+00 (Ha) +Exchange correlation energy : -2.4827335424E+00 (Ha) +Self and correction energy : -1.9391188666E+01 (Ha) +Entropy*kb*T : -1.1621087652E-06 (Ha) +Fermi level : -1.1855008524E-02 (Ha) +Average force : 5.4502518350E-05 (Ha/Bohr) +Maximum force : 8.0204994930E-05 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 6.752 (sec) +===================================================================== + Self Consistent Field (SCF#34) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887102E+00 2.986E-07 1.687 +2 -1.2473887175E+00 2.317E-07 1.688 +3 -1.2473886836E+00 3.720E-07 1.649 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473886836E+00 (Ha/atom) +Total free energy : -6.2369434182E+00 (Ha) +Band structure energy : -2.8482244339E+00 (Ha) +Exchange correlation energy : -2.4827334685E+00 (Ha) +Self and correction energy : -1.9391188669E+01 (Ha) +Entropy*kb*T : -1.1621088000E-06 (Ha) +Fermi level : -1.1855007933E-02 (Ha) +Average force : 5.4482416272E-05 (Ha/Bohr) +Maximum force : 8.0195491907E-05 (Ha/Bohr) +Time for force calculation : 0.377 (sec) +Relax time : 6.782 (sec) +===================================================================== + Self Consistent Field (SCF#35) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473887215E+00 2.471E-05 1.989 +2 -1.2473886656E+00 1.108E-05 1.990 +3 -1.2473886715E+00 2.939E-06 1.874 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473886715E+00 (Ha/atom) +Total free energy : -6.2369433575E+00 (Ha) +Band structure energy : -2.8482241715E+00 (Ha) +Exchange correlation energy : -2.4827347672E+00 (Ha) +Self and correction energy : -1.9391189912E+01 (Ha) +Entropy*kb*T : -1.1620888405E-06 (Ha) +Fermi level : -1.1854806706E-02 (Ha) +Average force : 5.1563179210E-05 (Ha/Bohr) +Maximum force : 7.6659022891E-05 (Ha/Bohr) +Time for force calculation : 0.374 (sec) +Relax time : 7.295 (sec) +===================================================================== + Self Consistent Field (SCF#35) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473888953E+00 4.657E-05 1.879 +2 -1.2473888592E+00 3.242E-05 1.880 +3 -1.2473888552E+00 3.918E-06 1.864 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473888552E+00 (Ha/atom) +Total free energy : -6.2369442758E+00 (Ha) +Band structure energy : -2.8482448639E+00 (Ha) +Exchange correlation energy : -2.4827543892E+00 (Ha) +Self and correction energy : -1.9391213924E+01 (Ha) +Entropy*kb*T : -1.1616443187E-06 (Ha) +Fermi level : -1.1854239175E-02 (Ha) +Average force : 2.5276570794E-05 (Ha/Bohr) +Maximum force : 3.8437789136E-05 (Ha/Bohr) +Time for force calculation : 0.373 (sec) +Relax time : 7.162 (sec) +===================================================================== + Self Consistent Field (SCF#35) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473890241E+00 3.144E-05 1.770 +2 -1.2473889812E+00 2.200E-05 1.771 +3 -1.2473889897E+00 1.863E-06 1.763 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473889897E+00 (Ha/atom) +Total free energy : -6.2369449487E+00 (Ha) +Band structure energy : -2.8482586615E+00 (Ha) +Exchange correlation energy : -2.4827670096E+00 (Ha) +Self and correction energy : -1.9391229020E+01 (Ha) +Entropy*kb*T : -1.1612952427E-06 (Ha) +Fermi level : -1.1854504615E-02 (Ha) +Average force : 2.1717616143E-05 (Ha/Bohr) +Maximum force : 3.2168844643E-05 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.982 (sec) +===================================================================== + Self Consistent Field (SCF#35) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473890496E+00 1.192E-06 1.725 +2 -1.2473890285E+00 8.611E-07 1.726 +3 -1.2473889910E+00 3.442E-07 1.686 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473889910E+00 (Ha/atom) +Total free energy : -6.2369449549E+00 (Ha) +Band structure energy : -2.8482599120E+00 (Ha) +Exchange correlation energy : -2.4827675207E+00 (Ha) +Self and correction energy : -1.9391229669E+01 (Ha) +Entropy*kb*T : -1.1612787917E-06 (Ha) +Fermi level : -1.1854590416E-02 (Ha) +Average force : 2.2179862141E-05 (Ha/Bohr) +Maximum force : 3.2865741550E-05 (Ha/Bohr) +Time for force calculation : 0.378 (sec) +Relax time : 6.943 (sec) +===================================================================== + Self Consistent Field (SCF#35) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473890572E+00 1.992E-07 1.718 +2 -1.2473890692E+00 1.194E-07 1.719 +3 -1.2473890759E+00 8.136E-08 1.565 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473890759E+00 (Ha/atom) +Total free energy : -6.2369453793E+00 (Ha) +Band structure energy : -2.8482600703E+00 (Ha) +Exchange correlation energy : -2.4827684323E+00 (Ha) +Self and correction energy : -1.9391230694E+01 (Ha) +Entropy*kb*T : -1.1612525274E-06 (Ha) +Fermi level : -1.1854585072E-02 (Ha) +Average force : 2.2786947227E-05 (Ha/Bohr) +Maximum force : 3.4027444750E-05 (Ha/Bohr) +Time for force calculation : 0.384 (sec) +Relax time : 6.806 (sec) +===================================================================== + Self Consistent Field (SCF#35) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473890525E+00 2.057E-07 1.709 +2 -1.2473890422E+00 1.505E-07 1.710 +3 -1.2473890338E+00 1.181E-07 1.562 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473890338E+00 (Ha/atom) +Total free energy : -6.2369451690E+00 (Ha) +Band structure energy : -2.8482600425E+00 (Ha) +Exchange correlation energy : -2.4827678562E+00 (Ha) +Self and correction energy : -1.9391230060E+01 (Ha) +Entropy*kb*T : -1.1612688295E-06 (Ha) +Fermi level : -1.1854597249E-02 (Ha) +Average force : 2.2459658265E-05 (Ha/Bohr) +Maximum force : 3.3301627678E-05 (Ha/Bohr) +Time for force calculation : 0.381 (sec) +Relax time : 6.804 (sec) +===================================================================== + Self Consistent Field (SCF#35) +===================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -1.2473890526E+00 2.228E-07 1.729 +2 -1.2473890645E+00 1.811E-07 1.730 +3 -1.2473890236E+00 4.632E-07 1.655 +Total number of SCF: 3 +==================================================================== + Energy +==================================================================== +Free energy per atom : -1.2473890236E+00 (Ha/atom) +Total free energy : -6.2369451179E+00 (Ha) +Band structure energy : -2.8482601672E+00 (Ha) +Exchange correlation energy : -2.4827677986E+00 (Ha) +Self and correction energy : -1.9391230071E+01 (Ha) +Entropy*kb*T : -1.1612685491E-06 (Ha) +Fermi level : -1.1854597639E-02 (Ha) +Average force : 2.2469944864E-05 (Ha/Bohr) +Maximum force : 3.3340935645E-05 (Ha/Bohr) +Time for force calculation : 0.375 (sec) +Relax time : 6.893 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 2209.513 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* Main Developers: Qimen Xu, Abhiraj Sharma * +* Acknowledgements: U.S. DOE (DE-SC0019410); NSF (1333500,1553212) * +*************************************************************************** + diff --git a/tests/benchmarks/SiH4/SiH4.refrestart b/tests/benchmarks/SiH4/SiH4.refrestart new file mode 100644 index 00000000..45d6f313 --- /dev/null +++ b/tests/benchmarks/SiH4/SiH4.refrestart @@ -0,0 +1,23 @@ +:RELAXSTEP: 35 +:R: + 6.5596595733E+00 6.2006130989E+00 6.3798837565E+00 + 8.3222769665E+00 7.8505227776E+00 7.8213777548E+00 + 5.1183529326E+00 4.5774206661E+00 8.1671494894E+00 + 4.7657497092E+00 7.7918988195E+00 4.9112554633E+00 + 8.0339498184E+00 4.5795476379E+00 4.6203375361E+00 +:D: + 2.7456977672E-06 + -2.1052040988E-06 + 5.1637033819E-06 + -2.5836368343E-05 + 1.3470438029E-05 + 1.7613147785E-05 + -1.1494883131E-05 + -3.2019015524E-06 + -1.4959014378E-05 + 5.2328383641E-06 + -1.1754176154E-05 + -2.6045300369E-05 + 2.9352715343E-05 + 3.5908437759E-06 + 1.8227463579E-05 diff --git a/tests/benchmarks/run_benchmarks.m b/tests/benchmarks/run_benchmarks.m new file mode 100644 index 00000000..711ee0cc --- /dev/null +++ b/tests/benchmarks/run_benchmarks.m @@ -0,0 +1,15 @@ +% restoredefaultpath % warning: this will remove all the user-set path +addpath(genpath('../../src')); + +fnames = {'Al_Vacancy/Al', 'Au_13/Au_13', 'Au_FCC/Au', 'BaTiO3/BaTiO3', ... + 'C_511/C', 'CO/CO', 'Cu_FCC/Cu_fcc', 'Fe_411/Fe', 'H2O_sheet/H2O_sheet',... + 'H2O_wire/H2O_wire','MoS2/MoS2', 'Na_BCC/Na_bcc', 'O2/O2', 'SiH4/SiH4'}; + +for itest = 1:length(fnames) + name = fnames{itest}; + clear S; clc; diary(strcat(name,'.log')); + S = msparc(name); + % save(strcat(name,'.mat'), 'S'); + diary off; +end + diff --git a/tests/runtests.m b/tests/runtests.m new file mode 100644 index 00000000..479c941e --- /dev/null +++ b/tests/runtests.m @@ -0,0 +1,20 @@ +% restoredefaultpath % warning: this will remove all the user-set path +addpath(genpath('../src')); + +fnames = {'BC/H2O_sheet/H2O_Nx_28','BC/H2O_wire/H2O_wire','MeshConvergence/Si8-ONCV-0.7',... + 'MeshConvergence/Si8-ONCV-0.6','MeshConvergence/Si8-ONCV-0.5','MeshConvergence/Si8-ONCV-0.4',... + 'MeshConvergence/Si8-ONCV-0.3','MeshConvergence/Si8-ONCV-0.2', ... + 'MD/NVE/Si8/Si8', 'MD/NVE/Si64/Si64' 'Nonorthogonal/Al/Al', ... + 'Nonorthogonal/Si/Si', 'Relax/Si/Si', 'Relax/SiH4/SiH4', 'Relax/vol_relax/Si/Si',... + 'Spin/Fe/Fe','Spin/O2/O2'}; + +for itest = 1:length(fnames) + name = fnames{itest}; + clear S; clc; + % diary(strcat(name,'.log')); + S = msparc(name); + % save(strcat(name,'.mat'), 'S'); + % diary off; +end + +