From 054fc4864ddc91da06c316c7aafa8f06b1a1becb Mon Sep 17 00:00:00 2001 From: ouqi0711 Date: Wed, 8 Feb 2023 14:30:54 +0800 Subject: [PATCH] added DeePKS+SOC example --- examples/deepks/README | 6 +- examples/deepks/lcao_CsPbI3/INPUT | 32 + examples/deepks/lcao_CsPbI3/STRU | 41 + examples/deepks/lcao_CsPbI3/jle.orb | 5817 +++++++++++++++++ examples/deepks/lcao_CsPbI3/model.ptg | Bin 0 -> 295009 bytes examples/deepks/lcao_CsPbI3/run.sh | 7 + .../module_deepks/LCAO_deepks_io.cpp | 2 +- tests/PP_ORB/Cs_ONCV_PBE_FR-1.0.upf | 2245 +++++++ tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb | 1784 +++++ tests/PP_ORB/I_ONCV_PBE_FR-1.1.upf | 2244 +++++++ tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb | 1260 ++++ tests/PP_ORB/Pb_ONCV_PBE_FR-1.0.upf | 2918 +++++++++ tests/PP_ORB/Pb_gga_7au_100Ry_2s2p2d1f.orb | 1260 ++++ 13 files changed, 17614 insertions(+), 2 deletions(-) create mode 100644 examples/deepks/lcao_CsPbI3/INPUT create mode 100644 examples/deepks/lcao_CsPbI3/STRU create mode 100644 examples/deepks/lcao_CsPbI3/jle.orb create mode 100644 examples/deepks/lcao_CsPbI3/model.ptg create mode 100755 examples/deepks/lcao_CsPbI3/run.sh create mode 100644 tests/PP_ORB/Cs_ONCV_PBE_FR-1.0.upf create mode 100755 tests/PP_ORB/Cs_gga_10au_100Ry_4s2p1d.orb create mode 100644 tests/PP_ORB/I_ONCV_PBE_FR-1.1.upf create mode 100755 tests/PP_ORB/I_gga_7au_100Ry_2s2p2d1f.orb create mode 100644 tests/PP_ORB/Pb_ONCV_PBE_FR-1.0.upf create mode 100755 tests/PP_ORB/Pb_gga_7au_100Ry_2s2p2d1f.orb diff --git a/examples/deepks/README b/examples/deepks/README index e6a144b1a6..491f71ffdc 100644 --- a/examples/deepks/README +++ b/examples/deepks/README @@ -4,7 +4,7 @@ / /*******************************************************************************/ -Here are two examples: +Here are three examples: 1. Generate projectors (a series of bessel functions) for DeePKS. \ A file named `jle.orb` will be generated which contains the projectors. @@ -16,3 +16,7 @@ be generated which are for DeePKS training only. The total energy and \ force will be output in a way as a normal SCF job does. - see lcao_H2O + +3. A scf calculation with a trained DeePKS model loaded and with SOC effect taken into account. The total energy and bands will be output in a way as a normal SCF+SOC job does. + + - see lcao_CsPbI3 \ No newline at end of file diff --git a/examples/deepks/lcao_CsPbI3/INPUT b/examples/deepks/lcao_CsPbI3/INPUT new file mode 100644 index 0000000000..a3130f5f0f --- /dev/null +++ b/examples/deepks/lcao_CsPbI3/INPUT @@ -0,0 +1,32 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation scf +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 100 +scf_thr 1e-7 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type lcao +kspacing 0.1 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.0015 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (6.Deepks) +deepks_scf 1 +deepks_model model.ptg + +#Parameters (7.SOC) +lspinorb 1 + diff --git a/examples/deepks/lcao_CsPbI3/STRU b/examples/deepks/lcao_CsPbI3/STRU new file mode 100644 index 0000000000..1636c00005 --- /dev/null +++ b/examples/deepks/lcao_CsPbI3/STRU @@ -0,0 +1,41 @@ +ATOMIC_SPECIES +Cs 1 Cs_ONCV_PBE_FR-1.0.upf upf201 +Pb 1 Pb_ONCV_PBE_FR-1.0.upf upf201 +I 1 I_ONCV_PBE_FR-1.1.upf upf201 + +NUMERICAL_ORBITAL +Cs_gga_10au_100Ry_4s2p1d.orb +Pb_gga_7au_100Ry_2s2p2d1f.orb +I_gga_7au_100Ry_2s2p2d1f.orb + +LATTICE_CONSTANT +1.88972613 + +LATTICE_VECTORS +6.29158773173 -5.96139346257e-13 5.44227741356e-14 #latvec1 +-5.9613934637e-13 6.29158773173 3.04139407466e-15 #latvec2 +5.44227867363e-14 3.04121878165e-15 6.29158773173 #latvec3 + +ATOMIC_POSITIONS +Direct + +Cs #label +0 #magnetism +1 #number of atoms +0.5 0.5 0.5 + +Pb #label +0 #magnetism +1 #number of atoms +1 1 1 + +I #label +0 #magnetism +3 #number of atoms +8.33458276035e-15 1.4825841766e-15 0.5 +9.23733447273e-15 0.5 1.84769927088e-14 +0.5 1 1 + +NUMERICAL_DESCRIPTOR +jle.orb + diff --git a/examples/deepks/lcao_CsPbI3/jle.orb b/examples/deepks/lcao_CsPbI3/jle.orb new file mode 100644 index 0000000000..d630554583 --- /dev/null +++ b/examples/deepks/lcao_CsPbI3/jle.orb @@ -0,0 +1,5817 @@ +--------------------------------------------------------------------------- +Energy Cutoff(Ry) 100 +Radius Cutoff(a.u.) 5 +Lmax 2 +Number of Sorbitals--> 15 +Number of Porbitals--> 15 +Number of Dorbitals--> 15 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 505 +dr 0.01 + Type L N + 0 0 0 +1.000000000000e+00 9.999934202767e-01 9.999736812627e-01 9.999407834256e-01 +9.998947275446e-01 9.998355147105e-01 9.997631463261e-01 9.996776241054e-01 +9.995789500740e-01 9.994671265693e-01 9.993421562398e-01 9.992040420456e-01 +9.990527872577e-01 9.988883954587e-01 9.987108705420e-01 9.985202167122e-01 +9.983164384844e-01 9.980995406847e-01 9.978695284498e-01 9.976264072266e-01 +9.973701827725e-01 9.971008611549e-01 9.968184487513e-01 9.965229522488e-01 +9.962143786442e-01 9.958927352436e-01 9.955580296623e-01 9.952102698246e-01 +9.948494639636e-01 9.944756206207e-01 9.940887486459e-01 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R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + 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 using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Cs 55.00 9 3 4 upf +# +# n l f energy (Ha) + 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 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.56 -0.98 5 8 5.20 + 1 2.59 -0.48 5 8 5.13 + 2 2.78 0.05 5 8 6.06 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.50 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.9044 + 1 2 1.5909 + 2 2 1.7436 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# 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 + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 + 0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 + 0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 + 0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 + 0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 + 0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 + 0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 + 0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 + 0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 + 0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 + 0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 + 1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 + 1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 + 1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 + 1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 + 1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 + 1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 + 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+-8.66629465477987e-04 -8.41178394561519e-04 -8.11131744551798e-04 -7.76395358956696e-04 +-7.36989016631689e-04 -6.93070338839446e-04 -6.44955600823721e-04 -5.93134873053178e-04 +-5.38278824371510e-04 -4.81234703042188e-04 -4.23009515201791e-04 -3.64739253020135e-04 +-3.07644153883182e-04 -2.52971317556487e-04 -2.01927446894105e-04 -1.55605851421437e-04 +-1.14912987096927e-04 -8.05005301077686e-05 -5.27091582864211e-05 -3.15297552375839e-05 +-1.65866464846783e-05 -7.14579263287754e-06 -2.14875026142220e-06 -2.70881214187949e-07 +0.00000000000000e+00 diff --git a/tests/PP_ORB/I_ONCV_PBE_FR-1.1.upf b/tests/PP_ORB/I_ONCV_PBE_FR-1.1.upf new file mode 100644 index 0000000000..54aa0279e5 --- /dev/null +++ b/tests/PP_ORB/I_ONCV_PBE_FR-1.1.upf @@ -0,0 +1,2244 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + 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 using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + I 53.00 8 3 4 upf +# +# n l f energy (Ha) + 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 5.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.39 -0.64 5 8 3.07 + 1 3.33 -0.25 5 8 3.94 + 2 3.18 -1.82 5 8 8.34 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.67 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.6007 + 1 2 1.1215 + 2 2 1.8493 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# 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 + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 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5.91944133932851e-03 +5.77663452470403e-03 5.57418021402015e-03 5.31291940579803e-03 4.99575045657931e-03 +4.62780214068196e-03 4.21648954928328e-03 3.77142184385419e-03 3.30413955149000e-03 +2.82767227625805e-03 2.35592459056339e-03 1.90291696142289e-03 1.48192776808087e-03 +1.10459932146814e-03 7.80082794627064e-04 5.14301933320235e-04 3.09411853311436e-04 +1.63516667334895e-04 7.06888288892776e-05 2.13058338634242e-05 2.68919830291794e-06 +-0.00000000000000e+00 diff --git a/tests/PP_ORB/Pb_ONCV_PBE_FR-1.0.upf b/tests/PP_ORB/Pb_ONCV_PBE_FR-1.0.upf new file mode 100644 index 0000000000..2292fe0bcf --- /dev/null +++ b/tests/PP_ORB/Pb_ONCV_PBE_FR-1.0.upf @@ -0,0 +1,2918 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + fully-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full description of the + input data below. + + 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 using these pseudopotentials. + + ----- + + This pseudopotential was produced with the SG15 1.0 and/or 1.1 + parameter sets, the Schlipf-Gygi norm-conserving pseudopotential + library. For details of the construction and testing of the + pseudopotential please refer to: + + M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + + The above authors kindly ask that you include this reference in all + publications associated to this pseudopotential. + + Please note this fully-relativistic version does not employ the + above self-consistent procedure at the fully-relativistic level. + + ----- + + This pseudopotential was produced by Peter Scherpelz for the purpose + of performing GW calculations with spin-orbit-coupling. Please see + the publication: + + P. Scherpelz, M. Govoni, I. Hamada, G. Galli; J. Chem. Theory Comput. (2016) + http://dx.doi.org/10.1021/acs.jctc.6b00114 + + If you use these pseudopotentials in your work, we also kindly ask + that you cite the above publication. + + ----- + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + The SG15 library is Copyright 2015 The Regents of the University of + California. Further modifications of these files are Copyright 2016 + Peter Scherpelz. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Pb 82.00 12 3 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 3 2 10.00 + 4 0 2.00 + 4 1 6.00 + 4 2 10.00 + 4 3 14.00 + 5 0 2.00 + 5 1 6.00 + 5 2 10.00 + 6 0 2.00 + 6 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 3.56 -0.44 5 8 3.96 + 1 3.60 -0.11 5 8 3.58 + 2 3.31 -0.74 5 8 6.05 + 3 3.60 0.27 5 8 5.62 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.90 0.00 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.1484 + 1 2 1.0863 + 2 2 1.1336 + 3 2 1.2264 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00 +# +# 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 + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 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