diff --git a/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf new file mode 100644 index 0000000000000000000000000000000000000000..f8b1ebb63c87d413e9291f7c0b9fd8707f9c8256 --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf @@ -0,0 +1,897 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-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 discription 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. + + + Copyright 2015 The Regents of the University of California + + 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. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 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 + 0 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 + + + + + + + + + 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 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3.785767743619e-04 + 1.983765869872e-04 8.519893699498e-05 2.556086363756e-05 3.217573100688e-06 + 0.000000000000e+00 \ No newline at end of file diff --git a/ABACUS-DeePKS/H2O-deepks-pw/INPUT b/ABACUS-DeePKS/H2O-deepks-pw/INPUT new file mode 100644 index 0000000000000000000000000000000000000000..e167aa7fd56c22a07e75b29bd950fef5a0817445 --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/INPUT @@ -0,0 +1,29 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix abacus +calculation scf +ntype 2 +nbands 6 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-8 +scf_nmax 50 + +#Parameters (3.Basis) +basis_type pw +gamma_only 1 + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (6.File) +out_band 0 +deepks_out_labels 1 +deepks_descriptor_lmax 2 diff --git a/ABACUS-DeePKS/H2O-deepks-pw/INPUTs b/ABACUS-DeePKS/H2O-deepks-pw/INPUTs new file mode 100644 index 0000000000000000000000000000000000000000..44ca6c0838a223e9ddea4635bac971e5b8e9b1bc --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/INPUTs @@ -0,0 +1,8 @@ +INPUT_ORBITAL_INFORMATION + +1 // smooth or not +0.1 // smearing_sigma +20 // energy cutoff for spherical bessel functions(Ry) +2 // cutoff of wavefunctions(a.u.) +1.0e-12 // tolerence + diff --git a/ABACUS-DeePKS/H2O-deepks-pw/KPT b/ABACUS-DeePKS/H2O-deepks-pw/KPT new file mode 100644 index 0000000000000000000000000000000000000000..c289c0158aae156b859e94d68a89c8fc3741b1be --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf new file mode 100644 index 0000000000000000000000000000000000000000..7e7db6d66f69ceb7e960ade73fd5d8885fb5ffb8 --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf @@ -0,0 +1,1224 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-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 discription 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. + + + Copyright 2015 The Regents of the University of California + + 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. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 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 + 0 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 + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 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H_ONCV_PBE-1.0.upf +O 15.9994 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +LATTICE_CONSTANT +10 + +LATTICE_VECTORS +1 0 0 +0 1 0 +0 0 1 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +0.2336137046291667 0.8630016418166666 0.7271997623458333 1 1 1 +0.23417266949166665 0.9245341895916668 0.7207232227333333 1 1 1 +O +0 +1 +0.20910677665833333 0.894927691625 0.7301984601833333 1 1 1 diff --git a/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat b/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat new file mode 100644 index 0000000000000000000000000000000000000000..843547ef0cc0d477e09d0a61e61f5475ba8a1f4d --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat @@ -0,0 +1,48 @@ +H atom_index 1 n_descriptor 117 +8.6337 1.64286 0.335071 0.131771 0.0476684 0.0225226 0.0116164 0.00588298 +0.00324368 0.00153789 0.000798237 0.000364279 0.000169084 0.405463 0.774783 3.17103 +0.320238 0.401018 0.416599 0.14597 0.167703 0.171042 0.0557152 0.0694168 +0.0828051 0.0175949 0.0286645 0.0360523 0.0056741 0.0115018 0.0162086 0.00148592 +0.00484878 0.00673434 0.00040785 0.00193997 0.00298168 9.45225e-05 0.000774866 0.00111817 +4.80692e-05 0.000284433 0.00046522 3.31228e-05 9.92706e-05 0.000144674 2.49332e-05 3.36781e-05 +6.29598e-05 3.55959e-06 3.76563e-06 9.19828e-06 1.86463e-05 0.000495479 0.0158654 0.0164122 +0.131167 1.21854e-06 0.000498166 0.0170361 0.0182622 0.0229838 2.37349e-06 9.79136e-05 +0.0136992 0.0149038 0.0194728 1.80217e-06 5.19709e-05 0.00925381 0.0100169 0.0128096 +1.06341e-06 2.84027e-05 0.00556941 0.00600754 0.00883919 7.26986e-07 1.36759e-05 0.00323978 +0.00348365 0.00503592 3.53711e-07 8.26414e-06 0.0018024 0.00181919 0.00317192 2.11246e-07 +4.17861e-06 0.000941667 0.00095985 0.00160115 8.42441e-08 2.41634e-06 0.000409661 0.000474298 +0.000895715 3.5565e-08 1.34604e-06 0.000179148 0.000214292 0.000381697 8.8433e-09 7.5638e-07 +6.30949e-05 9.13342e-05 0.000190989 1.63448e-09 4.21859e-07 2.09944e-05 2.95453e-05 5.76515e-05 +2.52811e-11 1.59956e-08 9.63818e-08 1.87631e-07 3.57585e-06 +H atom_index 2 n_descriptor 117 +8.58629 1.64279 0.333321 0.131436 0.0468976 0.0222956 0.0113884 0.00582681 +0.00319229 0.00153173 0.000789979 0.000365163 0.000168024 0.428327 0.774951 3.22546 +0.323387 0.400148 0.416881 0.146513 0.167956 0.171337 0.055514 0.0696468 +0.084421 0.017907 0.0288043 0.0363163 0.0057377 0.0115866 0.0166051 0.00156437 +0.0048947 0.00681812 0.000422159 0.0019657 0.00307941 0.000100246 0.00078749 0.00113914 +4.58591e-05 0.00029052 0.000486945 2.9619e-05 0.000101678 0.000148827 2.33115e-05 3.48065e-05 +6.73526e-05 3.39956e-06 3.69115e-06 9.03414e-06 1.10973e-05 0.000561533 0.0158827 0.0160544 +0.10203 6.96469e-07 0.000543107 0.0165868 0.0179468 0.0209534 1.26938e-06 9.31636e-05 +0.0134988 0.0147624 0.0188412 3.49364e-07 5.21841e-05 0.00908559 0.00980599 0.0124494 +4.8741e-07 2.80017e-05 0.00548797 0.00595887 0.00872226 1.47042e-07 1.40112e-05 0.00319001 +0.00341412 0.00497452 1.55652e-07 8.11539e-06 0.00178868 0.00181172 0.00315219 4.1026e-08 +4.25747e-06 0.000928262 0.000949085 0.00159341 4.33366e-08 2.31115e-06 0.000414829 0.000471228 +0.000894336 6.82658e-09 1.32567e-06 0.000177523 0.00021326 0.000381831 8.50005e-09 6.9477e-07 +6.49545e-05 9.12906e-05 0.000191355 1.17968e-09 4.23974e-07 2.02826e-05 2.98077e-05 5.78414e-05 +1.08748e-09 1.83654e-08 6.91167e-08 2.28524e-07 2.85146e-06 +O atom_index 1 n_descriptor 117 +8.39927 1.74924 0.320158 0.112639 0.0233291 0.00835168 0.00230151 0.0010965 +0.000685832 0.000358311 0.000283113 0.000141987 0.000102514 0.382931 0.785038 3.18816 +0.325464 0.403513 0.435225 0.17871 0.182868 0.186876 0.081024 0.0943096 +0.0978905 0.0362042 0.0431748 0.0474245 0.0161162 0.0227891 0.0232373 0.00758905 +0.0103734 0.0116325 0.00351414 0.00558713 0.00573454 0.00161866 0.00241805 0.00274659 +0.000718772 0.00125817 0.00128576 0.000294225 0.000473332 0.000545205 0.000127139 0.00025082 +0.000258046 1.45077e-05 2.71564e-05 2.99321e-05 5.9403e-06 0.000288006 0.000502287 0.000630795 +0.184366 1.39968e-06 0.000332439 0.000510098 0.000734575 0.00738666 1.21917e-06 0.000269666 +0.000294478 0.000627856 0.00317448 8.51215e-07 0.000146432 0.000184091 0.000469511 0.000989314 +5.24365e-07 8.09823e-05 0.000142 0.000310221 0.000470881 2.93804e-07 4.30581e-05 8.14991e-05 +0.000204871 0.000233799 1.7751e-07 2.40895e-05 6.00404e-05 0.0001152 0.000138208 9.21282e-08 +1.2903e-05 3.32158e-05 6.96494e-05 8.43918e-05 5.36017e-08 7.13565e-06 2.17522e-05 3.78762e-05 +5.14935e-05 2.54311e-08 3.67034e-06 1.15774e-05 2.31958e-05 2.95982e-05 1.37544e-08 1.98643e-06 +6.89745e-06 1.34907e-05 1.75484e-05 5.01753e-09 8.71328e-07 3.17905e-06 8.07677e-06 8.7924e-06 +3.33246e-11 5.102e-09 4.27705e-08 5.0544e-08 4.80027e-06 diff --git a/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat.bak b/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat.bak new file mode 100644 index 0000000000000000000000000000000000000000..843547ef0cc0d477e09d0a61e61f5475ba8a1f4d --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat.bak @@ -0,0 +1,48 @@ +H atom_index 1 n_descriptor 117 +8.6337 1.64286 0.335071 0.131771 0.0476684 0.0225226 0.0116164 0.00588298 +0.00324368 0.00153789 0.000798237 0.000364279 0.000169084 0.405463 0.774783 3.17103 +0.320238 0.401018 0.416599 0.14597 0.167703 0.171042 0.0557152 0.0694168 +0.0828051 0.0175949 0.0286645 0.0360523 0.0056741 0.0115018 0.0162086 0.00148592 +0.00484878 0.00673434 0.00040785 0.00193997 0.00298168 9.45225e-05 0.000774866 0.00111817 +4.80692e-05 0.000284433 0.00046522 3.31228e-05 9.92706e-05 0.000144674 2.49332e-05 3.36781e-05 +6.29598e-05 3.55959e-06 3.76563e-06 9.19828e-06 1.86463e-05 0.000495479 0.0158654 0.0164122 +0.131167 1.21854e-06 0.000498166 0.0170361 0.0182622 0.0229838 2.37349e-06 9.79136e-05 +0.0136992 0.0149038 0.0194728 1.80217e-06 5.19709e-05 0.00925381 0.0100169 0.0128096 +1.06341e-06 2.84027e-05 0.00556941 0.00600754 0.00883919 7.26986e-07 1.36759e-05 0.00323978 +0.00348365 0.00503592 3.53711e-07 8.26414e-06 0.0018024 0.00181919 0.00317192 2.11246e-07 +4.17861e-06 0.000941667 0.00095985 0.00160115 8.42441e-08 2.41634e-06 0.000409661 0.000474298 +0.000895715 3.5565e-08 1.34604e-06 0.000179148 0.000214292 0.000381697 8.8433e-09 7.5638e-07 +6.30949e-05 9.13342e-05 0.000190989 1.63448e-09 4.21859e-07 2.09944e-05 2.95453e-05 5.76515e-05 +2.52811e-11 1.59956e-08 9.63818e-08 1.87631e-07 3.57585e-06 +H atom_index 2 n_descriptor 117 +8.58629 1.64279 0.333321 0.131436 0.0468976 0.0222956 0.0113884 0.00582681 +0.00319229 0.00153173 0.000789979 0.000365163 0.000168024 0.428327 0.774951 3.22546 +0.323387 0.400148 0.416881 0.146513 0.167956 0.171337 0.055514 0.0696468 +0.084421 0.017907 0.0288043 0.0363163 0.0057377 0.0115866 0.0166051 0.00156437 +0.0048947 0.00681812 0.000422159 0.0019657 0.00307941 0.000100246 0.00078749 0.00113914 +4.58591e-05 0.00029052 0.000486945 2.9619e-05 0.000101678 0.000148827 2.33115e-05 3.48065e-05 +6.73526e-05 3.39956e-06 3.69115e-06 9.03414e-06 1.10973e-05 0.000561533 0.0158827 0.0160544 +0.10203 6.96469e-07 0.000543107 0.0165868 0.0179468 0.0209534 1.26938e-06 9.31636e-05 +0.0134988 0.0147624 0.0188412 3.49364e-07 5.21841e-05 0.00908559 0.00980599 0.0124494 +4.8741e-07 2.80017e-05 0.00548797 0.00595887 0.00872226 1.47042e-07 1.40112e-05 0.00319001 +0.00341412 0.00497452 1.55652e-07 8.11539e-06 0.00178868 0.00181172 0.00315219 4.1026e-08 +4.25747e-06 0.000928262 0.000949085 0.00159341 4.33366e-08 2.31115e-06 0.000414829 0.000471228 +0.000894336 6.82658e-09 1.32567e-06 0.000177523 0.00021326 0.000381831 8.50005e-09 6.9477e-07 +6.49545e-05 9.12906e-05 0.000191355 1.17968e-09 4.23974e-07 2.02826e-05 2.98077e-05 5.78414e-05 +1.08748e-09 1.83654e-08 6.91167e-08 2.28524e-07 2.85146e-06 +O atom_index 1 n_descriptor 117 +8.39927 1.74924 0.320158 0.112639 0.0233291 0.00835168 0.00230151 0.0010965 +0.000685832 0.000358311 0.000283113 0.000141987 0.000102514 0.382931 0.785038 3.18816 +0.325464 0.403513 0.435225 0.17871 0.182868 0.186876 0.081024 0.0943096 +0.0978905 0.0362042 0.0431748 0.0474245 0.0161162 0.0227891 0.0232373 0.00758905 +0.0103734 0.0116325 0.00351414 0.00558713 0.00573454 0.00161866 0.00241805 0.00274659 +0.000718772 0.00125817 0.00128576 0.000294225 0.000473332 0.000545205 0.000127139 0.00025082 +0.000258046 1.45077e-05 2.71564e-05 2.99321e-05 5.9403e-06 0.000288006 0.000502287 0.000630795 +0.184366 1.39968e-06 0.000332439 0.000510098 0.000734575 0.00738666 1.21917e-06 0.000269666 +0.000294478 0.000627856 0.00317448 8.51215e-07 0.000146432 0.000184091 0.000469511 0.000989314 +5.24365e-07 8.09823e-05 0.000142 0.000310221 0.000470881 2.93804e-07 4.30581e-05 8.14991e-05 +0.000204871 0.000233799 1.7751e-07 2.40895e-05 6.00404e-05 0.0001152 0.000138208 9.21282e-08 +1.2903e-05 3.32158e-05 6.96494e-05 8.43918e-05 5.36017e-08 7.13565e-06 2.17522e-05 3.78762e-05 +5.14935e-05 2.54311e-08 3.67034e-06 1.15774e-05 2.31958e-05 2.95982e-05 1.37544e-08 1.98643e-06 +6.89745e-06 1.34907e-05 1.75484e-05 5.01753e-09 8.71328e-07 3.17905e-06 8.07677e-06 8.7924e-06 +3.33246e-11 5.102e-09 4.27705e-08 5.0544e-08 4.80027e-06 diff --git a/ABACUS-DeePKS/H2O-deepks-pw/logout.bak b/ABACUS-DeePKS/H2O-deepks-pw/logout.bak new file mode 100644 index 0000000000000000000000000000000000000000..964c4479015fc1c5dd0fa4fe9dbaf9867ccff8c6 --- /dev/null +++ b/ABACUS-DeePKS/H2O-deepks-pw/logout.bak @@ -0,0 +1,73 @@ + ********************************************************* + * * + * WELCOME TO ABACUS * + * * + * 'Atomic-orbital Based Ab-initio * + * Computation at UStc' * + * * + * Website: http://abacus.ustc.edu.cn/ * + * * + ********************************************************* + Sat Jan 30 16:21:16 2021 + MAKE THE DIR : OUT.abacus/ + DONE(0.0508616 SEC) : SETUP UNITCELL + DONE(0.0510054 SEC) : INIT K-POINTS + --------------------------------------------------------- + This calculation is self-consistent + --------------------------------------------------------- + SPIN KPOINTS PROCESSORS + 1 1 1 + --------------------------------------------------------- + Use plane wave basis + --------------------------------------------------------- + ELEMENT NATOM XC + H 2 PBE + O 1 PBE + --------------------------------------------------------- + Initial plane wave basis and FFT box + --------------------------------------------------------- + DONE(0.128295 SEC) : INIT PLANEWAVE + UNIFORM GRID DIM : 48 * 48 * 48 + UNIFORM GRID DIM(BIG): 48 * 48 * 48 + MEMORY FOR PSI (MB) : 0.552155 + DONE(0.142381 SEC) : LOCAL POTENTIAL + DONE(0.147029 SEC) : NON-LOCAL POTENTIAL + START POTENTIAL : atomic + DONE(0.220855 SEC) : INIT POTENTIAL + DONE(0.25472 SEC) : INIT BASIS + ------------------------------------------- + SELF-CONSISTENT : + ------------------------------------------- + ITER ETOT(eV) EDIFF(eV) SCF_THR CG_ITER TIME(S) + CG1 -2.835018e+01 0.000000e+00 5.192e+00 1.000e+01 3.332e-01 + CG2 -2.718276e+01 1.167415e+00 6.586e-01 3.000e+00 1.672e-01 + CG3 -2.922537e+01 -2.042603e+00 3.547e-02 2.667e+00 1.576e-01 + CG4 -2.927314e+01 -4.777474e-02 5.820e-02 4.000e+00 1.858e-01 + CG5 -2.937300e+01 -9.986165e-02 1.613e-03 2.667e+00 1.610e-01 + CG6 -2.937923e+01 -6.231003e-03 1.783e-05 5.500e+00 2.225e-01 + CG7 -2.937924e+01 -3.778364e-06 8.821e-06 5.000e+00 2.062e-01 + CG8 -2.937925e+01 -9.245653e-06 6.311e-07 2.667e+00 1.563e-01 + CG9 -2.937925e+01 -1.147022e-06 5.296e-08 4.667e+00 2.033e-01 + CG10 -2.937925e+01 -1.211570e-07 9.727e-09 5.167e+00 2.038e-01 + DONE(2.398e+00 SEC) : jlq3d_overlap + DONE(2.399e+00 SEC) : GENERATE DESCRIPTOR FOR DEEPKS + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + A DC_Driv solve_eachf 2.3 1 2.3 95 % + B Run_Frag frag_pw_line 2.3 1 2.3 95 % + X FFT FFT3D 1.2 879 0.0014 50 % + E potential v_of_rho 0.56 11 0.051 23 % + G Hamilt_PW cinitcgg 0.26 11 0.023 11 % + H Hamilt_PW h_psi 1.1 338 0.0034 47 % + C Ions opt_ions_pw 2 1 2 83 % + D electrons self_consistent 2 1 2 83 % + E electrons c_bands 1.2 10 0.12 51 % + F Hamilt diago 1.2 10 0.12 51 % + G Diago_CG diag 0.98 10 0.098 41 % + E Charge mix_rho 0.13 10 0.013 5.5 % + ---------------------------------------------------------------------------------------- + + START Time : Sat Jan 30 16:21:16 2021 + FINISH Time : Sat Jan 30 16:21:18 2021 + TOTAL Time : 2 + SEE INFORMATION IN : OUT.abacus/ diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md new file mode 100644 index 0000000000000000000000000000000000000000..2bf06ed5f8c8cc47a390dc6df177f780c3c0af7e --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md @@ -0,0 +1,105 @@ +# Example for water (LDA to PBE) : using ABACUS in scf iteration + +This is an example on how to use `deepks` library to train a **LDA-to-PBE** model for water molecules, with SCF calculation done by **[ABACUS](https://github.com/deepmodeling/abacus-develop)**. + +The sub-folders are grouped as following: + +- `systems` contains atom data with PBE energy and force. +- `iter` contains input files used to train a self consistent model iteratively (DeePKS). + +## Running this example locally + +To train a self-consistant model with ABACUS, you can `cd iter` and run: + +`python -u -m deepks iterate machines.yaml params.yaml systems.yaml scf_abacus.yaml >> log.iter 2> err.iter` + +or directly + +`cd iter && bash run.sh` + +## Running this example with DPDispatcher + +If you want the jobs submitted to supercomputer platforms by **[DPDispatcher](https://github.com/deepmodeling/dpdispatcher)** , you need to set `dispatcher` as `"dpdispatcher"`and set `dpdispatcher_machine` and `dpdispatcher_resources` according to [DPDispatcher docs](https://dpdispatcher.readthedocs.io/) (see `machines_bohrium.yaml`). Remember to set the remote `abacus_path` (see `scf_abacus_bohrium.yaml`). Taking **[Bohrium](https://bohrium.dp.tech/)** as an example, `cd iter` and run: + +`python -u -m deepks iterate machines_bohrium.yaml params.yaml systems.yaml scf_abacus_bohrium.yaml >> log.iter 2> err.iter` + +or directly + +`cd iter && bash run.sh` + +## Prameters for ABACUS +ABACUS parameters are specified in `scf_abacus.yaml`. These parameters can be divided into 3 categories: + +- Paras for running ABACUS: + - `abacus_path`: the path of ABACUS binary executable file (ABACUS) + - `run_cmd`: command to run ABACUS, usually `mpirun` + +- Paras for `INPUT` file: + - `ntype`: number of atom types + - `nbands`: total number of bands to calculate + - `ecutwfc`: energy cutoff for plane wave functions + - `scf_thr`: the charge density error threshold between two sequential density from electronic iterations to judge convergence + - `scf_nmax`: max scf steps + - `dft_functional`: Exchange-Correlation functional, which can be 'lda', 'gga', 'pbe', etc + - `gamma_only`: 1 for gamma-point, 0 for multi-kpoints + - `cal_force`: set 1 to calculate force, default 0 + - `cal_stress`: set 1 to calculate stress, default 0 + +- Paras for `STRU` file: + - `orb_files`: paths of atom orbitals, a list of str with the order same as the order of atom types in `atoms.npy` + - `pp_files`: paths of pseudo potential files, a list of str with the order same as the order of atom types in `atoms.npy` + - `proj_file`: path of orbital file for descripor basis + - `lattice_constant`: spacial period, in Bohr + - `lattice_vector`: spacial period of x,y and z, in Bohr +tips: you can set different STRU parasmeters for each data group, by adding a `stru_abacus.yaml`in systems/group.xx. + +There are some other important parameters for using ABACUS in `params.yaml ` and `machines.yaml`: +- `use_abacus`: set `true` to calculate SCF by ABACUS, `false` for using PySCF +- `cpus_per_task`: how many cpu cores are used for calculating each frame in using ABACUS +- `sub_size`: how many frames are calculated simultaneously + +**Caution**: The meanings of `cpus_per_task` and `sub_size` when using ABACUS are kind of different to using PySCF, because ABACUS supports parallel calculation in **each single frame (configuration)** while PySCF not. Each frame's calculation is an "ABACUS task" with a unique workdir. + + +## Data units +`deepks` accept `.npy` data in following units: +Property | Unit +--- | :---: +Length | Bohr (Å if from xyz) +Energy | $E_h$ (Hartree) +Force | $E_h$/Bohr ($E_h$/Å if from xyz) + +In this example, each grouped folder contain an `atom.npy` that has shape `n_frames x n_atoms x 4` and the four elements correspond to the nuclear charge of the atom and its three spacial coordinates. +Other properties can be provided as separate files like `energy.npy` and `force.npy`. + + +## Train a model: DeePHF or DeePKS + +Set `n_iter = 0` to train a perturbative energy model, which is a pure machine learning task. Please see [DeePHF paper](https://arxiv.org/pdf/2005.00169.pdf) for a detailed explanation of the construction of the descriptors. + +After SCF calculation, the following result files will be saved in `iter.init/00.scf/data_train(test)` prepared to training: + +- descriptor (`dm_eig`) +- energy labels (`l_e_delta`) +- force labels (`l_f_delta`) , only when `cal_force = 1 ` + +Set `n_iter` to a positive integer to train a self consistent model, following the iterative approach described in [DeePKS paper](https://arxiv.org/pdf/2008.00167.pdf). In scf calculation , a trained model file `model.pth` will be loaded into ABACUS. And beside above result files, a `grad_vx` file will appear in `iter.xx/00.scf/data_train(test)` when force label is used in training. + + +## Explaination for output files + +### RECORD file + +For each iteration, each sub-step would correspond to a row in `RECORD` file, used to indicate which steps have finished. It would have three numbers. The first one correspond to the iteration number. The second one correspond to the sub-folder in the iteration and the third correspond to step in that folder. + +- (`X 0 0`): pre process of SCF, generate ABACUS work direcotry and input files in each group of `systems` +- (`X 0 1`): run SCF calculation with given model by ABACUS +- (`X 0 2`): concatenate and check the SCF result and print convergence and accuracy +- (`X 1 0`): train a new model using the old one as starting point +- (`X 1 1`): test the model on all data to see the pure fitting error + +### log file + +One can check `iter.*/00.scf/log.data` for stats of SCF results, `iter*/01.train/log.train` for training curve and `iter*/01.train/log.test` for model prediction of $E_\delta$ (e_delta). + + \ No newline at end of file diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/H_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/H_ONCV_PBE-1.0.upf new file mode 100644 index 0000000000000000000000000000000000000000..f8b1ebb63c87d413e9291f7c0b9fd8707f9c8256 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/H_ONCV_PBE-1.0.upf @@ -0,0 +1,897 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-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 discription 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. + + + Copyright 2015 The Regents of the University of California + + 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. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 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 + 0 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 + + + + + + + + + 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 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0000000000000000000000000000000000000000..7e7db6d66f69ceb7e960ade73fd5d8885fb5ffb8 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/O_ONCV_PBE-1.0.upf @@ -0,0 +1,1224 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-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 discription 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. + + + Copyright 2015 The Regents of the University of California + + 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. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 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 + 0 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 + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 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-6.463966570746e-02 +-5.983213508908e-02 -5.496252350283e-02 -5.004030907345e-02 -4.507498543086e-02 +-4.007604502571e-02 -3.505296252697e-02 -3.001517833094e-02 -2.497208221092e-02 +-1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03 +4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02 +1.915100382853e-02 diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml new file mode 100644 index 0000000000000000000000000000000000000000..e415c3b70aec57ce522c4de607a71e8ab9c0555a --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml @@ -0,0 +1,25 @@ +# this is only part of input settings. +# should be used together with systems.yaml and params.yaml +scf_machine: + group_size: 125 + resources: + cpus_per_task: 1 + sub_size: 4 + dispatcher: + context: local + batch: shell # set to shell to run on local machine, you can also use `slurm` + +train_machine: + dispatcher: + context: local + batch: shell # same as above, use shell to run on local machine + remote_profile: null # use lazy local + python: "python" # use python in path + # resources are no longer needed, and the task will use gpu automatically if there is one + +# other settings (these are default, can be omitted) +cleanup: false # whether to delete slurm and err files +strict: true # do not allow undefined machine parameters + +#paras for abacus +use_abacus: true # use abacus in scf calculation \ No newline at end of file diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml new file mode 100644 index 0000000000000000000000000000000000000000..1be8f40ff272af1d0ee81b0b7de96271b14d5e4d --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml @@ -0,0 +1,66 @@ +# this is only part of input settings. +# should be used together with systems.yaml and params.yaml +scf_machine: + resources: + cpus_per_task: 4 + dispatcher: dpdispatcher + dpdispatcher_resources: + number_node: 1 + cpu_per_node: 8 + group_size: 100 + source_list: [/opt/intel/oneapi/setvars.sh] + sub_size: 1 + dpdispatcher_machine: + context_type: lebesguecontext + batch_type: lebesgue + local_root: ./ + remote_profile: + email: (your-account-email) + password: (your-passward) + program_id: (your-program-id) + input_data: + log_file: log.scf + err_file: err.scf + job_type: indicate + grouped: true + job_name: deepks-scf + disk_size: 100 + scass_type: c8_m8_cpu + platform: ali + image_name: abacus-workshop + on_demand: 0 +train_machine: + dispatcher: dpdispatcher + dpdispatcher_machine: + context_type: lebesguecontext + batch_type: lebesgue + local_root: ./ + remote_profile: + email: (your-account-email) + password: (your-passward) + program_id: (your-program-id) + input_data: + log_file: log.train + err_file: err.train + job_type: indicate + grouped: true + job_name: deepks-train + disk_size: 100 + scass_type: c16_m32_cpu + platform: ali + image_name: abacus-workshop + on_demand: 0 + dpdispatcher_resources: + number_node: 1 + cpu_per_node: 8 + group_size: 1 + source_list: [~/.bashrc] + python: "/usr/bin/python3" # use python in path + # resources are no longer needed, and the task will use gpu automatically if there is one + +# other settings (these are default, can be omitted) +cleanup: false # whether to delete slurm and err files +strict: true # do not allow undefined machine parameters + +#paras for abacus +use_abacus: true # use abacus in scf calculation diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/params.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/params.yaml new file mode 100644 index 0000000000000000000000000000000000000000..fdec6e98479671bc533c6103c3714451b3db8f3e --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/params.yaml @@ -0,0 +1,62 @@ +# this is only part of input settings. +# should be used together with systems.yaml and machines.yaml + +# number of iterations to do, can be set to zero for DeePHF training +n_iter: 1 + +# directory setting (these are default choices, can be omitted) +workdir: "." +share_folder: "share" # folder that stores all other settings + +# scf settings, set to false when n_iter = 0 to skip checking +scf_input: false + + +# train settings, set to false when n_iter = 0 to skip checking +train_input: + # model_args is ignored, since this is used as restart + data_args: + batch_size: 16 + group_batch: 1 + extra_label: true + conv_filter: true + conv_name: conv + preprocess_args: + preshift: false # restarting model already shifted. Will not recompute shift value + prescale: false # same as above + prefit_ridge: 1e1 + prefit_trainable: false + train_args: + decay_rate: 0.5 + decay_steps: 1000 + display_epoch: 100 + force_factor: 1 + n_epoch: 5000 + start_lr: 0.0001 + +# init settings, these are for DeePHF task +init_model: false # do not use existing model to restart from + +init_scf: True + +init_train: # parameters for nn training + model_args: + hidden_sizes: [100, 100, 100] # neurons in hidden layers + output_scale: 100 # the output will be divided by 100 before compare with label + use_resnet: true # skip connection + actv_fn: mygelu # same as gelu, support force calculation + data_args: + batch_size: 16 + group_batch: 1 # can collect multiple system in one batch + preprocess_args: + preshift: true # shift the descriptor by its mean + prescale: false # scale the descriptor by its variance (can cause convergence problem) + prefit_ridge: 1e1 # do a ridge regression as prefitting + prefit_trainable: false + train_args: + decay_rate: 0.96 # learning rate decay factor + decay_steps: 500 # decay the learning rate every this steps + display_epoch: 100 + n_epoch: 5000 + start_lr: 0.0003 + diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run.sh new file mode 100644 index 0000000000000000000000000000000000000000..96bcd43fedc7f25918517cd53af402fea13b07fe --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run.sh @@ -0,0 +1 @@ +nohup python -u -m deepks iterate machines.yaml params.yaml systems.yaml scf_abacus.yaml >> log.iter 2> err.iter & diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh new file mode 100755 index 0000000000000000000000000000000000000000..206dfcdf7f1dbcfe40a546edd82fef8b369dafb5 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh @@ -0,0 +1,2 @@ +nohup python -u -m deepks iterate machines_bohrium.yaml params.yaml systems.yaml scf_abacus_bohrium.yaml >> log.iter 2> err.iter & +echo $! > PID diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ad654e82f3e6fd059bce835c1a1ed4b60050b784 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml @@ -0,0 +1,38 @@ +scf_abacus: + #INPUT args + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 1 + #STRU args ( Here are default STRU args, you can set for each group in ../systems/group.xx/stru_abacus.yaml ) + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/usr/local/bin/abacus" +init_scf_abacus: + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 0 + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/usr/local/bin/abacus" \ No newline at end of file diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml new file mode 100644 index 0000000000000000000000000000000000000000..aa261193fa3337c791d1e984dce7bec08625b8ff --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml @@ -0,0 +1,38 @@ +scf_abacus: + #INPUT args + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 1 + #STRU args ( Here are default STRU args, you can set for each group in ../systems/group.xx/stru_abacus.yaml ) + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/root/abacus-develop/build/abacus" +init_scf_abacus: + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 0 + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/root/abacus-develop/build/abacus" diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/systems.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/systems.yaml new file mode 100644 index 0000000000000000000000000000000000000000..068710dc231bb801032353f77f4d3ab83db8c10e --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/systems.yaml @@ -0,0 +1,9 @@ +# this is only part of input settings. +# should be used together with params.yaml and machines.yaml + +# training and testing systems +systems_train: # can also be files that containing system paths + - ../systems/group.00 # support glob + +systems_test: # if empty, use the last system of training set + - ../systems/group.03 diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.00/atom.npy b/ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.00/atom.npy new file mode 100644 index 0000000000000000000000000000000000000000..6a230754a34b936523b3d5b9f232fa34d7fca78e Binary files /dev/null and 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100644 index 0000000000000000000000000000000000000000..5d6e764aad09f134ce52be39e593194ccca2568f Binary files /dev/null and b/ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.03/force.npy differ diff --git a/ABACUS/01a_Si_diamond_pw_scf/INPUT b/ABACUS/01a_Si_diamond_pw_scf/INPUT new file mode 100644 index 0000000000000000000000000000000000000000..19900a9266f7ffdd6d049769d86c9bee1680e788 --- /dev/null +++ b/ABACUS/01a_Si_diamond_pw_scf/INPUT @@ -0,0 +1,9 @@ +INPUT_PARAMETERS +#Parameters (General) +pseudo_dir ./ +ntype 1 +nbands 4 +#Parameters (Accuracy) +ecutwfc 50 +scf_nmax 20 +symmetry 1 diff --git a/ABACUS/01a_Si_diamond_pw_scf/KPT b/ABACUS/01a_Si_diamond_pw_scf/KPT new file mode 100644 index 0000000000000000000000000000000000000000..253d74de39ac843e7a9b187d2c31591555b804e6 --- /dev/null +++ b/ABACUS/01a_Si_diamond_pw_scf/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +4 4 4 0 0 0 diff --git a/ABACUS/01a_Si_diamond_pw_scf/README b/ABACUS/01a_Si_diamond_pw_scf/README new file mode 100644 index 0000000000000000000000000000000000000000..83ac2fbbf9f15a6bcf9f5b9acd7b891ee7acd1df --- /dev/null +++ b/ABACUS/01a_Si_diamond_pw_scf/README @@ -0,0 +1,24 @@ +/*******************************************************************************/ +/ +/ This is the examples of ABACUS program. +/ +/*******************************************************************************/ + +This is the simpleset example: Using plane wave basis to calculate the total +energy of Silicon(diamond). + +Note: +(1) Three input files are required in this calculation: +INPUT(control parameters) +STRU(structures) +KPT(k points, here we use 64 points with symmetry open) + +(2) This is a self-consistent calculations (default) with plane wave basis (default). +(3) The pseudopotential file is also needed, which appears in STRU file. + +Run the program(if permitted, otherwise please use a script to submit the job) +$ABACUS-path/ABACUS.fp_mpi-v1.0.1 + +Finish! Then you can see running_scf.log in OUT.ABACUS. +If you are not familiar with the parameters in INPUT, +please check in OUT.ABACUS/INPUT. diff --git a/ABACUS/01a_Si_diamond_pw_scf/STRU b/ABACUS/01a_Si_diamond_pw_scf/STRU new file mode 100644 index 0000000000000000000000000000000000000000..47b72d9674692dc943d1cefd8318f0aed235e423 --- /dev/null +++ b/ABACUS/01a_Si_diamond_pw_scf/STRU @@ -0,0 +1,21 @@ +#This is the atom file containing all the information +#about the lattice structure. + +ATOMIC_SPECIES +Si 1.000 Si.pz-vbc.UPF #Element, Mass, Pseudopotential + +LATTICE_CONSTANT +10.2 #Lattice constant + +LATTICE_VECTORS +0.5 0.5 0.0 #Lattice vector 1 +0.5 0.0 0.5 #Lattice vector 2 +0.0 0.5 0.5 #Lattice vector 3 + +ATOMIC_POSITIONS +Cartesian #Cartesian(Unit is LATTICE_CONSTANT) +Si #Name of element +0.0 #Magnetic for this element. +2 #Number of atoms +0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z +0.25 0.25 0.25 1 1 1 diff --git a/ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF b/ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF new file mode 100644 index 0000000000000000000000000000000000000000..1811474d33d9eadf997cd8dd27fa0a57c46057e5 --- /dev/null +++ b/ABACUS/01a_Si_diamond_pw_scf/Si.pz-vbc.UPF @@ -0,0 +1,895 @@ + +Generated using unknown code +Author: Von Barth-Car (<1984) +Info: automatically converted from PWSCF format + 0 The Pseudo was generated with a Non-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + Si Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 4.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 431 Number of points in mesh + 2 2 Number of Wavefunctions, Number of Projectors + 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8.26258107363E-25 1.90269739282E-25 4.21934575465E-26 + 9.00173688475E-27 1.84581078498E-27 3.63404947693E-28 + diff --git a/abacus-dpgen/README b/abacus-dpgen/README new file mode 100644 index 0000000000000000000000000000000000000000..17e2f9878109a46777a55faccc94d93e97cd0dd3 --- /dev/null +++ b/abacus-dpgen/README @@ -0,0 +1,7 @@ +Al example for the running of ABACUS+dpgen init_bulk/run/autotest +There are two folders 'train' (files for running init_bulk/run) and 'autotest' (files for running autotest) + +1. Prepare: `cd train`, and modify the value of "email", "password", and "program_id" in machine.json. There are 3 palces for each key that need to be modified +2-3. Init_bulk and run: `nohup bash run.sh &` +4. Autotest-abacus: `cd ../autotest/abacus`, and `nohup bash run.sh &` +5. Autotest-dp: `cd ../dp`, and `nohup bash run.sh &` diff --git a/abacus-dpgen/autotest/abacus/Al.PD04.PBE.UPF b/abacus-dpgen/autotest/abacus/Al.PD04.PBE.UPF new file mode 100644 index 0000000000000000000000000000000000000000..272c57d2740ba7fdf3d8d78ebcf2bd6037f78eaa --- /dev/null +++ b/abacus-dpgen/autotest/abacus/Al.PD04.PBE.UPF @@ -0,0 +1,5825 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription 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. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 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 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.75000 -0.28491 4 9 6.00000 + 1 1.75000 -0.09967 4 9 6.40000 + 2 1.70000 0.05000 4 9 6.50000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 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 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+scf_nmax 100 + +force_thr_ev 0.02 +stress_thr 0.5 +relax_nmax 100 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +cal_stress 1 + +kspacing 0.1 + diff --git a/abacus-dpgen/autotest/abacus/confs/STRU b/abacus-dpgen/autotest/abacus/confs/STRU new file mode 100644 index 0000000000000000000000000000000000000000..059a361d8e2e96c68bc5e261e0f486aa107b3d5c --- /dev/null +++ b/abacus-dpgen/autotest/abacus/confs/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Al 26.982 Al.PD04.PBE.UPF + +NUMERICAL_ORBITAL +Al_gga_10au_100Ry_3s3p2d.orb + +LATTICE_CONSTANT +1.88972612546 + +LATTICE_VECTORS +3.23148303625 -6.58014922114e-15 1.53786420614e-15 #latvec1 +-6.58014922114e-15 3.23148303625 2.28689910973e-15 #latvec2 +1.53766903999e-15 2.28700353468e-15 3.23148303625 #latvec3 + +ATOMIC_POSITIONS +Direct + +Al #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 +0.5 0.5 0.5 m 1 1 1 diff --git a/abacus-dpgen/autotest/abacus/property.json b/abacus-dpgen/autotest/abacus/property.json new file mode 100644 index 0000000000000000000000000000000000000000..c2ba40a9ec9a50965b3030f004abf1de7f691fc6 --- /dev/null +++ b/abacus-dpgen/autotest/abacus/property.json @@ -0,0 +1,39 @@ +{ + "structures": ["confs"], + "interaction": { + "type": "abacus", + "incar": "./INPUT.rlx", + "potcar_prefix":"./", + "potcars": {"Al": "Al.PD04.PBE.UPF"}, + "orb_files": {"Al":"Al_gga_10au_100Ry_3s3p2d.orb"} + }, + "properties": [ + { + "type": "eos", + "vol_start": 0.9, + "vol_end": 1.1, + "vol_step": 0.02 + }, + { + "type": "elastic", + "skip": true, + "norm_deform": 1e-2, + "shear_deform": 1e-2 + }, + { + "type": "vacancy", + "skip": true, + "supercell": [2, 2, 2] + }, + { + "type": "surface", + "skip": true, + "min_slab_size": 15, + "min_vacuum_size":11, + "pert_xz": 0.01, + "max_miller": 3, + "cal_type": "static" + } + ] +} + diff --git a/abacus-dpgen/autotest/abacus/relax.json b/abacus-dpgen/autotest/abacus/relax.json new file mode 100644 index 0000000000000000000000000000000000000000..51391ef696d5c2083d55288af92eb9662328719f --- /dev/null +++ b/abacus-dpgen/autotest/abacus/relax.json @@ -0,0 +1,17 @@ +{ + "structures": ["confs"], + "interaction": { + "type": "abacus", + "incar": "./INPUT.rlx", + "potcar_prefix":"./", + "potcars": {"Al": "Al.PD04.PBE.UPF"}, + "orb_files": {"Al":"Al_gga_10au_100Ry_3s3p2d.orb"} + }, + "relaxation": { + "cal_type": "relaxation", + "cal_setting":{ + "input_prop": "./INPUT.rlx" + } + } +} + diff --git a/abacus-dpgen/autotest/abacus/run.sh b/abacus-dpgen/autotest/abacus/run.sh new file mode 100644 index 0000000000000000000000000000000000000000..025389e7029cc57353ac9a76a8483cb8ae44ad4d --- /dev/null +++ b/abacus-dpgen/autotest/abacus/run.sh @@ -0,0 +1,7 @@ +cp ../../train/machine.json . +dpgen autotest make relax.json +dpgen autotest run relax.json machine.json +dpgen autotest post relax.json +dpgen autotest make property.json +dpgen autotest run property.json machine.json +dpgen autotest post property.json diff --git a/abacus-dpgen/autotest/dp/confs/POSCAR b/abacus-dpgen/autotest/dp/confs/POSCAR new file mode 100644 index 0000000000000000000000000000000000000000..91f4cce255fdb8d993e3cdc279f55daa867e7ebc --- /dev/null +++ b/abacus-dpgen/autotest/dp/confs/POSCAR @@ -0,0 +1,10 @@ +Al2 +1.0 +3.2314830376765555e+00 -6.5801492240448421e-15 1.5378642068188984e-15 +-6.5801492240448421e-15 3.2314830376765555e+00 2.2868991107395637e-15 +1.5376690406688122e-15 2.2870035356896100e-15 3.2314830376765555e+00 +Al +2 +Cartesian + 0.0000000000 0.0000000000 0.0000000000 + 1.6157415188 1.6157415188 1.6157415188 diff --git a/abacus-dpgen/autotest/dp/frozen_model.pb b/abacus-dpgen/autotest/dp/frozen_model.pb new file mode 100644 index 0000000000000000000000000000000000000000..3a1ba66334e9906928f4e03e1e584a0a401d6449 Binary files /dev/null and b/abacus-dpgen/autotest/dp/frozen_model.pb differ diff --git a/abacus-dpgen/autotest/dp/property.json b/abacus-dpgen/autotest/dp/property.json new file mode 100644 index 0000000000000000000000000000000000000000..7bc5b78941a3a071bbfa0e4410b05e7f9e53934e --- /dev/null +++ b/abacus-dpgen/autotest/dp/property.json @@ -0,0 +1,38 @@ +{ + "structures": ["confs"], + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0} + }, + "properties": [ + { + "type": "eos", + "skip": false, + "vol_start": 0.9, + "vol_end": 1.1, + "vol_step": 0.02 + }, + { + "type": "elastic", + "skip": true, + "norm_deform": 1e-2, + "shear_deform": 1e-2 + }, + { + "type": "vacancy", + "skip": true, + "supercell": [2, 2, 2] + }, + { + "type": "surface", + "skip": true, + "min_slab_size": 15, + "min_vacuum_size":11, + "pert_xz": 0.01, + "max_miller": 3, + "cal_type": "static" + } + ] +} + diff --git a/abacus-dpgen/autotest/dp/relax.json b/abacus-dpgen/autotest/dp/relax.json new file mode 100644 index 0000000000000000000000000000000000000000..abd7d18c187155007a251e4c15245c93e0555071 --- /dev/null +++ b/abacus-dpgen/autotest/dp/relax.json @@ -0,0 +1,19 @@ +{ + "structures": ["confs"], + "interaction": { + "type": "deepmd", + "model": "frozen_model.pb", + "type_map": {"Al": 0} + }, + "relaxation": { + "cal_type": "relaxation", + "cal_setting": {"relax_pos":true, + "relax_shape":true, + "relax_vol":true, + "etol": 1e-12, + "ftol": 1e-6, + "maxiter": 5000, + "maximal": 50000} + } +} + diff --git a/abacus-dpgen/autotest/dp/run.sh b/abacus-dpgen/autotest/dp/run.sh new file mode 100644 index 0000000000000000000000000000000000000000..025389e7029cc57353ac9a76a8483cb8ae44ad4d --- /dev/null +++ b/abacus-dpgen/autotest/dp/run.sh @@ -0,0 +1,7 @@ +cp ../../train/machine.json . +dpgen autotest make relax.json +dpgen autotest run relax.json machine.json +dpgen autotest post relax.json +dpgen autotest make property.json +dpgen autotest run property.json machine.json +dpgen autotest post property.json diff --git a/abacus-dpgen/autotest/dp/stru2poscar.py b/abacus-dpgen/autotest/dp/stru2poscar.py new file mode 100644 index 0000000000000000000000000000000000000000..1b02604b378a2fd9ff20738093e592fa6efe53a6 --- /dev/null +++ b/abacus-dpgen/autotest/dp/stru2poscar.py @@ -0,0 +1,5 @@ +import dpdata + +stru = dpdata.System("../abacus/confs/STRU", fmt = 'stru') +stru.to("poscar","confs/POSCAR") + diff --git a/abacus-dpgen/train/Al.PD04.PBE.UPF b/abacus-dpgen/train/Al.PD04.PBE.UPF new file mode 100644 index 0000000000000000000000000000000000000000..272c57d2740ba7fdf3d8d78ebcf2bd6037f78eaa --- /dev/null +++ b/abacus-dpgen/train/Al.PD04.PBE.UPF @@ -0,0 +1,5825 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 3.3.1 12/12/2017 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription 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. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Al 13.00 3 2 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 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.75000 -0.28491 4 9 6.00000 + 1 1.75000 -0.09967 4 9 6.40000 + 2 1.70000 0.05000 4 9 6.50000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.40000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 2.80000 + 1 2 2.80000 + 2 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 3 5.00000 1.30000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -12.00 12.00 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 + 1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 + 1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 + 1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 + 1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 + 1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 + 1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 + 2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 + 2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 + 2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 + 2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 + 2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 + 2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 + 2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 + 2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 + 2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 + 2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 + 2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 + 2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 + 2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 + 3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100 + 3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900 + 3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700 + 3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500 + 3.3600 3.3700 3.3800 3.3900 3.4000 3.4100 3.4200 3.4300 + 3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100 + 3.5200 3.5300 3.5400 3.5500 3.5600 3.5700 3.5800 3.5900 + 3.6000 3.6100 3.6200 3.6300 3.6400 3.6500 3.6600 3.6700 + 3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500 + 3.7600 3.7700 3.7800 3.7900 3.8000 3.8100 3.8200 3.8300 + 3.8400 3.8500 3.8600 3.8700 3.8800 3.8900 3.9000 3.9100 + 3.9200 3.9300 3.9400 3.9500 3.9600 3.9700 3.9800 3.9900 + 4.0000 4.0100 4.0200 4.0300 4.0400 4.0500 4.0600 4.0700 + 4.0800 4.0900 4.1000 4.1100 4.1200 4.1300 4.1400 4.1500 + 4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300 + 4.2400 4.2500 4.2600 4.2700 4.2800 4.2900 4.3000 4.3100 + 4.3200 4.3300 4.3400 4.3500 4.3600 4.3700 4.3800 4.3900 + 4.4000 4.4100 4.4200 4.4300 4.4400 4.4500 4.4600 4.4700 + 4.4800 4.4900 4.5000 4.5100 4.5200 4.5300 4.5400 4.5500 + 4.5600 4.5700 4.5800 4.5900 4.6000 4.6100 4.6200 4.6300 + 4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100 + 4.7200 4.7300 4.7400 4.7500 4.7600 4.7700 4.7800 4.7900 + 4.8000 4.8100 4.8200 4.8300 4.8400 4.8500 4.8600 4.8700 + 4.8800 4.8900 4.9000 4.9100 4.9200 4.9300 4.9400 4.9500 + 4.9600 4.9700 4.9800 4.9900 5.0000 5.0100 5.0200 5.0300 + 5.0400 5.0500 5.0600 5.0700 5.0800 5.0900 5.1000 5.1100 + 5.1200 5.1300 5.1400 5.1500 5.1600 5.1700 5.1800 5.1900 + 5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700 + 5.2800 5.2900 5.3000 5.3100 5.3200 5.3300 5.3400 5.3500 + 5.3600 5.3700 5.3800 5.3900 5.4000 5.4100 5.4200 5.4300 + 5.4400 5.4500 5.4600 5.4700 5.4800 5.4900 5.5000 5.5100 + 5.5200 5.5300 5.5400 5.5500 5.5600 5.5700 5.5800 5.5900 + 5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700 + 5.6800 5.6900 5.7000 5.7100 5.7200 5.7300 5.7400 5.7500 + 5.7600 5.7700 5.7800 5.7900 5.8000 5.8100 5.8200 5.8300 + 5.8400 5.8500 5.8600 5.8700 5.8800 5.8900 5.9000 5.9100 + 5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900 + 6.0000 6.0100 6.0200 6.0300 6.0400 6.0500 6.0600 6.0700 + 6.0800 6.0900 6.1000 6.1100 6.1200 6.1300 6.1400 6.1500 + 6.1600 6.1700 6.1800 6.1900 6.2000 6.2100 6.2200 6.2300 + 6.2400 6.2500 6.2600 6.2700 6.2800 6.2900 6.3000 6.3100 + 6.3200 6.3300 6.3400 6.3500 6.3600 6.3700 6.3800 6.3900 + 6.4000 6.4100 6.4200 6.4300 6.4400 6.4500 6.4600 6.4700 + 6.4800 6.4900 6.5000 6.5100 6.5200 6.5300 6.5400 6.5500 + 6.5600 6.5700 6.5800 6.5900 6.6000 6.6100 6.6200 6.6300 + 6.6400 6.6500 6.6600 6.6700 6.6800 6.6900 6.7000 6.7100 + 6.7200 6.7300 6.7400 6.7500 6.7600 6.7700 6.7800 6.7900 + 6.8000 6.8100 6.8200 6.8300 6.8400 6.8500 6.8600 6.8700 + 6.8800 6.8900 6.9000 6.9100 6.9200 6.9300 6.9400 6.9500 + 6.9600 6.9700 6.9800 6.9900 7.0000 7.0100 7.0200 7.0300 + 7.0400 7.0500 7.0600 7.0700 7.0800 7.0900 7.1000 7.1100 + 7.1200 7.1300 7.1400 7.1500 7.1600 7.1700 7.1800 7.1900 + 7.2000 7.2100 7.2200 7.2300 7.2400 7.2500 7.2600 7.2700 + 7.2800 7.2900 7.3000 7.3100 7.3200 7.3300 7.3400 7.3500 + 7.3600 7.3700 7.3800 7.3900 7.4000 7.4100 7.4200 7.4300 + 7.4400 7.4500 7.4600 7.4700 7.4800 7.4900 7.5000 7.5100 + 7.5200 7.5300 7.5400 7.5500 7.5600 7.5700 7.5800 7.5900 + 7.6000 7.6100 7.6200 7.6300 7.6400 7.6500 7.6600 7.6700 + 7.6800 7.6900 7.7000 7.7100 7.7200 7.7300 7.7400 7.7500 + 7.7600 7.7700 7.7800 7.7900 7.8000 7.8100 7.8200 7.8300 + 7.8400 7.8500 7.8600 7.8700 7.8800 7.8900 7.9000 7.9100 + 7.9200 7.9300 7.9400 7.9500 7.9600 7.9700 7.9800 7.9900 + 8.0000 8.0100 8.0200 8.0300 8.0400 8.0500 8.0600 8.0700 + 8.0800 8.0900 8.1000 8.1100 8.1200 8.1300 8.1400 8.1500 + 8.1600 8.1700 8.1800 8.1900 8.2000 8.2100 8.2200 8.2300 + 8.2400 8.2500 8.2600 8.2700 8.2800 8.2900 8.3000 8.3100 + 8.3200 8.3300 8.3400 8.3500 8.3600 8.3700 8.3800 8.3900 + 8.4000 8.4100 8.4200 8.4300 8.4400 8.4500 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+#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +cal_stress 1 + +md_type 0 +md_nstep 5 +md_tfirst 10 +md_dt 1 + +kspacing 0.1 + diff --git a/abacus-dpgen/train/INPUT.rlx b/abacus-dpgen/train/INPUT.rlx new file mode 100644 index 0000000000000000000000000000000000000000..4b8635095eaeae5e1f15ceddaeec336f511c2f62 --- /dev/null +++ b/abacus-dpgen/train/INPUT.rlx @@ -0,0 +1,30 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS +calculation cell-relax +ntype 1 +symmetry 0 + +#Parameters (2.Iteration) +ecutwfc 50 +scf_thr 1e-6 +scf_nmax 100 + +force_thr_ev 0.02 +stress_thr 0.5 +relax_nmax 100 +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gauss +smearing_sigma 0.02 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +cal_stress 1 + +kspacing 0.1 + diff --git a/abacus-dpgen/train/STRU b/abacus-dpgen/train/STRU new file mode 100644 index 0000000000000000000000000000000000000000..059a361d8e2e96c68bc5e261e0f486aa107b3d5c --- /dev/null +++ b/abacus-dpgen/train/STRU @@ -0,0 +1,22 @@ +ATOMIC_SPECIES +Al 26.982 Al.PD04.PBE.UPF + +NUMERICAL_ORBITAL +Al_gga_10au_100Ry_3s3p2d.orb + +LATTICE_CONSTANT +1.88972612546 + +LATTICE_VECTORS +3.23148303625 -6.58014922114e-15 1.53786420614e-15 #latvec1 +-6.58014922114e-15 3.23148303625 2.28689910973e-15 #latvec2 +1.53766903999e-15 2.28700353468e-15 3.23148303625 #latvec3 + +ATOMIC_POSITIONS +Direct + +Al #label +0 #magnetism +2 #number of atoms +0 0 0 m 1 1 1 +0.5 0.5 0.5 m 1 1 1 diff --git a/abacus-dpgen/train/init.json b/abacus-dpgen/train/init.json new file mode 100644 index 0000000000000000000000000000000000000000..0c990c1445efda670c5903625326bd43e66ba63e --- /dev/null +++ b/abacus-dpgen/train/init.json @@ -0,0 +1,23 @@ +{ + "init_fp_style": "ABACUS", + "stages": [1,2,3,4], + "cell_type": "bcc", + "super_cell": [1, 1, 1], + "elements": ["Al"], + "from_poscar": true, + "from_poscar_path": "STRU", + "potcars": ["Al.PD04.PBE.UPF"], + "orb_files": ["Al_gga_10au_100Ry_3s3p2d.orb"], + "relax_incar": "./INPUT.rlx", + "md_incar" : "./INPUT.md", + "_relax_kpt": "./KPT.rlx", + "_md_kpt": "./KPT.md", + "md_nstep" : 5, + "scale": [0.98,1.0], + "skip_relax": false, + "pert_numb": 2, + "pert_box": 0.03, + "pert_atom": 0.01, + "coll_ndata": 20, + "_comment": "that's all" +} diff --git a/abacus-dpgen/train/machine.json b/abacus-dpgen/train/machine.json new file mode 100644 index 0000000000000000000000000000000000000000..ffb66bf9425f9c5c699e516bd928e1fcc51d440e --- /dev/null +++ b/abacus-dpgen/train/machine.json @@ -0,0 +1,106 @@ +{ + "api_version": "1.0", + "deepmd_version": "2.1.0", + "train" :[ + { + "command": "dp", + "machine": { + "batch_type": "DpCloudServer", + "context_type": "DpCloudServerContext", + "local_root" : "./", + "remote_profile":{ + "email": "Your Email to sign in Bohrium", + "password": "The password to sign in Bohrium", + "program_id": program_id, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "train", + "disk_size": 100, + "scass_type":"c8_m32_1 * NVIDIA V100", + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "number_node":1, + "local_root":"./", + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "GPU", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "DpCloudServer", + "context_type": "DpCloudServerContext", + "local_root" : "./", + "remote_profile":{ + "email": "Your Email to sign in Bohrium", + "password": "The password to sign in Bohrium", + "program_id": program_id, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "model_devi", + "disk_size": 200, + "scass_type":"c8_m32_1 * NVIDIA V100", + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "number_node": 1, + "local_root":"./", + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "GPU", + "group_size": 100 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "Your Email to sign in Bohrium", + "password": "The password to sign in Bohrium", + "program_id": program_id, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "abacus", + "disk_size": 200, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"c16_m32_cpu", + "platform": "ali", + "image_name":"abacus-workshop", + "on_demand":0} + } + }, + "resources": { + "group_size": 1, + "local_root":"./", + "source_list": ["/opt/intel/oneapi/setvars.sh"] + } + } + ] +} + diff --git a/abacus-dpgen/train/run.sh b/abacus-dpgen/train/run.sh new file mode 100644 index 0000000000000000000000000000000000000000..837de190fb9e83581464d6cb7f768240d49a74be --- /dev/null +++ b/abacus-dpgen/train/run.sh @@ -0,0 +1,2 @@ +dpgen init_bulk init.json machine.json +dpgen run run_param.json machine.json diff --git a/abacus-dpgen/train/run_param.json b/abacus-dpgen/train/run_param.json new file mode 100644 index 0000000000000000000000000000000000000000..4c7b7e69e20eb49da823f66acf4f11aa69d0434e --- /dev/null +++ b/abacus-dpgen/train/run_param.json @@ -0,0 +1,100 @@ +{ + "type_map": ["Al"], + "mass_map": [26.982], + "init_data_prefix": "./", + "init_data_sys": ["STRU.01x01x01/02.md/sys-0002/deepmd"], + "sys_format":"abacus/stru", + "sys_configs_prefix": "STRU.01x01x01/02.md/sys-0002", + "sys_configs": [ + ["scale-0.980/00000[0-2]/STRU"], + ["scale-1.000/00000[0-2]/STRU"] + ], + + "_comment": "00.train ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": ["Al"], + "descriptor": { + "type": "se_a", + "sel": [50], + "rcut_smth": 2.0, + "rcut": 6.0, + "neuron": [25,50,100], + "resnet_dt": false, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [120,120,120], + "resnet_dt": true, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "stop_lr": 3.51e-8, + "decay_steps": 40000 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "stop_batch": 20000, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + + "_comment": " 01.model_devi ", + "_comment": "model_devi_skip: the first x of the recorded frames", + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.20, + "model_devi_e_trust_lo": 1e10, + "model_devi_e_trust_hi": 1e10, + "model_devi_clean_traj": false, + "model_devi_jobs": [ + { "sys_idx": [0], "temps": [300, 500], "press": [1.0, 100.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "00"}, + { "sys_idx": [1], "temps": [300, 500], "press": [1.0, 100.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "01"} + ], + + "fp_style": "abacus", + "shuffle_poscar": false, + "fp_task_max": 5, + "fp_task_min": 0, + "fp_pp_path": "./", + "fp_pp_files": ["Al.PD04.PBE.UPF"], + "fp_orb_files": ["Al_gga_10au_100Ry_3s3p2d.orb"], + "user_fp_params":{ + "ntype": 1, + "symmetry": 1, + "basis_type": "lcao", + "ecutwfc": 50, + "scf_thr": 1e-6, + "scf_nmax": 100, + "smearing_method": "gauss", + "smearing_sigma": 0.002, + "mixing_type": "pulay", + "mixing_beta": 0.4, + "cal_force": 1, + "cal_stress": 1, + "kspacing": 0.1 + } +} +