diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..0c84bb9eabb37fb679fe21cd2e2eb6bb46ad39a3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 61, + "local_idx": 1, + "prefix": "diamond-zg-A1-061", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c4e3c57ec4c31dde292e9df0fa04e88d1459a97c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-061", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-061" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..88b90999fe8409132d4bc8d42e311bd96af546cd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-061' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.994704354783 0.003316728185 0.000415041059 + C 0.082433571761 0.085878573151 0.083049566837 + C 0.000224183948 0.999927692893 0.334899337627 + C 0.086008845414 0.080294500659 0.419315481873 + C 0.999524180605 0.001248326482 0.664608086747 + C 0.081490507517 0.084658982358 0.750388511117 + C 0.001029536720 0.334533665647 0.996506866952 + C 0.084764248275 0.415430046961 0.083158495454 + C 0.999502275137 0.335591502400 0.332653173754 + C 0.081601204279 0.416477115580 0.419039873009 + C 0.999299224068 0.332276636742 0.667440817076 + C 0.082270797546 0.414634953083 0.753753923338 + C 0.001016214470 0.667758696629 0.998389283765 + C 0.084928385689 0.747500747299 0.083583097791 + C 0.000216903416 0.667883254158 0.330094114190 + C 0.084733573854 0.746426054424 0.416749361203 + C 0.999244703780 0.669966775654 0.664458495355 + C 0.084184759908 0.748964181441 0.750190289377 + C 0.335208535201 0.000468130303 0.998519095938 + C 0.414074969106 0.083845815867 0.084392072017 + C 0.333176772927 0.000487962767 0.334215913219 + C 0.414924845289 0.084191598435 0.415724969884 + C 0.331338510863 0.999134855902 0.666989232590 + C 0.416993651741 0.082384389933 0.748764242109 + C 0.332444121564 0.334630980031 0.998625270612 + C 0.414046006845 0.416848491676 0.084249592118 + C 0.334561989716 0.334088818473 0.329690058657 + C 0.415761243030 0.417387067544 0.418006561282 + C 0.333101275490 0.330896386268 0.667656151058 + C 0.415851063501 0.415729297900 0.750856998560 + C 0.333841396557 0.666220118678 0.999452808576 + C 0.415097970591 0.751112836137 0.084732281797 + C 0.333078579241 0.666468239770 0.332637602371 + C 0.417689537631 0.749205993326 0.417114430241 + C 0.333991833871 0.667159459851 0.664908694592 + C 0.413902488628 0.750071677423 0.752754475243 + C 0.667247888745 0.998546696389 0.000335683392 + C 0.751306662583 0.081889832573 0.083619775771 + C 0.664628591375 0.000230111277 0.334238810956 + C 0.748528113993 0.083026832620 0.414757853408 + C 0.665655045827 0.999414110633 0.668255434921 + C 0.748371847357 0.083085213635 0.751123260417 + C 0.667090052719 0.335575376961 0.998272841721 + C 0.748509115938 0.419203983471 0.082818102317 + C 0.665927188919 0.334644178378 0.334092600495 + C 0.749892902519 0.417260009199 0.417378573158 + C 0.665560079045 0.334235353509 0.666664187779 + C 0.751496520859 0.417346784483 0.749239545357 + C 0.666267606091 0.669332167357 0.998445790757 + C 0.748540516891 0.750567748841 0.082694352692 + C 0.663213726927 0.665722147764 0.335252423749 + C 0.748206502014 0.750292326900 0.416065883546 + C 0.667264616679 0.664763545652 0.666770179587 + C 0.748544424486 0.748770915509 0.751461611825 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..47a6cd23a6f6baa2f709c3639da21c706c7ddc70 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-061' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..cca97444ea81a8091e4678e0eeafec24ac0584b0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-061/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-061' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.994704354783 0.003316728185 0.000415041059 + C 0.082433571761 0.085878573151 0.083049566837 + C 0.000224183948 0.999927692893 0.334899337627 + C 0.086008845414 0.080294500659 0.419315481873 + C 0.999524180605 0.001248326482 0.664608086747 + C 0.081490507517 0.084658982358 0.750388511117 + C 0.001029536720 0.334533665647 0.996506866952 + C 0.084764248275 0.415430046961 0.083158495454 + C 0.999502275137 0.335591502400 0.332653173754 + C 0.081601204279 0.416477115580 0.419039873009 + C 0.999299224068 0.332276636742 0.667440817076 + C 0.082270797546 0.414634953083 0.753753923338 + C 0.001016214470 0.667758696629 0.998389283765 + C 0.084928385689 0.747500747299 0.083583097791 + C 0.000216903416 0.667883254158 0.330094114190 + C 0.084733573854 0.746426054424 0.416749361203 + C 0.999244703780 0.669966775654 0.664458495355 + C 0.084184759908 0.748964181441 0.750190289377 + C 0.335208535201 0.000468130303 0.998519095938 + C 0.414074969106 0.083845815867 0.084392072017 + C 0.333176772927 0.000487962767 0.334215913219 + C 0.414924845289 0.084191598435 0.415724969884 + C 0.331338510863 0.999134855902 0.666989232590 + C 0.416993651741 0.082384389933 0.748764242109 + C 0.332444121564 0.334630980031 0.998625270612 + C 0.414046006845 0.416848491676 0.084249592118 + C 0.334561989716 0.334088818473 0.329690058657 + C 0.415761243030 0.417387067544 0.418006561282 + C 0.333101275490 0.330896386268 0.667656151058 + C 0.415851063501 0.415729297900 0.750856998560 + C 0.333841396557 0.666220118678 0.999452808576 + C 0.415097970591 0.751112836137 0.084732281797 + C 0.333078579241 0.666468239770 0.332637602371 + C 0.417689537631 0.749205993326 0.417114430241 + C 0.333991833871 0.667159459851 0.664908694592 + C 0.413902488628 0.750071677423 0.752754475243 + C 0.667247888745 0.998546696389 0.000335683392 + C 0.751306662583 0.081889832573 0.083619775771 + C 0.664628591375 0.000230111277 0.334238810956 + C 0.748528113993 0.083026832620 0.414757853408 + C 0.665655045827 0.999414110633 0.668255434921 + C 0.748371847357 0.083085213635 0.751123260417 + C 0.667090052719 0.335575376961 0.998272841721 + C 0.748509115938 0.419203983471 0.082818102317 + C 0.665927188919 0.334644178378 0.334092600495 + C 0.749892902519 0.417260009199 0.417378573158 + C 0.665560079045 0.334235353509 0.666664187779 + C 0.751496520859 0.417346784483 0.749239545357 + C 0.666267606091 0.669332167357 0.998445790757 + C 0.748540516891 0.750567748841 0.082694352692 + C 0.663213726927 0.665722147764 0.335252423749 + C 0.748206502014 0.750292326900 0.416065883546 + C 0.667264616679 0.664763545652 0.666770179587 + C 0.748544424486 0.748770915509 0.751461611825 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..872e28cbd1afc2f4cefb7ae7f4d54828405ad55e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 62, + "local_idx": 2, + "prefix": "diamond-zg-A1-062", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fa640cb16f7c408d38fb35b14719fcddae119a71 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-062", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-062" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..06aaa4191d3e1cc1527f6223b40d5e972fe1cce1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-062' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000257951605 0.999248818480 0.998727931362 + C 0.083914758814 0.083527087348 0.084275586291 + C 0.998249284931 0.999542427848 0.334157111454 + C 0.083271279026 0.081530602135 0.416394057894 + C 0.000067612010 0.001301662302 0.668332495649 + C 0.083077627932 0.082968612688 0.751133128861 + C 0.000855963962 0.332089154702 0.003264160412 + C 0.079437184603 0.417798169715 0.084172184164 + C 0.998723157645 0.332117543043 0.333360272029 + C 0.084918572056 0.417865943280 0.417979466419 + C 0.999443235448 0.329953860885 0.670511251913 + C 0.084301246571 0.417276395566 0.748592355835 + C 0.000379461444 0.666774171521 0.000451588048 + C 0.085259656560 0.748443722797 0.083614108849 + C 0.998476407462 0.665951503016 0.335654950956 + C 0.084770512702 0.748219760785 0.416648628031 + C 0.002163043898 0.665836408006 0.665635401299 + C 0.083195258125 0.748770565322 0.750828301644 + C 0.333738882413 0.999695508169 0.001346241412 + C 0.420845729403 0.083398384978 0.080922222570 + C 0.333646092124 0.999533849537 0.331907973499 + C 0.414874476777 0.084888558559 0.416297966592 + C 0.333879257270 0.999106127807 0.667907544791 + C 0.417836534305 0.085013728012 0.746890023495 + C 0.333894542557 0.330436933698 0.000386187231 + C 0.419127033050 0.417786414055 0.082343234827 + C 0.336329257453 0.332086196195 0.330875783669 + C 0.418418597899 0.415160549275 0.417632644881 + C 0.330677037540 0.331771257523 0.669581205905 + C 0.416757978368 0.412890885633 0.753636303566 + C 0.331751426654 0.667716563599 0.001484558812 + C 0.415397751950 0.752396403834 0.080300215139 + C 0.332389453134 0.667118610944 0.334050587811 + C 0.417178442582 0.747422233279 0.419127412512 + C 0.334483599383 0.665180447565 0.667504008079 + C 0.415298717561 0.751752261917 0.751130402851 + C 0.665578695926 0.003167806109 0.000502668513 + C 0.748759078741 0.083565264021 0.086620986589 + C 0.667426043646 0.001118405662 0.334251914095 + C 0.749906738700 0.082796000914 0.416542895358 + C 0.666279636267 0.000462322683 0.665603847588 + C 0.749677180765 0.082847549955 0.753328960712 + C 0.665349243279 0.336865647294 0.998918300399 + C 0.750553947512 0.416135395028 0.084319259600 + C 0.667658948820 0.332155626651 0.333722946827 + C 0.748811724242 0.416284193007 0.416718605605 + C 0.667004606944 0.333314660523 0.666279031510 + C 0.750265511846 0.417696279560 0.749051969438 + C 0.664350179732 0.665592768234 0.002092910221 + C 0.752368303740 0.749611582143 0.081357331303 + C 0.666173746592 0.665649293708 0.331813021405 + C 0.750510426496 0.749776991015 0.417238283992 + C 0.667912298158 0.666177440037 0.664486952403 + C 0.751939947569 0.751439181045 0.749217700452 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..00bd403e872fdf72ba3aed09b9814cfb66421aab --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-062' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2ff75dd1233445b287f961c859281d5447ec0085 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-062/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-062' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000257951605 0.999248818480 0.998727931362 + C 0.083914758814 0.083527087348 0.084275586291 + C 0.998249284931 0.999542427848 0.334157111454 + C 0.083271279026 0.081530602135 0.416394057894 + C 0.000067612010 0.001301662302 0.668332495649 + C 0.083077627932 0.082968612688 0.751133128861 + C 0.000855963962 0.332089154702 0.003264160412 + C 0.079437184603 0.417798169715 0.084172184164 + C 0.998723157645 0.332117543043 0.333360272029 + C 0.084918572056 0.417865943280 0.417979466419 + C 0.999443235448 0.329953860885 0.670511251913 + C 0.084301246571 0.417276395566 0.748592355835 + C 0.000379461444 0.666774171521 0.000451588048 + C 0.085259656560 0.748443722797 0.083614108849 + C 0.998476407462 0.665951503016 0.335654950956 + C 0.084770512702 0.748219760785 0.416648628031 + C 0.002163043898 0.665836408006 0.665635401299 + C 0.083195258125 0.748770565322 0.750828301644 + C 0.333738882413 0.999695508169 0.001346241412 + C 0.420845729403 0.083398384978 0.080922222570 + C 0.333646092124 0.999533849537 0.331907973499 + C 0.414874476777 0.084888558559 0.416297966592 + C 0.333879257270 0.999106127807 0.667907544791 + C 0.417836534305 0.085013728012 0.746890023495 + C 0.333894542557 0.330436933698 0.000386187231 + C 0.419127033050 0.417786414055 0.082343234827 + C 0.336329257453 0.332086196195 0.330875783669 + C 0.418418597899 0.415160549275 0.417632644881 + C 0.330677037540 0.331771257523 0.669581205905 + C 0.416757978368 0.412890885633 0.753636303566 + C 0.331751426654 0.667716563599 0.001484558812 + C 0.415397751950 0.752396403834 0.080300215139 + C 0.332389453134 0.667118610944 0.334050587811 + C 0.417178442582 0.747422233279 0.419127412512 + C 0.334483599383 0.665180447565 0.667504008079 + C 0.415298717561 0.751752261917 0.751130402851 + C 0.665578695926 0.003167806109 0.000502668513 + C 0.748759078741 0.083565264021 0.086620986589 + C 0.667426043646 0.001118405662 0.334251914095 + C 0.749906738700 0.082796000914 0.416542895358 + C 0.666279636267 0.000462322683 0.665603847588 + C 0.749677180765 0.082847549955 0.753328960712 + C 0.665349243279 0.336865647294 0.998918300399 + C 0.750553947512 0.416135395028 0.084319259600 + C 0.667658948820 0.332155626651 0.333722946827 + C 0.748811724242 0.416284193007 0.416718605605 + C 0.667004606944 0.333314660523 0.666279031510 + C 0.750265511846 0.417696279560 0.749051969438 + C 0.664350179732 0.665592768234 0.002092910221 + C 0.752368303740 0.749611582143 0.081357331303 + C 0.666173746592 0.665649293708 0.331813021405 + C 0.750510426496 0.749776991015 0.417238283992 + C 0.667912298158 0.666177440037 0.664486952403 + C 0.751939947569 0.751439181045 0.749217700452 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..882d6dac16f7906d34663a555baf4f4550bc7ea0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 65, + "local_idx": 5, + "prefix": "diamond-zg-A1-065", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cd680a4b40d0f74c17446dfeb1a24de65e7f5488 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-065", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-065" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..51c51e803d58deecb5fd5267667662540d327e22 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-065' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999107592786 0.003307103996 0.997049375244 + C 0.085141941272 0.082957885632 0.085279869082 + C 0.000257884814 0.999499663508 0.333613543907 + C 0.085201591639 0.083502040176 0.415207877954 + C 0.999640699693 0.999326633582 0.664127199110 + C 0.081095945525 0.081974755432 0.752985148159 + C 0.999771646290 0.335125960572 0.996806580698 + C 0.080488286026 0.416292498456 0.081940846237 + C 0.999928539786 0.334307678304 0.333326091274 + C 0.082114631768 0.419716091271 0.414621880561 + C 0.000977011829 0.333651335211 0.666981393684 + C 0.082966328850 0.418463601332 0.749261526281 + C 0.001088504902 0.665745658534 0.999576078742 + C 0.085445262562 0.750256052348 0.082473661286 + C 0.999265231968 0.666098925161 0.337202168177 + C 0.082486644315 0.749790797082 0.416334666853 + C 0.999592055836 0.664743291183 0.666485669902 + C 0.083582069669 0.750389856846 0.749752605663 + C 0.333046837576 0.000637801419 0.001437887172 + C 0.418232365941 0.083438523529 0.081403101645 + C 0.331370141185 0.004300228070 0.331636720450 + C 0.417029746128 0.085294929604 0.416193524045 + C 0.335959084503 0.999706176521 0.664015946466 + C 0.418141847158 0.082541114247 0.749093556790 + C 0.331568446826 0.333870255069 0.001868906644 + C 0.416385135876 0.414368793294 0.082490852750 + C 0.331891196845 0.333606472596 0.335497645026 + C 0.415482027880 0.416851655093 0.416890505124 + C 0.331712631805 0.333590914842 0.667360947468 + C 0.416789315082 0.415463450772 0.748159108432 + C 0.334589862982 0.667096794694 0.998776143857 + C 0.415803247893 0.751882389549 0.083009692000 + C 0.334332415299 0.667817733013 0.333035687969 + C 0.415631403519 0.751906538959 0.416982248195 + C 0.333923232111 0.664696975811 0.667581352789 + C 0.414207567491 0.752027537350 0.748331712464 + C 0.663839378976 0.003403095642 0.003563027597 + C 0.751005822005 0.081437206370 0.084414311219 + C 0.666162899151 0.001722788234 0.333946639155 + C 0.748193434470 0.082326877754 0.417839715015 + C 0.667598791597 0.998894126833 0.665287268559 + C 0.748676164869 0.082836208009 0.750157073624 + C 0.664509589370 0.332905027746 0.999896410213 + C 0.748776435028 0.417771668127 0.082861334287 + C 0.667094324569 0.333554754794 0.333296879081 + C 0.753691463674 0.412231752910 0.418845619891 + C 0.667996669069 0.335420613885 0.663240189593 + C 0.748519855019 0.419701535206 0.751914761282 + C 0.666408579141 0.668541917412 0.999326941283 + C 0.749682891848 0.746047944423 0.086478980951 + C 0.668812999421 0.666549306982 0.331499589260 + C 0.749612978607 0.751621696538 0.414208452243 + C 0.668630332245 0.667393452396 0.664124726843 + C 0.747703690596 0.747248060012 0.753186921950 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..78f7e1974d6338486cf65ecbe2d5f76d726713cd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-065' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..326f512b98c7d1e367bcd8b477ca9d6a78935360 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-065/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-065' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999107592786 0.003307103996 0.997049375244 + C 0.085141941272 0.082957885632 0.085279869082 + C 0.000257884814 0.999499663508 0.333613543907 + C 0.085201591639 0.083502040176 0.415207877954 + C 0.999640699693 0.999326633582 0.664127199110 + C 0.081095945525 0.081974755432 0.752985148159 + C 0.999771646290 0.335125960572 0.996806580698 + C 0.080488286026 0.416292498456 0.081940846237 + C 0.999928539786 0.334307678304 0.333326091274 + C 0.082114631768 0.419716091271 0.414621880561 + C 0.000977011829 0.333651335211 0.666981393684 + C 0.082966328850 0.418463601332 0.749261526281 + C 0.001088504902 0.665745658534 0.999576078742 + C 0.085445262562 0.750256052348 0.082473661286 + C 0.999265231968 0.666098925161 0.337202168177 + C 0.082486644315 0.749790797082 0.416334666853 + C 0.999592055836 0.664743291183 0.666485669902 + C 0.083582069669 0.750389856846 0.749752605663 + C 0.333046837576 0.000637801419 0.001437887172 + C 0.418232365941 0.083438523529 0.081403101645 + C 0.331370141185 0.004300228070 0.331636720450 + C 0.417029746128 0.085294929604 0.416193524045 + C 0.335959084503 0.999706176521 0.664015946466 + C 0.418141847158 0.082541114247 0.749093556790 + C 0.331568446826 0.333870255069 0.001868906644 + C 0.416385135876 0.414368793294 0.082490852750 + C 0.331891196845 0.333606472596 0.335497645026 + C 0.415482027880 0.416851655093 0.416890505124 + C 0.331712631805 0.333590914842 0.667360947468 + C 0.416789315082 0.415463450772 0.748159108432 + C 0.334589862982 0.667096794694 0.998776143857 + C 0.415803247893 0.751882389549 0.083009692000 + C 0.334332415299 0.667817733013 0.333035687969 + C 0.415631403519 0.751906538959 0.416982248195 + C 0.333923232111 0.664696975811 0.667581352789 + C 0.414207567491 0.752027537350 0.748331712464 + C 0.663839378976 0.003403095642 0.003563027597 + C 0.751005822005 0.081437206370 0.084414311219 + C 0.666162899151 0.001722788234 0.333946639155 + C 0.748193434470 0.082326877754 0.417839715015 + C 0.667598791597 0.998894126833 0.665287268559 + C 0.748676164869 0.082836208009 0.750157073624 + C 0.664509589370 0.332905027746 0.999896410213 + C 0.748776435028 0.417771668127 0.082861334287 + C 0.667094324569 0.333554754794 0.333296879081 + C 0.753691463674 0.412231752910 0.418845619891 + C 0.667996669069 0.335420613885 0.663240189593 + C 0.748519855019 0.419701535206 0.751914761282 + C 0.666408579141 0.668541917412 0.999326941283 + C 0.749682891848 0.746047944423 0.086478980951 + C 0.668812999421 0.666549306982 0.331499589260 + C 0.749612978607 0.751621696538 0.414208452243 + C 0.668630332245 0.667393452396 0.664124726843 + C 0.747703690596 0.747248060012 0.753186921950 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..555773c3232795f1542da7574c6852fe653b169a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 70, + "local_idx": 10, + "prefix": "diamond-zg-A1-070", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..006a5a6c75bc63771a5dd3bc9dee447084f92242 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-070", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-070" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..64ad37726a7a69fb9640bb6e4240bf63e187a5e8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-070/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-070' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000457134303 0.001626358583 0.997724547310 + C 0.084130684391 0.087283004262 0.080756023550 + C 0.005518946339 0.997722595288 0.330750458006 + C 0.082976973605 0.084743500460 0.418176893309 + C 0.999731140791 0.000201162874 0.666873912020 + C 0.082272239697 0.085284620989 0.749645958926 + C 0.999514654496 0.333091462783 0.002508170688 + C 0.084206238998 0.413861353855 0.085685591461 + C 0.999231266804 0.332897855659 0.334042821866 + C 0.085190266205 0.415247534258 0.416155708928 + C 0.999329322394 0.334706752514 0.665872967367 + C 0.082777297214 0.416576079037 0.748837398396 + C 0.000666846536 0.666486691818 0.998495219948 + C 0.080789444519 0.752211712355 0.081799091092 + C 0.002563764670 0.665139886020 0.334795034550 + C 0.082411814508 0.750198932949 0.416440679748 + C 0.000807529473 0.667533208588 0.663795674733 + C 0.083132772318 0.750333445990 0.750269954284 + C 0.335238566766 0.999307975438 0.998631845691 + C 0.418848870322 0.081565845885 0.082224214389 + C 0.332006973953 0.000404195061 0.332802261367 + C 0.418626755340 0.085710416232 0.414109128371 + C 0.334612865296 0.000564722723 0.665628611462 + C 0.414632142785 0.083046357897 0.751129775340 + C 0.333468967033 0.334652451205 0.998325815800 + C 0.417574615738 0.415603590560 0.084942602100 + C 0.333556778662 0.333690678610 0.332809943019 + C 0.415238440172 0.417534108251 0.414317850628 + C 0.337548007723 0.332678597011 0.667190298621 + C 0.416348345273 0.415863360786 0.750864408968 + C 0.331253617668 0.667521228279 0.999186692779 + C 0.417479073206 0.751400711546 0.082992172426 + C 0.334768520795 0.664253468022 0.333327964662 + C 0.417357908719 0.748955124143 0.417012616932 + C 0.333995394119 0.663474762749 0.667820603495 + C 0.417135250106 0.749975306107 0.750421168123 + C 0.666794594434 0.999595187523 0.999989280545 + C 0.749571744445 0.083801406215 0.084057356709 + C 0.664724830153 0.998778646842 0.335358207116 + C 0.750744097591 0.081370548496 0.416263767277 + C 0.665432650229 0.998455040465 0.668149653913 + C 0.749674873829 0.080391130963 0.751202692392 + C 0.667725590906 0.333004740221 0.999440100786 + C 0.749526171699 0.413665633442 0.084749575397 + C 0.669193683884 0.330616286778 0.334835639642 + C 0.749249480141 0.418534893727 0.416492353298 + C 0.665650525790 0.335140656066 0.665189532903 + C 0.756029343080 0.414573462754 0.750540577353 + C 0.668415951443 0.667541745928 0.996488309546 + C 0.752768963816 0.749578111595 0.083339350539 + C 0.663394293404 0.669885806269 0.332483136418 + C 0.748558462270 0.749630149267 0.419991091184 + C 0.668235147836 0.664089811930 0.667360035643 + C 0.752049371598 0.749970093312 0.747997553378 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..b019fdb56cc64463d6285c32f900f77fa41a77ca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 72, + "local_idx": 12, + "prefix": "diamond-zg-A1-072", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6f2c1e1a7e091da48c9e83a474ec0338b5acfd54 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-072", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-072" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f470871722b29556411ac084e903e68654961093 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-072' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ce3d5915b6c2b7619e4c79f497933929de7ac470 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-072/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-072' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004601663882 0.999649565960 0.996803293182 + C 0.085462764351 0.081421875817 0.083257252959 + C 0.999978282285 0.002459947265 0.331729250896 + C 0.083573031990 0.084235952422 0.417087161304 + C 0.000476625941 0.999835333688 0.666626220249 + C 0.084051119873 0.083273689082 0.747557418024 + C 0.999612361572 0.330911493963 0.000627343937 + C 0.083098340044 0.415775135257 0.083578987313 + C 0.998808259686 0.336286545338 0.331725768206 + C 0.083115277716 0.414797971230 0.418715386805 + C 0.998498801392 0.331882029809 0.668115678574 + C 0.082862123393 0.416685386642 0.750659428604 + C 0.000144424716 0.667442414011 0.999997031369 + C 0.082589255199 0.748858348682 0.085442932559 + C 0.000100899399 0.665780341144 0.332857537015 + C 0.081579284969 0.749738673198 0.417456964467 + C 0.000072987982 0.666966897103 0.666742895012 + C 0.084471190699 0.749027244061 0.750402979847 + C 0.330686274256 0.000353384032 0.001114559023 + C 0.416099127278 0.084245718565 0.087126140793 + C 0.332784483889 0.000606180860 0.334170594677 + C 0.416426592164 0.083214731161 0.416145959187 + C 0.331205512869 0.001027840542 0.667702972098 + C 0.414012453565 0.082434872822 0.750700892537 + C 0.333183991260 0.335141527720 0.999640972492 + C 0.418421614672 0.418700638664 0.081846513284 + C 0.333768158961 0.334075996367 0.334173176158 + C 0.416199315226 0.415422500382 0.416726139570 + C 0.335851242616 0.330753799250 0.667459485449 + C 0.415232122043 0.417852776895 0.751646937570 + C 0.331495474209 0.665868364551 0.000656907320 + C 0.417012884096 0.750829386482 0.082567969247 + C 0.331557298169 0.667562534586 0.333161688130 + C 0.416589706048 0.749783123914 0.416312150519 + C 0.333181159460 0.664721254373 0.668259886995 + C 0.418140104519 0.749677704840 0.750659069406 + C 0.667251130970 0.000118019873 0.997105265244 + C 0.752726827043 0.082336041468 0.082676600658 + C 0.668954308480 0.996766909586 0.335714346804 + C 0.751488465224 0.084662577328 0.416306430844 + C 0.666209127299 0.002588463761 0.666559738379 + C 0.752149578028 0.081578916044 0.749061350150 + C 0.667376471287 0.331592682343 0.003306838440 + C 0.751042640114 0.414648624886 0.082407396007 + C 0.665424357741 0.330975425222 0.336336985125 + C 0.747404904692 0.414914527797 0.421855130850 + C 0.667284970199 0.334396134619 0.664239453232 + C 0.747051299411 0.417900224569 0.751223632760 + C 0.668734338537 0.667847471511 0.999016611230 + C 0.749784572228 0.746326859497 0.086611314201 + C 0.665696871119 0.668805681795 0.332982948306 + C 0.747609098021 0.751894569662 0.414939685989 + C 0.666257389910 0.668573826212 0.663675293186 + C 0.751418419114 0.750599838300 0.746697876586 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..271c630dadcb9e7bf21b1396116e414bd02612fb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 73, + "local_idx": 13, + "prefix": "diamond-zg-A1-073", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1c10a35dfa1a65508f8b7207a537931d34d4463f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-073", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-073" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..77de6c319cace54ddcfe7d0790efd0309d0349db --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-073' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999210110953 0.004526471328 0.998091986838 + C 0.083568574297 0.083260620033 0.082587177465 + C 0.999738078044 0.000934983891 0.334182119358 + C 0.084804028460 0.084253950277 0.416142867570 + C 0.003279844703 0.998230076425 0.667203637796 + C 0.085188683581 0.083146403059 0.749299991341 + C 0.000574878751 0.333049042656 0.999531094360 + C 0.082084828611 0.417547939420 0.081948096320 + C 0.999401226192 0.332200347457 0.334161238506 + C 0.080714094681 0.418995569858 0.413184433548 + C 0.999063299141 0.333761799265 0.668824583613 + C 0.081801801597 0.416630398966 0.749986793374 + C 0.998016695916 0.667104146421 0.000890721320 + C 0.080991370691 0.750340332141 0.082665499341 + C 0.001720384485 0.669556261363 0.330886195046 + C 0.081138995877 0.752116523344 0.415081517256 + C 0.998936088017 0.666752757488 0.667101061204 + C 0.087821826335 0.746318722556 0.751235426742 + C 0.334676380878 0.998808237115 0.999045335615 + C 0.418994949507 0.081563628095 0.085378955229 + C 0.334225197775 0.997690272909 0.334321055048 + C 0.415884507513 0.081458584465 0.417570442275 + C 0.333831727704 0.001658660426 0.663920828775 + C 0.417944985517 0.085235817781 0.748512874800 + C 0.332509054326 0.333997023444 0.997700192584 + C 0.411722259716 0.420648330887 0.082606168596 + C 0.332912540217 0.333433563895 0.332901787251 + C 0.416259814181 0.415839468140 0.416335365701 + C 0.332556647001 0.334488905969 0.668042824579 + C 0.416201231849 0.416861541250 0.751428219949 + C 0.333897220777 0.667422471483 0.998449191025 + C 0.415918842997 0.751102961200 0.084789944043 + C 0.332317259388 0.665883846915 0.332731042337 + C 0.413907621682 0.753916487843 0.416880039788 + C 0.334008465162 0.664421140554 0.667438768089 + C 0.415611729488 0.752095496487 0.747322951194 + C 0.665221673493 0.998938650922 0.001725433736 + C 0.752295938677 0.082732793413 0.082772907744 + C 0.666931960236 0.001040050575 0.331575601492 + C 0.752220467534 0.084921423342 0.413219287598 + C 0.665953568887 0.999762993538 0.667538954765 + C 0.748080404091 0.084532458724 0.750955865234 + C 0.668310023359 0.331541015930 0.998232289505 + C 0.751802051626 0.415679188794 0.083722141658 + C 0.667895786984 0.331840469712 0.332310768743 + C 0.747134905846 0.415677888331 0.419135478559 + C 0.666570679646 0.332842130567 0.666640041906 + C 0.751356540882 0.417795269404 0.748879794305 + C 0.667330090684 0.665234141794 0.001683529422 + C 0.753174110943 0.748517805877 0.081021440331 + C 0.664566173390 0.665990847656 0.332989104806 + C 0.751983532629 0.749959669585 0.415937217886 + C 0.663356746620 0.666758783792 0.670248661420 + C 0.750095163203 0.748680070838 0.749767104916 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..db32cb8d858b99d875efb80dc63354a3c3d32e98 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-073' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0270ce83ba54ba4955cdcd88266a54c10d739d29 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-073/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-073' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999210110953 0.004526471328 0.998091986838 + C 0.083568574297 0.083260620033 0.082587177465 + C 0.999738078044 0.000934983891 0.334182119358 + C 0.084804028460 0.084253950277 0.416142867570 + C 0.003279844703 0.998230076425 0.667203637796 + C 0.085188683581 0.083146403059 0.749299991341 + C 0.000574878751 0.333049042656 0.999531094360 + C 0.082084828611 0.417547939420 0.081948096320 + C 0.999401226192 0.332200347457 0.334161238506 + C 0.080714094681 0.418995569858 0.413184433548 + C 0.999063299141 0.333761799265 0.668824583613 + C 0.081801801597 0.416630398966 0.749986793374 + C 0.998016695916 0.667104146421 0.000890721320 + C 0.080991370691 0.750340332141 0.082665499341 + C 0.001720384485 0.669556261363 0.330886195046 + C 0.081138995877 0.752116523344 0.415081517256 + C 0.998936088017 0.666752757488 0.667101061204 + C 0.087821826335 0.746318722556 0.751235426742 + C 0.334676380878 0.998808237115 0.999045335615 + C 0.418994949507 0.081563628095 0.085378955229 + C 0.334225197775 0.997690272909 0.334321055048 + C 0.415884507513 0.081458584465 0.417570442275 + C 0.333831727704 0.001658660426 0.663920828775 + C 0.417944985517 0.085235817781 0.748512874800 + C 0.332509054326 0.333997023444 0.997700192584 + C 0.411722259716 0.420648330887 0.082606168596 + C 0.332912540217 0.333433563895 0.332901787251 + C 0.416259814181 0.415839468140 0.416335365701 + C 0.332556647001 0.334488905969 0.668042824579 + C 0.416201231849 0.416861541250 0.751428219949 + C 0.333897220777 0.667422471483 0.998449191025 + C 0.415918842997 0.751102961200 0.084789944043 + C 0.332317259388 0.665883846915 0.332731042337 + C 0.413907621682 0.753916487843 0.416880039788 + C 0.334008465162 0.664421140554 0.667438768089 + C 0.415611729488 0.752095496487 0.747322951194 + C 0.665221673493 0.998938650922 0.001725433736 + C 0.752295938677 0.082732793413 0.082772907744 + C 0.666931960236 0.001040050575 0.331575601492 + C 0.752220467534 0.084921423342 0.413219287598 + C 0.665953568887 0.999762993538 0.667538954765 + C 0.748080404091 0.084532458724 0.750955865234 + C 0.668310023359 0.331541015930 0.998232289505 + C 0.751802051626 0.415679188794 0.083722141658 + C 0.667895786984 0.331840469712 0.332310768743 + C 0.747134905846 0.415677888331 0.419135478559 + C 0.666570679646 0.332842130567 0.666640041906 + C 0.751356540882 0.417795269404 0.748879794305 + C 0.667330090684 0.665234141794 0.001683529422 + C 0.753174110943 0.748517805877 0.081021440331 + C 0.664566173390 0.665990847656 0.332989104806 + C 0.751983532629 0.749959669585 0.415937217886 + C 0.663356746620 0.666758783792 0.670248661420 + C 0.750095163203 0.748680070838 0.749767104916 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..45b8e10b150e3e191adc53e36cdc59c3cfe8ac0a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 74, + "local_idx": 14, + "prefix": "diamond-zg-A1-074", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..247f4b8d79a6813b40dfe049ea55ca737c6d1c95 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-074", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-074" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..69a4376e798cf6ea1e70a916ed8ddf256f5bc5d1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-074' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999029971411 0.998392497909 0.002920432445 + C 0.085000672546 0.084473583229 0.081799638698 + C 0.003219008080 0.998159349053 0.333547478060 + C 0.084123327888 0.086356012679 0.416604936232 + C 0.000449446452 0.002024609308 0.666490378417 + C 0.085522541502 0.080881994631 0.750147607880 + C 0.999553938277 0.331971010908 0.000561683539 + C 0.084158744311 0.415846702025 0.080954178975 + C 0.000711095249 0.332114143436 0.333058077791 + C 0.083665152202 0.417838031562 0.414111179053 + C 0.997613260112 0.334844364905 0.666182871289 + C 0.085925852724 0.414319671832 0.751310040733 + C 0.999787402645 0.664878393515 0.001679863878 + C 0.080885946246 0.749702593501 0.086729515105 + C 0.999533376694 0.665279895849 0.336174178602 + C 0.084866447103 0.749336659653 0.415642962647 + C 0.001804609559 0.666159042607 0.664553236352 + C 0.082096291547 0.752749456873 0.751444346105 + C 0.336793153377 0.999034686518 0.997741651047 + C 0.418281064055 0.082611116516 0.081327661191 + C 0.333356424857 0.999883282769 0.331828477695 + C 0.416021163135 0.083340117696 0.416823157667 + C 0.334038874584 0.998037752591 0.668499227961 + C 0.417665067835 0.083536897652 0.750327516101 + C 0.332148100350 0.335431710150 0.997256769099 + C 0.415579079810 0.417287762839 0.082407173747 + C 0.332729952276 0.335061036592 0.332058907096 + C 0.418762851659 0.415181641273 0.417769966208 + C 0.333603066927 0.332947952729 0.665395543151 + C 0.414486966582 0.418368524431 0.750081404672 + C 0.333320195365 0.664949936927 0.000958966348 + C 0.415470506058 0.751167921555 0.080598992528 + C 0.332836945590 0.666521200130 0.331751645788 + C 0.417332945427 0.750436946499 0.413311930252 + C 0.333385552630 0.666026555188 0.667950819198 + C 0.414206911704 0.750421798548 0.751129297298 + C 0.667446075778 0.000408820167 0.999189047976 + C 0.750901933908 0.082159388769 0.083788641997 + C 0.664628454684 0.001882563816 0.333491888259 + C 0.751399340872 0.080469896600 0.416245691729 + C 0.664570176428 0.001780870011 0.666341297179 + C 0.751139944144 0.081624432513 0.749043768032 + C 0.668949702196 0.335429620449 0.997094776311 + C 0.748019452101 0.416276013824 0.083162317696 + C 0.665632300649 0.338452621776 0.331347723034 + C 0.751114350701 0.416710539022 0.416569330577 + C 0.669136815255 0.334797241787 0.664901706814 + C 0.749594542332 0.415983655088 0.752027342714 + C 0.665311827306 0.665843539263 0.999581306260 + C 0.748282358015 0.748564362054 0.085626893366 + C 0.667577028130 0.663631960633 0.332359434695 + C 0.750869107305 0.750804203617 0.416371968279 + C 0.667253132316 0.668054062225 0.665388011758 + C 0.749623573901 0.749997357969 0.750273913528 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6a8953a8959ed4044531be2c8afcbee74ea6ddbf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-074' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..48a6c698ebc538b25a3a37914c50d3b7b394aa13 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-074/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-074' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999029971411 0.998392497909 0.002920432445 + C 0.085000672546 0.084473583229 0.081799638698 + C 0.003219008080 0.998159349053 0.333547478060 + C 0.084123327888 0.086356012679 0.416604936232 + C 0.000449446452 0.002024609308 0.666490378417 + C 0.085522541502 0.080881994631 0.750147607880 + C 0.999553938277 0.331971010908 0.000561683539 + C 0.084158744311 0.415846702025 0.080954178975 + C 0.000711095249 0.332114143436 0.333058077791 + C 0.083665152202 0.417838031562 0.414111179053 + C 0.997613260112 0.334844364905 0.666182871289 + C 0.085925852724 0.414319671832 0.751310040733 + C 0.999787402645 0.664878393515 0.001679863878 + C 0.080885946246 0.749702593501 0.086729515105 + C 0.999533376694 0.665279895849 0.336174178602 + C 0.084866447103 0.749336659653 0.415642962647 + C 0.001804609559 0.666159042607 0.664553236352 + C 0.082096291547 0.752749456873 0.751444346105 + C 0.336793153377 0.999034686518 0.997741651047 + C 0.418281064055 0.082611116516 0.081327661191 + C 0.333356424857 0.999883282769 0.331828477695 + C 0.416021163135 0.083340117696 0.416823157667 + C 0.334038874584 0.998037752591 0.668499227961 + C 0.417665067835 0.083536897652 0.750327516101 + C 0.332148100350 0.335431710150 0.997256769099 + C 0.415579079810 0.417287762839 0.082407173747 + C 0.332729952276 0.335061036592 0.332058907096 + C 0.418762851659 0.415181641273 0.417769966208 + C 0.333603066927 0.332947952729 0.665395543151 + C 0.414486966582 0.418368524431 0.750081404672 + C 0.333320195365 0.664949936927 0.000958966348 + C 0.415470506058 0.751167921555 0.080598992528 + C 0.332836945590 0.666521200130 0.331751645788 + C 0.417332945427 0.750436946499 0.413311930252 + C 0.333385552630 0.666026555188 0.667950819198 + C 0.414206911704 0.750421798548 0.751129297298 + C 0.667446075778 0.000408820167 0.999189047976 + C 0.750901933908 0.082159388769 0.083788641997 + C 0.664628454684 0.001882563816 0.333491888259 + C 0.751399340872 0.080469896600 0.416245691729 + C 0.664570176428 0.001780870011 0.666341297179 + C 0.751139944144 0.081624432513 0.749043768032 + C 0.668949702196 0.335429620449 0.997094776311 + C 0.748019452101 0.416276013824 0.083162317696 + C 0.665632300649 0.338452621776 0.331347723034 + C 0.751114350701 0.416710539022 0.416569330577 + C 0.669136815255 0.334797241787 0.664901706814 + C 0.749594542332 0.415983655088 0.752027342714 + C 0.665311827306 0.665843539263 0.999581306260 + C 0.748282358015 0.748564362054 0.085626893366 + C 0.667577028130 0.663631960633 0.332359434695 + C 0.750869107305 0.750804203617 0.416371968279 + C 0.667253132316 0.668054062225 0.665388011758 + C 0.749623573901 0.749997357969 0.750273913528 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4f1173f9f60d01655d77564eaab1d3f359468a10 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 77, + "local_idx": 17, + "prefix": "diamond-zg-A1-077", + "amplitude_ang": 0.01, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5e935887791b3768d8f97f1e84eda0ba1f0837a3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-077", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-077" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..240385305dde4dac4f4f4561cb2863909e15d49c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-077' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003770052868 0.997136314820 0.999227919332 + C 0.081171725306 0.084732449162 0.084103850788 + C 0.001462235514 0.998256555810 0.333535311838 + C 0.084996269341 0.082944141515 0.414109317374 + C 0.001155740827 0.000567304842 0.663859047276 + C 0.083867201131 0.081998361007 0.747927451992 + C 0.000825258930 0.330605548355 0.002218009725 + C 0.084665381346 0.412806972229 0.085991206669 + C 0.999144935195 0.332510073990 0.331852208648 + C 0.082436244844 0.414863543624 0.416863572443 + C 0.001036914766 0.333326305515 0.666575270500 + C 0.084258664068 0.419653448790 0.747740273254 + C 0.002150589813 0.665651515842 0.998006059083 + C 0.083941646110 0.749005841452 0.082475705429 + C 0.997700949775 0.669279885047 0.334670514819 + C 0.080897397070 0.751330670244 0.417212026530 + C 0.000965369435 0.667207138909 0.665005509003 + C 0.085911048969 0.746951214446 0.748783445649 + C 0.331493405860 0.001968264108 0.001612362494 + C 0.420002481804 0.083039281956 0.080531883446 + C 0.332674203387 0.998453015268 0.335099722632 + C 0.414370365710 0.082249701350 0.416948288417 + C 0.331399537038 0.000653500256 0.665736451562 + C 0.415269403582 0.084963510018 0.750453118485 + C 0.334664314731 0.334996511178 0.998565528041 + C 0.416299224467 0.416702031464 0.084380462539 + C 0.332282351629 0.333859252305 0.333203132395 + C 0.415898514689 0.415386486146 0.420129616227 + C 0.333373967442 0.331477378416 0.669011386943 + C 0.417192529679 0.418378954745 0.746595808981 + C 0.330209054292 0.668075031354 0.999350866817 + C 0.417025414643 0.748317656128 0.084972866399 + C 0.331595377573 0.665052021206 0.332483346130 + C 0.417199097535 0.750746639082 0.415382173379 + C 0.332862031455 0.666962505555 0.668183748041 + C 0.414307361276 0.751461720728 0.751271941195 + C 0.662742646196 0.000228728451 0.003553514610 + C 0.750504875247 0.084714933578 0.080983663546 + C 0.668951181751 0.000760485308 0.332410149393 + C 0.749594160176 0.083626283889 0.417468602814 + C 0.665895555553 0.000621951001 0.666525679615 + C 0.752030193844 0.082357724008 0.748928439887 + C 0.668358673345 0.333689992442 0.999171340314 + C 0.748665081804 0.415097647476 0.083972164085 + C 0.665854884993 0.334982756632 0.331972417105 + C 0.751511590861 0.413694107658 0.416924166997 + C 0.665385283219 0.332333171474 0.666418537526 + C 0.749050191514 0.415756395617 0.751163672976 + C 0.665856741008 0.663913359612 0.000617215857 + C 0.749465339728 0.749544100506 0.083645247737 + C 0.665909506377 0.664017288429 0.334973772835 + C 0.748855804183 0.751089672598 0.416067368238 + C 0.664672450888 0.667600193485 0.668355006466 + C 0.750507983275 0.750331667669 0.749089100443 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d8c0d110197fd911a5f3a29efd7f86ccde779d71 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-077' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7d8696bc3f6568a3d561e213f0ec9b56290be623 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-077/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-077' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003770052868 0.997136314820 0.999227919332 + C 0.081171725306 0.084732449162 0.084103850788 + C 0.001462235514 0.998256555810 0.333535311838 + C 0.084996269341 0.082944141515 0.414109317374 + C 0.001155740827 0.000567304842 0.663859047276 + C 0.083867201131 0.081998361007 0.747927451992 + C 0.000825258930 0.330605548355 0.002218009725 + C 0.084665381346 0.412806972229 0.085991206669 + C 0.999144935195 0.332510073990 0.331852208648 + C 0.082436244844 0.414863543624 0.416863572443 + C 0.001036914766 0.333326305515 0.666575270500 + C 0.084258664068 0.419653448790 0.747740273254 + C 0.002150589813 0.665651515842 0.998006059083 + C 0.083941646110 0.749005841452 0.082475705429 + C 0.997700949775 0.669279885047 0.334670514819 + C 0.080897397070 0.751330670244 0.417212026530 + C 0.000965369435 0.667207138909 0.665005509003 + C 0.085911048969 0.746951214446 0.748783445649 + C 0.331493405860 0.001968264108 0.001612362494 + C 0.420002481804 0.083039281956 0.080531883446 + C 0.332674203387 0.998453015268 0.335099722632 + C 0.414370365710 0.082249701350 0.416948288417 + C 0.331399537038 0.000653500256 0.665736451562 + C 0.415269403582 0.084963510018 0.750453118485 + C 0.334664314731 0.334996511178 0.998565528041 + C 0.416299224467 0.416702031464 0.084380462539 + C 0.332282351629 0.333859252305 0.333203132395 + C 0.415898514689 0.415386486146 0.420129616227 + C 0.333373967442 0.331477378416 0.669011386943 + C 0.417192529679 0.418378954745 0.746595808981 + C 0.330209054292 0.668075031354 0.999350866817 + C 0.417025414643 0.748317656128 0.084972866399 + C 0.331595377573 0.665052021206 0.332483346130 + C 0.417199097535 0.750746639082 0.415382173379 + C 0.332862031455 0.666962505555 0.668183748041 + C 0.414307361276 0.751461720728 0.751271941195 + C 0.662742646196 0.000228728451 0.003553514610 + C 0.750504875247 0.084714933578 0.080983663546 + C 0.668951181751 0.000760485308 0.332410149393 + C 0.749594160176 0.083626283889 0.417468602814 + C 0.665895555553 0.000621951001 0.666525679615 + C 0.752030193844 0.082357724008 0.748928439887 + C 0.668358673345 0.333689992442 0.999171340314 + C 0.748665081804 0.415097647476 0.083972164085 + C 0.665854884993 0.334982756632 0.331972417105 + C 0.751511590861 0.413694107658 0.416924166997 + C 0.665385283219 0.332333171474 0.666418537526 + C 0.749050191514 0.415756395617 0.751163672976 + C 0.665856741008 0.663913359612 0.000617215857 + C 0.749465339728 0.749544100506 0.083645247737 + C 0.665909506377 0.664017288429 0.334973772835 + C 0.748855804183 0.751089672598 0.416067368238 + C 0.664672450888 0.667600193485 0.668355006466 + C 0.750507983275 0.750331667669 0.749089100443 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..7fa7e904613dd3d6da9e30d2bcd4debece815cbd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-081/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 81, + "local_idx": 21, + "prefix": "diamond-zg-A1-081", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..47d69f13dc61fe07920942e3adf21f33c69d3ff0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 87, + "local_idx": 27, + "prefix": "diamond-zg-A1-087", + "amplitude_ang": 0.03, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fad658647685cd9d8abaf2f66a1243ea7fbbe984 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-087", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-087" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..2c95191033621c170f190b4ba06ede01fd5f7bf3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-087' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001217104970 0.994547858215 0.003219888634 + C 0.086554864915 0.089758189526 0.074714580713 + C 0.001733549590 0.002810755253 0.334969594537 + C 0.083807033971 0.091229962943 0.413395850985 + C 0.007063691890 0.999452552963 0.660481566978 + C 0.084332913434 0.083928811997 0.750059834870 + C 0.999984173055 0.328542787116 0.997873697506 + C 0.080294077921 0.426111621925 0.080536798078 + C 0.005580535710 0.335196972509 0.326612285453 + C 0.083037520775 0.422038446506 0.415805139461 + C 0.005488958269 0.328371151142 0.661508849625 + C 0.081353101826 0.411808300238 0.755081850726 + C 0.992097804453 0.677598232775 0.997262724718 + C 0.075995199753 0.750161670874 0.091372738737 + C 0.994307118702 0.676248873476 0.328328923803 + C 0.084211583730 0.748021658240 0.406846224710 + C 0.993715770462 0.660732613469 0.675437217552 + C 0.076930603537 0.751084643775 0.755214611977 + C 0.334214047367 0.990800371805 0.000603891107 + C 0.404492663408 0.082877953671 0.082239838607 + C 0.333343527029 0.000852420546 0.337516513407 + C 0.412789490447 0.081644853406 0.422067767085 + C 0.333877345798 0.994601299309 0.665849926485 + C 0.420441596700 0.085635365595 0.747878429959 + C 0.340118480565 0.327038964055 0.998022296671 + C 0.423914490874 0.424609563034 0.074184038422 + C 0.333580821998 0.332199091426 0.331833354766 + C 0.415163500968 0.421545120699 0.414843474457 + C 0.331056071115 0.341817217686 0.663600470766 + C 0.412052862812 0.422005088099 0.747044836551 + C 0.326831986979 0.668763049896 0.007476341018 + C 0.415804654907 0.750501324970 0.075617243644 + C 0.338164775417 0.668928331202 0.327295589673 + C 0.421842345291 0.745242234338 0.422999526088 + C 0.341397880669 0.665059467088 0.670706205784 + C 0.403328378824 0.750035273659 0.755234045369 + C 0.663151312578 0.993650201967 0.007567078241 + C 0.752188702453 0.083909312415 0.081861461010 + C 0.669959209919 0.994216275285 0.332397765848 + C 0.745250161963 0.084157254946 0.418962165360 + C 0.671990893808 0.996050254062 0.664323054100 + C 0.744769699922 0.086132624960 0.762796608243 + C 0.671636106003 0.334957228270 0.004628600705 + C 0.757574068773 0.419925691575 0.069401605416 + C 0.665453915663 0.340923821376 0.337105725694 + C 0.754968531111 0.420015874892 0.414402758080 + C 0.661712693334 0.335283399324 0.671750344539 + C 0.743323878209 0.415145278297 0.749331514871 + C 0.661649738238 0.666386697812 0.010264976115 + C 0.743768012533 0.752496327026 0.086994048106 + C 0.665418611991 0.676074097411 0.335048864056 + C 0.754646107066 0.752854404035 0.411820716918 + C 0.668748996572 0.669756924298 0.659476276714 + C 0.742765241114 0.749232899517 0.748901345243 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..49a50d9d30d8a1044de1db435156e472a78316ed --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-087' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f53dad817051ad247b8f8555744dad2614ff2d15 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-087/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-087' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001217104970 0.994547858215 0.003219888634 + C 0.086554864915 0.089758189526 0.074714580713 + C 0.001733549590 0.002810755253 0.334969594537 + C 0.083807033971 0.091229962943 0.413395850985 + C 0.007063691890 0.999452552963 0.660481566978 + C 0.084332913434 0.083928811997 0.750059834870 + C 0.999984173055 0.328542787116 0.997873697506 + C 0.080294077921 0.426111621925 0.080536798078 + C 0.005580535710 0.335196972509 0.326612285453 + C 0.083037520775 0.422038446506 0.415805139461 + C 0.005488958269 0.328371151142 0.661508849625 + C 0.081353101826 0.411808300238 0.755081850726 + C 0.992097804453 0.677598232775 0.997262724718 + C 0.075995199753 0.750161670874 0.091372738737 + C 0.994307118702 0.676248873476 0.328328923803 + C 0.084211583730 0.748021658240 0.406846224710 + C 0.993715770462 0.660732613469 0.675437217552 + C 0.076930603537 0.751084643775 0.755214611977 + C 0.334214047367 0.990800371805 0.000603891107 + C 0.404492663408 0.082877953671 0.082239838607 + C 0.333343527029 0.000852420546 0.337516513407 + C 0.412789490447 0.081644853406 0.422067767085 + C 0.333877345798 0.994601299309 0.665849926485 + C 0.420441596700 0.085635365595 0.747878429959 + C 0.340118480565 0.327038964055 0.998022296671 + C 0.423914490874 0.424609563034 0.074184038422 + C 0.333580821998 0.332199091426 0.331833354766 + C 0.415163500968 0.421545120699 0.414843474457 + C 0.331056071115 0.341817217686 0.663600470766 + C 0.412052862812 0.422005088099 0.747044836551 + C 0.326831986979 0.668763049896 0.007476341018 + C 0.415804654907 0.750501324970 0.075617243644 + C 0.338164775417 0.668928331202 0.327295589673 + C 0.421842345291 0.745242234338 0.422999526088 + C 0.341397880669 0.665059467088 0.670706205784 + C 0.403328378824 0.750035273659 0.755234045369 + C 0.663151312578 0.993650201967 0.007567078241 + C 0.752188702453 0.083909312415 0.081861461010 + C 0.669959209919 0.994216275285 0.332397765848 + C 0.745250161963 0.084157254946 0.418962165360 + C 0.671990893808 0.996050254062 0.664323054100 + C 0.744769699922 0.086132624960 0.762796608243 + C 0.671636106003 0.334957228270 0.004628600705 + C 0.757574068773 0.419925691575 0.069401605416 + C 0.665453915663 0.340923821376 0.337105725694 + C 0.754968531111 0.420015874892 0.414402758080 + C 0.661712693334 0.335283399324 0.671750344539 + C 0.743323878209 0.415145278297 0.749331514871 + C 0.661649738238 0.666386697812 0.010264976115 + C 0.743768012533 0.752496327026 0.086994048106 + C 0.665418611991 0.676074097411 0.335048864056 + C 0.754646107066 0.752854404035 0.411820716918 + C 0.668748996572 0.669756924298 0.659476276714 + C 0.742765241114 0.749232899517 0.748901345243 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..56d05d0ed0229d649e530dd765a88224813e5338 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 92, + "local_idx": 32, + "prefix": "diamond-zg-A1-092", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1b312b5a12ff462f009dda1a0d52d9c07397bf05 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-092", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-092" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..09646e0249094fd5cec2d7aaae1947f27cb9dfe9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-092' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.990425012519 0.989830317866 0.008267663879 + C 0.079165674070 0.088189713466 0.092998968191 + C 0.004789162400 0.001512065734 0.324732174001 + C 0.070372729644 0.105879015892 0.413452866914 + C 0.004469658983 0.004286897594 0.652858553681 + C 0.075631656566 0.087451214093 0.756371856796 + C 0.984649567386 0.342326060631 0.002833772093 + C 0.087720914968 0.416918384348 0.085011537571 + C 0.005912319790 0.340817775488 0.320128214046 + C 0.070538345552 0.418692185474 0.426654230225 + C 0.007672039324 0.319872519317 0.658214540353 + C 0.069670585467 0.426329895687 0.741683468727 + C 0.012048136199 0.656539008365 0.997733477381 + C 0.074369943090 0.759815827122 0.082643174995 + C 0.000896507775 0.656360658450 0.340471053352 + C 0.098103712305 0.760536563910 0.402533917310 + C 0.996311359609 0.652694243840 0.685077040393 + C 0.078159344841 0.755823981882 0.744852072257 + C 0.337626813196 0.988931951825 0.000548562545 + C 0.407159161214 0.082576650159 0.090935303672 + C 0.326955214880 0.991609835421 0.340908920167 + C 0.422634840998 0.076761433358 0.429094183985 + C 0.332992134713 0.994724580738 0.659269910276 + C 0.437658656627 0.079716919759 0.748835691428 + C 0.330099956188 0.333934979402 0.002969924062 + C 0.405204958734 0.417793543267 0.085400305898 + C 0.338354442210 0.325526531312 0.332756143649 + C 0.413778617545 0.412203170564 0.420892326925 + C 0.326231907092 0.336524599024 0.670393624667 + C 0.423901325127 0.415605428359 0.740731284380 + C 0.335135048846 0.668906087135 0.986371406124 + C 0.413153278167 0.739188193842 0.082299556837 + C 0.339358594658 0.653228591668 0.339137177782 + C 0.414453280473 0.743086009592 0.419667831474 + C 0.340304040088 0.651292151566 0.674365897134 + C 0.427182161420 0.746792219651 0.754148420309 + C 0.667177156383 0.005627412500 0.002404067285 + C 0.759318843486 0.081688042240 0.075833563367 + C 0.656899495549 0.008382630700 0.321309714641 + C 0.752442971879 0.086293422780 0.406234709043 + C 0.657384003174 0.005598401381 0.665874602189 + C 0.752735564855 0.068149663410 0.762570063331 + C 0.682595046489 0.330671311427 0.991837430392 + C 0.756145597642 0.397260495051 0.098681707194 + C 0.668498844932 0.339210574439 0.322697859096 + C 0.753202737821 0.409467444403 0.425495165813 + C 0.674893344707 0.330176173846 0.663759398329 + C 0.745792983302 0.421777869976 0.751309199637 + C 0.665533418531 0.666460218555 0.989808830155 + C 0.739488768032 0.749864734256 0.088211763557 + C 0.664886459438 0.670952277124 0.320566101009 + C 0.749342913561 0.741847854129 0.422073201442 + C 0.653671439958 0.679376479194 0.668450380323 + C 0.749913802462 0.754687504237 0.746611563013 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..79ba8e2532247221dfb8e30a0e474c57465282e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-092' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..74f17e18e62c2040e7cc38b153446fe5f862e899 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-092/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-092' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.990425012519 0.989830317866 0.008267663879 + C 0.079165674070 0.088189713466 0.092998968191 + C 0.004789162400 0.001512065734 0.324732174001 + C 0.070372729644 0.105879015892 0.413452866914 + C 0.004469658983 0.004286897594 0.652858553681 + C 0.075631656566 0.087451214093 0.756371856796 + C 0.984649567386 0.342326060631 0.002833772093 + C 0.087720914968 0.416918384348 0.085011537571 + C 0.005912319790 0.340817775488 0.320128214046 + C 0.070538345552 0.418692185474 0.426654230225 + C 0.007672039324 0.319872519317 0.658214540353 + C 0.069670585467 0.426329895687 0.741683468727 + C 0.012048136199 0.656539008365 0.997733477381 + C 0.074369943090 0.759815827122 0.082643174995 + C 0.000896507775 0.656360658450 0.340471053352 + C 0.098103712305 0.760536563910 0.402533917310 + C 0.996311359609 0.652694243840 0.685077040393 + C 0.078159344841 0.755823981882 0.744852072257 + C 0.337626813196 0.988931951825 0.000548562545 + C 0.407159161214 0.082576650159 0.090935303672 + C 0.326955214880 0.991609835421 0.340908920167 + C 0.422634840998 0.076761433358 0.429094183985 + C 0.332992134713 0.994724580738 0.659269910276 + C 0.437658656627 0.079716919759 0.748835691428 + C 0.330099956188 0.333934979402 0.002969924062 + C 0.405204958734 0.417793543267 0.085400305898 + C 0.338354442210 0.325526531312 0.332756143649 + C 0.413778617545 0.412203170564 0.420892326925 + C 0.326231907092 0.336524599024 0.670393624667 + C 0.423901325127 0.415605428359 0.740731284380 + C 0.335135048846 0.668906087135 0.986371406124 + C 0.413153278167 0.739188193842 0.082299556837 + C 0.339358594658 0.653228591668 0.339137177782 + C 0.414453280473 0.743086009592 0.419667831474 + C 0.340304040088 0.651292151566 0.674365897134 + C 0.427182161420 0.746792219651 0.754148420309 + C 0.667177156383 0.005627412500 0.002404067285 + C 0.759318843486 0.081688042240 0.075833563367 + C 0.656899495549 0.008382630700 0.321309714641 + C 0.752442971879 0.086293422780 0.406234709043 + C 0.657384003174 0.005598401381 0.665874602189 + C 0.752735564855 0.068149663410 0.762570063331 + C 0.682595046489 0.330671311427 0.991837430392 + C 0.756145597642 0.397260495051 0.098681707194 + C 0.668498844932 0.339210574439 0.322697859096 + C 0.753202737821 0.409467444403 0.425495165813 + C 0.674893344707 0.330176173846 0.663759398329 + C 0.745792983302 0.421777869976 0.751309199637 + C 0.665533418531 0.666460218555 0.989808830155 + C 0.739488768032 0.749864734256 0.088211763557 + C 0.664886459438 0.670952277124 0.320566101009 + C 0.749342913561 0.741847854129 0.422073201442 + C 0.653671439958 0.679376479194 0.668450380323 + C 0.749913802462 0.754687504237 0.746611563013 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..220eb2b14f71c05018bda59b25a342cef01ba900 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 94, + "local_idx": 34, + "prefix": "diamond-zg-A1-094", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7095e6c18cb5bc5e8158da469b2c59576e716520 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-094", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-094" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4f5b01daa81b2f33caf5233def06a1c16b8c4010 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-094' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000447088624 0.997211951852 0.006507734148 + C 0.087087205130 0.078361110567 0.080497914108 + C 0.002836915458 0.001814873276 0.346889974528 + C 0.079056399550 0.076719344454 0.427286977795 + C 0.995404567291 0.001534484967 0.676717913451 + C 0.082498003257 0.092411450063 0.743175418150 + C 0.993742667647 0.347216687064 0.008707749058 + C 0.079444625930 0.419911123603 0.088726034949 + C 0.999768330314 0.324305029244 0.338446847840 + C 0.093281619352 0.412770739055 0.417063057220 + C 0.019259626086 0.328324744320 0.661636424862 + C 0.070460165928 0.410220318818 0.771139123819 + C 0.997047902696 0.668849333079 0.995725775423 + C 0.086648483876 0.759303460608 0.073255847413 + C 0.003638693139 0.659925033400 0.347110584263 + C 0.075876199877 0.756097900240 0.413919716223 + C 0.004812287209 0.661905182259 0.663636394280 + C 0.061099079787 0.748047750151 0.771053054769 + C 0.338249171007 0.000158915107 0.996313179061 + C 0.414799903100 0.091036192172 0.077856292064 + C 0.328332699108 0.002548272914 0.339529135123 + C 0.422178930452 0.090230813591 0.414189059207 + C 0.330547466788 0.010195685037 0.649913974103 + C 0.407870213875 0.101090562514 0.752785455671 + C 0.357265772926 0.323140135188 0.993543887520 + C 0.407466946246 0.425716471159 0.094841905893 + C 0.342846291152 0.342499815638 0.318095053987 + C 0.427191594973 0.407571999061 0.419065635812 + C 0.326955413698 0.342587313474 0.676114748190 + C 0.404221472850 0.443479524896 0.738673169051 + C 0.326892622563 0.673096593351 0.990587898005 + C 0.415410793513 0.758948228300 0.087713534986 + C 0.335450552582 0.664544767088 0.345459004862 + C 0.424164690868 0.756796410951 0.420961064694 + C 0.329666785700 0.664620301981 0.691822269500 + C 0.413700149095 0.757004019186 0.734991687391 + C 0.662070139864 0.014331763598 0.002109134466 + C 0.759952094016 0.073554261087 0.081672138951 + C 0.667251553737 0.984710333177 0.340552713861 + C 0.743988482712 0.090015298010 0.429694038366 + C 0.666633308603 0.993845651677 0.675291580019 + C 0.744107857694 0.074416421265 0.750584420664 + C 0.675030445392 0.339708703606 0.987644239959 + C 0.733119644492 0.414063056984 0.091804815230 + C 0.671589673244 0.333782893865 0.341173700617 + C 0.753523477504 0.407642992454 0.411746972596 + C 0.682272827744 0.323026152469 0.661091921389 + C 0.753923246208 0.417152626501 0.767825343898 + C 0.658724739740 0.660267393595 0.997799351162 + C 0.752497644788 0.753733284786 0.085624739019 + C 0.676898835837 0.652288199956 0.339186227579 + C 0.751692803612 0.744366771950 0.418360728234 + C 0.658360769962 0.656347698391 0.680201837228 + C 0.734854870070 0.750598467456 0.748643693179 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..dff40990533fc4a365dd74d3d5887cfe9f3d71ef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-094' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bf28e29b65119dd91e202c97e1262e4a7d517530 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-094/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-094' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000447088624 0.997211951852 0.006507734148 + C 0.087087205130 0.078361110567 0.080497914108 + C 0.002836915458 0.001814873276 0.346889974528 + C 0.079056399550 0.076719344454 0.427286977795 + C 0.995404567291 0.001534484967 0.676717913451 + C 0.082498003257 0.092411450063 0.743175418150 + C 0.993742667647 0.347216687064 0.008707749058 + C 0.079444625930 0.419911123603 0.088726034949 + C 0.999768330314 0.324305029244 0.338446847840 + C 0.093281619352 0.412770739055 0.417063057220 + C 0.019259626086 0.328324744320 0.661636424862 + C 0.070460165928 0.410220318818 0.771139123819 + C 0.997047902696 0.668849333079 0.995725775423 + C 0.086648483876 0.759303460608 0.073255847413 + C 0.003638693139 0.659925033400 0.347110584263 + C 0.075876199877 0.756097900240 0.413919716223 + C 0.004812287209 0.661905182259 0.663636394280 + C 0.061099079787 0.748047750151 0.771053054769 + C 0.338249171007 0.000158915107 0.996313179061 + C 0.414799903100 0.091036192172 0.077856292064 + C 0.328332699108 0.002548272914 0.339529135123 + C 0.422178930452 0.090230813591 0.414189059207 + C 0.330547466788 0.010195685037 0.649913974103 + C 0.407870213875 0.101090562514 0.752785455671 + C 0.357265772926 0.323140135188 0.993543887520 + C 0.407466946246 0.425716471159 0.094841905893 + C 0.342846291152 0.342499815638 0.318095053987 + C 0.427191594973 0.407571999061 0.419065635812 + C 0.326955413698 0.342587313474 0.676114748190 + C 0.404221472850 0.443479524896 0.738673169051 + C 0.326892622563 0.673096593351 0.990587898005 + C 0.415410793513 0.758948228300 0.087713534986 + C 0.335450552582 0.664544767088 0.345459004862 + C 0.424164690868 0.756796410951 0.420961064694 + C 0.329666785700 0.664620301981 0.691822269500 + C 0.413700149095 0.757004019186 0.734991687391 + C 0.662070139864 0.014331763598 0.002109134466 + C 0.759952094016 0.073554261087 0.081672138951 + C 0.667251553737 0.984710333177 0.340552713861 + C 0.743988482712 0.090015298010 0.429694038366 + C 0.666633308603 0.993845651677 0.675291580019 + C 0.744107857694 0.074416421265 0.750584420664 + C 0.675030445392 0.339708703606 0.987644239959 + C 0.733119644492 0.414063056984 0.091804815230 + C 0.671589673244 0.333782893865 0.341173700617 + C 0.753523477504 0.407642992454 0.411746972596 + C 0.682272827744 0.323026152469 0.661091921389 + C 0.753923246208 0.417152626501 0.767825343898 + C 0.658724739740 0.660267393595 0.997799351162 + C 0.752497644788 0.753733284786 0.085624739019 + C 0.676898835837 0.652288199956 0.339186227579 + C 0.751692803612 0.744366771950 0.418360728234 + C 0.658360769962 0.656347698391 0.680201837228 + C 0.734854870070 0.750598467456 0.748643693179 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..faae57eb6836d1735e4c23db2e556921de99eb90 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 95, + "local_idx": 35, + "prefix": "diamond-zg-A1-095", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d9ae242338324114b75504310933a3f200c10b9d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-095", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-095" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..c4fae5505fdd21822e38e6499a31a38a79ae9a73 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-095' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002397046607 0.003122019823 0.003026232793 + C 0.095175695372 0.068134884301 0.084197939605 + C 0.000261149654 0.998617356081 0.335840130740 + C 0.076050267058 0.077786223330 0.420316445291 + C 0.012865367428 0.991820985495 0.654985308059 + C 0.090804125933 0.083148759926 0.752601886189 + C 0.992374275435 0.339155132368 0.002111003197 + C 0.066080823737 0.422249662902 0.084274654436 + C 0.991111809533 0.340181701499 0.332197360516 + C 0.095380747098 0.428393332868 0.406693786064 + C 0.989292824188 0.325689409364 0.666516399639 + C 0.095678181398 0.415903026504 0.741724234182 + C 0.998574033255 0.663777993649 0.006756091703 + C 0.092390753375 0.743564015520 0.081399711742 + C 0.999879612176 0.671367412174 0.333612348700 + C 0.072798329093 0.748629789282 0.430898012367 + C 0.003196608485 0.656921104819 0.670013633516 + C 0.079432727458 0.749020970683 0.759391304009 + C 0.340350881902 0.988686458971 0.000297874609 + C 0.418760667309 0.083043344606 0.086104622051 + C 0.334853977866 0.012215976584 0.323560997292 + C 0.416141208827 0.076336271054 0.409608904829 + C 0.326343492447 0.004008289651 0.672084152396 + C 0.413238669739 0.092679346922 0.761242789382 + C 0.313613138157 0.341216568625 0.020277737561 + C 0.412900650745 0.414993772912 0.089000523539 + C 0.330828937290 0.328975070037 0.331878935736 + C 0.421634971118 0.404541617010 0.423499311647 + C 0.345725198266 0.329859313374 0.654449326862 + C 0.430306370670 0.400312545898 0.759101054894 + C 0.335533488551 0.659646110098 0.006028551922 + C 0.398635676246 0.764554735345 0.080386808506 + C 0.337406001944 0.668572323042 0.333697615764 + C 0.429430852106 0.757863026367 0.400638978074 + C 0.337714839292 0.661480052179 0.676096781568 + C 0.416524291204 0.740433763685 0.759177482330 + C 0.656660139203 0.005415285526 0.997063379687 + C 0.748067017448 0.084517119901 0.079862409854 + C 0.674646307261 0.002206535567 0.334556165359 + C 0.754924898065 0.085456500574 0.418927614908 + C 0.678048069149 0.000868358909 0.674949342733 + C 0.747453393144 0.090172605029 0.751625281339 + C 0.676776796046 0.335598816646 0.007376525612 + C 0.755681765346 0.412078683073 0.074680348781 + C 0.657916635228 0.333846079270 0.327450528774 + C 0.749882534113 0.413566766008 0.426093372665 + C 0.659853913730 0.328270163827 0.668270654068 + C 0.745086336200 0.417655487811 0.759026018714 + C 0.669078375642 0.662244081315 0.999377646116 + C 0.762049232992 0.745364141933 0.075394464421 + C 0.674648054882 0.660007683549 0.344012276355 + C 0.736565433164 0.759354048167 0.426471829526 + C 0.670614059950 0.673743279736 0.657420021631 + C 0.758698027418 0.740900346799 0.757829604721 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3352dc3ed9e6912d108db8efc9807a527e5144d3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-095' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a82d7e312aec7a401c355f752198cf14a08672ea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-095/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-095' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002397046607 0.003122019823 0.003026232793 + C 0.095175695372 0.068134884301 0.084197939605 + C 0.000261149654 0.998617356081 0.335840130740 + C 0.076050267058 0.077786223330 0.420316445291 + C 0.012865367428 0.991820985495 0.654985308059 + C 0.090804125933 0.083148759926 0.752601886189 + C 0.992374275435 0.339155132368 0.002111003197 + C 0.066080823737 0.422249662902 0.084274654436 + C 0.991111809533 0.340181701499 0.332197360516 + C 0.095380747098 0.428393332868 0.406693786064 + C 0.989292824188 0.325689409364 0.666516399639 + C 0.095678181398 0.415903026504 0.741724234182 + C 0.998574033255 0.663777993649 0.006756091703 + C 0.092390753375 0.743564015520 0.081399711742 + C 0.999879612176 0.671367412174 0.333612348700 + C 0.072798329093 0.748629789282 0.430898012367 + C 0.003196608485 0.656921104819 0.670013633516 + C 0.079432727458 0.749020970683 0.759391304009 + C 0.340350881902 0.988686458971 0.000297874609 + C 0.418760667309 0.083043344606 0.086104622051 + C 0.334853977866 0.012215976584 0.323560997292 + C 0.416141208827 0.076336271054 0.409608904829 + C 0.326343492447 0.004008289651 0.672084152396 + C 0.413238669739 0.092679346922 0.761242789382 + C 0.313613138157 0.341216568625 0.020277737561 + C 0.412900650745 0.414993772912 0.089000523539 + C 0.330828937290 0.328975070037 0.331878935736 + C 0.421634971118 0.404541617010 0.423499311647 + C 0.345725198266 0.329859313374 0.654449326862 + C 0.430306370670 0.400312545898 0.759101054894 + C 0.335533488551 0.659646110098 0.006028551922 + C 0.398635676246 0.764554735345 0.080386808506 + C 0.337406001944 0.668572323042 0.333697615764 + C 0.429430852106 0.757863026367 0.400638978074 + C 0.337714839292 0.661480052179 0.676096781568 + C 0.416524291204 0.740433763685 0.759177482330 + C 0.656660139203 0.005415285526 0.997063379687 + C 0.748067017448 0.084517119901 0.079862409854 + C 0.674646307261 0.002206535567 0.334556165359 + C 0.754924898065 0.085456500574 0.418927614908 + C 0.678048069149 0.000868358909 0.674949342733 + C 0.747453393144 0.090172605029 0.751625281339 + C 0.676776796046 0.335598816646 0.007376525612 + C 0.755681765346 0.412078683073 0.074680348781 + C 0.657916635228 0.333846079270 0.327450528774 + C 0.749882534113 0.413566766008 0.426093372665 + C 0.659853913730 0.328270163827 0.668270654068 + C 0.745086336200 0.417655487811 0.759026018714 + C 0.669078375642 0.662244081315 0.999377646116 + C 0.762049232992 0.745364141933 0.075394464421 + C 0.674648054882 0.660007683549 0.344012276355 + C 0.736565433164 0.759354048167 0.426471829526 + C 0.670614059950 0.673743279736 0.657420021631 + C 0.758698027418 0.740900346799 0.757829604721 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4299b6b432ba3aab80cd66d29fc93d01997d2450 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 97, + "local_idx": 37, + "prefix": "diamond-zg-A1-097", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c1045b9a1db920247ce55e874b8f11722ff039e2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-097", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-097" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..af565b9d1f3c88185d83740bfa4663faa4d3dd49 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-097' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.012255501815 0.003191786092 0.004290202103 + C 0.086896552236 0.085233935049 0.072717737345 + C 0.000780891529 0.003239295253 0.316470488802 + C 0.086020743619 0.086452725275 0.420721062906 + C 0.995035001317 0.007217999505 0.671645889948 + C 0.082116067119 0.087288252607 0.746743001679 + C 0.991052769338 0.317005033117 0.006822470413 + C 0.085934282410 0.424018765279 0.077348741209 + C 0.000192730744 0.338979807743 0.320435313876 + C 0.079828995079 0.418194113363 0.425930274318 + C 0.010638191991 0.333079997482 0.675649593730 + C 0.085701274310 0.422956320279 0.751822582880 + C 0.011411954722 0.672470347629 0.986613267691 + C 0.072672606107 0.745539886455 0.092625565500 + C 0.004125353436 0.676524077610 0.334258033925 + C 0.084178708265 0.756388456698 0.411088887938 + C 0.997477892486 0.682017140642 0.664643572498 + C 0.100014443969 0.742571166914 0.733949825206 + C 0.341805712429 0.998124026940 0.996467588383 + C 0.422215241944 0.078378538628 0.076255711583 + C 0.341655638963 0.002943116257 0.336898768650 + C 0.426441017582 0.087137810800 0.403680930800 + C 0.346367406240 0.997620599605 0.655878696952 + C 0.409187764415 0.084305086198 0.749692781831 + C 0.338943193089 0.331199730673 0.989008664441 + C 0.430051800068 0.401641791242 0.076146614281 + C 0.339012360184 0.327731225910 0.324720627776 + C 0.411045857343 0.424238626812 0.411812152639 + C 0.340164682293 0.326416725394 0.665139159400 + C 0.420851045560 0.410808307718 0.754742896934 + C 0.322448170007 0.662293032832 0.015721719718 + C 0.416884037917 0.761733223366 0.079664185890 + C 0.333272780830 0.664621915692 0.341079757394 + C 0.416111158358 0.753841424344 0.398194013391 + C 0.346170721818 0.663737146079 0.665492863699 + C 0.411017976962 0.745020286997 0.768122896483 + C 0.663163448278 0.008548817546 0.993737028996 + C 0.744492788379 0.079102535558 0.082823977319 + C 0.664253250824 0.992597768204 0.342328842873 + C 0.734118909515 0.091106862181 0.419101047046 + C 0.660684248535 0.998424914068 0.676278749798 + C 0.749486260251 0.070861823195 0.766108848258 + C 0.654575583793 0.322188052815 0.012781095168 + C 0.738621711743 0.422786519031 0.094091283431 + C 0.662115165990 0.333773557758 0.327487977677 + C 0.739842704579 0.411464279086 0.423433950181 + C 0.656229759028 0.331977455240 0.678544920757 + C 0.756436817378 0.419032408649 0.737633607466 + C 0.676698191243 0.663478455486 0.984820086437 + C 0.754067033094 0.739725664443 0.088732410690 + C 0.663008134658 0.663322432864 0.325559472639 + C 0.745553596176 0.747959294359 0.423752278680 + C 0.663317321174 0.679755302568 0.672573885964 + C 0.756911202947 0.750397671664 0.752934459126 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e686c4980c5bf1533382caf6f358cb8c68a9ec1b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-097' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1982c74879b3aa55bc73f110620966a4d61a3cb8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-097/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-097' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.012255501815 0.003191786092 0.004290202103 + C 0.086896552236 0.085233935049 0.072717737345 + C 0.000780891529 0.003239295253 0.316470488802 + C 0.086020743619 0.086452725275 0.420721062906 + C 0.995035001317 0.007217999505 0.671645889948 + C 0.082116067119 0.087288252607 0.746743001679 + C 0.991052769338 0.317005033117 0.006822470413 + C 0.085934282410 0.424018765279 0.077348741209 + C 0.000192730744 0.338979807743 0.320435313876 + C 0.079828995079 0.418194113363 0.425930274318 + C 0.010638191991 0.333079997482 0.675649593730 + C 0.085701274310 0.422956320279 0.751822582880 + C 0.011411954722 0.672470347629 0.986613267691 + C 0.072672606107 0.745539886455 0.092625565500 + C 0.004125353436 0.676524077610 0.334258033925 + C 0.084178708265 0.756388456698 0.411088887938 + C 0.997477892486 0.682017140642 0.664643572498 + C 0.100014443969 0.742571166914 0.733949825206 + C 0.341805712429 0.998124026940 0.996467588383 + C 0.422215241944 0.078378538628 0.076255711583 + C 0.341655638963 0.002943116257 0.336898768650 + C 0.426441017582 0.087137810800 0.403680930800 + C 0.346367406240 0.997620599605 0.655878696952 + C 0.409187764415 0.084305086198 0.749692781831 + C 0.338943193089 0.331199730673 0.989008664441 + C 0.430051800068 0.401641791242 0.076146614281 + C 0.339012360184 0.327731225910 0.324720627776 + C 0.411045857343 0.424238626812 0.411812152639 + C 0.340164682293 0.326416725394 0.665139159400 + C 0.420851045560 0.410808307718 0.754742896934 + C 0.322448170007 0.662293032832 0.015721719718 + C 0.416884037917 0.761733223366 0.079664185890 + C 0.333272780830 0.664621915692 0.341079757394 + C 0.416111158358 0.753841424344 0.398194013391 + C 0.346170721818 0.663737146079 0.665492863699 + C 0.411017976962 0.745020286997 0.768122896483 + C 0.663163448278 0.008548817546 0.993737028996 + C 0.744492788379 0.079102535558 0.082823977319 + C 0.664253250824 0.992597768204 0.342328842873 + C 0.734118909515 0.091106862181 0.419101047046 + C 0.660684248535 0.998424914068 0.676278749798 + C 0.749486260251 0.070861823195 0.766108848258 + C 0.654575583793 0.322188052815 0.012781095168 + C 0.738621711743 0.422786519031 0.094091283431 + C 0.662115165990 0.333773557758 0.327487977677 + C 0.739842704579 0.411464279086 0.423433950181 + C 0.656229759028 0.331977455240 0.678544920757 + C 0.756436817378 0.419032408649 0.737633607466 + C 0.676698191243 0.663478455486 0.984820086437 + C 0.754067033094 0.739725664443 0.088732410690 + C 0.663008134658 0.663322432864 0.325559472639 + C 0.745553596176 0.747959294359 0.423752278680 + C 0.663317321174 0.679755302568 0.672573885964 + C 0.756911202947 0.750397671664 0.752934459126 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..faee34cbfeb9d015371b043643ab3f750b55a9ef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 100, + "local_idx": 40, + "prefix": "diamond-zg-A1-100", + "amplitude_ang": 0.05, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..011c30edc14c67d102212756ba65b1e155e57a67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-100", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-100" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..508da75b9bdfb586193c704abe13011485dde644 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-100' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.994055671878 0.013081250315 0.009578481254 + C 0.088557754026 0.080565866004 0.071274907707 + C 0.998863124970 0.991499741405 0.351552155770 + C 0.094792493310 0.070868358799 0.418372176646 + C 0.990401315420 0.003512115022 0.652536949017 + C 0.092933778384 0.058846636697 0.759781100982 + C 0.992757008862 0.341934874173 0.010099131434 + C 0.081669892871 0.433606596320 0.091362429542 + C 0.000711451223 0.327345113407 0.336383366502 + C 0.095776903135 0.411922527926 0.420804293825 + C 0.991240138965 0.331261436357 0.678452054271 + C 0.073277994293 0.413389274330 0.755614392204 + C 0.003408357656 0.668568429875 0.998096606999 + C 0.085612719137 0.761368384417 0.077579238763 + C 0.006512727174 0.669695301975 0.334641857631 + C 0.086492976023 0.749559173772 0.416693149108 + C 0.005430265603 0.668072058015 0.675711829089 + C 0.071663298307 0.773903659304 0.749949976940 + C 0.332122437676 0.005576156960 0.996595134902 + C 0.418868586798 0.098027695043 0.074032787266 + C 0.339859328326 0.000487925727 0.319375299681 + C 0.412569238009 0.080648612373 0.417276892341 + C 0.341362365920 0.979777203628 0.665416953650 + C 0.419520077325 0.076227823849 0.760529264696 + C 0.339110549619 0.332167470052 0.983685116915 + C 0.419368972074 0.413636354613 0.093905982251 + C 0.333865259622 0.327502769793 0.328536786256 + C 0.412818068463 0.427958990076 0.400475797253 + C 0.324019545761 0.321004970926 0.675450021412 + C 0.409831009496 0.418162464464 0.744115425223 + C 0.333913093743 0.669751903527 0.991428114750 + C 0.422219638204 0.737669798400 0.086789298379 + C 0.320643074541 0.688345969084 0.334754634305 + C 0.422527919686 0.740048711320 0.407740172401 + C 0.321949023420 0.682697574149 0.661362543679 + C 0.418719946109 0.752207568488 0.746401219006 + C 0.672143053382 0.000511888542 0.996748022415 + C 0.753150084619 0.093086823859 0.075410975719 + C 0.674009799442 0.992015356564 0.338241825527 + C 0.740581348540 0.084979854563 0.428114106434 + C 0.666214020761 0.012542243973 0.655781293811 + C 0.744712110497 0.079124280585 0.754212431000 + C 0.655942429232 0.344078489837 0.005781169741 + C 0.741615394246 0.414801347861 0.092569217595 + C 0.670225759531 0.339415829463 0.328723901820 + C 0.740163903559 0.419152432952 0.416236233966 + C 0.669274766782 0.333185929868 0.667640222675 + C 0.762170408347 0.394443401195 0.765620258675 + C 0.673953712006 0.665440629232 0.986682990190 + C 0.769415191651 0.737802702796 0.081593723962 + C 0.684183894186 0.659804005335 0.330435093994 + C 0.758197984050 0.739720132378 0.411138751231 + C 0.662163677798 0.664847295666 0.667112632604 + C 0.758205215279 0.742552033593 0.748562680259 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bf280c72c479d6274a0e83bf77b6ee54e1822056 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-100' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e1d33c673371b8bf7fd32fb32106a368d63ee518 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-100/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-100' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.994055671878 0.013081250315 0.009578481254 + C 0.088557754026 0.080565866004 0.071274907707 + C 0.998863124970 0.991499741405 0.351552155770 + C 0.094792493310 0.070868358799 0.418372176646 + C 0.990401315420 0.003512115022 0.652536949017 + C 0.092933778384 0.058846636697 0.759781100982 + C 0.992757008862 0.341934874173 0.010099131434 + C 0.081669892871 0.433606596320 0.091362429542 + C 0.000711451223 0.327345113407 0.336383366502 + C 0.095776903135 0.411922527926 0.420804293825 + C 0.991240138965 0.331261436357 0.678452054271 + C 0.073277994293 0.413389274330 0.755614392204 + C 0.003408357656 0.668568429875 0.998096606999 + C 0.085612719137 0.761368384417 0.077579238763 + C 0.006512727174 0.669695301975 0.334641857631 + C 0.086492976023 0.749559173772 0.416693149108 + C 0.005430265603 0.668072058015 0.675711829089 + C 0.071663298307 0.773903659304 0.749949976940 + C 0.332122437676 0.005576156960 0.996595134902 + C 0.418868586798 0.098027695043 0.074032787266 + C 0.339859328326 0.000487925727 0.319375299681 + C 0.412569238009 0.080648612373 0.417276892341 + C 0.341362365920 0.979777203628 0.665416953650 + C 0.419520077325 0.076227823849 0.760529264696 + C 0.339110549619 0.332167470052 0.983685116915 + C 0.419368972074 0.413636354613 0.093905982251 + C 0.333865259622 0.327502769793 0.328536786256 + C 0.412818068463 0.427958990076 0.400475797253 + C 0.324019545761 0.321004970926 0.675450021412 + C 0.409831009496 0.418162464464 0.744115425223 + C 0.333913093743 0.669751903527 0.991428114750 + C 0.422219638204 0.737669798400 0.086789298379 + C 0.320643074541 0.688345969084 0.334754634305 + C 0.422527919686 0.740048711320 0.407740172401 + C 0.321949023420 0.682697574149 0.661362543679 + C 0.418719946109 0.752207568488 0.746401219006 + C 0.672143053382 0.000511888542 0.996748022415 + C 0.753150084619 0.093086823859 0.075410975719 + C 0.674009799442 0.992015356564 0.338241825527 + C 0.740581348540 0.084979854563 0.428114106434 + C 0.666214020761 0.012542243973 0.655781293811 + C 0.744712110497 0.079124280585 0.754212431000 + C 0.655942429232 0.344078489837 0.005781169741 + C 0.741615394246 0.414801347861 0.092569217595 + C 0.670225759531 0.339415829463 0.328723901820 + C 0.740163903559 0.419152432952 0.416236233966 + C 0.669274766782 0.333185929868 0.667640222675 + C 0.762170408347 0.394443401195 0.765620258675 + C 0.673953712006 0.665440629232 0.986682990190 + C 0.769415191651 0.737802702796 0.081593723962 + C 0.684183894186 0.659804005335 0.330435093994 + C 0.758197984050 0.739720132378 0.411138751231 + C 0.662163677798 0.664847295666 0.667112632604 + C 0.758205215279 0.742552033593 0.748562680259 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..c30818ee62a9791692edfe4f958d0bf2491dc854 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 102, + "local_idx": 42, + "prefix": "diamond-zg-A1-102", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0465c8c3dc184982ec3183343361199974898605 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-102", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-102" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..da04d9ea626d98951c79bc369660339e1cb975d0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-102' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..51c82894a47a69522bc53f739d0cd899857a070e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-102/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-102' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.009176745819 0.991464240065 0.005978537673 + C 0.084993505294 0.074338568592 0.093871245150 + C 0.997266472895 0.991658189858 0.344128568651 + C 0.069659426384 0.101848513886 0.407178061244 + C 0.987240530034 0.994544293220 0.684365208342 + C 0.080634918742 0.088023542952 0.762124900155 + C 0.013435368313 0.331189917459 0.982611079103 + C 0.095375457843 0.400417302664 0.082041955469 + C 0.986983274752 0.332082742544 0.329050053548 + C 0.089083274538 0.437608519007 0.406660052917 + C 0.009132635963 0.322812437688 0.671580410667 + C 0.087819497446 0.394439897496 0.745716241073 + C 0.004471661430 0.662615482296 0.990256772173 + C 0.077320984156 0.757557712812 0.090987050873 + C 0.022974516880 0.621216234659 0.329944587409 + C 0.092011588280 0.743651731601 0.427303125798 + C 0.997362324410 0.667808817997 0.673502800266 + C 0.069539590396 0.752517029503 0.751796248157 + C 0.339220849811 0.002970009621 0.006547329831 + C 0.415489654861 0.072972975508 0.104087466666 + C 0.338932507077 0.008102747574 0.328222276926 + C 0.429580000478 0.081428086213 0.401296864744 + C 0.335779298243 0.008558418268 0.660879833833 + C 0.421358990807 0.074317132094 0.744009554507 + C 0.345092381065 0.343929228814 0.014916425922 + C 0.418898816769 0.422621488056 0.082587490302 + C 0.333622020322 0.341374033176 0.318654316793 + C 0.425991074521 0.422289008098 0.406139004406 + C 0.348211925204 0.341694916098 0.680860336387 + C 0.421716427114 0.431889027477 0.742483973860 + C 0.353765451183 0.673315788983 0.982132373006 + C 0.406931006203 0.746800580084 0.102623465606 + C 0.333295115907 0.664367995014 0.345593653718 + C 0.425291785275 0.741856102356 0.427337305592 + C 0.343002467246 0.674308964926 0.661013526958 + C 0.413875306530 0.738202721940 0.768567405091 + C 0.649423428986 0.028245193330 0.000776683283 + C 0.768034353272 0.079886750194 0.065670964372 + C 0.670815627310 0.995753386872 0.343836817922 + C 0.738310488093 0.095460567115 0.411536640849 + C 0.676401841310 0.008936435662 0.642813471245 + C 0.763564440091 0.073459092863 0.743312614297 + C 0.676217567477 0.339891465724 0.990906030156 + C 0.734200267986 0.406218558701 0.104273205567 + C 0.661319743766 0.349513579693 0.332870334897 + C 0.754552434701 0.416138658582 0.402856053406 + C 0.652107167939 0.334395870447 0.674501452582 + C 0.756285200234 0.420404153654 0.733018604836 + C 0.627619542540 0.667138809793 0.030871488589 + C 0.730761203157 0.769533255265 0.080243779800 + C 0.644440514062 0.665627266993 0.318292017272 + C 0.739667418843 0.752940663336 0.443886130837 + C 0.657080136975 0.657876155263 0.680632743595 + C 0.741009099810 0.756176598855 0.750498404660 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0089b6496f5e7d893f44cd4b5f66b96ba2af20f6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-106/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-106' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006168330820 0.985472473785 0.999940383911 + C 0.091236863684 0.079194529729 0.095872946320 + C 0.998272363997 0.011325721774 0.318090127597 + C 0.099274172894 0.072219747043 0.410450356122 + C 0.968972788780 0.012528221240 0.689411634113 + C 0.091775692993 0.076337324152 0.759125223486 + C 0.984342268689 0.334432756636 0.005069571656 + C 0.072543920077 0.403979035872 0.092947921287 + C 0.994307787134 0.329087161158 0.323516830173 + C 0.062388512171 0.426527056825 0.428243984230 + C 0.013175893375 0.353508380019 0.649691976631 + C 0.081852583589 0.433103191640 0.734407322928 + C 0.016914269395 0.671560804492 0.983869727583 + C 0.087900858198 0.757206588918 0.074369326079 + C 0.985898914019 0.683369342062 0.329025501406 + C 0.101770196000 0.744278330955 0.412137132760 + C 0.995325578848 0.669773447026 0.675258371779 + C 0.086506202564 0.737853781831 0.748175986499 + C 0.342636070736 0.992743876740 0.003905313740 + C 0.394727453526 0.096612940114 0.064144629345 + C 0.334658634221 0.979938069442 0.336783963128 + C 0.412221953620 0.079744931301 0.402350180807 + C 0.338747573424 0.991763804555 0.665829007974 + C 0.398549737552 0.111394605299 0.750780894233 + C 0.339624317201 0.335990615751 0.002232453143 + C 0.417759463417 0.422829841248 0.071738156513 + C 0.336151699683 0.330296461389 0.344622336536 + C 0.403489558945 0.420400900914 0.426225287874 + C 0.332036794913 0.330442383935 0.678350640061 + C 0.402245988721 0.422788130481 0.750844438564 + C 0.338188691764 0.679764274080 0.996784460312 + C 0.428033801712 0.764566535059 0.067769005457 + C 0.323526015192 0.682577295036 0.320020817148 + C 0.401821492940 0.776101794894 0.403531707922 + C 0.344115032853 0.647090884123 0.674808939315 + C 0.388312228188 0.744964189098 0.767469193633 + C 0.666265724227 0.004742958633 0.996252471181 + C 0.754403875148 0.066666969731 0.094559953669 + C 0.696294620084 0.992748910150 0.316305819253 + C 0.770731636502 0.107808365318 0.392826773078 + C 0.654097466047 0.001625621657 0.668399502925 + C 0.748796604263 0.082303095957 0.743597034420 + C 0.663619811310 0.320968952493 0.024581223027 + C 0.728594189155 0.432876093045 0.090608939767 + C 0.671842026125 0.307710976298 0.346041505599 + C 0.745195999033 0.421127311738 0.409987163359 + C 0.666291231568 0.332199160347 0.662898786372 + C 0.767436365827 0.419625008873 0.740119971261 + C 0.661173481435 0.663198592873 0.007218172479 + C 0.753498663303 0.736996475169 0.080385486813 + C 0.660832902724 0.662506863377 0.342202109670 + C 0.749727252157 0.763241666086 0.402198951052 + C 0.666918292550 0.671869845577 0.671701351833 + C 0.735204707472 0.744579029166 0.756370633921 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..7f54cc9c4294b44f9bb79a665e5d35a6aaf142f2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 110, + "local_idx": 50, + "prefix": "diamond-zg-A1-110", + "amplitude_ang": 0.08, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1b9d7a18029f6d249f150e044bd96e2946492498 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-110", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-110" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..305ed70ddba8e30178c59f3ec02eb98236c7f7ca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-110' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004544398551 0.993679604219 0.992881682679 + C 0.082943442132 0.064895279235 0.093831214007 + C 0.028167894626 0.007334388277 0.324454811850 + C 0.050412617902 0.083497050734 0.421426060095 + C 0.002307300369 0.999070897495 0.667094244446 + C 0.060455097345 0.080065949898 0.753652054461 + C 0.999694428785 0.323991977544 0.987687893610 + C 0.088402841879 0.419615837951 0.069765108606 + C 0.990819869402 0.356688377902 0.315984747124 + C 0.075706876991 0.412487878837 0.418743179153 + C 0.991009059292 0.328288665555 0.681004144043 + C 0.082319256175 0.407867870068 0.754749634654 + C 0.994142552888 0.678638962428 0.992452343547 + C 0.076647922930 0.732829744139 0.101294255019 + C 0.996983219910 0.672963078669 0.323260656431 + C 0.081347845199 0.760645234345 0.387059256114 + C 0.018933934363 0.680117454019 0.648003533632 + C 0.070561228873 0.766297487081 0.740699260007 + C 0.321230064769 0.013094055941 0.988458243004 + C 0.420884946253 0.061879335504 0.090377337189 + C 0.364502807202 0.993650138270 0.321649138257 + C 0.423499621320 0.075677269129 0.408997292417 + C 0.333505694346 0.017765373313 0.643739946394 + C 0.389608372437 0.106528615572 0.742514922696 + C 0.319014178470 0.365687629276 0.981048764558 + C 0.413577102334 0.419903800716 0.104104266399 + C 0.332702612726 0.323151460025 0.332053314777 + C 0.424161238433 0.428382929507 0.402880988725 + C 0.319527452065 0.320189008507 0.668683995923 + C 0.398545507320 0.436946017341 0.737765397945 + C 0.326582148757 0.674246689878 0.996853722697 + C 0.433695964101 0.745182012244 0.066325918168 + C 0.332769685985 0.651823967881 0.370385767481 + C 0.411588972298 0.744960662569 0.423422120947 + C 0.345621845315 0.670143681867 0.661246021109 + C 0.433889939432 0.743622244597 0.728522629961 + C 0.668094091415 0.990953656374 0.994326799951 + C 0.734734110907 0.082865165489 0.103938424432 + C 0.672287558769 0.002443585510 0.334342552054 + C 0.761820322881 0.090279978445 0.395680285022 + C 0.679367210971 0.988685569370 0.661766531876 + C 0.754475755799 0.082743001074 0.746807994106 + C 0.661693322244 0.371872505482 0.970467385222 + C 0.752836660672 0.413567422079 0.081903190403 + C 0.669898455681 0.340941376607 0.316920633092 + C 0.737332247840 0.432967188158 0.403133122217 + C 0.677507122058 0.336324573077 0.651487624655 + C 0.773909806458 0.401842938843 0.747108495187 + C 0.674600153506 0.669081858930 0.007274072773 + C 0.750065757452 0.746975407176 0.098739897129 + C 0.673571830981 0.679048379273 0.312341816085 + C 0.766217409175 0.716315349981 0.432151903725 + C 0.697498473372 0.659879139033 0.636944800354 + C 0.749906533136 0.741347311332 0.749398733373 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7fc13187afb69eea5ca44c3ae32a1c38e49169ea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-110' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a855dd92c23e6c0849d3594a69c9d80580931f63 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-110/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-110' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004544398551 0.993679604219 0.992881682679 + C 0.082943442132 0.064895279235 0.093831214007 + C 0.028167894626 0.007334388277 0.324454811850 + C 0.050412617902 0.083497050734 0.421426060095 + C 0.002307300369 0.999070897495 0.667094244446 + C 0.060455097345 0.080065949898 0.753652054461 + C 0.999694428785 0.323991977544 0.987687893610 + C 0.088402841879 0.419615837951 0.069765108606 + C 0.990819869402 0.356688377902 0.315984747124 + C 0.075706876991 0.412487878837 0.418743179153 + C 0.991009059292 0.328288665555 0.681004144043 + C 0.082319256175 0.407867870068 0.754749634654 + C 0.994142552888 0.678638962428 0.992452343547 + C 0.076647922930 0.732829744139 0.101294255019 + C 0.996983219910 0.672963078669 0.323260656431 + C 0.081347845199 0.760645234345 0.387059256114 + C 0.018933934363 0.680117454019 0.648003533632 + C 0.070561228873 0.766297487081 0.740699260007 + C 0.321230064769 0.013094055941 0.988458243004 + C 0.420884946253 0.061879335504 0.090377337189 + C 0.364502807202 0.993650138270 0.321649138257 + C 0.423499621320 0.075677269129 0.408997292417 + C 0.333505694346 0.017765373313 0.643739946394 + C 0.389608372437 0.106528615572 0.742514922696 + C 0.319014178470 0.365687629276 0.981048764558 + C 0.413577102334 0.419903800716 0.104104266399 + C 0.332702612726 0.323151460025 0.332053314777 + C 0.424161238433 0.428382929507 0.402880988725 + C 0.319527452065 0.320189008507 0.668683995923 + C 0.398545507320 0.436946017341 0.737765397945 + C 0.326582148757 0.674246689878 0.996853722697 + C 0.433695964101 0.745182012244 0.066325918168 + C 0.332769685985 0.651823967881 0.370385767481 + C 0.411588972298 0.744960662569 0.423422120947 + C 0.345621845315 0.670143681867 0.661246021109 + C 0.433889939432 0.743622244597 0.728522629961 + C 0.668094091415 0.990953656374 0.994326799951 + C 0.734734110907 0.082865165489 0.103938424432 + C 0.672287558769 0.002443585510 0.334342552054 + C 0.761820322881 0.090279978445 0.395680285022 + C 0.679367210971 0.988685569370 0.661766531876 + C 0.754475755799 0.082743001074 0.746807994106 + C 0.661693322244 0.371872505482 0.970467385222 + C 0.752836660672 0.413567422079 0.081903190403 + C 0.669898455681 0.340941376607 0.316920633092 + C 0.737332247840 0.432967188158 0.403133122217 + C 0.677507122058 0.336324573077 0.651487624655 + C 0.773909806458 0.401842938843 0.747108495187 + C 0.674600153506 0.669081858930 0.007274072773 + C 0.750065757452 0.746975407176 0.098739897129 + C 0.673571830981 0.679048379273 0.312341816085 + C 0.766217409175 0.716315349981 0.432151903725 + C 0.697498473372 0.659879139033 0.636944800354 + C 0.749906533136 0.741347311332 0.749398733373 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f7a55aac988a240ec9efa1a820e7fe6eef241af5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/meta.json @@ -0,0 +1,15 @@ +{ + "idx": 119, + "local_idx": 59, + "prefix": "diamond-zg-A1-119", + "amplitude_ang": 0.12, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.5473290000000004, + "seed": 1042, + "clean_axis": "more_same_distribution_data" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c50117cf015cd6f2e2bf232d0edb6874881396ad --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a1_clean", + "frame_id": "disp-119", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A1_clean/data/disp-119" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..19d09e3b88e42ae21277de34e1654038006632fb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A1-119' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995255390688 0.005846034746 0.026893702265 + C 0.113113629816 0.052612801415 0.072516554125 + C 0.003495591284 0.020103428956 0.302815102238 + C 0.100017705233 0.111039073643 0.419899338930 + C 0.000353487586 0.041791225783 0.659540100087 + C 0.094192400886 0.062841312568 0.738004391475 + C 0.013662398482 0.332456593732 0.991861143670 + C 0.098234907247 0.408875315838 0.084260036227 + C 0.038891119882 0.322868093803 0.276050958611 + C 0.093218074712 0.395768844886 0.424316651925 + C 0.005731016643 0.349046451282 0.669213961770 + C 0.089931814766 0.394801671786 0.725640717019 + C 0.987237230422 0.675119267316 0.972684801824 + C 0.046695036164 0.771940776278 0.108488257126 + C 0.022419185770 0.694599945514 0.322013221847 + C 0.082489021457 0.743466450441 0.422403070884 + C 0.023255668758 0.626206709580 0.685636377073 + C 0.099512385128 0.732244502197 0.748881337544 + C 0.340683902050 0.996737866729 0.016158524224 + C 0.419956721167 0.061189472824 0.089643492323 + C 0.320342707943 0.009285702672 0.310666783012 + C 0.429744079675 0.099573121139 0.406913245742 + C 0.358231648671 0.964160381767 0.689745008658 + C 0.439042885941 0.081820814288 0.749748153766 + C 0.319554798191 0.346457739687 0.014205284144 + C 0.408288088954 0.433752989707 0.063438159530 + C 0.328130000222 0.307219217245 0.337828017334 + C 0.410039945440 0.429563059509 0.423056956661 + C 0.367797612244 0.339476638146 0.623691099707 + C 0.392360996596 0.410809118020 0.766503636191 + C 0.346805870257 0.672063978743 0.006449509824 + C 0.459120097510 0.717421674382 0.096746862461 + C 0.354376551637 0.685497817730 0.308493877296 + C 0.411445943502 0.771517156769 0.435105211196 + C 0.351064240931 0.639584247171 0.655897950715 + C 0.425147749994 0.734395893365 0.716795588716 + C 0.685734066189 0.976710677003 0.027904295388 + C 0.756950710901 0.064720369068 0.095799093266 + C 0.663918618427 0.007308569168 0.324029287285 + C 0.758982936671 0.073486074300 0.378487181388 + C 0.681048613535 0.999282173632 0.644485066423 + C 0.750127170289 0.100755527742 0.734886947746 + C 0.698040164861 0.336736124790 0.980939105658 + C 0.750963627322 0.402696183418 0.087624093036 + C 0.673780044048 0.315188028114 0.352668804950 + C 0.762932906801 0.398075064183 0.420115261456 + C 0.698901907416 0.328505131660 0.633518349075 + C 0.753974652507 0.421238213933 0.745861985200 + C 0.649495860432 0.664734122342 0.008013414404 + C 0.712896596277 0.772645658141 0.123699235677 + C 0.658664170764 0.634656400011 0.357648619614 + C 0.766866231426 0.749343896620 0.430686146858 + C 0.699895392222 0.671167310824 0.653315963504 + C 0.750881448959 0.730383498438 0.747569524278 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..580c41d54a862027153cf7525b3bf511f3c13b5e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A1-119' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fd48495d743985f011038611ec528db0c60f699a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a1_clean/disp-119/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A1-119' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 0.0000000000 5.3209935000 5.3209935000 + 5.3209935000 0.0000000000 5.3209935000 + 5.3209935000 5.3209935000 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995255390688 0.005846034746 0.026893702265 + C 0.113113629816 0.052612801415 0.072516554125 + C 0.003495591284 0.020103428956 0.302815102238 + C 0.100017705233 0.111039073643 0.419899338930 + C 0.000353487586 0.041791225783 0.659540100087 + C 0.094192400886 0.062841312568 0.738004391475 + C 0.013662398482 0.332456593732 0.991861143670 + C 0.098234907247 0.408875315838 0.084260036227 + C 0.038891119882 0.322868093803 0.276050958611 + C 0.093218074712 0.395768844886 0.424316651925 + C 0.005731016643 0.349046451282 0.669213961770 + C 0.089931814766 0.394801671786 0.725640717019 + C 0.987237230422 0.675119267316 0.972684801824 + C 0.046695036164 0.771940776278 0.108488257126 + C 0.022419185770 0.694599945514 0.322013221847 + C 0.082489021457 0.743466450441 0.422403070884 + C 0.023255668758 0.626206709580 0.685636377073 + C 0.099512385128 0.732244502197 0.748881337544 + C 0.340683902050 0.996737866729 0.016158524224 + C 0.419956721167 0.061189472824 0.089643492323 + C 0.320342707943 0.009285702672 0.310666783012 + C 0.429744079675 0.099573121139 0.406913245742 + C 0.358231648671 0.964160381767 0.689745008658 + C 0.439042885941 0.081820814288 0.749748153766 + C 0.319554798191 0.346457739687 0.014205284144 + C 0.408288088954 0.433752989707 0.063438159530 + C 0.328130000222 0.307219217245 0.337828017334 + C 0.410039945440 0.429563059509 0.423056956661 + C 0.367797612244 0.339476638146 0.623691099707 + C 0.392360996596 0.410809118020 0.766503636191 + C 0.346805870257 0.672063978743 0.006449509824 + C 0.459120097510 0.717421674382 0.096746862461 + C 0.354376551637 0.685497817730 0.308493877296 + C 0.411445943502 0.771517156769 0.435105211196 + C 0.351064240931 0.639584247171 0.655897950715 + C 0.425147749994 0.734395893365 0.716795588716 + C 0.685734066189 0.976710677003 0.027904295388 + C 0.756950710901 0.064720369068 0.095799093266 + C 0.663918618427 0.007308569168 0.324029287285 + C 0.758982936671 0.073486074300 0.378487181388 + C 0.681048613535 0.999282173632 0.644485066423 + C 0.750127170289 0.100755527742 0.734886947746 + C 0.698040164861 0.336736124790 0.980939105658 + C 0.750963627322 0.402696183418 0.087624093036 + C 0.673780044048 0.315188028114 0.352668804950 + C 0.762932906801 0.398075064183 0.420115261456 + C 0.698901907416 0.328505131660 0.633518349075 + C 0.753974652507 0.421238213933 0.745861985200 + C 0.649495860432 0.664734122342 0.008013414404 + C 0.712896596277 0.772645658141 0.123699235677 + C 0.658664170764 0.634656400011 0.357648619614 + C 0.766866231426 0.749343896620 0.430686146858 + C 0.699895392222 0.671167310824 0.653315963504 + C 0.750881448959 0.730383498438 0.747569524278 + +K_POINTS automatic +2 2 2 0 0 0