diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f58a6bc0c6f057b58cc4b34cb86d597a4b17b1f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_001_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_001_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..44cb385d0ed6388e7325c3ad696042b86026b4c2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p001' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ea4d65ee10337f6a2fc43a5c2994d5666983e043 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p001' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001129196975 -0.001629771530 -0.000695807760 + C 0.062389305360 0.062348830038 0.062307673950 + C -0.002561537195 0.001731496998 0.250221289946 + C 0.064269561466 0.062830505045 0.310352130756 + C -0.001412243526 0.000770611883 0.500776236383 + C 0.063834050332 0.061800755397 0.562400747390 + C -0.001211230255 0.001454139205 0.749950304851 + C 0.063691029733 0.063611817982 0.810898397285 + C 0.000019373951 0.248613529774 -0.001477284946 + C 0.062654321624 0.314100251449 0.061648452283 + C -0.000061681347 0.249904077829 0.250481871004 + C 0.061236909857 0.314484949117 0.311533783764 + C 0.001983975091 0.251695916316 0.499848376943 + C 0.062551310278 0.313012180351 0.562333090074 + C 0.000124313509 0.251378247353 0.749600641404 + C 0.062348321013 0.313064955213 0.814139640659 + C 0.000863029172 0.499336658192 0.000102120601 + C 0.062193312624 0.562661718492 0.063669534356 + C 0.001227374447 0.499977468010 0.249065036677 + C 0.064150118294 0.562951471846 0.311158854690 + C -0.003050224328 0.498088248891 0.501516173992 + C 0.064598094176 0.560956539750 0.561630128595 + C 0.002287806353 0.499703186656 0.748109632112 + C 0.061621092627 0.563185978189 0.811718409581 + C -0.000147985743 0.751132534021 -0.001880572482 + C 0.062780450204 0.813106559410 0.061829838867 + C -0.000237745567 0.750955099316 0.249576050386 + C 0.060350622879 0.815896439630 0.313678463109 + C -0.001045364706 0.750498313302 0.500199380226 + C 0.062960471562 0.812113345765 0.560826070449 + C -0.001291303236 0.750219289336 0.748643237748 + C 0.061582648526 0.813650535984 0.812148345974 + C 0.249694060664 0.001213496177 -0.000148303376 + C 0.312103712033 0.063892229438 0.061975776996 + C 0.249289804200 0.001268525006 0.248510185446 + C 0.314358369211 0.062149686808 0.311535101477 + C 0.252205738348 -0.001904023978 0.500396072035 + C 0.312134596102 0.062912269216 0.562059408079 + C 0.249255869383 -0.000334521106 0.749642420874 + C 0.313747187982 0.063064230928 0.812721268242 + C 0.249422024425 0.248206851492 0.000802677468 + C 0.312390822068 0.314879219669 0.061984419154 + C 0.250211092296 0.249994076478 0.249011256651 + C 0.311071038382 0.311838069889 0.312346385430 + C 0.252170181269 0.247062848089 0.501985062397 + C 0.313581966336 0.312994275489 0.562730756408 + C 0.246971279154 0.250012737192 0.752700705816 + C 0.313849147733 0.312851335167 0.812283138089 + C 0.248946304168 0.499466201398 0.002309474192 + C 0.312319404254 0.563644004110 0.061517300042 + C 0.249463185887 0.500441421837 0.249229484449 + C 0.312360401882 0.561998529022 0.312882072645 + C 0.250360544366 0.500808667007 0.500740731680 + C 0.312340779242 0.561828110261 0.563454648705 + C 0.249166905765 0.501141990647 0.749496166851 + C 0.312198203869 0.562522694689 0.811749664869 + C 0.250254276448 0.749336446295 0.000793970310 + C 0.310803660815 0.810520268955 0.062670289072 + C 0.250687230819 0.749020426084 0.250453331738 + C 0.311240297118 0.813147823542 0.313488422456 + C 0.252219869784 0.748465677853 0.499569205267 + C 0.311117530449 0.811684746677 0.562567954454 + C 0.249497456486 0.751705786354 0.748740346698 + C 0.313279796901 0.812633201964 0.811203268801 + C 0.498971491509 0.001385251789 -0.000015568175 + C 0.561754885534 0.062391690364 0.062242029037 + C 0.501074035937 -0.000775694416 0.248348028293 + C 0.559812286563 0.064031619168 0.313476508383 + C 0.499868060611 -0.000538544140 0.499267560365 + C 0.563773139217 0.061516433110 0.560178575304 + C 0.500919489806 -0.002171021629 0.749497591097 + C 0.562467066617 0.064113994908 0.811091085552 + C 0.499023620456 0.250173000231 -0.001196068319 + C 0.562500535749 0.314076046730 0.061224209383 + C 0.499661241243 0.250138462680 0.250972581787 + C 0.562107916009 0.310387286397 0.313065583201 + C 0.499250821662 0.251194518248 0.501423293752 + C 0.562546378918 0.312318858755 0.563000144121 + C 0.500027420282 0.251925547353 0.748356183439 + C 0.564173981674 0.312724471838 0.811070232822 + C 0.498202891552 0.501243627552 -0.000489468069 + C 0.563282411533 0.562186663722 0.062087800452 + C 0.499283035919 0.498538700834 0.252524566311 + C 0.561047167216 0.563405987631 0.312268144486 + C 0.499090921549 0.497558461248 0.502088115122 + C 0.562893653501 0.563251903691 0.563418506494 + C 0.499379542843 0.500028318469 0.751562806519 + C 0.561958403600 0.563009358034 0.811929227303 + C 0.498883571427 0.748685534736 0.001810990287 + C 0.562954351616 0.813111971580 0.061852155744 + C 0.501025272261 0.748117359753 0.251096302588 + C 0.561353976549 0.813566036304 0.313147069256 + C 0.499148182448 0.748317345517 0.501397484610 + C 0.562652068881 0.812818121420 0.562765198309 + C 0.497452229811 0.751975634356 0.751298393568 + C 0.561815964639 0.813383908065 0.812635842172 + C 0.749644161267 0.000253902403 0.000194716970 + C 0.809937376868 0.062794789690 0.064271731757 + C 0.747858445514 -0.000144131605 0.249984690683 + C 0.812154921633 0.065701319161 0.311685554151 + C 0.750332314738 -0.000027350242 0.501222822878 + C 0.812166042158 0.062092377522 0.563179577411 + C 0.749281250802 0.002486391187 0.748853014694 + C 0.813092261318 0.063176744407 0.809077189751 + C 0.750026813597 0.249271445600 -0.000121618789 + C 0.812194545325 0.313147906691 0.061784278427 + C 0.749447129969 0.250498353868 0.251035369508 + C 0.813631536311 0.310796731175 0.313672424699 + C 0.750494932609 0.249970386525 0.500262466553 + C 0.814708678090 0.310985563960 0.562639525295 + C 0.750647717368 0.250951436014 0.748266358065 + C 0.813953772325 0.310749715021 0.812236270630 + C 0.749197811910 0.498747044876 0.001797194167 + C 0.812160780412 0.561369672665 0.061958668348 + C 0.749916364339 0.501492529279 0.250092449207 + C 0.812959572789 0.561544871540 0.311816304727 + C 0.749458538267 0.500215824961 0.501181974669 + C 0.812051209650 0.563287034543 0.562516437777 + C 0.751033605190 0.499272452009 0.750250542914 + C 0.813649746317 0.563791716863 0.811495808425 + C 0.748873058790 0.750553368472 -0.000258207505 + C 0.812238317363 0.811857058580 0.060573784405 + C 0.749525728845 0.750315749978 0.248771073560 + C 0.811976843442 0.812032296532 0.312276065890 + C 0.749832031082 0.752145008760 0.499821106732 + C 0.815159241058 0.811859232698 0.559973132780 + C 0.750213072302 0.750257486122 0.748434219152 + C 0.812599253215 0.812515519124 0.811937528704 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5f2c87cb90d9986d4aa3fdb9c529f8b49a0b7442 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_002_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_002_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f7b1cbe1992404c29b754f6b659d7f8d722e9ce2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p002' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ca4e62a27048335d94b83c6f3caf095e5bb7f813 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p002' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000241617083 0.001118623792 -0.001483275347 + C 0.061644745523 0.061575501337 0.063590362202 + C -0.000505078549 0.000448490753 0.250176180651 + C 0.062443961926 0.062765646123 0.312867388012 + C -0.000581284563 0.002486071481 0.498481774862 + C 0.061234505608 0.062503120082 0.564171443605 + C 0.000241196188 -0.000959827826 0.750011082964 + C 0.064662440745 0.062987353447 0.812215648565 + C 0.000686348381 0.249654187339 -0.000931265684 + C 0.061506497034 0.314420912071 0.061693324358 + C 0.002034422792 0.248294443668 0.252462991245 + C 0.061123591548 0.313264909731 0.314218740312 + C 0.001657344234 0.249554630177 0.500946552406 + C 0.063516167211 0.313066644087 0.561376681086 + C -0.000912802161 0.250072904290 0.751140955730 + C 0.063273075744 0.312744871466 0.813144829676 + C -0.000741128428 0.499811432477 -0.001405092003 + C 0.061212752011 0.561488568500 0.063697057766 + C -0.000804832437 0.500586228100 0.248890734172 + C 0.062681883005 0.562623885109 0.310840552349 + C -0.001953830363 0.501132672969 0.500298410779 + C 0.062339212391 0.563023825428 0.561613518116 + C -0.000378415408 0.500379848061 0.748962004710 + C 0.063053410974 0.561585173283 0.813361301327 + C 0.000933753004 0.749441510349 0.000511037410 + C 0.063333011389 0.810703310061 0.062786875597 + C 0.002816567057 0.748429014047 0.250440946085 + C 0.061896242466 0.812672585468 0.310247158659 + C -0.000233935751 0.751433520033 0.498500171353 + C 0.062516796391 0.811560903102 0.563192937134 + C -0.000131641104 0.748830352958 0.749299706207 + C 0.062094438160 0.811885027492 0.813410264143 + C 0.249116304899 0.000743973323 0.001224316340 + C 0.313613490683 0.065834491407 0.060606131959 + C 0.251012190109 -0.001110506414 0.249917837908 + C 0.312816446622 0.062908069150 0.311975492055 + C 0.249949428184 0.000567995189 0.501546574054 + C 0.316672792541 0.061762408071 0.562193100906 + C 0.248955573100 0.001347723136 0.750032930828 + C 0.312639176271 0.062386205906 0.812187311003 + C 0.249898040857 0.250748537259 -0.000685771021 + C 0.313369394826 0.311031445427 0.062452182975 + C 0.251617228560 0.249344914879 0.249518228634 + C 0.313523277193 0.310241776857 0.312446789268 + C 0.251412160615 0.248269645206 0.499552447722 + C 0.312710868237 0.310856864495 0.563148355614 + C 0.248562768378 0.249949888343 0.751829174062 + C 0.313758918972 0.312890074138 0.811806841383 + C 0.250404583459 0.499678884960 0.000751792268 + C 0.312860810607 0.564094840608 0.060264521504 + C 0.251742976024 0.499172015393 0.250364319977 + C 0.312186976150 0.563120125662 0.310660376082 + C 0.250085566863 0.500164765054 0.501360475222 + C 0.312190641959 0.559088920462 0.565943108050 + C 0.250634063291 0.499368486721 0.750307312625 + C 0.311343783918 0.563093202289 0.813402012018 + C 0.250116239147 0.747850231397 -0.000001175307 + C 0.315704329770 0.811375679347 0.060735057027 + C 0.252119174142 0.749552765321 0.249493065858 + C 0.313518902019 0.810848144304 0.312538159199 + C 0.250751438001 0.751153968791 0.500756778763 + C 0.313522142102 0.810518443622 0.563011032557 + C 0.249881877510 0.751759073175 0.748880311500 + C 0.311763994383 0.813558584697 0.813059079759 + C 0.500957777516 -0.001844481534 0.002178116721 + C 0.563381580693 0.061203864922 0.060965632265 + C 0.502053008690 -0.002059784130 0.249597387255 + C 0.561086284252 0.063652170764 0.312263611693 + C 0.499784368385 -0.002837274147 0.502447698636 + C 0.562076665193 0.061586726095 0.562679908711 + C 0.498612796386 0.000323182424 0.750438664375 + C 0.561572063161 0.063593448937 0.811747028448 + C 0.499623615064 0.250830454071 -0.000353373717 + C 0.561731191608 0.311824342981 0.062831834121 + C 0.502036788148 0.249702000725 0.250177948935 + C 0.562607982648 0.314737700148 0.309555256916 + C 0.499021650803 0.249426614950 0.500411896677 + C 0.564322527917 0.311029859416 0.562332017888 + C 0.499145130577 0.251985015276 0.751269128426 + C 0.563544935639 0.311476812528 0.812108523748 + C 0.500358698776 0.500974700502 0.000249080792 + C 0.563970751546 0.564927103509 0.061293961464 + C 0.500300010988 0.500760780610 0.249331699725 + C 0.560809823117 0.563793455785 0.313264912715 + C 0.501067600877 0.497301227924 0.499293970848 + C 0.562811021401 0.562766732330 0.561567561441 + C 0.499578667887 0.499433898949 0.750621354083 + C 0.563493905080 0.562923205198 0.810970500959 + C 0.500939534787 0.750133232657 -0.000965170832 + C 0.562744472204 0.810582594494 0.064296204408 + C 0.501028244417 0.749610879482 0.249546369149 + C 0.562871262439 0.810761963737 0.312412189114 + C 0.501036286162 0.748637986740 0.498754139216 + C 0.563478651992 0.810183751748 0.562699120173 + C 0.499561332696 0.751849783815 0.750273817642 + C 0.564420488686 0.811733862873 0.810870969958 + C 0.749318214531 -0.000285049199 0.001675404317 + C 0.812023174823 0.060799284021 0.061947046224 + C 0.748864311362 0.001604715033 0.247957308323 + C 0.814113490528 0.062178241518 0.310732354575 + C 0.751014607709 0.000320048171 0.498713003046 + C 0.813975311984 0.063163647341 0.564208523733 + C 0.750110543854 0.000598854102 0.748749427051 + C 0.814432026359 0.060528476011 0.813696679645 + C 0.750021514141 0.250472414709 0.000639707892 + C 0.812049428017 0.314128312398 0.063209255077 + C 0.749271856607 0.251128736124 0.251693986948 + C 0.811837978298 0.313738769675 0.312781913441 + C 0.750972120926 0.251213649210 0.498418248250 + C 0.813033314996 0.311707213127 0.562541557612 + C 0.751126370979 0.249937415265 0.751191726837 + C 0.813612219210 0.311235783785 0.812830760432 + C 0.749535008980 0.500325897844 0.001293042805 + C 0.813356849306 0.563315750456 0.062070129976 + C 0.749135908962 0.498907768783 0.252324323008 + C 0.812747107338 0.561513701558 0.311942930337 + C 0.748578883345 0.497284816932 0.502910713813 + C 0.812603192373 0.561350428167 0.563951395128 + C 0.749602333820 0.500202392365 0.750614695629 + C 0.812812306738 0.563426872709 0.812014031546 + C 0.749221184890 0.752031131360 0.000587620973 + C 0.812716164706 0.812677901355 0.061295176710 + C 0.750378782780 0.748089178290 0.251832228591 + C 0.811982543919 0.812386195584 0.314206744393 + C 0.749301332392 0.750842666980 0.499356649565 + C 0.810558808509 0.812338492638 0.563425415563 + C 0.748841666442 0.750402895244 0.751311767252 + C 0.812309742661 0.811023564954 0.813885258946 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..eff7b120cb183884c33e6dba9c70aa642f720ad5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_003_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_003_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..989afd0ed56ec15a16679f4563cc23b9441aa55e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p003' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ecdf4e7f4d5979c8fb08293d87e8c833c59cb96c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p003' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001211522887 -0.000410976627 0.001275326706 + C 0.063440638928 0.060517702455 0.062836267017 + C -0.000417975212 -0.001566008648 0.251715414374 + C 0.062854200992 0.062530574562 0.312185340374 + C -0.001876889383 0.000339180483 0.501212331341 + C 0.061041383496 0.062181401609 0.562327922365 + C 0.000305818731 0.000550474672 0.748505040994 + C 0.061899844676 0.062600651651 0.812626544217 + C 0.000401012361 0.248669799423 0.001311608903 + C 0.060924042475 0.313180765844 0.061709704019 + C -0.001297963282 0.250584048041 0.251262863636 + C 0.061034724454 0.314283446277 0.309831396621 + C 0.001581340085 0.249920533844 0.498639034803 + C 0.064118713064 0.314042712985 0.561792584356 + C 0.000037840033 0.247933515087 0.751741689219 + C 0.062651223413 0.311992360453 0.812491050973 + C -0.001300147583 0.497050235511 0.001510902414 + C 0.061076101561 0.565706756373 0.061939221997 + C 0.000162783238 0.498668487339 0.250207666874 + C 0.063176022063 0.563287592365 0.309862267792 + C -0.001404266744 0.500427040519 0.500202717218 + C 0.063724152468 0.562364571812 0.562137791022 + C 0.000202257962 0.499891945605 0.750729277725 + C 0.061199965178 0.563842358151 0.812998570948 + C 0.001372499011 0.749129573868 -0.000364103373 + C 0.060450487153 0.813399542940 0.063749391699 + C -0.001387406048 0.748483327106 0.249725340719 + C 0.063326648285 0.812259055553 0.312732106806 + C -0.000835758574 0.748401097659 0.501088924114 + C 0.064216188879 0.812188415212 0.562713677289 + C -0.000601546532 0.751216046044 0.749083643414 + C 0.060076545245 0.814496427108 0.814047752152 + C 0.249042386973 -0.000121600033 -0.000195150812 + C 0.311109090082 0.063187706978 0.063149607757 + C 0.250191203529 0.001510696156 0.249345211308 + C 0.313762004135 0.061650900642 0.311487453759 + C 0.250097275478 -0.000440096026 0.500601442485 + C 0.311828107905 0.064211162693 0.562162865993 + C 0.250096893023 0.000229267652 0.749797607223 + C 0.313092208095 0.062084680714 0.812950164460 + C 0.249086192613 0.249526623099 0.001942525619 + C 0.313013440220 0.312694253051 0.059833556577 + C 0.249655051337 0.250116100327 0.250742424700 + C 0.314630812561 0.311630710917 0.310984603892 + C 0.249662362822 0.250219901432 0.499659597853 + C 0.314045550397 0.313966824895 0.561481576378 + C 0.248419450246 0.249180227101 0.752003814665 + C 0.314720137080 0.313678060336 0.810936704519 + C 0.248072331753 0.499101862439 0.001900463340 + C 0.311722722237 0.562124436311 0.064646887732 + C 0.249357775785 0.497665873338 0.251926487590 + C 0.313115535682 0.562419476355 0.310863821597 + C 0.249847573296 0.499828568386 0.499386035557 + C 0.313207219794 0.561718424513 0.563348214112 + C 0.251331179528 0.499513323538 0.750521903024 + C 0.313315618432 0.562160414746 0.811663533227 + C 0.250546718113 0.752112974183 -0.000769745038 + C 0.311021370062 0.810957016673 0.063008032789 + C 0.252227018025 0.749893675390 0.247421940628 + C 0.312736565637 0.812925090538 0.312350650009 + C 0.249714893763 0.750127494785 0.500989516269 + C 0.311905426386 0.813876635931 0.562810562665 + C 0.249527193695 0.748629687135 0.751109047354 + C 0.313939584736 0.810681361719 0.813610925454 + C 0.499244075649 -0.002052264102 0.000766663603 + C 0.563468159504 0.062457395731 0.061947499714 + C 0.498391951508 0.000096831200 0.251664993230 + C 0.563857636071 0.061403072315 0.313982830955 + C 0.500380152050 0.000105609210 0.499346103131 + C 0.561448785774 0.064904963612 0.561815825753 + C 0.498420537343 -0.001015525959 0.750944259566 + C 0.562007496140 0.061184139408 0.813501647605 + C 0.500266057015 0.250335274036 -0.000263572070 + C 0.561451176926 0.313170004935 0.061520472449 + C 0.501144346302 0.247066650771 0.251162805604 + C 0.562179695569 0.313263947744 0.311783214654 + C 0.497966056189 0.251089963970 0.501534883900 + C 0.561406019873 0.312377221985 0.562054300312 + C 0.499723446722 0.250177625273 0.749128083604 + C 0.561833103978 0.312810290283 0.811556940961 + C 0.498869237046 0.500526780250 0.000313831659 + C 0.563791988586 0.562253170188 0.061796360553 + C 0.500607881298 0.499694819350 0.248287497247 + C 0.562386462413 0.561967867984 0.315377990347 + C 0.500602313576 0.499597040469 0.500494545675 + C 0.561603834180 0.562276223090 0.562495218766 + C 0.498530869622 0.502000415394 0.750856484896 + C 0.564592247838 0.564427505206 0.810884967330 + C 0.499349329457 0.750589155024 -0.001482845326 + C 0.562445073175 0.810529205798 0.065667464470 + C 0.498509515760 0.751238343247 0.250351835999 + C 0.561355448071 0.811800938875 0.313318178504 + C 0.501018293446 0.750087223289 0.498052537876 + C 0.564531642586 0.809663772240 0.564260890086 + C 0.499512001252 0.748957874455 0.753102824236 + C 0.563141937423 0.813337028833 0.813207095462 + C 0.751096885016 -0.001523972083 0.001585491775 + C 0.810565036694 0.064264451632 0.063993053478 + C 0.751485369975 -0.002189907454 0.248807550314 + C 0.813327467155 0.060877152759 0.313670024462 + C 0.749982594354 0.000195472488 0.500423544058 + C 0.812128043519 0.062442219283 0.563055327908 + C 0.748864297122 0.000651629701 0.750847088826 + C 0.812436498247 0.063466368016 0.810953471474 + C 0.749987023113 0.248853552277 -0.000372826343 + C 0.813443427697 0.309734989193 0.064097800760 + C 0.749268142105 0.248567083478 0.250916258226 + C 0.813984731353 0.311232543043 0.310845565424 + C 0.748672838461 0.251605326555 0.500885672757 + C 0.811447816223 0.311983570932 0.563479669363 + C 0.750615809946 0.249388816403 0.749351757872 + C 0.813482848670 0.311581593223 0.811345278704 + C 0.750955908080 0.501053621619 -0.000239674960 + C 0.812442251613 0.563702320926 0.062351859055 + C 0.750608500383 0.499571291108 0.249555486194 + C 0.811554126121 0.563058146218 0.314413863408 + C 0.749411944767 0.501591040988 0.500506184083 + C 0.812756495786 0.561155627650 0.563353342363 + C 0.751875642852 0.497951852386 0.748984764998 + C 0.812248613598 0.562147318728 0.811362399526 + C 0.752290753970 0.748313781224 0.000195734253 + C 0.812028927310 0.811039273674 0.061577973939 + C 0.749819223752 0.752005962065 0.248516458359 + C 0.811735765581 0.811756548567 0.312710299437 + C 0.749038481368 0.752383930562 0.499100963884 + C 0.813638456109 0.811646216977 0.564941937577 + C 0.748843754427 0.750591418406 0.751268175163 + C 0.815640542837 0.813110427230 0.812078208265 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0ce0bc64337cbdfa987d7b2c0154eebfa14c599b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_004_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_004_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cc32512a3b8170eed9f7b16fd6a89184b9e56046 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p004' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..79fd26af5f3ecaf665df1e93183699decfaea42f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p004' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000143384717 0.000376772048 -0.000976311917 + C 0.061685654278 0.063261346138 0.063374160226 + C 0.001790789964 -0.001626454223 0.249770202052 + 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C 0.749142736167 0.248171368353 -0.000474459124 + C 0.812943995297 0.312368866490 0.062117490115 + C 0.747649165950 0.250428355558 0.249834088443 + C 0.812433557377 0.311804655701 0.313047270580 + C 0.750827908449 0.250312946309 0.498807909291 + C 0.812710751255 0.313045159902 0.562907956060 + C 0.751041387691 0.248336072945 0.749238811039 + C 0.812836234291 0.311918435965 0.813609617642 + C 0.750419815193 0.501313944922 -0.002189891601 + C 0.811234605050 0.564015321289 0.063623967692 + C 0.750785752782 0.499019593267 0.251308780063 + C 0.811296412034 0.563737430271 0.311771975838 + C 0.749734916261 0.500340429092 0.499675490073 + C 0.816208075977 0.561419335272 0.560734191827 + C 0.749505798698 0.498419909088 0.749591681949 + C 0.812046260873 0.561653402563 0.813397157045 + C 0.748992218430 0.750964838585 0.001144320247 + C 0.811354657647 0.811491062564 0.063907968533 + C 0.748724997336 0.751138622591 0.248909076627 + C 0.811550774801 0.810491327379 0.313854157434 + C 0.750783598493 0.751155007586 0.500144466980 + C 0.811733412966 0.812288811678 0.561382195851 + C 0.748904537534 0.750127539661 0.751086570680 + C 0.815029447714 0.811607927911 0.810198142273 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5160ebf6532b9d9c095dba87563d92deb5eeadc8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_005_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_005_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..18aa05e864b2ebbe6da24c41fd06bc2314b8e841 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p005' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b9a0ecd8b73a6e7d702615306ac6103d7ae650ea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p005' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001921674658 0.001489596930 0.000414983785 + C 0.061815683348 0.064236471297 0.062286504572 + C 0.000449226463 0.001444797677 0.248661645973 + C 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C 0.748989450827 0.250244838102 0.000533038172 + C 0.815048418131 0.311469940204 0.060684050336 + C 0.749509853041 0.250687647998 0.248665057655 + C 0.812506106920 0.312414555492 0.312115599662 + C 0.751116192875 0.249177348027 0.501691079627 + C 0.812766985594 0.313815151365 0.562124993126 + C 0.750074890609 0.250010066394 0.750726444048 + C 0.811406957387 0.315499054204 0.812226910196 + C 0.749105233475 0.498653562493 0.003006641343 + C 0.812513327622 0.559085637743 0.065227301137 + C 0.749619075574 0.503126668340 0.248273844506 + C 0.811388407164 0.563493061616 0.310976894355 + C 0.750462101508 0.501001408882 0.499398596898 + C 0.812749217319 0.560416928156 0.563764430245 + C 0.748030360042 0.499705419023 0.749645008091 + C 0.813126151732 0.561231521949 0.812645106209 + C 0.749368139305 0.750395005358 -0.000173548420 + C 0.811175746676 0.811874953379 0.065250221555 + C 0.749383673152 0.750656957629 0.248611592428 + C 0.811704255764 0.810781352894 0.314096978816 + C 0.749722356325 0.750773481395 0.499810513219 + C 0.815085600010 0.811010687967 0.560653251478 + C 0.751974680244 0.751283111596 0.748990233573 + C 0.811944713694 0.814075107137 0.811600865760 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..333ef6a0dfb6dfd252dc58ddb6b7b5f478cac27b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_006_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_006_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..94f117d56ea6dd0a2c2c10a79ef12728ba5bf0d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p006' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2c36f40faa81ada2f7d5a06ab50c83417c6b75fc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p006' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000335756216 0.000933277889 -0.000864454155 + C 0.061543996986 0.061941297934 0.063017198116 + C 0.001253244970 -0.000532824764 0.248313714719 + C 0.062176180530 0.062419365356 0.311082691574 + C -0.001215555472 0.001627747789 0.500159012546 + C 0.062195580300 0.062789509596 0.562551026495 + C 0.001024599035 -0.000882147081 0.749270193514 + C 0.062493245663 0.062954618089 0.812320230947 + C 0.001443493488 0.249543121379 -0.000886111069 + C 0.064578053724 0.312276047391 0.060836565075 + C 0.000921085268 0.251645999359 0.249722396708 + C 0.064097034996 0.311618310288 0.314012572982 + C -0.000664990732 0.250094766368 0.500100681171 + C 0.062562126001 0.311390646003 0.563050058682 + C 0.002670989345 0.250450448043 0.748575654716 + C 0.064070246532 0.311929491298 0.812261568676 + C 0.000616472395 0.499700972363 0.000725938307 + C 0.063754336485 0.562044295206 0.061941623943 + C 0.001870352039 0.501183353768 0.248313924959 + C 0.064165635290 0.559682167465 0.312681465981 + C -0.001833848559 0.499326650350 0.501182156760 + C 0.063713955937 0.561240116169 0.562226431704 + C 0.001894844902 0.500258606073 0.747374356544 + C 0.060988926599 0.562039522519 0.813094891925 + C -0.001044998962 0.749281902258 -0.000262962915 + C 0.062947833381 0.813057653264 0.064488483718 + C 0.001316897480 0.750448844515 0.249796053488 + C 0.064179298344 0.810989895138 0.311062372983 + C 0.002176103104 0.749157662624 0.498329359157 + C 0.063250554058 0.812140662403 0.561407550917 + C -0.000386876512 0.749750742932 0.750931931414 + C 0.063830320433 0.811037594731 0.813603509124 + C 0.251639293402 -0.001526290414 -0.000362322204 + C 0.314115885148 0.062032813034 0.060681595331 + C 0.248287369496 -0.000312323490 0.251018194448 + C 0.313359014568 0.061730596202 0.313194805662 + C 0.246850274501 0.002395949763 0.501607585699 + C 0.313797162198 0.062178871453 0.563485001358 + C 0.250313608439 -0.000916502811 0.750605047902 + C 0.309617649940 0.064536956044 0.813782333876 + C 0.251369539186 0.247889324640 -0.001184148080 + C 0.313708696205 0.311703004181 0.063172160129 + C 0.248560637780 0.250622530148 0.250963332611 + C 0.313159454317 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0.812940326695 + C 0.499684134738 -0.002881107759 0.001738336175 + C 0.560278956741 0.063929692645 0.063972986678 + C 0.500844439724 -0.001192823490 0.251919921193 + C 0.561839452227 0.063884136097 0.311189688523 + C 0.500385172982 -0.002558554049 0.502157051124 + C 0.560098681238 0.061867984034 0.562820755697 + C 0.501378945123 -0.000270726431 0.749672946742 + C 0.564587299987 0.062866532714 0.810500664568 + C 0.500208816476 0.249760632565 -0.000645442335 + C 0.561802006072 0.312763402244 0.064535452457 + C 0.499123349955 0.248147587284 0.249031017578 + C 0.562805355178 0.316327201028 0.309694364034 + C 0.499902167841 0.250783339282 0.500551556018 + C 0.560506362014 0.310426952733 0.564166025434 + C 0.499073731677 0.251328667350 0.749795001603 + C 0.563319002764 0.311856638961 0.812957226715 + C 0.502827977863 0.497518749546 -0.000170715579 + C 0.558596252078 0.563185708555 0.062390958698 + C 0.499526749802 0.499178873142 0.250284391550 + C 0.562999695351 0.562557435085 0.312311210802 + C 0.498896800629 0.498874381153 0.503008318562 + C 0.563318796508 0.562717413504 0.561329522823 + C 0.501302123801 0.500040582003 0.747424615716 + C 0.562012400769 0.563486632884 0.812373989378 + C 0.499656270934 0.751563612290 -0.000265995017 + C 0.564545002754 0.812652106239 0.061142977562 + C 0.500086467157 0.751114669152 0.251400971892 + C 0.561949973904 0.810971473343 0.312901968469 + C 0.499350995587 0.749503262671 0.499835049283 + C 0.562872968303 0.812562403883 0.561818186017 + C 0.501990362731 0.749654094243 0.748468964632 + C 0.561665243548 0.812636337739 0.812363761490 + C 0.750524536168 0.000142591143 -0.000874822350 + C 0.812832315744 0.060023241420 0.062525515113 + C 0.750402349213 -0.000320386646 0.250024196628 + C 0.812100048570 0.060935089526 0.312321977086 + C 0.749006201832 0.003273152923 0.499782958516 + C 0.812160608754 0.061611909036 0.564063026547 + C 0.751160059461 0.000607368745 0.748689388905 + C 0.810487291678 0.062206836909 0.814782912611 + C 0.748509831449 0.251648363009 -0.000268841055 + C 0.813679962763 0.310282578877 0.063957474973 + C 0.748835298192 0.250033162399 0.248824673143 + C 0.812121257918 0.310608103066 0.311524894521 + C 0.750929470715 0.251198059406 0.498819394264 + C 0.811902989299 0.311099826712 0.564807983422 + C 0.748736720704 0.251574699685 0.749538863970 + C 0.811026428252 0.314316349370 0.811958503808 + C 0.748767491950 0.499351513963 0.000693262755 + C 0.811997461900 0.564412755922 0.061035299949 + C 0.751734669694 0.500065430889 0.249861089281 + C 0.813067058164 0.562151636803 0.311612022818 + C 0.750157399096 0.501075907298 0.501211653302 + C 0.812895139162 0.563496830177 0.563236642313 + C 0.748125744669 0.501849116862 0.750026168899 + C 0.812172617103 0.563684680852 0.811745292176 + C 0.749271539282 0.748976188902 0.000571171706 + C 0.812510173575 0.813744837350 0.060585958142 + C 0.748698004300 0.751079971330 0.251282332099 + C 0.810578168883 0.812926614920 0.313536720801 + C 0.747946818661 0.751357680468 0.500472331729 + C 0.811561428462 0.811768349057 0.564812037958 + C 0.751441869058 0.750635626837 0.747383037521 + C 0.813727321331 0.812932934986 0.811635657444 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8059fc7c84b74fac682d0fa0af536d87da19d524 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_007_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_007_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2e164a50da61bcee96092e50e4fcb3f6886de09e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p007' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2892efdf93693b0e1ae04a4b77e61aa53ae43d77 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p007' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000982642687 -0.000185530832 -0.000679435428 + C 0.060862458261 0.061946779413 0.062303170168 + C -0.001445587535 0.001421634049 0.249833069778 + 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0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2dcf482a9bb524ae1e4b8a07a62bbf8352e333c9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_008_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_008_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a68d7b011606866361a91edd49e80a0522eb2ed1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p008' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a0badcbfd88b3d429eb3b7422a9c79c77c583bfe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p008' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000249821780 0.000082958612 0.000359206038 + C 0.063080354167 0.062464889279 0.064163192587 + C 0.000927680207 0.000617781016 0.247742382350 + C 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0.501682950344 + C 0.813376716497 0.812221847234 0.562430045554 + C 0.752546182177 0.750223909238 0.747557645401 + C 0.812412072404 0.813923713645 0.812663515488 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..67ed0f4ece19226b42246fdc6b4ac970184a87f6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_009_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_009_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ad0b03b1c6aa6d98e037d5909e93df7d50c29380 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p009' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0f41126e0544c0272d6a3c1fa9591896efbc75a6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p009' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001196543158 0.000291288540 -0.001588003175 + C 0.065388727274 0.061246994955 0.060617367924 + C 0.000595807786 -0.000996597739 0.251086019094 + C 0.062010873486 0.064523836844 0.312394889712 + C 0.000846360680 -0.000762671930 0.499708550226 + C 0.061280718050 0.065747175826 0.561723697983 + C -0.000998789711 -0.000554374181 0.750088513274 + C 0.062068600173 0.063551228140 0.812988939362 + C -0.001004208012 0.251582402217 -0.001315028801 + C 0.060401745303 0.314713668948 0.061776433862 + C -0.000537923384 0.252188493261 0.250185026669 + C 0.062005286285 0.312355751030 0.313257264347 + C 0.000742584981 0.250551768274 0.498485591921 + C 0.064189034347 0.312118333385 0.561128618541 + C 0.001525582565 0.250284807927 0.749333804745 + C 0.062952090207 0.314230525018 0.811618789471 + C 0.000516731442 0.499666103511 0.000780025237 + C 0.063131249983 0.561110338604 0.063423527052 + C 0.000103355630 0.498544766036 0.250884414736 + C 0.059885335895 0.563978758133 0.315503524116 + C -0.000639435487 0.501825563886 0.500477057378 + C 0.063408026126 0.563003323181 0.561602282045 + C -0.000227428682 0.500800557907 0.749809839576 + C 0.062265598442 0.563999243694 0.813608410059 + C -0.001730414361 0.749657997008 0.000805700456 + C 0.059739069908 0.815002409041 0.062995073741 + C -0.001145764427 0.750361035467 0.249541561157 + C 0.063834752435 0.813190858798 0.312989844096 + C 0.000225546192 0.749955226761 0.498896719750 + C 0.063688791020 0.812032901222 0.562025614614 + C 0.002904723232 0.750607503705 0.746316550065 + C 0.062208031418 0.813178295681 0.812203182915 + C 0.250620752158 0.000515263087 0.000291868319 + C 0.311622470329 0.063565521266 0.062337655028 + C 0.249938858110 0.000732646575 0.249909078143 + C 0.313257946765 0.063097271464 0.310764004130 + C 0.253600277146 -0.002034573621 0.498230256016 + C 0.313266161052 0.061966741939 0.560564487777 + C 0.252196488557 -0.002624781352 0.749997011613 + C 0.310146708498 0.063387911225 0.812660576462 + C 0.250019126426 0.249699459123 0.000231784936 + C 0.312663807709 0.312066243039 0.063761918723 + C 0.248908951090 0.250880751420 0.248983119619 + C 0.312118193958 0.312558383138 0.312643071711 + C 0.247315143425 0.251401110142 0.500021231907 + C 0.313276305001 0.311830761216 0.562451775103 + C 0.250077491435 0.250631753724 0.749886741526 + C 0.313522842763 0.312105014404 0.811012065744 + C 0.249956760462 0.501163454402 0.000374261181 + C 0.311971644841 0.562642701155 0.061620478086 + C 0.250901030536 0.499233798508 0.249009678313 + C 0.312713862854 0.563065282059 0.311641115767 + C 0.251272930770 0.500731700792 0.501349402085 + C 0.314973254252 0.561693656626 0.561533563908 + C 0.249869346342 0.500793350593 0.750999855957 + C 0.313906159171 0.561383724034 0.811216459822 + C 0.253973357397 0.749632764062 -0.000662779156 + C 0.313654827455 0.811176531514 0.063207117071 + C 0.250973003508 0.750672103541 0.248009571006 + C 0.312922608189 0.813717963961 0.311611416076 + C 0.248747535952 0.749611494316 0.501655537870 + C 0.312185095765 0.811798007840 0.562393261733 + C 0.252371475308 0.750687255263 0.747622738232 + C 0.313700623230 0.811432509783 0.812264527783 + C 0.502266542024 0.000341667803 -0.001201233288 + C 0.562015367654 0.062764324959 0.062738376256 + C 0.500672430196 0.000638106037 0.250898827812 + C 0.562669310130 0.061728853471 0.312968165445 + C 0.500824093659 0.001466562417 0.500962504083 + C 0.559861958748 0.064445360326 0.563046945132 + C 0.499182192539 0.001020868910 0.750588795274 + C 0.562375106413 0.062656630739 0.812977176177 + C 0.499662519314 0.250285763567 -0.001749600302 + C 0.563602720095 0.312536616140 0.062260049259 + C 0.500591337515 0.250059408929 0.248813021463 + C 0.563413863360 0.310590324335 0.313067405008 + C 0.500747412165 0.249596886554 0.499216682110 + C 0.563706742050 0.312594762823 0.562197862297 + C 0.499963598160 0.250109985384 0.749509445353 + C 0.562213687536 0.310283728526 0.814633556904 + C 0.497902977388 0.502384253777 -0.000359333149 + C 0.562250071776 0.563547618278 0.060648713081 + C 0.499144520584 0.500795764011 0.249387056104 + C 0.561895823772 0.562356685221 0.311696828543 + C 0.500861411614 0.499490544738 0.502418420592 + C 0.560657265487 0.564064132001 0.562898106351 + C 0.500273099733 0.498388845629 0.751279298988 + C 0.561870049275 0.561331599787 0.813215089957 + C 0.501261416938 0.748967545471 -0.000508479580 + C 0.561760090192 0.813955286878 0.062719692092 + C 0.498725772013 0.752000938283 0.249078506972 + C 0.563523937573 0.810525849648 0.313106427604 + C 0.499323120999 0.749858728209 0.500238576459 + C 0.562143515438 0.813593494939 0.561980674531 + C 0.502179279380 0.747223209852 0.750167021602 + C 0.561436416655 0.812533735955 0.813351780770 + C 0.750717805157 0.002198310331 -0.001452575825 + C 0.811426479917 0.062758311939 0.064040430717 + C 0.752231351324 -0.001969699975 0.249651075405 + C 0.811020922727 0.062290320678 0.313406323653 + C 0.750811237167 0.000756888304 0.501742745946 + C 0.814719207205 0.062019195323 0.561607450594 + C 0.748657062025 -0.000398927727 0.750700205669 + C 0.811457373177 0.062874686690 0.811635178956 + C 0.750559091437 0.250224780561 0.000853457105 + C 0.813344741945 0.313406702479 0.062111530789 + C 0.749445868951 0.250031028825 0.251192310212 + C 0.808364727873 0.312783508006 0.315216790167 + C 0.749941946828 0.248875351137 0.498538838520 + C 0.810906844923 0.313208998024 0.563015773727 + C 0.750918698211 0.251072050355 0.750052472497 + C 0.813495822794 0.312226090421 0.812091825052 + C 0.749302782486 0.498470124684 0.001370422772 + C 0.811852947430 0.562645771934 0.061939479382 + C 0.749892581496 0.501448899044 0.250491410713 + C 0.813207798788 0.561654801123 0.312349122136 + C 0.750082105438 0.501547743154 0.499946963304 + C 0.811082962369 0.561983517244 0.564391908116 + C 0.749660382675 0.500444914999 0.751318593420 + C 0.813044770224 0.562035221616 0.811329473514 + C 0.748139171299 0.750198074642 -0.000536486315 + C 0.811259253419 0.812259499620 0.063455651028 + C 0.748309080790 0.749079460427 0.251364769195 + C 0.810903927415 0.813295972390 0.313508678534 + C 0.750985202489 0.752002893003 0.496769136741 + C 0.813463498591 0.813404986977 0.560371033153 + C 0.750889264771 0.750828466395 0.747381705666 + C 0.811244737102 0.812810909613 0.814307969353 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..21090d15cb6e7a69e3d1fd593012f6fdd583ec57 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_010_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_010_amp0.010", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f6b76f1dc138137e072322c4cf49c81d5a2eea2b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p010' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c3736cba740d0415919dec8d38c9d6357f60d0d2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p010' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001073939975 -0.000006284321 -0.000519871537 + C 0.061511899338 0.063694489854 0.061737331513 + C -0.000919841109 0.000049253143 0.252489395775 + 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0.498335280828 + C 0.812326605262 0.812414220928 0.562332632323 + C 0.749882687921 0.751659823329 0.747818910234 + C 0.812299545035 0.810358921938 0.812933769822 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..699afde173caef318099b2c8951c79bfb420e1f3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_011_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_011_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c26c49943fecb24f846bf836302d46c5fbcf6ed5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p011' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5743fbcba2776f50f06c7628030d7297a7a45b6e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_011_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p011' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000280815402 -0.003197031773 -0.003139955195 + C 0.064586176467 0.060031416200 0.063050127041 + C -0.001226046948 0.001239284447 0.251902767459 + 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0.249799198483 0.004061609130 + C 0.810146409506 0.307089135388 0.066009311964 + C 0.753176051961 0.255288803541 0.244791406296 + C 0.814187383064 0.315226217396 0.310588331714 + C 0.752539999753 0.251862742413 0.495378659362 + C 0.815982906496 0.305672784923 0.560374922667 + C 0.757564342168 0.246034689968 0.749400543460 + C 0.810888252739 0.314903984902 0.813978094026 + C 0.746443450689 0.504305541761 -0.002457910240 + C 0.808443185202 0.558978711426 0.066426590303 + C 0.750590655509 0.500142078002 0.250018564967 + C 0.808268633738 0.566186875420 0.308335101977 + C 0.746293840213 0.501733445179 0.501792855346 + C 0.814238049975 0.568653357434 0.555469858193 + C 0.753326600502 0.500258014493 0.747339453431 + C 0.815454803600 0.560693121113 0.808886045233 + C 0.751785565197 0.745547781354 0.007112251624 + C 0.807409616803 0.814028242029 0.064992458994 + C 0.748563417607 0.750938989311 0.250065855097 + C 0.814886278110 0.816223534715 0.313418456830 + C 0.744493796007 0.752284317606 0.504257853384 + C 0.813168522105 0.808269602315 0.568831927136 + C 0.750164578919 0.751142167951 0.748550680758 + C 0.812799481575 0.814127066238 0.808821846984 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f2a6ce598ddcfadcd1c5e7cbf024b2c88c06977d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_012_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_012_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3d7079eb7c576da972c7628f7abbdef6a2c28a8e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p012' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4da9e1ae95604d56e68502f75064b08523c0ed44 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_012_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p012' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000104871525 0.002554651307 -0.001763930593 + C 0.066940769392 0.058965771072 0.063417314751 + C 0.002412293415 0.001363009144 0.248665045814 + C 0.062691638294 0.065380924422 0.315787551869 + C 0.008824456499 -0.001836346494 0.497926697884 + C 0.064527030274 0.061651314455 0.560733321382 + C 0.003695025328 -0.002351862290 0.747182770998 + C 0.063656621537 0.063435148239 0.810504247510 + C -0.003775140862 0.256256789666 0.000460543005 + C 0.063004159131 0.312581622228 0.066612248820 + C -0.002978043694 0.248258806035 0.247579851213 + C 0.059307556450 0.318850833528 0.313887823066 + C 0.001602527799 0.251785631855 0.501634485931 + C 0.063214232338 0.309219307270 0.566684177566 + C 0.001402148311 0.249314718296 0.747596327672 + C 0.062998136822 0.310460252302 0.814228663740 + C 0.003204301298 0.502138394487 -0.003490728353 + C 0.063018109688 0.561654998465 0.059874175107 + C -0.000047998282 0.499092141849 0.250256269347 + C 0.069853520257 0.557421430674 0.317637974194 + C 0.000408624903 0.503527494398 0.498939025070 + C 0.057617751282 0.564936117451 0.562755566777 + C 0.002346795656 0.499034430600 0.752562609327 + C 0.058990613554 0.567714189617 0.809989608731 + C -0.005002150746 0.757842438925 0.002573970681 + C 0.061907435399 0.813628975504 0.066119538698 + C 0.001249815632 0.750234022878 0.246731161774 + C 0.066537498255 0.808358850827 0.315335702485 + C 0.004787619270 0.751159402407 0.499704728156 + C 0.062770481052 0.815738038124 0.567422212958 + C -0.003615165629 0.748275756025 0.758327081935 + C 0.060001806363 0.808836956721 0.813850210329 + C 0.249115741306 -0.001077923010 0.002677956283 + C 0.314419733015 0.063909487442 0.065240991425 + C 0.247672609200 0.004920472774 0.252186588856 + C 0.309939665105 0.061089859899 0.315966724655 + C 0.253090276475 -0.000603957820 0.501265759972 + C 0.307535516497 0.071675051499 0.558553351160 + C 0.248124571947 0.000219453124 0.751432141327 + C 0.308445641520 0.063696411558 0.813512500367 + C 0.254195624536 0.250236349946 -0.004478202063 + C 0.306373743434 0.308866754053 0.065839850998 + C 0.247103797964 0.252343217349 0.249859340903 + C 0.315386595470 0.309773221437 0.313921520703 + C 0.254468543788 0.251914377810 0.496541378601 + C 0.306997555491 0.314816954528 0.563416536735 + C 0.250999197907 0.252424824029 0.751014075101 + C 0.310373089510 0.307304361814 0.810996869342 + C 0.248282901856 0.497943791970 0.004160051268 + C 0.309587747641 0.563422850294 0.064554811988 + C 0.254175468361 0.498945677604 0.249306819497 + C 0.312780224376 0.559314718590 0.319150447944 + C 0.252857022886 0.494768503671 0.503452915040 + C 0.313453072910 0.562043400379 0.557873697908 + C 0.251185301743 0.499823554810 0.749013826117 + C 0.308127132984 0.562988721820 0.816278353366 + C 0.247834941020 0.753285467148 0.002789252419 + C 0.316368812547 0.813865492929 0.059433241395 + C 0.245813670743 0.751176611735 0.250388734613 + C 0.313481764674 0.809972433905 0.311402413609 + C 0.251186113436 0.751520518412 0.496167059858 + C 0.309115940789 0.813805576481 0.560915285222 + C 0.250304103375 0.751234566190 0.746567087534 + C 0.308881225526 0.816409017765 0.811572127998 + C 0.498899480032 -0.002852121973 0.003508050415 + C 0.565867753181 0.063916490881 0.059290390612 + C 0.496565029801 0.001480983927 0.251378448170 + C 0.562686323072 0.060564163082 0.313961857083 + C 0.505156633715 -0.002954322564 0.493561285347 + C 0.557935867762 0.066197215846 0.561640629453 + C 0.502329590718 -0.005163541273 0.754157651133 + C 0.558735195492 0.058676880153 0.814743937562 + C 0.500813093291 0.247718613335 0.005622093724 + C 0.562874330147 0.314581059368 0.058445507178 + C 0.502646899657 0.250744866970 0.251922301147 + C 0.561407071288 0.309181832213 0.311725498903 + C 0.501039816617 0.252207193365 0.499060170117 + C 0.562291305491 0.317574140987 0.558314797871 + C 0.500002979809 0.249885103176 0.749361851285 + C 0.563285437280 0.313187106573 0.811337010418 + C 0.497493899389 0.503144369671 -0.002159944062 + C 0.560387030334 0.562989229939 0.062152983924 + C 0.495687321823 0.496264403041 0.259230049614 + C 0.572300057747 0.563194119556 0.305950354422 + C 0.499973479171 0.500924773757 0.500681199952 + C 0.561281837913 0.562557312698 0.558098116566 + C 0.488303116463 0.509125780752 0.756682726516 + C 0.561416654647 0.567027606981 0.809511340821 + C 0.501645862844 0.751533591376 -0.006249648715 + C 0.564252750255 0.807819134706 0.061520915063 + C 0.498632631880 0.749346730954 0.254274984834 + C 0.565719732153 0.807211284713 0.312637808710 + C 0.501335949448 0.756337212144 0.498378413794 + C 0.567285549543 0.809253584979 0.565153396748 + C 0.506307520242 0.741253757657 0.753586201598 + C 0.558104935484 0.809447934997 0.814647236871 + C 0.754372697221 -0.001826504912 -0.005912274118 + C 0.810846814723 0.064608497284 0.063851752665 + C 0.746375425790 -0.008030482679 0.256782921422 + C 0.812601009902 0.065140885954 0.310077399980 + C 0.750023703756 0.000887014891 0.500337254199 + C 0.811231317184 0.065281291567 0.559238972724 + C 0.745361286382 0.000173718892 0.751668859559 + C 0.813143417173 0.057372266961 0.816969604203 + C 0.754037001216 0.246472061954 -0.006992281496 + C 0.812724567299 0.312114098724 0.061894871218 + C 0.751852005125 0.252042458366 0.244143895951 + C 0.811908634299 0.309560225553 0.309951389628 + C 0.748307714533 0.246107812167 0.503799309130 + C 0.818377199176 0.311857308246 0.559276241799 + C 0.748894938561 0.254888246872 0.747172361126 + C 0.810010226090 0.309187483317 0.818864565288 + C 0.756740699727 0.496857024511 -0.001181612005 + C 0.815845627918 0.561238980690 0.060444331759 + C 0.753383187692 0.499974178921 0.250077606232 + C 0.807078752807 0.559958862667 0.314929088997 + C 0.760191703941 0.493862458558 0.497174986129 + C 0.809114257471 0.562336231234 0.562242460620 + C 0.744596971759 0.507421012863 0.750613268565 + C 0.812876072061 0.556589697258 0.815960598581 + C 0.750725840334 0.753681202930 -0.000709745748 + C 0.811118260334 0.811927154598 0.067967683215 + C 0.745051206681 0.750764849786 0.247285980421 + C 0.811331210742 0.810921045286 0.313121875234 + C 0.751537751034 0.749825996470 0.498504347386 + C 0.807724498129 0.807596375856 0.568269415894 + C 0.745062800670 0.751846789596 0.748097599481 + C 0.812461997980 0.812813709099 0.814399440249 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9ffd25217d71c1a30b45de1f5631231b6f7efcf8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_013_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_013_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cb8a6401475173880b2a2509fce48de7e145f1c9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p013' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1afbcaf91ff00a35aa14068e49783d7ebb2a953c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_013_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p013' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.003555071115 -0.001360775466 0.000690519727 + C 0.068287580096 0.057765638789 0.061620448548 + C -0.001280003318 -0.002828489624 0.253707442976 + C 0.068190746458 0.058906874139 0.312762039225 + C 0.003305188730 0.001011306345 0.499838815889 + C 0.063795401648 0.066635086418 0.563447619609 + C -0.000322544115 -0.006015551820 0.757146183900 + C 0.064973853299 0.070906581349 0.810955776132 + C -0.001000828786 0.250632337091 0.000696146997 + C 0.067063560037 0.314588577086 0.057791667646 + C 0.001614540872 0.249088497569 0.251480646378 + C 0.062237427296 0.311970927502 0.316559268459 + C -0.003460963209 0.251962272829 0.502133706099 + C 0.055119160320 0.316902785059 0.561248264458 + C 0.001057773717 0.245499626300 0.750795261903 + C 0.059650932864 0.316076515284 0.815614958681 + C 0.001864437410 0.499206274306 0.001891894463 + C 0.068344027648 0.557990177344 0.057724587792 + C 0.003654446521 0.498748786287 0.245110583577 + C 0.056422206100 0.562585162895 0.317119085449 + C -0.005160183665 0.504733995696 0.500628769227 + C 0.066010785403 0.561115720017 0.562835217969 + C -0.002472099298 0.498123510090 0.750899885672 + C 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0.247956066504 0.003370279254 + C 0.801367333270 0.319509260282 0.066292105584 + C 0.751800184506 0.250179428448 0.244276818398 + C 0.810809530009 0.318090672862 0.310790041640 + C 0.747348043998 0.253673734882 0.501662599431 + C 0.811444098380 0.314003922592 0.568691368258 + C 0.744124933954 0.248589540822 0.755753028000 + C 0.813766768429 0.308213538861 0.804230113376 + C 0.746858086236 0.501520362260 -0.001852538359 + C 0.807536850893 0.556395064275 0.066240339168 + C 0.749353973994 0.500924234373 0.250992940903 + C 0.815952997353 0.563531410949 0.314507366515 + C 0.750304218727 0.496965940674 0.502634533852 + C 0.817426419488 0.558902838577 0.558811621836 + C 0.752379966833 0.493053446468 0.755842770156 + C 0.811008601231 0.561633384761 0.807787308925 + C 0.752190201675 0.752018711461 0.002540397617 + C 0.810403358162 0.808377731115 0.067792938998 + C 0.754046589300 0.754045013308 0.240209721142 + C 0.814709534447 0.818262351373 0.309579100241 + C 0.754332588538 0.746761446679 0.496760474356 + C 0.809247359053 0.813076108249 0.562084610222 + C 0.748442005778 0.745881549290 0.753108277711 + C 0.817534951447 0.811721261486 0.809722590984 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ffa5f9db39e704ac8e77706b6063607203d8ae7b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_014_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_014_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8b7cb138935de7c110b99d45b70c9c987dc7ee7a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p014' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..47f049e38a511e40bfe16f0208dca0a4eb4a4dfe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_014_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p014' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000516713687 -0.001917843198 0.004539215248 + C 0.058534686184 0.064497781807 0.062034501526 + C -0.000990078600 0.005351825438 0.248717773773 + 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0.252249218949 -0.007331068564 + C 0.812810165178 0.313586166978 0.060051412583 + C 0.747057303939 0.248213268745 0.255674166935 + C 0.817603940621 0.306454411934 0.313229093877 + C 0.746121553601 0.250531908632 0.503043687860 + C 0.813457192615 0.308390255202 0.566092152995 + C 0.752749064706 0.243604323644 0.753965364743 + C 0.812607282966 0.311461407900 0.811928494846 + C 0.747933798594 0.501760311024 -0.003528243922 + C 0.816123509183 0.562758072248 0.055695118308 + C 0.757386442276 0.495746005583 0.247002818233 + C 0.810042327288 0.561674078547 0.312805136304 + C 0.753782819064 0.495510264038 0.494227050224 + C 0.814850780554 0.559411270372 0.569997889158 + C 0.747156041261 0.508343021254 0.741561585740 + C 0.811663673335 0.563316582431 0.810457281687 + C 0.748739647548 0.749761272684 0.001739598042 + C 0.809858943275 0.808210351581 0.066151019069 + C 0.747093290268 0.748616667283 0.256967823553 + C 0.810791899742 0.812653495478 0.311604508047 + C 0.751858221584 0.751091094005 0.492724476246 + C 0.810740297945 0.817306611904 0.565034917315 + C 0.751412035563 0.748793254167 0.755397338040 + C 0.812241580327 0.811738881458 0.806049996688 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6accb967a71cbb9f427a35c27a70108b3d6d9b1e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_015_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_015_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2e675deb7a354464fb9ce032106843c412db734f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p015' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..110ec87004191afe2768445ec36b5afffccb69a8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_015_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p015' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000584416260 0.003490649051 -0.006513730459 + C 0.057371095475 0.070838274775 0.064212374304 + C -0.002526612171 0.002959163334 0.249773704068 + C 0.066625862950 0.061632807854 0.303945697791 + C 0.002163841696 -0.004532369567 0.504731955466 + C 0.061383670075 0.062335865217 0.553771052123 + C 0.000025659242 -0.000809880210 0.747768551129 + C 0.065674228700 0.067128226005 0.807552436060 + C 0.001140045937 0.250484375054 -0.001665203996 + C 0.066002629879 0.311965196358 0.059208756064 + C -0.003051152790 0.256504561337 0.247071047855 + C 0.061670129417 0.309775500502 0.315527091537 + C -0.002808063240 0.251502030238 0.502084194416 + C 0.069131286736 0.308822062817 0.562357476928 + C 0.005736993935 0.248467901663 0.748315046823 + C 0.063111618192 0.308047708672 0.812359221757 + C -0.004359954321 0.502807966126 0.001681933514 + C 0.064778164298 0.564209570163 0.064281706703 + C -0.004277905016 0.502558844568 0.250914479773 + C 0.061940691090 0.564754072155 0.313968633999 + C -0.001832870376 0.499435486494 0.502605186721 + C 0.063584004445 0.563593569948 0.564529423520 + C 0.003122535488 0.499826698963 0.742297693182 + C 0.063055399193 0.562850328186 0.815008574155 + C -0.000310960271 0.751418772744 -0.001725387053 + C 0.061094929668 0.805489535648 0.070180723187 + C 0.001263909004 0.748192941158 0.250803482301 + C 0.059307586892 0.811037805543 0.315216994169 + C 0.001710892970 0.748979123314 0.504351018179 + C 0.062874995570 0.812692038640 0.561079599031 + C 0.002312468546 0.750455824353 0.747612976896 + C 0.061657548239 0.811932507899 0.811174740098 + C 0.248942804647 -0.001191084532 0.001461983854 + C 0.316269560723 0.055313214540 0.067193430312 + C 0.257610757174 -0.005915123507 0.251777510529 + C 0.318209535398 0.062575757298 0.319651336812 + C 0.251268038683 -0.006532433989 0.499216187247 + C 0.310720311016 0.065747980723 0.559877161352 + C 0.253392971181 -0.004715660541 0.750907773002 + C 0.313249067719 0.059134778599 0.810587447900 + C 0.250606967304 0.248317814691 0.001601400810 + C 0.303638204108 0.315354640682 0.064640179261 + C 0.249508526446 0.245106495607 0.249747458434 + C 0.309152464702 0.316177868926 0.310606265878 + C 0.251192046775 0.250645605580 0.502530645288 + C 0.314243110427 0.312790685162 0.566219314537 + C 0.242951652443 0.251980250352 0.750727921081 + C 0.314502970591 0.313924978047 0.809843490290 + C 0.248524506142 0.502625153413 -0.001162271304 + C 0.312703871755 0.561462335333 0.057738269519 + C 0.251370185097 0.496949252926 0.248287086214 + C 0.314175186215 0.557090403149 0.317614327319 + C 0.250853522265 0.500294735153 0.502628593982 + C 0.308157372898 0.564657195882 0.567935934519 + C 0.252170672146 0.496626403412 0.754137837696 + C 0.313435858821 0.559129253216 0.812481314394 + C 0.249827600099 0.745201186766 0.002630074961 + C 0.314727538747 0.807986957866 0.065809137612 + C 0.250128226269 0.747620995544 0.255977596830 + C 0.312781611909 0.813834780097 0.311804593427 + C 0.245254375475 0.745108077175 0.499221100857 + C 0.310813518879 0.813661492918 0.561276616601 + C 0.245268530394 0.750725943577 0.753002234598 + C 0.309514152188 0.808799538772 0.816630336822 + C 0.505478591268 -0.002079508499 0.002619561727 + C 0.564404085554 0.060021998363 0.058073698712 + C 0.505446494715 0.000729667015 0.250468451087 + C 0.563175326136 0.066864761379 0.307739250479 + C 0.504419085458 -0.006941878061 0.504178091491 + C 0.565939568584 0.057432213804 0.561540485975 + C 0.496670374526 0.004762776877 0.752216762470 + C 0.559177649064 0.067661158449 0.809794191872 + C 0.499697277845 0.249603642544 0.005506529540 + C 0.567004627127 0.306718249943 0.063815156963 + C 0.499780724457 0.246769709500 0.249104216535 + C 0.568391267593 0.310975640099 0.319083197640 + C 0.496731121867 0.255721267308 0.498498465693 + C 0.561006480506 0.310998828830 0.558416861089 + C 0.503734964586 0.255165733063 0.739562293068 + C 0.557598810306 0.315738858403 0.816089693505 + C 0.500874610656 0.499006819003 -0.005320832405 + C 0.561106363496 0.565136417315 0.065195767937 + C 0.504223674848 0.490623534757 0.254417206905 + C 0.558977954811 0.562462029426 0.313766180091 + C 0.496563320497 0.498299470061 0.497446501933 + C 0.559171301598 0.564509954684 0.564422840471 + C 0.496017694605 0.498262927486 0.751326442699 + C 0.564953804946 0.563152137729 0.806824799481 + C 0.501595281222 0.746596377340 0.001157348714 + C 0.564192108530 0.812646153228 0.063327152404 + C 0.495970896116 0.755406259700 0.251173493660 + C 0.566627732720 0.807854356074 0.317496018257 + C 0.503609552554 0.750822294560 0.496223522815 + C 0.564697674475 0.812661411575 0.560383545787 + C 0.501458844435 0.748096286532 0.747272850592 + C 0.564902967559 0.808085233643 0.813640478409 + C 0.753146947912 -0.000975968082 -0.001873726792 + C 0.809020499863 0.068658758422 0.060590510119 + C 0.754859092690 0.002559433675 0.248282849761 + C 0.808752829272 0.066457705311 0.309730801707 + C 0.751536772780 -0.008268106649 0.505270035190 + C 0.814464802587 0.065502320032 0.557417954974 + C 0.747908472826 -0.005754745097 0.752600788004 + C 0.814322816630 0.063707681930 0.812990777261 + C 0.752378548767 0.246989955291 0.000668154747 + C 0.812078792043 0.314744702225 0.059456232670 + C 0.743996213818 0.254365651630 0.249234199492 + C 0.819638646058 0.307581155713 0.311529668719 + C 0.745862428947 0.249885452095 0.500821449738 + C 0.811964678129 0.314597440310 0.562632474777 + C 0.754076276670 0.253150611351 0.744815113119 + C 0.818777112055 0.304441965688 0.810712533140 + C 0.748177312178 0.502998561200 0.000851937911 + C 0.812685797644 0.561207384877 0.065055307465 + C 0.755387428832 0.497909269558 0.250500321867 + C 0.814928245940 0.565299014447 0.309664899924 + C 0.756968537946 0.499951394896 0.493802288815 + C 0.809942739920 0.567285873864 0.561080187232 + C 0.743870033433 0.506562948715 0.749743948972 + C 0.808297095898 0.564028721042 0.814803598188 + C 0.745498070301 0.749524935835 -0.000245994939 + C 0.813373955422 0.810320008381 0.066670818556 + C 0.753759274821 0.748594946550 0.244354832141 + C 0.814703075140 0.810527547732 0.312673381169 + C 0.749529013819 0.754104006783 0.496761068958 + C 0.807691386772 0.810029712756 0.563003662753 + C 0.754047265578 0.745076880236 0.751059692778 + C 0.812305895704 0.809690749533 0.813368443292 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..593bc844bb99f3b239cddcc32ae06d2cb8a2f1a4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_016_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_016_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c8dd1ffc61b4419f7e3046ec9d4622149e8a6d8e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p016' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..82b2c61037b6f4ac101832cb722d5e8e8adde100 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_016_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p016' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001815044890 -0.007365865817 0.006761266865 + C 0.063602953172 0.064370905242 0.062189121948 + C -0.001765512390 0.004663050395 0.247380891471 + C 0.060925122151 0.053612396440 0.314746514903 + C -0.003072099690 0.000729865251 0.499287035861 + C 0.066399529712 0.062981631093 0.554042290379 + C -0.002563134565 -0.008532676380 0.755317132710 + C 0.063222502738 0.059031671297 0.817306791680 + C 0.002115144611 0.247694464531 -0.003094133931 + C 0.068795518960 0.314912912446 0.054431550190 + C -0.000811501538 0.250354249711 0.250926955172 + C 0.063070303464 0.315635125834 0.311208604573 + C 0.004759886863 0.249973686561 0.497771915228 + C 0.058501787296 0.312288402663 0.562198836126 + C -0.004056492458 0.251673348760 0.751523367104 + C 0.057662740776 0.316757169575 0.813988621895 + C -0.003026954494 0.495388788967 0.004573205335 + C 0.057770505909 0.566808521522 0.064333906624 + C 0.003252873480 0.495071512559 0.257269193252 + C 0.065831199875 0.563795144719 0.308618512542 + C -0.000735411989 0.499747940488 0.501657748517 + C 0.058244025216 0.563980122300 0.559582162345 + C -0.000454597291 0.496436530055 0.754658955410 + C 0.069824530730 0.561907740890 0.805368165970 + C -0.002717600181 0.748733719113 -0.000660786477 + C 0.062261289570 0.809043404451 0.064808658479 + C -0.007243067303 0.750851222472 0.254235478753 + C 0.064277383780 0.812866928520 0.311055696153 + C -0.000374317460 0.751152788832 0.500657414834 + C 0.061615746490 0.817604964444 0.561943652903 + C -0.004235224148 0.756450570550 0.748562408295 + C 0.059121746930 0.813038119471 0.812726009120 + C 0.251710428078 -0.003897441216 -0.003235240541 + C 0.322637974002 0.054774731906 0.064242440545 + C 0.260033258551 -0.009185769677 0.250017448211 + C 0.315611778694 0.062486494722 0.311472365089 + C 0.245888341114 -0.003144205425 0.503989890853 + C 0.312565411132 0.066950147351 0.558710184817 + C 0.252242434456 -0.007137082262 0.752336733807 + C 0.308702199599 0.062638051879 0.810069098731 + C 0.248603461470 0.254877456295 -0.002124322444 + C 0.313466407371 0.309379928068 0.059970096121 + C 0.246394452963 0.252016075508 0.248894320413 + C 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C 0.753617313115 0.253230926957 -0.006620373149 + C 0.810740334010 0.310022842337 0.067537445007 + C 0.749883653087 0.252560392044 0.240229754827 + C 0.813078394121 0.308675997407 0.319026508582 + C 0.749696792880 0.243192366971 0.501299440914 + C 0.812241252016 0.314830246725 0.565205332262 + C 0.746864921411 0.248976532077 0.755277885963 + C 0.820303593836 0.307097034718 0.810723582634 + C 0.751368532234 0.492351568096 0.004378582519 + C 0.810760052140 0.562525690498 0.061277320941 + C 0.752164550434 0.494028781721 0.254881390664 + C 0.812572383114 0.564289804054 0.307171851297 + C 0.752505900760 0.492148844708 0.497320395243 + C 0.809992677450 0.564699364543 0.565178695040 + C 0.745637223820 0.498418672494 0.752012958367 + C 0.810722470410 0.560955563175 0.812583370535 + C 0.749028620557 0.748596306215 0.000173364186 + C 0.805805543107 0.813813433634 0.066893888808 + C 0.745457023942 0.753570857363 0.250258089261 + C 0.808444308551 0.817818347676 0.310649665580 + C 0.750279493111 0.750058878354 0.501801961235 + C 0.815946686851 0.810051946645 0.559188505052 + C 0.749886822852 0.744237637612 0.753353127929 + C 0.809017070788 0.808984152099 0.811656455517 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8f18a295c5ca33cd73270b8c38f802e36d44ebd5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_017_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_017_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8a14d3648a9738f7ff74c7e1376f604987c6235f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p017' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ea4924e5641da843eb454a8290ff042a3352376a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_017_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p017' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000988052456 -0.003162197540 0.003560288288 + C 0.060615435555 0.069367180048 0.060225569690 + C -0.003256891136 -0.007789745528 0.257948447403 + 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0.065368843438 0.561679010577 0.815514945026 + C -0.004075549838 0.752345436680 -0.001308675942 + C 0.064872287013 0.807463143700 0.067322292962 + C 0.007479954356 0.750923136641 0.249039488612 + C 0.068184837289 0.806357940256 0.314867340133 + C 0.000889862194 0.751781562624 0.499129194246 + C 0.067152069298 0.808034680419 0.564171768201 + C 0.002278143965 0.745660007235 0.750296878456 + C 0.065326344513 0.809719072734 0.808240789174 + C 0.248802941787 -0.002380907924 0.005372226771 + C 0.318199997306 0.059100039697 0.061077370297 + C 0.247319057228 0.001063361637 0.252712294918 + C 0.307873702423 0.067233143093 0.315894562390 + C 0.248121437957 0.000856408532 0.501889335663 + C 0.314442880067 0.068756046804 0.557225237777 + C 0.255032593285 -0.005376444078 0.747620365128 + C 0.310063945597 0.067526357769 0.814344356692 + C 0.249694312551 0.244876956981 0.003133864944 + C 0.312776384980 0.315877507930 0.055094521997 + C 0.258031806207 0.245570463240 0.245786468049 + C 0.315411822984 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C 0.500321719874 0.497924039463 0.496023903079 + C 0.559098576014 0.564202390024 0.566702536255 + C 0.500918465550 0.499831776261 0.745914478628 + C 0.564750870110 0.558512772630 0.815073171471 + C 0.498713136926 0.751971659968 0.000394730424 + C 0.559808906706 0.815335759126 0.060082124314 + C 0.506195711920 0.754348672226 0.245631780202 + C 0.549765424491 0.820695328348 0.308863152102 + C 0.500045403393 0.750554907552 0.498609190787 + C 0.561184111992 0.810096579277 0.560773671597 + C 0.501108253072 0.744146722526 0.754015362037 + C 0.558862127179 0.815471490414 0.812413950536 + C 0.747723183780 -0.002285836780 0.004416655353 + C 0.808596020187 0.067945108253 0.059962730961 + C 0.754316418891 0.001556313054 0.249021790550 + C 0.812175093868 0.057874350116 0.311364590203 + C 0.752384212867 -0.004970946028 0.496561613986 + C 0.813364646732 0.056397185626 0.564019199701 + C 0.754615414696 -0.001870494586 0.747748597033 + C 0.814031449756 0.061101144986 0.805211070569 + C 0.751926136933 0.246898360213 0.000614880410 + C 0.812685280734 0.315420606011 0.060692019151 + C 0.750454433480 0.249825515584 0.247333201362 + C 0.812312836956 0.310268739806 0.315572199744 + C 0.752949090797 0.251861697007 0.498567340672 + C 0.818739733223 0.309576861950 0.557725304781 + C 0.746664228104 0.246848918286 0.755825855424 + C 0.807144310406 0.313887202704 0.807359372771 + C 0.741945885815 0.507169977409 0.001043907674 + C 0.812113125382 0.564976931912 0.062999101798 + C 0.745999670275 0.497962331542 0.255008578614 + C 0.809095047119 0.565922509595 0.314541417243 + C 0.750438995767 0.496958539956 0.500291367128 + C 0.821848996334 0.558501478492 0.561990269101 + C 0.751106235215 0.499294059612 0.748677215312 + C 0.811454183776 0.558801588752 0.816327460361 + C 0.747462581493 0.750494659473 0.001610108611 + C 0.820093525226 0.809365734986 0.059856788276 + C 0.755615245191 0.748384700767 0.254930402517 + C 0.813880206325 0.812113912715 0.309543756806 + C 0.750664027581 0.753167356158 0.497217988802 + C 0.814867310333 0.811196261589 0.559348649583 + C 0.751068775749 0.753617861533 0.747616781400 + C 0.805712127793 0.811138890560 0.811852349018 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..38043639f12dff49a8f9b05b2135746183ed24a6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_018_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_018_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c75eb823dafc1ae6da09f5b580beb0a73e08494b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p018' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..90a0f545d0ffca67c3517f138cf7abea4b8a47b4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_018_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p018' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003998788348 -0.003796330769 0.000375300603 + C 0.062846878226 0.063353324947 0.064530508118 + C -0.002185120408 -0.005807679560 0.254020646827 + 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0.250794270546 -0.005512292280 + C 0.810485347378 0.310965023160 0.065171751307 + C 0.753549961401 0.251799760671 0.249213864418 + C 0.810988724018 0.307210995222 0.314211947869 + C 0.751959537264 0.251502649458 0.495151826750 + C 0.811468059044 0.311230649047 0.566884685183 + C 0.746526262297 0.254711654606 0.750034570828 + C 0.808367336434 0.313444448411 0.810607521785 + C 0.749233086005 0.495571193726 -0.002582423430 + C 0.809818965236 0.559738164430 0.063528853975 + C 0.752700250446 0.496280219924 0.255397865382 + C 0.813999597143 0.557107737052 0.311721954476 + C 0.754420973698 0.501992044495 0.497061000439 + C 0.816215840488 0.560416291133 0.568654742329 + C 0.747504957860 0.505504053181 0.748594135041 + C 0.812793455087 0.560194594601 0.818544574992 + C 0.750078030120 0.752451201908 -0.001392494171 + C 0.808195396807 0.815103329556 0.064280634625 + C 0.748041447330 0.748212422996 0.253325011323 + C 0.805134103528 0.815686950287 0.314503024961 + C 0.750308949821 0.748292102771 0.499368589377 + C 0.803836943363 0.817193404738 0.564449924842 + C 0.754831102771 0.748232935670 0.752427508409 + C 0.812537784098 0.811452065784 0.814955630492 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..71b7114ce5b343bf1060bce69c3a14583507a62b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_019_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_019_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5b61bf431dcf086bd69f58c8f57280ce15fd72ca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p019' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c4729e2568cd8fdb81ff1f119f54deefa80abc68 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_019_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p019' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.003422584889 -0.000536665595 -0.000019550905 + C 0.060873829415 0.067687415007 0.060409853454 + C -0.005374592489 0.000835979998 0.248458408770 + 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0.248993407113 -0.002566071655 + C 0.806465134243 0.318940454408 0.060861745857 + C 0.750224001182 0.249169024359 0.246010828218 + C 0.819285262386 0.310391812001 0.308765499723 + C 0.746766130064 0.255718576182 0.496630109494 + C 0.811113585790 0.311347512021 0.560974459116 + C 0.747506432329 0.242277575752 0.758732249380 + C 0.814993679292 0.310241417883 0.809449844973 + C 0.751307665775 0.496755351674 -0.002555956638 + C 0.812854062631 0.563242802679 0.064411047214 + C 0.752423684535 0.496776355046 0.253552223226 + C 0.819187304713 0.563111107964 0.309928247587 + C 0.752108257566 0.506107476842 0.495189800234 + C 0.812541663283 0.560844915912 0.565822091675 + C 0.750839224044 0.496506668773 0.750322322903 + C 0.812512255946 0.560316424394 0.812919315694 + C 0.746722159405 0.749003248867 0.003114038182 + C 0.810723319477 0.816281282625 0.054875340185 + C 0.754775608210 0.749434437515 0.248350446664 + C 0.813750362619 0.814644722256 0.308061986480 + C 0.755291182982 0.745053668832 0.496525535608 + C 0.811111507893 0.819001320342 0.567028654246 + C 0.753936828711 0.744987925248 0.759243795923 + C 0.809552893210 0.815639811297 0.814839203549 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3b46edbaf281753a6ea21fd5b337f00a337f439a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_020_amp0.030", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_020_amp0.030", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2dc9df4b3787f63b2ad7a285c552fa934e872e4f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p020' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ad66fb85353fa87afd56fae524f1fc2146cba620 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_020_amp0.030/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p020' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000865673080 -0.000668575100 -0.002100528908 + C 0.061680160859 0.060833201599 0.063317206332 + C -0.005499918839 0.002323176369 0.250834764743 + C 0.061951127284 0.067071210787 0.310205333500 + C 0.002689071473 -0.005915426314 0.503534699216 + C 0.063251592767 0.056951123551 0.573979295273 + C -0.007657273812 0.004686852808 0.750861351620 + C 0.055206165466 0.068496107750 0.813824096697 + C 0.003149994645 0.246851788994 -0.000771056736 + C 0.062732113480 0.310372982396 0.064066817289 + C 0.000210755468 0.247680875493 0.250778364669 + C 0.059259287182 0.316388006134 0.314760491885 + C 0.000405198903 0.252002343920 0.499738261413 + C 0.068397945072 0.314952681686 0.562267410520 + C -0.000485092024 0.253215395524 0.753625058203 + C 0.066283744554 0.307950165790 0.814671620452 + C 0.003974855724 0.502556230947 -0.001061334953 + C 0.056956388345 0.561937810445 0.066417600385 + C 0.004810878018 0.500617739766 0.245257645473 + C 0.066723399109 0.558579190278 0.314395539467 + C 0.000462437665 0.500774655706 0.496313922274 + C 0.066790290714 0.562435532781 0.555426186762 + C -0.006076397722 0.504049739214 0.750377909405 + C 0.064799442200 0.564297150558 0.814011612674 + C -0.005642284355 0.748252233441 0.000873695695 + C 0.064524634457 0.810193282911 0.069369621630 + C -0.005535927805 0.753441647420 0.253457007844 + C 0.068414011110 0.810674932442 0.314631831752 + C 0.002369074390 0.745647807869 0.499274450137 + C 0.064858149597 0.810468552390 0.556514926243 + C 0.005310017963 0.749042213029 0.747094397694 + C 0.062802410766 0.811631178929 0.814079219705 + C 0.251574423781 -0.000247678763 -0.002581075974 + C 0.316690257227 0.066731343029 0.058513263153 + C 0.248652268829 0.006253173222 0.246594691112 + C 0.309392207205 0.065393893133 0.312661022165 + C 0.246964833767 0.006143281202 0.495661143841 + C 0.315395294390 0.054956437170 0.561363666145 + C 0.246517244469 -0.003473942398 0.745694563425 + C 0.312348976043 0.064102158736 0.811363605879 + C 0.243733798459 0.255725860254 -0.000657566746 + C 0.311947694711 0.311370546694 0.063619110312 + C 0.248987450873 0.248857946915 0.250185383914 + C 0.306451862352 0.309798187651 0.314405544787 + C 0.251789587303 0.250919923054 0.498338431223 + C 0.316673976385 0.310363730759 0.562441884841 + C 0.251382986629 0.252252564013 0.745939493389 + C 0.312435977212 0.312317326973 0.812387378840 + C 0.248310844910 0.504512886958 -0.001175684080 + C 0.308562019169 0.562328705728 0.066242444010 + C 0.245867346676 0.502179126487 0.253211869476 + C 0.318732104291 0.555193199576 0.309413016381 + C 0.246715114344 0.498284770708 0.506518131958 + C 0.311599577163 0.561197883144 0.566895419313 + C 0.248551103498 0.501537121018 0.751443779341 + C 0.307701571499 0.560571404389 0.816341406950 + C 0.252874109136 0.748915226967 -0.003876247253 + C 0.319252311498 0.813796655716 0.061210456082 + C 0.253589394968 0.747498543624 0.246475508448 + C 0.319024946468 0.809317784454 0.312269403678 + C 0.245906745781 0.754363838154 0.501586496509 + C 0.315047888227 0.809831048939 0.567882236688 + C 0.248905573187 0.750238934963 0.755477736297 + C 0.311431008001 0.814060778266 0.816295862751 + C 0.497073026975 0.001504723622 0.000920318791 + C 0.559857856335 0.062528412329 0.066113341550 + C 0.502954047401 -0.004152028816 0.254919630083 + C 0.558477142586 0.068364195867 0.314363738316 + C 0.500105715218 -0.000832196697 0.500398862170 + C 0.562548736288 0.065167168431 0.566220204120 + C 0.496020916827 0.003239386774 0.752204591280 + C 0.567552060886 0.068897127152 0.806406683312 + C 0.496489133361 0.248978773725 0.004666152729 + C 0.566939750625 0.315508157629 0.053450031889 + C 0.500229948072 0.252274433158 0.248313478005 + C 0.559297676331 0.311401184398 0.313221331901 + C 0.496734964938 0.251457990113 0.502426909368 + C 0.557972880649 0.315354758723 0.567064932588 + C 0.503819176407 0.250472666063 0.750099852063 + C 0.560562766972 0.304396539600 0.817497673412 + C 0.501741715106 0.496151187495 -0.005201158883 + C 0.563316875167 0.558469081895 0.066044192681 + C 0.500145288561 0.496088520252 0.249954456710 + C 0.560953669040 0.561272367817 0.310263399897 + C 0.502145086754 0.497902331959 0.494299915747 + C 0.564867826238 0.560924661605 0.559545992803 + C 0.498518119602 0.499484402353 0.752588543220 + C 0.561863804992 0.563763210635 0.808580396195 + C 0.498224308041 0.753308491781 0.000785056956 + C 0.567799431604 0.810421341987 0.057280203711 + C 0.505665509062 0.746087893243 0.251021046737 + C 0.565385311193 0.812882200161 0.311214231990 + C 0.497494407851 0.754496249607 0.499000518747 + C 0.561868056264 0.809548786669 0.565220949647 + C 0.499181555047 0.752192844760 0.752995598383 + C 0.561004203107 0.818205054222 0.809483835782 + C 0.751524594641 0.002953359997 -0.004168949637 + C 0.817851491278 0.064409964204 0.062096675985 + C 0.747067582921 0.007561262897 0.244984901949 + C 0.813012445579 0.056443795640 0.313193234478 + C 0.744830707352 0.011567997900 0.499702330577 + C 0.814044815028 0.062442375140 0.565366403595 + C 0.747140291273 -0.003367480393 0.753537732371 + C 0.815517876013 0.060416017167 0.811346652862 + C 0.756322543431 0.254842736186 -0.005545952831 + C 0.810518272088 0.309865735231 0.065825145277 + C 0.753686636313 0.254514776939 0.244216813328 + C 0.812763942838 0.313600271002 0.315315382612 + C 0.749946097820 0.256057851658 0.497951899301 + C 0.814132804584 0.308703831189 0.565822482801 + C 0.750227409755 0.254183814389 0.749930689696 + C 0.810289189051 0.314983255897 0.814366521563 + C 0.751394468076 0.505143085828 -0.004698524686 + C 0.812056574430 0.565480194119 0.058869201487 + C 0.744986827765 0.500650572710 0.250187123596 + C 0.814901618018 0.566513473939 0.308607812721 + C 0.754351754592 0.504114424524 0.495654748013 + C 0.811652681814 0.562186177724 0.556069379267 + C 0.751823659653 0.501537674061 0.748253714017 + C 0.815542139362 0.557386881182 0.816795010566 + C 0.745754995222 0.749602829326 -0.000542619634 + C 0.816397103299 0.804958819894 0.066300326412 + C 0.753159026944 0.744264533337 0.252397893564 + C 0.813841510577 0.811861958840 0.316074692841 + C 0.753761858456 0.749974045754 0.495938260068 + C 0.814835016212 0.810434420589 0.561536211398 + C 0.750870186090 0.749793702524 0.750402333483 + C 0.813748864749 0.808849462046 0.813367292476 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6fe9002a19ef594860383aa8a1c45ac84d6d2138 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_021_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_021_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e600552e30ed0decd3532f3f801ed5488c52e46f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p021' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..83528ff12bf4fdf90b3ac5df1addf77df6df2708 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_021_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p021' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003641487295 0.000236454771 -0.002982439694 + C 0.058875232611 0.071567043004 0.068559357902 + C 0.002521381311 -0.006778767872 0.250709732727 + C 0.062155780548 0.056119523514 0.316209935630 + C 0.009109067122 -0.005995514146 0.506190205896 + C 0.063147964716 0.063252630558 0.559310205238 + C 0.004517835324 -0.006743367239 0.754444552850 + C 0.047725613240 0.064947797727 0.823449701297 + C 0.003706594692 0.262906026199 -0.017525672124 + C 0.062152172249 0.316224351805 0.061673081013 + C 0.002890906844 0.246782429444 0.253992160965 + C 0.065686888359 0.309607282918 0.307400956695 + C -0.005119720209 0.255603319042 0.506994708579 + C 0.068028847116 0.308805490716 0.567181259203 + C -0.004466204300 0.254002655835 0.749803243646 + C 0.061211065130 0.314345139396 0.815442372551 + C -0.011508950691 0.503327755767 0.008075237046 + C 0.064248564411 0.560977839816 0.049452583628 + C 0.001829279719 0.499789989033 0.251812265155 + C 0.059147349226 0.563068051419 0.313933861395 + C 0.004942611553 0.498022194206 0.498802511997 + C 0.057493369057 0.560324833094 0.559805606662 + C 0.003631761590 0.499957604722 0.747292814414 + C 0.064363456841 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0.813237466866 0.815117359828 0.558280704740 + C 0.748433873642 0.753348844428 0.751467475929 + C 0.812003809562 0.801817382787 0.812645225305 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0d76fcfa4f538b8df21dd1a234c7062b9c2200af --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_022_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_022_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f9a3ad59fb43dabcd286ed1112cdcf5332e20b86 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p022' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f21744e2fbb39f2381f68f1f59bd1d8c650c974d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_022_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p022' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.006002273710 -0.006774854361 -0.001036769095 + C 0.062133424418 0.064973690402 0.049304275248 + C 0.004479940818 0.000944162783 0.245065679339 + C 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0.811865809757 0.815714569762 0.560196112295 + C 0.753615460625 0.741891071691 0.754045216095 + C 0.811163564651 0.804118940881 0.812833107992 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1b09e6098b3917fc8dcd2a45506a7f47ea0f0a1c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_023_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_023_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..df2f7e26fdbf135c612b0a841beb11ee1b6a9016 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p023' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..96dc4f4a5bf16268a6fd1845c6cdf4eda7088268 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_023_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p023' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005313540522 0.001076653140 -0.004488209124 + C 0.060889023504 0.064606616725 0.057485798535 + C -0.002620756009 0.001030354006 0.249505338094 + C 0.057264662509 0.064737784515 0.309995897056 + C 0.006146830159 -0.001289883761 0.490259058066 + C 0.066795089781 0.069796439406 0.562516700330 + C -0.015163433603 0.001309953450 0.757278647696 + C 0.062401551944 0.066896453348 0.815896903866 + C -0.004464039358 0.249485881506 0.010480858625 + C 0.052265257531 0.306088329037 0.070812622126 + C -0.005840066875 0.255590223474 0.253393765147 + C 0.060599480928 0.323085243318 0.306557918871 + C 0.009928313031 0.235396097081 0.493610219732 + C 0.067149210759 0.306503837473 0.564881963329 + C 0.001917348550 0.256367495889 0.745881033101 + C 0.063098295319 0.311780040711 0.812957724111 + C 0.008361869137 0.495201723201 0.007533481556 + C 0.062938998290 0.563591880970 0.069626885583 + C -0.008088903413 0.509870654091 0.241602131137 + C 0.064629027497 0.556912429851 0.318079453107 + C 0.002929409908 0.501623945510 0.485058006788 + C 0.057363989158 0.563939622758 0.567386716169 + C -0.006201265675 0.493555912673 0.757820910278 + C 0.068935456007 0.556645356774 0.815439905928 + C 0.001922462397 0.749293962112 -0.000305173800 + C 0.059366385506 0.816724654534 0.068156200285 + C 0.006739201592 0.757531351289 0.240289726575 + C 0.057578207323 0.812931370114 0.320171697408 + C -0.002951176823 0.751193309905 0.506788830347 + C 0.057885783886 0.816269787105 0.568505041133 + C 0.008531987797 0.744442206531 0.752342646810 + C 0.055581303415 0.817202188649 0.818506020641 + C 0.250407673373 0.009668955020 -0.002705629795 + C 0.314138254290 0.058701207532 0.071932223310 + C 0.248859519226 -0.000255877294 0.250424432272 + C 0.316053642653 0.058669932840 0.315303637778 + C 0.239729784527 0.006393163380 0.499904106238 + C 0.309711531978 0.065845002958 0.564319530439 + C 0.254165892376 0.008640678370 0.741566136587 + C 0.314464885340 0.060636600571 0.811138519010 + C 0.254678079225 0.246987692204 -0.005426527114 + C 0.317402280858 0.301480347079 0.061123968269 + C 0.248375193881 0.260619835657 0.244440365369 + C 0.313899061467 0.319424776600 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0.505038829943 -0.002724976543 0.005820830648 + C 0.562255806035 0.059887350366 0.064233549739 + C 0.503528810177 0.004476324403 0.252891972937 + C 0.568852448404 0.054402309292 0.315197140881 + C 0.490697010901 0.010631966445 0.494536357288 + C 0.565207491311 0.062971325265 0.565634395684 + C 0.499494392284 -0.001647311857 0.747152541231 + C 0.562256796929 0.060873795160 0.819753333075 + C 0.505820181090 0.244146158031 0.000175331188 + C 0.549982648599 0.315725948006 0.067632095947 + C 0.502807084691 0.253348093058 0.244295071192 + C 0.562138121592 0.306079512551 0.307597601148 + C 0.499627668567 0.252393633586 0.492540042759 + C 0.572569048732 0.306676600673 0.557762859297 + C 0.498998296921 0.251167886809 0.753550722559 + C 0.557790221600 0.309110336826 0.824165606858 + C 0.495512694291 0.499858679130 -0.007393225228 + C 0.556709190138 0.570573431879 0.051998048770 + C 0.496973507562 0.505019146013 0.244802374061 + C 0.553983132752 0.563491557914 0.313857608234 + C 0.504565400271 0.490953271434 0.507230083708 + C 0.554395885605 0.562359637093 0.569893276954 + C 0.494448236393 0.500083957483 0.747779456960 + C 0.558235575973 0.565725789719 0.810922200131 + C 0.502360769689 0.748651370031 0.002345439020 + C 0.556283648636 0.822641387955 0.061795687435 + C 0.497905541337 0.742737079097 0.250488566577 + C 0.563726296838 0.818938937839 0.317449075461 + C 0.503445486592 0.743745121905 0.506201366439 + C 0.565003571606 0.801256682261 0.569687780470 + C 0.488642134614 0.760809197956 0.740736118788 + C 0.553413229479 0.816916317800 0.808910792213 + C 0.749490602930 -0.001564422927 -0.007569523334 + C 0.821914729590 0.066189588248 0.063392045318 + C 0.754301753776 -0.005636141525 0.251093615164 + C 0.803125692271 0.068881132373 0.321446188260 + C 0.747881377712 0.011318994678 0.505820301996 + C 0.813445373879 0.058105222590 0.560590177919 + C 0.746367136484 -0.009017648173 0.765460129635 + C 0.814666200390 0.066732641718 0.803768376771 + C 0.736853118190 0.248140407069 0.004655030646 + C 0.821468799858 0.313951107173 0.053818522664 + C 0.753246912544 0.257758294404 0.252751503465 + C 0.807717234271 0.304577396723 0.315498467574 + C 0.757066109040 0.251074896261 0.486270818491 + C 0.806956154588 0.314090764509 0.565473043724 + C 0.748808252965 0.254384096861 0.740240154628 + C 0.806785998001 0.312672093089 0.818676031119 + C 0.755090477568 0.499559777107 -0.005646007709 + C 0.814252250422 0.561616163756 0.065700639893 + C 0.739658498249 0.501914590212 0.251626283667 + C 0.810459125882 0.561461767569 0.305399034517 + C 0.740463902881 0.501862306901 0.507187602690 + C 0.811664677106 0.568627168299 0.567216095150 + C 0.741724202166 0.490276735481 0.758007049803 + C 0.814595496766 0.564712183881 0.813724190189 + C 0.746455160714 0.756903597536 0.002140731811 + C 0.809376664548 0.802848030267 0.070495687528 + C 0.743565593159 0.749404499378 0.249896424200 + C 0.812818249486 0.813200408820 0.310198813891 + C 0.739993717744 0.747928644098 0.505322012369 + C 0.814076378194 0.814207501905 0.562095207574 + C 0.752902203106 0.742202283076 0.749816836538 + C 0.809162974394 0.813509623238 0.815206986529 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a980902f16ec2093e6ad37dce1f330e1b17a1e76 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_024_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_024_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..38f51b97ab8ccefc2be28df7c204c3b18bb02893 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p024' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c25893ae2f34b9694979aca700c40afedead567c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_024_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p024' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002897386319 -0.000576606052 -0.001053362196 + C 0.057910325386 0.063878382674 0.065945463852 + C -0.005418754895 0.010088453023 0.239222759844 + 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0.498499811170 + C 0.823602653777 0.813535406882 0.554596538305 + C 0.751978015349 0.762784283546 0.735478373989 + C 0.816423087388 0.801925157405 0.815937370042 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b05a3c5a7d67aaacfc89c4ccc8f586b42760a234 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_025_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_025_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3078b51f79797c634d0fb786c557c7f18cd0c1bc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p025' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a7946979d1ad96818799003fa932694344e15c3d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_025_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p025' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002091802359 0.000441740581 -0.003778844877 + C 0.057446450535 0.060138613152 0.068039923463 + C -0.006979865339 0.007276982611 0.245975287958 + 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C 0.742588336970 0.262900882210 -0.009974314375 + C 0.810977271868 0.316320923632 0.069646418569 + C 0.752069176136 0.251137025331 0.254937993579 + C 0.803956696459 0.309689013487 0.319332714161 + C 0.748380751047 0.255814927772 0.498310257694 + C 0.806825510011 0.313676495934 0.565357632850 + C 0.738066066599 0.250889149784 0.761007555091 + C 0.818452671226 0.318371141419 0.809352182204 + C 0.744939066312 0.498541011268 0.004284223185 + C 0.812009136422 0.568340698135 0.062626787300 + C 0.751452920932 0.507842710660 0.253311738749 + C 0.800763352368 0.572245783693 0.314116738274 + C 0.756367222111 0.495812011079 0.498302711054 + C 0.810857861511 0.567712474758 0.559953126299 + C 0.753996376456 0.508868948834 0.733996660714 + C 0.811485283954 0.565253033244 0.812399245618 + C 0.747501712184 0.742535158502 0.009886108389 + C 0.815669304279 0.817364398852 0.065547047859 + C 0.746182729315 0.750873399885 0.245633125070 + C 0.818269834986 0.802982321191 0.317099764998 + C 0.750507744954 0.753535975491 0.498288144219 + C 0.816044990049 0.796565959658 0.569342423678 + C 0.740158501388 0.757756044459 0.747026529736 + C 0.811136771721 0.813062696235 0.806940161074 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ec385b00e0084a4b6f6955c4dc54d78046b32f52 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_026_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_026_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..77cb76ac8ce2eb5a9a9ea9aee1e95256324a4c16 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p026' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..58a678c6c6cacb51b3e1d7edf563ba2ff65ad4ef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_026_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p026' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002045053700 -0.004635439581 -0.006749108984 + C 0.068864743052 0.059848526722 0.056251678524 + C 0.000671077172 0.006415150373 0.248053551544 + C 0.060506821258 0.066193442376 0.313691590387 + C 0.004355718621 -0.002669621214 0.497853267582 + C 0.067752413063 0.058150634293 0.566974320312 + C -0.001222946881 0.001457672739 0.749384555222 + C 0.073964926715 0.056535603046 0.819465168108 + C 0.000141971012 0.247063251682 0.003644319287 + C 0.065876158005 0.312776867681 0.061985047889 + C -0.004794638078 0.253801117476 0.255161636465 + C 0.059812919925 0.313408347181 0.314240291911 + C -0.003673808441 0.253711521996 0.497013188544 + C 0.060693295814 0.312726235109 0.564545304116 + C 0.008147450548 0.249964461250 0.749720846659 + C 0.064569175635 0.316393235682 0.803597696147 + C -0.002931487708 0.507329568011 0.000496111923 + C 0.055871613116 0.566332551808 0.059743230546 + C -0.005798182734 0.499532597828 0.243783891160 + C 0.065385221318 0.566075822592 0.309795137526 + C -0.013994337751 0.498443863710 0.518185328109 + C 0.056584226659 0.571366147903 0.566602886534 + C 0.011365526960 0.490848761748 0.750804296568 + C 0.060718295700 0.562768183164 0.817858586797 + C -0.001723447365 0.741593648995 0.007269305865 + C 0.056075109408 0.819518819229 0.065294012536 + C -0.001884831257 0.748181489019 0.255189633734 + C 0.074275239524 0.802775865656 0.327835583241 + C 0.008088255701 0.748456522783 0.498564383106 + C 0.070013036011 0.812667721216 0.557648174714 + C -0.002464433474 0.750722168086 0.756296603481 + C 0.064888477167 0.814412701009 0.815978693074 + C 0.260019536680 0.002896114955 -0.003856974702 + C 0.309851428615 0.061889946556 0.068028402408 + C 0.247377886642 0.005604660395 0.245806720469 + C 0.313644832148 0.057412978045 0.317588774486 + C 0.246032105324 0.000269165102 0.503485816245 + C 0.309379230941 0.065992973288 0.562369868968 + C 0.253145763147 -0.001176237170 0.744699592091 + C 0.313473628970 0.064408854458 0.804440577277 + C 0.249084279342 0.257122355058 0.000953434127 + C 0.308827044683 0.315335102940 0.057890634997 + C 0.248829815839 0.255516075812 0.247791180506 + C 0.314944614918 0.316464315641 0.312424477691 + C 0.252073615507 0.248787316637 0.504659121501 + C 0.314628019101 0.315480265270 0.562135774838 + C 0.247233935373 0.247591711299 0.754930988398 + C 0.308504397941 0.315169876277 0.811243391456 + C 0.250413992466 0.498579466120 -0.000931613640 + C 0.312441385191 0.565629398501 0.059156795318 + C 0.250634982715 0.492881239750 0.261433849469 + C 0.313122769871 0.563126470240 0.306671209112 + C 0.243105352420 0.505332512358 0.513061880463 + C 0.310672112329 0.565889549821 0.554541587116 + C 0.245683386806 0.502377484328 0.746845854623 + C 0.302920582520 0.552395636989 0.819692812174 + C 0.252352268225 0.748864683927 0.001434327923 + C 0.314727893462 0.815799143603 0.054542626817 + C 0.257637483062 0.752120939846 0.240465202939 + C 0.315942375326 0.807145399329 0.316727360304 + C 0.246116907272 0.748546157098 0.497544696380 + C 0.311017155144 0.825813993812 0.550888888422 + C 0.248769292780 0.744374825535 0.746523315322 + C 0.313750891060 0.815569201600 0.811096768824 + C 0.500452942699 -0.002078869594 0.002860426767 + C 0.551351427501 0.063341378200 0.071513236777 + C 0.509034309068 -0.003302179576 0.253421801680 + C 0.555210695547 0.070279408807 0.307937212191 + C 0.506903999025 -0.003946809932 0.497830733960 + C 0.571773642820 0.059735437484 0.555387526598 + C 0.507047228480 -0.005217415795 0.741735797763 + C 0.574064385005 0.069141998389 0.803632242776 + C 0.509722285849 0.246770627987 -0.004909503241 + C 0.548988802665 0.321025630378 0.059979197869 + C 0.485941667518 0.262023522377 0.252203271292 + C 0.548556766343 0.323449255087 0.318288230591 + C 0.497977361868 0.261473255835 0.496195568730 + C 0.564154868955 0.308606544229 0.575834455159 + C 0.511569959001 0.254232149518 0.734443530182 + C 0.562626009048 0.316035575082 0.807092969164 + C 0.499909294526 0.499941094012 -0.001084953982 + C 0.564728963989 0.571196805254 0.053151806824 + C 0.501022093815 0.498437731021 0.249958843768 + C 0.556147972213 0.563117239284 0.315606142957 + C 0.500030128137 0.497997252744 0.503068366051 + C 0.567148354857 0.560082649726 0.565284641504 + C 0.496728876118 0.498797027145 0.747628660286 + C 0.568585790048 0.563680255559 0.810234743048 + C 0.508446186779 0.756298182551 -0.002734005178 + C 0.543824603575 0.818769398074 0.066114327976 + C 0.505541139121 0.752776450506 0.246723259248 + C 0.556862967662 0.819646821836 0.300080644083 + C 0.506003231730 0.750307826588 0.493508370862 + C 0.562120671672 0.811702119492 0.552984503832 + C 0.499352242197 0.750637998487 0.748516466030 + C 0.556489066128 0.815388674744 0.815240215783 + C 0.747547276119 -0.007007678257 0.009900602515 + C 0.817006643782 0.072295167656 0.048337944863 + C 0.753461782491 -0.003985478748 0.251341515562 + C 0.809407541955 0.054688258895 0.309837291046 + C 0.751964854602 0.011336007206 0.489668595697 + C 0.803075190948 0.069249252281 0.558211653372 + C 0.747062271038 -0.009038780094 0.753636166565 + C 0.813998437064 0.054691288556 0.819750150584 + C 0.744405929800 0.261497410301 -0.007035111604 + C 0.811327164564 0.323994139388 0.060027452866 + C 0.749910031262 0.247339132973 0.255855231117 + C 0.810255632163 0.319664087773 0.305258162004 + C 0.749253012189 0.248940144107 0.498979696039 + C 0.813087287368 0.316453358560 0.568263739492 + C 0.758396947635 0.241438813940 0.744002159654 + C 0.804965476498 0.320789563778 0.806570374024 + C 0.752539345242 0.498895731522 0.004716077199 + C 0.809934886770 0.571455921082 0.062600136369 + C 0.755783668420 0.493474446909 0.250569510750 + C 0.813841847994 0.561751022287 0.316341925259 + C 0.751603724089 0.504017722060 0.485854151184 + C 0.819746778464 0.557219977158 0.566026222986 + C 0.756424281225 0.508500408175 0.748617423925 + C 0.807435523964 0.565625994054 0.814972377019 + C 0.749432080467 0.758031710905 -0.000611688022 + C 0.820669962311 0.809642834408 0.056800111686 + C 0.764603176798 0.746206923692 0.238002014774 + C 0.827421389301 0.806963851249 0.309341045884 + C 0.751165866813 0.746710317978 0.497049854459 + C 0.808620844715 0.813761659751 0.554914361188 + C 0.747453758053 0.750316607474 0.742992837133 + C 0.806936525216 0.824735413011 0.807015250350 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0716ef38519cd14447f8766988cb573b15f82ab6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_027_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_027_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..661e766e8c3798dd71f6a4fdbc3da253ca32ddcb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p027' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e2ce613936e4e300314df5696e9c1d99396cb8e3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_027_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p027' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.006787119331 0.012012153954 0.000294047180 + C 0.059779720864 0.073605795823 0.055242875359 + C -0.006615288601 0.002158974872 0.248775336662 + C 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0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e27ec376ded4f4ca93e303def32f12486707e115 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_028_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_028_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..04dd7f74f725b4e3ff3c91886ffb5e7de85c1f66 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p028' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e74dcb232db62471ceb3b0921c87ee08cb26e321 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_028_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p028' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000406288983 -0.006374296513 0.002715197998 + C 0.052885644548 0.078612467083 0.055926212267 + C 0.000962225826 0.000874538395 0.247607266319 + C 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-0.000762113721 + C 0.813247121407 0.309601881635 0.061478129224 + C 0.742941720919 0.255126451242 0.248790819693 + C 0.814231845017 0.312246974111 0.304098647473 + C 0.762720885347 0.246430976464 0.495330405816 + C 0.812924068871 0.316158833557 0.556982040987 + C 0.750879099243 0.256047981687 0.757020089618 + C 0.818777370151 0.308339725587 0.809962303534 + C 0.742793566934 0.512018638934 -0.000681041395 + C 0.808247483878 0.571942599794 0.069988459839 + C 0.751981587640 0.494350311789 0.253447762860 + C 0.814439063786 0.558130472114 0.316816499292 + C 0.755888196750 0.505618143490 0.499508828989 + C 0.811826914969 0.561475216314 0.550928592276 + C 0.738108530463 0.504422469211 0.761052503563 + C 0.824034211030 0.561268366242 0.807376537966 + C 0.755643439127 0.739698682849 0.002753637460 + C 0.817147607197 0.820807610401 0.052692727374 + C 0.745471108811 0.755122984156 0.251567195597 + C 0.809061835575 0.812407999221 0.316022720281 + C 0.745062708216 0.745041539881 0.501228549544 + C 0.808515763922 0.809704546271 0.560357918646 + C 0.752870623344 0.754140913506 0.745496816237 + C 0.813740815051 0.811209623837 0.814867776927 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6c97676f930645ca5cd7631afc16492b06e77b85 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_029_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_029_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7b8cedc66416bf52e5ede088785640437c780bd8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p029' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8bbf1089902e9e468fe85454759c4c3ed731e87e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_029_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p029' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002108498818 -0.006687282748 0.004664299408 + C 0.060387782741 0.063834969259 0.071527573197 + C 0.006530413036 -0.000972980582 0.247796568169 + C 0.063895459419 0.060284087077 0.311834617045 + C -0.002831146970 0.006722722137 0.492529012357 + C 0.069263021389 0.057838623730 0.560291988732 + C 0.003257688415 -0.000316068184 0.756302954262 + C 0.077860425711 0.062483391125 0.806819726075 + C 0.004495577729 0.257505597963 -0.004113800934 + C 0.060082432137 0.314529947878 0.063492019435 + C -0.004800794246 0.249423321495 0.254831073710 + C 0.065001361234 0.302049632432 0.318375265794 + C -0.000595333064 0.250436340892 0.505900030329 + C 0.069480939481 0.300213626891 0.557220780331 + C -0.002104583244 0.255460573169 0.756442336306 + C 0.057562736888 0.318438215078 0.812470504984 + C -0.002439432812 0.499973039528 -0.005218956511 + C 0.056098932024 0.557093192567 0.068334820163 + C -0.000415264906 0.496714317016 0.254301380840 + C 0.060052979118 0.566844938976 0.308025481140 + C -0.007237648241 0.509299399734 0.492713930338 + C 0.063076057666 0.556517256634 0.567411565573 + C 0.008844327758 0.505590250910 0.751151285002 + C 0.065337902746 0.556151296039 0.812818283975 + C -0.005700841916 0.748980412009 0.001371995329 + C 0.063447297432 0.822170711416 0.056568184287 + C -0.001986041369 0.752305793678 0.257744627508 + C 0.055121201941 0.813737477198 0.311056193033 + C 0.005945247781 0.734977132691 0.504753117043 + C 0.057504254199 0.822714170677 0.562239101408 + C -0.007331381883 0.748058675394 0.754248428193 + C 0.059430255527 0.811603013593 0.802872504769 + C 0.249341204135 0.009443714211 -0.007814928525 + C 0.303540629990 0.065549104207 0.056871590285 + C 0.251844216211 0.002397677732 0.248121384374 + C 0.304477058000 0.070854990342 0.308837748060 + C 0.248209416193 0.003839275885 0.497510268997 + C 0.313746906987 0.056329701972 0.553722352863 + C 0.257098594634 0.010110121230 0.740960664105 + C 0.304189826518 0.065169003510 0.814906357620 + C 0.240622641076 0.257908726758 -0.007786436934 + C 0.318546214298 0.319053268424 0.066534273827 + C 0.248301745434 0.247383181328 0.240783325606 + C 0.322408822585 0.316895551818 0.307726142042 + C 0.243855993268 0.262608991956 0.500213443912 + C 0.311527849300 0.307373078735 0.563824745666 + C 0.247824020171 0.249755629512 0.756135437258 + C 0.309066030580 0.313252192800 0.815215442595 + C 0.247684444975 0.503650431510 -0.001535861513 + C 0.312717996907 0.564616073730 0.059848804538 + C 0.239753838476 0.512881090293 0.254558708748 + C 0.314632795777 0.563841154663 0.309915410407 + C 0.250707538943 0.498056529567 0.507512487247 + C 0.302783491594 0.558143016714 0.576622116348 + C 0.243989970998 0.507834731269 0.746647859320 + C 0.312794621360 0.556268126329 0.820720753066 + C 0.252889375924 0.742995675368 0.005568675599 + C 0.324989353546 0.812514336153 0.067596764703 + C 0.251786320026 0.755331977019 0.238547181719 + C 0.317757906952 0.807726752258 0.317847616560 + C 0.233869990655 0.763457057441 0.502194208398 + C 0.310008362828 0.808528489769 0.560928564376 + C 0.235684525714 0.749667908158 0.754217393191 + C 0.317455438984 0.817662144924 0.807381599894 + C 0.494036270663 -0.001079058146 -0.001531298613 + C 0.553580127351 0.066255889293 0.065265322699 + C 0.509977674882 0.001971663908 0.245272130160 + C 0.558983973051 0.063714474330 0.320308834751 + C 0.497678181145 -0.005154794534 0.502092117754 + C 0.555194335274 0.069121475689 0.563095461049 + C 0.494364618517 0.002578521885 0.754479166945 + C 0.555567336499 0.067223088607 0.806855532742 + C 0.496772647791 0.254883595077 -0.001050277501 + C 0.562923893304 0.304798921680 0.071879297949 + C 0.502726842359 0.258510637552 0.243896793968 + C 0.562964794626 0.310848218619 0.326486903001 + C 0.511107394840 0.248688811603 0.492845748224 + C 0.556501926960 0.313908521042 0.565878209423 + C 0.500055719196 0.251940776251 0.746528178749 + C 0.560107325720 0.309147075853 0.816557648559 + C 0.498332916973 0.504773111920 -0.001815002882 + C 0.559896911570 0.563184975045 0.061285782451 + C 0.502943718241 0.483460049922 0.259822242174 + C 0.560855702135 0.562988632364 0.307197562378 + C 0.495180630175 0.498944947536 0.509055658457 + C 0.571726189313 0.555686434913 0.556956108016 + C 0.490140407967 0.501021188163 0.755465133664 + C 0.563432717600 0.564489188088 0.807486469878 + C 0.498464635100 0.752442490353 0.009260169733 + C 0.565468911060 0.804912179334 0.059108009244 + C 0.498270167610 0.744882706034 0.248970721399 + C 0.556818905134 0.803661849245 0.314907396890 + C 0.494911415982 0.752660150579 0.499488549015 + C 0.563920358259 0.816334010920 0.572732042555 + C 0.495745668399 0.749180752083 0.756464456266 + C 0.554093959933 0.831354541364 0.810012274609 + C 0.756088836525 0.001049886419 -0.002703781683 + C 0.810983647558 0.064760198322 0.059972215988 + C 0.746108595677 0.004330922457 0.244090397027 + C 0.818564184279 0.057636671693 0.310377131407 + C 0.745462808163 0.003896104163 0.494488037226 + C 0.822223991008 0.056215814427 0.559997823152 + C 0.746409391896 0.006755522608 0.744702674392 + C 0.802628633855 0.069939888593 0.818160244141 + C 0.747028482889 0.255647697780 -0.001905143804 + C 0.813237106871 0.317258719124 0.055013055066 + C 0.749565677317 0.252759166139 0.242153700743 + C 0.815748958458 0.323344593920 0.304168608565 + C 0.753170085314 0.240965538155 0.499745084596 + C 0.823661492314 0.309808848348 0.557618537027 + C 0.742842132940 0.253552986515 0.757547086040 + C 0.820704764436 0.308956375567 0.808814267766 + C 0.743823388904 0.501963958829 0.003652384567 + C 0.811045648617 0.553369778232 0.061885218499 + C 0.752469921244 0.491313039613 0.248449980772 + C 0.815691618621 0.556255830475 0.313887392416 + C 0.742507146724 0.502813185268 0.501472499629 + C 0.813945795311 0.561480551359 0.566081484480 + C 0.749708067123 0.507062091705 0.753754262323 + C 0.810770161613 0.561485302152 0.812465237232 + C 0.750215499553 0.744526716098 -0.000241443108 + C 0.808369968930 0.811751551604 0.063454003170 + C 0.750916441250 0.755146212041 0.258127205482 + C 0.811171103148 0.800168918105 0.318120405857 + C 0.751704223016 0.747264565378 0.497826278096 + C 0.802602991461 0.819391704424 0.570373619196 + C 0.762250423897 0.743055339879 0.751844245913 + C 0.802168408744 0.818626533246 0.811994404502 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a6eff8ea87a256f72e1ebfc2b426de9781d01a72 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "sc4_prim/frame_030_amp0.050", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_030_amp0.050", + "tier": "sc4_prim" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0582421a08966ef6dd5b29ff5916d6c80d42c0d0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'sc4p030' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b5747b7eb4d44ab7dab5f2448ef11c2997264884 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_030_amp0.050/scf.in @@ -0,0 +1,166 @@ +&CONTROL + calculation = 'scf' + prefix = 'sc4p030' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 336 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 0.000000000000 7.134000000000 7.134000000000 + 7.134000000000 0.000000000000 7.134000000000 + 7.134000000000 7.134000000000 0.000000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005073190554 -0.000012659457 0.005679741697 + C 0.047714681520 0.071225601696 0.067681329901 + C 0.007945096899 -0.004587406222 0.240299153097 + C 0.050950077257 0.064831464153 0.323430272499 + C 0.003789798011 0.000823553321 0.496413334096 + C 0.060825931440 0.064509762196 0.575347876911 + C -0.006865098847 0.001959860954 0.756426474188 + C 0.068582699073 0.055979468047 0.809659009244 + C 0.008049492674 0.244246305261 -0.003495472612 + C 0.068048885294 0.312078257840 0.064194084183 + C -0.010599801862 0.259488642425 0.244910887802 + C 0.065487398289 0.307949107230 0.316614499253 + C -0.002832873476 0.260797085131 0.498776569268 + C 0.057300963770 0.315168771515 0.563996199135 + C 0.008336694925 0.247293892148 0.747980202541 + C 0.055681310724 0.315281676667 0.816238942521 + C -0.005061574333 0.504853984996 0.003524202734 + C 0.057945153332 0.550675129642 0.070521994524 + C 0.000366713834 0.500142173113 0.253205674797 + C 0.064444128638 0.558271517041 0.296420532365 + C 0.016473776572 0.488004218199 0.500908321711 + C 0.066631514700 0.559547276237 0.562715886799 + C -0.012068092247 0.505401307149 0.757434560612 + C 0.068828128459 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0.802507248405 0.821157972084 0.560851230642 + C 0.750345652962 0.766127021339 0.743205734828 + C 0.810944407786 0.808020414499 0.823735473038 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ffd6afc48c64c56770761952cc7d7e2d256182dd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso001' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3bd6f4b6d2d9193132898904bb59388ab96a9a61 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_002_s-0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_002_s-0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..85fe55b14d0e02276809fc79fe4e0f956dd83ae1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso002' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..70ebff134f9ed1610306cd343a0957c93766a590 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_002_s-0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso002' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.593990000000 0.000000000000 0.000000000000 + 0.000000000000 10.593990000000 0.000000000000 + 0.000000000000 0.000000000000 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100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..92d2559a32a8abf71804ecaa8682f882c2f0e27a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_004_s-0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_004_s-0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e34241d944c0fcebcc1e2073d5af87eb811309f9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso004' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..945062b387b301c093f6cca34eb01a17032278cf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_004_s-0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso004' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.593990000000 0.000000000000 0.000000000000 + 0.000000000000 10.593990000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b3d13fe83a34277e64b4e4635298c505bd948041 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_006_s-0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_006_s-0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bf23e4ad15b4312fcab713b08fa5b4f5992a801b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso006' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2a0bcc821f6b92df8bc3577b1f3e3d5575eabadb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_006_s-0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso006' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.647495000000 0.000000000000 0.000000000000 + 0.000000000000 10.647495000000 0.000000000000 + 0.000000000000 0.000000000000 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0.831009620104 0.833930059678 0.333587163932 + C 0.833749433270 0.668875612706 0.503158227415 + C 0.664802676369 0.833319930024 0.501499354535 + C 0.746939670433 0.749636260943 0.415121260137 + C 0.914131961466 0.917866439764 0.417956426463 + C 0.917915298158 0.753169761978 0.580288267082 + C 0.749988994742 0.917887028622 0.581508409053 + C 0.666967030260 0.667043913460 0.667439268466 + C 0.833054793727 0.833561953786 0.666671797193 + C 0.834085026853 0.665979490126 0.833181850243 + C 0.666546082215 0.835733241163 0.833802096181 + C 0.751396235926 0.745449514305 0.753138906702 + C 0.917222300648 0.915986608176 0.750301396217 + C 0.916207123365 0.750337916863 0.916148177743 + C 0.749191045963 0.919473797624 0.915529253076 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8e04fadf573c1d23eb7c189e5fbf15c0558bc1dd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_007_s-0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_007_s-0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..77db5b755876f15d062f40f2a1873e7978bd3bf9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso007' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..524499d269bf479cea178c3ecd94028300beaad7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_007_s-0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso007' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.647495000000 0.000000000000 0.000000000000 + 0.000000000000 10.647495000000 0.000000000000 + 0.000000000000 0.000000000000 10.647495000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001064829920 -0.001263059176 -0.002321733859 + C 0.162407830705 0.167157131099 0.001299398065 + C 0.165162993064 0.003861448513 0.168961996796 + C 0.001258311334 0.167307235257 0.167439486092 + C 0.084449813597 0.085291412927 0.082637654671 + C 0.251919057058 0.248889940041 0.084574006731 + C 0.253356915684 0.085580270527 0.250533584265 + C 0.084081990837 0.251843789777 0.252441760395 + C -0.000736476549 0.002660442018 0.335474723322 + C 0.167863210558 0.165001846986 0.332539514745 + C 0.165813912112 0.002168256629 0.501919715319 + C 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0.919322909982 0.750711173622 0.916874488786 + C 0.745782598112 0.918049461462 0.913491060952 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d3aff88a4a7799679677c262e4c439daaa7d3c7e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_009_s-0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_009_s-0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..13b109368ed84b3450e8e9eb3932c8d0a049e695 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso009' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e4870c77ebf4fa45dbef210edd5837d79c205cbf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_009_s-0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso009' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.647495000000 0.000000000000 0.000000000000 + 0.000000000000 10.647495000000 0.000000000000 + 0.000000000000 0.000000000000 10.647495000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000508545659 -0.000276357346 0.000289255101 + C 0.169046716431 0.171405088776 -0.001597123097 + C 0.166519613972 -0.001773364873 0.167623495288 + C -0.000813648407 0.166226537408 0.166093045304 + C 0.082937616434 0.082343893070 0.084532260241 + C 0.250416987879 0.248646181860 0.086701781072 + C 0.251669697356 0.082931795459 0.250985493991 + C 0.083020051016 0.248694734617 0.251558268665 + C -0.000394218532 0.002370131414 0.336962259922 + C 0.168526863700 0.166685662607 0.335155389962 + C 0.166644841391 -0.001608499578 0.498619527544 + C -0.001874330009 0.164964851239 0.498901102411 + C 0.085481364030 0.082322298753 0.420181250735 + C 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3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7c75e31ffaa06fb364a60c2a4f0a9d5aeb9370c7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_011_s+0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_011_s+0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..df56b5777de2d902498de2b49534fbe50d410e27 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso011' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6b48be1d4a80c378e91488f3cb090c37234f9ba9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_011_s+0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso011' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.754505000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ed7138db67e4ce7cd612e367e6a0d18e12b5cffa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_013_s+0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_013_s+0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1ed8adac342c971af29db9476536689deaee4552 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso013' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ccc85f1e0051d59981778b07756e2cd9089f37a3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_013_s+0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso013' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.754505000000 0.000000000000 0.000000000000 + 0.000000000000 10.754505000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e36c53af2a95c2b5578fbb4cdee6357d6a759957 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_014_s+0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_014_s+0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..547ccde6e788adc5b172acb73a8b7ac6161f89ca --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso014' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3692c0e21dd67f22535824061752b8ae3e059a65 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_014_s+0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso014' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.754505000000 0.000000000000 0.000000000000 + 0.000000000000 10.754505000000 0.000000000000 + 0.000000000000 0.000000000000 10.754505000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001346949645 0.001355454636 0.003225909001 + C 0.167326172564 0.164889598504 -0.003155757759 + C 0.166486097414 0.000153429691 0.164396522212 + C -0.003902659027 0.162542344330 0.168394830608 + C 0.085311474659 0.084341425790 0.080191673851 + C 0.253180592273 0.251755800634 0.082888466209 + C 0.250934812172 0.079953661180 0.250039959664 + C 0.085167950459 0.247927666895 0.250463996459 + C 0.000582597135 -0.001785649519 0.331554298575 + C 0.168274392277 0.164226321490 0.332650662338 + C 0.167092049915 -0.000071926475 0.503277721837 + C 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0.749627881579 0.914816647164 + C 0.750039103697 0.917554722982 0.914408123945 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ef038cf1de7c4301ce727371e1e5fad919833631 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_015_s+0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_015_s+0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..487853f2740b3dc048e4a310ef3f11ba5540eeb0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso015' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..84b9f6b346c0414c07652c06bf9bc808903ff13d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_015_s+0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso015' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.754505000000 0.000000000000 0.000000000000 + 0.000000000000 10.754505000000 0.000000000000 + 0.000000000000 0.000000000000 10.754505000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001125083080 0.003465375673 -0.001259833852 + C 0.167121709080 0.167069785736 -0.001579013309 + C 0.163719462401 0.001962156776 0.163082442468 + C 0.000780964798 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0.751531119079 0.581100599719 + C 0.746522445869 0.913778088211 0.582405530093 + C 0.666899101955 0.664646866447 0.665016740402 + C 0.831576471165 0.830356315487 0.667419725062 + C 0.834773176567 0.664585766759 0.833158176559 + C 0.667958001384 0.832835242990 0.836739299981 + C 0.751946899698 0.748543256944 0.751264622216 + C 0.918000689954 0.917441028293 0.750092721616 + C 0.916723307435 0.750962350055 0.918415893700 + C 0.746622675309 0.916722421331 0.915505427070 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3978338ff87580b7c8a4e2ba52c15eb935014c67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_018_s+0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_018_s+0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0ee6db83428fb71b3dabe0b8596fa1a73f8c38d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso018' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3c8175e6b766c347c21989cc782a78a4fc44599d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_018_s+0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso018' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ 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3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bf09220bbc24d741443ad04967fca730534c3bb6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_019_s+0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/strain_iso/frame_019_s+0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8c4e36f393283add89e680ab13b33ff85350609a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso019' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a25645b81b518b1320401ef0a85b1a9181312501 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_019_s+0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso019' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.808010000000 0.000000000000 0.000000000000 + 0.000000000000 10.808010000000 0.000000000000 + 0.000000000000 0.000000000000 10.808010000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001227757710 -0.001040862673 0.002926177326 + C 0.165746940025 0.167378137394 0.000164481118 + C 0.164168830375 -0.002036385868 0.167319220308 + C -0.001525607663 0.166814588472 0.168520430374 + C 0.085819267212 0.079645647425 0.080664181101 + C 0.248541294851 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0.663040320266 0.667222666761 + C 0.831410041932 0.833908004951 0.668324002702 + C 0.829174413324 0.667572755874 0.833715320334 + C 0.669516505478 0.834773928616 0.832977180267 + C 0.752226994948 0.750340686265 0.748342199062 + C 0.919030053813 0.918638060736 0.749112914458 + C 0.915934155937 0.747107971974 0.919590518137 + C 0.749210169336 0.913383684565 0.913625149804 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..606e0f6159b820db0e92905f1328abf927987087 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso020' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d89ec3e6e8b5ca089def401668e8f3e264d73dd8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso020' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.808010000000 0.000000000000 0.000000000000 + 0.000000000000 10.808010000000 0.000000000000 + 0.000000000000 0.000000000000 10.808010000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001974332831 -0.001129510402 -0.000534277783 + C 0.165282059529 0.165032172270 -0.000814133035 + C 0.166867385408 0.001286502219 0.168570749461 + C -0.000509533637 0.167542814962 0.168970537671 + C 0.082673101354 0.084384598725 0.085332283842 + C 0.246177343817 0.250143009348 0.081489514477 + C 0.248914731394 0.087981701469 0.250843070607 + C 0.081745068712 0.248957185727 0.251622288979 + C 0.001987435957 0.000337558331 0.334534376633 + C 0.166410050225 0.167565336594 0.332828699830 + C 0.167487699113 -0.001758837433 0.499307119628 + C -0.000217066157 0.167330595570 0.500472157948 + C 0.085405727801 0.083910232347 0.419938621730 + C 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3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fe14fcc41aafb732730345a2cf5992dc49332dfb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_001_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_001_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..af0f53a8248c6620c74f0772c7793d8feba74dde --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1001' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..74253e11e762192545f46fff1daf3dea555c2fa4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_001_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1001' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000142377852 -0.000485928468 0.000350645358 + C 0.167106141817 0.165755053178 -0.000608438233 + C 0.166726399590 -0.000147763103 0.166658816392 + C -0.000398581407 0.167077561898 0.167030086878 + C 0.083364185916 0.083860032337 0.083551775228 + C 0.249598498989 0.250172297348 0.082885299224 + C 0.250410452435 0.083310005649 0.249913623791 + C 0.083015171692 0.250571227614 0.249927796710 + C -0.000200134484 -0.000164533011 0.333582052699 + C 0.166837418963 0.166859514350 0.333534632746 + C 0.167667343052 -0.000189895812 0.499760656607 + C -0.000380232094 0.166954480620 0.500527507846 + C 0.083280091834 0.082940773537 0.416281431074 + C 0.250303986911 0.250347282577 0.416920453354 + C 0.249689043217 0.083441809795 0.583387854317 + C 0.083435514717 0.250407171656 0.583437807471 + C 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0.750379684743 0.916779581217 0.249170655986 + C 0.666907490142 0.666396813902 0.333928813764 + C 0.833040095535 0.833035877356 0.333586174942 + C 0.833689807720 0.666876039325 0.499212411309 + C 0.666918061134 0.832850056980 0.500109931834 + C 0.749334765706 0.750208542261 0.416289786513 + C 0.916067360690 0.917000196307 0.416779574115 + C 0.916379788430 0.750678057588 0.583127440229 + C 0.750015002184 0.916792315413 0.583043796872 + C 0.666886803240 0.666417413164 0.666474330286 + C 0.833970022727 0.832847123609 0.665539304583 + C 0.834086037284 0.667857830087 0.833143972869 + C 0.665761686739 0.833188260921 0.833199596790 + C 0.749911258835 0.749479773833 0.750270797656 + C 0.916911740667 0.915968411541 0.750326696912 + C 0.917625775620 0.750080347786 0.916509052817 + C 0.749933649559 0.916954142962 0.915858017192 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d42d7f91ff84254dd47bf80abc80441ab40417ee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_002_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_002_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6bfa174ca37dbbed3d2ceb41ccdc7e8b4454eb8c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1002' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a96c041563b04fcb13da244b8b0371140fd1691b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_002_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1002' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000076810907 -0.000182442739 0.000863388942 + C 0.166585285144 0.167445980568 -0.000515718483 + C 0.166941061194 0.000149238512 0.166260607771 + C 0.000082887634 0.167233211306 0.166515376271 + C 0.082542770466 0.083325127172 0.082911679705 + C 0.249840042548 0.249961878437 0.082536374070 + C 0.249245090020 0.083558577159 0.249755761753 + C 0.082134966666 0.250366715277 0.250127263693 + C -0.000333555193 -0.000615283717 0.333723861273 + C 0.166829899366 0.167779928176 0.333529664797 + C 0.166847819429 -0.000077996416 0.500381635299 + C 0.000292068592 0.167251530235 0.499756413925 + C 0.083129890911 0.083109474268 0.417036165649 + C 0.250700109541 0.249785608591 0.416468192819 + C 0.250146751343 0.083218502243 0.583778176644 + C 0.082281199285 0.249613725331 0.582967752390 + C -0.001084177185 -0.000450256258 0.666239063585 + C 0.166572701311 0.167186695585 0.666552163045 + C 0.166185023026 -0.000026611785 0.833823555566 + C -0.000456012904 0.166241204147 0.833594313129 + C 0.083229821458 0.083635867999 0.749993623590 + C 0.250327849569 0.249516363838 0.749994353495 + C 0.249901555923 0.082765213100 0.915936137768 + C 0.083653746863 0.249836018885 0.916189010241 + C -0.000044939229 0.333860395691 -0.001065665753 + C 0.165967368148 0.499568784954 0.000682730056 + C 0.166798704319 0.333691859284 0.166133930979 + C -0.000523098718 0.500209239191 0.166693895118 + C 0.083589729380 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0.916645904043 + C 0.750603010823 0.583525363320 0.917032314188 + C 0.666245726103 0.666911480681 0.000340488849 + C 0.833063897163 0.833594776362 0.000264548995 + C 0.833076557041 0.666142057550 0.166113387379 + C 0.666707086040 0.833486127403 0.166296362101 + C 0.750012421896 0.750266581178 0.083622180504 + C 0.917391776526 0.917263330919 0.082865483865 + C 0.917453315676 0.749751903325 0.250488212696 + C 0.750031766483 0.916474091497 0.249155360779 + C 0.666586503827 0.665938051007 0.333785300082 + C 0.834042048714 0.832960979820 0.333474427971 + C 0.832994397009 0.666373009658 0.500361879592 + C 0.666648659816 0.834146177012 0.499774678778 + C 0.750466935956 0.750045516033 0.417038490800 + C 0.916457734017 0.916643510495 0.416612700271 + C 0.916276022281 0.750309354983 0.583637159614 + C 0.750277336088 0.917384807800 0.584010533969 + C 0.666491475241 0.666840973890 0.666375291707 + C 0.833344246013 0.833053102771 0.667423638122 + C 0.833503269858 0.666564793417 0.833891046898 + C 0.665652455187 0.832392251848 0.833705185803 + C 0.750028253644 0.750117020045 0.749380246658 + C 0.916655810807 0.917602798528 0.750385104018 + C 0.916745961380 0.749794853794 0.916482304059 + C 0.749005140693 0.916787048136 0.917061715311 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b26af12f1b5a6a19dfcce35784722a9291aeda59 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_003_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_003_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8623ab29da1e3e61aec6cec4ce4d091919538d1d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1003' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b6bc50e13e20219f1109e1b6727c8c29d30dee6b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_003_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1003' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000736201910 -0.000309044432 -0.000540820779 + C 0.166215610132 0.166691655746 -0.000973928677 + C 0.166953682104 0.000352235805 0.166549339974 + C -0.001159101257 0.166201093998 0.167242735228 + C 0.082035326474 0.083170954391 0.082781982629 + C 0.250375932297 0.249684555671 0.083522079255 + C 0.250264209148 0.084191302607 0.249905176178 + C 0.083509038580 0.249306113691 0.250556216037 + C -0.000355344757 -0.000262010169 0.333322938139 + C 0.165936415127 0.166773558559 0.333785378130 + C 0.166803538839 -0.000742406114 0.499942150596 + C 0.000346710075 0.165789183830 0.499497819823 + C 0.083742894872 0.083459534359 0.416859158762 + C 0.250868841607 0.250218929436 0.416974062242 + C 0.251266585145 0.083233433998 0.582960525762 + C 0.083533219511 0.250205116825 0.583087227646 + C -0.000482383431 0.001079265686 0.666819382988 + C 0.166324509213 0.167094631484 0.666615669026 + C 0.166548508809 0.000262719779 0.832729706444 + C 0.000164763669 0.167560487248 0.833551153005 + C 0.083157549713 0.083096390393 0.749808270268 + C 0.249881336941 0.249823471389 0.750428142903 + C 0.249190164890 0.083736099454 0.916489259637 + C 0.083509460698 0.249473419349 0.917287464287 + C 0.000582018017 0.333781698218 -0.000707763188 + C 0.167054070214 0.500189166941 -0.000750056652 + C 0.166655313810 0.333503660634 0.166926490643 + C 0.000082824674 0.500136076730 0.167355205772 + C 0.083906192837 0.415327046559 0.083185011422 + C 0.249923067457 0.582514672193 0.083377339995 + C 0.250583477139 0.416158972124 0.250157182010 + C 0.082905418429 0.583019385093 0.250690306342 + C -0.000253507999 0.333549300294 0.332459014057 + C 0.167536827194 0.500281586976 0.333248061002 + C 0.166935588501 0.332674600771 0.500552532820 + C -0.000151380607 0.499904649325 0.499770275855 + C 0.083062026258 0.416991248767 0.416786238132 + C 0.250304526746 0.583329224049 0.416906457252 + C 0.249804294578 0.417708500066 0.582600724037 + C 0.083922501319 0.583972482689 0.582935165496 + C 0.001041619293 0.333798472238 0.667120427533 + C 0.166679759923 0.499898501935 0.666568821219 + C 0.166849140546 0.333988032088 0.833418051686 + C -0.000425868434 0.500385210290 0.833763737383 + C 0.083639220413 0.417014998087 0.749873409901 + C 0.249565933480 0.582927673381 0.749235836254 + C 0.250110713303 0.416627675552 0.916461084149 + C 0.081952332107 0.582750529170 0.917190375036 + C -0.000310543874 0.666835151704 -0.000649792276 + C 0.167338896123 0.833266036978 0.000135520230 + C 0.167753378092 0.667375217316 0.166523425091 + C -0.000277179789 0.833181223712 0.166904914610 + C 0.083284167772 0.749815323734 0.084018867980 + C 0.249946635879 0.917741140591 0.083375732438 + C 0.250834182971 0.750166956089 0.250449939526 + C 0.082994761680 0.916267751041 0.250214795792 + C 0.000461897600 0.666685476358 0.332732271126 + C 0.166031091316 0.832666509484 0.332507418880 + C 0.166717823269 0.667192338997 0.499993731527 + C -0.001056169871 0.833244201261 0.499923932812 + C 0.084312680474 0.749319158063 0.416484124099 + C 0.250797052930 0.916876917270 0.416929872476 + C 0.250053539126 0.750154164816 0.583696668316 + C 0.082955104047 0.917076936071 0.582691803095 + C 0.000153428639 0.666750182676 0.666378706154 + C 0.166656067061 0.833042453905 0.666165918453 + C 0.166501441575 0.666150832336 0.833484159174 + C -0.000537372906 0.833666001786 0.832781291904 + C 0.083068734270 0.749708156524 0.750619169577 + C 0.250154326673 0.916567734883 0.750233024690 + C 0.249015422695 0.749979846001 0.917599997280 + C 0.083395171716 0.916698398827 0.916922777488 + C 0.333751801347 -0.000933308426 -0.000786060406 + C 0.500098257775 0.166332643416 0.000613038624 + C 0.499852736011 -0.000903901848 0.166074192170 + C 0.332048558070 0.166557272434 0.166578644927 + C 0.416468338141 0.083837435305 0.083893336995 + C 0.583253720015 0.249002572812 0.083621755715 + C 0.583592823207 0.083477895323 0.250458592538 + C 0.416122405338 0.250938583023 0.249551711170 + C 0.333683404788 -0.000788406548 0.332898670831 + C 0.500708517263 0.166544762254 0.333725783854 + C 0.500110716470 -0.000049041284 0.500637253680 + C 0.333222755432 0.165834623817 0.499624689238 + C 0.416924208826 0.083518133402 0.415934464886 + C 0.582994887151 0.249728192996 0.416495902442 + C 0.582690443141 0.083039729414 0.582992892961 + C 0.417027162536 0.250378058738 0.583265203972 + C 0.333150154287 0.000065379082 0.666285125172 + C 0.499464147238 0.166227352019 0.666370052722 + C 0.499456371461 0.000075721689 0.833674290101 + C 0.332591767919 0.166678407958 0.833230569201 + C 0.416826235252 0.083327287745 0.749320811476 + C 0.582743486918 0.250013748050 0.750480693823 + C 0.582298763026 0.083494872713 0.917222512852 + C 0.416595165930 0.250257079944 0.916338160414 + C 0.333277559948 0.332575967892 -0.001095385155 + C 0.500440503598 0.499539765009 -0.000212843587 + C 0.499352190331 0.332674530556 0.166585441688 + C 0.332992441270 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0.000098433267 0.666142682438 + C 0.834016613056 0.167044759710 0.666711260181 + C 0.832194946424 -0.000459497233 0.833654687007 + C 0.667233381783 0.167184921882 0.832589471544 + C 0.750140899125 0.083807828809 0.749225149254 + C 0.916662973313 0.250127951779 0.749859468935 + C 0.915801251352 0.083181152177 0.916513734497 + C 0.749930813754 0.249736720201 0.916459670987 + C 0.666648114063 0.333540068501 -0.000142242203 + C 0.833141926489 0.500043152060 -0.000897540382 + C 0.833556226113 0.333333070228 0.166685213310 + C 0.667115565979 0.499087554654 0.165744400584 + C 0.750127933766 0.416663341344 0.083412847838 + C 0.916450739615 0.583643749965 0.083769105150 + C 0.916892805483 0.416544795599 0.249015190455 + C 0.750359422581 0.583904181229 0.250301167373 + C 0.666255657216 0.333648161103 0.333735412442 + C 0.834061684071 0.499590641097 0.333227523323 + C 0.833682493249 0.333360157963 0.499477933089 + C 0.666860394489 0.500270377364 0.500041100316 + C 0.750102600190 0.416545787356 0.417357386663 + C 0.916245821800 0.583058910026 0.416671799604 + C 0.917077354466 0.415967024965 0.582721102350 + C 0.749047879400 0.583348610048 0.582810809356 + C 0.666486987146 0.333642359681 0.666366908363 + C 0.833441398945 0.499860135544 0.666980709427 + C 0.833555335047 0.333010030046 0.833254531467 + C 0.667154351648 0.500183803789 0.832680608327 + C 0.750306334951 0.416159886636 0.750659991155 + C 0.917145172806 0.583468781177 0.750073466425 + C 0.916568997170 0.416983704304 0.916493422031 + C 0.750110069092 0.583740741223 0.916404164777 + C 0.666378753042 0.666108604111 -0.000497370688 + C 0.832479022843 0.833674342953 0.000845208178 + C 0.833999312655 0.665906885110 0.167005352150 + C 0.667331140244 0.833119890673 0.166714067578 + C 0.749061819900 0.750124631421 0.082836389249 + C 0.916759945341 0.915937200765 0.083586981695 + C 0.917145366169 0.749634062302 0.249468777413 + C 0.748992606746 0.916542185995 0.249728252530 + C 0.665941958970 0.666878337892 0.333123086449 + C 0.832830699954 0.833074211566 0.333833896149 + C 0.833615053240 0.666605912503 0.500289274376 + C 0.666124235139 0.833348458135 0.500068835777 + C 0.749780470746 0.750203466188 0.416302012216 + C 0.916904878379 0.916924520499 0.415303635230 + C 0.917222832307 0.748576005717 0.583045486858 + C 0.750479089821 0.916518415697 0.582648263722 + C 0.666155622343 0.667146484322 0.665768851261 + C 0.833860849968 0.833307587095 0.666109524656 + C 0.833060875118 0.666191372610 0.833738073638 + C 0.667008890669 0.832530062081 0.833144756509 + C 0.749596679907 0.750604387426 0.749369171518 + C 0.917416236382 0.916651109831 0.749457090736 + C 0.916350212978 0.749625446762 0.916071106251 + C 0.750044307476 0.916092927974 0.915647899164 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ccb419ee2cd4e0546d03cc41c21b06f2ad65626b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_004_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_004_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1287ec1e1ac2c2d719149c33245fea1025eaec6c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1004' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2faa1d90652708d61fa452fde8c17b4cb480d8fc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_004_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1004' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000177402332 -0.000842377440 -0.000351444196 + C 0.166241891931 0.166259594397 0.000934942109 + C 0.166693024749 0.000114648635 0.165836651576 + C -0.000305561692 0.166767265970 0.166187959577 + C 0.083757622112 0.082771378102 0.083199529887 + C 0.249726169685 0.250076778179 0.083034066876 + C 0.249873426022 0.083223002480 0.249656860220 + C 0.083559991528 0.250111386027 0.249958595484 + C -0.000201129957 0.000372182053 0.333223140714 + C 0.166523363570 0.166715582670 0.334126056762 + C 0.166040390521 0.000359712594 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0.750464606330 + C 0.916705316420 0.750658892625 0.916811238594 + C 0.750291647637 0.916277328011 0.917675291567 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..850ca92d3337440d54daf046f4130597f7003e02 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_005_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_005_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c21ede93939f11e04b9f0e591c6f432470ad595a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1005' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c0be62a4c0c6a30dcc86f1d4df274209d05c7778 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_005_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1005' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000219523840 0.000333145232 -0.000751418471 + C 0.166282262395 0.167245062932 0.000134048742 + C 0.165772460642 0.000485136870 0.166412586298 + C 0.000659432289 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0.583662343772 + C 0.749520989069 0.917141845177 0.583551223611 + C 0.666051338626 0.667231222701 0.667710537838 + C 0.833801436300 0.834000086332 0.666706556108 + C 0.832557001720 0.665805008667 0.833452519411 + C 0.666390066906 0.832906001178 0.833304015193 + C 0.750287629795 0.749321204772 0.749790263704 + C 0.917372147782 0.916164242416 0.750406392481 + C 0.916440178132 0.750255019979 0.917179388612 + C 0.750346360979 0.917091467901 0.916128589135 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4f7fbadf119d69c02eb424fc0eb6d0718212ea1c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_006_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_006_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cb43dc60ae10cbddef9114dd5d3ef4a779f09afe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1006' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9acb5e875f43e336f935a2782dcc6379cab6deb9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_006_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1006' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000520353101 -0.000398417491 0.000121269865 + C 0.166787331178 0.166893338267 0.000157441677 + C 0.166272399786 -0.000630720219 0.167074268143 + C 0.000086830473 0.167203708458 0.166645765380 + C 0.082676775834 0.083784753612 0.083160279128 + C 0.250159799765 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0.665864985382 0.666156174997 0.666861681527 + C 0.834110939749 0.833480535948 0.666929659808 + C 0.833341527381 0.666187086041 0.833104318125 + C 0.666100406635 0.832735861150 0.833521048930 + C 0.749475199522 0.750149310348 0.749391728459 + C 0.916805150463 0.916438331666 0.750657235554 + C 0.916817923043 0.750577414678 0.916313593722 + C 0.750026232754 0.916208257566 0.916473411250 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..41f8c953cada958737359ec7b9ff0a96258f408b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_007_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_007_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bc7cffd1c3fb02a56447129d6c9489cdd75d3b9f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1007' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a340d879de55a68f29ac43f475742988029a2933 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_007_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1007' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.832989784477 0.332880189672 + C 0.833484471101 0.666025114167 0.499776409450 + C 0.665660982234 0.833445669262 0.499766276582 + C 0.749304711362 0.750507246707 0.416055664471 + C 0.917039035459 0.916339108110 0.417414994570 + C 0.917016891197 0.749528993612 0.582904830132 + C 0.750282929261 0.916544071521 0.583254208716 + C 0.667261115252 0.666316844747 0.666709323321 + C 0.833779379401 0.833711390285 0.666592088278 + C 0.833198343201 0.665854212007 0.832839807031 + C 0.666815418758 0.833268908425 0.833368342715 + C 0.750485587146 0.749445227965 0.749889645686 + C 0.916754841119 0.916337650716 0.750668852030 + C 0.917091200262 0.750135563652 0.917505014382 + C 0.749299647099 0.916663056592 0.916837836169 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0250e07a6bd8c69efd6d6d30dfcd9e4c803cb447 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_008_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_008_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..96eb4a07cdfe256d0b1f3a2f5015a6e310e7cf38 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1008' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..530f190ad16f80b5c43acc644ff4729e58ec74f1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_008_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1008' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000427322235 0.000140507682 -0.000517046301 + C 0.166989326847 0.167160935786 0.000127246706 + C 0.165800954203 -0.000451730456 0.166930525186 + C 0.000009904982 0.165407904580 0.167247374257 + C 0.083397185546 0.082950623930 0.083798222408 + C 0.249683422104 0.249678323466 0.083500772195 + C 0.250832183188 0.084091948032 0.250168073778 + C 0.083549381207 0.250369824751 0.249412679341 + C 0.000300975767 -0.000342992930 0.333482140953 + C 0.166560383316 0.166900854279 0.333388516711 + C 0.165230805406 0.000083586446 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0.750651116489 + C 0.915853286407 0.749688836372 0.916354057974 + C 0.749962692102 0.916638485070 0.918066647554 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3e78aa54879cf09b72ab7b1c7f2ae40d9d27ddf8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_009_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_009_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6b2a03556f858bfcd5fddc7febb2ebc12bbd4e73 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1009' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e619c8986835a973716d2d16ce1d64a9a3043762 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_009_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1009' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000503330471 0.000106985298 0.000288060809 + C 0.166665932154 0.166718148107 -0.000488182831 + C 0.166716421921 0.000238949162 0.166819736746 + C 0.000266424121 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0.583188063418 + C 0.749823738121 0.916217379034 0.583263276516 + C 0.666403902260 0.666194265636 0.667550775082 + C 0.833551300260 0.833600782688 0.667079431627 + C 0.833693596961 0.666473642672 0.833460682470 + C 0.666540963235 0.833538203731 0.833492987051 + C 0.749821203504 0.749378890420 0.750068328687 + C 0.916571222555 0.915783397698 0.750237202957 + C 0.917117718957 0.751181364581 0.916483881178 + C 0.749748288993 0.916148294070 0.916764153774 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..90b775c299fd45326ec8dc4140be5ac4d5e12bac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_010_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_010_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bdb2a947ad5f32b747d1b60532e4c3440bf79c44 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1010' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e0c2ebb32a9b304ded789f8c20a232654dd7977b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_010_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1010' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.749877434574 0.916244064468 0.250092095716 + C 0.666571923486 0.667385508510 0.333492487631 + C 0.833429426652 0.833754157127 0.333843973282 + C 0.833699469720 0.667329905370 0.500284404454 + C 0.666745001152 0.833912331587 0.499957529137 + C 0.750015534303 0.750804400017 0.417424504312 + C 0.916662846553 0.916454746483 0.417350328708 + C 0.917040658984 0.750147454095 0.583182939580 + C 0.750154983917 0.916656523474 0.583022923942 + C 0.666726961185 0.666790685004 0.666491264804 + C 0.833755642318 0.833935535180 0.667119847535 + C 0.833204257366 0.667019821280 0.833369760488 + C 0.666089269237 0.833647663479 0.833401612766 + C 0.751211825064 0.750680904057 0.750332282103 + C 0.916783090600 0.916743165244 0.749531030089 + C 0.915854131751 0.749592300201 0.916644371078 + C 0.749016195085 0.916412334458 0.916550970455 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..de2eb8f755749dd627b88b5c70f09def151da746 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_011_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_011_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1b767f71025326273edf910e61aa8daa0ab3e569 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1011' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7c08907e792af3d38828b8c877afbbf6ae204cc2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_011_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1011' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000100657207 -0.000309187739 -0.000159570981 + C 0.167472149252 0.166976051435 -0.000261798326 + C 0.166634731432 -0.000013229294 0.166307842522 + C -0.000359373058 0.167138830025 0.166470524074 + C 0.082821840769 0.083313176178 0.083388472925 + C 0.249078261740 0.249980961425 0.083738893531 + C 0.250210835149 0.084375196297 0.250584575966 + C 0.084010342036 0.251308329098 0.250354245520 + C 0.000076193911 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0.666753613164 0.832635195166 0.833279718855 + C 0.750090835378 0.749465190058 0.749831726912 + C 0.916008144385 0.916950421561 0.750077541966 + C 0.915897680981 0.750164220569 0.916640263084 + C 0.750241292535 0.916483724683 0.916292178581 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cf640499048f2b3695a2c72686acfd5273991f09 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_012_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_012_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..919e334044928c6b94d186aa58cbaf14eaa53b4c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1012' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..129c51569ff46defd7d930174b68e26efe775ed7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_012_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1012' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a3dbd34bb5ea3b714dd4b9955a87c9dcc498b193 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_013_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_013_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5d85e7f5dff73f035e016df2cb2dd376a2792166 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1013' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7ef11583f1ec029b315f5e7df831c083c1c641e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_013_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1013' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001192240573 -0.000503968210 -0.000030230858 + C 0.166828655339 0.166791709891 -0.000088656997 + C 0.166580338113 -0.000109770987 0.166145250977 + C 0.001004681438 0.166563876779 0.166945580316 + C 0.083176968107 0.083167571408 0.083120529080 + C 0.249275840675 0.249924950406 0.083143160614 + C 0.250547390201 0.082774179928 0.249730330260 + C 0.082913540572 0.250674016631 0.249593772337 + C 0.000262732382 0.000453304118 0.333265057980 + C 0.166023357162 0.166029271162 0.333735054698 + C 0.166077659088 0.000183172886 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0.749916736313 + C 0.917144850845 0.750197787349 0.916801221845 + C 0.749825244744 0.916775267552 0.917224022388 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1d6daf5c3a332ac2c9d4369af35f1bef6e39e693 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_014_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_014_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..94dfe2b4b9bfc73151e7448c9f33cd8b96667e88 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1014' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6a308b0744267833899099c0bfb7631c5f64bc3d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_014_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1014' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000025331959 0.000248189162 0.000021661563 + C 0.166724887414 0.167471923538 0.000561503612 + C 0.166703767786 0.000100202826 0.166338720445 + C -0.000080820272 0.166811231561 0.167064112508 + C 0.083683403839 0.082815036419 0.083789824657 + C 0.249958520849 0.249538832186 0.083957753826 + C 0.250683711334 0.083456568069 0.250331181012 + C 0.083691920946 0.250652169028 0.250340187144 + C -0.000620357106 0.000939074736 0.333831257307 + C 0.166428593493 0.166185578417 0.333569205416 + C 0.166536650762 0.000154189026 0.500347353911 + C -0.000264667736 0.166145169614 0.500180272156 + C 0.083084109964 0.083401596012 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+K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c21d03429f16af4c8f788c6d3004071b0301fbe5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_015_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_015_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4c6a4e939fca8bbe77c9dbad96a18abbfb062089 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1015' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5ca32b6ca755917c90c6799a1d7ba056607a9fbd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_015_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1015' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000229887942 0.000495189433 -0.000269309059 + C 0.166465662088 0.166164780232 -0.000243690833 + C 0.166436515979 -0.000319054889 0.166321989451 + C -0.000126625916 0.166534387293 0.167542347397 + C 0.083149151882 0.083494136163 0.083063787045 + C 0.249724513702 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0.666637896049 + C 0.834136456817 0.833085311674 0.667324140980 + C 0.833610475437 0.666651499360 0.833586787374 + C 0.666788741420 0.833499651752 0.833236673641 + C 0.749672185540 0.749843439342 0.749213557154 + C 0.917060063701 0.916089541177 0.749898305273 + C 0.916969463154 0.750392204802 0.915837467556 + C 0.749957084349 0.916881480562 0.916690970988 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8ff241a1ea17604a1b44337aa65de0a4a55f9f6d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_016_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_016_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c9e50f36ac02864efed78254c3de244f445bbde1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1016' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..519b6307554876b0b6458aaf0f3226bcece3e115 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_016_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1016' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.833876430505 0.833839916058 0.332779426393 + C 0.833943047854 0.666499422832 0.499647215430 + C 0.666587548969 0.833721674813 0.500252529756 + C 0.749880671707 0.750391396069 0.416732015971 + C 0.916398948012 0.916335839976 0.416858347278 + C 0.916628110580 0.749357300648 0.583729166196 + C 0.749775593389 0.917410578286 0.582677791802 + C 0.666582231288 0.666339604857 0.666210904345 + C 0.833105882293 0.834160624058 0.666733655813 + C 0.832963410878 0.665812247262 0.832529033480 + C 0.666416006381 0.833037245125 0.833228646525 + C 0.748938331090 0.749957162137 0.750480202680 + C 0.917424932832 0.915781494184 0.749625552397 + C 0.916267529268 0.750068087762 0.916096732797 + C 0.750786030861 0.916687002370 0.916609127049 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5e241bad2303c5cff07817f2dbe0157fe658538e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_017_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_017_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..16b1bc8d401b320cefd7047118830f2c00cd5ff5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1017' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..45d3ff7fe05c070e32fe10f243b1d1da5a28e6f6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_017_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1017' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000744189204 -0.000007498189 0.000187040186 + C 0.166315859138 0.166026304988 -0.000285189062 + C 0.167688522493 0.000295776539 0.166794941985 + C -0.000456206612 0.167092445006 0.166032289845 + C 0.082601132394 0.083072195532 0.084246561495 + C 0.250886783587 0.249789161327 0.083018316504 + C 0.249233547313 0.083369792882 0.250075699819 + C 0.083702250376 0.250425524490 0.249907755388 + C 0.000259801829 -0.000327370745 0.333584264337 + C 0.166429664481 0.166881346844 0.333510186583 + C 0.166698814889 0.000371245546 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0.916862027893 0.750457675732 0.916265946011 + C 0.749730175364 0.917393033105 0.916589806624 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9437d120071f99f3864e8ec987236b77eb81b51b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_018_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_018_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..631304ab2cf4a84dd7b58134d9d26ab44f1d9117 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1018' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..50ba0d3e30436053a4ef985323dd46ecef2ada14 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_018_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1018' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000014078604 -0.000081816522 0.000529404177 + C 0.167214189646 0.167186808756 0.000012413612 + C 0.166259024401 0.000899548209 0.167066773655 + C -0.000213372106 0.167331940401 0.166416405516 + C 0.083992478929 0.084024055971 0.082902774146 + C 0.250271824270 0.250365475518 0.084555139333 + C 0.249653162734 0.084002683523 0.250008104858 + C 0.082753310820 0.249943936469 0.250001151650 + C -0.000494762262 0.000145861891 0.333780865926 + C 0.166777964982 0.166413492155 0.333263960346 + C 0.166664543801 0.000101542672 0.500518564042 + C 0.000127062776 0.166011262205 0.499737257699 + C 0.083410906014 0.083858576061 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0.917631620988 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..490eae8ad7751b5082912324a447512945074b6c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_019_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_019_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cc7e0124b4a93ef2d48ee554f3b5d9ec6288bc48 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1019' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ffc196ec0a1d62e85383feda7e08f69400fa83dd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_019_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1019' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000630238445 -0.000195765117 0.000045914896 + C 0.166524935635 0.167168474695 -0.000144144440 + C 0.166557078124 0.000380631957 0.167512714542 + C 0.000657648058 0.166602815679 0.166643531347 + C 0.083355162716 0.083402018227 0.082937413272 + C 0.250437619755 0.250096537299 0.083312374456 + C 0.249406062342 0.083362436318 0.249115404026 + C 0.083061559974 0.249736894820 0.250134097371 + C 0.000878352502 0.000267221505 0.334010093483 + C 0.166968139507 0.167192343468 0.334201068757 + C 0.166324718796 -0.000372443900 0.500312499253 + C -0.000001718743 0.166769626125 0.499883811376 + C 0.083054733802 0.084090629226 0.416152760904 + C 0.250320714073 0.250244943597 0.415928878938 + C 0.249611821171 0.083023693785 0.583597133031 + C 0.083161837629 0.249960008501 0.582652253361 + C 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0.499999752587 + C 0.666687028002 0.500840574608 0.499161291883 + C 0.749868758313 0.417268534351 0.416553699890 + C 0.916586608012 0.582943996344 0.416230910485 + C 0.915813543703 0.416372668326 0.582871061090 + C 0.750055153179 0.582965298476 0.583109246339 + C 0.666455375482 0.333310828342 0.666419716729 + C 0.832837217975 0.500040074032 0.667165443985 + C 0.833393358656 0.333048397141 0.833275793662 + C 0.665708516601 0.499934864616 0.833146269335 + C 0.749563844333 0.416315251681 0.749808319549 + C 0.917130388878 0.583843594251 0.749566337183 + C 0.916424597060 0.416436505954 0.917044923613 + C 0.750067987362 0.583376689030 0.916917233256 + C 0.666387994856 0.667303937284 -0.000000815184 + C 0.832933411622 0.833226034836 0.000575613646 + C 0.833134687349 0.667110343799 0.166374476314 + C 0.666308913327 0.833641527619 0.166258306438 + C 0.750384328684 0.750164295860 0.082925150017 + C 0.916633285327 0.916410254046 0.083496391252 + C 0.917548732943 0.749826789738 0.250249404856 + C 0.750011419793 0.916677907533 0.249922808560 + C 0.666266041750 0.666823259485 0.333198419891 + C 0.832910569067 0.833807201786 0.333379595189 + C 0.833226754996 0.667292802829 0.499142098152 + C 0.667261387162 0.832922068989 0.500098837744 + C 0.749725229533 0.749568731408 0.417280574958 + C 0.917533976529 0.916563299855 0.416823415897 + C 0.916693295604 0.750808572487 0.582345972130 + C 0.750176209439 0.916326919767 0.582232518446 + C 0.666498210402 0.667530160168 0.666360130273 + C 0.833702815394 0.833893408185 0.666660734136 + C 0.833389615745 0.665864733246 0.832998708596 + C 0.667090462398 0.833361685402 0.833504972171 + C 0.750062217353 0.751024205188 0.749798841309 + C 0.917416788171 0.916729045520 0.750791607782 + C 0.916094300491 0.750086278015 0.916482718071 + C 0.750065167898 0.917237817149 0.916843663959 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3115a20d7450187602adf3ff234dc8c1bcabc6a3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_020_amp0.005", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_020_amp0.005", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0e7618cc818d05aacf85831ea3c2e8b533b25463 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1020' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4fbc4f0f1de879248b7392809e21501d9f1922e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_020_amp0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1020' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000570218994 -0.000313158160 -0.000384466152 + C 0.166674191699 0.166648606589 -0.000086842056 + C 0.166218749778 0.000560065223 0.166497132417 + C 0.000666329372 0.166672620954 0.166969642524 + C 0.083593920962 0.082948194215 0.083504907449 + C 0.250901005955 0.250117564832 0.083754451331 + C 0.250323928532 0.083476801074 0.250087131445 + C 0.083589064367 0.250356640756 0.249368206683 + C 0.000115551299 -0.000086009663 0.333150393961 + C 0.167272200906 0.166324106977 0.332681632997 + C 0.167038461931 -0.000663673421 0.499099176209 + C 0.000424384492 0.166740829012 0.500220876379 + C 0.083126610796 0.082686475034 0.416112612273 + C 0.249872820811 0.249405474788 0.416810135925 + C 0.249783918354 0.083419790696 0.583405825684 + C 0.083514063898 0.250233381239 0.583172647140 + C 0.000085958913 0.000110273866 0.665531777260 + C 0.166968753269 0.166736726566 0.666930216272 + C 0.166065394077 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0.833153178581 0.333878673660 + C 0.833253447674 0.666279252576 0.499693092598 + C 0.665251835079 0.832860572857 0.500493991857 + C 0.749727781157 0.749782943481 0.415577136629 + C 0.915904664147 0.917222712447 0.416955094889 + C 0.916060443402 0.749705367540 0.583319702671 + C 0.749441114040 0.915730238350 0.583258942908 + C 0.666934215757 0.666943209663 0.667075617879 + C 0.832607439837 0.833360387772 0.666541233827 + C 0.833292579812 0.666567712535 0.833024741529 + C 0.665256615992 0.833876193356 0.833487519935 + C 0.749306471457 0.750221068897 0.749790998595 + C 0.916470903506 0.916307627978 0.750250878643 + C 0.916292952261 0.749487508323 0.917195469961 + C 0.749916418368 0.916597754233 0.916990217793 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5f2ea5956d0a1859855b9afdccbca5c8d26146fd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_021_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_021_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..65cd3d44c9eef38deac1fa3627d287a4558444a7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1021' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..fec2a674f157a3b9b4bc337f043e8fa55945829c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_021_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1021' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000623854500 -0.000437485443 0.000285688505 + C 0.165226261469 0.166873281980 -0.000706206391 + C 0.167466099049 0.000510852562 0.167054058833 + C -0.001501690168 0.166570044486 0.165566520362 + C 0.083298884307 0.081169722758 0.081893437746 + C 0.251111142518 0.250344877279 0.083002695218 + C 0.249150786541 0.082320106609 0.250187043973 + C 0.083012211653 0.251445329580 0.249827339763 + C 0.000054873836 -0.001297545527 0.332996262756 + C 0.166832063737 0.166318301363 0.332879517303 + C 0.166972161130 0.001415590395 0.500135472732 + C 0.001069233047 0.167247549180 0.501013319666 + C 0.082763554880 0.083139961223 0.416477176366 + C 0.250510491764 0.250740503525 0.416783530690 + C 0.250819275374 0.082806904516 0.584160711665 + C 0.084282599236 0.250633114985 0.583458713937 + C 0.000666595021 -0.000835440113 0.666852034636 + C 0.166947491334 0.165424244778 0.667110161904 + C 0.165499655429 -0.000399886270 0.833370489636 + C -0.000682867381 0.166743812764 0.833395530315 + C 0.082566880068 0.083864100980 0.749285901782 + C 0.252138093986 0.249897692904 0.748905434871 + C 0.249080140392 0.084405738216 0.916284317681 + C 0.082058906824 0.250797787821 0.916278316150 + C 0.000610615373 0.334207612397 0.000256484010 + C 0.168905623209 0.498388241760 -0.000764367886 + C 0.166427483408 0.335446382141 0.168346885777 + C 0.001204271439 0.499257897448 0.166033534492 + C 0.082559050523 0.415934560426 0.084728254002 + C 0.249772201548 0.583229139179 0.084056991671 + C 0.248445446244 0.416715863771 0.248974982031 + C 0.083058204915 0.582785327825 0.249403812031 + C 0.000210804417 0.333540055511 0.333127912728 + C 0.167013068258 0.499188286571 0.333970269946 + C 0.166473975309 0.332881353554 0.499257304166 + C -0.000225584021 0.501748097614 0.499940833782 + C 0.082263897266 0.417525295829 0.416225653270 + C 0.250265170549 0.582767348332 0.417863539217 + C 0.249447939672 0.417972953910 0.582352807603 + C 0.083059614629 0.584641618340 0.583490490818 + C 0.002122666986 0.333081823709 0.666906871183 + C 0.168447013617 0.498585250709 0.665136202193 + C 0.165923270557 0.334093423689 0.831828940115 + C 0.000557937629 0.500492203247 0.835215765100 + C 0.084310330741 0.417006868739 0.751270098996 + C 0.250503601478 0.582903401500 0.748930374940 + C 0.249467932339 0.416629217947 0.916830219984 + C 0.081338009907 0.583128155934 0.916693376105 + C 0.000511669419 0.668186899245 0.000173491763 + C 0.165816687341 0.831634352506 0.000642006315 + C 0.165854511392 0.667476718977 0.167972544764 + C -0.001442925676 0.833850941556 0.167874612102 + C 0.084285617536 0.748040949970 0.082535602238 + C 0.248803681426 0.917155847823 0.083719583799 + C 0.247478841344 0.749718875225 0.250748266359 + C 0.083471615729 0.916803351948 0.249658916282 + C -0.000989571948 0.666650728134 0.333382014252 + C 0.167241617158 0.833984207013 0.333413570152 + C 0.167689849887 0.666316302525 0.498650570442 + C 0.000445802887 0.833451434029 0.500464378577 + C 0.082151713533 0.751673484804 0.417330625562 + C 0.249730869180 0.915792493089 0.417673258023 + C 0.248970404839 0.752113227572 0.582760298159 + C 0.084941131870 0.916494277371 0.584810528650 + C -0.000686728817 0.666684269114 0.667418698561 + C 0.167285372523 0.834361986575 0.666211127825 + C 0.166745919421 0.667833275933 0.832674277636 + C 0.000535035101 0.833128529820 0.833525721060 + C 0.083412344843 0.749263355620 0.749756384271 + C 0.250135438045 0.916570671901 0.751469709326 + C 0.250943795493 0.750270984486 0.915953512585 + C 0.082563290261 0.918511177493 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0.832877125444 0.166664044620 0.332107246166 + C 0.834495281801 0.000817440467 0.500752952191 + C 0.667937385115 0.166267319545 0.499717392935 + C 0.751597867986 0.083924612749 0.414592821399 + C 0.917091693277 0.249456407756 0.417506001144 + C 0.917048117437 0.081706809864 0.583584553005 + C 0.750196829948 0.250339652824 0.583871160501 + C 0.668064635043 0.000386775993 0.666688065097 + C 0.834406099948 0.168762490163 0.667521793061 + C 0.833526031331 0.000404196383 0.833572604205 + C 0.666683971980 0.168690001712 0.832633348870 + C 0.751079250377 0.083215721014 0.748616559976 + C 0.916490685222 0.249489042301 0.750539741443 + C 0.916751986004 0.082378257300 0.918041311946 + C 0.751018721619 0.251482156371 0.916888108274 + C 0.666633274397 0.333990805049 -0.000539645847 + C 0.833454872960 0.499835830390 -0.001365325032 + C 0.833452439496 0.332921253255 0.166440003585 + C 0.667006620826 0.501189172165 0.165873497719 + C 0.749685489006 0.415951702928 0.082557536130 + C 0.916111046684 0.583149752095 0.083880825770 + C 0.916966120703 0.415679042146 0.251209382603 + C 0.750882545843 0.582491182459 0.251143921962 + C 0.666972188032 0.333187127088 0.333667956307 + C 0.833309250728 0.500509371698 0.333508378211 + C 0.833018011352 0.331440214224 0.500492647921 + C 0.666317488760 0.500726984964 0.500450121542 + C 0.749675110540 0.417622641053 0.416858089582 + C 0.916819589615 0.583204269987 0.418239936186 + C 0.916000124541 0.416365129859 0.582177053411 + C 0.750679124453 0.582789319684 0.582894088794 + C 0.666183593466 0.333391946469 0.665497841711 + C 0.831237038346 0.500427720809 0.664691563680 + C 0.834131518348 0.334789765208 0.833179867485 + C 0.667881032564 0.499977332567 0.834827811568 + C 0.749573668020 0.414456703290 0.749925323106 + C 0.918262744784 0.583833256991 0.749518434512 + C 0.916974022212 0.417574175160 0.916586658781 + C 0.752454340796 0.582849810339 0.917603505020 + C 0.667378690998 0.666012683464 -0.000396636078 + C 0.834284738480 0.833468636471 0.000315925359 + C 0.831804534760 0.667279692230 0.166935143299 + C 0.666606943255 0.833670583930 0.166284255951 + C 0.749446871784 0.749773959881 0.082899539129 + C 0.918704354323 0.917518802662 0.082428306771 + C 0.918569569201 0.749595498915 0.250027525808 + C 0.750838629282 0.914825727928 0.249778501218 + C 0.666130890710 0.666858312382 0.333679141840 + C 0.833261135067 0.833217785910 0.334328690190 + C 0.833615069555 0.666705378011 0.500138183900 + C 0.668382290438 0.833494695801 0.499519251934 + C 0.748216055426 0.748659996847 0.416230234656 + C 0.916565389362 0.916147442800 0.416994807940 + C 0.916135400388 0.749145416998 0.583905844160 + C 0.751279688344 0.915632027289 0.583561083883 + C 0.664886454856 0.665288722427 0.666116469650 + C 0.834393898171 0.832605638698 0.665904027217 + C 0.833367056613 0.666701321008 0.832599634172 + C 0.668522775037 0.833085353357 0.833439477602 + C 0.749624540195 0.750411149951 0.751154058088 + C 0.918221347254 0.915954335412 0.751028684400 + C 0.917180339052 0.750910696766 0.916580806212 + C 0.749825211874 0.917541084614 0.917558819275 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ac3e67a670d3c2a1453ce8caa98d25fd3ba28caf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_022_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_022_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e62ae0b55f190f53b3f791de4e13678aaef3bcc5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1022' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8335ab9d755fe80067a3a40a6552296a1e025fda --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_022_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1022' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001463153503 0.000185541123 -0.000099910875 + C 0.164367952920 0.165160956417 -0.000368425012 + C 0.165637735790 0.000760798585 0.165442462423 + C -0.000468464936 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0.584346468576 + C 0.749592104391 0.916330483863 0.582551014893 + C 0.667402457870 0.666270939067 0.665901333027 + C 0.833835413524 0.832494929033 0.666359235313 + C 0.833433422918 0.666066321382 0.832873984973 + C 0.668101096347 0.833142477151 0.832997264779 + C 0.749836346941 0.750424684598 0.749033862552 + C 0.917065896085 0.916905728614 0.748328515668 + C 0.918343384360 0.751365118737 0.915918546928 + C 0.748951101264 0.916879778990 0.915334208683 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a6d36fd04a8b97b39e72d83eff6f4062ee41780b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_023_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_023_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..9fc50559742fb623191d883a60a0e6d3fccef121 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1023' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..caa78a609faf55e0ec7cdec04efb33e0c5fb8084 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_023_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1023' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001274911647 -0.000437766317 0.001515565768 + C 0.165896268227 0.166561814704 0.001184200174 + C 0.166364601925 0.000254267585 0.167687747646 + C -0.000519621952 0.165487581450 0.165303513133 + C 0.083878546631 0.083696643666 0.084325449185 + C 0.249743907374 0.248662987331 0.081134704882 + C 0.252680088342 0.083825738733 0.250127830816 + C 0.083593719989 0.248662425055 0.249257198401 + C 0.001629128238 0.000615220340 0.332619757352 + C 0.165520217430 0.166184754594 0.333038565884 + C 0.168581577456 -0.000175934376 0.498888373251 + C -0.000054763446 0.166913688878 0.498803339335 + C 0.083709153850 0.084463055745 0.416796253886 + C 0.249255148910 0.249505774752 0.415116497545 + C 0.249874932031 0.083623754749 0.582495437263 + C 0.085145967808 0.250740378932 0.581657997067 + C 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0.501159455424 + C 0.666611602072 0.499872542961 0.499413758134 + C 0.747794562640 0.416732521836 0.416003299386 + C 0.915661761869 0.583727868097 0.415310426838 + C 0.917419941960 0.417118586408 0.582959355937 + C 0.749940837069 0.582221081119 0.584034518833 + C 0.666841757070 0.333578030048 0.667135679263 + C 0.832733001202 0.498580452037 0.667561273129 + C 0.833976935252 0.332833044759 0.833715643584 + C 0.667842232912 0.501064106909 0.832805757559 + C 0.748608764559 0.415435739520 0.749708694502 + C 0.918033190481 0.582652606848 0.749442736330 + C 0.916090168117 0.416169768436 0.916656175270 + C 0.748803803220 0.584346659150 0.916531332513 + C 0.668983398350 0.665569973836 0.001485717383 + C 0.834633534621 0.832948617878 -0.000369181024 + C 0.832472387799 0.665816445729 0.166666100411 + C 0.666686006901 0.831835944989 0.168809929281 + C 0.749757483546 0.750061314155 0.082748119397 + C 0.916417148361 0.916332232398 0.083330594874 + C 0.916653032511 0.750752141247 0.250212335237 + C 0.750658146921 0.916657498531 0.250216103687 + C 0.666441168412 0.667604066661 0.333634821446 + C 0.833185613630 0.833157732796 0.333231250032 + C 0.833361782940 0.666613997663 0.499477766886 + C 0.667381460196 0.834107163810 0.501667000129 + C 0.749435912802 0.750622781726 0.414882592920 + C 0.917441400864 0.915305502182 0.415746817023 + C 0.916977128613 0.749419214059 0.582624657967 + C 0.749546943255 0.917348496395 0.582461554624 + C 0.666616059374 0.666312815359 0.667432848118 + C 0.834125709517 0.831618276986 0.667643313166 + C 0.832762586762 0.666887479860 0.832455930529 + C 0.667013489022 0.835717548784 0.833452168546 + C 0.749570275939 0.749783047159 0.748627203105 + C 0.918020711416 0.916959053460 0.749019813189 + C 0.915716925250 0.750014281263 0.917537609002 + C 0.748924409019 0.917707138905 0.916581035836 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c364cc9f2299ad01e669072c7b7b8eb1a8b3a639 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_024_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_024_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a29b38831ceb39200fc26d762bc58f58c55b3406 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1024' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e28f5bbca148f898c1e9077890992ca4b959b09a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_024_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1024' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000869305098 -0.000437053011 0.001634009791 + C 0.165369392266 0.165982718479 0.000890181838 + C 0.166868944065 -0.000739408297 0.167568258328 + C 0.000945982369 0.166976348630 0.166094386891 + C 0.082905051285 0.083599360868 0.082107345985 + C 0.251240804487 0.251588831968 0.083112835389 + C 0.250332776836 0.084441455979 0.251827456162 + C 0.084788320097 0.248378153898 0.249705117570 + C 0.000467889217 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0.832119085432 0.834086835273 + C 0.749292658770 0.748360059348 0.750800460574 + C 0.917095582563 0.916558383238 0.749145358758 + C 0.916560656534 0.751135957014 0.915157742934 + C 0.748538475267 0.916080024930 0.916641768352 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..44984732b818fd3374da7d20b72e0b1cf697938e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_025_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_025_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7f8200c81f42f6df61d8f8b8258eeb177b967860 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1025' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6c17b2344fbfdeba40174814ba77d3b3f3b3f316 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_025_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1025' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000463780860 0.000600707014 0.001017506723 + C 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0.750479555920 0.749826055036 0.415544975691 + C 0.917203331881 0.916268771483 0.416879248189 + C 0.916549874627 0.750832986424 0.583539073894 + C 0.749174189165 0.916967576136 0.583664787146 + C 0.667144503293 0.667634682978 0.666091035618 + C 0.833957513940 0.831721505245 0.666554541804 + C 0.833076665840 0.668019666592 0.833187239109 + C 0.667234827379 0.831686965122 0.833004618293 + C 0.749209083387 0.752313345597 0.749376883696 + C 0.916735145381 0.916784950754 0.748514645088 + C 0.916175090729 0.750378251110 0.916746773456 + C 0.747850284112 0.916136817639 0.917620616448 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..876e97cb55b03897506e2ba3d00467c0cb260c78 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_026_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_026_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f77e3960247e813d2249e2ed093d3c5d7efc3cd7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1026' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a9184920dbea178c2ce2a3256990bbead56fc667 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_026_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1026' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000549689681 0.001138242549 -0.000921079654 + C 0.167863685203 0.166625169565 0.001487919354 + C 0.166669754634 -0.001913349680 0.167460288357 + C -0.000414460030 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0.748571406416 0.584489896280 + C 0.749799914940 0.917686401997 0.582029290070 + C 0.666553605506 0.667143010956 0.666585230482 + C 0.832227823379 0.831102884490 0.668090145902 + C 0.833565123074 0.667757033037 0.834201167273 + C 0.667224415313 0.833033046112 0.833791016658 + C 0.751338694464 0.750077573057 0.751777124609 + C 0.915265468754 0.915165023258 0.750923348486 + C 0.915901557858 0.751909482217 0.917916401618 + C 0.751483573037 0.917493165410 0.915805454048 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7bd6c7c4097d043744374760a5bc492da89d6b0a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_027_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_027_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d5869d05d0d9a5403c6929fa9e4a219a210873e5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1027' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f6d57bd0447b3ca0ff214ed632dd8dea916ccb7c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_027_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1027' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001550641622 0.001397341061 -0.001401334647 + C 0.168147729827 0.167292416373 -0.000071257503 + C 0.167079756737 0.000434810705 0.166477515757 + C 0.001332293463 0.167966919784 0.166812129055 + C 0.082772643317 0.084553737075 0.081443266629 + C 0.250414814136 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0.666424099322 + C 0.831357238514 0.831514022930 0.668206260369 + C 0.832786185774 0.667569031331 0.831835311398 + C 0.665688385856 0.833967517939 0.833237546925 + C 0.750502445727 0.749987260475 0.749805932190 + C 0.916031171079 0.915550880613 0.751310813279 + C 0.918131304650 0.749029340291 0.915634913464 + C 0.749675008745 0.916984800500 0.916496758987 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..61fa81b817db8c6d7a6020ee82d15ba934107332 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_028_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_028_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..48e45e441eca5b58c230b6955fcc21ba2748646f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1028' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6b92b36a16174a8790e46e21056dad6190abd01e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_028_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1028' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000466797557 -0.000046022753 -0.000107121897 + C 0.168921669691 0.166175868375 0.001532517422 + C 0.168018748778 0.000471071401 0.164866711675 + C 0.000029022980 0.166185688480 0.166685441259 + C 0.082339999260 0.084040050415 0.084253794063 + C 0.251093378471 0.249642857007 0.082343308941 + C 0.250328643507 0.084974370921 0.250064844066 + C 0.083756001389 0.249780465895 0.249529511068 + C 0.000615153667 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0.666794245194 0.834168396272 0.832620942729 + C 0.750363074764 0.748974924974 0.750059564377 + C 0.916061187566 0.915846505621 0.749716734259 + C 0.914523511220 0.748916080331 0.917397826517 + C 0.750324891496 0.915662847447 0.917178650191 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1d80f9d9f95120add608de32b7c63e7616b69100 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_029_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_029_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d04c11492bc2ab4c96a1459c1281abe3f29908c5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1029' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..cbe5d0755e48a985269980f874fa1223ff24fdde --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_029_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1029' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8574570ee474350f357d5d343a3c366eadd1d3b6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_030_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_030_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..960757af2ea1ad9c72cef464b94fa9a6cc09891d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1030' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..db9e915afba2e6af664ed7dfb467678cc9ec8710 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_030_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1030' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000171712881 0.000649955469 0.000964921194 + C 0.166528478942 0.165798415791 0.000313669900 + C 0.167113336103 0.001151966252 0.166032368122 + C -0.000624051261 0.167373292400 0.166285923212 + C 0.082913107016 0.084505317139 0.082052139420 + C 0.251921505597 0.249427497044 0.084143284182 + C 0.249898327575 0.083586919246 0.249754428091 + C 0.084133797451 0.249675428582 0.249464586046 + C 0.001694553617 0.000027457898 0.332701901167 + C 0.165274005616 0.168410034605 0.332817563427 + C 0.168593438219 0.000372726242 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0.916337812854 0.749187618482 0.914164309240 + C 0.749620377418 0.918316655318 0.915893046764 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bb6ed292d58026c884bc5ae0394b3f7f0a81f9e5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_031_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_031_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8edead951181487e6e007cc4a4b23559b19e35ed --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1031' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..056555220e4e35b7db4e91f45e0b4f248133a67b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_031_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1031' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000196169512 -0.000518241519 0.000350430010 + C 0.167868502649 0.165228286499 -0.001259486012 + C 0.168055901354 0.000685045206 0.166424277580 + C 0.001595255361 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0.749842729544 0.583429062439 + C 0.749009483070 0.916873997139 0.583582347527 + C 0.666217747973 0.668566922885 0.667068275124 + C 0.834387897427 0.831972513794 0.665297783560 + C 0.833763258210 0.668400016531 0.832389556323 + C 0.666800651011 0.832179145646 0.832661786189 + C 0.750180461003 0.749539658711 0.748779998222 + C 0.915425738071 0.914904206991 0.750445363801 + C 0.917225101416 0.750553736507 0.915817049063 + C 0.750940053538 0.917327145750 0.916673483232 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f4d872d89c904c9ee1cf11a6ed95895eb92a3d22 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_032_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_032_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5241aed33659f1b475b2446c39fb38a203aa6976 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1032' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..702d13fc8715c84afc065aad084b4d4df29502c0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_032_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1032' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.249035745403 + C 0.749301296229 0.914957250106 0.251223723301 + C 0.668416844871 0.665102706310 0.332571000429 + C 0.833398573574 0.832851421234 0.333304069707 + C 0.833223438985 0.667047520662 0.499101985334 + C 0.666846705588 0.832290321070 0.499615122030 + C 0.748377019599 0.749621952910 0.416131447918 + C 0.917548434125 0.916611288597 0.416781144971 + C 0.916645685423 0.748010364597 0.581467202822 + C 0.749702198268 0.916926978776 0.583113853665 + C 0.665859210378 0.666442095954 0.666361007818 + C 0.834061305718 0.834008989797 0.666149505161 + C 0.833286679512 0.666924772719 0.833730160168 + C 0.668211006533 0.833307029594 0.834425516124 + C 0.748915911524 0.749404098846 0.748004088948 + C 0.916808061434 0.917271772689 0.747612012793 + C 0.916842618790 0.750564629798 0.917178055879 + C 0.748882477226 0.917389141177 0.916675361646 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..adfcbee0c39166549e11b4238ff9f494e9b1abf5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_033_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_033_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..54778beb94af49f90957ebefbc81853b28a968eb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1033' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a3122bf24578783ac7050ecd400d27ac02c4d1a7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_033_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1033' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000552319988 -0.000117613205 0.000356076411 + C 0.167703238763 0.166476009668 0.000265493700 + C 0.167834565644 -0.000124502537 0.165614992837 + C 0.000631756961 0.168007548463 0.167871024683 + C 0.084001483755 0.081142736582 0.082739152671 + C 0.249453695461 0.250041929158 0.084911003490 + C 0.248990242376 0.085428653480 0.249642717537 + C 0.082616670112 0.250789837130 0.250863755039 + C 0.000607370256 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0.833289151304 + C 0.749915486040 0.751052741129 0.751714565217 + C 0.916219121715 0.915610074606 0.750363373661 + C 0.918191271951 0.749623198620 0.917461320336 + C 0.749217703399 0.916686544592 0.915580840779 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7d21e2c7d045f3611cdb9fa77b7632cc48946f10 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_034_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_034_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ea490977f641bdccc56d544d1ed09aed88c4becb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1034' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e8b5930f91012a282f0f95ac9d3dcc6b01fcddf5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_034_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1034' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000010122475 -0.000108826258 0.000568286047 + C 0.168328251200 0.166303246967 -0.001868731097 + C 0.166477802178 0.000279709956 0.166855340705 + C -0.000147110373 0.168056924531 0.166793958079 + C 0.083235402051 0.082606573099 0.081701045989 + C 0.250307664645 0.250229341089 0.082343397313 + C 0.249958534380 0.083198905305 0.249416409191 + C 0.082591990736 0.250378545623 0.249788980748 + C -0.000552278844 -0.000805225704 0.333211863316 + C 0.167530589262 0.166859770184 0.333111744676 + C 0.166954948532 0.001275007022 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0.749962954291 + C 0.914954580938 0.749668038002 0.915560995430 + C 0.750104888295 0.915809887770 0.917113473942 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8831c7431941b0d47220caaa7a41943df5cb5620 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_035_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_035_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a64f1f2d289cf7166f0d51db31036ced98ef3a8b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1035' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c72a4f73be12bb009491fd48a89699f4e2a5c2ee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_035_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1035' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000041831063 -0.001166254559 -0.000460272980 + C 0.167246577611 0.167739457094 -0.000843305515 + C 0.165641117190 0.001823180021 0.166657538598 + C 0.000085476998 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0.582020745438 + C 0.750334200473 0.916542099129 0.582850688525 + C 0.667674936169 0.665840781900 0.666241247600 + C 0.832728689106 0.833810082476 0.665059846557 + C 0.832868262918 0.665056756172 0.833040953672 + C 0.667342350257 0.834025695258 0.832653398437 + C 0.750498385154 0.749826966244 0.751271923160 + C 0.916545217399 0.913888377383 0.750836072338 + C 0.916237642090 0.749743762310 0.916980584499 + C 0.748668621705 0.916736429843 0.917166149888 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4ef762b9f1766cedd50b979bf95d3220066fc97b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_036_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_036_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f0721f81e8bb7469cf70b94dbab0fc2b79280d95 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1036' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2daf8ced532682ea80b4d3d06d28bd455e467cff --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_036_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1036' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2d9559464e3e38ca90e13ee7ada69d5b391f1784 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_037_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_037_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..53a898ce29e97506b45629978b64c2feea39d4b7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1037' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ecfca38c9865d1c058cae5769ec0ce6f2d1765cb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_037_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1037' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001261861568 0.000877831762 -0.000303207298 + C 0.166593363336 0.167967645118 -0.001842362317 + C 0.167082887585 0.001021782670 0.166583765040 + C 0.000605466604 0.166763063767 0.165933988160 + C 0.082577301171 0.083998625612 0.082739270418 + C 0.248575291152 0.250114380611 0.082853862797 + C 0.248879442926 0.083400380743 0.250717014055 + C 0.083352163409 0.249003606340 0.250450241625 + C 0.000967345465 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0.666653728255 0.833524042146 0.833018851721 + C 0.750141184803 0.750900960638 0.749742729333 + C 0.914696261601 0.917146593947 0.748992304980 + C 0.917359944343 0.749998762049 0.917547994676 + C 0.749113780237 0.916166506678 0.916348905685 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0a1669f5a47a8146d682113391af0366edf73856 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_038_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_038_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f46d46036434d4f0fa62ae73f76684192a939655 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1038' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4fe2456a7674ebcbb214665cf73d5ad320f310a6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_038_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1038' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001385181014 0.001038613409 -0.001518944880 + C 0.167692097578 0.167063263694 -0.000185839952 + C 0.166989174982 0.000296919249 0.166292469945 + C 0.000278618647 0.167349951713 0.165783868143 + C 0.083656849783 0.080879053270 0.081530137464 + C 0.250527545698 0.249609541882 0.082535802100 + C 0.249950448114 0.082963319638 0.249076153819 + C 0.081801654974 0.248160772385 0.250690395650 + C -0.000394822496 0.000906036178 0.332929025171 + C 0.166998383284 0.166549477207 0.333374868450 + C 0.166753608832 -0.000416509445 0.498850928406 + C 0.000715944067 0.168155823561 0.501550523699 + C 0.082816306970 0.082648191049 0.416148694096 + C 0.249835681336 0.249950975643 0.415734110403 + C 0.248617198536 0.083380004024 0.580034193906 + C 0.083239270331 0.249117140820 0.584062381578 + C 0.000979006520 0.001001070704 0.666342914792 + C 0.165605883551 0.165905436579 0.666935436579 + C 0.165128619311 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0.833945159961 0.333054160459 + C 0.833536223451 0.664919097037 0.498838675567 + C 0.666302070684 0.834618727351 0.500492730912 + C 0.750121367201 0.749136241318 0.415632870807 + C 0.916925198758 0.917321455283 0.416861951314 + C 0.918264234378 0.749362244909 0.583500953127 + C 0.748417741590 0.916863887039 0.584706450998 + C 0.665693384840 0.667453631943 0.668013306931 + C 0.832688802192 0.833769684790 0.668142820059 + C 0.833548710553 0.667401845620 0.831675591665 + C 0.667224686036 0.833816687918 0.832093998630 + C 0.749098842488 0.750564434915 0.749717118116 + C 0.917705764311 0.916957038530 0.750052757281 + C 0.916507383391 0.750273509141 0.917417000628 + C 0.750498879257 0.916271368414 0.917824910805 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cc041beb6e870cdef625e1bfffc1d71a51d32c57 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_039_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_039_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5fb04f4dc1526ec8b5fec294c6db12945ca83099 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1039' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..19b73e4f00c98ac5aac2c5c5a86decfb30a470e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_039_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1039' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000614610073 0.000359998030 0.000085690288 + C 0.167133959036 0.164954977161 0.000225501611 + C 0.168199404663 0.000205575822 0.166744675562 + C -0.000556849178 0.167127116419 0.166484371173 + C 0.084556863641 0.082526287551 0.082910657944 + C 0.249438484201 0.251714399672 0.083155998821 + C 0.249487825939 0.081379689239 0.249148330076 + C 0.083826637645 0.250489557744 0.249391455721 + C -0.000556635735 0.001738034827 0.335853078930 + C 0.167741120073 0.168123801409 0.334988716254 + C 0.168736166293 -0.000282149201 0.499179265524 + C 0.001713381724 0.165765541521 0.499038785072 + C 0.082393575662 0.083210544493 0.414812283084 + C 0.248660770560 0.249418429311 0.415549083904 + C 0.250992815451 0.083339546025 0.583872555762 + C 0.083770236594 0.249806772180 0.584256734441 + C 0.000422528628 -0.000297542541 0.665093066198 + C 0.167153217823 0.165487988620 0.667022038245 + C 0.166740387402 -0.001271254260 0.833574803328 + C 0.000178786503 0.166848843567 0.833470700792 + C 0.082723681725 0.083886187398 0.749357391090 + C 0.248995803276 0.250630439869 0.750875087002 + C 0.250566487338 0.083139711371 0.914854251281 + C 0.084717961098 0.248172976880 0.917214336411 + C 0.001971999674 0.333473008549 0.000272154980 + C 0.167021139099 0.500185185814 0.002196629739 + C 0.165878735770 0.332428065932 0.166360619506 + C 0.001626793377 0.499460913364 0.167068776985 + C 0.084334182358 0.417394620708 0.084284715299 + C 0.251325097065 0.583621373432 0.082906224747 + C 0.250137574891 0.416349823885 0.252356370416 + C 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0.000019393272 + C 0.833670319596 0.667004562602 0.166580481680 + C 0.666101076903 0.834027283056 0.166939347221 + C 0.748055340888 0.749228263228 0.082884149509 + C 0.916478711002 0.917791743687 0.086325881603 + C 0.914368917879 0.750284465339 0.250065027680 + C 0.749831333718 0.917174039385 0.250139976395 + C 0.666328909470 0.666693993705 0.333853440487 + C 0.833764574586 0.833509608735 0.332788106132 + C 0.835967800096 0.667002629017 0.500712515865 + C 0.666192129284 0.833510488454 0.500169711314 + C 0.748213298020 0.749330286179 0.415979681008 + C 0.916105544560 0.915666910443 0.416707649786 + C 0.917972487257 0.750121940660 0.582229445420 + C 0.749036628443 0.916314315345 0.582010460224 + C 0.666951179407 0.667931126876 0.666128488727 + C 0.833404479868 0.832932472958 0.666078284411 + C 0.833510490672 0.666046812917 0.832577889494 + C 0.665153451657 0.833393690522 0.834330445187 + C 0.750660974478 0.751394255986 0.749369670634 + C 0.917461741321 0.915636265192 0.750662796604 + C 0.918203146696 0.750465733579 0.918219616500 + C 0.749440489676 0.916541228796 0.915810967484 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5cfe255c63ebe1170afacbc9c48083a602b63c71 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_040_amp0.010", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_040_amp0.010", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5e774c79444742a4087a8bd45377a58a5ae99d31 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1040' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8b8328d4dec83139286b80e6a16acc01566f0a83 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_040_amp0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1040' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000032510839 0.000252008056 0.000024329560 + C 0.166223587564 0.166208096663 0.000322559193 + C 0.166517814288 -0.001076350813 0.164893667839 + C -0.000556479289 0.165374947447 0.165885833110 + C 0.082937757919 0.083196804810 0.082710956142 + C 0.252047660133 0.248821509173 0.084463332827 + C 0.249848081479 0.082718880113 0.250549085142 + C 0.082910122838 0.249245897873 0.251672563220 + C -0.002050705585 -0.000228832656 0.333510953762 + C 0.167982452606 0.166294336139 0.335820031067 + C 0.167376057435 -0.002212216438 0.498641544969 + C 0.000221412953 0.165597732682 0.500511945841 + C 0.082909326434 0.082215656103 0.415765265514 + C 0.250796106537 0.248109565887 0.417643467737 + C 0.251004146223 0.083023636292 0.582020892774 + C 0.083852784047 0.249545501059 0.581917467825 + C 0.001784076468 -0.000826477241 0.665290953288 + C 0.166933044407 0.166603263773 0.668055497962 + C 0.166311073474 -0.000345721257 0.833646601469 + C 0.000186447922 0.166881635095 0.833587469860 + C 0.083487165961 0.082944133291 0.750778130639 + C 0.249663678719 0.250751659002 0.751296852713 + C 0.249366843410 0.085580304101 0.916000735534 + C 0.082674153650 0.250504617168 0.917079303247 + C 0.000067110761 0.334097982514 0.000236080780 + C 0.168597086251 0.499950261267 -0.000798517542 + C 0.166151098685 0.333773782246 0.167120784681 + C 0.000192950221 0.499206145620 0.167702689580 + C 0.085143435807 0.416693977499 0.085025329355 + C 0.250809509388 0.585406678978 0.083775015504 + C 0.250127654496 0.417453883967 0.249594818242 + C 0.083713781318 0.584576877345 0.250765826050 + C -0.000028929687 0.333520620123 0.334041376302 + C 0.167343656303 0.500700929243 0.333650535562 + C 0.165896136212 0.332711753234 0.500430956700 + C 0.000776992262 0.500655953859 0.499369015310 + C 0.083192068621 0.415569312527 0.415366387553 + C 0.250076141763 0.584602519732 0.416759932717 + C 0.251783137491 0.416513312801 0.583362505568 + C 0.082407245219 0.583008836573 0.582221345450 + C -0.001444105489 0.332237238311 0.666746355565 + C 0.165978220465 0.499532872799 0.667049687478 + C 0.165219326818 0.333409060890 0.834125853131 + C 0.000873338465 0.500482727829 0.833284569414 + 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0.915270664181 0.083442487774 0.917348468134 + C 0.751207918983 0.251133418145 0.917472851682 + C 0.665889371599 0.332547889418 0.000736185704 + C 0.834661534847 0.499036406990 0.001209232165 + C 0.831538793133 0.333697715255 0.166569659595 + C 0.666475852962 0.500029222625 0.165868862548 + C 0.750416856463 0.416723360883 0.084207374528 + C 0.918152873934 0.583451936186 0.082568247485 + C 0.915603308918 0.418253669581 0.251467501159 + C 0.750829241763 0.583389266332 0.250761765779 + C 0.667885679265 0.332755857418 0.333361176808 + C 0.832299564959 0.499879392930 0.334776444768 + C 0.834341227725 0.333459496123 0.497483194919 + C 0.666053833627 0.500095697566 0.499798230614 + C 0.750030625718 0.416893365032 0.416167946211 + C 0.916659629054 0.583193679668 0.416009529327 + C 0.918392054632 0.416221419908 0.581226792624 + C 0.751666447865 0.582542495108 0.584174290580 + C 0.666030383675 0.333865319256 0.666621673339 + C 0.834268134602 0.499800295077 0.666054275388 + C 0.833573516355 0.332975897831 0.831530536535 + C 0.666104568985 0.502680841955 0.831631274748 + C 0.750225259156 0.416439682246 0.751716119891 + C 0.915628410135 0.583428000595 0.750641246317 + C 0.916499117214 0.415949394398 0.916645924524 + C 0.749710778204 0.583041489113 0.917536410005 + C 0.667043219870 0.667182288457 0.000308659175 + C 0.834230333987 0.834552153724 -0.000267931254 + C 0.834099120555 0.665455388940 0.164561203656 + C 0.668373427749 0.833021812503 0.166902600542 + C 0.748855045514 0.748811939339 0.082667092896 + C 0.917267449519 0.916183961498 0.083019539809 + C 0.915970926943 0.751089419764 0.250811634435 + C 0.749547567286 0.917305967915 0.249770827958 + C 0.666351229562 0.666620212340 0.333934430394 + C 0.832499579932 0.833802817136 0.335667527309 + C 0.833504458630 0.666700044942 0.499921345976 + C 0.667113551688 0.831828423638 0.501589649852 + C 0.750916911461 0.749397705007 0.416696147304 + C 0.916145829175 0.916946299434 0.416723998564 + C 0.916880322919 0.749039041631 0.582883334729 + C 0.751070982070 0.916167842857 0.580863008565 + C 0.666525903761 0.668920186067 0.667459936139 + C 0.832787453690 0.833286046372 0.667301989879 + C 0.831692129915 0.665866686296 0.833705585343 + C 0.668156701779 0.832922789289 0.834797698694 + C 0.749295090557 0.746836265151 0.750695085357 + C 0.917171665212 0.917354625066 0.750651438998 + C 0.916845855578 0.749758139255 0.916460435121 + C 0.749569758526 0.916292504660 0.914974268987 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a4b020a289a4c075d1f0886c423e33e6502c0371 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_041_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_041_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..496f43498eaf7d36ebbef544b6c37041feec9be9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1041' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..629cf34d82ec5ebc0b93a8d66fe48402831c4d67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_041_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1041' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001702141782 -0.000229073869 -0.003141108748 + C 0.163852200977 0.166198090589 -0.000179886342 + C 0.166227424516 -0.003336006912 0.168842718283 + C -0.002013219327 0.165519819077 0.164897998339 + C 0.085154234459 0.083924053998 0.082669970394 + C 0.249237936787 0.250251742689 0.081585990607 + C 0.250533696947 0.082564276931 0.250728398068 + C 0.084014189111 0.249167911945 0.247122635942 + C -0.000345984354 -0.002031781678 0.333443558573 + C 0.166307020091 0.165842451808 0.331517294252 + C 0.168330234341 -0.000635943783 0.503298781699 + C 0.000048962166 0.167159502890 0.500054965229 + C 0.083812127460 0.084864994860 0.418214502847 + C 0.247523678564 0.251199183347 0.417363525958 + C 0.250050311465 0.085733881306 0.585790253460 + C 0.084601340440 0.249238107671 0.581661784229 + C 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0.748568852976 0.919165778431 0.248561000733 + C 0.663820971138 0.668580650981 0.332337910820 + C 0.833496970679 0.831888410363 0.336646486413 + C 0.835887044673 0.668834530321 0.500123854412 + C 0.668041350196 0.833258968231 0.501573032445 + C 0.749424433188 0.752221340644 0.416020644360 + C 0.916179855755 0.916012715202 0.416936434489 + C 0.916122517742 0.750683004723 0.582659115526 + C 0.751108478443 0.918795019650 0.583442034124 + C 0.669776182275 0.668247167568 0.669663914370 + C 0.833247548462 0.831004402579 0.665676847177 + C 0.832486491884 0.665330774532 0.830255250005 + C 0.668102953099 0.830726073505 0.834635378867 + C 0.753063568783 0.748908980555 0.750543272345 + C 0.916107888574 0.917826010579 0.748325748827 + C 0.916481930082 0.751571601155 0.916598162980 + C 0.747717090429 0.918407139637 0.914850047785 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c6bb1c3311ddbfa9e17ec9ee8b28c53b48637ba7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_042_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_042_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cd4d10217e59e9654cc02befa628538fd9fee14b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1042' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c4798a1869e08253bc161f7b52d2b16c7cfff536 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_042_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1042' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000110364653 0.000816714742 0.000167998764 + C 0.170223489126 0.167695280924 -0.000283641885 + C 0.167511442255 0.000294287396 0.166728860965 + C 0.000341725811 0.166058190391 0.166965099052 + C 0.082624767118 0.080675362689 0.084931596034 + C 0.249207390205 0.250198187605 0.082267420246 + C 0.248976400109 0.081876942617 0.251329264028 + C 0.085001011491 0.250036353469 0.249247746383 + C -0.002373240909 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0.833212385535 0.833224470788 + C 0.749944165153 0.748158618329 0.750212678769 + C 0.917499810250 0.913800880976 0.748176638972 + C 0.917922435319 0.750994949739 0.917085423655 + C 0.749043806987 0.917669768167 0.914980514871 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0c37601fbddd275722648d08cb95a91cd1b62edd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_043_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_043_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1f89c45f605f5ee506a5958e5aa4040a46ac0d95 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1043' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6a44b3850868e3cf03f8be9986daf16b2ca0ac9b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_043_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1043' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000192509172 -0.001831360999 -0.000227084304 + C 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0.751389582588 0.414847136231 + C 0.916572253408 0.916373914325 0.414459790009 + C 0.915953277770 0.750760095484 0.581254177676 + C 0.751978321550 0.917322743742 0.583818344058 + C 0.666678144208 0.665135517279 0.665755961802 + C 0.833840558891 0.832419883369 0.666931243445 + C 0.832073337091 0.667299453200 0.834070760580 + C 0.664385073373 0.833427682277 0.831200353339 + C 0.747391307854 0.749167518572 0.753920546064 + C 0.917753557546 0.918618032021 0.750852840676 + C 0.916954644497 0.751255104593 0.915770155076 + C 0.750659538291 0.918316649583 0.917647072781 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..be5827557c5ea4a4169474ba501d45a7ce057444 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_044_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_044_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..47b71532c350d046d28ca9b74253515aa8b99889 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1044' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..10ef66bfff4b999331b678295b7453b42c7615ad --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_044_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1044' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001742052096 0.000255957611 0.002371854012 + C 0.166374780272 0.169635116947 0.000804047410 + C 0.166128474550 -0.001652831769 0.165534074806 + C -0.001344773852 0.166542305570 0.164880910659 + C 0.085145442176 0.083488537811 0.083431664815 + C 0.248366432816 0.248922010508 0.080220959707 + C 0.252267739193 0.081346065820 0.248119002323 + C 0.085314232397 0.250543264170 0.250169241362 + C 0.000476967305 0.001337118550 0.333473332376 + C 0.164503035122 0.167694406886 0.333925348860 + C 0.168308877695 -0.001750909537 0.498977653634 + C 0.000549605950 0.165342708766 0.496701930890 + C 0.083609939135 0.084587899682 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0.914411015651 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..b2f35c86e90365dc6d572b08b308390421a2645d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_045_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_045_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c019c376edb9b86c4fd65f04676f891940587079 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1045' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9b4e1669173fd60b19437eade6fb12219135d805 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_045_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1045' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002292944877 0.000714404077 0.000289392110 + C 0.167296063143 0.166891321734 0.000607217414 + C 0.166144395264 0.001479109321 0.165930943027 + C -0.001266172019 0.164296545220 0.166333438872 + C 0.085110040036 0.082692248188 0.081400970178 + C 0.250399254400 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0.668269731939 + C 0.832578753446 0.834725845961 0.664309093322 + C 0.834554711500 0.664786844642 0.833959411187 + C 0.668249490508 0.834576997953 0.831035635113 + C 0.749373097264 0.751004952511 0.750964809243 + C 0.917053449947 0.913580589778 0.751679350800 + C 0.918595823367 0.750229520396 0.916987073082 + C 0.750705158930 0.918713825068 0.917017878026 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bcfaeaca7a5e3d57df60c11da7a6738bcfad4a94 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_046_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_046_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cce70fe1615d9e11ef28496920de69fec7435f5f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1046' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..72339c16b472b50ce8479f2728765520f6788367 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_046_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1046' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0.834487547523 0.834674016250 0.332017777303 + C 0.833702332194 0.664094444729 0.501963867311 + C 0.665792925690 0.832653908050 0.498083315021 + C 0.749949156638 0.749623980639 0.419221611531 + C 0.917871089693 0.915945260565 0.414331044362 + C 0.913465558575 0.748561461620 0.581467316306 + C 0.750488664731 0.916463488890 0.583357620236 + C 0.665336526621 0.666879776275 0.664675628706 + C 0.833209559982 0.834497122460 0.666154425593 + C 0.833955205809 0.663895619879 0.830449839085 + C 0.667125397723 0.834800979876 0.832999391683 + C 0.753007020497 0.747976733935 0.749046840751 + C 0.916863038545 0.917317598608 0.749181521306 + C 0.915181854500 0.750869446125 0.916853435178 + C 0.749516931564 0.917365874066 0.916475542683 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..19188dc8cee3662cc58f6fcf2167eb10f7a6e440 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_047_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_047_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..44b1d799d70a7220ae2f4fd416f240f47e1f7a64 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1047' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bdbe3f9b86c997e9168ab0838685e4937b044c9a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_047_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1047' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000195881950 -0.000247514622 -0.001150907981 + C 0.165373221920 0.165929769667 0.000044955107 + C 0.164043631194 0.001324284695 0.166692516481 + C -0.001492976691 0.168932709801 0.166725248569 + C 0.081461804277 0.085536474508 0.085232503733 + C 0.248726126985 0.249547266445 0.082691916293 + C 0.247351459570 0.083788460199 0.251184672562 + C 0.084254119446 0.250045912251 0.251320660303 + C -0.001591457585 0.002548754684 0.332251076385 + C 0.165740107024 0.165860364785 0.332424801353 + C 0.166396518003 -0.000324425031 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0.750791467045 + C 0.916295178575 0.750648613249 0.915673579204 + C 0.749188471470 0.916716492521 0.914508208768 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..45acec108107ba2da8197e91cd3753ea875ddf1b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_048_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_048_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..78bbb3c1586410277d24dd6142e55edf6b1506a6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1048' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..92f051f209075da38747b9d7d3c80ac0a2bedbd0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_048_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1048' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000808859144 -0.003477345632 0.000508572281 + C 0.167307081512 0.165552957140 -0.001729697419 + C 0.166094519593 0.000896660035 0.167151246307 + C -0.001558078370 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0.585399522541 + C 0.749874204257 0.918396695556 0.583085349842 + C 0.668334226273 0.667237722954 0.667444023610 + C 0.831320762337 0.831112773352 0.668166808960 + C 0.834816051884 0.670060912865 0.831250416300 + C 0.667347630248 0.831898204413 0.832295204476 + C 0.749295982384 0.750535961650 0.749069209317 + C 0.916713843835 0.917832960804 0.751581123236 + C 0.917637495542 0.750633400731 0.916468133334 + C 0.749202506458 0.917422219696 0.915193567345 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f724929ea78fce56e4a79489d66a3953e99b97bf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_049_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_049_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e4cb718d747b7db7abbd6e71bdf0047405e724b8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1049' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a0c321bb38d04e5b0ebfe629c3dbf6b74b2d71af --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_049_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1049' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.750050616984 0.914436155393 0.249919664953 + C 0.667206908521 0.668217513964 0.332186860305 + C 0.832591864229 0.832430443542 0.332977277520 + C 0.831982189174 0.663642811354 0.498538390438 + C 0.666598034741 0.833125734868 0.500773926861 + C 0.751180535460 0.749369845812 0.414443875371 + C 0.917231874559 0.916652916889 0.416304397448 + C 0.918377383016 0.750631550276 0.583505606015 + C 0.750229722723 0.917857732201 0.582366760678 + C 0.665432829559 0.666338470706 0.665015509078 + C 0.833269667841 0.833469233594 0.666570224600 + C 0.832826720376 0.668983754442 0.834651893945 + C 0.666530502050 0.833463734146 0.835262607815 + C 0.749180607866 0.748646484167 0.750318050529 + C 0.917246854077 0.917351423560 0.751160327089 + C 0.915639785044 0.748025722340 0.915847256297 + C 0.750815589098 0.915374408914 0.913955936296 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3857e41ff540aed87d0ae5e6094bf117b34c4f66 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_050_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_050_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..13efb1fd67e9b01dd55c1df052c7c53410953528 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1050' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5ae3cd312b07a9a4ce48b53182de9222a0f66e46 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_050_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1050' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000202227990 -0.000794903255 -0.002420927097 + C 0.166771027942 0.166125213469 0.002349288928 + C 0.166791202235 0.000821537167 0.166642515013 + C -0.000837580670 0.165983160152 0.168181887751 + C 0.084381537637 0.081246665340 0.081583114396 + C 0.248327619999 0.251485982260 0.080906400392 + C 0.251102450111 0.083891726058 0.250205793505 + C 0.082670319414 0.251666129724 0.250159052607 + C -0.002024402594 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0.831459092701 0.832690426791 + C 0.751436971211 0.750740117804 0.751253178567 + C 0.914812329251 0.917116785840 0.749600214899 + C 0.919852000238 0.751134535753 0.916635381817 + C 0.750400754831 0.916742763883 0.917646502674 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5c3d946da5942e210b71020b41d785c767a3e5a8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_051_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_051_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a06337a98c510fae97adec1d8ea5f63257918efb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1051' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..42e4a5b8f2bcd924b4309978eb1c6c4a9d5d185d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_051_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1051' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001200309187 0.001913677236 -0.001856920788 + C 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0.498147410735 + C 0.753626272430 0.750913143126 0.416739389864 + C 0.919248481791 0.915164109051 0.417883921554 + C 0.915888469396 0.750563965310 0.583928304738 + C 0.746724864346 0.914659848206 0.585557105701 + C 0.666313196934 0.669472357975 0.668503119488 + C 0.833024565753 0.832900877021 0.668977314853 + C 0.836281216617 0.666264926332 0.835489437844 + C 0.668110482989 0.835018989765 0.833475113439 + C 0.749057446129 0.748522042908 0.748171760037 + C 0.919345232521 0.916682008374 0.748395324348 + C 0.918071807438 0.749328746563 0.915754169462 + C 0.752898808574 0.914801369679 0.916996141552 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..327313b9cf295f8fc2b21e63e8806603e0efaf6b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_052_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_052_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bf07f8d319db48afd24d55cbaf8326ab17345b86 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1052' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1ed023aea93a0175b3935e13ea31f247ea64b1f1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_052_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1052' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000828315217 -0.001052010506 -0.002051941162 + C 0.166750187178 0.165441686295 0.000828956979 + C 0.166600775298 -0.000438218870 0.165449194714 + C 0.002005475136 0.167697897959 0.165711602812 + C 0.081428083761 0.080686866855 0.084927604982 + C 0.251274422393 0.251467017516 0.083164720706 + C 0.251129817811 0.084773190445 0.249902165140 + C 0.082831303454 0.248631505916 0.250597349148 + C 0.000783871368 -0.000569855261 0.332928593167 + C 0.166362075976 0.167775779459 0.331406888593 + C 0.165117390689 -0.001521930588 0.499791797148 + C 0.000441936082 0.165168382753 0.501274188217 + C 0.085383584878 0.083913369245 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+K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..49182ee746c561ecf552691d2843cade4c03476d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_053_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_053_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ccb22be89f7d21d3d36029d142a7a2becd7de677 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1053' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bb00849558ae8f10086d637bdbdfdc6592539f23 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_053_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1053' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.249233491771 + C 0.746257316153 0.916646488967 0.250312366488 + C 0.666578205996 0.665795587365 0.332076270662 + C 0.833260743744 0.832209312355 0.334467760456 + C 0.833223012704 0.664249136628 0.500247686384 + C 0.667247254645 0.835601328672 0.501301007940 + C 0.748740270691 0.751998635354 0.414723812481 + C 0.916706149342 0.917723672693 0.418711375751 + C 0.919314411294 0.751786828985 0.583141835424 + C 0.750812548209 0.916981222328 0.582338891388 + C 0.666504590366 0.669186740210 0.667572416022 + C 0.836220027457 0.831815953775 0.666131822892 + C 0.833915417011 0.667707258003 0.833169632624 + C 0.667788759256 0.834444852909 0.831387828840 + C 0.751056127803 0.751504435629 0.750415131852 + C 0.914087522699 0.916278614675 0.750613877536 + C 0.915453175456 0.751287227153 0.917689361137 + C 0.750188515106 0.916691113169 0.916937042857 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..89d3730cef2f716c60e5cb8fc0c1ebca4055f8a0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_054_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_054_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8d23fac15747ecbe4035f15bc4fdb19928273e54 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1054' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ea139d2724899c8bf674b26a3530d117b6c49593 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_054_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1054' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000005690360 -0.001801916850 -0.000602897272 + C 0.166768258435 0.168655176380 0.000970064406 + C 0.168730470944 -0.001969379163 0.166167399406 + C 0.002907006059 0.165625219795 0.165597241793 + C 0.082952404446 0.086162197566 0.082392032261 + C 0.250781447266 0.250549529086 0.080630096969 + C 0.249978024533 0.082558276993 0.250950339239 + C 0.085771054442 0.249517033449 0.249516974087 + C 0.003529335908 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0.834934689252 + C 0.749637371813 0.748148461621 0.750510908814 + C 0.915513759980 0.916379400571 0.749291070830 + C 0.915434369316 0.748334169988 0.917783620096 + C 0.750455391255 0.917032046622 0.916156115500 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..013845930685d603adcaafd6b5c2beb42d140de1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_055_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_055_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7593c40910500ddc40e859ad9b3b3d0a6f3b378f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1055' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..13bde8e14b7ba6debc3264947903a955623c8c3d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_055_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1055' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000071904298 -0.001031754609 -0.001055932081 + C 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0.750337417074 0.416342347552 + C 0.916893071150 0.917976125989 0.414635814374 + C 0.916760156738 0.748170536174 0.583456137246 + C 0.749637154432 0.916631747098 0.584522586249 + C 0.667814003124 0.668189948236 0.666111048772 + C 0.834318994542 0.834043507545 0.666146328550 + C 0.833497620957 0.666481376159 0.835288598653 + C 0.667802377875 0.832862537916 0.832765008709 + C 0.751342325846 0.751878286127 0.750442297551 + C 0.917589812545 0.918493315790 0.749754996171 + C 0.916783670634 0.750682265647 0.916065323325 + C 0.752381616185 0.916052701647 0.916752574022 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4b97bea21f464b89c1b851cdce79344d055ec679 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_056_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_056_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..167781af553862e20031a0806f041a88abe6e742 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1056' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8b5697462ae680ab08b7ac17e846dedd9648fe74 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_056_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1056' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002686257488 -0.002609722022 0.000302717227 + C 0.165740726042 0.166666904004 -0.001690327983 + C 0.166146792098 0.000034731112 0.167000728989 + C 0.001255459235 0.163409252135 0.166490230722 + C 0.083088460977 0.083243231964 0.083378575252 + C 0.248836391842 0.247831515744 0.083637659245 + C 0.248606319508 0.083897871209 0.248686288826 + C 0.084304348168 0.249923667303 0.250020967143 + C -0.000345310974 -0.000570071306 0.333006751698 + C 0.168323031011 0.164515877813 0.332424815898 + C 0.168147828039 0.001149107528 0.501883277784 + C -0.000083042219 0.164818767682 0.498447095897 + C 0.082914618529 0.084399630906 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0.918029592528 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2c1f308a34b3c7921aada865209af4b8a7e9424c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_057_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_057_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b995b2a1080d431e15554e3aff9cb19699cc3c39 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1057' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a3d8017bc73acc7b9f8729c99b792bbdf15ff503 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_057_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1057' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001169534515 -0.000375610675 0.000713896709 + C 0.167614166904 0.166459308183 -0.001561141425 + C 0.165791187329 -0.000531579652 0.166703194252 + C 0.002232100432 0.167938719421 0.165522758961 + C 0.085907656707 0.083222834770 0.084275701798 + C 0.248683786312 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0.665172496317 + C 0.833076265097 0.832343880655 0.668218484368 + C 0.833448817410 0.665981278242 0.831497191082 + C 0.666980808928 0.836219370526 0.832348028459 + C 0.749179209708 0.748513155866 0.751659909391 + C 0.917966085740 0.916041111519 0.749160296911 + C 0.915343631732 0.749594460827 0.918096270014 + C 0.750058207241 0.918471611022 0.915657189371 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8250bd1223fff299ef3c3c22f8d22f05c5e8caff --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_058_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_058_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..359041b7507df83a1ef14f86c63125940e4e05f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1058' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0c7da0cffc1e90ec899a0ad19a8b7c3bb46d1e96 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_058_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1058' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..63c47c95230ccd8e435f0f8acb0657ef8f652b9e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_059_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_059_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..737311e00cc9ea834e7519d849fa6be7b26ef552 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1059' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..59b33538d1b7edcd600b268244e62a8512be7bc5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_059_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1059' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001428464134 0.001122395392 0.001498574233 + C 0.165755862551 0.165630800676 -0.000659121651 + C 0.165280515664 0.000321795006 0.167188504754 + C 0.001019753485 0.165498564490 0.167844069763 + C 0.081948870130 0.084509941587 0.081249426199 + C 0.252197560855 0.249268970507 0.084173099047 + C 0.250951025372 0.081553778641 0.251170638021 + C 0.082561328947 0.249570964928 0.249060523885 + C 0.002262116026 -0.001639998249 0.333936484133 + C 0.165792456935 0.168196064124 0.336587264447 + C 0.165783087663 0.000196325775 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-0.001544020220 + C 0.833307878524 0.668232140276 0.166656778925 + C 0.663154485322 0.831865994009 0.167481200084 + C 0.749244303716 0.751098743706 0.081641141495 + C 0.917201736192 0.917272138102 0.084440567649 + C 0.915748234059 0.751093065865 0.252111801251 + C 0.746814277669 0.916739140500 0.247467970299 + C 0.665460897172 0.665575309172 0.333240186148 + C 0.833862547012 0.834601883019 0.333703422124 + C 0.834277582785 0.665154893666 0.501481159141 + C 0.662046786297 0.835473355907 0.501888421635 + C 0.751051379424 0.753124426489 0.414138185459 + C 0.917759219544 0.916856050085 0.417008810718 + C 0.915035646307 0.750553416742 0.583820890662 + C 0.749033368178 0.916570376462 0.581490743105 + C 0.666112421056 0.668013481463 0.668041501012 + C 0.834410851729 0.834679544920 0.668031209775 + C 0.832431249276 0.667142622343 0.834856713943 + C 0.664732881381 0.831391478215 0.831313920476 + C 0.747497140279 0.748527044799 0.749263430514 + C 0.918786523012 0.916053442319 0.747874445911 + C 0.916899619283 0.749735122312 0.915570322505 + C 0.749174988545 0.918162445935 0.914690377555 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cf68e3a0890ee8e6fc11fbffb7ac3eee77c96757 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_060_amp0.015", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_060_amp0.015", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..566dea60ed463e004e67f18ad435fc733abb4284 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1060' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..95ddce265059df651a9896d22b4c518ad2a1a5e1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_060_amp0.015/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1060' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002334972650 0.000654381279 -0.000860625869 + C 0.168842457368 0.166450373977 -0.000140696061 + C 0.167769206435 -0.002343930763 0.167139873861 + C -0.000512500979 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0.333257185618 0.833707663399 + C 0.664125090201 0.502620813476 0.835602090181 + C 0.748387954324 0.417475976543 0.747915644364 + C 0.916784221861 0.580255498854 0.749590462006 + C 0.915982956354 0.418288115671 0.919005434874 + C 0.752370322170 0.584956908858 0.916782194612 + C 0.667210958169 0.667204145324 -0.001654497355 + C 0.834939621515 0.834300613397 0.001032383753 + C 0.830135307900 0.667301302182 0.168076312303 + C 0.666645299614 0.832631424972 0.164756922961 + C 0.747989698795 0.750216334024 0.083004270204 + C 0.916317949249 0.918809817783 0.081572869181 + C 0.916182083029 0.752374697469 0.249562528421 + C 0.750092918019 0.916421232325 0.250989325113 + C 0.663786036326 0.666381616610 0.333409650536 + C 0.831934113446 0.833814958995 0.334435630186 + C 0.833966831427 0.669160749269 0.499392543113 + C 0.667365540191 0.834000622407 0.499669727851 + C 0.751588728553 0.750404032360 0.414983116736 + C 0.917718805198 0.915966675015 0.416214254433 + C 0.916318067338 0.751030685933 0.584845788998 + C 0.749776440557 0.916362713225 0.580463771823 + C 0.665671675741 0.665339549482 0.667102878589 + C 0.833183251364 0.832059382922 0.666880716705 + C 0.833238497699 0.663105658940 0.834886347811 + C 0.668083670764 0.832999832191 0.833827582702 + C 0.749544054144 0.747750983749 0.753032974290 + C 0.917717641181 0.917985145688 0.749601143196 + C 0.918244991242 0.748079298266 0.916322558054 + C 0.751037023490 0.915788047135 0.917943246846 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bddf9024fa099ef300bbfaaeba867a959d1f309e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_061_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_061_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b1f25663ad0ccf993f2b27ebf243483b539672eb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1061' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c4f80875ab95496ccaf3275b5d6649cc3220ef21 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_061_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1061' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000567708579 0.000391771578 -0.001345793728 + C 0.167422439631 0.170278564524 0.000327607523 + C 0.167705757423 0.001314872180 0.164527773717 + C -0.000247781533 0.166361978920 0.162695244079 + C 0.084807910274 0.081591769674 0.084603556906 + C 0.248583258674 0.253816677206 0.082812715024 + C 0.253590619721 0.083010540700 0.249900065675 + C 0.086261266408 0.248285080711 0.250093369285 + C 0.001008385693 0.000754675221 0.333413742323 + C 0.166490373780 0.168248654282 0.333663744773 + C 0.168472812897 0.000732445028 0.501215222992 + C 0.002118611520 0.166087128557 0.502067936389 + C 0.083040249069 0.080715520414 0.416051401823 + C 0.248649280672 0.250701494505 0.416132551925 + C 0.250238990882 0.085228891561 0.586110221406 + C 0.083880387550 0.252029062522 0.583002253071 + C -0.002921519419 -0.002204135063 0.666300889810 + C 0.168153619470 0.166306193466 0.668883057579 + C 0.170089988238 -0.001660171561 0.837304664464 + C -0.003055311129 0.170122108887 0.833270677145 + C 0.082898151960 0.083318345350 0.748504869667 + C 0.252806383516 0.248706656012 0.748944936930 + C 0.247422201405 0.081967734874 0.915357919782 + C 0.081899143837 0.249671609760 0.914583216033 + C 0.002980132118 0.333047751353 0.000699063979 + C 0.168277340908 0.503784576154 0.001700556896 + C 0.166203474481 0.331328405412 0.167298560203 + C 0.001985415593 0.500265268212 0.166788554517 + C 0.083732332674 0.413172066260 0.083607080735 + C 0.251368610428 0.583247952386 0.085433155410 + C 0.252162201862 0.415724888145 0.250825697270 + C 0.083413244310 0.579542037801 0.249650151080 + C -0.001926737451 0.333583757644 0.334609383361 + C 0.166259941472 0.498317849465 0.333770612591 + C 0.171233913552 0.329273351640 0.500435109024 + C -0.001016324550 0.499203659296 0.499804335770 + C 0.082690296930 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0.748648690344 0.917703832971 0.249638597372 + C 0.665129883845 0.668189892076 0.329162593874 + C 0.832315439157 0.834479619460 0.335622062752 + C 0.834214938784 0.665410546866 0.499904808193 + C 0.667211054187 0.836249947483 0.501720583111 + C 0.751734285611 0.750122267610 0.414665010158 + C 0.914038797615 0.916103605385 0.417973891535 + C 0.915728649519 0.751069385390 0.581848078821 + C 0.748803063476 0.919298214943 0.584766605400 + C 0.666093844086 0.665114379801 0.668440173655 + C 0.834971423663 0.834527983012 0.666334308072 + C 0.831287559668 0.666638938525 0.835964115264 + C 0.664967687366 0.833422023039 0.836390602896 + C 0.749431393480 0.749761738073 0.747476119043 + C 0.917831418815 0.915282500777 0.747094470656 + C 0.914884480683 0.750389582651 0.913713475198 + C 0.747409933025 0.917711959915 0.916531381450 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..93d62124c3c8134f83d1b10c9f61ed898f17ee59 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_062_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_062_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cf9a766b123706cf03757b21d17e3b4c99fb118c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1062' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f11c67b6e0f4ac17b8903a4f885acaa62815cebf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_062_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1062' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001708231713 -0.000600443505 0.003248613363 + C 0.169062203033 0.166465875128 0.001525431785 + C 0.166892819528 -0.003315941077 0.163016248925 + C -0.001699528612 0.163721608864 0.167174220787 + C 0.082305505029 0.084128266601 0.084156987219 + C 0.251289650421 0.248260684174 0.084297115612 + C 0.248214255908 0.084662816431 0.252285121315 + C 0.084684895942 0.249669044869 0.251059280915 + C -0.002865657297 -0.003286993050 0.334205767840 + C 0.169110801684 0.164365108474 0.333361713120 + C 0.167486895714 -0.001148587690 0.499365699033 + C 0.001146142014 0.166868865384 0.500210367672 + C 0.081497433129 0.083275115690 0.415922972944 + C 0.249356355650 0.248988124339 0.416615680441 + C 0.248377202531 0.083355928936 0.582651095078 + C 0.081591264909 0.246358114000 0.585104132227 + C 0.001394841206 -0.001504259622 0.667940693499 + C 0.164751355388 0.166092647220 0.665675582127 + C 0.166147853633 0.001207700112 0.832582236986 + C -0.000634780784 0.168055746595 0.833448664567 + C 0.082227290918 0.083783088935 0.751855269598 + C 0.251973491319 0.247524290290 0.747617897319 + C 0.251867272597 0.082795964024 0.912554890310 + C 0.081969158654 0.249179437503 0.916082479362 + C 0.001429639162 0.331596733349 0.001748495257 + C 0.167199574759 0.497595475682 -0.000597091276 + C 0.167591191635 0.333407274438 0.167374961780 + C -0.001097871349 0.501036852775 0.165921947567 + C 0.088092076739 0.414200631791 0.088375760993 + C 0.248222318954 0.585709232073 0.084879806978 + C 0.248300037036 0.417787069377 0.249073339426 + C 0.083847022857 0.583609694969 0.249347145393 + C -0.000808204801 0.333970418432 0.331644103826 + C 0.165047948862 0.501784835347 0.334133980393 + C 0.164224526312 0.331458219186 0.496006894966 + C 0.001700195906 0.501286937779 0.497965130196 + C 0.084547520656 0.420377537077 0.413789667044 + C 0.248850386385 0.580415491150 0.418439480211 + C 0.249820469773 0.415922614880 0.583758374087 + C 0.082292432652 0.582582688920 0.583846860042 + C -0.001140225819 0.332456806830 0.666374133073 + C 0.166837380060 0.501124463780 0.667756710304 + C 0.163863958436 0.335964772098 0.833443821857 + C -0.000619869017 0.498311296698 0.837051055236 + C 0.087743880352 0.420154528863 0.750226924011 + C 0.250643127283 0.586120056578 0.749550040430 + C 0.251011685968 0.417091335821 0.920252813414 + C 0.086017807286 0.583075466515 0.919516962158 + C -0.000007181988 0.665646616559 -0.000533289543 + C 0.166942176016 0.831866087075 -0.000967421308 + C 0.163969005911 0.665129459704 0.167105031116 + C 0.001947739955 0.835041644806 0.167470030547 + C 0.080475144082 0.748390799818 0.082964315955 + C 0.251799519868 0.915625914823 0.081053629072 + C 0.252706827734 0.748626421840 0.247892027834 + C 0.083758219482 0.916573077953 0.249065271924 + C 0.000000687592 0.664936098530 0.332377196874 + C 0.166599141258 0.829528350296 0.335118335742 + C 0.164100730440 0.664911959200 0.501869271056 + C 0.001064034201 0.833496538861 0.496807418310 + C 0.082201325493 0.749596006263 0.416398434606 + C 0.252133293614 0.920393969466 0.417815818233 + C 0.249001230594 0.752269719321 0.582231437078 + C 0.078429690300 0.914331308626 0.578900247956 + C -0.000717371427 0.666333457159 0.663689989347 + C 0.165070339340 0.830667495066 0.666429300080 + C 0.165071515482 0.668554227714 0.833650471108 + C 0.002999322148 0.832483384695 0.837341120057 + C 0.083338043081 0.749012307444 0.754501889262 + C 0.246582551049 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0.585899258358 0.417463868927 0.585123741749 + C 0.414954250076 0.584486356963 0.582078601657 + C 0.333595274798 0.334484292815 0.665673800423 + C 0.498099097673 0.500677685945 0.666414779853 + C 0.500254425289 0.334561524724 0.835776630326 + C 0.334572965700 0.500994188293 0.832398136398 + C 0.416018427711 0.417516126056 0.749321093949 + C 0.584175048675 0.581808957613 0.753605923939 + C 0.583695314677 0.416905906355 0.915764684736 + C 0.420242072223 0.580990953588 0.915352739288 + C 0.334928682760 0.667114580781 -0.001077970021 + C 0.498975632920 0.832789662854 0.000190897417 + C 0.502903711861 0.667797704597 0.168579264009 + C 0.332521681681 0.834297223814 0.163760790490 + C 0.417007078234 0.750220466101 0.086737532550 + C 0.586244435182 0.916183646577 0.081806111085 + C 0.581857411616 0.749449312970 0.252432933349 + C 0.417442122198 0.917634816352 0.251516132785 + C 0.331475269237 0.665341446337 0.334305640406 + C 0.498544207129 0.830480500898 0.331310004168 + C 0.501970584380 0.665967515234 0.500422111360 + C 0.331403558204 0.834042432207 0.499496136608 + C 0.417500603722 0.749106847320 0.417609165511 + C 0.582348355062 0.916516544653 0.416158900988 + C 0.583382371011 0.750521567230 0.582408366502 + C 0.416443101948 0.917015207091 0.584282192845 + C 0.333191131048 0.665008779003 0.666828248192 + C 0.501252862307 0.830841731258 0.664196869416 + C 0.498762337265 0.666307204653 0.829227334774 + C 0.334406298706 0.832992183994 0.828939164666 + C 0.414586172333 0.749438213010 0.746687155702 + C 0.585147109981 0.917015854761 0.751267525461 + C 0.581410109966 0.750768849234 0.915431934717 + C 0.416306945614 0.917326100452 0.916535715919 + C 0.668177590245 0.000259934058 -0.000865576004 + C 0.834908663971 0.168635927416 0.000163716251 + C 0.835830496918 -0.000440036636 0.166427558011 + C 0.666674850731 0.166424078594 0.166086264994 + C 0.748663940852 0.081475335585 0.083540344059 + C 0.918906346320 0.251521729832 0.084058657461 + C 0.919001343667 0.083369306374 0.248151924152 + C 0.749346890566 0.249886626093 0.249042290255 + C 0.667806872680 0.001748508569 0.330096021549 + C 0.833061470501 0.161240776701 0.333162183832 + C 0.833141291962 0.003319708114 0.502759100886 + C 0.668409215008 0.164872930043 0.498098294041 + C 0.747951492607 0.086186557090 0.414965064857 + C 0.915946042235 0.248318347494 0.414315162151 + C 0.917288321266 0.083619929507 0.579175668071 + C 0.747566704768 0.250476942625 0.583198366841 + C 0.665917331618 0.001132002743 0.663969660840 + C 0.832221303244 0.167634869922 0.665453144516 + C 0.833917478233 -0.002142285145 0.831793571715 + C 0.663335767101 0.162821929605 0.832443795629 + C 0.750841087803 0.083118776401 0.752168554133 + C 0.915932530726 0.246037493459 0.750643293742 + C 0.914650914639 0.083568602279 0.912395136985 + C 0.749485937686 0.251313320026 0.917751574582 + C 0.666198034015 0.333237395287 -0.000929233368 + C 0.832775817321 0.501171430475 -0.001401528987 + C 0.832114945793 0.330381181050 0.167875334372 + C 0.666068850184 0.497639581318 0.168203624486 + C 0.749811150427 0.415177464045 0.084899752902 + C 0.915926653211 0.580298341966 0.085022904069 + C 0.914994817969 0.422209514206 0.249065184747 + C 0.746131270336 0.586510442581 0.249792976442 + C 0.667043241214 0.333945187430 0.330688645573 + C 0.829182168005 0.503549900528 0.330309816592 + C 0.836293166698 0.334215719533 0.500225907595 + C 0.665690160919 0.504213830639 0.498603878900 + C 0.748656091502 0.417823276847 0.415307862333 + C 0.914675236997 0.583125265083 0.417852510113 + C 0.920080330645 0.420461531524 0.579887544797 + C 0.751849852069 0.581395746665 0.581488937602 + C 0.665560181844 0.332107829967 0.664569453252 + C 0.828889445842 0.502606853374 0.668249434500 + C 0.833206596900 0.331429161246 0.835546150841 + C 0.666452373164 0.498829515092 0.830164903111 + C 0.750910551339 0.415946367069 0.750392824883 + C 0.916886597241 0.584426250216 0.750311423742 + C 0.916002165301 0.417608858127 0.918349524367 + C 0.752795966330 0.581144944313 0.918651260996 + C 0.663604957348 0.668468960170 -0.001197381398 + C 0.834812653180 0.836029597534 0.000335129726 + C 0.833244848497 0.666482760667 0.165787153267 + C 0.668768173383 0.833131895839 0.162601161025 + C 0.751652490112 0.751554323659 0.083413922665 + C 0.915193495178 0.914498247173 0.081865520029 + C 0.917038247506 0.746554451106 0.250793225783 + C 0.750135617574 0.919072559451 0.251310619168 + C 0.665315283374 0.663506414729 0.331798474676 + C 0.835914840878 0.833883492979 0.334449749098 + C 0.832157397521 0.667572681529 0.497158838595 + C 0.668414545668 0.831173859005 0.496309851436 + C 0.754228262042 0.750252100712 0.416867036959 + C 0.913171748720 0.917830222054 0.418322623533 + C 0.916294187530 0.751663223705 0.585520995960 + C 0.750982567227 0.912618031179 0.581180992702 + C 0.669819448359 0.666820641862 0.666829044905 + C 0.831778981194 0.832141903920 0.668895710357 + C 0.836133953943 0.668156637680 0.834364212244 + C 0.667837812864 0.833201806479 0.831083711660 + C 0.747346420791 0.752457278204 0.749938464707 + C 0.917558302154 0.917060568324 0.750488722217 + C 0.917311366729 0.751303433494 0.915232119406 + C 0.752209901452 0.915287855111 0.917114218446 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..092bbe2a7d85b4f9f1376c66fa67764bd9af75ae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_063_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_063_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..42105dfe2dbead9c6655c508491c16e66e2d8f1e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1063' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8d435f1be9f59b98d91b7148b6e19d4723908b8c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_063_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1063' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002210992073 -0.000311430455 -0.001233213611 + C 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0.668462837312 0.329020871455 0.665235658402 + C 0.835684074533 0.500673367943 0.665593952472 + C 0.833457551152 0.334353647170 0.832250688797 + C 0.666429086243 0.501676323907 0.832023513561 + C 0.747463810495 0.415475540180 0.748338636833 + C 0.915536179511 0.580104740395 0.750440371909 + C 0.918288199789 0.415149560618 0.915448146482 + C 0.749649777587 0.581630118121 0.918505340759 + C 0.665005772899 0.665683768871 -0.001426535722 + C 0.835216292156 0.832901450500 0.003725089780 + C 0.833994513923 0.668831756438 0.166060606990 + C 0.664904923806 0.833271356203 0.165397544951 + C 0.746264780345 0.751894252522 0.083394529500 + C 0.915357812458 0.917369912413 0.083421049670 + C 0.919301543221 0.750808927689 0.249706720341 + C 0.751296006184 0.916599450221 0.250343580562 + C 0.668958353025 0.664482623899 0.331719888583 + C 0.832549562274 0.832823046727 0.335494886661 + C 0.830689282530 0.666611531849 0.498970604416 + C 0.669844841479 0.834985230359 0.500446112096 + C 0.751810751702 0.747533987624 0.420456040528 + C 0.915093255115 0.919015886251 0.417697693771 + C 0.917160685574 0.752271235600 0.585195929401 + C 0.750200695578 0.915878705474 0.583563272513 + C 0.666474522672 0.667328270670 0.668574132463 + C 0.834209080441 0.833678851898 0.665444412835 + C 0.833940111635 0.663496994583 0.831842804474 + C 0.667799723995 0.834987734127 0.833294713735 + C 0.750375648091 0.750692012247 0.751273593045 + C 0.916290236153 0.914829529065 0.750723622775 + C 0.920326708215 0.748275950203 0.916429467679 + C 0.749278111507 0.921176896325 0.914871086005 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f7f0b247a503d9b20f9128c296dfce6e76a1ed66 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_064_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_064_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bd3a7e22de08d18245bbb0b8a6bc3632a66b3a0b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1064' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4ba743ee62fe9233af2cf20a471496e6460df75b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_064_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1064' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000299893438 -0.000681592752 -0.002344354129 + C 0.164220803647 0.167728966269 0.001324461089 + C 0.165620969735 0.002633392024 0.162459932498 + C -0.002352064804 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0.585329912698 + C 0.751820554546 0.916111320354 0.584964689447 + C 0.664277783083 0.666122159265 0.665261562720 + C 0.833330061669 0.834706262944 0.667705218481 + C 0.834117614969 0.666923636403 0.833035475541 + C 0.668911666791 0.830442897634 0.832087150825 + C 0.750768679693 0.752855586403 0.749353635941 + C 0.916178993836 0.914255829124 0.748987910447 + C 0.917990338597 0.752951674889 0.916118520432 + C 0.748506729675 0.916797030647 0.913648855122 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..af474bd6ec43f0a6aca600367dd560b15e6ac29a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_065_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_065_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4f5b5f8bd639ec9d80453420cbd40dd1487107bb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1065' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..52298576ac72ab0a4dceb82804fcac811edd42c5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_065_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1065' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ec4ac23c45b8d26d8bea2f0f32d1b2fb4d6af803 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_066_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_066_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7146be5e3d4417a4d92dad6e9d7f9c8988840d65 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1066' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..472063545a9256b8c464d4dd2096b91256be09fe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_066_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1066' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..671fd32061b786b894bb90b5b43fc8c6de95e4f8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_067_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_067_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..dd7bdc8c77955d00b69385e26d9e33d32a293396 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1067' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d372e6d1373311796f787bc13bb5836cae6fbe48 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_067_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1067' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000985304403 0.000394394413 0.001521055260 + C 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0.753029343727 0.416510121399 + C 0.915776650387 0.918835095256 0.413249571426 + C 0.917003439316 0.751926691621 0.584384659259 + C 0.746070460237 0.914151023156 0.583119549799 + C 0.667554183184 0.667627567682 0.666655146471 + C 0.834698140339 0.834149883381 0.666426295492 + C 0.834338099702 0.665456560572 0.834523541673 + C 0.665083818943 0.834244362979 0.834198402810 + C 0.749441409498 0.751186711899 0.752883278715 + C 0.914760275695 0.918450047404 0.752030639077 + C 0.916279301563 0.751496872477 0.916190874468 + C 0.752347823504 0.911547610097 0.919367141695 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..082669ab354ee15b7fb01f54524e7d777f16db25 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_068_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_068_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ce5bef3ba22276f642028847afd34c94b1dbb22c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1068' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5229b6b29e98c0efc311c932ed783fd5b797338a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_068_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1068' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002078830320 0.000168152415 -0.001521260317 + C 0.169463620603 0.166238559851 -0.001013184480 + C 0.168760262854 0.001368352785 0.166043108594 + C -0.001852516989 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0.580655381571 + C 0.751228220948 0.915776863449 0.583933107998 + C 0.670560040233 0.665100875392 0.664796652899 + C 0.833479509931 0.836184147197 0.667001523307 + C 0.833416719399 0.666982674406 0.831455617273 + C 0.667001640238 0.832599139022 0.835804993441 + C 0.751491426582 0.747525960004 0.749470828369 + C 0.917653464048 0.914832206857 0.747982856335 + C 0.915803232788 0.750643754895 0.918605088049 + C 0.750433743306 0.921268734352 0.915401812053 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1e637aff72aa3b6a0605e19ad14661313750af1c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_069_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_069_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c93d911af4566d664e2bbfed388df82011178796 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1069' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..93b897f4119c91caf8469ce5662f3bbc7df6ca7a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_069_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1069' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 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0.250577849556 + C 0.749416633209 0.915150680082 0.249476211166 + C 0.668451796938 0.667533246741 0.335079395904 + C 0.833532779197 0.831652102824 0.335502437809 + C 0.835333306566 0.667013407290 0.501039092822 + C 0.667602937436 0.832457905860 0.499513898662 + C 0.748299835211 0.749506942616 0.418593293132 + C 0.918238584974 0.917710424365 0.418459355422 + C 0.915983900138 0.747807086620 0.583040133741 + C 0.749854802404 0.917929609191 0.584289219306 + C 0.668555425599 0.662900836016 0.665175157676 + C 0.833162583704 0.834229237983 0.670581041705 + C 0.831506759710 0.665339998112 0.832542142079 + C 0.665273209386 0.831673233426 0.833419152236 + C 0.751838416397 0.750223064705 0.748393207610 + C 0.916299935113 0.914725556989 0.751837263806 + C 0.919416228227 0.747018713076 0.917094713337 + C 0.748545546478 0.916784182808 0.916506764767 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..0b2f1489da5cd547772cbea14f3b7ea4bd51b437 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_070_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_070_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ae517e64d7e76202f271c53e4222160bd8dfa2bb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1070' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..46ccb1ab04892dc91c9d13f00d4e899466034915 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_070_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1070' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002506421600 0.002259259261 -0.000283542607 + C 0.165788223987 0.166884045457 -0.001627132836 + C 0.166323414907 -0.003433921500 0.162261255461 + C -0.001813057949 0.165671647613 0.163382854555 + C 0.082403552727 0.082335820039 0.083218272473 + C 0.251147842992 0.253199876160 0.084133725687 + C 0.248160707349 0.084578994972 0.252617707474 + C 0.081239563811 0.248010235615 0.247344061141 + C -0.001055035823 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0.835580004031 + C 0.746184397268 0.749591492378 0.752351872400 + C 0.916653528853 0.918054717520 0.752706615884 + C 0.917981727600 0.749518345408 0.917742652767 + C 0.746876926946 0.917583125441 0.918067723946 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..bd97f07d0a6e5c83f40b4e5f81190e5c250af5b6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_071_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_071_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..cdaa0e523bd12414a856bedfbcd94c66e2b7e1ee --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1071' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..843388631c4d8e7b397a410a6f720b04863063f6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_071_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1071' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000282122971 0.002170880751 0.000520751348 + C 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0.496452146433 + C 0.748489785779 0.750918850590 0.419254840899 + C 0.913600566862 0.918496969042 0.413152279265 + C 0.919278605398 0.749553936178 0.581997527996 + C 0.750662623466 0.914867775279 0.584297581929 + C 0.666434970751 0.659545801455 0.665151456342 + C 0.833690490113 0.835326549032 0.667286229894 + C 0.835296715821 0.664995863411 0.834693291167 + C 0.668057964474 0.830285067438 0.835388310381 + C 0.750611854117 0.749473926949 0.749441756628 + C 0.914726628288 0.917845638718 0.750564522884 + C 0.917756145407 0.750147627625 0.917051278618 + C 0.749446966572 0.918679178275 0.917799959415 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..19e8409ef1ae39c07862d410850b8fa893d7fbec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_072_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_072_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8476a6769711d397a29d7768c88cfff6d026395e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1072' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c12040f68f52dfcc306dca9e17b271f6710df652 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_072_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1072' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000323053532 -0.000251508486 -0.003304273902 + C 0.162957414808 0.165978317295 0.002371163583 + C 0.165349288930 -0.001243881215 0.164849361798 + C -0.002411714156 0.164958429246 0.167187423154 + C 0.082414090854 0.082329290352 0.082162845508 + C 0.250442941538 0.250729459763 0.079840192054 + C 0.248579095269 0.083166266133 0.250820315985 + C 0.083571991235 0.251537903895 0.247361275143 + C 0.000775969792 0.003833839039 0.333422523296 + C 0.166832023060 0.167637156139 0.332314107424 + C 0.164897014971 0.000108441230 0.496908685917 + C 0.000740056211 0.167721756838 0.497002464070 + C 0.083637986430 0.082928745808 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0.920301422020 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..21243ce7792a5077e525fcdfc42a3293987017b0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_073_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_073_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2a2fbd91a17c81713e74dd87c8e6ef54182f224f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1073' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..69abb43e6eae322ca063c2643b98b4caa6759295 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_073_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1073' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000318479654 -0.000700498552 0.001578716521 + C 0.168381805059 0.167898491144 0.000373564971 + C 0.164602679545 -0.001403638474 0.163693247622 + C -0.000418583005 0.165872983849 0.165679007821 + C 0.083855271454 0.082105055404 0.082697009365 + C 0.249091052670 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0.666845211900 + C 0.832864404076 0.835394599209 0.664872202263 + C 0.830091339502 0.670342667390 0.831805433037 + C 0.668723254704 0.834470777836 0.831871297254 + C 0.749751479803 0.749473032328 0.750666068455 + C 0.915232357174 0.916336760475 0.749930376682 + C 0.918725952361 0.749231635980 0.914843186840 + C 0.748981937664 0.917352638640 0.913355593975 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..aa7736d520d4792ab3703c64a91c4b1c71250df5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_074_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_074_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8dd4e93968bc6b5a59f7c029a112988cd35d4729 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1074' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..599b1c7aa1f26c2363289645e0600c84971c3428 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_074_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1074' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 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0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..556e4e8752dab10a005f310680f913abb3fe89a2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_075_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_075_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f1151b6050907c09a5f1abedbd7d317d8cf665f0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1075' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3c82586aa3d27fff48c8dbdb0ce80bf0348a7c6f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_075_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1075' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002482945312 -0.000346751505 -0.000045202020 + C 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0.754031142010 0.750533189054 0.414314151063 + C 0.918704545487 0.914660831294 0.417944675071 + C 0.918591673261 0.753787830019 0.583751692948 + C 0.750091291560 0.912878411430 0.582479823510 + C 0.665331722464 0.666328839465 0.665694632885 + C 0.834802743572 0.832287520490 0.667555428320 + C 0.833117409749 0.665502774181 0.831999642812 + C 0.667102117238 0.835895208002 0.831967408072 + C 0.750088849225 0.750904286508 0.749962968148 + C 0.913376878978 0.917561960997 0.747184551478 + C 0.913877055274 0.747561536169 0.916364272918 + C 0.748199026193 0.913983848073 0.917376847545 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..035c25011c92a8b2c528d6f941feb6eec2d00fd0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_076_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_076_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2cd0fba230cc548bcd10b77ffe4d902aafd40178 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1076' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c29276370a72d3eb829f46ef0b34957ed5d6e2ae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_076_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1076' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.000050378915 0.001416050170 -0.001363440897 + C 0.166547848588 0.168162464621 -0.002454650494 + C 0.165430166961 0.001855509938 0.166703225710 + C -0.000281397802 0.166594544277 0.168952478178 + C 0.083288345660 0.083418490733 0.083302038426 + C 0.246979852189 0.250939378202 0.081798615429 + C 0.247640953311 0.080069236451 0.247124065546 + C 0.079091979133 0.248084159524 0.249187652311 + C 0.001983471557 0.000113485528 0.333807114729 + C 0.169057817980 0.161337771691 0.334065350778 + C 0.167255211223 0.001539385964 0.496642755254 + C -0.001072822624 0.164926671401 0.497592949009 + C 0.087655635758 0.082275388117 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+K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ca922b303a2e4532f3f6509325c6b41b454d99ea --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_077_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_077_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f7835718221b7c163fa80316bbb8655d1aaa49e7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1077' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7e404e740413e245a55cde4c5e0f6174fda5fc67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_077_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1077' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.002629709954 0.000572685908 -0.001470155733 + C 0.170358881001 0.166468733662 -0.001049623813 + C 0.167179331755 0.000368309238 0.165956555593 + C 0.001110053706 0.169489544817 0.168382715052 + C 0.083055048810 0.086653889351 0.084234383950 + C 0.247948377362 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0.417749064858 0.745715726254 + C 0.919889137146 0.584531600086 0.752139247697 + C 0.916347172640 0.413874310363 0.914192038596 + C 0.753190819812 0.580291972845 0.913964817217 + C 0.665857715490 0.664078545432 0.000996430355 + C 0.834474902417 0.834106510180 -0.001147845517 + C 0.833873022465 0.670000134983 0.163986556253 + C 0.668753735427 0.834843447235 0.166469930059 + C 0.750310943501 0.750666707084 0.081508218659 + C 0.913615947783 0.918360938069 0.081006614576 + C 0.914623588645 0.749036403362 0.250531713102 + C 0.749066711385 0.915313562754 0.251780695842 + C 0.666043902066 0.665174276861 0.334070880979 + C 0.833442829284 0.833387009469 0.334162105252 + C 0.833076446268 0.668245422412 0.497330339710 + C 0.668986607066 0.831626587596 0.496941138782 + C 0.748526650253 0.749346743194 0.415292990984 + C 0.914862792671 0.918555414372 0.415039466576 + C 0.912446892480 0.749345030070 0.587156135009 + C 0.748011330152 0.914985235304 0.582578866702 + C 0.669552781572 0.665994720619 0.664754076805 + C 0.834011914364 0.833872814856 0.667576208702 + C 0.831347879031 0.665611653679 0.835437189381 + C 0.667431107461 0.834844727150 0.833232207597 + C 0.751974351769 0.750547894442 0.749021516406 + C 0.918059929828 0.915031193357 0.752884871473 + C 0.918550838727 0.749452936038 0.916320958393 + C 0.750247383559 0.916343589920 0.919131855730 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9718de6b9930e592d3cc80b6cf72f86e2dbaf222 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_078_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_078_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4327f52b20f7e7f29cb5afaa3a83e95a19ab9a5a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1078' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..25ce7f2a41c38543cc099845ad7cdc996eecbafa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_078_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1078' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001006941584 -0.002808220957 -0.000483414958 + C 0.168073155242 0.168563071219 0.000212712828 + C 0.165482023339 -0.000082395754 0.165442182958 + C -0.004308519281 0.165074199791 0.167620583308 + C 0.082827470748 0.082756659032 0.085401987334 + C 0.248198340776 0.248381061531 0.083951854401 + C 0.248669575185 0.081993589563 0.252895497307 + C 0.081329703470 0.248630970753 0.250820281708 + C -0.000091400537 -0.002566984554 0.336667633210 + C 0.165182193634 0.166207776826 0.334149748815 + C 0.170708089846 -0.000765798880 0.498281634806 + C 0.000930232530 0.170569368256 0.500254101325 + C 0.082799794923 0.084064664595 0.412787829199 + C 0.248850537674 0.246588524019 0.415993819231 + C 0.249041238281 0.078403829389 0.583668344796 + C 0.084488563964 0.249638522149 0.580476774419 + C 0.002364697567 0.003545756358 0.667414615495 + C 0.166004771497 0.166029170759 0.667476569569 + C 0.166834875546 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0.914925449549 0.586169441937 0.418772643117 + C 0.917326941116 0.419940531598 0.582618916652 + C 0.751484286000 0.583854440641 0.582141211331 + C 0.665530733059 0.337129372855 0.668646508573 + C 0.834995808600 0.498831383026 0.667989804512 + C 0.832645485189 0.336506941499 0.835600235245 + C 0.668384873582 0.501528400309 0.833169262264 + C 0.750910526257 0.419547397353 0.750872177495 + C 0.915095368064 0.585678809181 0.748730159956 + C 0.916611417499 0.415781378202 0.911790517755 + C 0.750327584891 0.587394213951 0.917264714377 + C 0.672205031246 0.666380305008 0.000413883217 + C 0.833138528297 0.833446094308 0.000691523467 + C 0.836156059140 0.665098870955 0.166682955493 + C 0.667817479553 0.835725786362 0.162633807578 + C 0.747386464777 0.750075910950 0.085425280161 + C 0.915768328785 0.917916947666 0.087029939399 + C 0.916686006280 0.749573574105 0.250881893548 + C 0.750336466354 0.917143723517 0.249661971189 + C 0.666186082800 0.664789403201 0.334479562493 + C 0.831390052051 0.831806119812 0.331094556365 + C 0.832723760924 0.666715128178 0.497944672275 + C 0.666168914633 0.833635603315 0.497066964636 + C 0.748580605864 0.753372861577 0.415342250342 + C 0.917990705016 0.915718152379 0.417040665140 + C 0.915176518484 0.746445651770 0.582509131747 + C 0.750825774025 0.917934354497 0.583600655504 + C 0.665213729776 0.668386600428 0.665317315178 + C 0.832098460889 0.831501295099 0.665876011369 + C 0.832780896531 0.667214872184 0.830804784391 + C 0.665806257904 0.831837051009 0.834132451159 + C 0.750565438873 0.748075879870 0.750919992646 + C 0.916568814621 0.918149102892 0.748792385442 + C 0.917770198374 0.751616643303 0.916795480425 + C 0.753920831385 0.917585229717 0.919961320369 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a8847f4f2005862194c1bea2f3fff04415fd4f3a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_079_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_079_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..80f526ca168d4e1381c981f17d286d47e63c6f98 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1079' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7853c7e63dc954b2968e2a40b6c2f4ec5d972d97 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_079_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1079' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004713296750 -0.003126608059 0.002152422397 + C 0.167631698294 0.167121585601 -0.001235136218 + C 0.165000829537 -0.001968297291 0.170821975955 + C 0.000910910488 0.164126384921 0.164699346181 + C 0.079548419341 0.085559406520 0.083417972659 + C 0.250951646994 0.250004545457 0.085104761983 + C 0.249258296846 0.083885513129 0.250512194784 + C 0.081164755827 0.248648654527 0.249433881121 + C 0.000599942831 0.002594941318 0.333549644644 + C 0.166502728688 0.167246005734 0.333039780095 + C 0.166624234504 0.002833209250 0.499583095622 + C 0.000489564216 0.165461253629 0.502356494309 + C 0.081629947662 0.083198980497 0.418502940990 + C 0.248381487534 0.251622058449 0.412836965688 + C 0.247959193513 0.083157297928 0.587836913400 + C 0.083605212184 0.250311688763 0.585478412650 + C -0.002030374956 -0.005669231921 0.669907208202 + C 0.167796763488 0.165834455871 0.666773868274 + C 0.168633092138 -0.000241595553 0.833604123335 + C 0.003804011700 0.164342486569 0.834299993948 + C 0.081049402658 0.086254962104 0.750547810709 + C 0.248716330432 0.247195453229 0.749345492792 + C 0.250346935225 0.085498422791 0.914622724322 + C 0.081792129788 0.249071043081 0.915217857618 + C -0.000961691889 0.331566821863 0.000779627524 + C 0.165764061868 0.500020198458 0.000568739798 + C 0.164088579497 0.334442811589 0.167058132169 + C 0.000393394799 0.499750855051 0.166162830020 + C 0.083433899920 0.416845535188 0.081127596187 + C 0.252944209842 0.582032969262 0.083458008047 + C 0.252177746666 0.416027889212 0.250442902542 + C 0.079237949362 0.579629371992 0.249952183781 + C 0.000354111035 0.335400665793 0.334830684261 + C 0.163691153990 0.502370369379 0.331108185714 + C 0.168279189361 0.332489090160 0.505075783444 + C -0.001103352959 0.499861638202 0.500295865965 + C 0.082880076753 0.414802975139 0.420786098981 + C 0.248858677861 0.582125046883 0.416462201207 + C 0.250361179159 0.415386671594 0.585115389432 + C 0.083618777825 0.583370892310 0.584376409871 + C -0.001586018380 0.332239912574 0.666625458776 + C 0.168404674766 0.499544191589 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C 0.250155448899 0.750871641548 0.584874986287 + C 0.084358821173 0.915349609115 0.585049279519 + C -0.001512090878 0.669027671488 0.669152361118 + C 0.166647787095 0.832122177935 0.665365765462 + C 0.164622006740 0.664942300191 0.832996064728 + C -0.001045552738 0.830324442744 0.832429547570 + C 0.083506943320 0.749366204688 0.748327414205 + C 0.245530904528 0.918807473099 0.749925960907 + C 0.250599383857 0.750337950793 0.917596240569 + C 0.083782981662 0.916850966402 0.918093254319 + C 0.335160978353 0.002585358597 -0.001554834437 + C 0.500466182732 0.163666239143 -0.000899745012 + C 0.499631847541 0.001384746496 0.166446511734 + C 0.334590799496 0.166021683807 0.165586947084 + C 0.415167463821 0.084624286232 0.082626122052 + C 0.578798259186 0.251188191899 0.081596544374 + C 0.583694403935 0.081223041623 0.250027533286 + C 0.411301913987 0.249937041377 0.248364323298 + C 0.330963956175 0.001428242670 0.333111532346 + C 0.499543762431 0.165312949320 0.335005268148 + C 0.499187485474 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0.832977669820 + C 0.752669486567 0.082830709990 0.748422751941 + C 0.913555344817 0.249166581020 0.748043105092 + C 0.914240870279 0.082750671418 0.918794105722 + C 0.751747544471 0.247603972790 0.916735235424 + C 0.667457507006 0.334426111704 0.002997220715 + C 0.831147224946 0.498344407722 -0.001238401818 + C 0.834018048259 0.328246246349 0.166239293417 + C 0.663335402159 0.499995650817 0.170535611632 + C 0.751683961453 0.414374860645 0.082550911867 + C 0.915003676725 0.585752867576 0.079218180640 + C 0.915845750373 0.415364815783 0.247807296336 + C 0.753099777628 0.580406174340 0.247767908943 + C 0.669648692585 0.333147201726 0.333005308657 + C 0.832164573677 0.499995920727 0.332531237855 + C 0.831960348149 0.330714105497 0.500075227397 + C 0.665550792755 0.499123210112 0.501232901957 + C 0.749054824033 0.416461263949 0.419794776040 + C 0.917383679356 0.582324534317 0.414616102945 + C 0.916418794038 0.418138891432 0.582230436722 + C 0.749919055044 0.582182817400 0.582571282045 + C 0.664279274235 0.333726551631 0.666823077426 + C 0.835976147124 0.500081001189 0.665212535357 + C 0.835925338705 0.333891835663 0.833564162840 + C 0.666516958913 0.500158915047 0.831591775374 + C 0.749714072684 0.416123649101 0.750533534857 + C 0.918620247568 0.585005715359 0.750822391346 + C 0.913312377789 0.415720885714 0.913128259993 + C 0.751889461872 0.582975214573 0.916258577749 + C 0.665252143624 0.668896222027 0.000057174074 + C 0.832986827923 0.833434728427 0.000244848172 + C 0.832948879001 0.668893769156 0.168874568809 + C 0.666709556859 0.831747214210 0.167145209947 + C 0.748755079832 0.752534694167 0.086136851657 + C 0.917881208509 0.914365962341 0.082331138769 + C 0.916160950345 0.748297957723 0.249303173354 + C 0.750304475521 0.917521873096 0.252277073116 + C 0.666496701938 0.665976536456 0.330796846623 + C 0.833853655892 0.832358618492 0.332815525344 + C 0.832148316789 0.665534552556 0.501214560155 + C 0.666433668221 0.836126222827 0.497784041720 + C 0.752210857559 0.748952258214 0.416437324105 + C 0.917464754939 0.918459341137 0.418532995101 + C 0.918496723411 0.749485795783 0.586596103157 + C 0.751024298725 0.911041934472 0.583319265049 + C 0.665878709449 0.666005740640 0.667781113940 + C 0.833831919155 0.831994507818 0.669401037137 + C 0.830856740112 0.664063839724 0.831228727513 + C 0.667422278343 0.833945224578 0.831740324421 + C 0.748812850770 0.749917593277 0.747928236583 + C 0.918084567209 0.919519254661 0.749593464079 + C 0.917239976477 0.750128227539 0.919147971462 + C 0.753553083058 0.915923899287 0.916652766448 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='../../../pseudo', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..cadee88beb534fea303bc3422fac5edaee38f245 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "tier1_fine/frame_080_amp0.020", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/tier1_fine/frame_080_amp0.020", + "tier": "tier1_fine" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e92c550dc7fb56daa1aa17dcd34cc3fd2bf5718c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'dtier1080' + outdir = './tmp' + real_or_complex = 2 + wfng_flag = .false. + rhog_flag = .false. + vxcg_flag = .false. + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. +/ diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0f75c5933a71ea04b66087f0fb99569531e76b7b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/tier1_fine/frame_080_amp0.020/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'dtier1080' + pseudo_dir = '../../../pseudo' + outdir = './tmp' + tprnfor = .true. + tstress = .true. +/ + +&SYSTEM + ibrav = 0 + nat = 216 + ntyp = 1 + ecutwfc = 80.0 + ecutrho = 320.0 + nbnd = 512 + occupations = 'fixed' +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1e-13 +/ + +CELL_PARAMETERS angstrom + 10.701000000000 0.000000000000 0.000000000000 + 0.000000000000 10.701000000000 0.000000000000 + 0.000000000000 0.000000000000 10.701000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001529686531 0.000570479770 -0.001778235762 + C 0.163211396259 0.165476264761 0.000538719356 + C 0.165856119709 -0.002045336540 0.165508119877 + C 0.003347710006 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