diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_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_001_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_001_s-0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7272947e8094dae5ffa9c458d9b4404cc99bc454 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_001_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_001_s-0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ba2b6e3c2eb74a9a1fb0627c4ff7544cf23f3e9c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_001_s-0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso001' + 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 10.593990000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000502631243 0.001857280597 0.000527828400 + C 0.169718924221 0.162899086681 0.002249409579 + C 0.166959641982 -0.000736201999 0.166501242045 + C -0.000611783296 0.168661834178 0.166973241563 + C 0.085906630810 0.084140770396 0.086827119849 + C 0.251966524920 0.248140722296 0.081577949922 + C 0.247250164762 0.084363914191 0.249776833910 + C 0.081755556251 0.249801994153 0.249610736546 + C 0.000133354120 0.000586447701 0.332771229784 + C 0.168518017041 0.166232422462 0.333359708982 + C 0.164766246275 -0.003019877774 0.500983248795 + C -0.003292626144 0.165439841648 0.497734103657 + C 0.082646796485 0.083844797817 0.416023582240 + C 0.249935751115 0.250407554921 0.415148418306 + C 0.248557899410 0.081819999652 0.582156490601 + C 0.081900696409 0.248388428265 0.582522314924 + C -0.002416176164 -0.000002777755 0.665990027327 + C 0.166834186523 0.165480517804 0.666292609834 + C 0.166756048200 -0.001358736285 0.835412323995 + C -0.000313332830 0.167431701632 0.834747145825 + C 0.082956559171 0.084681478280 0.745587228073 + C 0.251173434226 0.248132401064 0.748446144604 + C 0.249607658606 0.079724412954 0.915602024131 + C 0.085226389638 0.247230592522 0.919017441847 + C -0.003921801162 0.333058003083 -0.002057358017 + C 0.167844943632 0.499545122196 0.000096014356 + C 0.163968313160 0.333814955947 0.165095195617 + C 0.001702654657 0.499524729792 0.168243076933 + C 0.082187732233 0.419429138277 0.085083909942 + C 0.247669417026 0.583855954524 0.083249658259 + C 0.248858109310 0.415838499250 0.251288903107 + C 0.084811866907 0.584332394157 0.250731886972 + C 0.000112351715 0.334874019450 0.333377469822 + C 0.168234537775 0.498671577759 0.333479068381 + C 0.163280991635 0.333100093787 0.499669007168 + C 0.000394819514 0.498564053177 0.502956120672 + C 0.084460023676 0.415216566363 0.418460836530 + C 0.253959209293 0.585980961874 0.413213935510 + C 0.247021884076 0.416288797792 0.584547864925 + C 0.084863333157 0.581829545437 0.586178301249 + C -0.003284852987 0.332817021384 0.668829358020 + C 0.167565998688 0.502192973735 0.666268002195 + C 0.165733251536 0.336753907134 0.834417661531 + C -0.000515584854 0.499927447034 0.833314372489 + C 0.082843968310 0.419414822574 0.747783687797 + C 0.250838389098 0.584856502251 0.747606524814 + C 0.253329057879 0.417627781301 0.912362635551 + C 0.084073697239 0.578333493150 0.921131236075 + C -0.000740959404 0.664540110014 0.000848889928 + C 0.168225418524 0.833127001939 0.000184636343 + C 0.166856300809 0.665919030127 0.165206837667 + C 0.003399259143 0.832907723729 0.169071942485 + C 0.082675129690 0.744714253835 0.085516238516 + C 0.250833066949 0.913676791858 0.080723131329 + C 0.247896245101 0.748445667130 0.249817909376 + C 0.085938550944 0.916166990722 0.250683474905 + C -0.001630707297 0.665327603992 0.335196933993 + C 0.166077464158 0.834777580806 0.334290969713 + C 0.168280714991 0.667780233495 0.501235413951 + C 0.000515380203 0.829820111049 0.503583971748 + C 0.082137833617 0.751871291136 0.417834643792 + C 0.251158174622 0.920810195408 0.415863941410 + C 0.250425844873 0.752317961952 0.583602638220 + C 0.084860352194 0.913014381335 0.584129841013 + C -0.001374009499 0.667228787109 0.662559800123 + C 0.167610670078 0.836663091603 0.668679574475 + C 0.164369905966 0.666213375130 0.834954249967 + C -0.000809452239 0.832411545390 0.833254098072 + C 0.085383737558 0.751978054040 0.748201159116 + C 0.251931204788 0.914504285410 0.747221836770 + C 0.247300274741 0.750284822971 0.914315820496 + C 0.078749470894 0.915329469530 0.914513366682 + C 0.332176513703 -0.000856986272 0.000487402815 + C 0.501016891017 0.168250902683 0.001131506175 + C 0.502124761552 0.000716761819 0.165573129104 + C 0.336112288463 0.164532810462 0.165126302503 + C 0.417791175749 0.082598396299 0.084563658689 + C 0.581077713002 0.253520159933 0.083957008353 + C 0.584819472724 0.085116112119 0.250115573837 + C 0.413933411786 0.250806013277 0.251542370677 + C 0.333611836455 -0.002148064203 0.331589614372 + C 0.499533168029 0.163527770580 0.333651711795 + C 0.501254305655 0.002797371277 0.499843334387 + C 0.333680385959 0.168647286971 0.500377110443 + C 0.418254260558 0.083105136678 0.416043108947 + C 0.583435878085 0.251905696843 0.414765448299 + C 0.581675067479 0.083775075039 0.583874495218 + C 0.415235402050 0.250489895509 0.583923179178 + C 0.332664812388 -0.001965048926 0.668210342788 + C 0.498961559736 0.167555377979 0.666658840650 + C 0.499697303094 0.000403965650 0.835744398125 + C 0.336117607617 0.171634588248 0.833842837134 + C 0.417589371174 0.086542357574 0.749737775134 + C 0.583192022218 0.251890082423 0.752267729715 + C 0.583565087497 0.083473169261 0.914390148326 + C 0.415114903283 0.246891872556 0.916350825522 + C 0.331352970732 0.333761065093 0.001236154525 + C 0.498214778920 0.502156828100 0.003634201310 + C 0.498833012600 0.331653834095 0.166985013224 + C 0.332637629697 0.499424698244 0.164206847636 + C 0.417500418051 0.416881906040 0.080798670580 + C 0.585249183132 0.581987751677 0.080063831461 + C 0.584793470741 0.417310604739 0.251501360685 + C 0.416276132206 0.582244661661 0.249292900030 + C 0.336621358973 0.332537099386 0.326821017771 + C 0.501097865351 0.502689370856 0.332888767973 + C 0.504597473765 0.335120775009 0.497903493001 + C 0.333177025804 0.500870316192 0.500654221866 + C 0.416088478270 0.416234602860 0.414289813157 + C 0.583405974641 0.585206847329 0.418713330559 + C 0.581228007602 0.416998808892 0.583757042749 + C 0.415364695511 0.582376895908 0.581995573410 + C 0.332810578838 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C 0.830769954350 0.165608636316 0.331417885884 + C 0.832052032911 -0.002084677904 0.502614605480 + C 0.666955300888 0.168055997150 0.498226075262 + C 0.748112133665 0.083323634594 0.418644120330 + C 0.917050378506 0.245671134809 0.417271406202 + C 0.916119071541 0.080276921117 0.578793511315 + C 0.750022072787 0.249525117335 0.581565777000 + C 0.664369501181 -0.000714222090 0.666747025179 + C 0.833708595296 0.160865065669 0.665918283804 + C 0.834156506916 0.002816835896 0.831399987941 + C 0.668987841917 0.165137002958 0.835428531020 + C 0.750056415229 0.081071190195 0.746381996596 + C 0.915490271100 0.248576687039 0.749522478074 + C 0.918081363201 0.084405937550 0.916007702091 + C 0.749700559232 0.246213506952 0.918534705946 + C 0.667039657189 0.333718913413 -0.000622039525 + C 0.836640398527 0.494590041582 0.000545128141 + C 0.837563528938 0.332197487642 0.165117415569 + C 0.667228589269 0.496974510733 0.165450313090 + C 0.750040597769 0.419641652868 0.083813536387 + C 0.916076169571 0.583089004331 0.080555436721 + C 0.917330783626 0.418404871354 0.246966949276 + C 0.749788701172 0.583045126716 0.250355612811 + C 0.667186515323 0.331734131680 0.335267901100 + C 0.835394962230 0.500375034973 0.333233427589 + C 0.831090964199 0.330182062279 0.500908095027 + C 0.668395707288 0.504134189903 0.500599635590 + C 0.749842619702 0.416210466045 0.416929430656 + C 0.918356708261 0.582959215546 0.418451155050 + C 0.918430941541 0.417257897977 0.582423779412 + C 0.749720122494 0.584189119412 0.585246834674 + C 0.668232197187 0.332463796735 0.668664812698 + C 0.833302110575 0.502996149457 0.666731914963 + C 0.833817440751 0.335031388533 0.834255506200 + C 0.667431986711 0.497455972767 0.834139758324 + C 0.748347173496 0.418977308328 0.749875607846 + C 0.913875057051 0.585769964665 0.751099445434 + C 0.918641066830 0.415632421205 0.916859478368 + C 0.750692621224 0.582532296007 0.914997967488 + C 0.668803331075 0.666532600668 0.003101690930 + C 0.834106279208 0.833322912465 0.000568104072 + C 0.832280504139 0.665270321029 0.164061007452 + C 0.668557959359 0.836175737571 0.169003537994 + C 0.749018206246 0.749279696382 0.083120169210 + C 0.916849053614 0.916912551245 0.087594242561 + C 0.916436566614 0.753096400898 0.248247385911 + C 0.749430144076 0.913489987449 0.249784310356 + C 0.664526421003 0.665560664365 0.334204172282 + C 0.829333635066 0.833747901758 0.335977974800 + C 0.836091574481 0.668459679161 0.501170037250 + C 0.665880361904 0.835667822075 0.498641312372 + C 0.752532205662 0.750351112619 0.416577678028 + C 0.918016392651 0.918753822372 0.415685380989 + C 0.913380784776 0.752372756303 0.584812529197 + C 0.744377335488 0.922912739742 0.586786306463 + C 0.667513794165 0.666347549035 0.665204137947 + C 0.832767900696 0.835044058538 0.664266701155 + C 0.832911689490 0.668026067040 0.833854839937 + C 0.667087942815 0.835739345131 0.832867892828 + C 0.752203095611 0.751956454438 0.749650006065 + C 0.916890657112 0.914302973190 0.746848349392 + C 0.914295333803 0.753939759802 0.918209332353 + C 0.746990869771 0.914021366539 0.919608314037 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_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_003_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_003_s-0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ceeedcbb0772374328e231fd55bad542b8301f78 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_003_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_003_s-0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..c74aee032c86ea78deaf048c2fec474e27fccde1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso003' + 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_003_s-0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b477557c1905f2858c81416d34cd2170cd83a774 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_003_s-0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso003' + 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 10.593990000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C -0.001413599909 -0.000481088069 0.000829060649 + C 0.162647204582 0.165198176539 0.002898766703 + C 0.163177609985 0.001399537554 0.166966716766 + C 0.003099358875 0.167524940323 0.165552752103 + C 0.082397390983 0.082137142797 0.083267753774 + C 0.251864532138 0.249343662823 0.079815653027 + C 0.252629683261 0.079917063525 0.247164000875 + C 0.082656500761 0.246657163463 0.249146766104 + C 0.002496993620 -0.005404962210 0.334755578836 + C 0.162854690521 0.169400395333 0.333833818856 + C 0.167430835015 0.000646138981 0.502385702607 + C 0.001490630485 0.169478844217 0.502614186448 + C 0.083404339930 0.082664305785 0.415476103302 + C 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0.751161040314 0.751851970114 0.084121608514 + C 0.911590367298 0.915696341500 0.081362023173 + C 0.914758188954 0.746547155514 0.250896399666 + C 0.750181031660 0.919005752612 0.255292554482 + C 0.664110827572 0.666704864065 0.334687223696 + C 0.830410811209 0.836031139699 0.335947801843 + C 0.833230502783 0.667500046494 0.500797621913 + C 0.668856570900 0.829437562486 0.498982942390 + C 0.749673181996 0.752386214150 0.416904605866 + C 0.916473939823 0.918616796556 0.414595646398 + C 0.913274890991 0.748620664529 0.583297400620 + C 0.747916460122 0.916406205565 0.585780104141 + C 0.666812446708 0.671045290832 0.668004454042 + C 0.832589842455 0.830507394346 0.668485867363 + C 0.833200298541 0.664832830202 0.831505056230 + C 0.667370265449 0.832800452519 0.832750368400 + C 0.748464364365 0.750856301126 0.749278350757 + C 0.916035098467 0.915989714547 0.749768849599 + C 0.920250688280 0.750866310366 0.916926545513 + C 0.750115894025 0.917713868933 0.919237614204 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_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_005_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_005_s-0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1c58554f6a2ea811af6e20f4ee7714ef8363899d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_005_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_005_s-0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7ea5d4850ab112129a9e26a439148852e5a7cbb2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso005' + 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_005_s-0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9d9e661c84a892b890d2724e6125bbb1d6afabce --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_005_s-0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso005' + 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 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0000000000000000000000000000000000000000..9a5f47685b4caac24e8a0ac9b7fbf97bcfef6595 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_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_008_s-0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f5298d91a8ae133a00129e713e35f6ebcffe05e1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_008_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_008_s-0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1e2f900ef9d63c10fb9d085ceafe7c46178c34c8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso008' + 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_008_s-0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9a591a86d75d34533e558b89513c0a4d1027721f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_008_s-0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso008' + 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 -0.001976081053 0.000011158973 -0.000447382033 + C 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b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_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_010_s-0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6abb0de9daa1c22e0093e7525cb3c015f3a6a49a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_010_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_010_s-0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..5580df004ede3d51372a9bd56ffd345b5709c31a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso010' + 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_010_s-0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f830687c82cc25ae33a6394092f5f80c2391a664 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_010_s-0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso010' + 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 0.001512199700 -0.001632763499 -0.000964290673 + C 0.165393842544 0.167728235910 0.001249356493 + C 0.165909325988 0.001327973131 0.166632844088 + C 0.000253938922 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0.583045358204 + C 0.746357271077 0.920186885698 0.577904925385 + C 0.663966481316 0.668325154505 0.667730214569 + C 0.835142249084 0.830333302544 0.669435371342 + C 0.834498467842 0.667492559177 0.834451502636 + C 0.666762803114 0.829798126562 0.828653627828 + C 0.750285280366 0.746790162957 0.749254256521 + C 0.910897534585 0.914030089426 0.749688620002 + C 0.919881599866 0.746773279413 0.915230871483 + C 0.749632296646 0.919840378656 0.916477557709 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_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_012_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_012_s+0.005/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..d17e937023be7133998fe0b146142e9f8d8e2767 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_012_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_012_s+0.005", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..964a386bbc319ab8e42f0cf0cd6a361649bcca29 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso012' + 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_012_s+0.005/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..853d15762499b55a6f0c6629057381e821156e15 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_012_s+0.005/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso012' + 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 0.002303481360 -0.001419912665 0.001235640254 + C 0.164827320280 0.171165777810 0.000869223667 + C 0.167385004305 0.001124449910 0.166608864673 + C -0.000307663905 0.169499926090 0.169810753249 + C 0.081597363106 0.079667458829 0.082397329418 + C 0.246692336630 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0.663594790402 + C 0.831760410850 0.833609578688 0.665027916489 + C 0.832125422554 0.667448030224 0.834964643919 + C 0.662608565678 0.835644799122 0.833168720645 + C 0.752883501780 0.748605398724 0.747745366738 + C 0.917831357160 0.916423649002 0.753204257302 + C 0.915933163588 0.748549148400 0.915175886963 + C 0.752478922478 0.917381606247 0.914765483634 + +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/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_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_016_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_016_s+0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3e01659ebe1fd247b9c9c8e98e9bc4851d629c5a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_016_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_016_s+0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f9be88f6d50807d22308087d3c0eff74c28bfb6a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso016' + 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_016_s+0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1e0a9cb76ebcc275510ef2f8884db4ffad4ea442 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_016_s+0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso016' + 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 0.002151295887 -0.000448227732 -0.002988877406 + C 0.169447056383 0.165172039896 -0.002591294623 + C 0.167626941424 0.002812565558 0.167003680316 + C 0.001712444822 0.165597802548 0.166009262571 + C 0.086591777989 0.079680247728 0.082385779782 + C 0.250983249044 0.248278713276 0.083338590930 + C 0.250401698417 0.083207670128 0.253234273422 + C 0.086068488565 0.248980850936 0.250066656830 + C -0.001832677152 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0.834074821076 + C 0.745903493608 0.750640893879 0.751634906394 + C 0.916950696675 0.917974680778 0.749325701915 + C 0.918101087416 0.752735074021 0.918425631131 + C 0.746165945883 0.916044769731 0.915313827911 + +K_POINTS automatic + 3 3 3 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/calc.py b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_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_017_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_017_s+0.010/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..14804e4124222fcad0f4ff1b6ae770d04a7a5de4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_017_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_017_s+0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..06522e82c0c87db6174593b137a516a1241a4a77 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/pw2bgw.in @@ -0,0 +1,11 @@ +&input_pw2bgw + prefix = 'siso017' + 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_017_s+0.010/scf.in b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..761806da54ab8daacf4b13c22ac15ec9538041b3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_017_s+0.010/scf.in @@ -0,0 +1,254 @@ +&CONTROL + calculation = 'scf' + prefix = 'siso017' + 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 0.002572900180 -0.001896057872 -0.002593370769 + C 0.164536547376 0.165703825004 0.001397388253 + C 0.162505674279 0.001240070004 0.166680497688 + C 0.001490241377 0.165881977594 0.166583903921 + C 0.082330572010 0.081566884933 0.084839983868 + C 0.248074587059 0.247648378109 0.082472959286 + C 0.248309729646 0.082693085885 0.251704400866 + C 0.084773590845 0.251031554229 0.251148544175 + C -0.000866174137 0.001435761591 0.335547769596 + C 0.167663688597 0.167624811061 0.333046846880 + C 0.165369634568 -0.002012268049 0.499145417182 + C 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0.831357584372 0.164886422343 0.333239026862 + C 0.831433848419 -0.000346428516 0.502261830801 + C 0.665499193051 0.166426753476 0.500240903703 + C 0.749081497697 0.081753767345 0.413076373480 + C 0.914911530962 0.249420110771 0.418925702678 + C 0.921509427461 0.083390048050 0.581489210616 + C 0.750340178621 0.251378773365 0.582490498401 + C 0.669290426557 0.000289158851 0.666622763275 + C 0.829806907124 0.168537682586 0.666367396318 + C 0.833565047945 0.002511532855 0.833691271225 + C 0.668958962033 0.165562169170 0.832677320712 + C 0.750949944592 0.083845165348 0.749292402064 + C 0.915830725720 0.249781198167 0.747781664846 + C 0.918357269968 0.079304699815 0.914595264176 + C 0.750563319474 0.250324369221 0.915224727236 + C 0.670908609826 0.331780715319 -0.003235150175 + C 0.834037722504 0.497798370145 0.001097159525 + C 0.835947840983 0.335199782571 0.167726692224 + C 0.666005406235 0.501894306793 0.166048082410 + C 0.749773814333 0.419170164201 0.083460790679 + C 0.915784160184 0.582034682525 0.083693526881 + C 0.918263205512 0.413719632242 0.247456741535 + C 0.749434966907 0.584634228718 0.250070742327 + C 0.667242489858 0.334641310491 0.333309679601 + C 0.832268394192 0.500480669077 0.336574305853 + C 0.837211561366 0.331766289873 0.500799842075 + C 0.668484242084 0.499935943388 0.500979428139 + C 0.749072108892 0.416680320725 0.416490841874 + C 0.915328582266 0.581464094622 0.415091463541 + C 0.916750251607 0.415810863645 0.584368043072 + C 0.750942573782 0.583381084947 0.579891898870 + C 0.666155746000 0.335250464241 0.664866258359 + C 0.834697778537 0.501330857073 0.664997113810 + C 0.833105089455 0.328048457835 0.833877439693 + C 0.668724756016 0.500276084506 0.833933449610 + C 0.753811960259 0.413866977205 0.751869603161 + C 0.918821118506 0.583911722237 0.752738217448 + C 0.915696700703 0.413266157655 0.920367174049 + C 0.748687056494 0.584001602216 0.914800470177 + C 0.664455749447 0.665834558948 -0.002242912064 + C 0.831555476735 0.834924427849 -0.002247256817 + C 0.833286936907 0.667768951991 0.169364715320 + C 0.666957333530 0.834346968921 0.165882177190 + C 0.750437545549 0.752134228623 0.084186256071 + C 0.915564270088 0.917152404024 0.083389912043 + C 0.920054002540 0.747215549037 0.252031695755 + C 0.749249152414 0.917212548784 0.251310749653 + C 0.664067659703 0.667682608273 0.334742079647 + C 0.833832238186 0.832967130729 0.332944587576 + C 0.830483395958 0.668774708608 0.502200671075 + C 0.669008313389 0.833167405496 0.501293548572 + C 0.751351462137 0.749352062330 0.419931465656 + C 0.918874764122 0.916435505583 0.418343432980 + C 0.915982855405 0.748596524780 0.581353343037 + C 0.749537147005 0.916601647151 0.582934624652 + C 0.668108713163 0.666301698193 0.667826778665 + C 0.832437613111 0.835586619048 0.663733622818 + C 0.832601095298 0.668921455409 0.832518236293 + C 0.666760758842 0.836618947994 0.835920866357 + C 0.747881851192 0.742239613214 0.750444102099 + C 0.915778485410 0.921311647215 0.749965854206 + C 0.916015371293 0.750213000956 0.915124864251 + C 0.752377180812 0.914735249222 0.916368489904 + +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/meta.release.json b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..713b9f8276f42813a7b9fc7244e99980070675a0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/raman_v3_308/strain_iso/frame_020_s+0.010/meta.release.json @@ -0,0 +1,9 @@ +{ + "dataset": "raman_v3_308", + "frame_id": "strain_iso/frame_020_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_020_s+0.010", + "tier": "strain_iso" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/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/zg_train_a2_zgline/disp-121/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..5345e871339eb15fdbd294c62ddab96019dd96a0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 121, + "prefix": "diamond-zg-A2-121", + "scale_from_sc3_zg": -1.0, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.06685884891486775, + "max_atom_disp_ang": 0.12412521727884113, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8dfc9069c5b0f9b78cdb9aeb39ea1890ee874cda --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-121", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-121" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..c63b41b80019edc8db1bd37745b7ba88f44ef21d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-121' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999703163338 0.001849647825 0.002326511400 + C 0.923814705682 0.083529168083 0.081886126668 + C 0.993277898461 0.324224753744 0.662959352084 + C 0.915606467872 0.422376814441 0.743230529383 + C 0.994085978358 0.675013735199 0.322500206724 + C 0.920467331242 0.744283107615 0.418462009840 + C 0.994706535600 0.335158742219 0.997342471559 + C 0.921147358690 0.427861984359 0.075759331036 + C 0.013451437799 0.668457514274 0.660451739653 + C 0.925443947643 0.751921697941 0.751672321749 + C 0.001397602829 0.996150625534 0.337119919667 + C 0.921220894904 0.084351718048 0.418350498505 + C 0.004772693949 0.657066307714 0.006190567553 + C 0.921861605374 0.747386317618 0.081510157657 + C 0.005192432122 0.009632674788 0.660007253236 + C 0.910264136203 0.066067071905 0.757758459486 + C 0.995198046216 0.339528919068 0.330328797631 + C 0.917619955510 0.412344785120 0.424739986164 + C 0.326113796522 0.328288281470 0.000747967770 + C 0.239276639765 0.414157406705 0.085473563860 + C 0.340986088699 0.663368042802 0.675547477354 + C 0.254129697717 0.752466947680 0.761961078034 + C 0.344105560733 0.007506688217 0.348502144806 + C 0.251531291924 0.082852721739 0.420503285572 + C 0.332690242090 0.661342393879 0.008933504890 + C 0.254295300553 0.758396178342 0.089814490479 + C 0.329489170484 0.995742907694 0.660886681782 + C 0.250026428279 0.094282252040 0.738827872638 + C 0.329415278132 0.332232003343 0.337437056513 + C 0.246986576861 0.417762918562 0.404156677673 + C 0.335199340149 0.006813369994 0.000412163324 + C 0.251571314598 0.093779641033 0.083691018480 + C 0.325430166357 0.325443355473 0.668131908757 + C 0.238706499892 0.401893325838 0.752132082597 + C 0.333763205337 0.668571190622 0.330588234620 + C 0.241865074657 0.750224334179 0.413231896142 + C 0.669187257327 0.662983800884 0.001530168994 + C 0.581123127268 0.748222045598 0.081705391292 + C 0.657958191837 0.004694454483 0.664200748471 + C 0.580345876257 0.084001982907 0.740153626545 + C 0.662377395335 0.330710026321 0.337950699314 + C 0.585074864576 0.423471745430 0.413745820846 + C 0.674345033838 0.007040563884 0.001177746380 + C 0.578472044186 0.078015052389 0.078291765005 + C 0.665494887472 0.336720716544 0.653647960183 + C 0.578013060450 0.414627184497 0.746434499890 + C 0.663580113723 0.670503290114 0.339387186505 + C 0.584660993739 0.757724685030 0.419194572686 + C 0.666412004537 0.328791080412 0.994887892554 + C 0.596062876896 0.412020294371 0.094345630045 + C 0.673202702779 0.663331813599 0.665266499705 + C 0.585403880804 0.742630929106 0.755384490575 + C 0.668464098757 0.998832869207 0.331536889086 + C 0.575007715809 0.083347884875 0.417583076504 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e82ca5d36f225890a41a5769066b24eca978adb3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-121' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7dbc114c55ab14b238d773ffeb7ba9db41694cae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-121/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-121' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999703163338 0.001849647825 0.002326511400 + C 0.923814705682 0.083529168083 0.081886126668 + C 0.993277898461 0.324224753744 0.662959352084 + C 0.915606467872 0.422376814441 0.743230529383 + C 0.994085978358 0.675013735199 0.322500206724 + C 0.920467331242 0.744283107615 0.418462009840 + C 0.994706535600 0.335158742219 0.997342471559 + C 0.921147358690 0.427861984359 0.075759331036 + C 0.013451437799 0.668457514274 0.660451739653 + C 0.925443947643 0.751921697941 0.751672321749 + C 0.001397602829 0.996150625534 0.337119919667 + C 0.921220894904 0.084351718048 0.418350498505 + C 0.004772693949 0.657066307714 0.006190567553 + C 0.921861605374 0.747386317618 0.081510157657 + C 0.005192432122 0.009632674788 0.660007253236 + C 0.910264136203 0.066067071905 0.757758459486 + C 0.995198046216 0.339528919068 0.330328797631 + C 0.917619955510 0.412344785120 0.424739986164 + C 0.326113796522 0.328288281470 0.000747967770 + C 0.239276639765 0.414157406705 0.085473563860 + C 0.340986088699 0.663368042802 0.675547477354 + C 0.254129697717 0.752466947680 0.761961078034 + C 0.344105560733 0.007506688217 0.348502144806 + C 0.251531291924 0.082852721739 0.420503285572 + C 0.332690242090 0.661342393879 0.008933504890 + C 0.254295300553 0.758396178342 0.089814490479 + C 0.329489170484 0.995742907694 0.660886681782 + C 0.250026428279 0.094282252040 0.738827872638 + C 0.329415278132 0.332232003343 0.337437056513 + C 0.246986576861 0.417762918562 0.404156677673 + C 0.335199340149 0.006813369994 0.000412163324 + C 0.251571314598 0.093779641033 0.083691018480 + C 0.325430166357 0.325443355473 0.668131908757 + C 0.238706499892 0.401893325838 0.752132082597 + C 0.333763205337 0.668571190622 0.330588234620 + C 0.241865074657 0.750224334179 0.413231896142 + C 0.669187257327 0.662983800884 0.001530168994 + C 0.581123127268 0.748222045598 0.081705391292 + C 0.657958191837 0.004694454483 0.664200748471 + C 0.580345876257 0.084001982907 0.740153626545 + C 0.662377395335 0.330710026321 0.337950699314 + C 0.585074864576 0.423471745430 0.413745820846 + C 0.674345033838 0.007040563884 0.001177746380 + C 0.578472044186 0.078015052389 0.078291765005 + C 0.665494887472 0.336720716544 0.653647960183 + C 0.578013060450 0.414627184497 0.746434499890 + C 0.663580113723 0.670503290114 0.339387186505 + C 0.584660993739 0.757724685030 0.419194572686 + C 0.666412004537 0.328791080412 0.994887892554 + C 0.596062876896 0.412020294371 0.094345630045 + C 0.673202702779 0.663331813599 0.665266499705 + C 0.585403880804 0.742630929106 0.755384490575 + C 0.668464098757 0.998832869207 0.331536889086 + C 0.575007715809 0.083347884875 0.417583076504 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/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/zg_train_a2_zgline/disp-122/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..cd1d34860c566f9fde836bf21b0e90d25ed1201c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 122, + "prefix": "diamond-zg-A2-122", + "scale_from_sc3_zg": -0.75, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.05014413668615081, + "max_atom_disp_ang": 0.09309391295913085, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..33eca62fb31876af195d8f458afb11502612d364 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-122", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-122" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..e59b583a9be39e5bba23ae895964a53e40c49c49 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-122' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999777372503 0.001387235869 0.001744883550 + C 0.922027696046 0.083480209278 0.082247928217 + C 0.994958423846 0.326501898641 0.663886180730 + C 0.915871517454 0.420949277145 0.744922897155 + C 0.995564483768 0.672926968066 0.325208488377 + C 0.919517164981 0.745712330359 0.418013174164 + C 0.996029901700 0.334702389998 0.998006853669 + C 0.920027185802 0.425063154819 0.077652831493 + C 0.010088578350 0.668009802372 0.662005471406 + C 0.923249627281 0.751441273104 0.751254241429 + C 0.001048202122 0.997112969150 0.336173273084 + C 0.920082337727 0.084097121517 0.417929540663 + C 0.003579520461 0.659466397452 0.004642925665 + C 0.920562870815 0.748039738096 0.081965951458 + C 0.003894324092 0.007224506091 0.661672106594 + C 0.911864768702 0.070383636910 0.755818844732 + C 0.996398534662 0.337980022635 0.331079931557 + C 0.917381633182 0.413425255154 0.422721656407 + C 0.327918680725 0.329549544436 0.000560975828 + C 0.241957479706 0.414784721343 0.084938506346 + C 0.339072899858 0.664192698768 0.673327274682 + C 0.253097273170 0.751850210408 0.758970808643 + C 0.341412503883 0.005630016163 0.344709941938 + C 0.251148468826 0.082972874285 0.419544130963 + C 0.332851014901 0.662673462076 0.006700128668 + C 0.253221475297 0.756297133404 0.088194201310 + C 0.330450211196 0.996807180771 0.662331678003 + C 0.250019821092 0.091545022011 0.741620904596 + C 0.330394791933 0.332507335841 0.336411125718 + C 0.247739932528 0.417488855235 0.407284175039 + C 0.334732838445 0.005110027495 0.000309122493 + C 0.251178485831 0.091168063756 0.083601597311 + C 0.327405958101 0.327415849938 0.667765598234 + C 0.241529874802 0.405586660693 0.751599062065 + C 0.333655737336 0.668095059633 0.331274509298 + C 0.243898805876 0.750168250282 0.414090588890 + C 0.668557109662 0.663904517330 0.001147626746 + C 0.581675678667 0.748666533846 0.082112376920 + C 0.660135310544 0.003520840862 0.664817228020 + C 0.581092740409 0.083834820162 0.742615220027 + C 0.663449713168 0.331365853074 0.336796357819 + C 0.584639481648 0.421770475387 0.414476032419 + C 0.672425442045 0.005280422913 0.000883309785 + C 0.579687366356 0.079344622273 0.079552157205 + C 0.665787832270 0.335873870741 0.656902636804 + C 0.579343128554 0.415137054687 0.747325875035 + C 0.664351751959 0.669544134252 0.337873723212 + C 0.584329078520 0.755793513420 0.418562596299 + C 0.666475670069 0.329926643643 0.996165919416 + C 0.592880490888 0.413181887093 0.091592555984 + C 0.671568693751 0.664165526866 0.665616541446 + C 0.584886243819 0.744473196477 0.754038368049 + C 0.668014740734 0.999124651906 0.331986000148 + C 0.577089120073 0.083344246637 0.417353974162 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d664ddf42ab69de5c69eaf0cb3181cfea74d1854 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-122' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4846ada8044744e4c55c018a0fd103690c827e22 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-122/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-122' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999777372503 0.001387235869 0.001744883550 + C 0.922027696046 0.083480209278 0.082247928217 + C 0.994958423846 0.326501898641 0.663886180730 + C 0.915871517454 0.420949277145 0.744922897155 + C 0.995564483768 0.672926968066 0.325208488377 + C 0.919517164981 0.745712330359 0.418013174164 + C 0.996029901700 0.334702389998 0.998006853669 + C 0.920027185802 0.425063154819 0.077652831493 + C 0.010088578350 0.668009802372 0.662005471406 + C 0.923249627281 0.751441273104 0.751254241429 + C 0.001048202122 0.997112969150 0.336173273084 + C 0.920082337727 0.084097121517 0.417929540663 + C 0.003579520461 0.659466397452 0.004642925665 + C 0.920562870815 0.748039738096 0.081965951458 + C 0.003894324092 0.007224506091 0.661672106594 + C 0.911864768702 0.070383636910 0.755818844732 + C 0.996398534662 0.337980022635 0.331079931557 + C 0.917381633182 0.413425255154 0.422721656407 + C 0.327918680725 0.329549544436 0.000560975828 + C 0.241957479706 0.414784721343 0.084938506346 + C 0.339072899858 0.664192698768 0.673327274682 + C 0.253097273170 0.751850210408 0.758970808643 + C 0.341412503883 0.005630016163 0.344709941938 + C 0.251148468826 0.082972874285 0.419544130963 + C 0.332851014901 0.662673462076 0.006700128668 + C 0.253221475297 0.756297133404 0.088194201310 + C 0.330450211196 0.996807180771 0.662331678003 + C 0.250019821092 0.091545022011 0.741620904596 + C 0.330394791933 0.332507335841 0.336411125718 + C 0.247739932528 0.417488855235 0.407284175039 + C 0.334732838445 0.005110027495 0.000309122493 + C 0.251178485831 0.091168063756 0.083601597311 + C 0.327405958101 0.327415849938 0.667765598234 + C 0.241529874802 0.405586660693 0.751599062065 + C 0.333655737336 0.668095059633 0.331274509298 + C 0.243898805876 0.750168250282 0.414090588890 + C 0.668557109662 0.663904517330 0.001147626746 + C 0.581675678667 0.748666533846 0.082112376920 + C 0.660135310544 0.003520840862 0.664817228020 + C 0.581092740409 0.083834820162 0.742615220027 + C 0.663449713168 0.331365853074 0.336796357819 + C 0.584639481648 0.421770475387 0.414476032419 + C 0.672425442045 0.005280422913 0.000883309785 + C 0.579687366356 0.079344622273 0.079552157205 + C 0.665787832270 0.335873870741 0.656902636804 + C 0.579343128554 0.415137054687 0.747325875035 + C 0.664351751959 0.669544134252 0.337873723212 + C 0.584329078520 0.755793513420 0.418562596299 + C 0.666475670069 0.329926643643 0.996165919416 + C 0.592880490888 0.413181887093 0.091592555984 + C 0.671568693751 0.664165526866 0.665616541446 + C 0.584886243819 0.744473196477 0.754038368049 + C 0.668014740734 0.999124651906 0.331986000148 + C 0.577089120073 0.083344246637 0.417353974162 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/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/zg_train_a2_zgline/disp-123/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..a0da03119297e07b809b2bf0591622320c75d68a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 123, + "prefix": "diamond-zg-A2-123", + "scale_from_sc3_zg": -0.5, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.033429424457433875, + "max_atom_disp_ang": 0.06206260863942056, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4fbfe527028cac9a7695c64c33b2f0d4c8e41a98 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-123", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-123" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..b16699961b50f2fc5909168193afc3d18fafc8e5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-123' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999851581669 0.000924823912 0.001163255700 + C 0.920240686409 0.083431250473 0.082609729766 + C 0.996638949230 0.328779043539 0.664813009376 + C 0.916136567035 0.419521739849 0.746615264927 + C 0.997042989179 0.670840200933 0.327916770029 + C 0.918566998719 0.747141553103 0.417564338488 + C 0.997353267800 0.334246037776 0.998671235780 + C 0.918907012913 0.422264325278 0.079546331950 + C 0.006725718900 0.667562090470 0.663559203160 + C 0.921055306920 0.750960848266 0.750836161109 + C 0.000698801415 0.998075312767 0.335226626500 + C 0.918943780550 0.083842524986 0.417508582821 + C 0.002386346974 0.661866487190 0.003095283776 + C 0.919264136255 0.748693158574 0.082421745260 + C 0.002596216061 0.004816337394 0.663336959951 + C 0.913465401200 0.074700201915 0.753879229978 + C 0.997599023108 0.336431126201 0.331831065482 + C 0.917143310853 0.414505725188 0.420703326650 + C 0.329723564928 0.330810807402 0.000373983885 + C 0.244638319648 0.415412035981 0.084403448831 + C 0.337159711016 0.665017354734 0.671107072010 + C 0.252064848624 0.751233473135 0.755980539252 + C 0.338719447033 0.003753344108 0.340917739070 + C 0.250765645727 0.083093026832 0.418584976354 + C 0.333011787712 0.664004530273 0.004466752445 + C 0.252147650042 0.754198088466 0.086573912141 + C 0.331411251908 0.997871453847 0.663776674224 + C 0.250013213905 0.088807791982 0.744413936554 + C 0.331374305733 0.332782668338 0.335385194923 + C 0.248493288195 0.417214791909 0.410411672405 + C 0.334266336741 0.003406684997 0.000206081662 + C 0.250785657064 0.088556486479 0.083512176141 + C 0.329381749845 0.329388344403 0.667399287712 + C 0.244353249711 0.409279995548 0.751066041533 + C 0.333548269335 0.667618928644 0.331960783976 + C 0.245932537094 0.750112166385 0.414949281639 + C 0.667926961997 0.664825233775 0.000765084497 + C 0.582228230066 0.749111022094 0.082519362548 + C 0.662312429252 0.002347227241 0.665433707569 + C 0.581839604560 0.083667657416 0.745076813508 + C 0.664522031001 0.332021679827 0.335642016324 + C 0.584204098720 0.420069205344 0.415206243991 + C 0.670505850252 0.003520281942 0.000588873190 + C 0.580902688525 0.080674192157 0.080812549404 + C 0.666080777069 0.335027024939 0.660157313425 + C 0.580673196657 0.415646924877 0.748217250180 + C 0.665123390195 0.668584978390 0.336360259919 + C 0.583997163301 0.753862341810 0.417930619911 + C 0.666539335602 0.331062206873 0.997443946277 + C 0.589698104880 0.414343479814 0.088839481924 + C 0.669934684723 0.664999240133 0.665966583186 + C 0.584368606834 0.746315463848 0.752692245522 + C 0.667565382712 0.999416434604 0.332435111210 + C 0.579170524336 0.083340608400 0.417124871820 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..20eb538235c0e6249949ba347b8534627a35543e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-123' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5de3e77cc24b89303235f945256c525594635a0f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-123/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-123' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999851581669 0.000924823912 0.001163255700 + C 0.920240686409 0.083431250473 0.082609729766 + C 0.996638949230 0.328779043539 0.664813009376 + C 0.916136567035 0.419521739849 0.746615264927 + C 0.997042989179 0.670840200933 0.327916770029 + C 0.918566998719 0.747141553103 0.417564338488 + C 0.997353267800 0.334246037776 0.998671235780 + C 0.918907012913 0.422264325278 0.079546331950 + C 0.006725718900 0.667562090470 0.663559203160 + C 0.921055306920 0.750960848266 0.750836161109 + C 0.000698801415 0.998075312767 0.335226626500 + C 0.918943780550 0.083842524986 0.417508582821 + C 0.002386346974 0.661866487190 0.003095283776 + C 0.919264136255 0.748693158574 0.082421745260 + C 0.002596216061 0.004816337394 0.663336959951 + C 0.913465401200 0.074700201915 0.753879229978 + C 0.997599023108 0.336431126201 0.331831065482 + C 0.917143310853 0.414505725188 0.420703326650 + C 0.329723564928 0.330810807402 0.000373983885 + C 0.244638319648 0.415412035981 0.084403448831 + C 0.337159711016 0.665017354734 0.671107072010 + C 0.252064848624 0.751233473135 0.755980539252 + C 0.338719447033 0.003753344108 0.340917739070 + C 0.250765645727 0.083093026832 0.418584976354 + C 0.333011787712 0.664004530273 0.004466752445 + C 0.252147650042 0.754198088466 0.086573912141 + C 0.331411251908 0.997871453847 0.663776674224 + C 0.250013213905 0.088807791982 0.744413936554 + C 0.331374305733 0.332782668338 0.335385194923 + C 0.248493288195 0.417214791909 0.410411672405 + C 0.334266336741 0.003406684997 0.000206081662 + C 0.250785657064 0.088556486479 0.083512176141 + C 0.329381749845 0.329388344403 0.667399287712 + C 0.244353249711 0.409279995548 0.751066041533 + C 0.333548269335 0.667618928644 0.331960783976 + C 0.245932537094 0.750112166385 0.414949281639 + C 0.667926961997 0.664825233775 0.000765084497 + C 0.582228230066 0.749111022094 0.082519362548 + C 0.662312429252 0.002347227241 0.665433707569 + C 0.581839604560 0.083667657416 0.745076813508 + C 0.664522031001 0.332021679827 0.335642016324 + C 0.584204098720 0.420069205344 0.415206243991 + C 0.670505850252 0.003520281942 0.000588873190 + C 0.580902688525 0.080674192157 0.080812549404 + C 0.666080777069 0.335027024939 0.660157313425 + C 0.580673196657 0.415646924877 0.748217250180 + C 0.665123390195 0.668584978390 0.336360259919 + C 0.583997163301 0.753862341810 0.417930619911 + C 0.666539335602 0.331062206873 0.997443946277 + C 0.589698104880 0.414343479814 0.088839481924 + C 0.669934684723 0.664999240133 0.665966583186 + C 0.584368606834 0.746315463848 0.752692245522 + C 0.667565382712 0.999416434604 0.332435111210 + C 0.579170524336 0.083340608400 0.417124871820 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/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/zg_train_a2_zgline/disp-124/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..014b0bddbb6301434818c435101769265080fd95 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 124, + "prefix": "diamond-zg-A2-124", + "scale_from_sc3_zg": -0.25, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.016714712228716937, + "max_atom_disp_ang": 0.03103130431971028, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..7647479410adfafa146c2561696fcf78478ae70a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-124", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-124" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..98134c0cd6b66a442f83437295eac6b82f876cd5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-124' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999925790834 0.000462411956 0.000581627850 + C 0.918453676773 0.083382291668 0.082971531315 + C 0.998319474615 0.331056188436 0.665739838021 + C 0.916401616616 0.418094202553 0.748307632698 + C 0.998521494589 0.668753433800 0.330625051681 + C 0.917616832458 0.748570775847 0.417115502812 + C 0.998676633900 0.333789685555 0.999335617890 + C 0.917786840025 0.419465495737 0.081439832407 + C 0.003362859450 0.667114378569 0.665112934913 + C 0.918860986558 0.750480423428 0.750418080790 + C 0.000349400707 0.999037656383 0.334279979917 + C 0.917805223374 0.083587928455 0.417087624979 + C 0.001193173487 0.664266576928 0.001547641888 + C 0.917965401696 0.749346579052 0.082877539062 + C 0.001298108031 0.002408168697 0.665001813309 + C 0.915066033698 0.079016766919 0.751939615224 + C 0.998799511554 0.334882229767 0.332582199408 + C 0.916904988525 0.415586195223 0.418684996893 + C 0.331528449131 0.332072070368 0.000186991943 + C 0.247319159589 0.416039350619 0.083868391317 + C 0.335246522175 0.665842010700 0.668886869338 + C 0.251032424077 0.750616735863 0.752990269861 + C 0.336026390183 0.001876672054 0.337125536201 + C 0.250382822629 0.083213179378 0.417625821745 + C 0.333172560522 0.665335598470 0.002233376223 + C 0.251073824786 0.752099043528 0.084953622972 + C 0.332372292621 0.998935726924 0.665221670445 + C 0.250006606717 0.086070561953 0.747206968512 + C 0.332353819533 0.333058000836 0.334359264128 + C 0.249246643863 0.416940728583 0.413539169771 + C 0.333799835037 0.001703342498 0.000103040831 + C 0.250392828297 0.085944909201 0.083422754972 + C 0.331357541589 0.331360838868 0.667032977189 + C 0.247176624621 0.412973330402 0.750533021002 + C 0.333440801334 0.667142797656 0.332647058655 + C 0.247966268312 0.750056082487 0.415807974388 + C 0.667296814332 0.665745950221 0.000382542249 + C 0.582780781465 0.749555510342 0.082926348175 + C 0.664489547959 0.001173613621 0.666050187118 + C 0.582586468712 0.083500494670 0.747538406989 + C 0.665594348834 0.332677506580 0.334487674829 + C 0.583768715792 0.418367935300 0.415936455564 + C 0.668586258459 0.001760140971 0.000294436595 + C 0.582118010694 0.082003762040 0.082072941604 + C 0.666373721868 0.334180179136 0.663411990046 + C 0.582003264760 0.416156795067 0.749108625325 + C 0.665895028431 0.667625822529 0.334846796626 + C 0.583665248082 0.751931170200 0.417298643524 + C 0.666603001134 0.332197770103 0.998721973139 + C 0.586515718872 0.415505072536 0.086086407864 + C 0.668300675695 0.665832953400 0.666316624926 + C 0.583850969849 0.748157731219 0.751346122996 + C 0.667116024689 0.999708217302 0.332884222271 + C 0.581251928600 0.083336970162 0.416895769478 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..30818e1cfab94912aadc9fcde9de323891e9510e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-124' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..cfa51d2fe266d1071b4decc6487254a4d721ffd5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-124/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-124' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999925790834 0.000462411956 0.000581627850 + C 0.918453676773 0.083382291668 0.082971531315 + C 0.998319474615 0.331056188436 0.665739838021 + C 0.916401616616 0.418094202553 0.748307632698 + C 0.998521494589 0.668753433800 0.330625051681 + C 0.917616832458 0.748570775847 0.417115502812 + C 0.998676633900 0.333789685555 0.999335617890 + C 0.917786840025 0.419465495737 0.081439832407 + C 0.003362859450 0.667114378569 0.665112934913 + C 0.918860986558 0.750480423428 0.750418080790 + C 0.000349400707 0.999037656383 0.334279979917 + C 0.917805223374 0.083587928455 0.417087624979 + C 0.001193173487 0.664266576928 0.001547641888 + C 0.917965401696 0.749346579052 0.082877539062 + C 0.001298108031 0.002408168697 0.665001813309 + C 0.915066033698 0.079016766919 0.751939615224 + C 0.998799511554 0.334882229767 0.332582199408 + C 0.916904988525 0.415586195223 0.418684996893 + C 0.331528449131 0.332072070368 0.000186991943 + C 0.247319159589 0.416039350619 0.083868391317 + C 0.335246522175 0.665842010700 0.668886869338 + C 0.251032424077 0.750616735863 0.752990269861 + C 0.336026390183 0.001876672054 0.337125536201 + C 0.250382822629 0.083213179378 0.417625821745 + C 0.333172560522 0.665335598470 0.002233376223 + C 0.251073824786 0.752099043528 0.084953622972 + C 0.332372292621 0.998935726924 0.665221670445 + C 0.250006606717 0.086070561953 0.747206968512 + C 0.332353819533 0.333058000836 0.334359264128 + C 0.249246643863 0.416940728583 0.413539169771 + C 0.333799835037 0.001703342498 0.000103040831 + C 0.250392828297 0.085944909201 0.083422754972 + C 0.331357541589 0.331360838868 0.667032977189 + C 0.247176624621 0.412973330402 0.750533021002 + C 0.333440801334 0.667142797656 0.332647058655 + C 0.247966268312 0.750056082487 0.415807974388 + C 0.667296814332 0.665745950221 0.000382542249 + C 0.582780781465 0.749555510342 0.082926348175 + C 0.664489547959 0.001173613621 0.666050187118 + C 0.582586468712 0.083500494670 0.747538406989 + C 0.665594348834 0.332677506580 0.334487674829 + C 0.583768715792 0.418367935300 0.415936455564 + C 0.668586258459 0.001760140971 0.000294436595 + C 0.582118010694 0.082003762040 0.082072941604 + C 0.666373721868 0.334180179136 0.663411990046 + C 0.582003264760 0.416156795067 0.749108625325 + C 0.665895028431 0.667625822529 0.334846796626 + C 0.583665248082 0.751931170200 0.417298643524 + C 0.666603001134 0.332197770103 0.998721973139 + C 0.586515718872 0.415505072536 0.086086407864 + C 0.668300675695 0.665832953400 0.666316624926 + C 0.583850969849 0.748157731219 0.751346122996 + C 0.667116024689 0.999708217302 0.332884222271 + C 0.581251928600 0.083336970162 0.416895769478 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/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/zg_train_a2_zgline/disp-125/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..9657ee6abdb1996dcbfe12321552936c2f5fa4b7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 125, + "prefix": "diamond-zg-A2-125", + "scale_from_sc3_zg": 0.25, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.016714712228716937, + "max_atom_disp_ang": 0.03103130431971028, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..54ed6842b4d9a328503ab2237eec99190bc7268d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-125", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-125" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..3b24ce03149bc870156f907330eecca889d618c1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-125' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000074209166 0.999537588044 0.999418372150 + C 0.914879657500 0.083284374059 0.083695134412 + C 0.001680525385 0.335610478231 0.667593495312 + C 0.916931715778 0.415239127961 0.751692368241 + C 0.001478505411 0.664579899534 0.336041614986 + C 0.915716499936 0.751429221334 0.416217831461 + C 0.001323366100 0.332876981112 0.000664382110 + C 0.915546494248 0.413867836656 0.085226833320 + C 0.996637140550 0.666218954765 0.668220398420 + C 0.914472345835 0.749519573753 0.749581920150 + C 0.999650599293 0.000962343617 0.332386686750 + C 0.915528109020 0.083078735393 0.416245709294 + C 0.998806826513 0.669066756405 0.998452358112 + C 0.915367932577 0.750653420008 0.083789126665 + C 0.998701891969 0.997591831303 0.668331520024 + C 0.918267298695 0.087649896928 0.748060385716 + C 0.001200488446 0.331784436900 0.334084467259 + C 0.916428343869 0.417747135292 0.414648337380 + C 0.335138217536 0.334594596299 0.999813008057 + C 0.252680839471 0.417293979895 0.082798276289 + C 0.331420144492 0.667491322633 0.664446463995 + C 0.248967574983 0.749383261318 0.747009731079 + C 0.330640276483 0.998123327946 0.329541130465 + C 0.249617176432 0.083453484470 0.415707512528 + C 0.333494106144 0.667997734863 0.997766623777 + C 0.248926174274 0.747900953653 0.081713044634 + C 0.334294374046 0.001064273076 0.668111662888 + C 0.249993392343 0.080596101895 0.752793032428 + C 0.334312847134 0.333608665831 0.332307402538 + C 0.250753355198 0.416392601931 0.419794164502 + C 0.332866831629 0.998296657502 0.999896959169 + C 0.249607170763 0.080721754646 0.083243912634 + C 0.335309125077 0.335305827798 0.666300356144 + C 0.252823374440 0.420360000112 0.749466979938 + C 0.333225865332 0.666190535678 0.334019608012 + C 0.252033730748 0.749943914693 0.417525359885 + C 0.666036519002 0.667587383112 0.999617457751 + C 0.583885884262 0.750444486839 0.083740319431 + C 0.668843785374 0.998826386379 0.667283146216 + C 0.584080197015 0.083166169178 0.752461593951 + C 0.667738984500 0.333989160086 0.332178991838 + C 0.582897949935 0.414965395214 0.417396878709 + C 0.664747074874 0.998239859029 0.999705563405 + C 0.584548655033 0.084662901807 0.084593726003 + C 0.666959611465 0.332486487531 0.669921343288 + C 0.584663400967 0.417176535447 0.750891375615 + C 0.667438304903 0.665707510805 0.331819870040 + C 0.583001417645 0.748068826981 0.416034690749 + C 0.666730332199 0.334468896564 0.001278026861 + C 0.580150946855 0.417828257979 0.080580259743 + C 0.665032657639 0.667500379934 0.667016708407 + C 0.582815695878 0.751842265962 0.748653877944 + C 0.666217308644 0.000291782698 0.333782444395 + C 0.585414737127 0.083329693686 0.416437564795 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1cc7cd46884284837c88d5e88bce5fe9f4c92d88 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-125' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..7fce652ca0db2d7957d0ecd580caf2eaa48931d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-125/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-125' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000074209166 0.999537588044 0.999418372150 + C 0.914879657500 0.083284374059 0.083695134412 + C 0.001680525385 0.335610478231 0.667593495312 + C 0.916931715778 0.415239127961 0.751692368241 + C 0.001478505411 0.664579899534 0.336041614986 + C 0.915716499936 0.751429221334 0.416217831461 + C 0.001323366100 0.332876981112 0.000664382110 + C 0.915546494248 0.413867836656 0.085226833320 + C 0.996637140550 0.666218954765 0.668220398420 + C 0.914472345835 0.749519573753 0.749581920150 + C 0.999650599293 0.000962343617 0.332386686750 + C 0.915528109020 0.083078735393 0.416245709294 + C 0.998806826513 0.669066756405 0.998452358112 + C 0.915367932577 0.750653420008 0.083789126665 + C 0.998701891969 0.997591831303 0.668331520024 + C 0.918267298695 0.087649896928 0.748060385716 + C 0.001200488446 0.331784436900 0.334084467259 + C 0.916428343869 0.417747135292 0.414648337380 + C 0.335138217536 0.334594596299 0.999813008057 + C 0.252680839471 0.417293979895 0.082798276289 + C 0.331420144492 0.667491322633 0.664446463995 + C 0.248967574983 0.749383261318 0.747009731079 + C 0.330640276483 0.998123327946 0.329541130465 + C 0.249617176432 0.083453484470 0.415707512528 + C 0.333494106144 0.667997734863 0.997766623777 + C 0.248926174274 0.747900953653 0.081713044634 + C 0.334294374046 0.001064273076 0.668111662888 + C 0.249993392343 0.080596101895 0.752793032428 + C 0.334312847134 0.333608665831 0.332307402538 + C 0.250753355198 0.416392601931 0.419794164502 + C 0.332866831629 0.998296657502 0.999896959169 + C 0.249607170763 0.080721754646 0.083243912634 + C 0.335309125077 0.335305827798 0.666300356144 + C 0.252823374440 0.420360000112 0.749466979938 + C 0.333225865332 0.666190535678 0.334019608012 + C 0.252033730748 0.749943914693 0.417525359885 + C 0.666036519002 0.667587383112 0.999617457751 + C 0.583885884262 0.750444486839 0.083740319431 + C 0.668843785374 0.998826386379 0.667283146216 + C 0.584080197015 0.083166169178 0.752461593951 + C 0.667738984500 0.333989160086 0.332178991838 + C 0.582897949935 0.414965395214 0.417396878709 + C 0.664747074874 0.998239859029 0.999705563405 + C 0.584548655033 0.084662901807 0.084593726003 + C 0.666959611465 0.332486487531 0.669921343288 + C 0.584663400967 0.417176535447 0.750891375615 + C 0.667438304903 0.665707510805 0.331819870040 + C 0.583001417645 0.748068826981 0.416034690749 + C 0.666730332199 0.334468896564 0.001278026861 + C 0.580150946855 0.417828257979 0.080580259743 + C 0.665032657639 0.667500379934 0.667016708407 + C 0.582815695878 0.751842265962 0.748653877944 + C 0.666217308644 0.000291782698 0.333782444395 + C 0.585414737127 0.083329693686 0.416437564795 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/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/zg_train_a2_zgline/disp-126/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..04b0112eaca56732529a313c816f3d69329f34c2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 126, + "prefix": "diamond-zg-A2-126", + "scale_from_sc3_zg": 0.5, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.033429424457433875, + "max_atom_disp_ang": 0.06206260863942056, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..07faa07deb2678ef14a231bd3b8a8d5e1cbad14a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-126", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-126" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4018ebfb4bd7b44717ae812025ac6d116f0b447d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-126' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000148418331 0.999075176088 0.998836744300 + C 0.913092647864 0.083235415254 0.084056935961 + C 0.003361050770 0.337887623128 0.668520323958 + C 0.917196765359 0.413811590665 0.753384736013 + C 0.002957010821 0.662493132401 0.338749896638 + C 0.914766333674 0.752858444078 0.415768995785 + C 0.002646732200 0.332420628890 0.001328764220 + C 0.914426321360 0.411069007116 0.087120333777 + C 0.993274281100 0.665771242863 0.669774130174 + C 0.912278025474 0.749039148915 0.749163839830 + C 0.999301198585 0.001924687233 0.331440040166 + C 0.914389551843 0.082824138862 0.415824751452 + C 0.997613653026 0.671466846143 0.996904716224 + C 0.914069198018 0.751306840486 0.084244920467 + C 0.997403783939 0.995183662606 0.669996373382 + C 0.919867931194 0.091966461933 0.746120770962 + C 0.002400976892 0.330235540466 0.334835601184 + C 0.916190021540 0.418827605326 0.412630007623 + C 0.336943101739 0.335855859265 0.999626016115 + C 0.255361679413 0.417921294533 0.082263218775 + C 0.329506955650 0.668315978599 0.662226261323 + C 0.247935150437 0.748766524046 0.744019461688 + C 0.327947219634 0.996246655892 0.325748927597 + C 0.249234353333 0.083573637016 0.414748357919 + C 0.333654878955 0.669328803060 0.995533247555 + C 0.247852349019 0.745801908715 0.080092755465 + C 0.335255414758 0.002128546153 0.669556659109 + C 0.249986785156 0.077858871866 0.755586064386 + C 0.335292360934 0.333883998328 0.331281471744 + C 0.251506710865 0.416118538605 0.422921661868 + C 0.332400329925 0.996593315003 0.999793918338 + C 0.249214341996 0.078110177369 0.083154491465 + C 0.337284916822 0.337278322263 0.665934045622 + C 0.255646749349 0.424053334967 0.748933959406 + C 0.333118397332 0.665714404689 0.334705882690 + C 0.254067461967 0.749887830796 0.418384052634 + C 0.665406371336 0.668508099558 0.999234915503 + C 0.584438435661 0.750888975087 0.084147305059 + C 0.671020904081 0.997652772759 0.667899625765 + C 0.584827061167 0.082999006432 0.754923187432 + C 0.668811302333 0.334644986839 0.331024650343 + C 0.582462567007 0.413264125171 0.418127090282 + C 0.662827483081 0.996479718058 0.999411126810 + C 0.585763977202 0.085992471691 0.085854118202 + C 0.667252556264 0.331639641728 0.673176019909 + C 0.585993469070 0.417686405637 0.751782750760 + C 0.668209943138 0.664748354943 0.330306406747 + C 0.582669502426 0.746137655371 0.415402714362 + C 0.666793997732 0.335604459794 0.002556053723 + C 0.576968560847 0.418989850700 0.077827185682 + C 0.663398648610 0.668334093200 0.667366750147 + C 0.582298058893 0.753684533333 0.747307755417 + C 0.665767950621 0.000583565396 0.334231555457 + C 0.587496141391 0.083326055448 0.416208462453 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..04a17f2e352d14a83dcc27507a4460ee320c8db7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-126' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..1976e3c79632f3046abe9665b752025aef237beb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-126/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-126' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000148418331 0.999075176088 0.998836744300 + C 0.913092647864 0.083235415254 0.084056935961 + C 0.003361050770 0.337887623128 0.668520323958 + C 0.917196765359 0.413811590665 0.753384736013 + C 0.002957010821 0.662493132401 0.338749896638 + C 0.914766333674 0.752858444078 0.415768995785 + C 0.002646732200 0.332420628890 0.001328764220 + C 0.914426321360 0.411069007116 0.087120333777 + C 0.993274281100 0.665771242863 0.669774130174 + C 0.912278025474 0.749039148915 0.749163839830 + C 0.999301198585 0.001924687233 0.331440040166 + C 0.914389551843 0.082824138862 0.415824751452 + C 0.997613653026 0.671466846143 0.996904716224 + C 0.914069198018 0.751306840486 0.084244920467 + C 0.997403783939 0.995183662606 0.669996373382 + C 0.919867931194 0.091966461933 0.746120770962 + C 0.002400976892 0.330235540466 0.334835601184 + C 0.916190021540 0.418827605326 0.412630007623 + C 0.336943101739 0.335855859265 0.999626016115 + C 0.255361679413 0.417921294533 0.082263218775 + C 0.329506955650 0.668315978599 0.662226261323 + C 0.247935150437 0.748766524046 0.744019461688 + C 0.327947219634 0.996246655892 0.325748927597 + C 0.249234353333 0.083573637016 0.414748357919 + C 0.333654878955 0.669328803060 0.995533247555 + C 0.247852349019 0.745801908715 0.080092755465 + C 0.335255414758 0.002128546153 0.669556659109 + C 0.249986785156 0.077858871866 0.755586064386 + C 0.335292360934 0.333883998328 0.331281471744 + C 0.251506710865 0.416118538605 0.422921661868 + C 0.332400329925 0.996593315003 0.999793918338 + C 0.249214341996 0.078110177369 0.083154491465 + C 0.337284916822 0.337278322263 0.665934045622 + C 0.255646749349 0.424053334967 0.748933959406 + C 0.333118397332 0.665714404689 0.334705882690 + C 0.254067461967 0.749887830796 0.418384052634 + C 0.665406371336 0.668508099558 0.999234915503 + C 0.584438435661 0.750888975087 0.084147305059 + C 0.671020904081 0.997652772759 0.667899625765 + C 0.584827061167 0.082999006432 0.754923187432 + C 0.668811302333 0.334644986839 0.331024650343 + C 0.582462567007 0.413264125171 0.418127090282 + C 0.662827483081 0.996479718058 0.999411126810 + C 0.585763977202 0.085992471691 0.085854118202 + C 0.667252556264 0.331639641728 0.673176019909 + C 0.585993469070 0.417686405637 0.751782750760 + C 0.668209943138 0.664748354943 0.330306406747 + C 0.582669502426 0.746137655371 0.415402714362 + C 0.666793997732 0.335604459794 0.002556053723 + C 0.576968560847 0.418989850700 0.077827185682 + C 0.663398648610 0.668334093200 0.667366750147 + C 0.582298058893 0.753684533333 0.747307755417 + C 0.665767950621 0.000583565396 0.334231555457 + C 0.587496141391 0.083326055448 0.416208462453 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/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/zg_train_a2_zgline/disp-127/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2c200f3e13d411964dc40a575023a347bf55bca3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 127, + "prefix": "diamond-zg-A2-127", + "scale_from_sc3_zg": 0.75, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.05014413668615081, + "max_atom_disp_ang": 0.09309391295913085, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2391e9661d9e190864b42f785dc6de8e97de4b7c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-127", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-127" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..49dd650e03b4cd8df35c5c26ea30a685a1d09ce4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-127' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000222627497 0.998612764131 0.998255116450 + C 0.911305638227 0.083186456449 0.084418737510 + C 0.005041576154 0.340164768025 0.669447152603 + C 0.917461814940 0.412384053369 0.755077103785 + C 0.004435516232 0.660406365268 0.341458178290 + C 0.913816167413 0.754287666822 0.415320160109 + C 0.003970098300 0.331964276669 0.001993146331 + C 0.913306148471 0.408270177575 0.089013834234 + C 0.989911421650 0.665323530961 0.671327861927 + C 0.910083705112 0.748558724077 0.748745759510 + C 0.998951797878 0.002887030850 0.330493393583 + C 0.913250994666 0.082569542331 0.415403793610 + C 0.996420479539 0.673866935881 0.995357074335 + C 0.912770463458 0.751960260964 0.084700714269 + C 0.996105675908 0.992775493909 0.671661226740 + C 0.921468563692 0.096283026938 0.744181156207 + C 0.003601465338 0.328686644032 0.335586735110 + C 0.915951699212 0.419908075360 0.410611677866 + C 0.338747985942 0.337117122231 0.999439024172 + C 0.258042519354 0.418548609171 0.081728161261 + C 0.327593766809 0.669140634565 0.660006058651 + C 0.246902725890 0.748149786773 0.741029192297 + C 0.325254162784 0.994369983837 0.321956724729 + C 0.248851530235 0.083693789562 0.413789203310 + C 0.333815651766 0.670659871257 0.993299871332 + C 0.246778523763 0.743702863777 0.078472466297 + C 0.336216455471 0.003192819229 0.671001655330 + C 0.249980177968 0.075121641837 0.758379096344 + C 0.336271874734 0.334159330826 0.330255540949 + C 0.252260066532 0.415844475279 0.426049159234 + C 0.331933828221 0.994889972505 0.999690877507 + C 0.248821513229 0.075498600092 0.083065070296 + C 0.339260708566 0.339250816728 0.665567735099 + C 0.258470124259 0.427746669821 0.748400938875 + C 0.333010929331 0.665238273700 0.335392157369 + C 0.256101193185 0.749831746899 0.419242745383 + C 0.664776223671 0.669428816003 0.998852373254 + C 0.584990987060 0.751333463335 0.084554290687 + C 0.673198022789 0.996479159138 0.668516105313 + C 0.585573925318 0.082831843686 0.757384780913 + C 0.669883620165 0.335300813592 0.329870308848 + C 0.582027184079 0.411562855127 0.418857301854 + C 0.660907891288 0.994719577087 0.999116690215 + C 0.586979299371 0.087322041575 0.087114510402 + C 0.667545501063 0.330792795925 0.676430696530 + C 0.587323537173 0.418196275827 0.752674125905 + C 0.668981581374 0.663789199081 0.328792943455 + C 0.582337587207 0.744206483761 0.414770737974 + C 0.666857663264 0.336740023024 0.003834080584 + C 0.573786174839 0.420151443422 0.075074111622 + C 0.661764639582 0.669167806467 0.667716791888 + C 0.581780421908 0.755526800704 0.745961632891 + C 0.665318592599 0.000875348094 0.334680666519 + C 0.589577545654 0.083322417210 0.415979360111 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..646e1dfd9d6915f20b9f7a8f1e847dcff01c4124 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-127' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..37e156b3401dec3e02d2d5ac4bd5f0c5a9d8fcaa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-127/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-127' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000222627497 0.998612764131 0.998255116450 + C 0.911305638227 0.083186456449 0.084418737510 + C 0.005041576154 0.340164768025 0.669447152603 + C 0.917461814940 0.412384053369 0.755077103785 + C 0.004435516232 0.660406365268 0.341458178290 + C 0.913816167413 0.754287666822 0.415320160109 + C 0.003970098300 0.331964276669 0.001993146331 + C 0.913306148471 0.408270177575 0.089013834234 + C 0.989911421650 0.665323530961 0.671327861927 + C 0.910083705112 0.748558724077 0.748745759510 + C 0.998951797878 0.002887030850 0.330493393583 + C 0.913250994666 0.082569542331 0.415403793610 + C 0.996420479539 0.673866935881 0.995357074335 + C 0.912770463458 0.751960260964 0.084700714269 + C 0.996105675908 0.992775493909 0.671661226740 + C 0.921468563692 0.096283026938 0.744181156207 + C 0.003601465338 0.328686644032 0.335586735110 + C 0.915951699212 0.419908075360 0.410611677866 + C 0.338747985942 0.337117122231 0.999439024172 + C 0.258042519354 0.418548609171 0.081728161261 + C 0.327593766809 0.669140634565 0.660006058651 + C 0.246902725890 0.748149786773 0.741029192297 + C 0.325254162784 0.994369983837 0.321956724729 + C 0.248851530235 0.083693789562 0.413789203310 + C 0.333815651766 0.670659871257 0.993299871332 + C 0.246778523763 0.743702863777 0.078472466297 + C 0.336216455471 0.003192819229 0.671001655330 + C 0.249980177968 0.075121641837 0.758379096344 + C 0.336271874734 0.334159330826 0.330255540949 + C 0.252260066532 0.415844475279 0.426049159234 + C 0.331933828221 0.994889972505 0.999690877507 + C 0.248821513229 0.075498600092 0.083065070296 + C 0.339260708566 0.339250816728 0.665567735099 + C 0.258470124259 0.427746669821 0.748400938875 + C 0.333010929331 0.665238273700 0.335392157369 + C 0.256101193185 0.749831746899 0.419242745383 + C 0.664776223671 0.669428816003 0.998852373254 + C 0.584990987060 0.751333463335 0.084554290687 + C 0.673198022789 0.996479159138 0.668516105313 + C 0.585573925318 0.082831843686 0.757384780913 + C 0.669883620165 0.335300813592 0.329870308848 + C 0.582027184079 0.411562855127 0.418857301854 + C 0.660907891288 0.994719577087 0.999116690215 + C 0.586979299371 0.087322041575 0.087114510402 + C 0.667545501063 0.330792795925 0.676430696530 + C 0.587323537173 0.418196275827 0.752674125905 + C 0.668981581374 0.663789199081 0.328792943455 + C 0.582337587207 0.744206483761 0.414770737974 + C 0.666857663264 0.336740023024 0.003834080584 + C 0.573786174839 0.420151443422 0.075074111622 + C 0.661764639582 0.669167806467 0.667716791888 + C 0.581780421908 0.755526800704 0.745961632891 + C 0.665318592599 0.000875348094 0.334680666519 + C 0.589577545654 0.083322417210 0.415979360111 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/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/zg_train_a2_zgline/disp-128/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..df36b1ce69c649d4c3ba86bafeb3c260f15a1c62 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 128, + "prefix": "diamond-zg-A2-128", + "scale_from_sc3_zg": 0.85, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.056830021577637585, + "max_atom_disp_ang": 0.10550643468701495, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..37ac7865e35112ce326a1927311c7336a10003e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-128", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-128" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..55c164394fa2fe52aff2cf83e8fd66388034dcc2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-128' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000252311163 0.998427799349 0.998022465310 + C 0.910590834373 0.083166872927 0.084563458130 + C 0.005713786308 0.341075625984 0.669817884062 + C 0.917567834773 0.411813038451 0.755754050893 + C 0.005026918396 0.659571658415 0.342541490951 + C 0.913436100908 0.754859355920 0.415140625838 + C 0.004499444740 0.331781735780 0.002258899175 + C 0.912858079316 0.407150645759 0.089771234417 + C 0.988566277871 0.665144446200 0.671949354628 + C 0.909205976968 0.748366554142 0.748578527382 + C 0.998812037595 0.003271968296 0.330114734949 + C 0.912795571796 0.082467703718 0.415235410473 + C 0.995943210144 0.674826971776 0.994738017580 + C 0.912250969635 0.752221629155 0.084883031789 + C 0.995586432696 0.991812226430 0.672327168083 + C 0.922108816692 0.098009652940 0.743405310306 + C 0.004081660717 0.328067085458 0.335887188680 + C 0.915856370281 0.420340263374 0.409804345963 + C 0.339469939623 0.337621627417 0.999364227395 + C 0.259114855331 0.418799535027 0.081514138255 + C 0.326828491272 0.669470496952 0.659117977583 + C 0.246489756071 0.747903091864 0.739833084540 + C 0.324176940044 0.993619315016 0.320439843582 + C 0.248698400995 0.083741850581 0.413405541466 + C 0.333879960890 0.671192298536 0.992406520843 + C 0.246348993661 0.742863245802 0.077824350629 + C 0.336600871756 0.003618528460 0.671579653819 + C 0.249977535093 0.074026749825 0.759496309127 + C 0.336663680254 0.334269463825 0.329845168631 + C 0.252561408799 0.415734849948 0.427300158181 + C 0.331747227540 0.994208635505 0.999649661174 + C 0.248664381722 0.074453969181 0.083029301828 + C 0.340051025263 0.340039814514 0.665421210890 + C 0.259599474223 0.429224003763 0.748187730662 + C 0.332967942130 0.665047821305 0.335666667240 + C 0.256914685672 0.749809313341 0.419586222482 + C 0.664524164605 0.669797102582 0.998699356355 + C 0.585212007619 0.751511258634 0.084717084938 + C 0.674068870272 0.996009713690 0.668762697133 + C 0.585872670979 0.082764978588 0.758369418306 + C 0.670312547299 0.335563144293 0.329408572250 + C 0.581853030908 0.410882347110 0.419149386483 + C 0.660140054571 0.994015520698 0.998998915577 + C 0.587465428239 0.087853869528 0.087618667281 + C 0.667662678982 0.330454057604 0.677732567178 + C 0.587855564415 0.418400223903 0.753030675963 + C 0.669290236669 0.663405536736 0.328187558137 + C 0.582204821119 0.743434015117 0.414517947419 + C 0.666883129477 0.337194248316 0.004345291329 + C 0.572513220435 0.420616080510 0.073972881998 + C 0.661111035971 0.669501291774 0.667856808584 + C 0.581573367114 0.756263707653 0.745423183880 + C 0.665138849390 0.000992061174 0.334860310944 + C 0.590410107360 0.083320961915 0.415887719174 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4d3a9d15b8a1cf03c92bea3dc9efe9a5b7b3a4f4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-128' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6386390e71af1d557fce8d616f58ccede70f1dff --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-128/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-128' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000252311163 0.998427799349 0.998022465310 + C 0.910590834373 0.083166872927 0.084563458130 + C 0.005713786308 0.341075625984 0.669817884062 + C 0.917567834773 0.411813038451 0.755754050893 + C 0.005026918396 0.659571658415 0.342541490951 + C 0.913436100908 0.754859355920 0.415140625838 + C 0.004499444740 0.331781735780 0.002258899175 + C 0.912858079316 0.407150645759 0.089771234417 + C 0.988566277871 0.665144446200 0.671949354628 + C 0.909205976968 0.748366554142 0.748578527382 + C 0.998812037595 0.003271968296 0.330114734949 + C 0.912795571796 0.082467703718 0.415235410473 + C 0.995943210144 0.674826971776 0.994738017580 + C 0.912250969635 0.752221629155 0.084883031789 + C 0.995586432696 0.991812226430 0.672327168083 + C 0.922108816692 0.098009652940 0.743405310306 + C 0.004081660717 0.328067085458 0.335887188680 + C 0.915856370281 0.420340263374 0.409804345963 + C 0.339469939623 0.337621627417 0.999364227395 + C 0.259114855331 0.418799535027 0.081514138255 + C 0.326828491272 0.669470496952 0.659117977583 + C 0.246489756071 0.747903091864 0.739833084540 + C 0.324176940044 0.993619315016 0.320439843582 + C 0.248698400995 0.083741850581 0.413405541466 + C 0.333879960890 0.671192298536 0.992406520843 + C 0.246348993661 0.742863245802 0.077824350629 + C 0.336600871756 0.003618528460 0.671579653819 + C 0.249977535093 0.074026749825 0.759496309127 + C 0.336663680254 0.334269463825 0.329845168631 + C 0.252561408799 0.415734849948 0.427300158181 + C 0.331747227540 0.994208635505 0.999649661174 + C 0.248664381722 0.074453969181 0.083029301828 + C 0.340051025263 0.340039814514 0.665421210890 + C 0.259599474223 0.429224003763 0.748187730662 + C 0.332967942130 0.665047821305 0.335666667240 + C 0.256914685672 0.749809313341 0.419586222482 + C 0.664524164605 0.669797102582 0.998699356355 + C 0.585212007619 0.751511258634 0.084717084938 + C 0.674068870272 0.996009713690 0.668762697133 + C 0.585872670979 0.082764978588 0.758369418306 + C 0.670312547299 0.335563144293 0.329408572250 + C 0.581853030908 0.410882347110 0.419149386483 + C 0.660140054571 0.994015520698 0.998998915577 + C 0.587465428239 0.087853869528 0.087618667281 + C 0.667662678982 0.330454057604 0.677732567178 + C 0.587855564415 0.418400223903 0.753030675963 + C 0.669290236669 0.663405536736 0.328187558137 + C 0.582204821119 0.743434015117 0.414517947419 + C 0.666883129477 0.337194248316 0.004345291329 + C 0.572513220435 0.420616080510 0.073972881998 + C 0.661111035971 0.669501291774 0.667856808584 + C 0.581573367114 0.756263707653 0.745423183880 + C 0.665138849390 0.000992061174 0.334860310944 + C 0.590410107360 0.083320961915 0.415887719174 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/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/zg_train_a2_zgline/disp-129/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..52e800c0dfbeaa32ba1d26b501cfe4a12fd1d196 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 129, + "prefix": "diamond-zg-A2-129", + "scale_from_sc3_zg": 0.9, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.06017296402338097, + "max_atom_disp_ang": 0.11171269555095703, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..37b1eeb8801466a6589f59e6f4c2af3e29a63626 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-129", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-129" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..2f2412a7fa0ba9293f23f680a8bef64e6550ed8e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-129' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000267152996 0.998335316958 0.997906139740 + C 0.910233432446 0.083157081166 0.084635818439 + C 0.006049891385 0.341531054964 0.670003249791 + C 0.917620844689 0.411527530991 0.756092524448 + C 0.005322619478 0.659154304988 0.343083147281 + C 0.913246067656 0.755145200468 0.415050858703 + C 0.004764117960 0.331690465336 0.002391775597 + C 0.912634044738 0.406590879851 0.090149934509 + C 0.987893705981 0.665054903820 0.672260100979 + C 0.908767112895 0.748270469175 0.748494911318 + C 0.998742157453 0.003464437019 0.329925405633 + C 0.912567860360 0.082416784412 0.415151218904 + C 0.995704575446 0.675306989724 0.994428489202 + C 0.911991222723 0.752352313251 0.084974190550 + C 0.995326811090 0.991330592690 0.672660138754 + C 0.922428943191 0.098872965940 0.743017387355 + C 0.004321758406 0.327757306172 0.336037415465 + C 0.915808705815 0.420556357381 0.409400680012 + C 0.339830916464 0.337873880010 0.999326829007 + C 0.259651023319 0.418924997954 0.081407126752 + C 0.326445853504 0.669635428145 0.658673937048 + C 0.246283271162 0.747779744410 0.739235030662 + C 0.323638328674 0.993243980605 0.319681403008 + C 0.248621836376 0.083765881090 0.413213710544 + C 0.333912115452 0.671458512175 0.991959845599 + C 0.246134228610 0.742443436814 0.077500292795 + C 0.336793079898 0.003831383075 0.671868653063 + C 0.249976213656 0.073479303819 0.760054915519 + C 0.336859583014 0.334324530325 0.329639982472 + C 0.252712079933 0.415680037283 0.427925657654 + C 0.331653927199 0.993867967006 0.999629053008 + C 0.248585815969 0.073931653725 0.083011417594 + C 0.340446183612 0.340434313407 0.665347948785 + C 0.260164149205 0.429962670734 0.748081126555 + C 0.332946448530 0.664952595107 0.335803922176 + C 0.257321431916 0.749798096561 0.419757961032 + C 0.664398135072 0.669981245871 0.998622847905 + C 0.585322517899 0.751600156284 0.084798482063 + C 0.674504294013 0.995774990965 0.668885993043 + C 0.586022043809 0.082731546039 0.758861737002 + C 0.670527010865 0.335694309644 0.329177703951 + C 0.581765954322 0.410542093101 0.419295428798 + C 0.659756136213 0.993663492504 0.998940028258 + C 0.587708492673 0.088119783505 0.087870745721 + C 0.667721267942 0.330284688444 0.678383502502 + C 0.588121578035 0.418502197941 0.753208950992 + C 0.669444564316 0.663213705564 0.327884865479 + C 0.582138438075 0.743047780795 0.414391552142 + C 0.666895862584 0.337421360962 0.004600896701 + C 0.571876743234 0.420848399055 0.073422267186 + C 0.660784234165 0.669668034428 0.667926816932 + C 0.581469839717 0.756632161127 0.745153959375 + C 0.665048977785 0.001050417713 0.334950133156 + C 0.590826388213 0.083320234267 0.415841898706 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b5623146eef46ddaea7662e575506ee903c33a1b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-129' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b69ced9781026e3f516ef92b30ffad07b9d15c99 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-129/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-129' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000267152996 0.998335316958 0.997906139740 + C 0.910233432446 0.083157081166 0.084635818439 + C 0.006049891385 0.341531054964 0.670003249791 + C 0.917620844689 0.411527530991 0.756092524448 + C 0.005322619478 0.659154304988 0.343083147281 + C 0.913246067656 0.755145200468 0.415050858703 + C 0.004764117960 0.331690465336 0.002391775597 + C 0.912634044738 0.406590879851 0.090149934509 + C 0.987893705981 0.665054903820 0.672260100979 + C 0.908767112895 0.748270469175 0.748494911318 + C 0.998742157453 0.003464437019 0.329925405633 + C 0.912567860360 0.082416784412 0.415151218904 + C 0.995704575446 0.675306989724 0.994428489202 + C 0.911991222723 0.752352313251 0.084974190550 + C 0.995326811090 0.991330592690 0.672660138754 + C 0.922428943191 0.098872965940 0.743017387355 + C 0.004321758406 0.327757306172 0.336037415465 + C 0.915808705815 0.420556357381 0.409400680012 + C 0.339830916464 0.337873880010 0.999326829007 + C 0.259651023319 0.418924997954 0.081407126752 + C 0.326445853504 0.669635428145 0.658673937048 + C 0.246283271162 0.747779744410 0.739235030662 + C 0.323638328674 0.993243980605 0.319681403008 + C 0.248621836376 0.083765881090 0.413213710544 + C 0.333912115452 0.671458512175 0.991959845599 + C 0.246134228610 0.742443436814 0.077500292795 + C 0.336793079898 0.003831383075 0.671868653063 + C 0.249976213656 0.073479303819 0.760054915519 + C 0.336859583014 0.334324530325 0.329639982472 + C 0.252712079933 0.415680037283 0.427925657654 + C 0.331653927199 0.993867967006 0.999629053008 + C 0.248585815969 0.073931653725 0.083011417594 + C 0.340446183612 0.340434313407 0.665347948785 + C 0.260164149205 0.429962670734 0.748081126555 + C 0.332946448530 0.664952595107 0.335803922176 + C 0.257321431916 0.749798096561 0.419757961032 + C 0.664398135072 0.669981245871 0.998622847905 + C 0.585322517899 0.751600156284 0.084798482063 + C 0.674504294013 0.995774990965 0.668885993043 + C 0.586022043809 0.082731546039 0.758861737002 + C 0.670527010865 0.335694309644 0.329177703951 + C 0.581765954322 0.410542093101 0.419295428798 + C 0.659756136213 0.993663492504 0.998940028258 + C 0.587708492673 0.088119783505 0.087870745721 + C 0.667721267942 0.330284688444 0.678383502502 + C 0.588121578035 0.418502197941 0.753208950992 + C 0.669444564316 0.663213705564 0.327884865479 + C 0.582138438075 0.743047780795 0.414391552142 + C 0.666895862584 0.337421360962 0.004600896701 + C 0.571876743234 0.420848399055 0.073422267186 + C 0.660784234165 0.669668034428 0.667926816932 + C 0.581469839717 0.756632161127 0.745153959375 + C 0.665048977785 0.001050417713 0.334950133156 + C 0.590826388213 0.083320234267 0.415841898706 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/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/zg_train_a2_zgline/disp-130/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..bc1ab7502fc4f983321e5a0eb935235e44d239dd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 130, + "prefix": "diamond-zg-A2-130", + "scale_from_sc3_zg": 0.95, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.06351590646912435, + "max_atom_disp_ang": 0.11791895641489906, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..973a955e6b9d47713d2e8ae8a3edafac7bf83d15 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-130", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-130" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..f1b2ee545d8b63998a5f349ebf0cbddc93d14553 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-130' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000281994829 0.998242834567 0.997789814170 + C 0.909876030518 0.083147289405 0.084708178749 + C 0.006385996462 0.341986483943 0.670188615520 + C 0.917673854605 0.411242023532 0.756430998002 + C 0.005618320560 0.658736951561 0.343624803612 + C 0.913056034404 0.755431045017 0.414961091568 + C 0.005028791180 0.331599194892 0.002524652019 + C 0.912410010161 0.406031113942 0.090528634600 + C 0.987221134091 0.664965361439 0.672570847330 + C 0.908328248823 0.748174384207 0.748411295255 + C 0.998672277312 0.003656905743 0.329736076316 + C 0.912340148925 0.082365865106 0.415067027336 + C 0.995465940749 0.675787007672 0.994118960825 + C 0.911731475811 0.752482997347 0.085065349310 + C 0.995067189484 0.990848958951 0.672993109426 + C 0.922749069691 0.099736278941 0.742629464404 + C 0.004561856095 0.327447526885 0.336187642251 + C 0.915761041349 0.420772451388 0.408997014061 + C 0.340191893304 0.338126132603 0.999289430618 + C 0.260187191307 0.419050460882 0.081300115250 + C 0.326063215736 0.669800359338 0.658229896514 + C 0.246076786253 0.747656396955 0.738636976784 + C 0.323099717304 0.992868646194 0.318922962434 + C 0.248545271756 0.083789911599 0.413021879622 + C 0.333944270015 0.671724725815 0.991513170354 + C 0.245919463558 0.742023627827 0.077176234961 + C 0.336985288041 0.004044237691 0.672157652307 + C 0.249974892219 0.072931857813 0.760613521910 + C 0.337055485774 0.334379596824 0.329434796313 + C 0.252862751066 0.415625224618 0.428551157127 + C 0.331560626858 0.993527298506 0.999608444842 + C 0.248507250215 0.073409338270 0.082993533360 + C 0.340841341961 0.340828812300 0.665274686681 + C 0.260728824186 0.430701337705 0.747974522449 + C 0.332924954930 0.664857368909 0.335941177111 + C 0.257728178159 0.749786879782 0.419929699582 + C 0.664272105539 0.670165389160 0.998546339456 + C 0.585433028179 0.751689053933 0.084879879189 + C 0.674939717755 0.995540268241 0.669009288953 + C 0.586171416639 0.082698113489 0.759354055698 + C 0.670741474432 0.335825474995 0.328946835652 + C 0.581678877736 0.410201839093 0.419441471113 + C 0.659372217854 0.993311464310 0.998881140939 + C 0.587951557107 0.088385697482 0.088122824161 + C 0.667779856902 0.330115319283 0.679034437827 + C 0.588387591656 0.418604171979 0.753387226021 + C 0.669598891963 0.663021874392 0.327582172820 + C 0.582072055032 0.742661546473 0.414265156864 + C 0.666908595690 0.337648473608 0.004856502074 + C 0.571240266032 0.421080717599 0.072871652374 + C 0.660457432360 0.669834777081 0.667996825280 + C 0.581366312320 0.757000614601 0.744884734870 + C 0.664959106181 0.001108774253 0.335039955368 + C 0.591242669065 0.083319506620 0.415796078238 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..d256de2e7d06e5e63e573691bdabd24cc550546f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-130' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..5a26c0193b6f43cbc43c19a4aa40f88d508513e9 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-130/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-130' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000281994829 0.998242834567 0.997789814170 + C 0.909876030518 0.083147289405 0.084708178749 + C 0.006385996462 0.341986483943 0.670188615520 + C 0.917673854605 0.411242023532 0.756430998002 + C 0.005618320560 0.658736951561 0.343624803612 + C 0.913056034404 0.755431045017 0.414961091568 + C 0.005028791180 0.331599194892 0.002524652019 + C 0.912410010161 0.406031113942 0.090528634600 + C 0.987221134091 0.664965361439 0.672570847330 + C 0.908328248823 0.748174384207 0.748411295255 + C 0.998672277312 0.003656905743 0.329736076316 + C 0.912340148925 0.082365865106 0.415067027336 + C 0.995465940749 0.675787007672 0.994118960825 + C 0.911731475811 0.752482997347 0.085065349310 + C 0.995067189484 0.990848958951 0.672993109426 + C 0.922749069691 0.099736278941 0.742629464404 + C 0.004561856095 0.327447526885 0.336187642251 + C 0.915761041349 0.420772451388 0.408997014061 + C 0.340191893304 0.338126132603 0.999289430618 + C 0.260187191307 0.419050460882 0.081300115250 + C 0.326063215736 0.669800359338 0.658229896514 + C 0.246076786253 0.747656396955 0.738636976784 + C 0.323099717304 0.992868646194 0.318922962434 + C 0.248545271756 0.083789911599 0.413021879622 + C 0.333944270015 0.671724725815 0.991513170354 + C 0.245919463558 0.742023627827 0.077176234961 + C 0.336985288041 0.004044237691 0.672157652307 + C 0.249974892219 0.072931857813 0.760613521910 + C 0.337055485774 0.334379596824 0.329434796313 + C 0.252862751066 0.415625224618 0.428551157127 + C 0.331560626858 0.993527298506 0.999608444842 + C 0.248507250215 0.073409338270 0.082993533360 + C 0.340841341961 0.340828812300 0.665274686681 + C 0.260728824186 0.430701337705 0.747974522449 + C 0.332924954930 0.664857368909 0.335941177111 + C 0.257728178159 0.749786879782 0.419929699582 + C 0.664272105539 0.670165389160 0.998546339456 + C 0.585433028179 0.751689053933 0.084879879189 + C 0.674939717755 0.995540268241 0.669009288953 + C 0.586171416639 0.082698113489 0.759354055698 + C 0.670741474432 0.335825474995 0.328946835652 + C 0.581678877736 0.410201839093 0.419441471113 + C 0.659372217854 0.993311464310 0.998881140939 + C 0.587951557107 0.088385697482 0.088122824161 + C 0.667779856902 0.330115319283 0.679034437827 + C 0.588387591656 0.418604171979 0.753387226021 + C 0.669598891963 0.663021874392 0.327582172820 + C 0.582072055032 0.742661546473 0.414265156864 + C 0.666908595690 0.337648473608 0.004856502074 + C 0.571240266032 0.421080717599 0.072871652374 + C 0.660457432360 0.669834777081 0.667996825280 + C 0.581366312320 0.757000614601 0.744884734870 + C 0.664959106181 0.001108774253 0.335039955368 + C 0.591242669065 0.083319506620 0.415796078238 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/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/zg_train_a2_zgline/disp-131/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..384f24e57199d626d0ec080a5fc9efca50175825 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 131, + "prefix": "diamond-zg-A2-131", + "scale_from_sc3_zg": 1.05, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.07020179136061114, + "max_atom_disp_ang": 0.1303314781427832, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..5094780a33ae8884e8642f0618b6e2f443e05dfb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-131", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-131" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..662f27f43460f32948702192516dbe420497ac28 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-131' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000311678495 0.998057869784 0.997557163030 + C 0.909161226664 0.083127705883 0.084852899369 + C 0.007058206616 0.342897341902 0.670559346978 + C 0.917779874437 0.410671008614 0.757107945111 + C 0.006209722724 0.657902244708 0.344708116273 + C 0.912675967899 0.756002734115 0.414781557298 + C 0.005558137620 0.331416654003 0.002790404863 + C 0.911961941005 0.404911582126 0.091286034783 + C 0.985875990311 0.664786276679 0.673192340031 + C 0.907450520678 0.747982214272 0.748244063127 + C 0.998532517029 0.004041843189 0.329357417683 + C 0.911884726054 0.082264026493 0.414898644199 + C 0.994988671354 0.676747043567 0.993499904070 + C 0.911211981987 0.752744365538 0.085247666831 + C 0.994547946272 0.989885691472 0.673659050769 + C 0.923389322690 0.101462904943 0.741853618503 + C 0.005042051474 0.326827968311 0.336488095821 + C 0.915665712418 0.421204639402 0.408189682158 + C 0.340913846985 0.338630637790 0.999214633841 + C 0.261259527284 0.419301386737 0.081086092244 + C 0.325297940199 0.670130221725 0.657341815445 + C 0.245663816434 0.747409702046 0.737440869027 + C 0.322022494564 0.992117977372 0.317406081287 + C 0.248392142517 0.083837972617 0.412638217779 + C 0.334008579139 0.672257153093 0.990619819865 + C 0.245489933456 0.741184009852 0.076528119294 + C 0.337369704326 0.004469946921 0.672735650796 + C 0.249972249344 0.071836965802 0.761730734694 + C 0.337447291294 0.334489729823 0.329024423995 + C 0.253164093333 0.415515599288 0.429802156073 + C 0.331374026177 0.992845961507 0.999567228509 + C 0.248350118708 0.072364707359 0.082957764893 + C 0.341631658659 0.341617810086 0.665128162472 + C 0.261858174150 0.432178671647 0.747761314236 + C 0.332881967730 0.664666916513 0.336215686983 + C 0.258541670647 0.749764446223 0.420273176681 + C 0.664020046473 0.670533675738 0.998393322556 + C 0.585654048738 0.751866849233 0.085042673440 + C 0.675810565238 0.995070822793 0.669255880772 + C 0.586470162300 0.082631248391 0.760338693090 + C 0.671170401565 0.336087805696 0.328485099053 + C 0.581504724565 0.409521331075 0.419733555742 + C 0.658604381137 0.992607407922 0.998763366301 + C 0.588437685975 0.088917525435 0.088626981041 + C 0.667897034821 0.329776580962 0.680336308475 + C 0.588919618897 0.418808120055 0.753743776079 + C 0.669907547257 0.662638212047 0.326976787503 + C 0.581939288944 0.741889077829 0.414012366309 + C 0.666934061903 0.338102698900 0.005367712818 + C 0.569967311629 0.421545354688 0.071770422749 + C 0.659803828748 0.670168262388 0.668136841976 + C 0.581159257526 0.757737521550 0.744346285859 + C 0.664779362972 0.001225487332 0.335219599793 + C 0.592075230771 0.083318051325 0.415704437301 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..89ef18e75b90516bf731355a9d5af12dfc90bea8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-131' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e0f3c84e9fbfd29363676e0c437331b1922996e4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-131/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-131' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000311678495 0.998057869784 0.997557163030 + C 0.909161226664 0.083127705883 0.084852899369 + C 0.007058206616 0.342897341902 0.670559346978 + C 0.917779874437 0.410671008614 0.757107945111 + C 0.006209722724 0.657902244708 0.344708116273 + C 0.912675967899 0.756002734115 0.414781557298 + C 0.005558137620 0.331416654003 0.002790404863 + C 0.911961941005 0.404911582126 0.091286034783 + C 0.985875990311 0.664786276679 0.673192340031 + C 0.907450520678 0.747982214272 0.748244063127 + C 0.998532517029 0.004041843189 0.329357417683 + C 0.911884726054 0.082264026493 0.414898644199 + C 0.994988671354 0.676747043567 0.993499904070 + C 0.911211981987 0.752744365538 0.085247666831 + C 0.994547946272 0.989885691472 0.673659050769 + C 0.923389322690 0.101462904943 0.741853618503 + C 0.005042051474 0.326827968311 0.336488095821 + C 0.915665712418 0.421204639402 0.408189682158 + C 0.340913846985 0.338630637790 0.999214633841 + C 0.261259527284 0.419301386737 0.081086092244 + C 0.325297940199 0.670130221725 0.657341815445 + C 0.245663816434 0.747409702046 0.737440869027 + C 0.322022494564 0.992117977372 0.317406081287 + C 0.248392142517 0.083837972617 0.412638217779 + C 0.334008579139 0.672257153093 0.990619819865 + C 0.245489933456 0.741184009852 0.076528119294 + C 0.337369704326 0.004469946921 0.672735650796 + C 0.249972249344 0.071836965802 0.761730734694 + C 0.337447291294 0.334489729823 0.329024423995 + C 0.253164093333 0.415515599288 0.429802156073 + C 0.331374026177 0.992845961507 0.999567228509 + C 0.248350118708 0.072364707359 0.082957764893 + C 0.341631658659 0.341617810086 0.665128162472 + C 0.261858174150 0.432178671647 0.747761314236 + C 0.332881967730 0.664666916513 0.336215686983 + C 0.258541670647 0.749764446223 0.420273176681 + C 0.664020046473 0.670533675738 0.998393322556 + C 0.585654048738 0.751866849233 0.085042673440 + C 0.675810565238 0.995070822793 0.669255880772 + C 0.586470162300 0.082631248391 0.760338693090 + C 0.671170401565 0.336087805696 0.328485099053 + C 0.581504724565 0.409521331075 0.419733555742 + C 0.658604381137 0.992607407922 0.998763366301 + C 0.588437685975 0.088917525435 0.088626981041 + C 0.667897034821 0.329776580962 0.680336308475 + C 0.588919618897 0.418808120055 0.753743776079 + C 0.669907547257 0.662638212047 0.326976787503 + C 0.581939288944 0.741889077829 0.414012366309 + C 0.666934061903 0.338102698900 0.005367712818 + C 0.569967311629 0.421545354688 0.071770422749 + C 0.659803828748 0.670168262388 0.668136841976 + C 0.581159257526 0.757737521550 0.744346285859 + C 0.664779362972 0.001225487332 0.335219599793 + C 0.592075230771 0.083318051325 0.415704437301 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/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/zg_train_a2_zgline/disp-132/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..66f075db383171750813d40c2e3537ca6bf6bafc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 132, + "prefix": "diamond-zg-A2-132", + "scale_from_sc3_zg": 1.1, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.07354473380635454, + "max_atom_disp_ang": 0.13653773900672528, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..15bf53b1d91a35980869d7e8b4130a94379370ed --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-132", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-132" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..eac0f00e75493fb346a567ff7d23f0355509958e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-132' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000326520328 0.997965387393 0.997440837460 + C 0.908803824737 0.083117914122 0.084925259678 + C 0.007394311693 0.343352770882 0.670744712707 + C 0.917832884354 0.410385501155 0.757446418665 + C 0.006505423806 0.657484891282 0.345249772603 + C 0.912485934647 0.756288578664 0.414691790162 + C 0.005822810840 0.331325383559 0.002923281285 + C 0.911737906428 0.404351816218 0.091664734874 + C 0.985203418421 0.664696734298 0.673503086382 + C 0.907011656606 0.747886129304 0.748160447063 + C 0.998462636888 0.004234311913 0.329168088366 + C 0.911657014619 0.082213107187 0.414814452631 + C 0.994750036656 0.677227061515 0.993190375692 + C 0.910952235075 0.752875049633 0.085338825591 + C 0.994288324666 0.989404057733 0.673992021440 + C 0.923709449190 0.102326217944 0.741465695552 + C 0.005282149163 0.326518189025 0.336638322606 + C 0.915618047952 0.421420733408 0.407786016207 + C 0.341274823826 0.338882890383 0.999177235453 + C 0.261795695272 0.419426849665 0.080979080741 + C 0.324915302431 0.670295152918 0.656897774911 + C 0.245457331525 0.747286354592 0.736842815149 + C 0.321483883194 0.991742642961 0.316647640714 + C 0.248315577897 0.083862003127 0.412446386857 + C 0.334040733701 0.672523366733 0.990173144621 + C 0.245275168405 0.740764200864 0.076204061460 + C 0.337561912468 0.004682801536 0.673024650040 + C 0.249970927906 0.071289519796 0.762289341085 + C 0.337643194054 0.334544796323 0.328819237836 + C 0.253314764466 0.415460786622 0.430427655546 + C 0.331280725836 0.992505293007 0.999546620343 + C 0.248271552955 0.071842391903 0.082939880659 + C 0.342026817007 0.342012308979 0.665054900367 + C 0.262422849132 0.432917338618 0.747654710130 + C 0.332860474130 0.664571690316 0.336352941918 + C 0.258948416890 0.749753229444 0.420444915231 + C 0.663894016940 0.670717819027 0.998316814107 + C 0.585764559018 0.751955746882 0.085124070566 + C 0.676245988979 0.994836100069 0.669379176682 + C 0.586619535130 0.082597815842 0.760831011787 + C 0.671384865132 0.336218971046 0.328254230754 + C 0.581417647979 0.409181077067 0.419879598056 + C 0.658220462778 0.992255379727 0.998704478982 + C 0.588680750408 0.089183439412 0.088879059481 + C 0.667955623781 0.329607211802 0.680987243799 + C 0.589185632518 0.418910094093 0.753922051108 + C 0.670061874904 0.662446380875 0.326674094844 + C 0.581872905900 0.741502843507 0.413885971032 + C 0.666946795010 0.338329811547 0.005623318191 + C 0.569330834427 0.421777673232 0.071219807937 + C 0.659477026943 0.670335005041 0.668206850324 + C 0.581055730129 0.758105975024 0.744077061354 + C 0.664689491367 0.001283843872 0.335309422005 + C 0.592491511623 0.083317323677 0.415658616832 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0b36402c02e027074cb78f01afeb4877c90be5c3 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-132' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..57759a0e78c7016c1f3474db5460635dd1e47b5d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-132/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-132' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000326520328 0.997965387393 0.997440837460 + C 0.908803824737 0.083117914122 0.084925259678 + C 0.007394311693 0.343352770882 0.670744712707 + C 0.917832884354 0.410385501155 0.757446418665 + C 0.006505423806 0.657484891282 0.345249772603 + C 0.912485934647 0.756288578664 0.414691790162 + C 0.005822810840 0.331325383559 0.002923281285 + C 0.911737906428 0.404351816218 0.091664734874 + C 0.985203418421 0.664696734298 0.673503086382 + C 0.907011656606 0.747886129304 0.748160447063 + C 0.998462636888 0.004234311913 0.329168088366 + C 0.911657014619 0.082213107187 0.414814452631 + C 0.994750036656 0.677227061515 0.993190375692 + C 0.910952235075 0.752875049633 0.085338825591 + C 0.994288324666 0.989404057733 0.673992021440 + C 0.923709449190 0.102326217944 0.741465695552 + C 0.005282149163 0.326518189025 0.336638322606 + C 0.915618047952 0.421420733408 0.407786016207 + C 0.341274823826 0.338882890383 0.999177235453 + C 0.261795695272 0.419426849665 0.080979080741 + C 0.324915302431 0.670295152918 0.656897774911 + C 0.245457331525 0.747286354592 0.736842815149 + C 0.321483883194 0.991742642961 0.316647640714 + C 0.248315577897 0.083862003127 0.412446386857 + C 0.334040733701 0.672523366733 0.990173144621 + C 0.245275168405 0.740764200864 0.076204061460 + C 0.337561912468 0.004682801536 0.673024650040 + C 0.249970927906 0.071289519796 0.762289341085 + C 0.337643194054 0.334544796323 0.328819237836 + C 0.253314764466 0.415460786622 0.430427655546 + C 0.331280725836 0.992505293007 0.999546620343 + C 0.248271552955 0.071842391903 0.082939880659 + C 0.342026817007 0.342012308979 0.665054900367 + C 0.262422849132 0.432917338618 0.747654710130 + C 0.332860474130 0.664571690316 0.336352941918 + C 0.258948416890 0.749753229444 0.420444915231 + C 0.663894016940 0.670717819027 0.998316814107 + C 0.585764559018 0.751955746882 0.085124070566 + C 0.676245988979 0.994836100069 0.669379176682 + C 0.586619535130 0.082597815842 0.760831011787 + C 0.671384865132 0.336218971046 0.328254230754 + C 0.581417647979 0.409181077067 0.419879598056 + C 0.658220462778 0.992255379727 0.998704478982 + C 0.588680750408 0.089183439412 0.088879059481 + C 0.667955623781 0.329607211802 0.680987243799 + C 0.589185632518 0.418910094093 0.753922051108 + C 0.670061874904 0.662446380875 0.326674094844 + C 0.581872905900 0.741502843507 0.413885971032 + C 0.666946795010 0.338329811547 0.005623318191 + C 0.569330834427 0.421777673232 0.071219807937 + C 0.659477026943 0.670335005041 0.668206850324 + C 0.581055730129 0.758105975024 0.744077061354 + C 0.664689491367 0.001283843872 0.335309422005 + C 0.592491511623 0.083317323677 0.415658616832 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/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/zg_train_a2_zgline/disp-133/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..e7e102e942d316dd59237d9dd1179c8d79eb43bd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 133, + "prefix": "diamond-zg-A2-133", + "scale_from_sc3_zg": 1.15, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.07688767625209791, + "max_atom_disp_ang": 0.1427439998706673, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6bf427738261054216f815161b3237fdf939c50c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-133", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-133" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..a1d0c4ce908268f65a6eb3e22debc0bcbe432d27 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-133' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000341362161 0.997872905002 0.997324511890 + C 0.908446422809 0.083108122362 0.084997619988 + C 0.007730416770 0.343808199861 0.670930078436 + C 0.917885894270 0.410099993695 0.757784892219 + C 0.006801124889 0.657067537855 0.345791428934 + C 0.912295901395 0.756574423212 0.414602023027 + C 0.006087484060 0.331234113115 0.003056157707 + C 0.911513871850 0.403792050310 0.092043434965 + C 0.984530846531 0.664607191918 0.673813832733 + C 0.906572792534 0.747790044337 0.748076830999 + C 0.998392756746 0.004426780636 0.328978759049 + C 0.911429303184 0.082162187881 0.414730261062 + C 0.994511401959 0.677707079462 0.992880847314 + C 0.910692488163 0.753005733729 0.085429984351 + C 0.994028703060 0.988922423993 0.674324992112 + C 0.924029575690 0.103189530945 0.741077772601 + C 0.005522246852 0.326208409738 0.336788549391 + C 0.915570383487 0.421636827415 0.407382350255 + C 0.341635800666 0.339135142976 0.999139837064 + C 0.262331863260 0.419552312592 0.080872069238 + C 0.324532664663 0.670460084111 0.656453734377 + C 0.245250846615 0.747163007137 0.736244761271 + C 0.320945271824 0.991367308551 0.315889200140 + C 0.248239013277 0.083886033636 0.412254555935 + C 0.334072888263 0.672789580372 0.989726469376 + C 0.245060403354 0.740344391877 0.075880003626 + C 0.337754120610 0.004895656152 0.673313649284 + C 0.249969606469 0.070742073790 0.762847947477 + C 0.337839096814 0.334599862822 0.328614051677 + C 0.253465435600 0.415405973957 0.431053155020 + C 0.331187425495 0.992164624507 0.999526012177 + C 0.248192987202 0.071320076448 0.082921996425 + C 0.342421975356 0.342406807872 0.664981638263 + C 0.262987524114 0.433656005589 0.747548106024 + C 0.332838980529 0.664476464118 0.336490196854 + C 0.259355163134 0.749742012664 0.420616653780 + C 0.663767987407 0.670901962316 0.998240305657 + C 0.585875069298 0.752044644532 0.085205467691 + C 0.676681412721 0.994601377345 0.669502472592 + C 0.586768907961 0.082564383293 0.761323330483 + C 0.671599328698 0.336350136397 0.328023362455 + C 0.581330571394 0.408840823058 0.420025640371 + C 0.657836544420 0.991903351533 0.998645591663 + C 0.588923814842 0.089449353389 0.089131137921 + C 0.668014212741 0.329437842641 0.681638179123 + C 0.589451646139 0.419012068131 0.754100326137 + C 0.670216202552 0.662254549702 0.326371402186 + C 0.581806522857 0.741116609185 0.413759575754 + C 0.666959528116 0.338556924193 0.005878923563 + C 0.568694357226 0.422009991776 0.070669193125 + C 0.659150225137 0.670501747694 0.668276858672 + C 0.580952202732 0.758474428498 0.743807836849 + C 0.664599619763 0.001342200411 0.335399244218 + C 0.592907792476 0.083316596030 0.415612796364 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e58127250d0c6a4df138c011c41c153bcfeab76f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-133' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..86c8f14238ab0fb0e4331f1931ebd475e4a7e8be --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-133/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-133' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000341362161 0.997872905002 0.997324511890 + C 0.908446422809 0.083108122362 0.084997619988 + C 0.007730416770 0.343808199861 0.670930078436 + C 0.917885894270 0.410099993695 0.757784892219 + C 0.006801124889 0.657067537855 0.345791428934 + C 0.912295901395 0.756574423212 0.414602023027 + C 0.006087484060 0.331234113115 0.003056157707 + C 0.911513871850 0.403792050310 0.092043434965 + C 0.984530846531 0.664607191918 0.673813832733 + C 0.906572792534 0.747790044337 0.748076830999 + C 0.998392756746 0.004426780636 0.328978759049 + C 0.911429303184 0.082162187881 0.414730261062 + C 0.994511401959 0.677707079462 0.992880847314 + C 0.910692488163 0.753005733729 0.085429984351 + C 0.994028703060 0.988922423993 0.674324992112 + C 0.924029575690 0.103189530945 0.741077772601 + C 0.005522246852 0.326208409738 0.336788549391 + C 0.915570383487 0.421636827415 0.407382350255 + C 0.341635800666 0.339135142976 0.999139837064 + C 0.262331863260 0.419552312592 0.080872069238 + C 0.324532664663 0.670460084111 0.656453734377 + C 0.245250846615 0.747163007137 0.736244761271 + C 0.320945271824 0.991367308551 0.315889200140 + C 0.248239013277 0.083886033636 0.412254555935 + C 0.334072888263 0.672789580372 0.989726469376 + C 0.245060403354 0.740344391877 0.075880003626 + C 0.337754120610 0.004895656152 0.673313649284 + C 0.249969606469 0.070742073790 0.762847947477 + C 0.337839096814 0.334599862822 0.328614051677 + C 0.253465435600 0.415405973957 0.431053155020 + C 0.331187425495 0.992164624507 0.999526012177 + C 0.248192987202 0.071320076448 0.082921996425 + C 0.342421975356 0.342406807872 0.664981638263 + C 0.262987524114 0.433656005589 0.747548106024 + C 0.332838980529 0.664476464118 0.336490196854 + C 0.259355163134 0.749742012664 0.420616653780 + C 0.663767987407 0.670901962316 0.998240305657 + C 0.585875069298 0.752044644532 0.085205467691 + C 0.676681412721 0.994601377345 0.669502472592 + C 0.586768907961 0.082564383293 0.761323330483 + C 0.671599328698 0.336350136397 0.328023362455 + C 0.581330571394 0.408840823058 0.420025640371 + C 0.657836544420 0.991903351533 0.998645591663 + C 0.588923814842 0.089449353389 0.089131137921 + C 0.668014212741 0.329437842641 0.681638179123 + C 0.589451646139 0.419012068131 0.754100326137 + C 0.670216202552 0.662254549702 0.326371402186 + C 0.581806522857 0.741116609185 0.413759575754 + C 0.666959528116 0.338556924193 0.005878923563 + C 0.568694357226 0.422009991776 0.070669193125 + C 0.659150225137 0.670501747694 0.668276858672 + C 0.580952202732 0.758474428498 0.743807836849 + C 0.664599619763 0.001342200411 0.335399244218 + C 0.592907792476 0.083316596030 0.415612796364 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/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/zg_train_a2_zgline/disp-134/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4fa6b9efc61b7f4436739e902bd4538b14911eef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 134, + "prefix": "diamond-zg-A2-134", + "scale_from_sc3_zg": 1.25, + "noise_rms_ang": 0.0, + "actual_rms_ang": 0.08357356114358469, + "max_atom_disp_ang": 0.15515652159855142, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f7fe430428f6532f657943cba737d43b5e1126d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-134", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-134" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..ccf9b6906977c59eaca60e6d8f70e4678e0c4ad5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-134' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000371045828 0.997687940219 0.997091860750 + C 0.907731618955 0.083088538840 0.085142340608 + C 0.008402626924 0.344719057820 0.671300809894 + C 0.917991914102 0.409528978777 0.758461839328 + C 0.007392527053 0.656232831002 0.346874741595 + C 0.911915834890 0.757146112310 0.414422488757 + C 0.006616830500 0.331051572226 0.003321910551 + C 0.911065802695 0.402672518494 0.092800835148 + C 0.983185702751 0.664428107157 0.674435325434 + C 0.905695064389 0.747597874402 0.747909598871 + C 0.998252996463 0.004811718083 0.328600100416 + C 0.910973880313 0.082060349268 0.414561877925 + C 0.994034132564 0.678667115358 0.992261790559 + C 0.910172994340 0.753267101920 0.085612301872 + C 0.993509459847 0.987959156514 0.674990933455 + C 0.924669828689 0.104916156947 0.740301926699 + C 0.006002442231 0.325588851164 0.337089002961 + C 0.915475054555 0.422069015429 0.406575018353 + C 0.342357754347 0.339639648162 0.999065040287 + C 0.263404199237 0.419803238448 0.080658046233 + C 0.323767389126 0.670789946498 0.655565653308 + C 0.244837876797 0.746916312228 0.735048653515 + C 0.319868049084 0.990616639729 0.314372318993 + C 0.248085884038 0.083934094654 0.411870894092 + C 0.334137197388 0.673322007651 0.988833118887 + C 0.244630873251 0.739504773901 0.075231887959 + C 0.338138536895 0.005321365382 0.673891647773 + C 0.249966963594 0.069647181779 0.763965160260 + C 0.338230902334 0.334709995821 0.328203679359 + C 0.253766777867 0.415296348627 0.432304153966 + C 0.331000824814 0.991483287508 0.999484795844 + C 0.248035855695 0.070275445537 0.082886227957 + C 0.343212292054 0.343195805658 0.664835114054 + C 0.264116874078 0.435133339531 0.747334897811 + C 0.332795993329 0.664286011722 0.336764706726 + C 0.260168655621 0.749719579105 0.420960130880 + C 0.663515928341 0.671270248895 0.998087288757 + C 0.586096089857 0.752222439831 0.085368261942 + C 0.677552260204 0.994131931896 0.669749064411 + C 0.587067653621 0.082497518194 0.762307967875 + C 0.672028255831 0.336612467098 0.327561625857 + C 0.581156418222 0.408160315041 0.420317725000 + C 0.657068707703 0.991199295145 0.998527817024 + C 0.589409943710 0.089981181342 0.089635294801 + C 0.668131390661 0.329099104320 0.682940049772 + C 0.589983673380 0.419216016207 0.754456876195 + C 0.670524857846 0.661870887357 0.325766016869 + C 0.581673756769 0.740344140541 0.413506785199 + C 0.666984994329 0.339011149485 0.006390134307 + C 0.567421402822 0.422474628865 0.069567963501 + C 0.658496621526 0.670835233001 0.668416875368 + C 0.580745147938 0.759211335447 0.743269387838 + C 0.664419876554 0.001458913491 0.335578888643 + C 0.593740354182 0.083315140734 0.415521155427 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e149e16b107b9538ca8b94349bfc279191d96d5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-134' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d8edc2114cb1755b37fff060413b15e5785d8544 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-134/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-134' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000371045828 0.997687940219 0.997091860750 + C 0.907731618955 0.083088538840 0.085142340608 + C 0.008402626924 0.344719057820 0.671300809894 + C 0.917991914102 0.409528978777 0.758461839328 + C 0.007392527053 0.656232831002 0.346874741595 + C 0.911915834890 0.757146112310 0.414422488757 + C 0.006616830500 0.331051572226 0.003321910551 + C 0.911065802695 0.402672518494 0.092800835148 + C 0.983185702751 0.664428107157 0.674435325434 + C 0.905695064389 0.747597874402 0.747909598871 + C 0.998252996463 0.004811718083 0.328600100416 + C 0.910973880313 0.082060349268 0.414561877925 + C 0.994034132564 0.678667115358 0.992261790559 + C 0.910172994340 0.753267101920 0.085612301872 + C 0.993509459847 0.987959156514 0.674990933455 + C 0.924669828689 0.104916156947 0.740301926699 + C 0.006002442231 0.325588851164 0.337089002961 + C 0.915475054555 0.422069015429 0.406575018353 + C 0.342357754347 0.339639648162 0.999065040287 + C 0.263404199237 0.419803238448 0.080658046233 + C 0.323767389126 0.670789946498 0.655565653308 + C 0.244837876797 0.746916312228 0.735048653515 + C 0.319868049084 0.990616639729 0.314372318993 + C 0.248085884038 0.083934094654 0.411870894092 + C 0.334137197388 0.673322007651 0.988833118887 + C 0.244630873251 0.739504773901 0.075231887959 + C 0.338138536895 0.005321365382 0.673891647773 + C 0.249966963594 0.069647181779 0.763965160260 + C 0.338230902334 0.334709995821 0.328203679359 + C 0.253766777867 0.415296348627 0.432304153966 + C 0.331000824814 0.991483287508 0.999484795844 + C 0.248035855695 0.070275445537 0.082886227957 + C 0.343212292054 0.343195805658 0.664835114054 + C 0.264116874078 0.435133339531 0.747334897811 + C 0.332795993329 0.664286011722 0.336764706726 + C 0.260168655621 0.749719579105 0.420960130880 + C 0.663515928341 0.671270248895 0.998087288757 + C 0.586096089857 0.752222439831 0.085368261942 + C 0.677552260204 0.994131931896 0.669749064411 + C 0.587067653621 0.082497518194 0.762307967875 + C 0.672028255831 0.336612467098 0.327561625857 + C 0.581156418222 0.408160315041 0.420317725000 + C 0.657068707703 0.991199295145 0.998527817024 + C 0.589409943710 0.089981181342 0.089635294801 + C 0.668131390661 0.329099104320 0.682940049772 + C 0.589983673380 0.419216016207 0.754456876195 + C 0.670524857846 0.661870887357 0.325766016869 + C 0.581673756769 0.740344140541 0.413506785199 + C 0.666984994329 0.339011149485 0.006390134307 + C 0.567421402822 0.422474628865 0.069567963501 + C 0.658496621526 0.670835233001 0.668416875368 + C 0.580745147938 0.759211335447 0.743269387838 + C 0.664419876554 0.001458913491 0.335578888643 + C 0.593740354182 0.083315140734 0.415521155427 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/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/zg_train_a2_zgline/disp-135/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..cc1cf11ba8afd3b94fd1d63bd1091a0377170bdf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 135, + "prefix": "diamond-zg-A2-135", + "scale_from_sc3_zg": 0.8, + "noise_rms_ang": 0.006, + "actual_rms_ang": 0.05382255692608362, + "max_atom_disp_ang": 0.10418023113013394, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..8016ce172ce93c5b1239f0a4b859df1100171d64 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-135", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-135" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..a090ae34b895db549cf5735b8f264dc65719d54e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-135' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000163024961 0.997757863711 0.998398126376 + C 0.910868709885 0.082453866631 0.085196351572 + C 0.005545718927 0.341602475817 0.669595529904 + C 0.917408832857 0.411854257865 0.754466085097 + C 0.004078021995 0.660156736497 0.341629649813 + C 0.912857531117 0.753776632471 0.415824820963 + C 0.003986329903 0.331811844471 0.001971993769 + C 0.913724772827 0.408551363503 0.089553773962 + C 0.989689481829 0.664721787664 0.672565397173 + C 0.909521077037 0.748799376616 0.748887182190 + C 0.998596451895 0.002238156007 0.331113908348 + C 0.913309653750 0.082588889064 0.414998754113 + C 0.995550888704 0.674249977937 0.994610983695 + C 0.912214259192 0.752471751432 0.084397531345 + C 0.995607781679 0.991880444123 0.672156414588 + C 0.921979160243 0.096426087366 0.743748971818 + C 0.004028562217 0.328549993779 0.335274652668 + C 0.916122601687 0.420639375892 0.410048678245 + C 0.339007619137 0.336329082518 0.999563386743 + C 0.258604897859 0.419064347342 0.081842517208 + C 0.326971092533 0.668890546098 0.659880690546 + C 0.246948257489 0.747619263831 0.740825483185 + C 0.325129801967 0.993255361314 0.320995914309 + C 0.249527472315 0.083734848477 0.413380451933 + C 0.333064447719 0.670704717957 0.992881997846 + C 0.246188042277 0.743222377274 0.077576286593 + C 0.335502679641 0.003738098837 0.670596884999 + C 0.250290377115 0.074854502835 0.758912187315 + C 0.335628950406 0.333953747484 0.330131354318 + C 0.252739332210 0.415489758238 0.427375812487 + C 0.332790494637 0.995548608236 0.999021735414 + C 0.248611587782 0.074997765726 0.083170059619 + C 0.338813436039 0.339671532857 0.665519319176 + C 0.259569172955 0.428881959521 0.748422814904 + C 0.333055028253 0.664824022532 0.335586314349 + C 0.254925643068 0.748836048590 0.419135798996 + C 0.663995868768 0.669116901181 0.998988738467 + C 0.585353277435 0.752258129014 0.084385897456 + C 0.673778993769 0.996228646869 0.667957653498 + C 0.586128396299 0.083369312991 0.757406324023 + C 0.671351712591 0.336578398534 0.330350039314 + C 0.580669573660 0.410973129543 0.417812379992 + C 0.659800196238 0.994940956567 0.998591093962 + C 0.587717823668 0.087883846245 0.086869640406 + C 0.667615880020 0.330482386499 0.677526022638 + C 0.588668987574 0.418041185249 0.752722029283 + C 0.669960589640 0.663795903262 0.330016858350 + C 0.582159618882 0.743744431653 0.414733461784 + C 0.666862594494 0.337005047541 0.003325200063 + C 0.573506101650 0.420549087729 0.073789733935 + C 0.661190614175 0.669383257539 0.668285939686 + C 0.581894821760 0.757022773225 0.746046491656 + C 0.666387482083 0.001355605023 0.335451597243 + C 0.590336263320 0.083123495587 0.416483092528 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e5782c114dcd1488ed10a77d288a7c25e707f6f5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-135' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..d0b1780724961f2f782eae271f83f0c7b86fc0fe --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-135/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-135' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000163024961 0.997757863711 0.998398126376 + C 0.910868709885 0.082453866631 0.085196351572 + C 0.005545718927 0.341602475817 0.669595529904 + C 0.917408832857 0.411854257865 0.754466085097 + C 0.004078021995 0.660156736497 0.341629649813 + C 0.912857531117 0.753776632471 0.415824820963 + C 0.003986329903 0.331811844471 0.001971993769 + C 0.913724772827 0.408551363503 0.089553773962 + C 0.989689481829 0.664721787664 0.672565397173 + C 0.909521077037 0.748799376616 0.748887182190 + C 0.998596451895 0.002238156007 0.331113908348 + C 0.913309653750 0.082588889064 0.414998754113 + C 0.995550888704 0.674249977937 0.994610983695 + C 0.912214259192 0.752471751432 0.084397531345 + C 0.995607781679 0.991880444123 0.672156414588 + C 0.921979160243 0.096426087366 0.743748971818 + C 0.004028562217 0.328549993779 0.335274652668 + C 0.916122601687 0.420639375892 0.410048678245 + C 0.339007619137 0.336329082518 0.999563386743 + C 0.258604897859 0.419064347342 0.081842517208 + C 0.326971092533 0.668890546098 0.659880690546 + C 0.246948257489 0.747619263831 0.740825483185 + C 0.325129801967 0.993255361314 0.320995914309 + C 0.249527472315 0.083734848477 0.413380451933 + C 0.333064447719 0.670704717957 0.992881997846 + C 0.246188042277 0.743222377274 0.077576286593 + C 0.335502679641 0.003738098837 0.670596884999 + C 0.250290377115 0.074854502835 0.758912187315 + C 0.335628950406 0.333953747484 0.330131354318 + C 0.252739332210 0.415489758238 0.427375812487 + C 0.332790494637 0.995548608236 0.999021735414 + C 0.248611587782 0.074997765726 0.083170059619 + C 0.338813436039 0.339671532857 0.665519319176 + C 0.259569172955 0.428881959521 0.748422814904 + C 0.333055028253 0.664824022532 0.335586314349 + C 0.254925643068 0.748836048590 0.419135798996 + C 0.663995868768 0.669116901181 0.998988738467 + C 0.585353277435 0.752258129014 0.084385897456 + C 0.673778993769 0.996228646869 0.667957653498 + C 0.586128396299 0.083369312991 0.757406324023 + C 0.671351712591 0.336578398534 0.330350039314 + C 0.580669573660 0.410973129543 0.417812379992 + C 0.659800196238 0.994940956567 0.998591093962 + C 0.587717823668 0.087883846245 0.086869640406 + C 0.667615880020 0.330482386499 0.677526022638 + C 0.588668987574 0.418041185249 0.752722029283 + C 0.669960589640 0.663795903262 0.330016858350 + C 0.582159618882 0.743744431653 0.414733461784 + C 0.666862594494 0.337005047541 0.003325200063 + C 0.573506101650 0.420549087729 0.073789733935 + C 0.661190614175 0.669383257539 0.668285939686 + C 0.581894821760 0.757022773225 0.746046491656 + C 0.666387482083 0.001355605023 0.335451597243 + C 0.590336263320 0.083123495587 0.416483092528 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/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/zg_train_a2_zgline/disp-136/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..0e7d8755d101b179b5c17c1cd6361dcaee99e028 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 136, + "prefix": "diamond-zg-A2-136", + "scale_from_sc3_zg": 0.9, + "noise_rms_ang": 0.006, + "actual_rms_ang": 0.06047136181167991, + "max_atom_disp_ang": 0.11829187471785997, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e5be4a57a9488bbfabfae2ce2d3da51170f96264 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-136", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-136" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..c458e631197ea79e625547e1c3c5f98b42f58f1c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-136' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000706060698 0.997754913816 0.998257058731 + C 0.909976259424 0.082813607882 0.085497915543 + C 0.005985296117 0.341870983987 0.670369581859 + C 0.916910988762 0.411830260191 0.756082322050 + C 0.005126541173 0.658492523920 0.343187911496 + C 0.913736045663 0.755296473227 0.414701365543 + C 0.004758948371 0.331034304556 0.002889074920 + C 0.914204566957 0.407339469497 0.090569588193 + C 0.988160816350 0.665445722407 0.673001618282 + C 0.908631043510 0.747834996230 0.748732988694 + C 0.998357535480 0.003300157883 0.329689876825 + C 0.912008278804 0.082606834978 0.415216188343 + C 0.995372469216 0.675683527562 0.993996153839 + C 0.911476241854 0.752050667905 0.084113058317 + C 0.994814324095 0.991357450705 0.672488504478 + C 0.922524656520 0.098973423489 0.742856681744 + C 0.003906272689 0.327550736667 0.336605370889 + C 0.915255301217 0.421247655741 0.408317201567 + C 0.339640045985 0.337019700385 0.998883298101 + C 0.259213868392 0.419384154311 0.081399516252 + C 0.326883242424 0.668685084968 0.658880735871 + C 0.246768902927 0.748805904122 0.738373150628 + C 0.322630257828 0.992553614399 0.319077262353 + C 0.248249989634 0.083987450177 0.411782478503 + C 0.334460220145 0.671390828176 0.993054834086 + C 0.245482706299 0.742408317470 0.076720797725 + C 0.337580463646 0.004541876126 0.671425431549 + C 0.250416069709 0.073800486872 0.758885571422 + C 0.336336156772 0.332954907156 0.330480452368 + C 0.253114655286 0.415347272235 0.428453677534 + C 0.331818802589 0.994017838623 0.999198662027 + C 0.248926279620 0.074927276710 0.083743555455 + C 0.340326017265 0.340350823370 0.665334612903 + C 0.260486835282 0.429723797125 0.748639681827 + C 0.332871105501 0.664713050164 0.336123524932 + C 0.257439701914 0.748958405539 0.420442358588 + C 0.664628242774 0.670547556130 0.998155284272 + C 0.584917923487 0.751245911779 0.085616461075 + C 0.674352270260 0.996281363696 0.668794354233 + C 0.586144817946 0.082512771684 0.758511100504 + C 0.670086564608 0.336244946745 0.328205327778 + C 0.582405346165 0.410322390317 0.419583250932 + C 0.660850956753 0.993978216516 0.999014680970 + C 0.587582505426 0.088385653777 0.088230556217 + C 0.668479219047 0.331338667805 0.678171473004 + C 0.587836119259 0.417695262275 0.753337497921 + C 0.669906153484 0.662943011258 0.329151590130 + C 0.581817638068 0.743219571866 0.414392844040 + C 0.667418396971 0.338149475564 0.005096576774 + C 0.572063075813 0.421678565523 0.072690515741 + C 0.660206454789 0.669657449730 0.667318389616 + C 0.581281204210 0.755940691727 0.745028489477 + C 0.664846834731 0.000464924321 0.334952961535 + C 0.590619298224 0.083339035478 0.416276592210 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..315a15874420a01333b24a614720bc68d8b89ad4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-136' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0a5fc4ea773f98f4fade68bc07e26db1f5d016bf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-136/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-136' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000706060698 0.997754913816 0.998257058731 + C 0.909976259424 0.082813607882 0.085497915543 + C 0.005985296117 0.341870983987 0.670369581859 + C 0.916910988762 0.411830260191 0.756082322050 + C 0.005126541173 0.658492523920 0.343187911496 + C 0.913736045663 0.755296473227 0.414701365543 + C 0.004758948371 0.331034304556 0.002889074920 + C 0.914204566957 0.407339469497 0.090569588193 + C 0.988160816350 0.665445722407 0.673001618282 + C 0.908631043510 0.747834996230 0.748732988694 + C 0.998357535480 0.003300157883 0.329689876825 + C 0.912008278804 0.082606834978 0.415216188343 + C 0.995372469216 0.675683527562 0.993996153839 + C 0.911476241854 0.752050667905 0.084113058317 + C 0.994814324095 0.991357450705 0.672488504478 + C 0.922524656520 0.098973423489 0.742856681744 + C 0.003906272689 0.327550736667 0.336605370889 + C 0.915255301217 0.421247655741 0.408317201567 + C 0.339640045985 0.337019700385 0.998883298101 + C 0.259213868392 0.419384154311 0.081399516252 + C 0.326883242424 0.668685084968 0.658880735871 + C 0.246768902927 0.748805904122 0.738373150628 + C 0.322630257828 0.992553614399 0.319077262353 + C 0.248249989634 0.083987450177 0.411782478503 + C 0.334460220145 0.671390828176 0.993054834086 + C 0.245482706299 0.742408317470 0.076720797725 + C 0.337580463646 0.004541876126 0.671425431549 + C 0.250416069709 0.073800486872 0.758885571422 + C 0.336336156772 0.332954907156 0.330480452368 + C 0.253114655286 0.415347272235 0.428453677534 + C 0.331818802589 0.994017838623 0.999198662027 + C 0.248926279620 0.074927276710 0.083743555455 + C 0.340326017265 0.340350823370 0.665334612903 + C 0.260486835282 0.429723797125 0.748639681827 + C 0.332871105501 0.664713050164 0.336123524932 + C 0.257439701914 0.748958405539 0.420442358588 + C 0.664628242774 0.670547556130 0.998155284272 + C 0.584917923487 0.751245911779 0.085616461075 + C 0.674352270260 0.996281363696 0.668794354233 + C 0.586144817946 0.082512771684 0.758511100504 + C 0.670086564608 0.336244946745 0.328205327778 + C 0.582405346165 0.410322390317 0.419583250932 + C 0.660850956753 0.993978216516 0.999014680970 + C 0.587582505426 0.088385653777 0.088230556217 + C 0.668479219047 0.331338667805 0.678171473004 + C 0.587836119259 0.417695262275 0.753337497921 + C 0.669906153484 0.662943011258 0.329151590130 + C 0.581817638068 0.743219571866 0.414392844040 + C 0.667418396971 0.338149475564 0.005096576774 + C 0.572063075813 0.421678565523 0.072690515741 + C 0.660206454789 0.669657449730 0.667318389616 + C 0.581281204210 0.755940691727 0.745028489477 + C 0.664846834731 0.000464924321 0.334952961535 + C 0.590619298224 0.083339035478 0.416276592210 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/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/zg_train_a2_zgline/disp-137/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..5995f4fe0ae51b7f23e1fe204e1244de76aee7e0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 137, + "prefix": "diamond-zg-A2-137", + "scale_from_sc3_zg": 1.1, + "noise_rms_ang": 0.006, + "actual_rms_ang": 0.07378907690605396, + "max_atom_disp_ang": 0.132289219393993, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..3482ce6d551dfdcac40bb498965cb65ad452b4e2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-137", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-137" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..ffe14816d6645df60d97fde69ed8ff07993b44ec --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-137' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998604685803 0.997586677784 0.997093241560 + C 0.909685173748 0.083081127504 0.085845749104 + C 0.007144127991 0.342999653344 0.671932344930 + C 0.918323504583 0.410038260818 0.757020772994 + C 0.007062269474 0.657415229480 0.346203230745 + C 0.912388970112 0.756259608218 0.415153431502 + C 0.004773362744 0.330556021840 0.002401920493 + C 0.911661686306 0.405009944684 0.090897125873 + C 0.986000508355 0.664665251322 0.673366826457 + C 0.906025487701 0.747327413506 0.747194525550 + C 0.999177591184 0.004221801903 0.330276036795 + C 0.911880430088 0.081190383768 0.414632904965 + C 0.994251503098 0.677110128237 0.993325360969 + C 0.910267141772 0.752970538162 0.085242731121 + C 0.994545874406 0.989949384699 0.673249177307 + C 0.924415986963 0.102666697391 0.742098898269 + C 0.004170539724 0.325696249496 0.336604394232 + C 0.915721117746 0.421388682393 0.408282551671 + C 0.341656953370 0.338371357732 0.999220747812 + C 0.262448860273 0.419655340129 0.081153508429 + C 0.324589415405 0.670303505279 0.656144764485 + C 0.245273847485 0.746922892945 0.736694295109 + C 0.321440717139 0.991843733580 0.317267098565 + C 0.247965380342 0.083927795131 0.413055116995 + C 0.334220906722 0.672809939037 0.989886640633 + C 0.245020941773 0.741943806576 0.075939716447 + C 0.338445755848 0.005676357106 0.672782279615 + C 0.251055596572 0.071038253987 0.762462933765 + C 0.337689060869 0.334755600805 0.328769901932 + C 0.253614648103 0.415393390456 0.430541930792 + C 0.332069344121 0.992317532267 0.999973837814 + C 0.247719061779 0.071394409861 0.083319978625 + C 0.341976131900 0.342426693710 0.665108301350 + C 0.262687647056 0.433608815662 0.747654136512 + C 0.332709376324 0.663775997727 0.336140707383 + C 0.259438975692 0.749351483731 0.420987831004 + C 0.663285852131 0.671263854203 0.998742144799 + C 0.586096131098 0.751472502397 0.084877658718 + C 0.676102999980 0.994306296532 0.669435043049 + C 0.586616455530 0.082877954738 0.760486230641 + C 0.671591055202 0.336850887625 0.327479094111 + C 0.581861344019 0.409182898963 0.420883004805 + C 0.657643643434 0.992584791283 0.998461679940 + C 0.588630949156 0.088408343473 0.088982579392 + C 0.666905689921 0.329929267707 0.679984136476 + C 0.588747644259 0.419106188573 0.753793403291 + C 0.670884486348 0.663585684826 0.326419599614 + C 0.581626592893 0.740948462668 0.413700959751 + C 0.666785738154 0.337804536643 0.005776556885 + C 0.569121792878 0.421401099111 0.070771831906 + C 0.659720033618 0.671096530300 0.667871783016 + C 0.581333277214 0.758513653808 0.743588308130 + C 0.664572683747 0.001317503703 0.334945268978 + C 0.592351037982 0.083699547937 0.415875774564 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8e50395eb9c01e1492668df04933e1e145d81896 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-137' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..8f54579ffc8136b1c7080f713d094049142ed229 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-137/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-137' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998604685803 0.997586677784 0.997093241560 + C 0.909685173748 0.083081127504 0.085845749104 + C 0.007144127991 0.342999653344 0.671932344930 + C 0.918323504583 0.410038260818 0.757020772994 + C 0.007062269474 0.657415229480 0.346203230745 + C 0.912388970112 0.756259608218 0.415153431502 + C 0.004773362744 0.330556021840 0.002401920493 + C 0.911661686306 0.405009944684 0.090897125873 + C 0.986000508355 0.664665251322 0.673366826457 + C 0.906025487701 0.747327413506 0.747194525550 + C 0.999177591184 0.004221801903 0.330276036795 + C 0.911880430088 0.081190383768 0.414632904965 + C 0.994251503098 0.677110128237 0.993325360969 + C 0.910267141772 0.752970538162 0.085242731121 + C 0.994545874406 0.989949384699 0.673249177307 + C 0.924415986963 0.102666697391 0.742098898269 + C 0.004170539724 0.325696249496 0.336604394232 + C 0.915721117746 0.421388682393 0.408282551671 + C 0.341656953370 0.338371357732 0.999220747812 + C 0.262448860273 0.419655340129 0.081153508429 + C 0.324589415405 0.670303505279 0.656144764485 + C 0.245273847485 0.746922892945 0.736694295109 + C 0.321440717139 0.991843733580 0.317267098565 + C 0.247965380342 0.083927795131 0.413055116995 + C 0.334220906722 0.672809939037 0.989886640633 + C 0.245020941773 0.741943806576 0.075939716447 + C 0.338445755848 0.005676357106 0.672782279615 + C 0.251055596572 0.071038253987 0.762462933765 + C 0.337689060869 0.334755600805 0.328769901932 + C 0.253614648103 0.415393390456 0.430541930792 + C 0.332069344121 0.992317532267 0.999973837814 + C 0.247719061779 0.071394409861 0.083319978625 + C 0.341976131900 0.342426693710 0.665108301350 + C 0.262687647056 0.433608815662 0.747654136512 + C 0.332709376324 0.663775997727 0.336140707383 + C 0.259438975692 0.749351483731 0.420987831004 + C 0.663285852131 0.671263854203 0.998742144799 + C 0.586096131098 0.751472502397 0.084877658718 + C 0.676102999980 0.994306296532 0.669435043049 + C 0.586616455530 0.082877954738 0.760486230641 + C 0.671591055202 0.336850887625 0.327479094111 + C 0.581861344019 0.409182898963 0.420883004805 + C 0.657643643434 0.992584791283 0.998461679940 + C 0.588630949156 0.088408343473 0.088982579392 + C 0.666905689921 0.329929267707 0.679984136476 + C 0.588747644259 0.419106188573 0.753793403291 + C 0.670884486348 0.663585684826 0.326419599614 + C 0.581626592893 0.740948462668 0.413700959751 + C 0.666785738154 0.337804536643 0.005776556885 + C 0.569121792878 0.421401099111 0.070771831906 + C 0.659720033618 0.671096530300 0.667871783016 + C 0.581333277214 0.758513653808 0.743588308130 + C 0.664572683747 0.001317503703 0.334945268978 + C 0.592351037982 0.083699547937 0.415875774564 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/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/zg_train_a2_zgline/disp-138/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..168a0b88de1bdfd681e738b75d138e5bc76cdc4f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 138, + "prefix": "diamond-zg-A2-138", + "scale_from_sc3_zg": 1.2, + "noise_rms_ang": 0.006, + "actual_rms_ang": 0.08045465913567966, + "max_atom_disp_ang": 0.15207884022400275, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4c6426a329ac29a6150379b0b143c3af90cb8e5b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-138", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-138" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..eda04c442bb09e4517382c741588e18a2bbd74aa --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-138' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001368047048 0.998724808628 0.997461330688 + C 0.907552894400 0.082612473383 0.085084239250 + C 0.007464516779 0.344916973224 0.670485687238 + C 0.917403115683 0.409549796706 0.757045689240 + C 0.007274177377 0.656807070667 0.346524228512 + C 0.912245384920 0.756873054145 0.414324248860 + C 0.006782835577 0.331219935457 0.003853564375 + C 0.911522325044 0.404451616939 0.091393301383 + C 0.983598714880 0.664462309536 0.673581574965 + C 0.906506890425 0.746317500761 0.748665433655 + C 0.997112459157 0.003501873690 0.328536883234 + C 0.911586307630 0.082096969939 0.415192167292 + C 0.994359238273 0.677913529117 0.992951941020 + C 0.910506566655 0.753500783294 0.086508480302 + C 0.994171007291 0.988550182983 0.674889685616 + C 0.923151259948 0.103428193089 0.740006291533 + C 0.005562483915 0.326338855050 0.335993133741 + C 0.915660451119 0.423039801649 0.406822833321 + C 0.341387679092 0.338775578653 0.999219843235 + C 0.263097542277 0.419533956930 0.081824800142 + C 0.324759667753 0.671408806911 0.655765206091 + C 0.245145530648 0.748139630302 0.734914136184 + C 0.319613566654 0.991524485388 0.314233130692 + C 0.248654023200 0.084408508216 0.412670995570 + C 0.334463886054 0.673393208002 0.989086775799 + C 0.245315267659 0.740246744545 0.075831543275 + C 0.337945175295 0.004342361256 0.674075144066 + C 0.249038196504 0.070039122311 0.764578895144 + C 0.338610117320 0.334763778699 0.328393692286 + C 0.253545151897 0.415108049322 0.430779368454 + C 0.331236678322 0.991730265075 0.998977930739 + C 0.248523101603 0.071106912186 0.083089379906 + C 0.343559279048 0.342860641198 0.665894540731 + C 0.263255234675 0.434125737722 0.748152288361 + C 0.332751745713 0.664413460339 0.336663721878 + C 0.260012091628 0.749369275768 0.420922271677 + C 0.663362521216 0.671639430815 0.998387816191 + C 0.585968688213 0.752160810325 0.085594706081 + C 0.677488050437 0.994729749761 0.669590538172 + C 0.586634648819 0.081348932532 0.761802516291 + C 0.672022074577 0.336855754305 0.327424302971 + C 0.580773924854 0.408645340874 0.420517840041 + C 0.656598865127 0.992072684622 0.997395629530 + C 0.589538712843 0.089371584672 0.089572440543 + C 0.668321874248 0.328818727024 0.682658066590 + C 0.590345232054 0.419438325135 0.755020955182 + C 0.670504467945 0.661012270485 0.326074763653 + C 0.581731874737 0.740573659188 0.412953122564 + C 0.667425729513 0.338174593820 0.006833074686 + C 0.567874018028 0.421791547297 0.069862829366 + C 0.658194379003 0.669999205286 0.668031952636 + C 0.580374951063 0.759048512743 0.743577633759 + C 0.664463622042 0.001333404828 0.334857364948 + C 0.593633743954 0.083389179972 0.415450078210 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..a3470ab2d3fcb8ea0771836ec9d7cb2b3ecb3bc2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-138' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..78ab9d31d7f505ebffc1556fabc460554765e9a8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-138/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-138' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001368047048 0.998724808628 0.997461330688 + C 0.907552894400 0.082612473383 0.085084239250 + C 0.007464516779 0.344916973224 0.670485687238 + C 0.917403115683 0.409549796706 0.757045689240 + C 0.007274177377 0.656807070667 0.346524228512 + C 0.912245384920 0.756873054145 0.414324248860 + C 0.006782835577 0.331219935457 0.003853564375 + C 0.911522325044 0.404451616939 0.091393301383 + C 0.983598714880 0.664462309536 0.673581574965 + C 0.906506890425 0.746317500761 0.748665433655 + C 0.997112459157 0.003501873690 0.328536883234 + C 0.911586307630 0.082096969939 0.415192167292 + C 0.994359238273 0.677913529117 0.992951941020 + C 0.910506566655 0.753500783294 0.086508480302 + C 0.994171007291 0.988550182983 0.674889685616 + C 0.923151259948 0.103428193089 0.740006291533 + C 0.005562483915 0.326338855050 0.335993133741 + C 0.915660451119 0.423039801649 0.406822833321 + C 0.341387679092 0.338775578653 0.999219843235 + C 0.263097542277 0.419533956930 0.081824800142 + C 0.324759667753 0.671408806911 0.655765206091 + C 0.245145530648 0.748139630302 0.734914136184 + C 0.319613566654 0.991524485388 0.314233130692 + C 0.248654023200 0.084408508216 0.412670995570 + C 0.334463886054 0.673393208002 0.989086775799 + C 0.245315267659 0.740246744545 0.075831543275 + C 0.337945175295 0.004342361256 0.674075144066 + C 0.249038196504 0.070039122311 0.764578895144 + C 0.338610117320 0.334763778699 0.328393692286 + C 0.253545151897 0.415108049322 0.430779368454 + C 0.331236678322 0.991730265075 0.998977930739 + C 0.248523101603 0.071106912186 0.083089379906 + C 0.343559279048 0.342860641198 0.665894540731 + C 0.263255234675 0.434125737722 0.748152288361 + C 0.332751745713 0.664413460339 0.336663721878 + C 0.260012091628 0.749369275768 0.420922271677 + C 0.663362521216 0.671639430815 0.998387816191 + C 0.585968688213 0.752160810325 0.085594706081 + C 0.677488050437 0.994729749761 0.669590538172 + C 0.586634648819 0.081348932532 0.761802516291 + C 0.672022074577 0.336855754305 0.327424302971 + C 0.580773924854 0.408645340874 0.420517840041 + C 0.656598865127 0.992072684622 0.997395629530 + C 0.589538712843 0.089371584672 0.089572440543 + C 0.668321874248 0.328818727024 0.682658066590 + C 0.590345232054 0.419438325135 0.755020955182 + C 0.670504467945 0.661012270485 0.326074763653 + C 0.581731874737 0.740573659188 0.412953122564 + C 0.667425729513 0.338174593820 0.006833074686 + C 0.567874018028 0.421791547297 0.069862829366 + C 0.658194379003 0.669999205286 0.668031952636 + C 0.580374951063 0.759048512743 0.743577633759 + C 0.664463622042 0.001333404828 0.334857364948 + C 0.593633743954 0.083389179972 0.415450078210 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/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/zg_train_a2_zgline/disp-139/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..a97834d32070c288e2d9bc44f14e0cb8302a47ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 139, + "prefix": "diamond-zg-A2-139", + "scale_from_sc3_zg": -0.8, + "noise_rms_ang": 0.006, + "actual_rms_ang": 0.05382255692608362, + "max_atom_disp_ang": 0.10286853618597237, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6d72a9cd10cbcff8caade4561fedacb31ebc9828 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-139", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-139" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..d4b72fbedeff7a0df9c8d1d3693d3b492950c8c1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-139' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998956553975 0.001242232024 0.001189451627 + C 0.922828024273 0.084049558244 0.081388877050 + C 0.994938823850 0.325422231090 0.663811714425 + C 0.915461311344 0.421433678110 0.743813807262 + C 0.994926254285 0.672888406346 0.324326472976 + C 0.919757536862 0.745607491482 0.417639137365 + C 0.995767298785 0.334795992700 0.997334786431 + C 0.920899178885 0.425679580130 0.078100634440 + C 0.010770564076 0.667652657726 0.662569853601 + C 0.924332074883 0.751226909125 0.752617994863 + C 0.001236890763 0.996205760350 0.337204027683 + C 0.921221491185 0.084527466629 0.418149860626 + C 0.004221571951 0.659994099599 0.004322570795 + C 0.921311233874 0.748532250805 0.082022005424 + C 0.004173615650 0.008617994164 0.660653207134 + C 0.910927784957 0.069995680264 0.756080126113 + C 0.996392754347 0.337089550005 0.331526703851 + C 0.917156117135 0.412303886973 0.423142837720 + C 0.327956835214 0.329637710752 0.000428793500 + C 0.241609788554 0.414314167397 0.085559281927 + C 0.338859111768 0.663403647461 0.673559493665 + C 0.252970099923 0.752076238536 0.758895612614 + C 0.340357894925 0.005367344132 0.346290915904 + C 0.250558024348 0.082493115473 0.419842154254 + C 0.333138402432 0.662609747019 0.007235809658 + C 0.253843198348 0.757136833833 0.088330674058 + C 0.330424231122 0.996600742887 0.661330354890 + C 0.251068360336 0.092100764897 0.741993731160 + C 0.330025788867 0.332573851719 0.336996113398 + C 0.248570613822 0.418682860310 0.406296573035 + C 0.334697607102 0.004773943775 0.001081725569 + C 0.250750265674 0.091550861700 0.083601780159 + C 0.326960715042 0.326991196148 0.667608104142 + C 0.241122429690 0.404769468878 0.752715962625 + C 0.334156616267 0.668618941414 0.331281508444 + C 0.243575639900 0.750240708322 0.412867205777 + C 0.668814935538 0.664101390756 0.000462248067 + C 0.581760227122 0.750061063533 0.082318099469 + C 0.659502555129 0.003511993597 0.665413544481 + C 0.580069103722 0.083928944496 0.741834960464 + C 0.662280231551 0.330663102918 0.336597474358 + C 0.584808804998 0.422520920550 0.413648154292 + C 0.671859693196 0.004725950017 0.001059314730 + C 0.578937664915 0.079627927019 0.078822066617 + C 0.665059420231 0.335007908797 0.655542742007 + C 0.579403107789 0.415261380672 0.746698149742 + C 0.664091058351 0.669648357057 0.338574975978 + C 0.584114477502 0.755999937143 0.418879335651 + C 0.666596794468 0.330410528520 0.995238673960 + C 0.593003122452 0.412506574609 0.092063954646 + C 0.672461172168 0.664415175605 0.665949032000 + C 0.585404303993 0.744115254044 0.754522039384 + C 0.668669784008 0.999756939915 0.332499502843 + C 0.577238828587 0.082529045095 0.418065877015 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..95a779d78e3a7cb8d347b452b988c21d2fcf4af6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-139' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..56badfe0e856fea1297bd49021c0963185e451f2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-139/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-139' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998956553975 0.001242232024 0.001189451627 + C 0.922828024273 0.084049558244 0.081388877050 + C 0.994938823850 0.325422231090 0.663811714425 + C 0.915461311344 0.421433678110 0.743813807262 + C 0.994926254285 0.672888406346 0.324326472976 + C 0.919757536862 0.745607491482 0.417639137365 + C 0.995767298785 0.334795992700 0.997334786431 + C 0.920899178885 0.425679580130 0.078100634440 + C 0.010770564076 0.667652657726 0.662569853601 + C 0.924332074883 0.751226909125 0.752617994863 + C 0.001236890763 0.996205760350 0.337204027683 + C 0.921221491185 0.084527466629 0.418149860626 + C 0.004221571951 0.659994099599 0.004322570795 + C 0.921311233874 0.748532250805 0.082022005424 + C 0.004173615650 0.008617994164 0.660653207134 + C 0.910927784957 0.069995680264 0.756080126113 + C 0.996392754347 0.337089550005 0.331526703851 + C 0.917156117135 0.412303886973 0.423142837720 + C 0.327956835214 0.329637710752 0.000428793500 + C 0.241609788554 0.414314167397 0.085559281927 + C 0.338859111768 0.663403647461 0.673559493665 + C 0.252970099923 0.752076238536 0.758895612614 + C 0.340357894925 0.005367344132 0.346290915904 + C 0.250558024348 0.082493115473 0.419842154254 + C 0.333138402432 0.662609747019 0.007235809658 + C 0.253843198348 0.757136833833 0.088330674058 + C 0.330424231122 0.996600742887 0.661330354890 + C 0.251068360336 0.092100764897 0.741993731160 + C 0.330025788867 0.332573851719 0.336996113398 + C 0.248570613822 0.418682860310 0.406296573035 + C 0.334697607102 0.004773943775 0.001081725569 + C 0.250750265674 0.091550861700 0.083601780159 + C 0.326960715042 0.326991196148 0.667608104142 + C 0.241122429690 0.404769468878 0.752715962625 + C 0.334156616267 0.668618941414 0.331281508444 + C 0.243575639900 0.750240708322 0.412867205777 + C 0.668814935538 0.664101390756 0.000462248067 + C 0.581760227122 0.750061063533 0.082318099469 + C 0.659502555129 0.003511993597 0.665413544481 + C 0.580069103722 0.083928944496 0.741834960464 + C 0.662280231551 0.330663102918 0.336597474358 + C 0.584808804998 0.422520920550 0.413648154292 + C 0.671859693196 0.004725950017 0.001059314730 + C 0.578937664915 0.079627927019 0.078822066617 + C 0.665059420231 0.335007908797 0.655542742007 + C 0.579403107789 0.415261380672 0.746698149742 + C 0.664091058351 0.669648357057 0.338574975978 + C 0.584114477502 0.755999937143 0.418879335651 + C 0.666596794468 0.330410528520 0.995238673960 + C 0.593003122452 0.412506574609 0.092063954646 + C 0.672461172168 0.664415175605 0.665949032000 + C 0.585404303993 0.744115254044 0.754522039384 + C 0.668669784008 0.999756939915 0.332499502843 + C 0.577238828587 0.082529045095 0.418065877015 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/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/zg_train_a2_zgline/disp-140/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..7abfe91df0fb16d1fe36d721463022f2300e1918 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 140, + "prefix": "diamond-zg-A2-140", + "scale_from_sc3_zg": -1.1, + "noise_rms_ang": 0.006, + "actual_rms_ang": 0.07378907690605395, + "max_atom_disp_ang": 0.1346658225832588, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "lattice_ang": 3.547329, + "seed": 2042, + "clean_axis": "zg_displacement_line" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..60994d20aad15b7065e41d444ddc4711cd084259 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a2_zgline", + "frame_id": "disp-140", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A2_zgline/data/disp-140" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..b43a3b5fa3ca11791195e37a41b9fff2cc29d21e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A2-140' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000151503773 0.002369729412 0.002110571212 + C 0.923947869829 0.083821877902 0.081007619693 + C 0.993275348825 0.323721444260 0.662078678327 + C 0.915564267607 0.423027477913 0.742437052329 + C 0.993315500978 0.676064776325 0.320286779408 + C 0.920118478905 0.743218578135 0.419086020636 + C 0.993946897295 0.334765323200 0.997531830468 + C 0.922245327445 0.428944005511 0.075797317157 + C 0.014871292260 0.669637777823 0.659746905664 + C 0.925749464959 0.751612534064 0.751510966592 + C 0.002147518290 0.995734203280 0.338748418331 + C 0.921554779425 0.085265395005 0.418984281470 + C 0.005173360044 0.655880049536 0.007068021069 + C 0.922895205434 0.748381592669 0.080558285794 + C 0.005719091972 0.009918962831 0.659729413103 + C 0.910293038751 0.064029928892 0.759756844143 + C 0.995471960750 0.340292806766 0.330497099442 + C 0.917119891377 0.411884708436 0.425016522437 + C 0.324833606543 0.327080068728 0.001240521039 + C 0.237434830092 0.413613767904 0.086312374297 + C 0.341098183470 0.662595567491 0.676958595466 + C 0.254917605489 0.752068604039 0.763555779028 + C 0.344715931100 0.007086504093 0.350506477300 + C 0.252298811726 0.082971156106 0.421555871235 + C 0.331894680826 0.660177860594 0.010288152493 + C 0.254274394157 0.759310112285 0.090126535364 + C 0.329180845395 0.995213631746 0.659760886357 + C 0.250418124520 0.094311451099 0.738120461951 + C 0.328446085815 0.332307198348 0.336949199954 + C 0.246409596295 0.417746274248 0.402553195803 + C 0.335932276932 0.008598219417 0.000023499128 + C 0.251324791390 0.094332278699 0.082928170330 + C 0.325001906108 0.325992065902 0.667377565862 + C 0.237558235286 0.400115831795 0.752654014387 + C 0.333511187662 0.668317261830 0.329886888526 + C 0.240984012992 0.750330879635 0.413079818264 + C 0.669136055317 0.661591894322 0.001965582517 + C 0.580843268249 0.747061039685 0.082093780512 + C 0.657869733537 0.006749388148 0.662387884001 + C 0.580153993094 0.084104107333 0.739217025470 + C 0.661600317251 0.329890625025 0.338864069241 + C 0.585023692495 0.424789010236 0.412765621733 + C 0.674854881040 0.007340856132 0.000934620730 + C 0.578922610014 0.077793699390 0.078290130528 + C 0.665309824967 0.336684707433 0.653009800829 + C 0.576679462834 0.414432487773 0.745249298002 + C 0.663289709649 0.670945474616 0.340306467004 + C 0.584860062359 0.758611062982 0.419372307813 + C 0.666738266675 0.328466029600 0.993907288095 + C 0.597242352354 0.411437955779 0.095130585779 + C 0.674131674790 0.664167833837 0.665257161740 + C 0.585829992721 0.742278669679 0.756558164736 + C 0.669255550585 0.999017002412 0.330627000100 + C 0.574462638484 0.083898214458 0.418232586976 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2476d604a05cbb2add08ef413bc6c1d9a27a7dba --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A2-140' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2a50f711ed19b038039bccc7b996f932481d07d0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a2_zgline/disp-140/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A2-140' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000151503773 0.002369729412 0.002110571212 + C 0.923947869829 0.083821877902 0.081007619693 + C 0.993275348825 0.323721444260 0.662078678327 + C 0.915564267607 0.423027477913 0.742437052329 + C 0.993315500978 0.676064776325 0.320286779408 + C 0.920118478905 0.743218578135 0.419086020636 + C 0.993946897295 0.334765323200 0.997531830468 + C 0.922245327445 0.428944005511 0.075797317157 + C 0.014871292260 0.669637777823 0.659746905664 + C 0.925749464959 0.751612534064 0.751510966592 + C 0.002147518290 0.995734203280 0.338748418331 + C 0.921554779425 0.085265395005 0.418984281470 + C 0.005173360044 0.655880049536 0.007068021069 + C 0.922895205434 0.748381592669 0.080558285794 + C 0.005719091972 0.009918962831 0.659729413103 + C 0.910293038751 0.064029928892 0.759756844143 + C 0.995471960750 0.340292806766 0.330497099442 + C 0.917119891377 0.411884708436 0.425016522437 + C 0.324833606543 0.327080068728 0.001240521039 + C 0.237434830092 0.413613767904 0.086312374297 + C 0.341098183470 0.662595567491 0.676958595466 + C 0.254917605489 0.752068604039 0.763555779028 + C 0.344715931100 0.007086504093 0.350506477300 + C 0.252298811726 0.082971156106 0.421555871235 + C 0.331894680826 0.660177860594 0.010288152493 + C 0.254274394157 0.759310112285 0.090126535364 + C 0.329180845395 0.995213631746 0.659760886357 + C 0.250418124520 0.094311451099 0.738120461951 + C 0.328446085815 0.332307198348 0.336949199954 + C 0.246409596295 0.417746274248 0.402553195803 + C 0.335932276932 0.008598219417 0.000023499128 + C 0.251324791390 0.094332278699 0.082928170330 + C 0.325001906108 0.325992065902 0.667377565862 + C 0.237558235286 0.400115831795 0.752654014387 + C 0.333511187662 0.668317261830 0.329886888526 + C 0.240984012992 0.750330879635 0.413079818264 + C 0.669136055317 0.661591894322 0.001965582517 + C 0.580843268249 0.747061039685 0.082093780512 + C 0.657869733537 0.006749388148 0.662387884001 + C 0.580153993094 0.084104107333 0.739217025470 + C 0.661600317251 0.329890625025 0.338864069241 + C 0.585023692495 0.424789010236 0.412765621733 + C 0.674854881040 0.007340856132 0.000934620730 + C 0.578922610014 0.077793699390 0.078290130528 + C 0.665309824967 0.336684707433 0.653009800829 + C 0.576679462834 0.414432487773 0.745249298002 + C 0.663289709649 0.670945474616 0.340306467004 + C 0.584860062359 0.758611062982 0.419372307813 + C 0.666738266675 0.328466029600 0.993907288095 + C 0.597242352354 0.411437955779 0.095130585779 + C 0.674131674790 0.664167833837 0.665257161740 + C 0.585829992721 0.742278669679 0.756558164736 + C 0.669255550585 0.999017002412 0.330627000100 + C 0.574462638484 0.083898214458 0.418232586976 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/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/zg_train_a7_physical_fd/disp-201/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..644f62b2ddd8857d11e668744f243a61f3423ba4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 201, + "prefix": "diamond-zg-A7-sc3-201", + "cell": "sc3", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": -0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..964ef867efa18d84758dc1863b145f167a1b29e1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-201", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-201" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0a667f9e98c449565aaef3c88c3604986538f238 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-201' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999955602487 0.000276649666 0.000347973595 + C 0.917735790919 0.083362623709 0.083116875922 + C 0.998994583118 0.331970973715 0.666112167951 + C 0.916508093571 0.417520725606 0.748987498580 + C 0.999115446685 0.667915127965 0.331713035230 + C 0.917235127232 0.749144929880 0.416935194449 + C 0.999208262708 0.333606357610 0.999602516573 + C 0.917336838943 0.418341136868 0.082200498250 + C 0.002011915852 0.666934521653 0.665737107287 + C 0.917979473939 0.750287424920 0.750250127612 + C 0.000209037824 0.999424253554 0.333899688632 + C 0.917347836869 0.083485650748 0.416918515829 + C 0.000713846264 0.665230752183 0.000925915964 + C 0.917443667986 0.749609074177 0.083060642676 + C 0.000776626012 0.001440747926 0.665670625972 + C 0.915709047258 0.080750837565 0.751160424130 + C 0.999281777377 0.334259999861 0.332883948435 + C 0.916809248567 0.416020246689 0.417874184041 + C 0.332253515639 0.332578750814 0.000111872666 + C 0.248396119126 0.416291358384 0.083653445515 + C 0.334477947022 0.666173295345 0.667994959156 + C 0.250617673668 0.750368977287 0.751789004881 + C 0.334944522813 0.001122766595 0.335602114761 + C 0.250229033146 0.083261447619 0.417240505678 + C 0.333237146927 0.665870321400 0.001336173900 + C 0.250642442691 0.751255805397 0.084302712843 + C 0.332758366382 0.999363271672 0.665802161073 + C 0.250003952447 0.084970949127 0.748328998349 + C 0.332747314390 0.333168608692 0.333947122420 + C 0.249549285419 0.416830630584 0.414795562613 + C 0.333612429795 0.001019067798 0.000061646787 + C 0.250235019291 0.084895774185 0.083386832283 + C 0.332151265873 0.332153238553 0.666885821216 + C 0.248310843970 0.414457034122 0.750318893505 + C 0.333397628787 0.666951524092 0.332922752123 + C 0.248783268311 0.750033552203 0.416152932448 + C 0.667043668470 0.666115824730 0.000228865591 + C 0.583002754992 0.749734072236 0.083089844342 + C 0.665364150250 0.000702144078 0.666297842160 + C 0.582886502466 0.083433341271 0.748527289814 + C 0.666025125360 0.332940968365 0.334023947374 + C 0.583593811729 0.417684493156 0.416229799566 + C 0.667815111083 0.001053048923 0.000176154152 + C 0.582606235590 0.082537883061 0.082579272242 + C 0.666491405020 0.333839980287 0.664719473932 + C 0.582537585928 0.416361622500 0.749466712709 + C 0.666205014545 0.667240505958 0.334238801087 + C 0.583531909551 0.751155370926 0.417044763019 + C 0.666628577149 0.332653953865 0.999235388056 + C 0.585237275908 0.415971712987 0.084980430099 + C 0.667644253960 0.666167876586 0.666457245328 + C 0.583643022302 0.748897815468 0.750805352371 + C 0.666935506487 0.999825433610 0.333064641264 + C 0.582088080038 0.083335508592 0.416803733416 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..b3638b11dc7447097e37822dd827c42a8d4c92dd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-201' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2af2edfc5f37289f3b24a334565c4b6dc15d7100 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-201/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-201' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999955602487 0.000276649666 0.000347973595 + C 0.917735790919 0.083362623709 0.083116875922 + C 0.998994583118 0.331970973715 0.666112167951 + C 0.916508093571 0.417520725606 0.748987498580 + C 0.999115446685 0.667915127965 0.331713035230 + C 0.917235127232 0.749144929880 0.416935194449 + C 0.999208262708 0.333606357610 0.999602516573 + C 0.917336838943 0.418341136868 0.082200498250 + C 0.002011915852 0.666934521653 0.665737107287 + C 0.917979473939 0.750287424920 0.750250127612 + C 0.000209037824 0.999424253554 0.333899688632 + C 0.917347836869 0.083485650748 0.416918515829 + C 0.000713846264 0.665230752183 0.000925915964 + C 0.917443667986 0.749609074177 0.083060642676 + C 0.000776626012 0.001440747926 0.665670625972 + C 0.915709047258 0.080750837565 0.751160424130 + C 0.999281777377 0.334259999861 0.332883948435 + C 0.916809248567 0.416020246689 0.417874184041 + C 0.332253515639 0.332578750814 0.000111872666 + C 0.248396119126 0.416291358384 0.083653445515 + C 0.334477947022 0.666173295345 0.667994959156 + C 0.250617673668 0.750368977287 0.751789004881 + C 0.334944522813 0.001122766595 0.335602114761 + C 0.250229033146 0.083261447619 0.417240505678 + C 0.333237146927 0.665870321400 0.001336173900 + C 0.250642442691 0.751255805397 0.084302712843 + C 0.332758366382 0.999363271672 0.665802161073 + C 0.250003952447 0.084970949127 0.748328998349 + C 0.332747314390 0.333168608692 0.333947122420 + C 0.249549285419 0.416830630584 0.414795562613 + C 0.333612429795 0.001019067798 0.000061646787 + C 0.250235019291 0.084895774185 0.083386832283 + C 0.332151265873 0.332153238553 0.666885821216 + C 0.248310843970 0.414457034122 0.750318893505 + C 0.333397628787 0.666951524092 0.332922752123 + C 0.248783268311 0.750033552203 0.416152932448 + C 0.667043668470 0.666115824730 0.000228865591 + C 0.583002754992 0.749734072236 0.083089844342 + C 0.665364150250 0.000702144078 0.666297842160 + C 0.582886502466 0.083433341271 0.748527289814 + C 0.666025125360 0.332940968365 0.334023947374 + C 0.583593811729 0.417684493156 0.416229799566 + C 0.667815111083 0.001053048923 0.000176154152 + C 0.582606235590 0.082537883061 0.082579272242 + C 0.666491405020 0.333839980287 0.664719473932 + C 0.582537585928 0.416361622500 0.749466712709 + C 0.666205014545 0.667240505958 0.334238801087 + C 0.583531909551 0.751155370926 0.417044763019 + C 0.666628577149 0.332653953865 0.999235388056 + C 0.585237275908 0.415971712987 0.084980430099 + C 0.667644253960 0.666167876586 0.666457245328 + C 0.583643022302 0.748897815468 0.750805352371 + C 0.666935506487 0.999825433610 0.333064641264 + C 0.582088080038 0.083335508592 0.416803733416 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-202/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/zg_train_a7_physical_fd/disp-203/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-203/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/zg_train_a7_physical_fd/disp-204/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-204/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/zg_train_a7_physical_fd/disp-205/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-205/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/zg_train_a7_physical_fd/disp-206/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/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/zg_train_a7_physical_fd/disp-206/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..36462c5e6eabfa40a73bbc9f2a8827ca0d99df36 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 206, + "prefix": "diamond-zg-A7-sc3-206", + "cell": "sc3", + "center": "equil", + "direction": "transverse_00", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..11714ecbd3ae0c61a1325dde3e95a3e50f1bc137 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-206", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-206" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..1c3c440e2f9ffc27cfdac2a81fe301c02ff80079 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-206' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997782578700 0.998529110826 0.999675684760 + C 0.916738372201 0.082733446624 0.080896495300 + C 0.998564771980 0.335238457115 0.663678653813 + C 0.916554840387 0.415908397576 0.751446701820 + C 0.000919517429 0.666201568922 0.334555366506 + C 0.916464569083 0.751061599680 0.416329204738 + C 0.998431134658 0.333956470133 0.999895358105 + C 0.916812673419 0.416533475450 0.085710220825 + C 0.001272759682 0.667046073822 0.666750420592 + C 0.917188427868 0.751257014867 0.750971555243 + C 0.999270589920 0.998875021186 0.333190242219 + C 0.914180389545 0.083117562680 0.416519001598 + C 0.997837372356 0.665336149329 0.998699968834 + C 0.915901472856 0.750350732994 0.082580149824 + C 0.001222074574 0.998868160762 0.666626016801 + C 0.916131101937 0.082330431386 0.748312087387 + C 0.998091268171 0.334789847497 0.331716359165 + C 0.918145314231 0.420876534318 0.415918084222 + C 0.333608283252 0.335649107256 0.999718930933 + C 0.249140565565 0.416299634324 0.083677668719 + C 0.334618275788 0.665877090492 0.668059716351 + C 0.246641587687 0.748910683614 0.749233651031 + C 0.333828763351 0.998659917196 0.335602412706 + C 0.250321324884 0.080605102882 0.419093199493 + C 0.331275721101 0.666263896897 0.998196862172 + C 0.249252207127 0.747289393526 0.085426409407 + C 0.334055389576 0.001512103020 0.667776869220 + C 0.248442785318 0.083176878001 0.747987370049 + C 0.330116606585 0.332875521654 0.330033505302 + C 0.251834874174 0.416359817616 0.417393267281 + C 0.335378175746 0.000995248575 0.001660886907 + C 0.248804789566 0.082190122073 0.084337183424 + C 0.330705872056 0.332302912752 0.665379015895 + C 0.252016174371 0.416996687972 0.750158227129 + C 0.334897649496 0.667694067315 0.334429644895 + C 0.251006818406 0.750818708831 0.416641017715 + C 0.667954798659 0.668559828464 0.000360679715 + C 0.582531037124 0.751067273718 0.081693035779 + C 0.666686943711 0.999597433078 0.666195528959 + C 0.583702134730 0.083545685187 0.750966183759 + C 0.665561460610 0.334808060368 0.331661847616 + C 0.584668128621 0.414829582928 0.417401357879 + C 0.667033400434 0.999403533164 0.000750379458 + C 0.584741060100 0.085915918724 0.081305884930 + C 0.670498629963 0.333822166138 0.667266642696 + C 0.583142353909 0.416347779141 0.749062491753 + C 0.667439663484 0.666877215203 0.333723560004 + C 0.585065969103 0.748990442221 0.416959997421 + C 0.666823900793 0.333396895476 0.998850741185 + C 0.584730119942 0.418448104635 0.083118683689 + C 0.667436088195 0.663537051793 0.669006516435 + C 0.581713872231 0.750971678939 0.749515517839 + C 0.668090578591 0.999721966149 0.335950767604 + C 0.584724756884 0.082672400269 0.417932782762 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e494c8e135faddb5b2329d99fceb873d52e779c0 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-206' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0977c1fb171295a2d666ffebe22e38792d742f81 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-206/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-206' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997782578700 0.998529110826 0.999675684760 + C 0.916738372201 0.082733446624 0.080896495300 + C 0.998564771980 0.335238457115 0.663678653813 + C 0.916554840387 0.415908397576 0.751446701820 + C 0.000919517429 0.666201568922 0.334555366506 + C 0.916464569083 0.751061599680 0.416329204738 + C 0.998431134658 0.333956470133 0.999895358105 + C 0.916812673419 0.416533475450 0.085710220825 + C 0.001272759682 0.667046073822 0.666750420592 + C 0.917188427868 0.751257014867 0.750971555243 + C 0.999270589920 0.998875021186 0.333190242219 + C 0.914180389545 0.083117562680 0.416519001598 + C 0.997837372356 0.665336149329 0.998699968834 + C 0.915901472856 0.750350732994 0.082580149824 + C 0.001222074574 0.998868160762 0.666626016801 + C 0.916131101937 0.082330431386 0.748312087387 + C 0.998091268171 0.334789847497 0.331716359165 + C 0.918145314231 0.420876534318 0.415918084222 + C 0.333608283252 0.335649107256 0.999718930933 + C 0.249140565565 0.416299634324 0.083677668719 + C 0.334618275788 0.665877090492 0.668059716351 + C 0.246641587687 0.748910683614 0.749233651031 + C 0.333828763351 0.998659917196 0.335602412706 + C 0.250321324884 0.080605102882 0.419093199493 + C 0.331275721101 0.666263896897 0.998196862172 + C 0.249252207127 0.747289393526 0.085426409407 + C 0.334055389576 0.001512103020 0.667776869220 + C 0.248442785318 0.083176878001 0.747987370049 + C 0.330116606585 0.332875521654 0.330033505302 + C 0.251834874174 0.416359817616 0.417393267281 + C 0.335378175746 0.000995248575 0.001660886907 + C 0.248804789566 0.082190122073 0.084337183424 + C 0.330705872056 0.332302912752 0.665379015895 + C 0.252016174371 0.416996687972 0.750158227129 + C 0.334897649496 0.667694067315 0.334429644895 + C 0.251006818406 0.750818708831 0.416641017715 + C 0.667954798659 0.668559828464 0.000360679715 + C 0.582531037124 0.751067273718 0.081693035779 + C 0.666686943711 0.999597433078 0.666195528959 + C 0.583702134730 0.083545685187 0.750966183759 + C 0.665561460610 0.334808060368 0.331661847616 + C 0.584668128621 0.414829582928 0.417401357879 + C 0.667033400434 0.999403533164 0.000750379458 + C 0.584741060100 0.085915918724 0.081305884930 + C 0.670498629963 0.333822166138 0.667266642696 + C 0.583142353909 0.416347779141 0.749062491753 + C 0.667439663484 0.666877215203 0.333723560004 + C 0.585065969103 0.748990442221 0.416959997421 + C 0.666823900793 0.333396895476 0.998850741185 + C 0.584730119942 0.418448104635 0.083118683689 + C 0.667436088195 0.663537051793 0.669006516435 + C 0.581713872231 0.750971678939 0.749515517839 + C 0.668090578591 0.999721966149 0.335950767604 + C 0.584724756884 0.082672400269 0.417932782762 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/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/zg_train_a7_physical_fd/disp-207/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..a824aa246cd41d1e1a435e70addf21ff0d8b1529 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 207, + "prefix": "diamond-zg-A7-sc3-207", + "cell": "sc3", + "center": "equil", + "direction": "transverse_01", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e0a42ac19c8f200b6621e68030771f69fe9a1781 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-207", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-207" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..83ed40b2d896d91a045fefbc009c8c65edff8501 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-207' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004390147706 0.001916927726 0.000769659103 + C 0.914237511927 0.081293608403 0.082400584884 + C 0.998664668505 0.332507074067 0.665872933811 + C 0.916843696388 0.418000025897 0.750100366527 + C 0.998291785838 0.666487271160 0.334252179614 + C 0.914462008411 0.751222749827 0.416171899085 + C 0.999240162585 0.334614448142 0.997939565297 + C 0.913538684619 0.414466874430 0.080803817342 + C 0.998287727738 0.665957601771 0.664919284740 + C 0.917452345195 0.748839518333 0.750586828559 + C 0.999565112202 0.001024988043 0.331802824512 + C 0.919140664684 0.085955527564 0.414702464900 + C 0.001567065413 0.668892286574 0.997727707153 + C 0.916840997571 0.749428292606 0.083304285162 + C 0.001033468873 0.999988187526 0.667196024804 + C 0.917304968819 0.081003424762 0.752092457604 + C 0.001064256361 0.334160283286 0.334397688046 + C 0.916149218388 0.419591962592 0.414644341586 + C 0.332448822983 0.335054566176 0.998218251075 + C 0.248263665019 0.416754360601 0.081654118934 + C 0.333750054701 0.666026630184 0.667853030345 + C 0.248333053980 0.748744259816 0.750173617529 + C 0.334050122207 0.002853084996 0.333394770330 + C 0.252490371315 0.084579277416 0.418229961780 + C 0.333238161662 0.664233487182 0.002103363497 + C 0.251023057011 0.750789440377 0.082427128339 + C 0.336035701014 0.003096058965 0.667313689158 + C 0.249503039509 0.081878155651 0.750083848421 + C 0.332071275519 0.331957993573 0.332545465673 + C 0.249710542689 0.417005678314 0.416002124897 + C 0.334225071983 0.001488336172 0.999827440263 + C 0.251520817294 0.082356957748 0.085336018492 + C 0.332499330432 0.332255922239 0.665908229861 + C 0.251864606017 0.416567871900 0.751585181363 + C 0.333871446974 0.665642454688 0.335366450126 + C 0.249187248034 0.751236803220 0.414463521244 + C 0.667577678907 0.667356716621 0.001223737024 + C 0.584716582560 0.752506531380 0.082623741463 + C 0.666580170177 0.001251927063 0.665921528349 + C 0.582909615061 0.084556733791 0.749878191826 + C 0.666047650371 0.332651501346 0.330693202994 + C 0.582928522906 0.415632048949 0.416431452972 + C 0.663245330090 0.998145730590 0.999546821518 + C 0.583745348182 0.080460954709 0.084385171009 + C 0.666871243459 0.332861503243 0.667636350381 + C 0.583565583464 0.415821419856 0.752637148017 + C 0.668173385659 0.667369976858 0.333067922118 + C 0.583160664322 0.748977660959 0.418612921199 + C 0.668391291617 0.333058329191 0.002099635182 + C 0.583407208914 0.415829795463 0.084008944486 + C 0.664482293695 0.663622659188 0.666858279444 + C 0.581957933016 0.750973316581 0.749914748253 + C 0.667647802354 0.999082766548 0.335457259452 + C 0.582430805815 0.081968000498 0.416831830126 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..63acbb3f1f5f677528b7833c4ea43f2f8bc08ad1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-207' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..09b388d9c2e6e73e375ad06e5914aef5cc6101e1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-207/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-207' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004390147706 0.001916927726 0.000769659103 + C 0.914237511927 0.081293608403 0.082400584884 + C 0.998664668505 0.332507074067 0.665872933811 + C 0.916843696388 0.418000025897 0.750100366527 + C 0.998291785838 0.666487271160 0.334252179614 + C 0.914462008411 0.751222749827 0.416171899085 + C 0.999240162585 0.334614448142 0.997939565297 + C 0.913538684619 0.414466874430 0.080803817342 + C 0.998287727738 0.665957601771 0.664919284740 + C 0.917452345195 0.748839518333 0.750586828559 + C 0.999565112202 0.001024988043 0.331802824512 + C 0.919140664684 0.085955527564 0.414702464900 + C 0.001567065413 0.668892286574 0.997727707153 + C 0.916840997571 0.749428292606 0.083304285162 + C 0.001033468873 0.999988187526 0.667196024804 + C 0.917304968819 0.081003424762 0.752092457604 + C 0.001064256361 0.334160283286 0.334397688046 + C 0.916149218388 0.419591962592 0.414644341586 + C 0.332448822983 0.335054566176 0.998218251075 + C 0.248263665019 0.416754360601 0.081654118934 + C 0.333750054701 0.666026630184 0.667853030345 + C 0.248333053980 0.748744259816 0.750173617529 + C 0.334050122207 0.002853084996 0.333394770330 + C 0.252490371315 0.084579277416 0.418229961780 + C 0.333238161662 0.664233487182 0.002103363497 + C 0.251023057011 0.750789440377 0.082427128339 + C 0.336035701014 0.003096058965 0.667313689158 + C 0.249503039509 0.081878155651 0.750083848421 + C 0.332071275519 0.331957993573 0.332545465673 + C 0.249710542689 0.417005678314 0.416002124897 + C 0.334225071983 0.001488336172 0.999827440263 + C 0.251520817294 0.082356957748 0.085336018492 + C 0.332499330432 0.332255922239 0.665908229861 + C 0.251864606017 0.416567871900 0.751585181363 + C 0.333871446974 0.665642454688 0.335366450126 + C 0.249187248034 0.751236803220 0.414463521244 + C 0.667577678907 0.667356716621 0.001223737024 + C 0.584716582560 0.752506531380 0.082623741463 + C 0.666580170177 0.001251927063 0.665921528349 + C 0.582909615061 0.084556733791 0.749878191826 + C 0.666047650371 0.332651501346 0.330693202994 + C 0.582928522906 0.415632048949 0.416431452972 + C 0.663245330090 0.998145730590 0.999546821518 + C 0.583745348182 0.080460954709 0.084385171009 + C 0.666871243459 0.332861503243 0.667636350381 + C 0.583565583464 0.415821419856 0.752637148017 + C 0.668173385659 0.667369976858 0.333067922118 + C 0.583160664322 0.748977660959 0.418612921199 + C 0.668391291617 0.333058329191 0.002099635182 + C 0.583407208914 0.415829795463 0.084008944486 + C 0.664482293695 0.663622659188 0.666858279444 + C 0.581957933016 0.750973316581 0.749914748253 + C 0.667647802354 0.999082766548 0.335457259452 + C 0.582430805815 0.081968000498 0.416831830126 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-208/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/zg_train_a7_physical_fd/disp-209/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-209/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/zg_train_a7_physical_fd/disp-210/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-210/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/zg_train_a7_physical_fd/disp-211/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/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/zg_train_a7_physical_fd/disp-211/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..5ff5cafe23894d901eaee635c747d7ca19a2cf0a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 211, + "prefix": "diamond-zg-A7-sc3-211", + "cell": "sc3", + "center": "equil", + "direction": "transverse_03", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..55800e7d40a559fa31ad35cfcb5da5e75cf6047e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-211", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-211" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..2f099f4275cc31a91c2d422b592aa881aaafc82d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-211' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000471473096 0.001013632959 0.998211535149 + C 0.916833399366 0.084334967117 0.082186539224 + C 0.997722444922 0.331678900163 0.664704603694 + C 0.914534839295 0.416007480830 0.748653088194 + C 0.002515906694 0.668131157591 0.333217372173 + C 0.919700184117 0.752325433260 0.417483663933 + C 0.998234063289 0.331917816355 0.999978067736 + C 0.915750765460 0.415499325582 0.082910760875 + C 0.001223399660 0.667218815794 0.666864922899 + C 0.916076494913 0.749003511157 0.750450510870 + C 0.998151747046 0.002250266060 0.331115272633 + C 0.917437087246 0.083250138476 0.415700229900 + C 0.998588469103 0.667158303498 0.998988490949 + C 0.918083377376 0.750423474484 0.082296252119 + C 0.000471613121 0.001880659538 0.666941963879 + C 0.918270795087 0.083227533435 0.751150655371 + C 0.001389108900 0.331662908030 0.334345532879 + C 0.916324512767 0.414336532991 0.420337640008 + C 0.332395484107 0.331162043611 0.999925428442 + C 0.251852457522 0.417770657947 0.082980143942 + C 0.333378318861 0.668227137609 0.665566928289 + C 0.251744035588 0.749117386490 0.751575577592 + C 0.334968557993 0.999710442978 0.332474552510 + C 0.247691587237 0.083571185794 0.416799249759 + C 0.334118467147 0.667602440633 0.001148519228 + C 0.250503578467 0.750556876942 0.081792012563 + C 0.334257614461 0.000331226115 0.667091082676 + C 0.248821476852 0.083238808913 0.750515109547 + C 0.333294978229 0.331726297950 0.334257543229 + C 0.250371602773 0.416805798738 0.416604754424 + C 0.332384412888 0.000969906681 0.999767985728 + C 0.249533809616 0.084615051902 0.080519640584 + C 0.333799664208 0.334266128965 0.667862150615 + C 0.250163531780 0.418231315053 0.749880224912 + C 0.329308422276 0.664185703098 0.332400057467 + C 0.248877827451 0.749074035109 0.417490648438 + C 0.667355637201 0.666444835697 0.999773010495 + C 0.584465210302 0.749059001824 0.087110166270 + C 0.665722432736 0.996586795654 0.668875894475 + C 0.581137648536 0.083223334601 0.749078282370 + C 0.668512333477 0.333652969005 0.335288387345 + C 0.581887918907 0.416804413820 0.415632711735 + C 0.665956959213 0.998547812895 0.001589928476 + C 0.580794715027 0.082197830226 0.082856323793 + C 0.665090972805 0.331438277915 0.666302226555 + C 0.584354046063 0.416892125180 0.749966398662 + C 0.669090113352 0.668362505571 0.333225734786 + C 0.583758154331 0.748067618396 0.417321192579 + C 0.664937005655 0.332147094365 0.000233468915 + C 0.586247598701 0.417851055371 0.084505373730 + C 0.668583614661 0.670291844654 0.665614236077 + C 0.583090106165 0.752490216437 0.749436468921 + C 0.669073862765 0.999381247050 0.334273362881 + C 0.580696151323 0.084077684255 0.414728129371 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8db5e162a0e6f83c2ef64d22771409811bf67913 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-211' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..cc9d3a52127323f3a071252173ab93b3d825c43c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-211/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-211' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000471473096 0.001013632959 0.998211535149 + C 0.916833399366 0.084334967117 0.082186539224 + C 0.997722444922 0.331678900163 0.664704603694 + C 0.914534839295 0.416007480830 0.748653088194 + C 0.002515906694 0.668131157591 0.333217372173 + C 0.919700184117 0.752325433260 0.417483663933 + C 0.998234063289 0.331917816355 0.999978067736 + C 0.915750765460 0.415499325582 0.082910760875 + C 0.001223399660 0.667218815794 0.666864922899 + C 0.916076494913 0.749003511157 0.750450510870 + C 0.998151747046 0.002250266060 0.331115272633 + C 0.917437087246 0.083250138476 0.415700229900 + C 0.998588469103 0.667158303498 0.998988490949 + C 0.918083377376 0.750423474484 0.082296252119 + C 0.000471613121 0.001880659538 0.666941963879 + C 0.918270795087 0.083227533435 0.751150655371 + C 0.001389108900 0.331662908030 0.334345532879 + C 0.916324512767 0.414336532991 0.420337640008 + C 0.332395484107 0.331162043611 0.999925428442 + C 0.251852457522 0.417770657947 0.082980143942 + C 0.333378318861 0.668227137609 0.665566928289 + C 0.251744035588 0.749117386490 0.751575577592 + C 0.334968557993 0.999710442978 0.332474552510 + C 0.247691587237 0.083571185794 0.416799249759 + C 0.334118467147 0.667602440633 0.001148519228 + C 0.250503578467 0.750556876942 0.081792012563 + C 0.334257614461 0.000331226115 0.667091082676 + C 0.248821476852 0.083238808913 0.750515109547 + C 0.333294978229 0.331726297950 0.334257543229 + C 0.250371602773 0.416805798738 0.416604754424 + C 0.332384412888 0.000969906681 0.999767985728 + C 0.249533809616 0.084615051902 0.080519640584 + C 0.333799664208 0.334266128965 0.667862150615 + C 0.250163531780 0.418231315053 0.749880224912 + C 0.329308422276 0.664185703098 0.332400057467 + C 0.248877827451 0.749074035109 0.417490648438 + C 0.667355637201 0.666444835697 0.999773010495 + C 0.584465210302 0.749059001824 0.087110166270 + C 0.665722432736 0.996586795654 0.668875894475 + C 0.581137648536 0.083223334601 0.749078282370 + C 0.668512333477 0.333652969005 0.335288387345 + C 0.581887918907 0.416804413820 0.415632711735 + C 0.665956959213 0.998547812895 0.001589928476 + C 0.580794715027 0.082197830226 0.082856323793 + C 0.665090972805 0.331438277915 0.666302226555 + C 0.584354046063 0.416892125180 0.749966398662 + C 0.669090113352 0.668362505571 0.333225734786 + C 0.583758154331 0.748067618396 0.417321192579 + C 0.664937005655 0.332147094365 0.000233468915 + C 0.586247598701 0.417851055371 0.084505373730 + C 0.668583614661 0.670291844654 0.665614236077 + C 0.583090106165 0.752490216437 0.749436468921 + C 0.669073862765 0.999381247050 0.334273362881 + C 0.580696151323 0.084077684255 0.414728129371 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-212/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/zg_train_a7_physical_fd/disp-213/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/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/zg_train_a7_physical_fd/disp-213/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..3457b78f79ac07af91510ba3d9b0c3836f7616b7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 213, + "prefix": "diamond-zg-A7-sc3-213", + "cell": "sc3", + "center": "equil", + "direction": "transverse_04", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..4b56d3416d59864e051eea389a4080318434ffd1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-213", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-213" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..e29f7b4c61300f90804d2148db2e2f25be77b002 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-213' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998269591782 0.000966707114 0.997459254118 + C 0.918169563446 0.083624780436 0.083804473422 + C 0.996772282817 0.331908636683 0.665894198185 + C 0.919361208789 0.419061864673 0.752526502376 + C 0.998880181170 0.665798707733 0.335230018420 + C 0.917963129001 0.750709120291 0.417573500090 + C 0.000058621627 0.332644039415 0.000418494371 + C 0.916358082692 0.415031916815 0.084264062436 + C 0.998059088064 0.664333191816 0.669892512825 + C 0.915538585161 0.750330442574 0.749291616179 + C 0.999184393089 0.001186925198 0.333283346231 + C 0.912757310666 0.081991266159 0.415410847427 + C 0.998750445747 0.663403562009 0.000038031587 + C 0.915421657888 0.747423255635 0.085085616910 + C 0.999085291330 0.001615398309 0.665140768191 + C 0.914350671172 0.079714106882 0.749792791026 + C 0.999415725434 0.332302326092 0.334383385661 + C 0.918233109426 0.416156052643 0.417494981134 + C 0.335166098284 0.333749926751 0.000153564400 + C 0.249438363786 0.417445442885 0.083814491760 + C 0.335253303643 0.668518655218 0.665393902374 + C 0.250583113393 0.750861956237 0.749275440255 + C 0.331714398711 0.998669561220 0.332109010245 + C 0.251544510337 0.084252911511 0.417824983609 + C 0.333903049995 0.665831105668 0.000236157966 + C 0.251551715313 0.750880217557 0.083212085411 + C 0.334562951765 0.999788426644 0.667913115858 + C 0.252198745249 0.084056914083 0.748421830060 + C 0.336291879111 0.334535825067 0.333461557034 + C 0.250561908507 0.417337310359 0.417113028593 + C 0.333854439811 0.998166430492 0.001105086273 + C 0.250209100077 0.084422498399 0.082472395963 + C 0.332705145237 0.332044267162 0.666516612564 + C 0.251542184520 0.415546973950 0.751185045733 + C 0.332196047947 0.664469166453 0.335059520359 + C 0.249650412646 0.750989134661 0.415920931221 + C 0.666662145391 0.668151686115 0.999617967253 + C 0.584108174462 0.750786222685 0.082453291127 + C 0.667743415924 0.000853015084 0.665916295079 + C 0.584111298725 0.086068545427 0.748814974524 + C 0.666661612051 0.333042089240 0.334046050104 + C 0.582724903826 0.416989086055 0.416380854239 + C 0.664202107777 0.999521209156 0.996336652219 + C 0.581699645662 0.081153327068 0.083360763124 + C 0.664091536511 0.332722680125 0.664438092781 + C 0.585101643744 0.417809157277 0.752196596685 + C 0.668113425991 0.669929722565 0.333273243076 + C 0.583398583756 0.750965917231 0.416548593173 + C 0.667247300858 0.336525887067 0.998342955602 + C 0.585132243887 0.416033753575 0.082730698707 + C 0.667353364481 0.665652201402 0.666824897475 + C 0.582259975965 0.751258785784 0.749791799967 + C 0.665950759874 0.998586682558 0.333803079259 + C 0.583881543617 0.084180971558 0.416950045205 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0f779ce6b74d5b31f6dfaabaaab0c0008598c19b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-213' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e067bd7d90cdb05db08796d74cad0cac27645b9d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-213/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-213' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998269591782 0.000966707114 0.997459254118 + C 0.918169563446 0.083624780436 0.083804473422 + C 0.996772282817 0.331908636683 0.665894198185 + C 0.919361208789 0.419061864673 0.752526502376 + C 0.998880181170 0.665798707733 0.335230018420 + C 0.917963129001 0.750709120291 0.417573500090 + C 0.000058621627 0.332644039415 0.000418494371 + C 0.916358082692 0.415031916815 0.084264062436 + C 0.998059088064 0.664333191816 0.669892512825 + C 0.915538585161 0.750330442574 0.749291616179 + C 0.999184393089 0.001186925198 0.333283346231 + C 0.912757310666 0.081991266159 0.415410847427 + C 0.998750445747 0.663403562009 0.000038031587 + C 0.915421657888 0.747423255635 0.085085616910 + C 0.999085291330 0.001615398309 0.665140768191 + C 0.914350671172 0.079714106882 0.749792791026 + C 0.999415725434 0.332302326092 0.334383385661 + C 0.918233109426 0.416156052643 0.417494981134 + C 0.335166098284 0.333749926751 0.000153564400 + C 0.249438363786 0.417445442885 0.083814491760 + C 0.335253303643 0.668518655218 0.665393902374 + C 0.250583113393 0.750861956237 0.749275440255 + C 0.331714398711 0.998669561220 0.332109010245 + C 0.251544510337 0.084252911511 0.417824983609 + C 0.333903049995 0.665831105668 0.000236157966 + C 0.251551715313 0.750880217557 0.083212085411 + C 0.334562951765 0.999788426644 0.667913115858 + C 0.252198745249 0.084056914083 0.748421830060 + C 0.336291879111 0.334535825067 0.333461557034 + C 0.250561908507 0.417337310359 0.417113028593 + C 0.333854439811 0.998166430492 0.001105086273 + C 0.250209100077 0.084422498399 0.082472395963 + C 0.332705145237 0.332044267162 0.666516612564 + C 0.251542184520 0.415546973950 0.751185045733 + C 0.332196047947 0.664469166453 0.335059520359 + C 0.249650412646 0.750989134661 0.415920931221 + C 0.666662145391 0.668151686115 0.999617967253 + C 0.584108174462 0.750786222685 0.082453291127 + C 0.667743415924 0.000853015084 0.665916295079 + C 0.584111298725 0.086068545427 0.748814974524 + C 0.666661612051 0.333042089240 0.334046050104 + C 0.582724903826 0.416989086055 0.416380854239 + C 0.664202107777 0.999521209156 0.996336652219 + C 0.581699645662 0.081153327068 0.083360763124 + C 0.664091536511 0.332722680125 0.664438092781 + C 0.585101643744 0.417809157277 0.752196596685 + C 0.668113425991 0.669929722565 0.333273243076 + C 0.583398583756 0.750965917231 0.416548593173 + C 0.667247300858 0.336525887067 0.998342955602 + C 0.585132243887 0.416033753575 0.082730698707 + C 0.667353364481 0.665652201402 0.666824897475 + C 0.582259975965 0.751258785784 0.749791799967 + C 0.665950759874 0.998586682558 0.333803079259 + C 0.583881543617 0.084180971558 0.416950045205 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-214/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/zg_train_a7_physical_fd/disp-215/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-215/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/zg_train_a7_physical_fd/disp-216/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-216/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/zg_train_a7_physical_fd/disp-217/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/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/zg_train_a7_physical_fd/disp-217/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..20f4fc3bdaad0ec3bbf034cf65b8913db0863e98 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 217, + "prefix": "diamond-zg-A7-sc3-217", + "cell": "sc3", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": -0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ef0754fbbf2c4510a4cb66ada8444383f882d013 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-217/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-217' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-218/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/zg_train_a7_physical_fd/disp-219/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-219/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/zg_train_a7_physical_fd/disp-220/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-220/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/zg_train_a7_physical_fd/disp-221/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/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/zg_train_a7_physical_fd/disp-221/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..bfafc95af692e70967b293cd8d9ac553122e2d6e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 221, + "prefix": "diamond-zg-A7-sc3-221", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_00", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..fc2597be509bffd54c67985d75ad51ae3a2da59f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-221", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-221" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..810eb55700f3969d9eaa049f47447de6a06ef3df --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-221' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002514194429 0.999621027295 0.997997864797 + C 0.909446859994 0.083737169829 0.087217437580 + C 0.008157266026 0.340536575086 0.673362055059 + C 0.917838626799 0.411714569700 0.755322831164 + C 0.004994440681 0.658784481824 0.342944487727 + C 0.913068034733 0.754655074421 0.415208847789 + C 0.006862266210 0.330884573593 0.002762231292 + C 0.912039905768 0.405604324726 0.088530507687 + C 0.985275738986 0.664496197849 0.672797900712 + C 0.907367559547 0.746821068908 0.747356185375 + C 0.999331743718 0.004974139225 0.329689899070 + C 0.914598650609 0.082530500988 0.415130562263 + C 0.997389870163 0.677597328902 0.995109524570 + C 0.912236859647 0.752262733923 0.085909752067 + C 0.993585429771 0.991498950395 0.673366790920 + C 0.923604696918 0.101602278425 0.743929515494 + C 0.006710622081 0.325681019379 0.337954904161 + C 0.914234665317 0.416778462279 0.409341991981 + C 0.340277856693 0.336062397219 0.999533162254 + C 0.261582729728 0.419542740688 0.080848829788 + C 0.324395571980 0.670754652651 0.656392867252 + C 0.249228649654 0.748622150422 0.738805333302 + C 0.322065612384 0.993833180532 0.315895503445 + C 0.248147318250 0.086541957095 0.410403577301 + C 0.336033973277 0.672393495169 0.992869693895 + C 0.246452427378 0.744314209849 0.074759162481 + C 0.336455376407 0.002744775231 0.671336509956 + C 0.251530721460 0.072540651676 0.763184819680 + C 0.340468051750 0.334892260949 0.332529499143 + C 0.251178484023 0.415877045539 0.428450117413 + C 0.329422420572 0.992191167376 0.997927010726 + C 0.249623830893 0.074030018611 0.081971860463 + C 0.343863898054 0.342253517720 0.666489136305 + C 0.259277260795 0.431109767907 0.747709752640 + C 0.331339081635 0.663734528009 0.334982181443 + C 0.257128041995 0.748956738707 0.420127148510 + C 0.662857880481 0.668456156597 0.998109212249 + C 0.586345770665 0.750710462401 0.086601635296 + C 0.675354800919 0.995707898384 0.669603783527 + C 0.585951924071 0.082452113622 0.758880252062 + C 0.672061080522 0.334481699256 0.330387514026 + C 0.580256941860 0.411698453358 0.418852883642 + C 0.658621502196 0.993555688897 0.998071935118 + C 0.586786830772 0.086068810603 0.090402412431 + C 0.664006419033 0.329456903264 0.679085458078 + C 0.588844520699 0.419024818078 0.754503070724 + C 0.668980159261 0.662619280628 0.326889314448 + C 0.580272972216 0.743284654466 0.413845492259 + C 0.666764031138 0.337811810058 0.006261427218 + C 0.569206938219 0.419531382711 0.072535748632 + C 0.659361145494 0.673130920553 0.665727044817 + C 0.582882182023 0.756397173672 0.745100053952 + C 0.663445259120 0.001444950589 0.332512404267 + C 0.590267462365 0.083979496572 0.414484203100 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..591d3fbe1e04ebc783ca1ff62d9b2292a1dd037b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-221' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..60705212e6d01dd7ddba9712a7023fa10b53f7f2 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-221/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-221' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002514194429 0.999621027295 0.997997864797 + C 0.909446859994 0.083737169829 0.087217437580 + C 0.008157266026 0.340536575086 0.673362055059 + C 0.917838626799 0.411714569700 0.755322831164 + C 0.004994440681 0.658784481824 0.342944487727 + C 0.913068034733 0.754655074421 0.415208847789 + C 0.006862266210 0.330884573593 0.002762231292 + C 0.912039905768 0.405604324726 0.088530507687 + C 0.985275738986 0.664496197849 0.672797900712 + C 0.907367559547 0.746821068908 0.747356185375 + C 0.999331743718 0.004974139225 0.329689899070 + C 0.914598650609 0.082530500988 0.415130562263 + C 0.997389870163 0.677597328902 0.995109524570 + C 0.912236859647 0.752262733923 0.085909752067 + C 0.993585429771 0.991498950395 0.673366790920 + C 0.923604696918 0.101602278425 0.743929515494 + C 0.006710622081 0.325681019379 0.337954904161 + C 0.914234665317 0.416778462279 0.409341991981 + C 0.340277856693 0.336062397219 0.999533162254 + C 0.261582729728 0.419542740688 0.080848829788 + C 0.324395571980 0.670754652651 0.656392867252 + C 0.249228649654 0.748622150422 0.738805333302 + C 0.322065612384 0.993833180532 0.315895503445 + C 0.248147318250 0.086541957095 0.410403577301 + C 0.336033973277 0.672393495169 0.992869693895 + C 0.246452427378 0.744314209849 0.074759162481 + C 0.336455376407 0.002744775231 0.671336509956 + C 0.251530721460 0.072540651676 0.763184819680 + C 0.340468051750 0.334892260949 0.332529499143 + C 0.251178484023 0.415877045539 0.428450117413 + C 0.329422420572 0.992191167376 0.997927010726 + C 0.249623830893 0.074030018611 0.081971860463 + C 0.343863898054 0.342253517720 0.666489136305 + C 0.259277260795 0.431109767907 0.747709752640 + C 0.331339081635 0.663734528009 0.334982181443 + C 0.257128041995 0.748956738707 0.420127148510 + C 0.662857880481 0.668456156597 0.998109212249 + C 0.586345770665 0.750710462401 0.086601635296 + C 0.675354800919 0.995707898384 0.669603783527 + C 0.585951924071 0.082452113622 0.758880252062 + C 0.672061080522 0.334481699256 0.330387514026 + C 0.580256941860 0.411698453358 0.418852883642 + C 0.658621502196 0.993555688897 0.998071935118 + C 0.586786830772 0.086068810603 0.090402412431 + C 0.664006419033 0.329456903264 0.679085458078 + C 0.588844520699 0.419024818078 0.754503070724 + C 0.668980159261 0.662619280628 0.326889314448 + C 0.580272972216 0.743284654466 0.413845492259 + C 0.666764031138 0.337811810058 0.006261427218 + C 0.569206938219 0.419531382711 0.072535748632 + C 0.659361145494 0.673130920553 0.665727044817 + C 0.582882182023 0.756397173672 0.745100053952 + C 0.663445259120 0.001444950589 0.332512404267 + C 0.590267462365 0.083979496572 0.414484203100 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/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/zg_train_a7_physical_fd/disp-222/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..d547842644a7cfc5fb419ff42c2cccfba20e52ef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 222, + "prefix": "diamond-zg-A7-sc3-222", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_00", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..2bbc4f50f42db6fef23d064a6a59c2bc053aa776 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-222", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-222" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..de1b089ec1c036a9cefa0c49f236f9a4fa4d1a0c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-222' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998079351830 0.996679248947 0.997349234318 + C 0.909590270123 0.082537397351 0.082343762452 + C 0.005286809987 0.344346822650 0.667386029353 + C 0.917614975179 0.410198034337 0.758216233863 + C 0.006833475538 0.657854286336 0.345388554072 + C 0.912663840505 0.756778276601 0.414533922991 + C 0.003724535526 0.332130847193 0.002552947503 + C 0.912331918333 0.405337943233 0.093284283610 + C 0.987821258350 0.665255012160 0.672965408563 + C 0.908411082889 0.749335101462 0.749299294921 + C 0.997872923558 0.002724181597 0.329403716842 + C 0.909626097305 0.082098962501 0.414835231186 + C 0.993064614875 0.674936294227 0.992509462239 + C 0.910706471086 0.752964200852 0.084403385988 + C 0.996029578920 0.989235271918 0.673285491189 + C 0.922533568398 0.099596477350 0.740553689327 + C 0.002893158423 0.328594047707 0.334720955824 + C 0.917191961385 0.425198200401 0.407844826152 + C 0.340827756531 0.340693945064 0.998971024120 + C 0.259863861797 0.418808678822 0.081537499619 + C 0.326965456890 0.669175500302 0.659178966621 + C 0.242511825968 0.746443520470 0.737272634423 + C 0.323056472418 0.991153014925 0.320433662191 + C 0.248789968957 0.081085499012 0.415256642014 + C 0.331918748812 0.671587955629 0.989263418239 + C 0.244956842572 0.738892999720 0.078945313689 + C 0.337899488894 0.005768981271 0.673556915062 + C 0.248416293037 0.072227743830 0.759159558839 + C 0.334034598254 0.333976637589 0.325929843079 + C 0.254848233311 0.415263350257 0.429903317702 + C 0.333512105398 0.994181664527 0.001248784539 + C 0.247233410965 0.071743598909 0.083979559705 + C 0.338608975500 0.340192676558 0.663913834762 + C 0.263309610477 0.431769813336 0.748026205959 + C 0.334467713960 0.665789329304 0.337174804566 + C 0.259141679746 0.750594159188 0.420075849667 + C 0.665434144466 0.672242480192 0.998830571678 + C 0.584741179187 0.752845012656 0.083321039247 + C 0.675395355008 0.994902764540 0.668661508112 + C 0.586689527803 0.082876820149 0.760812618640 + C 0.669850668410 0.337431153325 0.327044542593 + C 0.582926533376 0.408024288700 0.420322265127 + C 0.659354969730 0.992362755225 0.999572694035 + C 0.589602285244 0.091233984204 0.086347514685 + C 0.671670345625 0.330434568872 0.680285410138 + C 0.588462562789 0.418387045847 0.752628053291 + C 0.670526152895 0.663040377701 0.327669767789 + C 0.583738244695 0.741265541727 0.414432152829 + C 0.667078499390 0.337938934342 0.003962909588 + C 0.572000512377 0.423094261466 0.072106448405 + C 0.660899988549 0.666871690806 0.670406744353 + C 0.579643260758 0.758340534370 0.744131088691 + C 0.666293082968 0.000888882887 0.337747272808 + C 0.593050310406 0.082657633263 0.417016434352 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..e55a27d5b9e8c8b2b05e82f6d69eb2d10e9b464c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-222' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..ba33917e0355b5ab07c99385b7979a1571b26d93 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-222/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-222' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998079351830 0.996679248947 0.997349234318 + C 0.909590270123 0.082537397351 0.082343762452 + C 0.005286809987 0.344346822650 0.667386029353 + C 0.917614975179 0.410198034337 0.758216233863 + C 0.006833475538 0.657854286336 0.345388554072 + C 0.912663840505 0.756778276601 0.414533922991 + C 0.003724535526 0.332130847193 0.002552947503 + C 0.912331918333 0.405337943233 0.093284283610 + C 0.987821258350 0.665255012160 0.672965408563 + C 0.908411082889 0.749335101462 0.749299294921 + C 0.997872923558 0.002724181597 0.329403716842 + C 0.909626097305 0.082098962501 0.414835231186 + C 0.993064614875 0.674936294227 0.992509462239 + C 0.910706471086 0.752964200852 0.084403385988 + C 0.996029578920 0.989235271918 0.673285491189 + C 0.922533568398 0.099596477350 0.740553689327 + C 0.002893158423 0.328594047707 0.334720955824 + C 0.917191961385 0.425198200401 0.407844826152 + C 0.340827756531 0.340693945064 0.998971024120 + C 0.259863861797 0.418808678822 0.081537499619 + C 0.326965456890 0.669175500302 0.659178966621 + C 0.242511825968 0.746443520470 0.737272634423 + C 0.323056472418 0.991153014925 0.320433662191 + C 0.248789968957 0.081085499012 0.415256642014 + C 0.331918748812 0.671587955629 0.989263418239 + C 0.244956842572 0.738892999720 0.078945313689 + C 0.337899488894 0.005768981271 0.673556915062 + C 0.248416293037 0.072227743830 0.759159558839 + C 0.334034598254 0.333976637589 0.325929843079 + C 0.254848233311 0.415263350257 0.429903317702 + C 0.333512105398 0.994181664527 0.001248784539 + C 0.247233410965 0.071743598909 0.083979559705 + C 0.338608975500 0.340192676558 0.663913834762 + C 0.263309610477 0.431769813336 0.748026205959 + C 0.334467713960 0.665789329304 0.337174804566 + C 0.259141679746 0.750594159188 0.420075849667 + C 0.665434144466 0.672242480192 0.998830571678 + C 0.584741179187 0.752845012656 0.083321039247 + C 0.675395355008 0.994902764540 0.668661508112 + C 0.586689527803 0.082876820149 0.760812618640 + C 0.669850668410 0.337431153325 0.327044542593 + C 0.582926533376 0.408024288700 0.420322265127 + C 0.659354969730 0.992362755225 0.999572694035 + C 0.589602285244 0.091233984204 0.086347514685 + C 0.671670345625 0.330434568872 0.680285410138 + C 0.588462562789 0.418387045847 0.752628053291 + C 0.670526152895 0.663040377701 0.327669767789 + C 0.583738244695 0.741265541727 0.414432152829 + C 0.667078499390 0.337938934342 0.003962909588 + C 0.572000512377 0.423094261466 0.072106448405 + C 0.660899988549 0.666871690806 0.670406744353 + C 0.579643260758 0.758340534370 0.744131088691 + C 0.666293082968 0.000888882887 0.337747272808 + C 0.593050310406 0.082657633263 0.417016434352 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/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/zg_train_a7_physical_fd/disp-223/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..07fd3d1329603580d8bb70a750a33ab807d08601 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 223, + "prefix": "diamond-zg-A7-sc3-223", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_01", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..81fb22873e15fdabf1e169bf16f00b53b7152f67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-223", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-223" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..8f90745afc43e133bfddf7dba0f2c124f3566700 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-223' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004686920836 0.000067065847 0.998443208660 + C 0.907089409850 0.081097559129 0.083847852037 + C 0.005386706512 0.341615439602 0.669580309350 + C 0.917903831180 0.412289662659 0.756869898571 + C 0.004205743947 0.658139988574 0.345085367180 + C 0.910661279833 0.756939426748 0.414376617339 + C 0.004533563453 0.332788825201 0.000597154695 + C 0.909057929533 0.403271342213 0.088377880127 + C 0.984836226406 0.664166540109 0.671134272711 + C 0.908675000217 0.746917604928 0.748914568237 + C 0.998167445840 0.004874148454 0.328016299135 + C 0.914586372444 0.084936927385 0.413018694488 + C 0.996794307932 0.678492431472 0.991537200557 + C 0.911645995801 0.752041760464 0.085127521326 + C 0.995840973218 0.990355298683 0.673855499192 + C 0.923707435281 0.098269470726 0.744334059545 + C 0.005866146613 0.327964483496 0.337402284705 + C 0.915195865542 0.423913628675 0.406571083516 + C 0.339668296261 0.340099403985 0.997470344262 + C 0.258986961252 0.419263405098 0.079513949835 + C 0.326097235803 0.669325039994 0.658972280615 + C 0.244203292261 0.746277096671 0.738212600922 + C 0.323277831275 0.995346182724 0.318226019815 + C 0.250959015389 0.085059673546 0.414393404301 + C 0.333881189373 0.669557545915 0.993169919564 + C 0.246727692455 0.742393046571 0.075946032620 + C 0.339879800331 0.007352937216 0.673093735000 + C 0.249476547228 0.070929021480 0.761256037210 + C 0.335989267187 0.333059109508 0.328441803451 + C 0.252723901826 0.415909210955 0.428512175317 + C 0.332359001635 0.994674752124 0.999415337896 + C 0.249949438693 0.071910434584 0.084978394772 + C 0.340402433876 0.340145686044 0.664443048728 + C 0.263158042123 0.431340997264 0.749453160193 + C 0.333441511439 0.663737716677 0.338111609797 + C 0.257322109374 0.751012253577 0.417898353195 + C 0.665057024714 0.671039368349 0.999693628987 + C 0.586926724622 0.754284270318 0.084251744932 + C 0.675288581474 0.996557258526 0.668387507502 + C 0.585897008134 0.083887868752 0.759724626708 + C 0.670336858170 0.335274594304 0.326075897971 + C 0.581186927661 0.408826754721 0.419352360219 + C 0.655566899386 0.991104952651 0.998369136094 + C 0.588606573327 0.085779020189 0.089426800764 + C 0.668042959121 0.329473905978 0.680655117822 + C 0.588885792344 0.417860686561 0.756202709554 + C 0.671259875070 0.663533139356 0.327014129903 + C 0.581832939914 0.741252760465 0.416085076607 + C 0.668645890215 0.337600368057 0.007211803585 + C 0.570677601349 0.420475952294 0.072996709202 + C 0.657946194050 0.666957298201 0.668258507362 + C 0.579887321543 0.758342172011 0.744530319105 + C 0.665850306731 0.000249683286 0.337253764656 + C 0.590756359336 0.081953233491 0.415915481716 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..0203ad1383b01e1db5f7107dbacf396cccce381e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-223' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9f04128b94598e983e164ab342055da30f74f841 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-223/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-223' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.004686920836 0.000067065847 0.998443208660 + C 0.907089409850 0.081097559129 0.083847852037 + C 0.005386706512 0.341615439602 0.669580309350 + C 0.917903831180 0.412289662659 0.756869898571 + C 0.004205743947 0.658139988574 0.345085367180 + C 0.910661279833 0.756939426748 0.414376617339 + C 0.004533563453 0.332788825201 0.000597154695 + C 0.909057929533 0.403271342213 0.088377880127 + C 0.984836226406 0.664166540109 0.671134272711 + C 0.908675000217 0.746917604928 0.748914568237 + C 0.998167445840 0.004874148454 0.328016299135 + C 0.914586372444 0.084936927385 0.413018694488 + C 0.996794307932 0.678492431472 0.991537200557 + C 0.911645995801 0.752041760464 0.085127521326 + C 0.995840973218 0.990355298683 0.673855499192 + C 0.923707435281 0.098269470726 0.744334059545 + C 0.005866146613 0.327964483496 0.337402284705 + C 0.915195865542 0.423913628675 0.406571083516 + C 0.339668296261 0.340099403985 0.997470344262 + C 0.258986961252 0.419263405098 0.079513949835 + C 0.326097235803 0.669325039994 0.658972280615 + C 0.244203292261 0.746277096671 0.738212600922 + C 0.323277831275 0.995346182724 0.318226019815 + C 0.250959015389 0.085059673546 0.414393404301 + C 0.333881189373 0.669557545915 0.993169919564 + C 0.246727692455 0.742393046571 0.075946032620 + C 0.339879800331 0.007352937216 0.673093735000 + C 0.249476547228 0.070929021480 0.761256037210 + C 0.335989267187 0.333059109508 0.328441803451 + C 0.252723901826 0.415909210955 0.428512175317 + C 0.332359001635 0.994674752124 0.999415337896 + C 0.249949438693 0.071910434584 0.084978394772 + C 0.340402433876 0.340145686044 0.664443048728 + C 0.263158042123 0.431340997264 0.749453160193 + C 0.333441511439 0.663737716677 0.338111609797 + C 0.257322109374 0.751012253577 0.417898353195 + C 0.665057024714 0.671039368349 0.999693628987 + C 0.586926724622 0.754284270318 0.084251744932 + C 0.675288581474 0.996557258526 0.668387507502 + C 0.585897008134 0.083887868752 0.759724626708 + C 0.670336858170 0.335274594304 0.326075897971 + C 0.581186927661 0.408826754721 0.419352360219 + C 0.655566899386 0.991104952651 0.998369136094 + C 0.588606573327 0.085779020189 0.089426800764 + C 0.668042959121 0.329473905978 0.680655117822 + C 0.588885792344 0.417860686561 0.756202709554 + C 0.671259875070 0.663533139356 0.327014129903 + C 0.581832939914 0.741252760465 0.416085076607 + C 0.668645890215 0.337600368057 0.007211803585 + C 0.570677601349 0.420475952294 0.072996709202 + C 0.657946194050 0.666957298201 0.668258507362 + C 0.579887321543 0.758342172011 0.744530319105 + C 0.665850306731 0.000249683286 0.337253764656 + C 0.590756359336 0.081953233491 0.415915481716 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/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/zg_train_a7_physical_fd/disp-224/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..53d39b789aa9ed2a9bfac848dcb005089ebe0a38 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 224, + "prefix": "diamond-zg-A7-sc3-224", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_01", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a029f4f60fcdb2931aebbde59a15694b33deb95a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-224", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-224" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..f616737e983bbd33fc03d99f6b390d73c48291f1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-224' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995906625423 0.996233210395 0.996903890454 + C 0.911947720268 0.085177008050 0.085713347995 + C 0.008057369501 0.343267958134 0.671167775062 + C 0.917549770797 0.409622941378 0.756669166456 + C 0.007622172272 0.658498779587 0.343247674619 + C 0.915070595405 0.754493924274 0.415366153441 + C 0.006053238283 0.330226595585 0.004718024101 + C 0.915313894568 0.407670925746 0.093436911170 + C 0.988260770930 0.665584669900 0.674629036564 + C 0.907103642220 0.749238565442 0.747740912058 + C 0.999037221436 0.002824172368 0.331077316778 + C 0.909638375470 0.079692536105 0.416947098961 + C 0.993660177106 0.674041191657 0.996081786251 + C 0.911297334932 0.753185174311 0.085185616728 + C 0.993774035473 0.990378923631 0.672796782917 + C 0.922430830035 0.102929285049 0.740149145276 + C 0.003737633891 0.326310583591 0.335273575280 + C 0.916230761160 0.418063034005 0.410615734617 + C 0.341437316963 0.336656938299 0.001033842112 + C 0.262459630274 0.419088014411 0.082872379573 + C 0.325263793067 0.670605112960 0.656599553258 + C 0.247537183361 0.748788574221 0.737865366803 + C 0.321844253527 0.989640012732 0.318103145821 + C 0.245978271819 0.082567782561 0.411266815014 + C 0.334071532716 0.674423904884 0.988963192570 + C 0.244681577494 0.740814162998 0.077758443549 + C 0.334475064970 0.001160819286 0.671799690018 + C 0.250470467269 0.073839374026 0.761088341308 + C 0.338513382816 0.335809789029 0.330017538771 + C 0.253302815508 0.415231184841 0.429841259797 + C 0.330575524335 0.991698079779 0.999760457369 + C 0.246907803165 0.073863182936 0.080973025395 + C 0.342070439678 0.342300508233 0.665959922339 + C 0.259428829149 0.431538583978 0.746282798407 + C 0.332365284156 0.665786140636 0.334045376212 + C 0.258947612367 0.748538644318 0.422304644981 + C 0.663235000234 0.669659268440 0.997246154939 + C 0.584160225230 0.749271204739 0.085670929611 + C 0.675461574453 0.994053404399 0.669877784137 + C 0.586744443740 0.081441065018 0.759968243995 + C 0.671574890762 0.336638258277 0.331356158649 + C 0.581996547575 0.410895987338 0.419822788549 + C 0.662409572540 0.994813491471 0.999275493059 + C 0.587782542690 0.091523774618 0.087323126353 + C 0.667633805537 0.330417566158 0.678715750394 + C 0.588421291144 0.419551177364 0.750928414460 + C 0.668246437085 0.662126518974 0.327544952334 + C 0.582178276997 0.743297435727 0.412192568481 + C 0.665196640313 0.338150376342 0.003012533221 + C 0.570529849247 0.422149691883 0.071645487835 + C 0.662314939994 0.673045313158 0.667875281808 + C 0.582638121239 0.756395536030 0.744700823539 + C 0.663888035357 0.002084150190 0.333005912420 + C 0.592561413434 0.084683896344 0.415585155737 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7e0b5a3444145000315703a89ae6f5d01745ce30 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-224' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..857237eaf9ecfae09b28a201e46dc7042d65eaf1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-224/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-224' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.995906625423 0.996233210395 0.996903890454 + C 0.911947720268 0.085177008050 0.085713347995 + C 0.008057369501 0.343267958134 0.671167775062 + C 0.917549770797 0.409622941378 0.756669166456 + C 0.007622172272 0.658498779587 0.343247674619 + C 0.915070595405 0.754493924274 0.415366153441 + C 0.006053238283 0.330226595585 0.004718024101 + C 0.915313894568 0.407670925746 0.093436911170 + C 0.988260770930 0.665584669900 0.674629036564 + C 0.907103642220 0.749238565442 0.747740912058 + C 0.999037221436 0.002824172368 0.331077316778 + C 0.909638375470 0.079692536105 0.416947098961 + C 0.993660177106 0.674041191657 0.996081786251 + C 0.911297334932 0.753185174311 0.085185616728 + C 0.993774035473 0.990378923631 0.672796782917 + C 0.922430830035 0.102929285049 0.740149145276 + C 0.003737633891 0.326310583591 0.335273575280 + C 0.916230761160 0.418063034005 0.410615734617 + C 0.341437316963 0.336656938299 0.001033842112 + C 0.262459630274 0.419088014411 0.082872379573 + C 0.325263793067 0.670605112960 0.656599553258 + C 0.247537183361 0.748788574221 0.737865366803 + C 0.321844253527 0.989640012732 0.318103145821 + C 0.245978271819 0.082567782561 0.411266815014 + C 0.334071532716 0.674423904884 0.988963192570 + C 0.244681577494 0.740814162998 0.077758443549 + C 0.334475064970 0.001160819286 0.671799690018 + C 0.250470467269 0.073839374026 0.761088341308 + C 0.338513382816 0.335809789029 0.330017538771 + C 0.253302815508 0.415231184841 0.429841259797 + C 0.330575524335 0.991698079779 0.999760457369 + C 0.246907803165 0.073863182936 0.080973025395 + C 0.342070439678 0.342300508233 0.665959922339 + C 0.259428829149 0.431538583978 0.746282798407 + C 0.332365284156 0.665786140636 0.334045376212 + C 0.258947612367 0.748538644318 0.422304644981 + C 0.663235000234 0.669659268440 0.997246154939 + C 0.584160225230 0.749271204739 0.085670929611 + C 0.675461574453 0.994053404399 0.669877784137 + C 0.586744443740 0.081441065018 0.759968243995 + C 0.671574890762 0.336638258277 0.331356158649 + C 0.581996547575 0.410895987338 0.419822788549 + C 0.662409572540 0.994813491471 0.999275493059 + C 0.587782542690 0.091523774618 0.087323126353 + C 0.667633805537 0.330417566158 0.678715750394 + C 0.588421291144 0.419551177364 0.750928414460 + C 0.668246437085 0.662126518974 0.327544952334 + C 0.582178276997 0.743297435727 0.412192568481 + C 0.665196640313 0.338150376342 0.003012533221 + C 0.570529849247 0.422149691883 0.071645487835 + C 0.662314939994 0.673045313158 0.667875281808 + C 0.582638121239 0.756395536030 0.744700823539 + C 0.663888035357 0.002084150190 0.333005912420 + C 0.592561413434 0.084683896344 0.415585155737 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-225/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/zg_train_a7_physical_fd/disp-226/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/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/zg_train_a7_physical_fd/disp-226/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..2f388936d593a7af8caa6925ac2f4856b39c8f89 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 226, + "prefix": "diamond-zg-A7-sc3-226", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_02", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..262535c6880f73788bc50ec8a3b7045775d7f96f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-226", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-226" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..e4a642b66c419e0e68b76768d5e542f7a64b93ac --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-226' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002826979634 0.996329927656 0.001396431839 + C 0.907620004959 0.081746521520 0.083735536712 + C 0.006459685129 0.345054611500 0.668649445789 + C 0.917653278619 0.413891238234 0.755895923020 + C 0.002675000033 0.656733471987 0.343005705996 + C 0.914513532423 0.756529673042 0.415206605182 + C 0.005270405367 0.333607463470 0.999758186426 + C 0.912905420293 0.407310113538 0.090381038623 + C 0.988592456489 0.664318294421 0.672818479125 + C 0.906951006703 0.747026957748 0.747438412999 + C 0.000811420396 0.003763164177 0.331976382916 + C 0.911254577846 0.084077981820 0.415463542458 + C 0.995551799070 0.678714234005 0.994429406155 + C 0.911592737849 0.751624870388 0.086310282846 + C 0.991900183047 0.987429363440 0.672134066934 + C 0.922303688222 0.099567032802 0.741796256453 + C 0.004634689069 0.328165304085 0.333993668006 + C 0.916199179992 0.420636574189 0.411963161364 + C 0.339738973709 0.338551011868 0.997140306585 + C 0.260257371070 0.417978016796 0.081040699221 + C 0.323713114046 0.666571464814 0.659347027536 + C 0.246258325507 0.746788190747 0.737367343243 + C 0.321703461853 0.992011103452 0.317845286010 + C 0.247595427735 0.083858525574 0.410917881912 + C 0.333752765349 0.673543866738 0.990551252540 + C 0.244890029780 0.738753782506 0.077281227930 + C 0.340745665774 0.005997866347 0.672498292697 + C 0.248430977912 0.071272750342 0.761775804452 + C 0.338032198044 0.334632393529 0.330164016638 + C 0.253777019397 0.415925023319 0.429435695302 + C 0.333698437414 0.994784568602 0.998408491781 + C 0.247232348374 0.072190122251 0.081820579185 + C 0.342016431690 0.341538484808 0.666095526018 + C 0.259154637122 0.429047143923 0.748308611598 + C 0.333251768783 0.666943498465 0.336259052023 + C 0.256587867889 0.749542642719 0.418369392233 + C 0.664720323248 0.672647184167 0.997367159513 + C 0.589216233016 0.753996578265 0.084443111129 + C 0.673197310934 0.995686377297 0.669214086259 + C 0.586369186265 0.083248061424 0.760976857408 + C 0.671823821040 0.337994552502 0.327740428616 + C 0.582334956331 0.409955798229 0.421948755986 + C 0.659421679461 0.992262941568 0.999588776608 + C 0.588257346544 0.087396796535 0.089788237096 + C 0.669252268248 0.328921097911 0.681271126303 + C 0.589389130406 0.419566439093 0.753585766864 + C 0.670936314488 0.662755791629 0.326118433877 + C 0.582871294756 0.742594883564 0.415525968192 + C 0.667040535889 0.337652205345 0.004425728966 + C 0.568628716841 0.420552802977 0.071198905560 + C 0.658452299312 0.668443653371 0.668623844690 + C 0.580800327130 0.756001773017 0.744507649862 + C 0.665584973384 0.000369766853 0.335759535857 + C 0.591146975493 0.083484447245 0.416939909019 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..64f0fe761f1f57a2b7d816aa87a2b34ad50ab576 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-226' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6eca410e18187e221bb71c854fd09b223409d7ef --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-226/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-226' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002826979634 0.996329927656 0.001396431839 + C 0.907620004959 0.081746521520 0.083735536712 + C 0.006459685129 0.345054611500 0.668649445789 + C 0.917653278619 0.413891238234 0.755895923020 + C 0.002675000033 0.656733471987 0.343005705996 + C 0.914513532423 0.756529673042 0.415206605182 + C 0.005270405367 0.333607463470 0.999758186426 + C 0.912905420293 0.407310113538 0.090381038623 + C 0.988592456489 0.664318294421 0.672818479125 + C 0.906951006703 0.747026957748 0.747438412999 + C 0.000811420396 0.003763164177 0.331976382916 + C 0.911254577846 0.084077981820 0.415463542458 + C 0.995551799070 0.678714234005 0.994429406155 + C 0.911592737849 0.751624870388 0.086310282846 + C 0.991900183047 0.987429363440 0.672134066934 + C 0.922303688222 0.099567032802 0.741796256453 + C 0.004634689069 0.328165304085 0.333993668006 + C 0.916199179992 0.420636574189 0.411963161364 + C 0.339738973709 0.338551011868 0.997140306585 + C 0.260257371070 0.417978016796 0.081040699221 + C 0.323713114046 0.666571464814 0.659347027536 + C 0.246258325507 0.746788190747 0.737367343243 + C 0.321703461853 0.992011103452 0.317845286010 + C 0.247595427735 0.083858525574 0.410917881912 + C 0.333752765349 0.673543866738 0.990551252540 + C 0.244890029780 0.738753782506 0.077281227930 + C 0.340745665774 0.005997866347 0.672498292697 + C 0.248430977912 0.071272750342 0.761775804452 + C 0.338032198044 0.334632393529 0.330164016638 + C 0.253777019397 0.415925023319 0.429435695302 + C 0.333698437414 0.994784568602 0.998408491781 + C 0.247232348374 0.072190122251 0.081820579185 + C 0.342016431690 0.341538484808 0.666095526018 + C 0.259154637122 0.429047143923 0.748308611598 + C 0.333251768783 0.666943498465 0.336259052023 + C 0.256587867889 0.749542642719 0.418369392233 + C 0.664720323248 0.672647184167 0.997367159513 + C 0.589216233016 0.753996578265 0.084443111129 + C 0.673197310934 0.995686377297 0.669214086259 + C 0.586369186265 0.083248061424 0.760976857408 + C 0.671823821040 0.337994552502 0.327740428616 + C 0.582334956331 0.409955798229 0.421948755986 + C 0.659421679461 0.992262941568 0.999588776608 + C 0.588257346544 0.087396796535 0.089788237096 + C 0.669252268248 0.328921097911 0.681271126303 + C 0.589389130406 0.419566439093 0.753585766864 + C 0.670936314488 0.662755791629 0.326118433877 + C 0.582871294756 0.742594883564 0.415525968192 + C 0.667040535889 0.337652205345 0.004425728966 + C 0.568628716841 0.420552802977 0.071198905560 + C 0.658452299312 0.668443653371 0.668623844690 + C 0.580800327130 0.756001773017 0.744507649862 + C 0.665584973384 0.000369766853 0.335759535857 + C 0.591146975493 0.083484447245 0.416939909019 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-227/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/zg_train_a7_physical_fd/disp-228/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-228/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/zg_train_a7_physical_fd/disp-229/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/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/zg_train_a7_physical_fd/disp-229/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..7b9e23e0cafed29de8ca4b56b91571bc79a6f869 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 229, + "prefix": "diamond-zg-A7-sc3-229", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_04", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ee3a88095a1615d69bff4c5ace8e183094f31a40 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-229", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-229" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..436ec441fb2ac6f2cc1eb867fc715d6f9b7803cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-229' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998566364911 0.999116845234 0.995132803675 + C 0.911021461368 0.083428731162 0.085251740574 + C 0.003494320824 0.341017002218 0.669601573724 + C 0.920421343581 0.413351501434 0.759296034420 + C 0.004794139279 0.657451425146 0.346063205986 + C 0.914162400423 0.756425797212 0.415778218343 + C 0.005352022495 0.330818416475 0.003076083769 + C 0.911877327606 0.403836384598 0.091838125221 + C 0.984607586733 0.662542130154 0.676107500796 + C 0.906761240182 0.748408529168 0.747619355856 + C 0.997786726727 0.005036085609 0.329496820853 + C 0.908203018426 0.080972665980 0.413727077015 + C 0.993977688266 0.673003706907 0.993847524991 + C 0.910226656118 0.750036723492 0.086908853074 + C 0.993892795676 0.991982509465 0.671800242579 + C 0.920753137633 0.096980152846 0.742034392966 + C 0.004217615686 0.326106526302 0.337387982320 + C 0.917279756580 0.420477718726 0.409421723064 + C 0.342385571562 0.338794764559 0.999405657586 + C 0.260161660019 0.419954487382 0.081674322660 + C 0.327600484744 0.671817065028 0.656513152645 + C 0.246453351673 0.748394793093 0.737314423648 + C 0.320942107779 0.991162658948 0.316940259730 + C 0.250013154410 0.084733307640 0.413988426130 + C 0.334546077706 0.671155164400 0.991302714033 + C 0.247256350758 0.742483823751 0.076730989692 + C 0.338407051082 0.004045304895 0.673693161700 + C 0.252172252967 0.073107779912 0.759594018849 + C 0.340209870779 0.335636941002 0.329357894812 + C 0.253575267644 0.416240842999 0.429623079014 + C 0.331988369462 0.991352846443 0.000692983906 + C 0.248637721476 0.073975975235 0.082114772243 + C 0.340608248681 0.339934030968 0.665051431431 + C 0.262835620625 0.430320099315 0.749053024563 + C 0.331766112412 0.662564428443 0.337804680030 + C 0.257785273986 0.750764585018 0.419355763173 + C 0.664141491198 0.671834337843 0.998087859217 + C 0.586318316525 0.752563961623 0.084081294595 + C 0.676451827221 0.996158346546 0.668382274231 + C 0.587098691799 0.085399680389 0.758661409406 + C 0.670950819850 0.335665182197 0.329428745080 + C 0.580983308581 0.410183791827 0.419301761487 + C 0.656523677074 0.992480431217 0.995158966796 + C 0.586560870807 0.086471392547 0.088402392879 + C 0.665263252173 0.329335082860 0.677456860222 + C 0.590421852625 0.419848423982 0.755762158223 + C 0.671199915402 0.666092885063 0.327219450862 + C 0.582070859348 0.743241016737 0.414020748581 + C 0.667501899455 0.341067925933 0.003455124005 + C 0.572402636322 0.420679910407 0.071718463423 + C 0.660817264836 0.668986840415 0.668225125394 + C 0.580189364492 0.758627641214 0.744407370819 + C 0.664153264251 0.999753599295 0.335599584464 + C 0.592207097139 0.084166204552 0.416033696795 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1fd28cd0fd5816f7e0fa8639393eef5fe1b3c869 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-229' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..0d69814409283bb33a7c2025abedf8ea281fe5bd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-229/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-229' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998566364911 0.999116845234 0.995132803675 + C 0.911021461368 0.083428731162 0.085251740574 + C 0.003494320824 0.341017002218 0.669601573724 + C 0.920421343581 0.413351501434 0.759296034420 + C 0.004794139279 0.657451425146 0.346063205986 + C 0.914162400423 0.756425797212 0.415778218343 + C 0.005352022495 0.330818416475 0.003076083769 + C 0.911877327606 0.403836384598 0.091838125221 + C 0.984607586733 0.662542130154 0.676107500796 + C 0.906761240182 0.748408529168 0.747619355856 + C 0.997786726727 0.005036085609 0.329496820853 + C 0.908203018426 0.080972665980 0.413727077015 + C 0.993977688266 0.673003706907 0.993847524991 + C 0.910226656118 0.750036723492 0.086908853074 + C 0.993892795676 0.991982509465 0.671800242579 + C 0.920753137633 0.096980152846 0.742034392966 + C 0.004217615686 0.326106526302 0.337387982320 + C 0.917279756580 0.420477718726 0.409421723064 + C 0.342385571562 0.338794764559 0.999405657586 + C 0.260161660019 0.419954487382 0.081674322660 + C 0.327600484744 0.671817065028 0.656513152645 + C 0.246453351673 0.748394793093 0.737314423648 + C 0.320942107779 0.991162658948 0.316940259730 + C 0.250013154410 0.084733307640 0.413988426130 + C 0.334546077706 0.671155164400 0.991302714033 + C 0.247256350758 0.742483823751 0.076730989692 + C 0.338407051082 0.004045304895 0.673693161700 + C 0.252172252967 0.073107779912 0.759594018849 + C 0.340209870779 0.335636941002 0.329357894812 + C 0.253575267644 0.416240842999 0.429623079014 + C 0.331988369462 0.991352846443 0.000692983906 + C 0.248637721476 0.073975975235 0.082114772243 + C 0.340608248681 0.339934030968 0.665051431431 + C 0.262835620625 0.430320099315 0.749053024563 + C 0.331766112412 0.662564428443 0.337804680030 + C 0.257785273986 0.750764585018 0.419355763173 + C 0.664141491198 0.671834337843 0.998087859217 + C 0.586318316525 0.752563961623 0.084081294595 + C 0.676451827221 0.996158346546 0.668382274231 + C 0.587098691799 0.085399680389 0.758661409406 + C 0.670950819850 0.335665182197 0.329428745080 + C 0.580983308581 0.410183791827 0.419301761487 + C 0.656523677074 0.992480431217 0.995158966796 + C 0.586560870807 0.086471392547 0.088402392879 + C 0.665263252173 0.329335082860 0.677456860222 + C 0.590421852625 0.419848423982 0.755762158223 + C 0.671199915402 0.666092885063 0.327219450862 + C 0.582070859348 0.743241016737 0.414020748581 + C 0.667501899455 0.341067925933 0.003455124005 + C 0.572402636322 0.420679910407 0.071718463423 + C 0.660817264836 0.668986840415 0.668225125394 + C 0.580189364492 0.758627641214 0.744407370819 + C 0.664153264251 0.999753599295 0.335599584464 + C 0.592207097139 0.084166204552 0.416033696795 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/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/zg_train_a7_physical_fd/disp-230/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..1b0c6e4f0a294af8cdb1c6d6f4bb8cee95947c8f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 230, + "prefix": "diamond-zg-A7-sc3-230", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_04", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a0b055049a7be6c63e6bbcd76bf86e0992a83d8c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-230", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-230" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..1141b980ede903d150e7daf92dc8b1b280c469d4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-230' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002027181348 0.997183431007 0.000214295440 + C 0.908015668749 0.082845836017 0.084309459458 + C 0.009949755190 0.343866395518 0.671146510688 + C 0.915032258397 0.408561102603 0.754243030607 + C 0.007033776940 0.659187343014 0.342269835813 + C 0.911569474815 0.755007553811 0.413964552437 + C 0.005234779241 0.332197004311 0.002239095027 + C 0.912494496495 0.407105883362 0.089976666075 + C 0.988489410604 0.667209079855 0.669655808480 + C 0.909017402254 0.747747641202 0.749036124439 + C 0.999417940549 0.002662235213 0.329596795059 + C 0.916021729488 0.083656797509 0.416238716434 + C 0.996476796772 0.679529916223 0.993771461818 + C 0.912716674615 0.755190211283 0.083404284981 + C 0.995722213015 0.988751712848 0.674852039529 + C 0.925385127683 0.104218602929 0.742448811855 + C 0.005386164818 0.328168540785 0.335287877665 + C 0.914146870122 0.421498943954 0.407765095069 + C 0.338720041662 0.337961577724 0.999098528787 + C 0.261284931507 0.418396932127 0.080712006747 + C 0.323760544126 0.668113087925 0.659058681229 + C 0.245287123948 0.746670877799 0.738763544077 + C 0.324179977023 0.993823536509 0.319388905906 + C 0.246924132797 0.082894148467 0.411671793186 + C 0.333406644382 0.672826286398 0.990830398100 + C 0.244152919192 0.740723385818 0.076973486477 + C 0.335947814219 0.004468451607 0.671200263317 + C 0.247774761530 0.071660615594 0.762750359669 + C 0.334292779224 0.333231957536 0.329101447410 + C 0.252451449690 0.414899552797 0.428730356100 + C 0.330946156508 0.995019985460 0.998482811359 + C 0.248219520383 0.071797642285 0.083836647924 + C 0.341864624874 0.342512163310 0.665351539636 + C 0.259751250646 0.432559481928 0.746682934037 + C 0.334040683183 0.666959428870 0.334352305979 + C 0.258484447755 0.748786312878 0.420847235004 + C 0.664150533749 0.668864298946 0.998851924710 + C 0.584768633327 0.750991513433 0.085841379948 + C 0.674298328706 0.994452316379 0.669883017408 + C 0.585542760076 0.079929253382 0.761031461297 + C 0.670960929082 0.336247670384 0.328003311539 + C 0.582200166656 0.409538950231 0.419873387281 + C 0.661452794852 0.993438012905 0.002485662358 + C 0.589828245210 0.090831402260 0.088347534237 + C 0.670413512485 0.330556389276 0.681914007993 + C 0.586885230863 0.417563439943 0.751368965792 + C 0.668306396753 0.659566773266 0.327339631376 + C 0.581940357563 0.741309179455 0.414256896507 + C 0.666340631073 0.334682818466 0.006769212801 + C 0.568804814274 0.421945733770 0.072923733614 + C 0.659443869208 0.671015770944 0.667908663776 + C 0.582336078289 0.756110066827 0.744823771825 + C 0.665585077837 0.002580234180 0.334660092612 + C 0.591110675632 0.082470925284 0.415466940658 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..4cdec750c5fd23868f24647d1aea9e6613608d71 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-230' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3d314165dbceab486127b323bfc2746556b4f46a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-230/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-230' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002027181348 0.997183431007 0.000214295440 + C 0.908015668749 0.082845836017 0.084309459458 + C 0.009949755190 0.343866395518 0.671146510688 + C 0.915032258397 0.408561102603 0.754243030607 + C 0.007033776940 0.659187343014 0.342269835813 + C 0.911569474815 0.755007553811 0.413964552437 + C 0.005234779241 0.332197004311 0.002239095027 + C 0.912494496495 0.407105883362 0.089976666075 + C 0.988489410604 0.667209079855 0.669655808480 + C 0.909017402254 0.747747641202 0.749036124439 + C 0.999417940549 0.002662235213 0.329596795059 + C 0.916021729488 0.083656797509 0.416238716434 + C 0.996476796772 0.679529916223 0.993771461818 + C 0.912716674615 0.755190211283 0.083404284981 + C 0.995722213015 0.988751712848 0.674852039529 + C 0.925385127683 0.104218602929 0.742448811855 + C 0.005386164818 0.328168540785 0.335287877665 + C 0.914146870122 0.421498943954 0.407765095069 + C 0.338720041662 0.337961577724 0.999098528787 + C 0.261284931507 0.418396932127 0.080712006747 + C 0.323760544126 0.668113087925 0.659058681229 + C 0.245287123948 0.746670877799 0.738763544077 + C 0.324179977023 0.993823536509 0.319388905906 + C 0.246924132797 0.082894148467 0.411671793186 + C 0.333406644382 0.672826286398 0.990830398100 + C 0.244152919192 0.740723385818 0.076973486477 + C 0.335947814219 0.004468451607 0.671200263317 + C 0.247774761530 0.071660615594 0.762750359669 + C 0.334292779224 0.333231957536 0.329101447410 + C 0.252451449690 0.414899552797 0.428730356100 + C 0.330946156508 0.995019985460 0.998482811359 + C 0.248219520383 0.071797642285 0.083836647924 + C 0.341864624874 0.342512163310 0.665351539636 + C 0.259751250646 0.432559481928 0.746682934037 + C 0.334040683183 0.666959428870 0.334352305979 + C 0.258484447755 0.748786312878 0.420847235004 + C 0.664150533749 0.668864298946 0.998851924710 + C 0.584768633327 0.750991513433 0.085841379948 + C 0.674298328706 0.994452316379 0.669883017408 + C 0.585542760076 0.079929253382 0.761031461297 + C 0.670960929082 0.336247670384 0.328003311539 + C 0.582200166656 0.409538950231 0.419873387281 + C 0.661452794852 0.993438012905 0.002485662358 + C 0.589828245210 0.090831402260 0.088347534237 + C 0.670413512485 0.330556389276 0.681914007993 + C 0.586885230863 0.417563439943 0.751368965792 + C 0.668306396753 0.659566773266 0.327339631376 + C 0.581940357563 0.741309179455 0.414256896507 + C 0.666340631073 0.334682818466 0.006769212801 + C 0.568804814274 0.421945733770 0.072923733614 + C 0.659443869208 0.671015770944 0.667908663776 + C 0.582336078289 0.756110066827 0.744823771825 + C 0.665585077837 0.002580234180 0.334660092612 + C 0.591110675632 0.082470925284 0.415466940658 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-231/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/zg_train_a7_physical_fd/disp-232/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/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/zg_train_a7_physical_fd/disp-232/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..218eb99588038c70b79aa88d28cb0afc1c17c303 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 232, + "prefix": "diamond-zg-A7-sc3-232", + "cell": "sc3", + "center": "ZG", + "direction": "transverse_05", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.0668588489279093, + "n_atoms": 54, + "sc_size": [ + 3, + 3, + 3 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..59cff248bdd17d68ee96a653cddfccb4303e26cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-232", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-232" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..342059bc1789b783a5a54821d93a631305a79f67 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/nscf.in @@ -0,0 +1,90 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc3-232' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 120 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997825559259 0.998123175352 0.995195864507 + C 0.908941283869 0.084373305888 0.082799808578 + C 0.007764375069 0.342771374958 0.670274698457 + C 0.919558384298 0.412540144082 0.756642415729 + C 0.007893283067 0.661115380590 0.343233472865 + C 0.913463482130 0.754834010653 0.415641345972 + C 0.003861304695 0.332506752564 0.000119033247 + C 0.913232182094 0.405203342975 0.090479193825 + C 0.986305150554 0.665167169822 0.674950566597 + C 0.908551351196 0.747474474586 0.749046915340 + C 0.000409263595 0.003152945550 0.333635704994 + C 0.913174830994 0.081686302667 0.415285029801 + C 0.993541876089 0.676664992861 0.994678862054 + C 0.911134947683 0.752292375883 0.084665394685 + C 0.995372908022 0.990021539679 0.674362943083 + C 0.923225119672 0.101997734097 0.742571892452 + C 0.004896039860 0.327186900705 0.335470642168 + C 0.916200499256 0.418162782795 0.408913169967 + C 0.340890182409 0.337032761294 0.999766282984 + C 0.261899355195 0.419763973614 0.082814837627 + C 0.324939833562 0.668643011346 0.657703369908 + C 0.245976238091 0.746886761890 0.739129886841 + C 0.321860140401 0.990858401340 0.318657717626 + C 0.248395109306 0.082735477753 0.412477753787 + C 0.335867527824 0.674691355213 0.990201801108 + C 0.245408804358 0.741341376271 0.075049553223 + C 0.336343146819 0.002528498717 0.674600560009 + C 0.250426086463 0.072458272952 0.761329315247 + C 0.338112641459 0.335213768159 0.328577445331 + C 0.254227736996 0.418198142261 0.428789020776 + C 0.330854848598 0.993966196507 0.000823018599 + C 0.245711433738 0.073668374051 0.079632497363 + C 0.341387272026 0.342151181094 0.664070990695 + C 0.258918962597 0.430826831892 0.746230649113 + C 0.333094662729 0.665281531301 0.337840986524 + C 0.255874123705 0.749046006988 0.419635871825 + C 0.663225788893 0.670218730050 0.998758864444 + C 0.588158848112 0.749822716604 0.086913413991 + C 0.674341069297 0.993584660095 0.669591459764 + C 0.585563444802 0.083936949139 0.760916153985 + C 0.671250362187 0.336914801010 0.327952292009 + C 0.580435034504 0.411029878375 0.416571342789 + C 0.660430477917 0.993036522287 0.999566000130 + C 0.587570719875 0.091689803725 0.085740532088 + C 0.668555367526 0.333112767205 0.677669638326 + C 0.586895654669 0.419279596237 0.754359230163 + C 0.669882639331 0.660778819933 0.326489297618 + C 0.581514805432 0.741237542195 0.413835224856 + C 0.668749293613 0.336815331347 0.006682387843 + C 0.573750261371 0.421805886851 0.073796711252 + C 0.659275907380 0.668295679732 0.668245874738 + C 0.581868786543 0.758141656157 0.744853766236 + C 0.662930958186 0.996773663647 0.336030167295 + C 0.590057192058 0.082946772868 0.416732431116 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..fe81c69e17868c47c0c53bc29e0f687875e36883 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc3-232' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2ec03f1cf28f5464ed5a8d610ebfeae113c42d11 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-232/scf.in @@ -0,0 +1,87 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc3-232' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 54 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -5.3209837466 0.0000000000 -5.3209837466 + 0.0000000000 5.3209837466 5.3209837466 + 5.3209837466 5.3209837466 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.997825559259 0.998123175352 0.995195864507 + C 0.908941283869 0.084373305888 0.082799808578 + C 0.007764375069 0.342771374958 0.670274698457 + C 0.919558384298 0.412540144082 0.756642415729 + C 0.007893283067 0.661115380590 0.343233472865 + C 0.913463482130 0.754834010653 0.415641345972 + C 0.003861304695 0.332506752564 0.000119033247 + C 0.913232182094 0.405203342975 0.090479193825 + C 0.986305150554 0.665167169822 0.674950566597 + C 0.908551351196 0.747474474586 0.749046915340 + C 0.000409263595 0.003152945550 0.333635704994 + C 0.913174830994 0.081686302667 0.415285029801 + C 0.993541876089 0.676664992861 0.994678862054 + C 0.911134947683 0.752292375883 0.084665394685 + C 0.995372908022 0.990021539679 0.674362943083 + C 0.923225119672 0.101997734097 0.742571892452 + C 0.004896039860 0.327186900705 0.335470642168 + C 0.916200499256 0.418162782795 0.408913169967 + C 0.340890182409 0.337032761294 0.999766282984 + C 0.261899355195 0.419763973614 0.082814837627 + C 0.324939833562 0.668643011346 0.657703369908 + C 0.245976238091 0.746886761890 0.739129886841 + C 0.321860140401 0.990858401340 0.318657717626 + C 0.248395109306 0.082735477753 0.412477753787 + C 0.335867527824 0.674691355213 0.990201801108 + C 0.245408804358 0.741341376271 0.075049553223 + C 0.336343146819 0.002528498717 0.674600560009 + C 0.250426086463 0.072458272952 0.761329315247 + C 0.338112641459 0.335213768159 0.328577445331 + C 0.254227736996 0.418198142261 0.428789020776 + C 0.330854848598 0.993966196507 0.000823018599 + C 0.245711433738 0.073668374051 0.079632497363 + C 0.341387272026 0.342151181094 0.664070990695 + C 0.258918962597 0.430826831892 0.746230649113 + C 0.333094662729 0.665281531301 0.337840986524 + C 0.255874123705 0.749046006988 0.419635871825 + C 0.663225788893 0.670218730050 0.998758864444 + C 0.588158848112 0.749822716604 0.086913413991 + C 0.674341069297 0.993584660095 0.669591459764 + C 0.585563444802 0.083936949139 0.760916153985 + C 0.671250362187 0.336914801010 0.327952292009 + C 0.580435034504 0.411029878375 0.416571342789 + C 0.660430477917 0.993036522287 0.999566000130 + C 0.587570719875 0.091689803725 0.085740532088 + C 0.668555367526 0.333112767205 0.677669638326 + C 0.586895654669 0.419279596237 0.754359230163 + C 0.669882639331 0.660778819933 0.326489297618 + C 0.581514805432 0.741237542195 0.413835224856 + C 0.668749293613 0.336815331347 0.006682387843 + C 0.573750261371 0.421805886851 0.073796711252 + C 0.659275907380 0.668295679732 0.668245874738 + C 0.581868786543 0.758141656157 0.744853766236 + C 0.662930958186 0.996773663647 0.336030167295 + C 0.590057192058 0.082946772868 0.416732431116 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-233/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/zg_train_a7_physical_fd/disp-234/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-234/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/zg_train_a7_physical_fd/disp-235/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-235/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/zg_train_a7_physical_fd/disp-236/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/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/zg_train_a7_physical_fd/disp-236/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..346824e30951d551faa4ca2709c734bd9b431b9f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 236, + "prefix": "diamond-zg-A7-sc4-236", + "cell": "sc4", + "center": "equil", + "direction": "zg_axis", + "delta_rms_ang": 0.02, + "actual_rms_from_center_ang": 0.02, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..c948b7101e5136fac1bfe2dbb46f8587de52f257 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-236", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-236" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4ea9edb3de5dcc7cab7d4fee700a01d2d7eb8eb4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-236' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001166656621 0.998652568277 0.001975500036 + C 0.938147882036 0.063165610245 0.063646974004 + C 0.001188527405 0.251530271952 0.752296880962 + C 0.939951117675 0.312658768776 0.811887589452 + C 0.002059147275 0.499029066718 0.501483121662 + C 0.938891201774 0.561948806342 0.562665457209 + C 0.003308713078 0.748429076156 0.253092298261 + C 0.936276322033 0.812834726465 0.310779302313 + C 0.998970320381 0.250247701439 0.999903465423 + C 0.937860519561 0.310594891732 0.065381599178 + C 0.998478515305 0.499031801408 0.748757234601 + C 0.938128855592 0.563375785646 0.812335654149 + C 0.999323846313 0.749793022616 0.499024600574 + C 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0000000000000000000000000000000000000000..0dda07f39d24ec3b261b3609bcab88db2d2f5e18 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-236' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bb514d6234bf5e5c63d0fc284a30d4b9407247de --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-236/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-236' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001166656621 0.998652568277 0.001975500036 + C 0.938147882036 0.063165610245 0.063646974004 + C 0.001188527405 0.251530271952 0.752296880962 + C 0.939951117675 0.312658768776 0.811887589452 + C 0.002059147275 0.499029066718 0.501483121662 + C 0.938891201774 0.561948806342 0.562665457209 + C 0.003308713078 0.748429076156 0.253092298261 + C 0.936276322033 0.812834726465 0.310779302313 + C 0.998970320381 0.250247701439 0.999903465423 + C 0.937860519561 0.310594891732 0.065381599178 + C 0.998478515305 0.499031801408 0.748757234601 + C 0.938128855592 0.563375785646 0.812335654149 + C 0.999323846313 0.749793022616 0.499024600574 + C 0.937510367317 0.816343287622 0.560240469741 + C 0.999740868079 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0.748925146030 0.750584096785 0.497192724844 + C 0.687068255686 0.813763066169 0.561338241344 + C 0.749224259192 0.999993056563 0.249488802902 + C 0.688069702976 0.063442721310 0.311542309423 + C 0.751435014448 0.501319544609 0.998536344182 + C 0.687070437643 0.560776912092 0.062181610354 + C 0.749986781604 0.749981834389 0.751262495324 + C 0.687692189253 0.814905769178 0.812074593437 + C 0.748433361958 0.998311543263 0.501910636725 + C 0.688167702089 0.062427295755 0.561844354906 + C 0.751091916861 0.250258569611 0.249460053426 + C 0.686976473586 0.311896268072 0.310139361371 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/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/zg_train_a7_physical_fd/disp-237/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..49930c62d61e92bbbb80330dafce7221730142f5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 237, + "prefix": "diamond-zg-A7-sc4-237", + "cell": "sc4", + "center": "equil", + "direction": "transverse_00", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..e954a4035939dcbb00d1bdaf082206d5652d8a74 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-237", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-237" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..fa013063adac6510f956a059026a23c6524d2dd8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-237' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999914476250 0.999010971579 0.001892714661 + C 0.936645648297 0.061605000280 0.062711148920 + C 0.000392122449 0.248921545737 0.750263104410 + C 0.937225126320 0.313862015416 0.812207578488 + C 0.000485665337 0.500977758461 0.501172866062 + C 0.936162555223 0.561120842153 0.562423128332 + C 0.000824231449 0.749560402096 0.250934906010 + C 0.935865507930 0.812020297091 0.310924010555 + C 0.001751709815 0.251821469864 0.000105784961 + C 0.937182855330 0.312049327068 0.062829932541 + C 0.997854117048 0.499594997282 0.749919547038 + C 0.936029402869 0.562413145970 0.810956932635 + C 0.999489257948 0.747867196918 0.500409903927 + C 0.938537113569 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0.687682205130 0.560495400895 0.814156762934 + C 0.750268502495 0.749460475243 0.500063021197 + C 0.689216264926 0.813498130341 0.564968275019 + C 0.751538309874 0.000422038551 0.250232664462 + C 0.687390228809 0.062670263765 0.313228461695 + C 0.750935630997 0.499809907626 0.001162513541 + C 0.685781125078 0.563275988192 0.061216780735 + C 0.749750904869 0.749244348091 0.748968016422 + C 0.689904853117 0.813901415877 0.813006622909 + C 0.749633621467 0.999568647481 0.499402978773 + C 0.686465403435 0.062998115361 0.563005099849 + C 0.750539659790 0.250526244514 0.250112099469 + C 0.688145410954 0.313718470698 0.312713824758 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7913d3c5454f5f98284787f31b46aa67e163f2a7 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-237' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..4b05a267fd4e8de84cafd9c6747fe3661ff156bf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-237/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-237' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999914476250 0.999010971579 0.001892714661 + C 0.936645648297 0.061605000280 0.062711148920 + C 0.000392122449 0.248921545737 0.750263104410 + C 0.937225126320 0.313862015416 0.812207578488 + C 0.000485665337 0.500977758461 0.501172866062 + C 0.936162555223 0.561120842153 0.562423128332 + C 0.000824231449 0.749560402096 0.250934906010 + C 0.935865507930 0.812020297091 0.310924010555 + C 0.001751709815 0.251821469864 0.000105784961 + C 0.937182855330 0.312049327068 0.062829932541 + C 0.997854117048 0.499594997282 0.749919547038 + C 0.936029402869 0.562413145970 0.810956932635 + C 0.999489257948 0.747867196918 0.500409903927 + C 0.938537113569 0.813700428245 0.562154176931 + C 0.999880590304 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0.750268502495 0.749460475243 0.500063021197 + C 0.689216264926 0.813498130341 0.564968275019 + C 0.751538309874 0.000422038551 0.250232664462 + C 0.687390228809 0.062670263765 0.313228461695 + C 0.750935630997 0.499809907626 0.001162513541 + C 0.685781125078 0.563275988192 0.061216780735 + C 0.749750904869 0.749244348091 0.748968016422 + C 0.689904853117 0.813901415877 0.813006622909 + C 0.749633621467 0.999568647481 0.499402978773 + C 0.686465403435 0.062998115361 0.563005099849 + C 0.750539659790 0.250526244514 0.250112099469 + C 0.688145410954 0.313718470698 0.312713824758 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/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/zg_train_a7_physical_fd/disp-238/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..ae716357d16cab2b3370fad884eb678c6d4b0b34 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 238, + "prefix": "diamond-zg-A7-sc4-238", + "cell": "sc4", + "center": "equil", + "direction": "transverse_00", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015000000000000001, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..190e59864025dc2a2c7f4747557a70c39534d089 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-238", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-238" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..54cac7dc7b038b1a5e2446a9612703d64d8c9765 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-238' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000085523750 0.000989028421 0.998107285339 + C 0.938354351527 0.063394999896 0.062288851256 + C 0.999607877551 0.251078454968 0.749736894885 + C 0.937774873503 0.311137985465 0.812792420983 + C 0.999514334663 0.499022240130 0.498827135347 + C 0.938837446010 0.563879158023 0.562576871845 + C 0.999175768551 0.750439597200 0.249065094695 + C 0.939134491894 0.812979702381 0.314075990326 + C 0.998248290185 0.248178530841 0.999894215039 + C 0.937817144494 0.312950673813 0.062170067635 + C 0.002145884362 0.500405002718 0.750080453667 + C 0.938970598364 0.562586854207 0.814043068246 + C 0.000510742052 0.752132802377 0.499590097482 + C 0.936462887665 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0.687317795399 0.564504599281 0.810843237947 + C 0.749731498209 0.750539525462 0.499936978803 + C 0.685783735603 0.811501870539 0.560031725157 + C 0.748461689421 0.999577961449 0.249767336243 + C 0.687609771720 0.062329737821 0.311771537777 + C 0.749064368298 0.500190090964 0.998837486459 + C 0.689218874041 0.561724010575 0.063783219441 + C 0.750249094426 0.750755651205 0.751031982873 + C 0.685095146002 0.811098583595 0.811993376563 + C 0.750366377828 0.000431352519 0.500597019818 + C 0.688534595684 0.062001884815 0.561994898918 + C 0.749460339505 0.249473753372 0.249887901236 + C 0.686854589575 0.311281528773 0.312286174713 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3560cd2af642b28d806d21c10e51728922ba232d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-238' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..64806aed3b84332434cc8018f2b2722a49411007 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-238/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-238' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000085523750 0.000989028421 0.998107285339 + C 0.938354351527 0.063394999896 0.062288851256 + C 0.999607877551 0.251078454968 0.749736894885 + C 0.937774873503 0.311137985465 0.812792420983 + C 0.999514334663 0.499022240130 0.498827135347 + C 0.938837446010 0.563879158023 0.562576871845 + C 0.999175768551 0.750439597200 0.249065094695 + C 0.939134491894 0.812979702381 0.314075990326 + C 0.998248290185 0.248178530841 0.999894215039 + C 0.937817144494 0.312950673813 0.062170067635 + C 0.002145884362 0.500405002718 0.750080453667 + C 0.938970598364 0.562586854207 0.814043068246 + C 0.000510742052 0.752132802377 0.499590097482 + C 0.936462887665 0.811299572636 0.562845823245 + C 0.000119409696 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0.312678581125 + C 0.751014243535 0.751284905059 0.000155601162 + C 0.687850023925 0.814071601096 0.061292568394 + C 0.750583022432 0.999793235264 0.749865545146 + C 0.687690584171 0.062544694828 0.812576470394 + C 0.749351727565 0.249519653466 0.499584957599 + C 0.685569337684 0.311241649173 0.560947558790 + C 0.748974453278 0.500757060681 0.249897174080 + C 0.688014976674 0.561660845207 0.314932488134 + C 0.750231792718 0.000741922580 0.999548028587 + C 0.686571692961 0.061520795778 0.062256310573 + C 0.748119122874 0.249711707712 0.748680841708 + C 0.687083558069 0.313853580227 0.812044651148 + C 0.750030139674 0.498375619759 0.499801929571 + C 0.687711188769 0.563052107408 0.560712620488 + C 0.750328499527 0.749754196921 0.250461753526 + C 0.686702369673 0.811517652106 0.313944295325 + C 0.750683000246 0.253439655585 0.999738863566 + C 0.688083247400 0.312676993547 0.063410036078 + C 0.750639713418 0.501184163906 0.750336422842 + C 0.687317795399 0.564504599281 0.810843237947 + C 0.749731498209 0.750539525462 0.499936978803 + C 0.685783735603 0.811501870539 0.560031725157 + C 0.748461689421 0.999577961449 0.249767336243 + C 0.687609771720 0.062329737821 0.311771537777 + C 0.749064368298 0.500190090964 0.998837486459 + C 0.689218874041 0.561724010575 0.063783219441 + C 0.750249094426 0.750755651205 0.751031982873 + C 0.685095146002 0.811098583595 0.811993376563 + C 0.750366377828 0.000431352519 0.500597019818 + C 0.688534595684 0.062001884815 0.561994898918 + C 0.749460339505 0.249473753372 0.249887901236 + C 0.686854589575 0.311281528773 0.312286174713 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-239/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/zg_train_a7_physical_fd/disp-240/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-240/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/zg_train_a7_physical_fd/disp-241/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/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/zg_train_a7_physical_fd/disp-241/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..55d4e110afc229dc4b51ecdab5544bab29152f8e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 241, + "prefix": "diamond-zg-A7-sc4-241", + "cell": "sc4", + "center": "equil", + "direction": "transverse_02", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..f1f5a51f8433bbe916a4ef6092deedd7cc955573 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-241", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-241" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..ebc8256b5e51280344d20f72e3525c6e6743d01d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-241' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998913553030 0.998330647411 0.999493578670 + C 0.939424835504 0.064747011614 0.062252588407 + C 0.999790290425 0.249887002533 0.749871867711 + C 0.936474082348 0.310430181372 0.813135928788 + C 0.000138090427 0.498054032111 0.502320989104 + C 0.935594312625 0.562490757568 0.561302601386 + C 0.000050993586 0.750358928451 0.250948268485 + C 0.936151103556 0.812465669460 0.311699749095 + C 0.000735949737 0.250067365721 0.998978816944 + C 0.936949300977 0.311691694405 0.062893265615 + C 0.001184329932 0.500954943163 0.749507092564 + C 0.938421093421 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0.687733770003 0.311624623461 0.062737028694 + C 0.751056185024 0.501130527805 0.750045302399 + C 0.686931115607 0.561083999423 0.814523001077 + C 0.749379627685 0.749623495348 0.498008540980 + C 0.687151992212 0.812868123065 0.563062543477 + C 0.748715651062 0.000465314241 0.248442640660 + C 0.688599605519 0.062973008979 0.312594478047 + C 0.749517609960 0.499564037703 0.001365129920 + C 0.687026642803 0.561112166013 0.062884757722 + C 0.750687738104 0.749083450751 0.750395650808 + C 0.687613074034 0.812518775208 0.812530386065 + C 0.751462634006 0.001441704800 0.499535163640 + C 0.687413168451 0.061660464091 0.564437980171 + C 0.751133624651 0.249243959672 0.250783827924 + C 0.688369766365 0.312660777794 0.311372858611 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..2db1bbf43a9621adaf216b73dda624dbefe9d099 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-241' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..819249bcfd928816b48b2319b0a8a392659924d1 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-241/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-241' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.998913553030 0.998330647411 0.999493578670 + C 0.939424835504 0.064747011614 0.062252588407 + C 0.999790290425 0.249887002533 0.749871867711 + C 0.936474082348 0.310430181372 0.813135928788 + C 0.000138090427 0.498054032111 0.502320989104 + C 0.935594312625 0.562490757568 0.561302601386 + C 0.000050993586 0.750358928451 0.250948268485 + C 0.936151103556 0.812465669460 0.311699749095 + C 0.000735949737 0.250067365721 0.998978816944 + C 0.936949300977 0.311691694405 0.062893265615 + C 0.001184329932 0.500954943163 0.749507092564 + C 0.938421093421 0.562678306000 0.811320529798 + C 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0.062737028694 + C 0.751056185024 0.501130527805 0.750045302399 + C 0.686931115607 0.561083999423 0.814523001077 + C 0.749379627685 0.749623495348 0.498008540980 + C 0.687151992212 0.812868123065 0.563062543477 + C 0.748715651062 0.000465314241 0.248442640660 + C 0.688599605519 0.062973008979 0.312594478047 + C 0.749517609960 0.499564037703 0.001365129920 + C 0.687026642803 0.561112166013 0.062884757722 + C 0.750687738104 0.749083450751 0.750395650808 + C 0.687613074034 0.812518775208 0.812530386065 + C 0.751462634006 0.001441704800 0.499535163640 + C 0.687413168451 0.061660464091 0.564437980171 + C 0.751133624651 0.249243959672 0.250783827924 + C 0.688369766365 0.312660777794 0.311372858611 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/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/zg_train_a7_physical_fd/disp-242/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..88b48bfe51a077b7cf0a9d5fea2c3c35f91f0ccd --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 242, + "prefix": "diamond-zg-A7-sc4-242", + "cell": "sc4", + "center": "equil", + "direction": "transverse_02", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9c41b9ba181db07ae9ef2e9026cf40b7ff042401 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-242", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-242" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..1d70fc91ec14a202c301fa2b6f2fa8652821e18e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-242' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001086446970 0.001669352589 0.000506421330 + C 0.935575164319 0.060252988562 0.062747411769 + C 0.000209709575 0.250112998172 0.750128131585 + C 0.938525917476 0.314569819509 0.811864070684 + C 0.999861909573 0.501945966479 0.497679012306 + C 0.939405688608 0.562509242608 0.563697398790 + C 0.999949006414 0.749641070844 0.249051732220 + C 0.938848896268 0.812534330011 0.313300251786 + C 0.999264050263 0.249932634984 0.001021183056 + C 0.938050698847 0.313308306476 0.062106734561 + C 0.998815671477 0.499045056837 0.750492908140 + C 0.936578907812 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b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..8f3139424f834bcad115c3163628cd0d0881ac87 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-242' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..6443f47ed39dd098bd6de1d7bdcb689f72dfa23e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-242/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-242' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.001086446970 0.001669352589 0.000506421330 + C 0.935575164319 0.060252988562 0.062747411769 + C 0.000209709575 0.250112998172 0.750128131585 + C 0.938525917476 0.314569819509 0.811864070684 + C 0.999861909573 0.501945966479 0.497679012306 + C 0.939405688608 0.562509242608 0.563697398790 + C 0.999949006414 0.749641070844 0.249051732220 + C 0.938848896268 0.812534330011 0.313300251786 + C 0.999264050263 0.249932634984 0.001021183056 + C 0.938050698847 0.313308306476 0.062106734561 + C 0.998815671477 0.499045056837 0.750492908140 + C 0.936578907812 0.562321694176 0.813679471083 + C 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0.062262972892 + C 0.748943815681 0.498869472195 0.749954698306 + C 0.688068884922 0.563916000753 0.810476999804 + C 0.750620373020 0.750376505357 0.501991459020 + C 0.687848008317 0.812131877816 0.561937456699 + C 0.751284348233 0.999534685759 0.251557360045 + C 0.686400395010 0.062026992607 0.312405521425 + C 0.750482389335 0.500435960888 0.998634870080 + C 0.687973356316 0.563887832754 0.062115242454 + C 0.749312261191 0.750916548544 0.749604348487 + C 0.687386925085 0.812481224264 0.812469613407 + C 0.748537365290 0.998558295200 0.500464834951 + C 0.687586830668 0.063339536085 0.560562018595 + C 0.748866374644 0.250756038213 0.249216172781 + C 0.686630234164 0.312339221678 0.313627140860 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/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/zg_train_a7_physical_fd/disp-243/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..4911adf18e9c48a604e971b1ff3f349a60898513 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 243, + "prefix": "diamond-zg-A7-sc4-243", + "cell": "sc4", + "center": "equil", + "direction": "transverse_03", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9c89b33e52dbcccdf3d9e1903ede703754a39a42 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-243", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-243" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..7b1fb3f97e541cde3a16a65b3e581e97fddd1850 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-243' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999883433861 0.001127820925 0.999423593008 + C 0.937778967574 0.063054612165 0.062325581138 + C 0.999665489221 0.249167843137 0.751219733109 + C 0.939532196217 0.313121583918 0.813882828393 + C 0.999648757321 0.500348327931 0.499176442725 + C 0.937686972797 0.561484945252 0.563133210825 + C 0.999046822975 0.750279570479 0.250382016987 + C 0.938084065327 0.812577207616 0.310624560286 + C 0.999902702795 0.251210699858 0.999912145014 + C 0.936734991039 0.312949779901 0.061984156665 + C 0.000043523558 0.501515820084 0.750032597302 + C 0.936533418372 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0.688588666988 0.313982000913 0.062136758672 + C 0.750842159995 0.500734568136 0.749374253843 + C 0.686017128423 0.561831734059 0.812979639060 + C 0.749715785268 0.749640029463 0.500218047168 + C 0.688401690471 0.814963884305 0.562481959586 + C 0.749680010819 0.998973188192 0.251045454223 + C 0.688343077629 0.063961527478 0.311881129794 + C 0.748392667250 0.499514216542 0.000483302929 + C 0.689196870676 0.564018281779 0.061783534203 + C 0.749889247685 0.749774312060 0.751013747091 + C 0.686341976743 0.811675831398 0.811303671395 + C 0.750429808909 0.998736451995 0.501319446805 + C 0.686863369373 0.062837738096 0.562383896808 + C 0.750201881355 0.249828141569 0.249681831949 + C 0.688642777595 0.314076468541 0.313301411125 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..bbac69cc18259e3879c20406324641cd74fd3121 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-243' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f5d7d184dadb06f67752070b75626de24385495c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-243/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-243' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999883433861 0.001127820925 0.999423593008 + C 0.937778967574 0.063054612165 0.062325581138 + C 0.999665489221 0.249167843137 0.751219733109 + C 0.939532196217 0.313121583918 0.813882828393 + C 0.999648757321 0.500348327931 0.499176442725 + C 0.937686972797 0.561484945252 0.563133210825 + C 0.999046822975 0.750279570479 0.250382016987 + C 0.938084065327 0.812577207616 0.310624560286 + C 0.999902702795 0.251210699858 0.999912145014 + C 0.936734991039 0.312949779901 0.061984156665 + C 0.000043523558 0.501515820084 0.750032597302 + C 0.936533418372 0.560640803901 0.812123681071 + C 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0.062136758672 + C 0.750842159995 0.500734568136 0.749374253843 + C 0.686017128423 0.561831734059 0.812979639060 + C 0.749715785268 0.749640029463 0.500218047168 + C 0.688401690471 0.814963884305 0.562481959586 + C 0.749680010819 0.998973188192 0.251045454223 + C 0.688343077629 0.063961527478 0.311881129794 + C 0.748392667250 0.499514216542 0.000483302929 + C 0.689196870676 0.564018281779 0.061783534203 + C 0.749889247685 0.749774312060 0.751013747091 + C 0.686341976743 0.811675831398 0.811303671395 + C 0.750429808909 0.998736451995 0.501319446805 + C 0.686863369373 0.062837738096 0.562383896808 + C 0.750201881355 0.249828141569 0.249681831949 + C 0.688642777595 0.314076468541 0.313301411125 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/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/zg_train_a7_physical_fd/disp-244/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..f60dfa57c68f27a69abc920cc4a48ae7c43c49e5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 244, + "prefix": "diamond-zg-A7-sc4-244", + "cell": "sc4", + "center": "equil", + "direction": "transverse_03", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6bae2b7c3a2fc5b3878d3818ec4d8d70b1e23160 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-244", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-244" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..24344df161ea12072e9482eda915ec786952d0b6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-244' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000116566139 0.998872179075 0.000576406992 + C 0.937221032250 0.061945388011 0.062674419038 + C 0.000334510779 0.250832157568 0.748780266186 + C 0.935467803607 0.311878416963 0.811117171078 + C 0.000351242679 0.499651670659 0.500823558684 + C 0.937313028436 0.563515054924 0.561866789351 + C 0.000953177025 0.749720428816 0.249617983718 + C 0.936915934497 0.812422791856 0.314375440595 + C 0.000097297205 0.248789300846 0.000087854986 + C 0.938265008785 0.312050220980 0.063015843512 + C 0.999956477851 0.498484179916 0.749967403403 + C 0.938466582861 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0.686411333540 0.311017998558 0.062863242914 + C 0.749157840710 0.499265431864 0.750625746862 + C 0.688982872106 0.563168266117 0.812020361821 + C 0.750284215437 0.750359971241 0.499781952832 + C 0.686598310057 0.810036116576 0.562518040590 + C 0.750319988476 0.001026811808 0.248954546482 + C 0.686656922900 0.061038474108 0.313118869677 + C 0.751607332045 0.500485782048 0.999516697071 + C 0.685803128443 0.560981716988 0.063216465973 + C 0.750110751610 0.750225687235 0.748986252205 + C 0.688658022376 0.813324168073 0.813696328076 + C 0.749570190387 0.001263548005 0.498680551785 + C 0.688136629746 0.062162262080 0.562616101959 + C 0.749798117940 0.250171856317 0.250318168755 + C 0.686357222934 0.310923530930 0.311698588346 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..7360d88f7dd67266795e976c306656f48b78bd69 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-244' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..3d05ae519b702504a6a23f17e38afd8c19a6cb0c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-244/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-244' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000116566139 0.998872179075 0.000576406992 + C 0.937221032250 0.061945388011 0.062674419038 + C 0.000334510779 0.250832157568 0.748780266186 + C 0.935467803607 0.311878416963 0.811117171078 + C 0.000351242679 0.499651670659 0.500823558684 + C 0.937313028436 0.563515054924 0.561866789351 + C 0.000953177025 0.749720428816 0.249617983718 + C 0.936915934497 0.812422791856 0.314375440595 + C 0.000097297205 0.248789300846 0.000087854986 + C 0.938265008785 0.312050220980 0.063015843512 + C 0.999956477851 0.498484179916 0.749967403403 + C 0.938466582861 0.564359196275 0.812876319810 + C 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0.062863242914 + C 0.749157840710 0.499265431864 0.750625746862 + C 0.688982872106 0.563168266117 0.812020361821 + C 0.750284215437 0.750359971241 0.499781952832 + C 0.686598310057 0.810036116576 0.562518040590 + C 0.750319988476 0.001026811808 0.248954546482 + C 0.686656922900 0.061038474108 0.313118869677 + C 0.751607332045 0.500485782048 0.999516697071 + C 0.685803128443 0.560981716988 0.063216465973 + C 0.750110751610 0.750225687235 0.748986252205 + C 0.688658022376 0.813324168073 0.813696328076 + C 0.749570190387 0.001263548005 0.498680551785 + C 0.688136629746 0.062162262080 0.562616101959 + C 0.749798117940 0.250171856317 0.250318168755 + C 0.686357222934 0.310923530930 0.311698588346 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/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/zg_train_a7_physical_fd/disp-245/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..cde457e962fb2d0a7a6361f02a49e42bb6e3c174 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 245, + "prefix": "diamond-zg-A7-sc4-245", + "cell": "sc4", + "center": "equil", + "direction": "transverse_04", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6ccee7de70a60a675d6ff21be489c2fc23994a27 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-245", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-245" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..42567a71db2733c2fb21ba305435a0efbd569a2e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-245' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999622107109 0.998718739680 0.999610528010 + C 0.939080286804 0.063329667669 0.064104451156 + C 0.000533938058 0.249529376201 0.749719438860 + C 0.935930691125 0.311498829699 0.812235948800 + C 0.999615710062 0.499563050303 0.499379137066 + C 0.937683589462 0.560777112059 0.565614776242 + C 0.999221789656 0.749878536848 0.248973401162 + C 0.937539196132 0.814146884025 0.310347210369 + C 0.000614431285 0.250907578491 0.000855770696 + C 0.936667866206 0.313046554230 0.060026572610 + C 0.000482839401 0.500847656593 0.749723802274 + C 0.937996290530 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0.686787340949 0.313686701470 0.061589086437 + C 0.748467939866 0.500463358661 0.748823657061 + C 0.690910339709 0.563506708849 0.812653808729 + C 0.750903028797 0.750419952570 0.501497847077 + C 0.684930467648 0.812409429767 0.561224249449 + C 0.752299815655 0.002098561759 0.249522165765 + C 0.689174438729 0.063861215386 0.313044232790 + C 0.749916838088 0.499831543742 0.999228574406 + C 0.688583328955 0.562855141101 0.062756825799 + C 0.750339736068 0.750517221133 0.751172506863 + C 0.686827580799 0.812861285990 0.810688767446 + C 0.749714822878 0.001256076164 0.498054823176 + C 0.689292915862 0.064168361088 0.561795434032 + C 0.750532240276 0.249669064289 0.251382824933 + C 0.686601098319 0.312341293332 0.312706388169 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..ddf3f75129086bbbd16958d6b297c48584a1092b --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-245' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..b063741699d4ef4f568b19650945f3a35f9377ae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-245/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-245' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.999622107109 0.998718739680 0.999610528010 + C 0.939080286804 0.063329667669 0.064104451156 + C 0.000533938058 0.249529376201 0.749719438860 + C 0.935930691125 0.311498829699 0.812235948800 + C 0.999615710062 0.499563050303 0.499379137066 + C 0.937683589462 0.560777112059 0.565614776242 + C 0.999221789656 0.749878536848 0.248973401162 + C 0.937539196132 0.814146884025 0.310347210369 + C 0.000614431285 0.250907578491 0.000855770696 + C 0.936667866206 0.313046554230 0.060026572610 + C 0.000482839401 0.500847656593 0.749723802274 + C 0.937996290530 0.561478640364 0.813439573282 + C 0.000990777315 0.751833699877 0.500124651747 + C 0.936740120907 0.812105589775 0.562481878626 + C 0.000574530383 0.999735120843 0.250366519665 + C 0.937615208957 0.062329170761 0.311420034495 + C 0.001672172855 0.500745131499 0.000754101456 + C 0.937583787670 0.561835505124 0.063284331044 + C 0.001752422246 0.751448537470 0.749467378805 + C 0.936259020455 0.811015872786 0.813508327878 + C 0.001658882301 0.001939990685 0.499296857262 + C 0.937178442658 0.061512156132 0.563744560433 + C 0.999630048974 0.250030320154 0.249504065036 + C 0.936573350416 0.313112524761 0.311106941233 + C 0.999304816201 0.746913054811 0.000735380086 + C 0.938038365375 0.812898105485 0.062605747945 + C 0.000510429277 0.999318503731 0.751825026336 + C 0.940441047535 0.063558330644 0.812628254346 + C 0.001030250327 0.250893453299 0.499621727263 + C 0.937759867062 0.312249481496 0.562843117808 + C 0.000153733472 0.497514473834 0.250522181223 + C 0.938377522194 0.562231067221 0.313001153106 + C 0.249481267735 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0.814095896718 0.563112261941 + C 0.501396087774 0.001253000765 0.251217261771 + C 0.436861597566 0.063172013520 0.312185998216 + C 0.750640464712 0.749588872930 0.001096360810 + C 0.688554820824 0.812739090799 0.061746093517 + C 0.749561704427 0.000583555959 0.751027251704 + C 0.687897641832 0.063187485384 0.814633391029 + C 0.750441134511 0.250180568629 0.500835185839 + C 0.687995246454 0.311734798468 0.563521740665 + C 0.750462218920 0.498151941604 0.250355709535 + C 0.686135137729 0.561188121738 0.312171103985 + C 0.749955136724 0.000924210523 0.999681783767 + C 0.686548137582 0.062556426192 0.062437495195 + C 0.750056087262 0.248216537104 0.752744062664 + C 0.686733428215 0.312973272931 0.811590254271 + C 0.749656838797 0.500812442749 0.497713091303 + C 0.686638763981 0.563425040924 0.562110791118 + C 0.749020401876 0.751239050257 0.248097951632 + C 0.686300008916 0.811281274902 0.311668819030 + C 0.750177344417 0.250339921108 0.999761267822 + C 0.686787340949 0.313686701470 0.061589086437 + C 0.748467939866 0.500463358661 0.748823657061 + C 0.690910339709 0.563506708849 0.812653808729 + C 0.750903028797 0.750419952570 0.501497847077 + C 0.684930467648 0.812409429767 0.561224249449 + C 0.752299815655 0.002098561759 0.249522165765 + C 0.689174438729 0.063861215386 0.313044232790 + C 0.749916838088 0.499831543742 0.999228574406 + C 0.688583328955 0.562855141101 0.062756825799 + C 0.750339736068 0.750517221133 0.751172506863 + C 0.686827580799 0.812861285990 0.810688767446 + C 0.749714822878 0.001256076164 0.498054823176 + C 0.689292915862 0.064168361088 0.561795434032 + C 0.750532240276 0.249669064289 0.251382824933 + C 0.686601098319 0.312341293332 0.312706388169 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/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/zg_train_a7_physical_fd/disp-246/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..29af4f3cb1a1ddc2e6c1142e8b9611e3d02bdf5d --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 246, + "prefix": "diamond-zg-A7-sc4-246", + "cell": "sc4", + "center": "equil", + "direction": "transverse_04", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..a7dcbcde019a2f7a7815c727e66e7641eb9d76a5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-246", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-246" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..9e2b1c299655f9a4889a7bfaf4b3f312fa6165cf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-246' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000377892891 0.001281260320 0.000389471990 + C 0.935919713020 0.061670332508 0.060895549020 + C 0.999466061942 0.250470624504 0.750280560436 + C 0.939069308699 0.313501171182 0.812764050671 + C 0.000384289938 0.500436948288 0.500620864344 + C 0.937316411772 0.564222888118 0.559385223934 + C 0.000778210344 0.750121462447 0.251026599543 + C 0.937460803692 0.810853115446 0.314652790512 + C 0.999385568715 0.249092422214 0.999144229304 + C 0.938332133618 0.311953446651 0.064973427566 + C 0.999517162009 0.499152343407 0.750276198430 + C 0.937003710703 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0.688212659579 0.311313298002 0.063410915149 + C 0.751532060839 0.499536641339 0.751176343644 + C 0.684089660820 0.561493291327 0.812346192152 + C 0.749096971908 0.749580048135 0.498502152923 + C 0.690069532881 0.812590571114 0.563775750728 + C 0.747700183640 0.997901438241 0.250477834939 + C 0.685825561800 0.061138786200 0.311955766682 + C 0.750083161207 0.500168454849 0.000771425594 + C 0.686416670164 0.562144857666 0.062243174377 + C 0.749660263227 0.749482778162 0.748827492432 + C 0.688172418320 0.812138713481 0.814311232026 + C 0.750285176417 0.998743923836 0.501945175414 + C 0.685707083257 0.060831639088 0.563204564735 + C 0.749467759019 0.250330933597 0.248617175771 + C 0.688398902210 0.312658706140 0.312293611302 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..932a76c606441e665a3dfa8f53665d1a870324b4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-246' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..a54ed7fc7096333965cfa209b30d765bd8378477 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-246/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-246' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.000377892891 0.001281260320 0.000389471990 + C 0.935919713020 0.061670332508 0.060895549020 + C 0.999466061942 0.250470624504 0.750280560436 + C 0.939069308699 0.313501171182 0.812764050671 + C 0.000384289938 0.500436948288 0.500620864344 + C 0.937316411772 0.564222888118 0.559385223934 + C 0.000778210344 0.750121462447 0.251026599543 + C 0.937460803692 0.810853115446 0.314652790512 + C 0.999385568715 0.249092422214 0.999144229304 + C 0.938332133618 0.311953446651 0.064973427566 + C 0.999517162009 0.499152343407 0.750276198430 + C 0.937003710703 0.563521359813 0.811560427599 + C 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0.063410915149 + C 0.751532060839 0.499536641339 0.751176343644 + C 0.684089660820 0.561493291327 0.812346192152 + C 0.749096971908 0.749580048135 0.498502152923 + C 0.690069532881 0.812590571114 0.563775750728 + C 0.747700183640 0.997901438241 0.250477834939 + C 0.685825561800 0.061138786200 0.311955766682 + C 0.750083161207 0.500168454849 0.000771425594 + C 0.686416670164 0.562144857666 0.062243174377 + C 0.749660263227 0.749482778162 0.748827492432 + C 0.688172418320 0.812138713481 0.814311232026 + C 0.750285176417 0.998743923836 0.501945175414 + C 0.685707083257 0.060831639088 0.563204564735 + C 0.749467759019 0.250330933597 0.248617175771 + C 0.688398902210 0.312658706140 0.312293611302 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-247/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/zg_train_a7_physical_fd/disp-248/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-248/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/zg_train_a7_physical_fd/disp-249/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/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/zg_train_a7_physical_fd/disp-249/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..8945ae9652487de62f5fbc0062320540b17ec686 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 249, + "prefix": "diamond-zg-A7-sc4-249", + "cell": "sc4", + "center": "ZG", + "direction": "zg_axis", + "delta_rms_ang": -0.01, + "actual_rms_from_center_ang": 0.01, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_zg_axis" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1e5df8e39ab1f1d33e687cab25a2cad873206207 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-249", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-249" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..3941193041b76da7e3929e5a9a784decdf532970 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-249' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003158325542 0.996351809950 0.005348278308 + C 0.939253874255 0.064301613565 0.065605252746 + C 0.003217535179 0.254142466760 0.756218336768 + C 0.944135680264 0.312929467429 0.810842163101 + C 0.005574519049 0.497371085788 0.504015286756 + C 0.941266223896 0.561007423677 0.562948043401 + C 0.008957403522 0.745746761960 0.258371727427 + C 0.934187097248 0.813405829728 0.307841753799 + C 0.997212298728 0.250670230352 0.999738766823 + C 0.938475912778 0.307342040506 0.070301313216 + C 0.995880859235 0.497378488069 0.746635635162 + C 0.939202363748 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b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..3a263ccb4437e38a7e4703eb87a1ee2383abff20 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-249' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..bdac23e7ab55f3ba237301200ec57be6bad18aa4 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-249/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-249' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + 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mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-252/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/zg_train_a7_physical_fd/disp-253/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-253/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/zg_train_a7_physical_fd/disp-254/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-254/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/zg_train_a7_physical_fd/disp-255/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-255/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/zg_train_a7_physical_fd/disp-256/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-256/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/zg_train_a7_physical_fd/disp-257/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/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/zg_train_a7_physical_fd/disp-257/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..87787504e694752bb560a60bb4f51b571de206bc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 257, + "prefix": "diamond-zg-A7-sc4-257", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_02", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..1712f423ec3a5e49ac253e154a0051f4c6d3d85a --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-257", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-257" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..4210e279923b50baf925de515ddac6ff9b0a71ae --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-257' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002655206883 0.994008741499 0.005829606996 + C 0.941502650910 0.066881430169 0.065931328023 + C 0.003602089306 0.254794604740 0.757238645488 + C 0.944335321581 0.310939032528 0.811171887011 + C 0.006742183113 0.494939652315 0.507077835633 + C 0.940056136483 0.560722584284 0.561833373259 + C 0.010662753647 0.745320229018 0.260866144514 + C 0.932226361953 0.813538862818 0.306181153390 + C 0.997433408655 0.250861446264 0.998669316479 + C 0.938105473667 0.305581180116 0.072135378288 + C 0.996304445762 0.497849331937 0.745521344498 + C 0.940437884040 0.565486809183 0.810793540347 + C 0.996098203828 0.747596249109 0.498550470119 + C 0.938273481731 0.824571655463 0.555000081164 + C 0.000879208990 0.006837359334 0.246069753048 + C 0.932096372901 0.062517570128 0.305979897136 + C 0.003170457057 0.500635261596 0.999306145652 + C 0.933759969354 0.560441836419 0.058340036729 + C 0.994003380414 0.747722053644 0.742050505678 + C 0.941563511804 0.813449374849 0.818512446334 + C 0.995737687884 0.005730783841 0.497082521514 + C 0.937589666055 0.073529573140 0.555506100577 + C 0.000100651555 0.254824091049 0.247929474858 + C 0.935261957966 0.308404512627 0.312022612000 + C 0.004199330559 0.748258504112 0.010195557262 + C 0.945229788315 0.815957050584 0.066850350102 + C 0.001122633146 0.999029572590 0.749481027332 + C 0.936170693666 0.063268876340 0.806571056319 + C 0.998732366824 0.253691943109 0.492643788934 + C 0.942155460981 0.310896142016 0.559232913962 + C 0.996921861321 0.497094006334 0.242844021091 + C 0.940559572509 0.558256715687 0.314401965090 + C 0.249545052182 0.246538633984 0.997899551334 + C 0.183157723837 0.313625202510 0.059415999844 + C 0.251132277253 0.493918484401 0.755211176991 + C 0.189074382403 0.560668842612 0.816888291540 + C 0.240111145805 0.752186639445 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0.746227555846 0.000442686653 0.246803213537 + C 0.690426680161 0.065996189173 0.309523037599 + C 0.754119955036 0.503795788460 0.996670932639 + C 0.685648828003 0.555585439542 0.061863712754 + C 0.750645241342 0.749024832000 0.754444897353 + C 0.688229370818 0.820234316090 0.811166112439 + C 0.746437935247 0.996026047106 0.505663161505 + C 0.689554552810 0.061426925002 0.562335275617 + C 0.754635570689 0.250072901656 0.249052194103 + C 0.686690583274 0.310724102381 0.303801815882 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..865467738e4fc1585fdc370fa093b8cd327b66d8 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-257' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..9745b04b5d94c9027c89d9940ba338cef359e8bc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-257/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-257' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.002655206883 0.994008741499 0.005829606996 + C 0.941502650910 0.066881430169 0.065931328023 + C 0.003602089306 0.254794604740 0.757238645488 + C 0.944335321581 0.310939032528 0.811171887011 + C 0.006742183113 0.494939652315 0.507077835633 + C 0.940056136483 0.560722584284 0.561833373259 + C 0.010662753647 0.745320229018 0.260866144514 + C 0.932226361953 0.813538862818 0.306181153390 + C 0.997433408655 0.250861446264 0.998669316479 + C 0.938105473667 0.305581180116 0.072135378288 + C 0.996304445762 0.497849331937 0.745521344498 + C 0.940437884040 0.565486809183 0.810793540347 + C 0.996098203828 0.747596249109 0.498550470119 + C 0.938273481731 0.824571655463 0.555000081164 + C 0.000879208990 0.006837359334 0.246069753048 + C 0.932096372901 0.062517570128 0.305979897136 + C 0.003170457057 0.500635261596 0.999306145652 + C 0.933759969354 0.560441836419 0.058340036729 + C 0.994003380414 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0.754119955036 0.503795788460 0.996670932639 + C 0.685648828003 0.555585439542 0.061863712754 + C 0.750645241342 0.749024832000 0.754444897353 + C 0.688229370818 0.820234316090 0.811166112439 + C 0.746437935247 0.996026047106 0.505663161505 + C 0.689554552810 0.061426925002 0.562335275617 + C 0.754635570689 0.250072901656 0.249052194103 + C 0.686690583274 0.310724102381 0.303801815882 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-258/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/zg_train_a7_physical_fd/disp-259/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/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/zg_train_a7_physical_fd/disp-259/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..455807a804461321643148c18392c80e6d8ed1bb --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 259, + "prefix": "diamond-zg-A7-sc4-259", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_03", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..6d0a2ddcdb3119b147c06b51192af44473b94bdf --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-259", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-259" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..83a42f35a2887430560266cc86738bdd3b1db7da --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-259' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003625087714 0.996805915013 0.005759621333 + C 0.939856782979 0.065189030720 0.066004320754 + C 0.003477288102 0.254075445344 0.758586510887 + C 0.947393435451 0.313630435074 0.811918786616 + C 0.006252850007 0.497233948136 0.503933289255 + C 0.942148796655 0.559716771968 0.563663982699 + C 0.009658583036 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0.759099781776 0.503263696399 0.501854119512 + C 0.688484261682 0.563788655846 0.565211832203 + C 0.744989630777 0.744323775851 0.250827594903 + C 0.692571249931 0.816294466495 0.313576880915 + C 0.757644761843 0.252286033152 0.004230065499 + C 0.695668483089 0.316592939257 0.059896874147 + C 0.748824501822 0.505491769158 0.744606800036 + C 0.684771824588 0.568026429289 0.807982746433 + C 0.746268357713 0.751513013294 0.491214529500 + C 0.687016875334 0.819014491028 0.558756021078 + C 0.747191915603 0.998950560604 0.249406027100 + C 0.690170152271 0.066984707672 0.308809689347 + C 0.752995012326 0.503745967300 0.995789105648 + C 0.687819055876 0.558491555308 0.060762489235 + C 0.749846750923 0.749715693309 0.755062993635 + C 0.686958273526 0.819391372280 0.809939397769 + C 0.745405110150 0.993320794300 0.507447444671 + C 0.689004753733 0.062604199008 0.560281192254 + C 0.753703827393 0.250657083552 0.247950198129 + C 0.686963594504 0.312139793128 0.305730368396 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..1fd5399f56602f277db861e32a5da32ad51a402e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-259' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..2974bcc56c56933f29d75897200365881af41700 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-259/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-259' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.003625087714 0.996805915013 0.005759621333 + C 0.939856782979 0.065189030720 0.066004320754 + C 0.003477288102 0.254075445344 0.758586510887 + C 0.947393435451 0.313630435074 0.811918786616 + C 0.006252850007 0.497233948136 0.503933289255 + C 0.942148796655 0.559716771968 0.563663982699 + C 0.009658583036 0.745240871046 0.260299893016 + C 0.934159323724 0.813650400973 0.305105964580 + C 0.996600161714 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0.744989630777 0.744323775851 0.250827594903 + C 0.692571249931 0.816294466495 0.313576880915 + C 0.757644761843 0.252286033152 0.004230065499 + C 0.695668483089 0.316592939257 0.059896874147 + C 0.748824501822 0.505491769158 0.744606800036 + C 0.684771824588 0.568026429289 0.807982746433 + C 0.746268357713 0.751513013294 0.491214529500 + C 0.687016875334 0.819014491028 0.558756021078 + C 0.747191915603 0.998950560604 0.249406027100 + C 0.690170152271 0.066984707672 0.308809689347 + C 0.752995012326 0.503745967300 0.995789105648 + C 0.687819055876 0.558491555308 0.060762489235 + C 0.749846750923 0.749715693309 0.755062993635 + C 0.686958273526 0.819391372280 0.809939397769 + C 0.745405110150 0.993320794300 0.507447444671 + C 0.689004753733 0.062604199008 0.560281192254 + C 0.753703827393 0.250657083552 0.247950198129 + C 0.686963594504 0.312139793128 0.305730368396 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-260/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/zg_train_a7_physical_fd/disp-261/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-261/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/zg_train_a7_physical_fd/disp-262/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-262/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/zg_train_a7_physical_fd/disp-263/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/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/zg_train_a7_physical_fd/disp-263/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..e5f1487b464bc0906f3d757eb2bff05684a869d6 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 263, + "prefix": "diamond-zg-A7-sc4-263", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_05", + "delta_rms_ang": -0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..9f6a2bc63b32543d3097715adc53c6c8b3df1ae5 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-263", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-263" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..788e245a25c1575bfe89ba6295278d33c413360e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-263' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + 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0.748856591289 0.001505009745 0.248360060622 + C 0.688043493727 0.064370140493 0.308831251361 + C 0.754997218324 0.505361861838 0.995152634254 + C 0.685563977449 0.558481784798 0.060668012800 + C 0.750277812159 0.749943920839 0.754193091974 + C 0.689807195956 0.819820248470 0.813268683997 + C 0.744780238418 0.994647759317 0.505254817989 + C 0.688986760817 0.061449199772 0.559781769459 + C 0.754968211190 0.250929095645 0.250218388947 + C 0.686739221876 0.311847492432 0.304911127302 + +K_POINTS crystal +2 + 0.0000000000 0.0000000000 0.0000000000 1.0 + 0.0000000000 1.0800000000 1.0800000000 1.0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/pw2bgw.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..f257c129be7a7d7872c5771991b5eba6f6afc025 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/pw2bgw.in @@ -0,0 +1,7 @@ +&input_pw2bgw + prefix = 'diamond-zg-A7-sc4-263' + outdir = './tmp' + real_or_complex = 2 + vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..99a57833a89f7246c858c3d16436af68ad0fc71f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-263/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-263' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal + C 0.005329399421 0.996501498411 0.006393834411 + C 0.940145453779 0.065306969907 0.065913897326 + C 0.002383761922 0.255319800113 0.756353480087 + C 0.945928950957 0.312335539350 0.809790889924 + C 0.007231694100 0.497295167792 0.503792207191 + C 0.940352851223 0.562376462637 0.561890309852 + C 0.008961647356 0.743923741768 0.259008693795 + C 0.934150566164 0.813229725579 0.306803709869 + C 0.998323283673 0.250866871521 0.000128457682 + C 0.936398113089 0.305181687677 0.072291299340 + C 0.996373266997 0.498190104210 0.747178513879 + C 0.938928377679 0.565835637326 0.810672839365 + C 0.996411371085 0.750491149344 0.494695364164 + C 0.938465017448 0.825851274951 0.555641158352 + C 0.998454284370 0.004169305437 0.247174727237 + C 0.933982218778 0.063175604543 0.306904592282 + C 0.001868505821 0.498589191304 0.997944999627 + C 0.933833901541 0.560298541458 0.055695072152 + C 0.994098377681 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0.815932748402 + C 0.750225903356 0.243422313138 0.501439393356 + C 0.686006886570 0.315831529975 0.569312425636 + C 0.751827323767 0.500482889692 0.246264432903 + C 0.688097521844 0.559405737297 0.309025577883 + C 0.749281099066 0.996432428402 0.005679842027 + C 0.680635549485 0.058592603954 0.053940477773 + C 0.751971955803 0.250069951213 0.750574131438 + C 0.696770473044 0.314615780467 0.815740372092 + C 0.755813142020 0.501917145145 0.498563165384 + C 0.689112167464 0.563667352264 0.565189094996 + C 0.743742228357 0.745617289271 0.248538687635 + C 0.691785254814 0.816706019479 0.312714293783 + C 0.756378862504 0.249734755283 0.006845473755 + C 0.694240094030 0.314224579073 0.060610156524 + C 0.748849947297 0.504815103174 0.744426799965 + C 0.685057821124 0.566572797358 0.806871393167 + C 0.746831773947 0.750474719312 0.491528042518 + C 0.685073954964 0.815779226534 0.558763869361 + C 0.748856591289 0.001505009745 0.248360060622 + C 0.688043493727 0.064370140493 0.308831251361 + C 0.754997218324 0.505361861838 0.995152634254 + C 0.685563977449 0.558481784798 0.060668012800 + C 0.750277812159 0.749943920839 0.754193091974 + C 0.689807195956 0.819820248470 0.813268683997 + C 0.744780238418 0.994647759317 0.505254817989 + C 0.688986760817 0.061449199772 0.559781769459 + C 0.754968211190 0.250929095645 0.250218388947 + C 0.686739221876 0.311847492432 0.304911127302 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/aohamiltonian/info.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/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/zg_train_a7_physical_fd/disp-264/calc.py b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3ea306c885c093176da99615648a79c0b12272cc --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/aobasis', + hrdata_interface='qe-bgw', + vscdir='./VSC', + upfdir='/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg/pseudos', + ecutwfn=30, +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/meta.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/meta.json new file mode 100644 index 0000000000000000000000000000000000000000..b7a23fedd99cb75e30aacea62e36df9063ca8e68 --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/meta.json @@ -0,0 +1,17 @@ +{ + "idx": 264, + "prefix": "diamond-zg-A7-sc4-264", + "cell": "sc4", + "center": "ZG", + "direction": "transverse_05", + "delta_rms_ang": 0.015, + "actual_rms_from_center_ang": 0.015, + "zg_rms_ang": 0.06414495933505494, + "n_atoms": 128, + "sc_size": [ + 4, + 4, + 4 + ], + "clean_axis": "physical_fd_transverse_collective" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/meta.release.json b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/meta.release.json new file mode 100644 index 0000000000000000000000000000000000000000..ca0908414bebcbd569ef8802466654c60ef4209c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/meta.release.json @@ -0,0 +1,8 @@ +{ + "dataset": "zg_train_a7_physical_fd", + "frame_id": "disp-264", + "has_aohamiltonian": true, + "has_ki_hamiltonian": false, + "has_overlap": true, + "source_path": "/capstor/scratch/cscs/apoliukh/qe-agent/epc_ml_zg_A7_physical_fd/data/disp-264" +} diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/nscf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..eb419566e419f616cffca85e242e54e221a5e10f --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/nscf.in @@ -0,0 +1,164 @@ +&CONTROL + calculation = 'nscf' + prefix = 'diamond-zg-A7-sc4-264' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 + nbnd = 268 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 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vscg_flag = .true. + vscg_file = 'VSC' +/ diff --git a/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/scf.in b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..427d180124856eadcac7107694270aa28b9dd52c --- /dev/null +++ b/releases/diamond_hpro_deeph_v2/data/zg_train_a7_physical_fd/disp-264/scf.in @@ -0,0 +1,161 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond-zg-A7-sc4-264' + pseudo_dir = '/capstor/scratch/cscs/apoliukh/qe-agent/studies/zg-test/pp' + outdir = './tmp' +/ + +&SYSTEM + ibrav = 0 + nat = 128 + ntyp = 1 + ecutwfc = 80.0 +/ + +&ELECTRONS + diagonalization = 'david' + mixing_mode = 'plain' + mixing_beta = 0.70 + conv_thr = 1.0d-14 +/ + +CELL_PARAMETERS angstrom + -7.0946581455 0.0000000000 -7.0946581455 + 0.0000000000 7.0946581455 7.0946581455 + 7.0946581455 7.0946581455 0.0000000000 + +ATOMIC_SPECIES + C 12.011 C-PBE-NLCC.upf + +ATOMIC_POSITIONS crystal 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