from QATK.Calculators.DFT import * from QATK.Core import * # Set up lattice vector_a = [7.680028171823331, 7.680028171823331, 0.0]*Angstrom vector_b = [-7.680028171823331, 7.680028171823331, 0.0]*Angstrom vector_c = [0.0, 0.0, 91.57810774492265]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Silicon, Silicon, Silicon, Silicon, Silicon, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Hafnium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Nitrogen, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Titanium, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen] # Define coordinates fractional_coordinates = [[ 0.156677243873, 0.200762940176, 0.214131756108], [ 0.671167925042, 0.203005539129, 0.213518083094], [ 0.410834708411, 0.458350601402, 0.210642360904], [ 0.909527598934, 0.456746851366, 0.213435794552], [ 0.159011487614, 0.707077672256, 0.212054310287], [ 0.669091118025, 0.717769408081, 0.21097781215 ], [ 0.416229309213, 0.955843688815, 0.212841019718], [ 0.904363227475, 0.965348675594, 0.214415731028], [ 0.308518594894, 0.099787403903, 0.227403278901], [ 0.793132234569, 0.095102818249, 0.229551487132], [ 0.048060574634, 0.344203792259, 0.228075663782], [ 0.545928606173, 0.341720809178, 0.226432944999], [ 0.300174835915, 0.588469811628, 0.225742325812], [ 0.795781159713, 0.601731222635, 0.227547965004], [ 0.055293926196, 0.847779202122, 0.226754390862], [ 0.556736098268, 0.84480609583 , 0.226976387475], [ 0.418634897932, 0.222039982425, 0.241953713251], [ 0.917676842809, 0.229256374156, 0.243015930172], [ 0.173807080751, 0.47135865309 , 0.242630934506], [ 0.670406788205, 0.479332284725, 0.242615436689], [ 0.422831959537, 0.715426247676, 0.241041360947], [ 0.927631667166, 0.730400295123, 0.242462750837], [ 0.178967464299, 0.974441468243, 0.242748210531], [ 0.676619620942, 0.958705883171, 0.243209730336], [ 0.054837933916, 0.102128531401, 0.257709033539], [ 0.542818785213, 0.097915409289, 0.256539240747], [ 0.302073734672, 0.35225430417 , 0.257182121997], [ 0.799255359042, 0.353956982758, 0.25776501439 ], [ 0.051957487008, 0.599433279726, 0.257108657388], [ 0.545421035761, 0.595927052543, 0.257924303716], [ 0.298696756008, 0.842271502166, 0.257353906495], [ 0.796200931601, 0.840195229259, 0.25847462162 ], [ 0.186994725709, 0.226745028416, 0.272890127993], [ 0.673192123837, 0.218648072497, 0.272679460901], [ 0.422255868835, 0.469089622393, 0.272891860273], [ 0.928451329141, 0.468653340405, 0.273718298912], [ 0.184642917635, 0.71228740044 , 0.272405949927], [ 0.674702875335, 0.717293476479, 0.272746843239], [ 0.42752539117 , 0.966558000658, 0.272245918234], [ 0.934996469159, 0.970015714161, 0.271489311738], [ 0.314750417705, 0.100534070321, 0.288511497331], [ 0.805082091071, 0.094064724306, 0.286378259204], [ 0.054702088313, 0.34173864062 , 0.288449797867], [ 0.550931180119, 0.3411828016 , 0.287687609796], [ 0.306883087903, 0.588642575201, 0.289265730059], [ 0.798768351042, 0.594920851077, 0.288273261565], [ 0.061657211832, 0.84112633875 , 0.287420641307], [ 0.557241129729, 0.852562814512, 0.288212569142], [ 0.431194057129, 0.221565804906, 0.303978171354], [ 0.922652367119, 0.213063057688, 0.303541553393], [ 0.174190792037, 0.467341581231, 0.304164124799], [ 0.676916609212, 0.469224461074, 0.302747180376], [ 0.428756034269, 0.726321272516, 0.3038781538 ], [ 0.929803885317, 0.72281859063 , 0.30332204388 ], [ 0.17785473215 , 0.974044214138, 0.302603831983], [ 0.679898734956, 0.983988038666, 0.303113724813], [ 0.041232668093, 0.090452502704, 0.318194613776], [ 0.551301906916, 0.094723932562, 0.319777239982], [ 0.29505332563 , 0.336035734144, 0.319602180903], [ 0.798603032003, 0.345552130708, 0.318970498307], [ 0.044328032375, 0.590858296953, 0.319833184446], [ 0.557189059161, 0.596227534899, 0.319027303548], [ 0.292151785992, 0.850871018109, 0.318713606218], [ 0.798125721241, 0.85249101886 , 0.319157111268], [ 0.157686026311, 0.21873747915 , 0.334765482943], [ 0.665876981574, 0.22832059435 , 0.333830338542], [ 0.417794395667, 0.47775594569 , 0.333477553303], [ 0.908362939604, 0.484777855709, 0.334378406839], [ 0.16316427072 , 0.730268067223, 0.334056163926], [ 0.663303850537, 0.732793998924, 0.33428105202 ], [ 0.418828225619, 0.975101990911, 0.334762749481], [ 0.915468244814, 0.973396500252, 0.335267736455], [ 0.292033472477, 0.100096640333, 0.350196996156], [ 0.795319914148, 0.122114537195, 0.349644315502], [ 0.037737260724, 0.363846784232, 0.349498752015], [ 0.542924251288, 0.350512986297, 0.348574760984], [ 0.285568646012, 0.603397000736, 0.348105589031], [ 0.789002599254, 0.621950592551, 0.348724157391], [ 0.041279236507, 0.860500851805, 0.351077575619], [ 0.535545584017, 0.847192864443, 0.35164822148 ], [ 0.41866681927 , 0.227632133325, 0.364947535816], [ 0.912256374952, 0.260892218276, 0.366281319394], [ 0.152137834437, 0.493626207887, 0.36474668983 ], [ 0.665182393812, 0.486710909171, 0.363033229496], [ 0.403509479559, 0.712682190976, 0.365798388275], [ 0.898805222155, 0.75367268484 , 0.365771359717], [ 0.164766187845, 0.991949713479, 0.366825120991], [ 0.655998198016, 1.001648652486, 0.365026673286], [ 0.059614084093, 0.155237398635, 0.381936491233], [ 0.50950199779 , 0.087673571445, 0.381671417212], [ 0.325979854678, 0.392615269532, 0.377016240699], [ 0.824014743757, 0.442690865118, 0.380058505301], [-0.005967473898, 0.590291326101, 0.37868999717 ], [ 0.50142270352 , 0.550005438288, 0.379729116827], [ 0.26665768122 , 0.8288264392 , 0.381315742006], [ 0.809716911264, 0.921097580268, 0.380575169071], [ 0.204622243304, 0.285129217312, 0.395468474104], [ 0.665575655361, 0.507097634147, 0.395613014013], [ 0.114300617759, 0.710142862841, 0.395855756918], [ 0.423496826075, 0.917867661766, 0.395202118078], [ 0.885709359596, 0.088993371194, 0.396125034217], [ 0.287934954571, 0.186606338963, 0.403854723444], [ 0.791598103512, 0.19989223913 , 0.401327969052], [ 0.163457685248, 0.385388481384, 0.407959349561], [ 0.659515139029, 0.391847860317, 0.407615830571], [ 0.175296650757, 0.630081541617, 0.40894104162 ], [ 0.67578720438 , 0.62980338706 , 0.405066999997], [ 0.02012540032 , 0.815315764138, 0.40261412093 ], [ 0.505312098444, 0.795670309657, 0.400142991232], [ 0.37570202381 , 0.962302095162, 0.411040342813], [ 0.932503490896, 1.027625072968, 0.412547104816], [ 0.75516761788 , 0.290334317452, 0.414994568858], [ 0.170020804317, 0.507958057425, 0.418958495028], [ 0.564207173093, 0.706823694118, 0.41244929815 ], [-0.033403933122, 0.89211836633 , 0.417235189882], [ 0.329563970582, 0.099836483665, 0.417041207848], [ 0.445501640365, 0.15944061661 , 0.425707677469], [ 0.673483629181, 0.220153073807, 0.426797081421], [ 0.878900666976, 0.348307624139, 0.421120076221], [ 0.04862157066 , 0.49852213208 , 0.428762074491], [ 0.283531919136, 0.489790983443, 0.430022117104], [ 0.458562066581, 0.623009255194, 0.419261653777], [ 0.619814127077, 0.799351408313, 0.425371538317], [ 0.850733656654, 0.817626291104, 0.423679926509], [ 0.067254430276, 0.892010099208, 0.430399863754], [ 0.215045399528, 0.079853563753, 0.427354977233], [ 0.553455656841, 0.195456034604, 0.436993209284], [ 0.961492009101, 0.392377765669, 0.435265002992], [ 0.387964981045, 0.588468825848, 0.434434529309], [ 0.747782313729, 0.795919690966, 0.435754135391], [ 0.157833609449, 0.991049911657, 0.439525984583], [ 0.015503980169, 0.257258123095, 0.441452262777], [ 0.504323025187, 0.31261908637 , 0.445361395588], [ 0.478443232099, 0.545418933201, 0.447512844866], [ 0.90729308538 , 0.457093606359, 0.450119302783], [ 0.325291450961, 0.708941609987, 0.441310786497], [ 0.777864092935, 0.657426470534, 0.443168906928], [ 0.270763524258, 0.92678484217 , 0.447297246673], [ 0.750150532462, 0.887052357744, 0.449533709831], [ 0.077034839352, 0.054547762116, 0.452222835924], [ 0.596997935066, 0.083541669013, 0.447047547668], [ 0.070121099204, 0.196570193786, 0.456568675054], [ 0.495996398591, 0.427688312045, 0.457888152084], [ 0.864488457424, 0.592393386571, 0.455570455617], [ 0.300127341139, 0.795105344288, 0.455250852414], [ 0.684202577942, 0.998514797831, 0.458154345202], [ 0.976584287574, 0.207464650537, 0.471180361769], [ 0.201081337644, 0.258628074973, 0.460668452704], [ 0.384540755601, 0.410467057825, 0.469418097707], [ 0.627278337875, 0.429791340505, 0.467323454733], [ 0.804401873364, 0.577842685978, 0.472219518967], [ 0.983518599872, 0.675629370221, 0.460672423447], [ 0.188609421062, 0.761131761223, 0.465376359531], [ 0.421811173193, 0.804248527174, 0.464931191716], [ 0.584141396211, 0.971520821635, 0.470745154014], [ 0.799391324195, 1.07402943692 , 0.464836261456], [ 0.276689643568, 0.317898538075, 0.475381966581], [ 0.678156403316, 0.527382250311, 0.479610474218], [ 0.065759865085, 0.72187298855 , 0.474110482363], [ 0.46718941952 , 0.903003642393, 0.478000447786], [ 0.864649753148, 0.142577364953, 0.479128693925], [ 0.337405112291, 0.210952747398, 0.484612833521], [ 0.767366262132, 0.232969952168, 0.487228851656], [ 0.1715930659 , 0.396227446407, 0.484789584549], [ 0.710110724556, 0.455946305514, 0.495146165986], [ 0.125465010712, 0.629101216203, 0.487061738078], [ 0.576954348161, 0.627146088403, 0.482888579024], [ 0.999554123037, 0.821671283523, 0.483642277061], [ 0.5209536126 , 0.841854498901, 0.492999241945], [ 0.35108179213 , 0.972875778951, 0.484781792654], [ 0.918198990519, 1.044059881356, 0.490862316496], [ 0.70820844948 , 0.308907863758, 0.500389787728], [ 0.109037242044, 0.49909455037 , 0.495848332546], [ 0.518718782519, 0.697487393709, 0.4969447154 ], [ 0.916051380538, 0.895635594714, 0.496305163626], [ 0.308804922213, 0.093500027697, 0.495759905726], [ 0.584523139299, 0.260882067138, 0.506538719366], [-0.029699864394, 0.458580613613, 0.501118418654], [ 0.386764502953, 0.648617799937, 0.501625924613], [ 0.779564910162, 0.84438921405 , 0.498184092296], [ 0.172750700243, 1.062817276346, 0.50088361477 ], [ 0.792213760406, 0.321365923267, 0.514777301528], [ 0.182478309709, 0.512907879167, 0.512298590178], [ 0.613798466537, 0.681258972576, 0.511635409513], [-0.010788749229, 0.904592102998, 0.512689932064], [ 0.396770720889, 0.107728196639, 0.511859823187], [ 0.07976424218 , 0.248774026615, 0.517965380241], [ 0.454153722455, 0.454521935802, 0.519368795581], [ 0.876938056918, 0.671796711013, 0.515893606369], [ 0.249555573952, 0.844815149796, 0.518331793064], [ 0.706445088253, 1.043885395859, 0.515748200748], [ 0.458494043669, 0.2737748936 , 0.521952894292], [ 0.869318419939, 0.493701204639, 0.518842791797], [ 0.274920152725, 0.672889004311, 0.518495451935], [ 0.684401880992, 0.86818815622 , 0.517501306884], [ 0.073729894696, 1.070681297158, 0.51935782349 ], [ 0.755730034259, 0.172996971316, 0.529950497132], [ 0.149494150747, 0.369817860177, 0.531289732398], [ 0.558270922946, 0.575204171092, 0.530508471163], [ 0.969715134928, 0.778035061715, 0.529407196618], [ 0.356845687738, 0.966398734827, 0.529114226604], [ 0.312476146643, 0.287266568698, 0.536391038861], [ 0.723713294941, 0.498423216522, 0.534439200974], [ 0.125448590096, 0.685842394301, 0.533827224346], [ 0.516378222959, 0.891494106648, 0.530881358486], [ 0.920524092666, 0.099296950858, 0.534051701982], [ 0.600682593714, 0.265739526211, 0.537083725402], [-0.018485189872, 0.463671627297, 0.535566606538], [ 0.394345572111, 0.665831844685, 0.535767670681], [ 0.815088980222, 0.866878874383, 0.534030759369], [ 0.18565589462 , 1.056308553733, 0.536465939092], [ 0.823884211517, 0.282407761323, 0.550341655754], [ 0.220594848752, 0.488080377636, 0.548011179773], [ 0.6223341115 , 0.695574213665, 0.547747632147], [ 0.022321461332, 0.894818965544, 0.549011335919], [ 0.42247013038 , 0.101376536105, 0.54575803992 ], [ 0.101714691584, 0.260074347506, 0.549959394227], [ 0.512301986905, 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0.406631058823, 0.242540225671, 0.759346565862], [ 0.67999782585 , 0.314377698883, 0.759358033275], [ 0.943676495179, 0.376275442182, 0.758145811904], [ 0.212038524801, 0.439351555248, 0.757631068921], [ 0.477320304271, 0.512026269055, 0.759026547047], [ 0.747877828842, 0.576324467231, 0.758975456272], [ 1.006717353532, 0.64536383975 , 0.758790605675], [ 0.280091661924, 0.712114169387, 0.758578915793], [ 0.541930429925, 0.780526983203, 0.75864250742 ], [ 0.812533988167, 0.843801163778, 0.7578712436 ], [ 0.923374133335, -0.044425343276, 0.771758139786], [ 0.193103829653, 0.024138586906, 0.772147809765], [ 0.452107584269, 0.088779752213, 0.772284988498], [ 0.722092965795, 0.159886090586, 0.772219083191], [ 0.986066710613, 0.222634765282, 0.772437962554], [ 0.256863018856, 0.289597944987, 0.772599636556], [ 0.522654905282, 0.354601102125, 0.772750136138], [ 0.794491399201, 0.421899146791, 0.772975014419], [ 0.058828493292, 0.485707577513, 0.772151447722], [ 0.32500623783 , 0.556744583154, 0.771640873031], [ 0.593823340016, 0.619456004193, 0.771194217019], [ 0.848864601057, 0.685611213679, 0.772081796556], [ 0.118944606301, 0.754957073152, 0.772225433917], [ 0.386867021635, 0.828922142027, 0.77241666604 ], [ 0.658819134358, 0.888082359427, 0.772059701178], [ 0.5041629515 , 0.930345779698, 0.784821454884], [ 0.773736097498, 0.003355127098, 0.783759284842], [ 0.034525402319, 0.066736822719, 0.78366763047 ], [ 0.29985365236 , 0.139388748132, 0.784300216243], [ 0.571867803462, 0.205710652405, 0.784584187494], [ 0.835118883209, 0.267634439324, 0.784415958044], [ 0.099513133443, 0.335733096601, 0.78402631826 ], [ 0.37041532836 , 0.399397251098, 0.784597669603], [ 0.640694497488, 0.475170376021, 0.78442216685 ], [ 0.902694332551, 0.531186270074, 0.784199372824], [ 0.169544707873, 0.601678437617, 0.783709893672], [ 0.436228676344, 0.664902970432, 0.783467194101], [ 0.698114057743, 0.734741421021, 0.783871968797], [ 0.96280772166 , 0.799756463028, 0.78385154057 ], [ 0.242391101613, 0.87150986618 , 0.784412775006], [ 0.062676081264, 0.107957683815, 0.210459375343], [ 0.194739347442, 0.244049110865, 0.200121825056], [ 0.588902697815, 0.121235751312, 0.205273229498], [ 0.728872603796, 0.242962685574, 0.199684373196], [ 0.319810211441, 0.370018795849, 0.203261940887], [ 0.468543592841, 0.510351285207, 0.196340907 ], [ 0.827891316583, 0.367758150273, 0.2072574587 ], [ 0.965118685627, 0.512003416812, 0.200918406589], [ 0.069009952711, 0.615427856602, 0.205254165332], [ 0.207418984745, 0.749984593472, 0.197350344055], [ 0.578815110698, 0.628227293595, 0.203222191355], [ 0.730631050907, 0.784434191158, 0.198556322826], [ 0.321695443069, 0.873583003427, 0.206872457805], [ 0.472641346062, 0.999213495905, 0.198566493554], [ 0.815699961452, 0.872909438972, 0.209234369884], [ 0.941914920102, 1.011827305847, 0.199572348873], [ 0.577114081695, 0.154302193199, 0.394368424837], [ 0.73481070226 , 0.849451917928, 0.391263788973]] # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates, ) # %% Set LCAOCalculator # %% LCAOCalculator # ---------------------------------------- # Exchange-Correlation # ---------------------------------------- exchange_correlation = GGAHalf.PBE boundary_conditions = [ [PeriodicBoundaryCondition(), PeriodicBoundaryCondition()], [PeriodicBoundaryCondition(), PeriodicBoundaryCondition()], [NeumannBoundaryCondition(), DirichletBoundaryCondition()], ] poisson_solver = FastFourier2DSolver( boundary_conditions=boundary_conditions ) k_point_sampling = KpointDensity( density_a=4.0 * Angstrom, density_b=4.0 * Angstrom, density_c=4.0 * Angstrom ) numerical_accuracy_parameters = NumericalAccuracyParameters( k_point_sampling=k_point_sampling, density_mesh_cutoff=125 * Hartree, ) model = PretrainedGridValuesModels.density_HKMG_PBEHalf_PD_Medium_Y2026 grid_values_predictor = RangeSeparatedDensityPredictor( model=model, ) algorithm_parameters = AlgorithmParameters(grid_values_predictor=grid_values_predictor) calculator = LCAOCalculator( exchange_correlation=exchange_correlation, numerical_accuracy_parameters=numerical_accuracy_parameters, checkpoint_handler=NoCheckpointHandler, poisson_solver=poisson_solver, algorithm_parameters=algorithm_parameters, ) # %% Set Calculator bulk_configuration.setCalculator(calculator) bulk_configuration.update() nlsave('HkMG_stack_results.hdf5', bulk_configuration)