from QATK.Analysis import * from QATK.Calculators.DFT import * from QATK.Core import * from NL.Analysis.GridValuesBuilders import buildGridValuesFromScalarField from NL.Analysis.GridValuesBuilders import hartreeDifferencePotentialFromDensity # 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, 91.45462630919732]*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, Aluminium, 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 = [[ 0.157416201137, 0.233139390072, 0.217463665366], [ 0.65744974645 , 0.233030314621, 0.217464574257], [ 0.407411655839, 0.483015967871, 0.217467182983], [ 0.907409827425, 0.483065021559, 0.217465940075], [ 0.157335483139, 0.733021955229, 0.217465352096], [ 0.657357220529, 0.733041732229, 0.217465882381], [ 0.407401923513, 0.982970020988, 0.217465548019], [ 0.907396226095, 0.98311246367 , 0.217463599966], [ 0.29742362462 , 0.123103351272, 0.231887133396], [ 0.797474728396, 0.123186614014, 0.23190127635 ], [ 0.04749844958 , 0.37322968055 , 0.231898854162], [ 0.547428481421, 0.373063224953, 0.231895287493], [ 0.297309495793, 0.623010899254, 0.231897090712], [ 0.79735543623 , 0.623092122264, 0.231896012009], [ 0.047365269658, 0.873113274127, 0.231890878411], [ 0.547312871253, 0.8730008127 , 0.23190507112 ], [ 0.422593047793, 0.248490768104, 0.247184910988], [ 0.922656493819, 0.248768248441, 0.247193282382], [ 0.172576792335, 0.49856126257 , 0.24721458407 ], [ 0.672557431026, 0.498512409336, 0.247191564279], [ 0.422466766811, 0.748320626816, 0.247194956381], [ 0.92253976702 , 0.748583339955, 0.247182943293], [ 0.172570250547, 0.998551547134, 0.247175769176], [ 0.672574566905, 0.998546324405, 0.247175697507], [ 0.048279606931, 0.124382375975, 0.262231174419], [ 0.548059389638, 0.124030007673, 0.262231753062], [ 0.298146265267, 0.373980841688, 0.2622511602 ], [ 0.798215140674, 0.37445943383 , 0.262267402646], [ 0.047967313333, 0.624287659645, 0.262251524618], [ 0.547859225036, 0.623739835206, 0.262263775882], [ 0.297815169309, 0.873869738287, 0.262232238708], [ 0.798086379682, 0.874238109547, 0.262229661996], [ 0.17336284588 , 0.249536190816, 0.277309388207], [ 0.673051063742, 0.249584503209, 0.277269100841], [ 0.423131402777, 0.498805584519, 0.277339419 ], [ 0.923019852329, 0.500244548112, 0.277335085017], [ 0.17280210494 , 0.749536889798, 0.277313931913], [ 0.673096022617, 0.749468761004, 0.277253290065], [ 0.423080881852, 0.999129415852, 0.277249056896], [ 0.923100810174, 0.999952608969, 0.277255317197], [ 0.298974153579, 0.124732774199, 0.292353127575], [ 0.798923210967, 0.125845058937, 0.2923207771 ], [ 0.049369334669, 0.376132572372, 0.292336360008], [ 0.54857328507 , 0.374191104363, 0.292428982192], [ 0.298386305396, 0.624749518783, 0.29234105155 ], [ 0.799053169354, 0.626666190505, 0.292412492357], [ 0.04880192229 , 0.876183383132, 0.292359055602], [ 0.548806398465, 0.874993965036, 0.292305429957], [ 0.424695531986, 0.24799112339 , 0.307547679275], [ 0.924555484344, 0.251507995701, 0.307321940634], [ 0.173919181928, 0.500931731221, 0.307530519563], [ 0.67383161144 , 0.501023007369, 0.307310362273], [ 0.42333735321 , 0.750404994513, 0.307316659097], [ 0.923028451131, 0.753849650744, 0.307527963709], [ 0.174020344805, 1.00094212272 , 0.307484044291], [ 0.673900365691, 1.000838120874, 0.307337878108], [ 0.049290838586, 0.12717010251 , 0.322492818702], [ 0.549204496828, 0.121876546962, 0.322731384463], [ 0.299521529576, 0.373877567556, 0.322431054257], [ 0.800738944911, 0.377921357774, 0.32227709711 ], [ 0.050024990159, 0.630166437912, 0.322404135945], [ 0.548891748451, 0.626314561217, 0.322300117245], [ 0.300496298181, 0.876741363859, 0.322498665158], [ 0.800226994407, 0.881702619652, 0.322730382137], [ 0.175572502994, 0.248640782673, 0.337602402331], [ 0.680181306546, 0.246675198331, 0.337041094866], [ 0.426602542657, 0.497891451412, 0.337222326067], [ 0.922537803533, 0.507615923634, 0.33721726737 ], [ 0.17363755822 , 0.756407371428, 0.337578123513], [ 0.669251381614, 0.75814584988 , 0.337124579217], [ 0.425742097634, 0.995646760973, 0.33821250231 ], [ 0.924113911594, 1.008592764225, 0.338152777428], [ 0.297106528613, 0.119451407647, 0.352986700829], [ 0.802211052331, 0.135673471961, 0.353760431536], [ 0.049155376983, 0.379088045908, 0.351747466351], [ 0.55334845268 , 0.366072051632, 0.351669785582], [ 0.300402985866, 0.627419931865, 0.3517721268 ], [ 0.797292640648, 0.640454232593, 0.351786714827], [ 0.052713028952, 0.885722900908, 0.353018886646], [ 0.547849875963, 0.869351323501, 0.353931787362], [ 0.430045027837, 0.238887641723, 0.367267063325], [ 0.925438023647, 0.274119123346, 0.368687270236], [ 0.174072539947, 0.503983528429, 0.366417256796], [ 0.67462593832 , 0.503570138563, 0.365420862926], [ 0.422057438657, 0.732579804185, 0.368916508817], [ 0.920370022191, 0.767539461547, 0.36756105669 ], [ 0.174497959207, 1.002889254584, 0.369497420393], [ 0.676470644287, 1.00241549566 , 0.36828437503 ], [ 0.068940773221, 0.163999286881, 0.383477092792], [ 0.528268171261, 0.09301897587 , 0.383362391569], [ 0.333938951459, 0.40229347879 , 0.379631842638], [ 0.841295458733, 0.456459980502, 0.381635021809], [ 0.015436235555, 0.604396577364, 0.380145973437], [ 0.507079526009, 0.548760492576, 0.381658075943], [ 0.276125304189, 0.842877336124, 0.383868633443], [ 0.824323874487, 0.914619918828, 0.383819466396], [ 0.218024026948, 0.290469370434, 0.396656206459], [ 0.674241648659, 0.499844691505, 0.398331441059], [ 0.126561947029, 0.714835824412, 0.397820110063], [ 0.439653010665, 0.926156829383, 0.397645786557], [ 0.915002959889, 0.079319344049, 0.398500569386], [ 0.31494447486 , 0.197661318105, 0.404970423664], [ 0.822848208537, 0.188930477884, 0.404917091536], [ 0.16269507008 , 0.379846974371, 0.409646667891], [ 0.673280096917, 0.378626826992, 0.409266828105], [ 0.192410797685, 0.622628457429, 0.409791648245], [ 0.677377690183, 0.622162857954, 0.409052211251], [ 0.02368401902 , 0.792705540426, 0.4074749559 ], [ 0.53344958006 , 0.813485564369, 0.40288131488 ], [ 0.384796196327, 0.977620350897, 0.413326868789], [ 0.983934611884, 1.026259699178, 0.413294398547], [ 0.773173158979, 0.286735203808, 0.417161561257], [ 0.181204526378, 0.500447815343, 0.420061137149], [ 0.582814315802, 0.724342275474, 0.416011545207], [ 0.00451328268 , 0.891401041113, 0.420691295214], [ 0.354919231175, 0.116485794186, 0.419042887635], [ 0.476983986593, 0.176451092468, 0.42601329479 ], [ 0.707022053419, 0.220814808805, 0.430914973168], [ 0.886681432243, 0.364285942409, 0.424063264967], [ 0.065093793665, 0.506469275018, 0.431266300522], [ 0.305119175757, 0.491028059971, 0.42999850917 ], [ 0.466105780583, 0.66047229749 , 0.424051858688], [ 0.659186784092, 0.799240222755, 0.428284909072], [ 0.887389257105, 0.861678656276, 0.430843154633], [ 0.126151482098, 0.893773538251, 0.430934633324], [ 0.246832515386, 0.108443545948, 0.431184250006], [ 0.579162116269, 0.182641853631, 0.43884599157 ], [ 0.974524438402, 0.399428101744, 0.437863312433], [ 0.399226621499, 0.589589924358, 0.437533356565], [ 0.775212301099, 0.796102258116, 0.439452453078], [ 0.193560527988, 0.995990258827, 0.441198645651], [ 0.049493542497, 0.279902789226, 0.443744541189], [ 0.531932595137, 0.276378009246, 0.451337838358], [ 0.499532743963, 0.514113569755, 0.447155873319], [ 0.903021153328, 0.452522616383, 0.452196428928], [ 0.326613796378, 0.684065903455, 0.448315560286], [ 0.817148765511, 0.659338395113, 0.444461732823], [ 0.305972687282, 0.92658236648 , 0.449386686919], [ 0.73756601769 , 0.86404589246 , 0.45455231909 ], [ 0.09797856853 , 0.056709259122, 0.452813892599], [ 0.603518710868, 0.051151090188, 0.446687112661], [ 0.088680293102, 0.200170553982, 0.458126734836], [ 0.510237250916, 0.406300804394, 0.459486617643], [ 0.883273182509, 0.591797161829, 0.458351567999], [ 0.314999629199, 0.801594576681, 0.459231681856], [ 0.687325399169, 0.996733056224, 0.459939195837], [ 0.992997972485, 0.212090691415, 0.471653392224], [ 0.222011829722, 0.244124984892, 0.464334468541], [ 0.391345353508, 0.404607590821, 0.470224809226], [ 0.629921604724, 0.432142729222, 0.469537628137], [ 0.801711244858, 0.595147661409, 0.473262148939], [ 1.013332202138, 0.654176214224, 0.463169779571], [ 0.196988176003, 0.792399734079, 0.469995181611], [ 0.437581011512, 0.816523349685, 0.469365013584], [ 0.605979998428, 0.98689646538 , 0.474781505957], [ 0.806778711703, 1.079449686237, 0.463931454756], [ 0.277182863112, 0.329691976449, 0.477412380571], [ 0.683643781383, 0.53238539522 , 0.480951726385], [ 0.073930015299, 0.730618447912, 0.476809879892], [ 0.483449239154, 0.921067104795, 0.480961931228], [ 0.871616139768, 0.14422863182 , 0.478023477051], [ 0.320840510813, 0.246867480756, 0.491516853467], [ 0.777409025316, 0.245654770669, 0.484380525618], [ 0.174088186055, 0.425186718505, 0.483248974661], [ 0.719660209885, 0.459986671372, 0.496300139591], [ 0.110526967133, 0.646429567446, 0.491041109085], [ 0.581449422038, 0.635359509121, 0.484800359323], [ 0.977615743111, 0.833646970992, 0.482727023255], [ 0.518668716376, 0.851758385992, 0.496514162504], [ 0.375410572696, 1.019768777598, 0.484057952807], [ 0.907674490681, 0.051138095258, 0.491474375678], [ 0.711040410339, 0.306918624404, 0.498295018767], [ 0.10756266476 , 0.501486789583, 0.496289770455], [ 0.511320735068, 0.699110748266, 0.498436261064], [ 0.908729516501, 0.904139668736, 0.496104448537], [ 0.308601979458, 0.101896668855, 0.496628809202], [ 0.573772397372, 0.261281231367, 0.501154725688], [-0.027414578546, 0.455172348358, 0.500429920059], [ 0.373426015371, 0.654557788165, 0.500917909081], [ 0.774517190718, 0.855495876042, 0.500411904666], [ 0.170646830032, 1.060062805823, 0.500004283174], [ 0.796437321172, 0.291432987741, 0.513278804874], [ 0.189483985635, 0.497987313898, 0.511905269879], [ 0.595363216409, 0.686865249386, 0.5135526192 ], [-0.008509052327, 0.899113248379, 0.511656061518], [ 0.388117951452, 0.095515934299, 0.512365201069], [ 0.069301612209, 0.25097138948 , 0.516600350206], [ 0.460238160416, 0.447369913382, 0.517570878382], [ 0.871695348993, 0.653090894551, 0.516634557108], [ 0.264122033206, 0.847384294593, 0.516818433675], [ 0.665064372831, 1.050015177127, 0.516904885906], [ 0.467995286344, 0.269211343015, 0.519363985117], [ 0.867618396379, 0.475291105526, 0.518604879069], [ 0.268562592122, 0.669340983477, 0.519166447737], [ 0.66676885666 , 0.871698881084, 0.518508921579], [ 0.069069108469, 1.073394936067, 0.518559895112], [ 0.755656453096, 0.163660274203, 0.529468566238], [ 0.154671277542, 0.369115258347, 0.528904002335], [ 0.553723049767, 0.56083048537 , 0.529878935958], [ 0.955205693175, 0.772717873755, 0.528788082929], [ 0.353668998157, 0.964031039052, 0.52899127204 ], [ 0.313499517225, 0.278907563354, 0.533063648039], [ 0.715694912879, 0.476950221066, 0.53305397631 ], [ 0.114935328181, 0.681764827996, 0.532830623991], [ 0.512993242319, 0.876941175552, 0.532812040811], [ 0.917364624519, 0.076821050143, 0.532915062993], [ 0.595354124164, 0.25819787312 , 0.534728406576], [-0.004955961854, 0.461013112643, 0.534207297535], [ 0.391473089579, 0.655776040951, 0.535058813784], [ 0.793313384152, 0.858950442896, 0.534305396778], [ 0.192303616639, 0.056000477359, 0.534327250666], [ 0.821437177059, 0.280373170181, 0.5476643548 ], [ 0.22019544564 , 0.485594538748, 0.547468671738], [ 0.616639816391, 0.684579585781, 0.54723942474 ], [ 0.020804999675, 0.883223272828, 0.548259105262], [ 0.417342409695, 0.084872121582, 0.546791941073], [ 0.101906411342, 0.261665849843, 0.547612704713], [ 0.502303656849, 0.46041163483 , 0.548977147596], [ 0.902922987241, 0.664634720799, 0.54763224719 ], [ 0.300277829029, 0.86408050446 , 0.548742616796], [ 0.701631629008, 0.06024880599 , 0.548225767485], [ 0.258368871845, 0.170672322408, 0.55235300836 ], [ 0.663658427199, 0.369513389956, 0.552991517223], [ 0.063720292382, 0.578786735697, 0.552253836633], [ 0.457139721672, 0.769695115841, 0.552799160269], [ 0.863975555207, 0.976481857894, 0.553073054177], [ 0.963531563482, 0.269489942473, 0.561897007534], [ 0.357229199414, 0.471879339205, 0.562390583926], [ 0.759199851803, 0.680488118702, 0.560966323815], [ 0.158530880543, 0.878034824877, 0.562932266071], [ 0.554629706652, 0.07087465492 , 0.561334664374], [ 0.933330445097, 0.09272358382 , 0.568160808404], [ 0.326566135392, 0.290388821099, 0.567516497136], [ 0.740070527457, 0.499725544963, 0.566014630907], [ 0.138766275652, 0.694805602091, 0.567795684697], [ 0.537279387516, 0.890297309313, 0.566464836715], [ 0.577587506718, 0.250399819187, 0.56680020319 ], [ 0.994056483742, 0.45381758437 , 0.566569634977], [ 0.391533340466, 0.65176171741 , 0.568906638782], [ 0.787774960255, 0.857014287967, 0.567280050727], [ 0.183417307848, 0.05754717159 , 0.567897105685], [ 0.429835595796, 0.078760556381, 0.580704385311], [ 0.83434949151 , 0.304248811513, 0.578904054892], [ 0.228853123347, 0.499556286099, 0.58057851725 ], [ 0.63228278375 , 0.699207853745, 0.579745489977], [ 0.037865537692, 0.89969805994 , 0.581809147983], [ 0.087303170552, 0.24903717628 , 0.580597070096], [ 0.476564930189, 0.441065358603, 0.580544129742], [ 0.894032543262, 0.662560009018, 0.579602350112], [ 0.291526734399, 0.852743972281, 0.581839472442], [ 0.685619249994, 0.0524642759 , 0.579414581879], [ 0.449944730612, 0.256762174228, 0.585856165564], [ 0.869961972691, 0.482727666317, 0.584187363087], [ 0.256545306426, 0.677037873426, 0.586664287662], [ 0.65671947208 , 0.876708803454, 0.585528773289], [ 0.078170611338, 0.074973749943, 0.588524832591], [ 0.760622716894, 0.179366631028, 0.591927174685], [ 0.16268051916 , 0.372714199421, 0.594450374827], [ 0.554191076027, 0.571666055168, 0.592453859484], [ 0.948497977218, 0.77937074456 , 0.595492440563], [ 0.366749239304, 0.962036358326, 0.593649200568], [ 0.923725273897, 0.12668698415 , 0.601620230668], [ 0.331560829589, 0.318734958863, 0.602723320123], [ 0.721167766484, 0.505297871241, 0.596033955828], [ 0.120753853064, 0.710733247699, 0.603206090887], [ 0.522942253389, 0.910556592826, 0.600465032512], [ 0.607630497357, 0.266956771175, 0.596330077819], [ 0.991586638933, 0.431911543055, 0.600914671672], [ 0.388960971256, 0.627378929758, 0.602705604652], [ 0.797270645036, 0.876797219257, 0.600462521373], [ 0.23699994533 , 0.056665216964, 0.600524512768], [ 0.458085443919, 0.146357490188, 0.611348421369], [ 0.785381670397, 0.320409385635, 0.611944410225], [ 0.199474354023, 0.493562144316, 0.611711346507], [ 0.615067339836, 0.675894527352, 0.611378360047], [ 1.014560669969, 0.917176861026, 0.610841136029], [ 0.696837113187, 0.080986527359, 0.61166086294 ], [ 0.118767321087, 0.235371112338, 0.610169370783], [ 0.547539679412, 0.444436487989, 0.612712018553], [ 0.88635779352 , 0.635136240016, 0.610449098685], [ 0.332299964008, 0.86784027312 , 0.612253412201], [ 0.282826790823, 0.174986558854, 0.619870088076], [ 0.608903972333, 0.267089650574, 0.619838334357], [ 0.042391672407, 0.568875338071, 0.61966912129 ], [ 0.455764798311, 0.7344049115 , 0.621686408567], [ 0.858380470304, 0.000458297483, 0.618759465691], [ 0.529222149745, 0.000490700397, 0.622145048668], [ 0.95538251636 , 0.284976801065, 0.619351313321], [ 0.368339577038, 0.462067859171, 0.621737106743], [ 0.722499310802, 0.536498571125, 0.618970726334], [ 0.163148028941, 0.844126027428, 0.6218342853 ], [ 0.107481194608, -0.036041277234, 0.638340259372], [ 0.366211890062, 0.041837659312, 0.636225647513], [ 0.625153584097, 0.114522470285, 0.637093784292], [ 0.905651188694, 0.156043837513, 0.635089221108], [ 0.170658586639, 0.232128812567, 0.638171799817], [ 0.423594650097, 0.307877608081, 0.634714158973], [ 0.694226643634, 0.380564596039, 0.636868710003], [ 0.974526636639, 0.433013914409, 0.634818249663], [ 0.235776482885, 0.503067099803, 0.638835883965], [ 0.484735011755, 0.579089395502, 0.636034828095], [ 0.767025225661, 0.633806736393, 0.638091506213], [ 0.052501120752, 0.705242945267, 0.635956442855], [ 0.299427391533, 0.769360524715, 0.637939028238], [ 0.56072970266 , 0.84460438902 , 0.635989446734], [ 0.832894490789, 0.902749643622, 0.637624358217], [ 0.950049971273, 0.013617481703, 0.649905051914], [ 0.212128599919, 0.078995992477, 0.650033587217], [ 0.474047767561, 0.156758969183, 0.649973146804], [ 0.743821340258, 0.215930902461, 0.649543430407], [ 0.017166189112, 0.27704477427 , 0.650237125624], [ 0.275381855337, 0.348449366118, 0.650184489876], [ 0.54271908854 , 0.422516330623, 0.649575462339], [ 0.811228987433, 0.480684796972, 0.649921453989], [ 0.082843081324, 0.544802152565, 0.650711292486], [ 0.341206320503, 0.619591952465, 0.650494586787], [ 0.611865257447, 0.686221068482, 0.649380901445], [ 0.879341281651, 0.74832245824 , 0.648249654688], [ 0.145784796537, 0.81186212527 , 0.651818658969], [ 0.408244223298, 0.887327543771, 0.650345087934], [ 0.679261184867, -0.051133010525, 0.649823881284], [ 0.522741860636, -0.003504770092, 0.663256019394], [ 0.790311239576, 0.061099760755, 0.66304358054 ], [ 0.057385634035, 0.124403325991, 0.663553963641], [ 0.323587418078, 0.193868121749, 0.663691538461], [ 0.589527478423, 0.263197941662, 0.662968633302], [ 0.857440280364, 0.32530563881 , 0.663009895688], [ 0.123376099688, 0.390752935498, 0.663689515212], [ 0.390589703339, 0.460422320556, 0.663599986374], [ 0.65581168573 , 0.528020119022, 0.663038059521], [ 0.924000605149, 0.592676972307, 0.663204046532], [ 0.189744733593, 0.657799010505, 0.664215960658], [ 0.457200199386, 0.728732877167, 0.6634731378 ], [ 0.72428217964 , 0.793621069696, 0.662867894666], [ 0.988347136216, 0.857220294831, 0.663552777232], [ 0.257629143627, -0.073158680554, 0.664075262442], [ 0.10119413386 , -0.028616261979, 0.6771232944 ], [ 0.368824075692, 0.038650393604, 0.676954230845], [ 0.634726317905, 0.105157914507, 0.676502569169], [ 0.900385020291, 0.171251436454, 0.676541922354], [ 0.168345966754, 0.236998486727, 0.676901195633], [ 0.435835499862, 0.305696084977, 0.676807863387], [ 0.701497659707, 0.371225864644, 0.676424237004], [ 0.967525451257, 0.435803296686, 0.676739604289], [ 0.234840238056, 0.503572844112, 0.677099028224], [ 0.502672519045, 0.572127500069, 0.676719489457], [ 0.768473754714, 0.638480265689, 0.676298346566], [ 0.032864333159, 0.702783135208, 0.67699733974 ], [ 0.302331239775, 0.770937513452, 0.67730528486 ], [ 0.568232050711, 0.838675954109, 0.676677456753], [ 0.834872105003, 0.903843723094, 0.676440713662], [ 0.945314407038, 0.015351655687, 0.690268288256], [ 0.212779638442, 0.082183502473, 0.690503880816], [ 0.480043251394, 0.149569021639, 0.69029030906 ], [ 0.745817320918, 0.215795761509, 0.690133514582], [ 0.012337243391, 0.281491067537, 0.690322134037], [ 0.279860654384, 0.348363344514, 0.690439851204], [ 0.546752494143, 0.416172133066, 0.690202028043], [ 0.812322063568, 0.48236600804 , 0.690122066754], [ 0.078745070576, 0.547775750332, 0.690441510296], [ 0.346797891706, 0.615018522656, 0.690478801564], [ 0.613435755883, 0.682761684014, 0.690152842151], [ 0.878412399892, 0.748748006498, 0.69023051626 ], [ 0.14550976778 , 0.815140252856, 0.69053753644 ], [ 0.41361954965 , 0.882687711304, 0.690424439054], [ 0.679647245527, -0.050606316096, 0.690137568189], [ 0.524596754868, -0.006418515687, 0.70361118893 ], [ 0.790702461881, 0.059944265119, 0.703509599606], [ 0.056829420857, 0.126662541083, 0.703695977794], [ 0.324269589601, 0.193520776006, 0.703716881667], [ 0.59117740976 , 0.260135898106, 0.703550035603], [ 0.857000284532, 0.32647470905 , 0.703566280639], [ 0.123675572736, 0.392997667399, 0.703733826191], [ 0.391203584408, 0.460133848305, 0.703693286215], [ 0.657818188792, 0.526703950675, 0.7035033051 ], [ 0.923433399046, 0.592933502463, 0.703613022431], [ 0.190424674956, 0.659793902241, 0.703807963024], [ 0.458050501093, 0.726748685141, 0.703687776186], [ 0.724254534109, 0.793321898704, 0.70350011228 ], [ 0.990116698903, 0.859756809179, 0.703685733866], [ 0.257432605893, -0.073190431131, 0.703806038529], [ 0.10175491897 , -0.029106284787, 0.717156864653], [ 0.369012077534, 0.037722076815, 0.717163948458], [ 0.635564885526, 0.10448336769 , 0.717071774044], [ 0.90168581624 , 0.170943499322, 0.71708852518 ], [ 0.168614122329, 0.237462174705, 0.717156988769], [ 0.43570884018 , 0.304330100833, 0.717134363065], [ 0.702051791674, 0.371094492909, 0.717061859052], [ 0.968344244254, 0.437440516917, 0.717105765 ], [ 0.235411775146, 0.504058319393, 0.717165567453], [ 0.502424371382, 0.571010899307, 0.717114790272], [ 0.768509514555, 0.63769304778 , 0.717063764977], [ 0.034965662192, 0.704118040912, 0.717145494133], [ 0.302198963563, 0.770892511065, 0.71717849624 ], [ 0.5690163932 , 0.837815098652, 0.717098392251], [ 0.835046883972, 0.904404316063, 0.717078713791], [ 0.946546734976, 0.015381170051, 0.730373422513], [ 0.213343056282, 0.082146206173, 0.730418276304], [ 0.480300344234, 0.148866552714, 0.730371683912], [ 0.746802744141, 0.215396350722, 0.730335255245], [ 0.013217465372, 0.282027803437, 0.73038793071 ], [ 0.280123119654, 0.348780951282, 0.730409951274], [ 0.546992277973, 0.41549265863 , 0.730353061551], [ 0.81337449106 , 0.482020912399, 0.730344889839], [ 0.079889388861, 0.548650462661, 0.730401816131], [ 0.346848799549, 0.615438223612, 0.730407522964], [ 0.613631965804, 0.682092451815, 0.730345659657], [ 0.879928278625, 0.748668062959, 0.73036173145 ], [ 0.146616981879, 0.815388730004, 0.730420414159], [ 0.413620896426, 0.882163819985, 0.730397692208], [ 0.6802109818 , -0.051216832741, 0.730334012636], [ 0.524689685101, -0.007037798244, 0.743870170469], [ 0.791163077395, 0.059597365685, 0.743858584097], [ 0.057790432545, 0.126193479335, 0.743877231104], [ 0.324640514257, 0.192899339042, 0.743884458904], [ 0.591325894027, 0.259631108799, 0.743863787254], [ 0.857808664688, 0.326237526273, 0.743861317431], [ 0.124502113036, 0.392839138516, 0.743881707243], [ 0.391340227843, 0.459560505942, 0.743880329656], [ 0.657945192394, 0.526276559154, 0.743860581299], [ 0.924447233717, 0.592864086203, 0.743864962631], [ 0.191192314602, 0.659485009773, 0.743885410676], [ 0.458022190379, 0.726234133561, 0.74387610169 ], [ 0.724545065101, 0.792935191272, 0.743858809738], [ 0.99109415618 , 0.859517608764, 0.74387069857 ], [ 0.257921179011, -0.073794321788, 0.743886278989], [ 0.102015528804, -0.029966759761, 0.757461685415], [ 0.36873847241 , 0.036750544991, 0.757463559827], [ 0.635433406918, 0.103406322068, 0.757445990312], [ 0.902047135367, 0.170039049122, 0.757449243245], [ 0.168697889728, 0.236729957868, 0.757466728193], [ 0.435431054051, 0.303421700913, 0.7574596793 ], [ 0.702088235067, 0.370062017591, 0.757443629708], [ 0.968691222121, 0.436704389592, 0.757454420809], [ 0.235368627824, 0.503386824527, 0.757468341217], [ 0.502094525705, 0.570071739183, 0.757455977216], [ 0.768738347474, 0.636695097968, 0.757446121315], [ 0.035342345317, 0.703346780268, 0.757458494856], [ 0.302049952243, 0.7700605606 , 0.757467084405], [ 0.568775692022, 0.836727457967, 0.757451249733], [ 0.835385839797, 0.903361044703, 0.757445523446], [ 0.946975174673, 0.014893187503, 0.77094191234 ], [ 0.213665317015, 0.081554803874, 0.770951703486], [ 0.480380484627, 0.148253698782, 0.770946358216], [ 0.747014039953, 0.214923297704, 0.770937964461], [ 0.013639918123, 0.281559863402, 0.770945743067], [ 0.280354496184, 0.348228064692, 0.77095280483 ], [ 0.547047806978, 0.414919016475, 0.770944121681], [ 0.813660735289, 0.48156802048 , 0.770940068332], [ 0.080305954392, 0.548210629473, 0.770949570721], [ 0.347022186101, 0.61489147713 , 0.77095189443 ], [ 0.613698197008, 0.681577076552, 0.770941655238], [ 0.880312755135, 0.748226145323, 0.770941036306], [ 0.146975976801, 0.814873931633, 0.770951155476], [ 0.413698283609, 0.881570280369, 0.770949535756], [ 0.68035619887 , -0.051745586882, 0.770938545378], [ 0.525268885705, -0.006927364759, 0.78271752647 ], [ 0.791887122726, 0.059736569565, 0.782712682145], [ 0.058532745522, 0.126373280037, 0.78272007609 ], [ 0.325257970119, 0.193053493691, 0.782723803372], [ 0.591938014372, 0.259744781933, 0.782716355862], [ 0.858542316548, 0.326390779783, 0.782715052198], [ 0.125207122812, 0.393032858635, 0.782723450604], [ 0.391932799355, 0.459717933462, 0.782723947994], [ 0.658584376591, 0.526404791913, 0.78271585873 ], [ 0.925192926718, 0.593047274445, 0.782717854445], [ 0.191881003689, 0.659698159881, 0.782724763246], [ 0.458594534342, 0.726391135974, 0.782720831439], [ 0.725232363883, 0.793070829681, 0.782713332808], [ 0.991853630929, 0.85971309212 , 0.78271806631 ], [ 0.258561619456, -0.073624083996, 0.782723876924], [ 0.065264605309, 0.141070553221, 0.212944128279], [ 0.206864897803, 0.282566719295, 0.203369505204], [ 0.565397404584, 0.140876302993, 0.212942829339], [ 0.70698865029 , 0.282407956171, 0.203372741492], [ 0.315420623234, 0.390801283485, 0.212947916578], [ 0.456908030727, 0.532410537808, 0.203373219535], [ 0.815428881647, 0.390821028756, 0.212947714308], [ 0.956818956 , 0.532488125978, 0.203369902596], [ 0.065223960846, 0.640894688812, 0.212953295968], [ 0.206771278356, 0.782412017648, 0.203368268471], [ 0.565346634071, 0.640926495509, 0.212921701185], [ 0.706997429584, 0.782548262322, 0.20338555077 ], [ 0.315382638208, 0.890800528742, 0.212936790949], [ 0.457039550898, 1.03235398064 , 0.203379063387], [ 0.81530793103 , 0.890999572072, 0.212941993365], [ 0.956929072245, 1.032507410638, 0.203372234036], [ 0.590243184008, 0.167832539916, 0.394891648253], [ 0.762192383077, 0.839607827083, 0.395317169908]] # 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, iteration_control_parameters=NonSelfconsistent, ) # %% Set Calculator bulk_configuration.setCalculator(calculator) bulk_configuration.update() nlsave('HkMG-Al-substitution_results.hdf5', bulk_configuration) kpoints = KpointDensity(density_a=7.0 * Angstrom, density_b=7.0 * Angstrom) pdos = ProjectedDensityOfStates( configuration=bulk_configuration, kpoints=kpoints, projections=ProjectOnSites, energies=numpy.linspace(-10.0, 10.0, 1001) * eV, ) nlsave('HkMG-Al-substitution_results.hdf5', pdos) edd_sf = grid_values_predictor.predictElectronDifferenceDensity(bulk_configuration, calculator) edd = buildGridValuesFromScalarField(ElectronDifferenceDensity, edd_sf, bulk_configuration) hdp = hartreeDifferencePotentialFromDensity(edd) nlsave('HkMG-Al-substitution_results.hdf5', hdp)