from QATK.Calculators.DFT import * from QATK.Core import * # Set up lattice vector_a = [10.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 10.0, 0.0]*Angstrom vector_c = [0.0, 0.0, 18.7]*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, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, 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, Hafnium, Hafnium, Hafnium, Hafnium, 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, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen, Oxygen] # Define coordinates fractional_coordinates = [[ 0.170550858449, 0.843015212368, 0.687325541537], [ 0.687098889753, 0.90495219017 , 0.36699793103 ], [ 0.769365581326, 0.185568429965, 0.301924996764], [ 0.140033391285, 0.748118981264, 0.458277872422], [ 0.372848348185, 0.593906622141, 0.680802540498], [ 0.734571218748, 0.047048691418, 0.644802348181], [ 0.794518091806, 0.4376074087 , 0.47471497503 ], [ 0.499201658032, 0.309004101203, 0.307472289076], [ 0.640425786001, 0.771600203018, 0.652907172835], [ 0.059665878852, 0.268466409928, 0.333044628015], [ 0.008707916548, 0.966704584655, 0.559566420236], [ 0.671166043686, 0.727736474091, 0.489713941963], [ 0.259450712531, 0.49588778371 , 0.537797660204], [ 0.051056106687, 0.259600877661, 0.497300362476], [ 0.985805547148, 0.53968756682 , 0.353780770261], [ 0.869496724192, 0.746996109305, 0.744758105328], [ 0.454647721064, 0.084442696231, 0.559498852508], [ 0.485515894146, 0.34940101078 , 0.467954200338], [ 0.304466419956, 0.124823848213, 0.715310994033], [ 0.432412941876, 0.85125661244 , 0.440410332072], [ 0.159022866663, 0.196031280228, 0.749611000167], [ 0.273803785392, 0.813741538274, 0.42089741557 ], [ 0.250747680164, 0.706592766435, 0.698080533227], [ 0.054883382153, 0.66607969835 , 0.397320258023], [ 0.613629055189, 0.092519954706, 0.58437373626 ], [ 0.660942872409, 0.313148776672, 0.31224823677 ], [ 0.091017215672, 0.212535733358, 0.415298255657], [ 0.649820932257, 0.357306350836, 0.474619178158], [ 0.902445918492, 0.332952901219, 0.514021565623], [ 0.247123465922, 0.940584875735, 0.749725736049], [ 0.796955498957, 0.143457829671, 0.700789455049], [ 0.863029723168, 0.472185760071, 0.399400880194], [ 0.059353119688, 0.121975022895, 0.546172388622], [ 0.519291882407, 0.926047683439, 0.377861934392], [ 0.134657679382, 0.910687589048, 0.614844726222], [ 0.029743891405, 0.799160907822, 0.725134638461], [ 0.418719087578, 0.948076874257, 0.514668846416], [ 0.892575511882, 0.271763782144, 0.329845513803], [ 0.414896669909, 0.499539439842, 0.742404389416], [ 0.758036423958, 0.588804226804, 0.507459678959], [ 0.405612763875, 0.481189659508, 0.499127840886], [ 0.300463261805, 0.498541904027, 0.62342584797 ], [ 0.857505871221, 0.963493227521, 0.594658794977], [ 0.635360455702, 0.789873148537, 0.56876093396 ], [ 0.786250228754, 0.697303808946, 0.672318128652], [ 0.185607565332, 0.639727045022, 0.522257901677], [ 0.516609293772, 0.709856726683, 0.458190635311], [ 0.506573007964, 0.693716523731, 0.679329787563], [ 0.036044808365, 0.862739454988, 0.49221013524 ], [ 0.729334981285, 0.069005234176, 0.355958008566], [ 0.641081109203, 0.920983115532, 0.691542850446], [ 0.42660933467 , 0.216082260699, 0.507782957223], [ 0.16268907595 , 0.363484857743, 0.531288056997], [ 0.106284566044, 0.428156214256, 0.339029576352], [ 0.343002674628, 0.100331991005, 0.628854112719], [ 0.434385955892, 0.347817313461, 0.383955303406], [ 0.903454460848, 0.593793349278, 0.279573234428], [ 0.743302566474, 0.854659124436, 0.449193549906], [ 0.43316212074 , 0.189378471233, 0.26753853989 ], [ 0.768069989669, 0.813862310592, 0.311055895056], [ 0.22515120266 , 0.408450517702, 0.998501355074], [ 0.577400763618, 0.511706745755, 1.013735239892], [ 0.882384893357, 0.085209259361, 0.837283017093], [ 0.55644682471 , 0.743681161464, 1.166633521031], [ 0.640907503742, 0.324081690791, 0.844120820328], [ 0.725200418318, 0.910755633881, 0.999599455479], [ 0.47262057842 , 0.157424645188, 0.997978350599], [ 0.26066685045 , 0.194080283796, 0.852631782916], [ 1.00055945418 , 0.44348860499 , 0.856015020965], [ 0.975368349014, 0.658052937841, 1.002680123615], [ 0.37767599648 , 0.552628652178, 0.847006370112], [ 0.058933919714, 0.244020745645, 1.155556636823], [ 0.404259503331, 0.335204142636, 1.159752854316], [ 0.329310616479, 0.761754521567, 1.012542931288], [ 0.825128480522, 0.261737487575, 1.011679013423], [ 0.747289282525, 0.674492278222, 0.863895264418], [ 0.157754660406, 0.590970635969, 1.164106989214], [ 0.502436314746, 0.940609682498, 0.851114465044], [ 0.078567905971, 0.011668983505, 1.010630977282], [ 0.808352806465, 0.494534029993, 1.161421859279], [ 0.306402365323, 0.990010193209, 1.166389762349], [ 0.643847092441, 0.086876773235, 1.157248659388], [ 0.135225685557, 0.825005518997, 0.847117228588], [ 0.905074009661, 0.847413946636, 1.168876795669], [ 0.610387337265, 0.545719185931, 1.12468579728 ], [ 0.19108833072 , 0.383247723368, 0.872385223482], [ 0.621519758571, 0.296848735983, 0.953867586568], [ 0.610591150969, 0.291314882787, 1.178508639172], [ 0.36184413128 , 0.796543853575, 0.882610620114], [ 0.440478372831, 0.348648990915, 0.839430729847], [ 0.269752461442, 0.954416671097, 1.269877246948], [ 0.520434971418, 0.95119602124 , 1.206016339332], [ 0.685237973028, 0.867121876314, 0.869289741425], [ 0.349021071588, 0.527273453531, 1.194760514317], [ 0.683403741231, 0.118546455897, 1.046166122738], [ 0.694820282661, 0.884871887051, 1.107793312643], [ 0.277327708101, 0.215394693877, 0.968218089718], [ 0.027514865996, 0.44214624315 , 1.197760698903], [ 0.682530671469, 0.127093748291, 0.82116961154 ], [ 0.112793571553, 0.798558964365, 0.954724788858], [ 0.184374583874, 0.61943871782 , 1.049940315566], [ 0.200646830437, 0.376398198211, 1.105395660319], [ 0.439449574046, 0.11943244186 , 0.882975812917], [ 0.855657421553, 0.293276620516, 1.125277674218], [ 0.943775130449, 0.62949764056 , 1.110075029347], [ 0.933754701842, 0.889267438929, 0.829285744935], [ 0.363618042281, 0.548263223513, 0.957371634943], [ 0.836299261153, 0.049246062307, 1.201233902708], [ 0.096473585424, 0.782500823225, 1.193601027722], [ 0.862344469027, 0.051253703858, 0.950001378272], [ 0.77902131305 , 0.461711792039, 1.027454334878], [ 0.518688880628, 0.695603442939, 1.269937533852], [ 0.794192530185, 0.48689573664 , 1.272816036445], [ 0.359579530736, 0.792936506518, 1.124961977891], [ 0.867234788445, 0.290913325432, 0.885901690833], [ 0.935518080846, 0.872131867822, 1.051656210478], [ 0.109885809204, 0.043230642921, 1.124280714633], [ 0.762223246257, 0.708420656426, 1.19612886137 ], [ 0.067158074337, 0.171447149658, 1.261393949271], [ 0.275816416975, 0.959909012218, 1.025944340966], [ 0.115224044204, 0.047161446407, 0.886333248224], [ 0.598666917593, 0.541581220675, 0.887157286055], [ 0.946802147881, 0.632092052642, 0.87847675274 ], [ 0.780292941943, 0.714954170078, 0.971305044164], [ 0.52786645461 , 0.710729544729, 1.025962370327], [ 0.027816662012, 0.462435878033, 0.96768550491 ], [ 0.257507888539, 0.212019290014, 1.199343794286], [ 0.024580882451, 0.211752068557, 1.030340726938], [ 0.531133946751, 0.9594357516 , 0.966241004839], [ 0.188829940459, 0.62878953407 , 0.825291931102], [ 0.440498559579, 0.126637465648, 1.107235421155], [ 0.436293242241, 0.367742739966, 1.0471675934 ]] # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # %% Set LCAOCalculator # %% LCAOCalculator # ---------------------------------------- # Exchange-Correlation # ---------------------------------------- exchange_correlation = GGAHalf.PBE 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, algorithm_parameters=algorithm_parameters, ) # %% Set Calculator bulk_configuration.setCalculator(calculator) bulk_configuration.update() nlsave('SiOHf_results.hdf5', bulk_configuration)