from QATK.Analysis import * from QATK.Calculators.DFT import * from QATK.Core import * # %% SiGe-nanowire # Set up lattice lattice = SimpleTetragonal(40.04546202772588*Angstrom, 5.4306*Angstrom) # Define elements elements = [Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Germanium, Silicon, Silicon, Silicon, Germanium, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Germanium, Silicon, Silicon, Silicon, Silicon, Germanium, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Germanium, Silicon, Germanium, Silicon, Germanium, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Germanium, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Germanium, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen] # Define coordinates fractional_coordinates = [[ 0.275653560091, 0.409191131607, 0.337672903375], [ 0.274973203032, 0.554398025955, 0.376217527054], [ 0.274357426442, 0.480527000879, 0.872141739685], [ 0.276782472399, 0.62484222877 , 0.906697043971], [ 0.410428980505, 0.275719356433, 0.337674500394], [ 0.344739304643, 0.343400307609, 0.365245355869], [ 0.378859020463, 0.377143636024, 0.113540240776], [ 0.413397476385, 0.413038314737, 0.367240220502], [ 0.379656462367, 0.30938982927 , 0.606755991044], [ 0.413767239092, 0.343461888584, 0.862612663041], [ 0.30914457464 , 0.37744486014 , 0.599667689902], [ 0.343791476862, 0.412788204851, 0.860939097828], [ 0.308385571713, 0.447694726151, 0.120605460679], [ 0.344025395316, 0.482477320682, 0.366024650483], [ 0.378472464581, 0.517530725185, 0.122045296443], [ 0.412476226106, 0.552747348913, 0.367867291487], [ 0.37864333631 , 0.449113348401, 0.615782281105], [ 0.412366830981, 0.48253351263 , 0.873096757126], [ 0.308575137097, 0.517562514899, 0.625520490482], [ 0.34469942154 , 0.552866749875, 0.878136591219], [ 0.309614007932, 0.587165136461, 0.129320829123], [ 0.344534569215, 0.621420437428, 0.378146607523], [ 0.378500850554, 0.655458970998, 0.116955218115], [ 0.413523954829, 0.691396393346, 0.370844808939], [ 0.379007292136, 0.586804333189, 0.62469285332 ], [ 0.413531366707, 0.621203427725, 0.872922224738], [ 0.310036087022, 0.655114233055, 0.633102269315], [ 0.344507270271, 0.690246513133, 0.866471616149], [ 0.374057954134, 0.725135234169, 0.599054451221], [ 0.553142783134, 0.276406551747, 0.384995617613], [ 0.481899812044, 0.276094231308, 0.862606853326], [ 0.448236755313, 0.308990545692, 0.116500168233], [ 0.482929839566, 0.343913477159, 0.370856107772], [ 0.517324837381, 0.378497605383, 0.122130707572], [ 0.552621389895, 0.412390462289, 0.366993598035], [ 0.517523147301, 0.30939948575 , 0.624093861981], [ 0.552105750015, 0.344308313623, 0.874500528445], [ 0.448789115874, 0.378151407501, 0.622087547333], [ 0.482387294684, 0.412566070417, 0.874339960633], [ 0.448150676376, 0.448331982944, 0.113164811564], [ 0.481923305537, 0.48207829084 , 0.366333791755], [ 0.517599744035, 0.517776571721, 0.126333999141], [ 0.552481190039, 0.5524597648 , 0.388462004915], [ 0.517537789732, 0.447704817601, 0.620194120331], [ 0.552964043373, 0.482549144828, 0.8756029807 ], [ 0.447589525357, 0.517658627528, 0.620958763249], [ 0.482293342594, 0.553216771919, 0.875614714237], [ 0.447747363799, 0.587149390076, 0.125167233671], [ 0.482454181573, 0.621189702963, 0.378348679915], [ 0.517044396419, 0.656378000137, 0.137741985578], [ 0.552710253736, 0.690611793086, 0.386642042852], [ 0.516807944125, 0.586702697918, 0.626855475332], [ 0.552108351786, 0.621069768583, 0.886444299567], [ 0.448668828146, 0.655475617312, 0.629888638875], [ 0.48326715262 , 0.690616442339, 0.878232058541], [ 0.448206975737, 0.725358742889, 0.106464468798], [ 0.519000226277, 0.723533249401, 0.63870269489 ], [ 0.624475919987, 0.276549241345, 0.910014012515], [ 0.586626048426, 0.309609834875, 0.130468000854], [ 0.621299226294, 0.344228864676, 0.378987560994], [ 0.655689089622, 0.378611968863, 0.120670550679], [ 0.69059556357 , 0.413171931401, 0.36927131989 ], [ 0.655019497734, 0.309730184854, 0.635517719583], [ 0.690201945945, 0.344892154388, 0.864160238591], [ 0.586624931156, 0.378736971805, 0.624000296741], [ 0.621217864658, 0.413063748382, 0.872370144413], [ 0.586613598987, 0.447271303692, 0.120000239318], [ 0.621322838415, 0.482670790424, 0.377950809473], [ 0.656658161484, 0.517941287178, 0.127705607513], [ 0.690847259349, 0.552379383945, 0.385886102726], [ 0.656421506633, 0.44730835223 , 0.628620780284], [ 0.690799728246, 0.482709443681, 0.876621162422], [ 0.586720452365, 0.518046455208, 0.636310420356], [ 0.6213227157 , 0.55213851261 , 0.886767053034], [ 0.587458255204, 0.586210354644, 0.142005904515], [ 0.621805087096, 0.62128859503 , 0.387550839416], [ 0.655766577205, 0.655375524116, 0.132855580205], [ 0.656012648361, 0.58664544466 , 0.640039757179], [ 0.690252010195, 0.620765117343, 0.894215663735], [ 0.587593744335, 0.656256400069, 0.63649959579 ], [ 0.621339858879, 0.690165949649, 0.894102310058], [ 0.590461182995, 0.723783292264, 0.163859819449], [ 0.723560422275, 0.37531117649 , 0.590063093682], [ 0.723710109411, 0.446952979899, 0.115671270968], [ 0.723905984249, 0.518475693875, 0.63769551626 ], [ 0.724003801525, 0.590212586908, 0.164393463363], [ 0.259817908806, 0.386013349182, 0.154330210541], [ 0.246861052481, 0.425290758093, 0.468845911676], [ 0.24971333063 , 0.536348907011, 0.222658108901], [ 0.254359207069, 0.576897999179, 0.536432925279], [ 0.254135408068, 0.45783569554 , 0.710496378282], [ 0.248723261118, 0.498323394287, 0.023805655361], [ 0.247442147188, 0.608557365285, 0.784255610017], [ 0.261883077091, 0.648910140505, 0.088264563799], [ 0.426222372415, 0.246311558359, 0.462622412179], [ 0.386363030121, 0.26087703686 , 0.15562288557 ], [ 0.323249476922, 0.320916495004, 0.211020685799], [ 0.358176120885, 0.286669138423, 0.760697984066], [ 0.286168795523, 0.355471301705, 0.748500098895], [ 0.287097851448, 0.676306002039, 0.479441145368], [ 0.322700255047, 0.712316424997, 0.022335724136], [ 0.349348582911, 0.740436895411, 0.422998332085], [ 0.389504521941, 0.754285236141, 0.730367276036], [ 0.574952263876, 0.256075193146, 0.551506761355], [ 0.534221262345, 0.25090858664 , 0.240264233926], [ 0.500344118356, 0.250199730492, 0.006899008456], [ 0.459761087827, 0.256280691252, 0.695126984747], [ 0.427279378139, 0.745237419576, 0.930421492291], [ 0.46770410565 , 0.751253013018, 0.244013346037], [ 0.500030648613, 0.748693750099, 0.490937401436], [ 0.540709119515, 0.744169556715, 0.80347669786 ], [ 0.648451802353, 0.261699018349, 0.092659276343], [ 0.608254906644, 0.247155747889, 0.787960603895], [ 0.676195815345, 0.286655427585, 0.482583090579], [ 0.713193004633, 0.323674719985, 0.017372038772], [ 0.677920201817, 0.677401599139, 0.286406801003], [ 0.712919025199, 0.64229850813 , 0.740354546964], [ 0.642998454354, 0.712933897595, 0.742165756091], [ 0.574292067322, 0.752940026625, 1.037992562548], [ 0.614393031719, 0.739128546698, 0.344669503172], [ 0.752865640704, 0.39156534316 , 0.713114208978], [ 0.738439000405, 0.351354108064, 0.407519174985], [ 0.749232918833, 0.465765460692, 0.260946192122], [ 0.743948505839, 0.425225705008, 0.948035806945], [ 0.744007027018, 0.540370791624, 0.805078952411], [ 0.749516257954, 0.499931495424, 0.491272606989], [ 0.738985395681, 0.614240749652, 0.346004559369], [ 0.753267580062, 0.574174432071, 1.038995264966]] # Set up configuration sigenanowire = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # %% Set LCAOCalculator # %% LCAOCalculator 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 ) calculator = LCAOCalculator( numerical_accuracy_parameters=numerical_accuracy_parameters, checkpoint_handler=NoCheckpointHandler, ) # %% Set Calculator sigenanowire.setCalculator(calculator) sigenanowire.update() nlsave('SiGe_nanowire.hdf5', sigenanowire) # %% Bandstructure bandstructure = Bandstructure( configuration=sigenanowire, route=['Z', 'G', 'Z'], points_per_segment=50 ) nlsave('SiGe_nanowire.hdf5', bandstructure, object_id='Bandstructure SCF') # %% Set LCAOCalculator # %% LCAOCalculator 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 ) model = PretrainedGridValuesModels.density_SiGe grid_values_predictor = DensityPredictor( model=model, ) algorithm_parameters = AlgorithmParameters(grid_values_predictor=grid_values_predictor) calculator_1 = LCAOCalculator( numerical_accuracy_parameters=numerical_accuracy_parameters, iteration_control_parameters=NonSelfconsistent, checkpoint_handler=NoCheckpointHandler, algorithm_parameters=algorithm_parameters, ) # %% Set Calculator sigenanowire.setCalculator(calculator_1) sigenanowire.update() nlsave('SiGe_nanowire.hdf5', sigenanowire) # %% Bandstructure bandstructure_1 = Bandstructure( configuration=sigenanowire, route=['Z', 'G', 'Z'], points_per_segment=50 ) nlsave('SiGe_nanowire.hdf5', bandstructure_1, object_id='Bandstructure ML non-SCF')