# -*- coding: utf-8 -*- # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [40.0, 0.0, 0.0]*Angstrom vector_b = [0.0, 40.0, 0.0]*Angstrom vector_c = [0.0, 0.0, 40.0]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, 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0.411302775], [ 0.358357725, 0.64170175 , 0.660978225], [ 0.124011775, 0.3099205 , 0.06657275 ], [ 0.8429436 , 0.08840685 , 0.88206595 ], [ 0.816673 , 0.515324275, 0.428829325], [ 0.817506825, 0.63785765 , 0.53529095 ], [ 0.49658755 , 0.700678875, 0.269438275], [ 0.515743575, 0.805057575, 0.866734225], [ 0.2548044 , 0.461437725, 0.6849281 ], [ 0.0923736 , 0.438241375, 0.27139765 ], [ 0.605524375, 0.334926375, 0.561506475], [ 0.76995405 , 0.1209622 , 0.79195275 ], [ 0.46863485 , 0.6211104 , 0.670335375], [ 0.0312146 , 0.08984475 , 0.244812275], [ 0.4095392 , 0.6517597 , 0.244881575], [ 0.42704025 , 0.514665025, 0.193576 ], [ 0.339825125, 0.8448081 , 0.7934511 ], [ 0.25967795 , 0.946120275, 0.241193625], [ 0.0340646 , 0.077101325, 0.367384875], [ 0.8762451 , 0.747524025, 0.739706525], [ 0.0983793 , 0.6639731 , 0.956135175], [ 0.369622275, 0.090525975, 0.593588225], [ 0.884170725, 0.17999595 , 0.3817296 ], [ 0.871411775, 0.413918325, 0.829053675], [ 0.41927125 , 0.144535275, 0.1880686 ], [ 0.182062025, 0.18201515 , 0.5148961 ], [ 0.858485575, 0.718909975, 0.5581307 ], [ 0.4837871 , 0.382653425, 0.817565275], [ 0.3890059 , 0.13684435 , 0.439934775], [ 0.699267875, 0.152920975, 0.812823175], [ 0.453220325, 0.47132165 , 0.301850725], [ 0.8848827 , 0.817227675, 0.951586125], [ 0.13979615 , 0.7221523 , 0.264396675], [ 0.0268766 , 0.1861736 , 0.756023275], [ 0.6762145 , 0.14530495 , 0.96000505 ], [ 0.44722145 , 0.8345886 , 0.735141275], [ 0.5073902 , 0.263464775, 0.133276075], [ 0.6258271 , 0.40820185 , 0.31080705 ], [ 0.341710025, 0.481316875, 0.496564075], [ 0.1378753 , 0.353256175, 0.84766765 ], [ 0.690671675, 0.575189175, 0.3285488 ], [ 0.5355346 , 0.8866343 , 0.1366877 ], [ 0.11545535 , 0.37460785 , 0.538340225], [ 0.071639425, 0.765878075, 0.1690292 ], [ 0.619437 , 0.15887085 , 0.5105037 ], [ 0.75549985 , 0.8860425 , 0.331443225], [ 0.93183255 , 0.59632845 , 0.169282425], [ 0.2662666 , 0.70938005 , 0.5571705 ], [ 0.449234475, 0.891111625, 0.316913025], [ 0.909579525, 0.5632802 , 0.2334477 ], [ 0.026572975, 0.925735775, 0.120909375], [ 0.49484 , 0.041283325, 0.3555903 ], [ 0.0774679 , 0.32240185 , 0.756555425], [ 0.930783825, 0.689874875, 0.437198825], [ 0.563956325, 0.8074672 , 0.902958275], [ 0.868072 , 0.8625022 , 0.85493915 ], [ 0.032690825, 0.949245675, 0.6569413 ], [ 0.151754575, 0.18262175 , 0.651149075], [ 0.91793615 , 0.73343615 , 0.913906175], [ 0.18223235 , 0.947770125, 0.696382075], [ 0.714890575, 0.772154075, 0.8560411 ], [ 0.24857785 , 0.06801665 , 0.23007485 ], [ 0.373413275, 0.924623 , 0.568959875], [ 0.731114475, 0.72958265 , 0.149001925], [ 0.205961575, 0.090299325, 0.5197383 ]] # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates ) # ------------------------------------------------------------- # Calculator # ------------------------------------------------------------- potentialSet = ReaxFF_LiS_2015(strict_bondpairs = None) calculator = TremoloXCalculator(parameters=potentialSet) calculator.setVerletListsDelta(0.25*Angstrom) bulk_configuration.setCalculator(calculator) nlprint(bulk_configuration) bulk_configuration.update() nlsave('Li04S.hdf5', bulk_configuration) # ------------------------------------------------------------- # Optimize Geometry # ------------------------------------------------------------- bulk_configuration = OptimizeGeometry( bulk_configuration, max_forces=0.5*eV/Ang, max_stress=0.1*GPa, max_steps=1000, max_step_length=0.2*Ang, trajectory_filename='Li04S.hdf5', optimizer_method=LBFGS(), constrain_bravais_lattice=False, ) nlsave('Li04S.hdf5', bulk_configuration) nlprint(bulk_configuration)