# -*- coding: utf-8 -*- # ------------------------------------------------------------- # Bulk Configuration # ------------------------------------------------------------- # Set up lattice vector_a = [47.0085375736, 0.4299972117, 0.185370945824]*Angstrom vector_b = [0.4299972117, 46.6108776291, -0.127843714953]*Angstrom vector_c = [0.185370945824, -0.127843714953, 47.3411035845]*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, 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-6.548616514444e-03, -1.257015966973e-02], [ 5.276445199366e-03, -6.807711685044e-03, -2.492136198894e-02], [ 1.005693962264e-02, -1.200038354259e-02, -2.345481178423e-02], [ -1.481728813610e-03, -1.548986891829e-03, -2.569456501769e-03], [ -5.328278476160e-03, 1.192302475638e-02, 6.050350743614e-03], [ 1.619383950329e-03, -6.903493053557e-03, -2.694540177599e-03], [ -1.273153711379e-02, -2.298335009761e-02, -4.607472158949e-02], [ -6.076264164201e-03, -1.460214472636e-04, 1.936485410087e-02], [ 3.180323841710e-02, 8.282203609970e-03, -4.496248525879e-03], [ -2.980123888072e-02, 1.618675004576e-02, 4.673998335007e-03], [ -1.737655228215e-02, -2.037339068133e-02, 7.675110637175e-03], [ 1.430261415188e-02, 1.602308924751e-02, -1.197968585215e-02], [ 1.709121034237e-02, 6.706816528740e-03, -2.513679462547e-02], [ -8.183698813102e-03, 5.723985907501e-03, 5.806646056478e-03], [ -1.088718982778e-02, 2.525502312150e-02, -4.439100857474e-04], [ -2.418262430194e-02, 1.075193098156e-02, -1.358731615436e-02], [ -6.229920524550e-03, 4.678210628142e-03, -2.211158704032e-03], [ 2.880261327079e-02, -3.514117246800e-03, -6.785964586844e-03], [ 1.675857518333e-03, -1.930500579227e-02, 1.634920880311e-02], [ -1.405429118134e-02, -5.646475860866e-03, -2.978641868738e-04], [ -1.378456934533e-02, -2.408367249679e-02, 1.017905161954e-02], [ -7.460948430104e-04, -8.463067689358e-03, 1.110878395016e-05], [ 6.846879572146e-03, -2.849100368362e-04, 4.339214748893e-03], [ -2.041334910164e-03, 1.394727479478e-02, 1.124376702508e-02], [ 1.361070827530e-02, -1.478595286901e-03, 4.254146074174e-02], [ -7.507946250313e-03, 1.234268825049e-05, -6.015155838353e-03], [ -1.488473642800e-02, -1.801150298387e-02, -3.912710900423e-03], [ 2.393280561576e-02, 3.931322896573e-04, -3.238390507907e-02], [ 2.910758384663e-03, 1.075450584842e-02, -1.314844958106e-02], [ -1.854715261915e-02, -1.053742564754e-02, 5.258119428135e-03], [ -5.411641336917e-03, -9.813812578532e-03, -1.726021075487e-02], [ 1.606262355100e-02, 1.000726872035e-02, -6.291096469740e-04], [ -1.474968428781e-02, 8.938657654915e-03, 2.091508461382e-02], [ 1.727268817240e-02, -7.641737662547e-05, 1.405385405050e-02], [ 3.580926399242e-03, -6.110944803701e-03, -1.422569998710e-03], [ 2.454769995517e-02, -6.544835746780e-03, -1.243652781967e-02], [ 8.004159914209e-03, 5.714146006361e-03, -2.833375639211e-02], [ -1.144484775581e-02, 6.237641133322e-03, 1.501578588805e-02], [ -1.294041262525e-02, -1.089507584707e-03, 1.439471299714e-02], [ -4.215535733285e-03, 1.792355274428e-02, 1.134394916536e-02], [ -2.047001260649e-02, 1.864544444708e-02, -1.709270646412e-02], [ -1.277046880299e-03, 5.059444814716e-03, -1.450027208137e-04], [ 3.296579315859e-03, -1.620092632294e-04, -5.834155072379e-03], [ -3.824727853607e-02, 3.291997246149e-02, 2.117817816691e-02], [ 1.461221341409e-03, -1.686663706705e-02, -2.405637641006e-03], [ 1.163362641560e-02, 2.583035161936e-02, 6.605743429383e-03], [ 4.397580496754e-03, 3.840514474377e-02, -2.112802397126e-02], [ 2.638373227981e-03, 2.190370261310e-02, -6.722292001790e-04], [ -1.210522455592e-02, 1.304348946914e-02, -1.435000078699e-02], [ -1.141172947219e-02, 6.092561752217e-03, -1.004288532306e-02], [ 1.257537606070e-02, 9.599761794254e-03, -2.920462556584e-02], [ 5.803942949306e-03, 1.086017821199e-02, 1.706709007131e-02], [ -1.233496969842e-02, -2.465904349954e-03, 1.697298172555e-02], [ -9.250042525678e-03, 2.740497216329e-03, 1.838660939849e-02], [ 2.248027967998e-02, 3.293395054883e-03, -1.019298681082e-02], [ 1.304926810576e-03, -3.339812338438e-03, -6.538843937749e-03], [ 1.404653511467e-03, 1.511384227446e-02, 7.073993470523e-03], [ -1.819061991309e-03, -7.577907253142e-03, 1.689380841537e-02], [ -3.288523277551e-02, 2.156597271122e-03, 1.666725364091e-02], [ -2.780688057493e-02, -5.164019268766e-05, 3.481435707727e-02], [ 2.111493507833e-02, 2.186689029271e-02, -6.065713870387e-03], [ -9.394446988348e-03, 3.767850247737e-03, -1.440434329792e-03], [ -8.311905191631e-03, 1.648435028549e-02, -1.485554966723e-02], [ 1.117393042234e-02, -2.048817134147e-02, 1.382856601468e-02], [ 1.415195262751e-02, 4.138120170172e-03, -4.916445462427e-03], [ 2.797144232899e-02, -3.490416353325e-03, 1.914518334623e-02], [ 8.610764472511e-03, -1.928193951002e-02, 8.442916951424e-03], [ 2.606325121359e-02, 2.386676384072e-02, -2.292621690615e-02], [ -2.987592456150e-02, -1.407289775259e-02, -3.199548357299e-03], [ 9.959482508754e-03, -1.220852808481e-02, 1.286512801485e-02], [ -7.517650097255e-03, -1.151109916866e-02, 8.205437331377e-03], [ -3.007062765672e-02, -1.345722438551e-02, 2.698496325858e-02], [ 5.828590286279e-03, -6.160642576888e-03, -2.182143439990e-03], [ -9.007531006552e-04, -1.632284455563e-02, 1.617651398095e-02], [ 5.050106088999e-03, 1.225002160456e-02, 1.254183585118e-02], [ 3.002512906136e-03, -1.373260969695e-02, 6.084983682767e-04], [ 6.070171067130e-04, -2.785313136911e-03, -1.512789461867e-02], [ -7.754622751835e-03, 1.534878578234e-02, -1.311315899616e-02], [ -9.896456987112e-04, -6.792586007141e-03, -3.375497841442e-05], [ -1.309324656248e-02, -2.209338693005e-02, 3.651279020318e-03], [ -1.230179178599e-02, 2.201879676292e-02, -2.013594815114e-02], [ -7.603756881076e-03, -1.337339257127e-02, -5.627400324980e-03], [ -1.824860513199e-03, 1.342691735224e-03, -7.397042747029e-03], [ -1.466258406661e-02, -1.010139023192e-02, 2.476740977441e-02], [ 3.490540112101e-02, 1.383808020731e-02, 1.314091641077e-02], [ -3.328009885388e-02, 5.729532672526e-04, 3.065212172307e-03], [ -2.195284432305e-02, -1.688730787013e-02, -7.520796896828e-03], [ -1.486950972515e-02, -1.316709445738e-02, -4.239887553397e-03], [ 9.000671122241e-04, -1.977059782689e-02, 1.372272204151e-02], [ -8.544065709809e-03, -4.581466787413e-03, 6.547195124004e-03], [ 7.178014416865e-04, -1.126152013668e-02, 3.925248233304e-02], [ -5.898989833005e-04, -1.786890899232e-02, -9.689515669443e-03], [ 1.877192212161e-02, 2.488141201206e-04, 1.950044438549e-02], [ 9.874150212897e-03, -2.766947777290e-02, -2.673306041949e-03], [ 6.430553385326e-03, 4.854614239670e-03, -5.763339861649e-03], [ 4.280206765543e-03, -8.676998866467e-03, 9.009298516089e-03]]*Angstrom/fs # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates, velocities=velocities ) # ------------------------------------------------------------- # 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_cool-down.hdf5', bulk_configuration) # ------------------------------------------------------------- # Molecular Dynamics # ------------------------------------------------------------- initial_velocity = MaxwellBoltzmannDistribution( temperature=1600.0*Kelvin, remove_center_of_mass_momentum=True ) method = NPTBerendsen( time_step=1*femtoSecond, reservoir_temperature=1600*Kelvin, reservoir_pressure=1*bar, thermostat_timescale=100*femtoSecond, barostat_timescale=500*femtoSecond, initial_velocity=initial_velocity, compressibility=0.0001*bar**-1, heating_rate=-1.3*Kelvin/picoSecond, ) md_trajectory = MolecularDynamics( bulk_configuration, constraints=[], trajectory_filename=None, steps=1000000, log_interval=1000, method=method ) bulk_configuration = md_trajectory.lastImage() nlsave('Li04S_cool-down.hdf5', md_trajectory)