from QuantumATK import * # Set up lattice vector_a = [33.2301, 0.0, 0.0]*Angstrom vector_b = [0.0, 33.2301, 0.0]*Angstrom vector_c = [0.0, 0.0, 400.0]*Angstrom lattice = UnitCell(vector_a, vector_b, vector_c) # Define elements elements = [Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, Copper, 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[0.002340143730, -0.000904884175, -0.001783021841], [-0.000844004281, -0.001576215438, -0.002295994347], [-0.004746964714, 0.001890486800, -0.001713808266], [0.002148183985, 0.000529320444, 0.002416948477], [0.000165029068, 0.000216138659, 0.000084657015], [-0.002341104385, -0.003278163408, 0.001001097557], [0.000720097925, -0.002338872200, -0.000889521012], [0.001541731722, 0.000960099995, -0.000763378163], [0.000637322068, 0.000926358388, -0.005158986188], [0.003595669027, -0.001014260367, 0.001666441063], [0.000849237690, -0.001241074409, -0.000313460230], [0.000362305192, -0.002377351130, 0.002911984966], [0.000068318734, -0.001419993294, 0.001358215464], [0.000329994479, -0.000993660611, 0.000941023881], [-0.001428544172, 0.001254163930, 0.000801812750], [-0.000077004518, 0.001134973333, -0.000295874037], [-0.001993954561, 0.001480767050, 0.002134412570], [0.002802987459, -0.002758050260, 0.000129170114], [-0.001264077244, -0.002432809702, 0.001199049539], [0.002041346998, -0.001690223971, 0.000876235605], [0.001952746282, -0.002056029313, 0.000873799158], [-0.000157517720, -0.001691066372, -0.000376840117], [0.003658900083, -0.002066589410, 0.000343026733], [0.001071938894, 0.003356437229, 0.001010995293], [0.001507690772, -0.002710029466, 0.002122793711], [0.000067986031, -0.001228302270, -0.001831118708], [-0.000510799490, -0.002103426327, 0.003372891409], [-0.000994089311, 0.002194406283, 0.000945220074], [0.000090476960, 0.001494874275, -0.000371688323], [0.000817625563, 0.001235016141, 0.000739107955], [0.000190283277, 0.000522618733, 0.001823066258], [0.001707612779, 0.000523713484, 0.000213170968], [-0.000188386562, 0.001405407251, 0.001324767291], [0.000125549995, 0.000630928538, -0.000510235089], [-0.002380841435, -0.000406397766, -0.001105747844], [0.001510760235, 0.000009037606, -0.003942896916], [-0.001028102785, 0.002524389679, -0.002251175986], [0.002026053489, 0.001761455709, 0.001040937720], [0.000148231245, 0.000950794844, -0.000396645498], [0.000816691620, 0.003027113895, -0.001847458126], [-0.001913854039, -0.000898755092, 0.000354609366], [-0.000556359675, -0.000073170292, 0.002276667938], [0.000045934132, -0.001255794186, -0.002425783679], [-0.002005034816, 0.002407902764, 0.001952212213], [-0.001904254183, -0.000385841236, 0.001099981068], [0.002324191800, -0.002912027171, -0.000826126759], [-0.000060846294, -0.000961993289, -0.000299940432], [0.000023371080, -0.003982300300, 0.002756758596], [-0.001979779741, 0.000341681375, -0.000100964602], [-0.002531687307, -0.001058950226, -0.001092416755], [-0.001612207749, -0.002116744923, -0.000563147720], [0.000358626697, 0.002044068843, 0.001216884116], [0.000503348977, 0.001589868047, -0.001157638140], [-0.002558098120, -0.000763551854, -0.001403479487], [0.000879635347, 0.000843946670, -0.000948002614], [0.001018025144, 0.000805510254, -0.002333795443], [-0.001379806571, -0.002916326243, -0.002610055144], [-0.000428487295, 0.001776764712, -0.001075223050], [0.003164282253, -0.000877505566, 0.003526377722], [-0.001366183106, 0.001120323123, -0.001896520500], [-0.001005840118, -0.001270417711, 0.000062064461], [0.000298321374, -0.001251780739, -0.001745714584], [-0.002011645058, 0.000649562349, -0.002639089583], [-0.002782042761, 0.001954832916, 0.000334149363], [0.001713190347, 0.001832448508, -0.002003520041], [0.004592839954, 0.000178644241, -0.000791873544], [0.002657126124, 0.001219605579, -0.000080941288], [0.000000000000, 0.000000000000, 0.000000000000]]*Angstrom/fs # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates, velocities=velocities ) # Add tags bulk_configuration.addTags('fixed', [ 0, 90, 180, 270, 360, 450, 540, 630, 720, 810, 900, 990, 1080, 1170, 1260, 1350, 1440, 1530, 1620, 1710, 1800, 1890, 1980, 2070, 2160, 2250, 2340, 2430, 2520, 2610, 2700, 2790, 2880, 2970, 3060, 3150, 3240, 3330, 3420, 3510, 3600, 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24838, 24927, 24928, 25017, 25018, 25107, 25108, 25197, 25198, 25287, 25288, 25377, 25378, 25467, 25468, 25557, 25558, 25647, 25648, 25737, 25738, 25827, 25828, 25917, 25918, 26007, 26008, 26097, 26098, 26187, 26188, 26277, 26278, 26367, 26368, 26457, 26458, 26547, 26548, 26637, 26638, 26727, 26728, 26817, 26818, 26907, 26908, 26997, 26998, 27087, 27088, 27177, 27178, 27267, 27268, 27357, 27358, 27447, 27448, 27537, 27538, 27627, 27628, 27717, 27718, 27807, 27808, 27897, 27898, 27987, 27988, 28077, 28078, 28167, 28168, 28257, 28258, 28347, 28348, 28437, 28438, 28527, 28528, 28617, 28618, 28707, 28708, 28797, 28798, 28887, 28888, 28977, 28978, 29067, 29068, 29157, 29158, 29247, 29248, 29337, 29338, 29427, 29428, 29517, 29518, 29607, 29608, 29697, 29698, 29787, 29788, 29877, 29878, 29967, 29968, 30057, 30058, 30147, 30148, 30237, 30238, 30327, 30328, 30417, 30418]) # %% Set Calculator potentialSet = EAMFS_Cu_1987() calculator = TremoloXCalculator(parameters=potentialSet) bulk_configuration.setCalculator(calculator) lattice = bulk_configuration.primitiveVectors() grid = TwoTemperatureModelRegion.createGridFromTag( bulk_configuration, tags=["left", "right"], number_of_cells=[1, 1, 20], initial_electronic_temperature=300 * Kelvin, electron_ion_coupling=2.6e17 * Watt / (meter**3 * Kelvin), electronic_specific_heat=29040 * Joule / (meter**3 * Kelvin), electronic_thermal_conductivity=401 * Watt / meter / Kelvin, grid_size=[lattice[0][0], lattice[1][1], Automatic], ) ttm_hook = TwoTemperatureModelHook( configuration=bulk_configuration, grid=grid, measurement_interval=1000, ) non_equilibrium_momentum_exchange = NonEquilibriumMomentumExchange( configuration=bulk_configuration, heat_source='left_thermostat', heat_sink='right_thermostat', call_interval=100 ) pre_step_hooks = [] post_step_hooks = [ ttm_hook ] measurement_hooks = [ non_equilibrium_momentum_exchange, ] hook_functions = HookFunctions( pre_step_hooks=pre_step_hooks, post_step_hooks=post_step_hooks, measurement_hooks=measurement_hooks, ) # %% MolecularDynamics method = NVTNoseHoover( initial_velocity=ConfigurationVelocities(), thermostat_timescale=1000.0 * femtoSecond ) constraints = [ FixAtomConstraints('fixed'), ] md_trajectory = MolecularDynamics( configuration=bulk_configuration, constraints=constraints, trajectory_filename='ttm_example.hdf5', steps=1000000, log_interval=10, method=method, hook_functions=hook_functions, trajectory_object_id='md', write_forces=False, ) last_image = md_trajectory.lastImage()