from QuantumATK import * # %% cu_ag_medium_optimized # Set up lattice vector_a = [28.8597, 0.0, 0.0]*Angstrom vector_b = [0.0, 28.8597, 0.0]*Angstrom vector_c = [0.0, 0.0, 200.0]*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, 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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, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver, 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[0.000213823436, 0.000080845340, -0.000869154927], [-0.001051911370, 0.001584488227, -0.000076867159], [0.000059414655, -0.001788778012, 0.000356022895], [-0.000441744104, -0.000357017920, 0.002478483407], [-0.001016190764, 0.002397727006, -0.000946753487], [-0.000387758190, 0.001016031479, -0.001535100168], [-0.000873536194, -0.001903198010, 0.001636836094], [-0.000224567689, -0.000570449946, -0.002214585492], [-0.002735101571, 0.000649838368, 0.000004599697], [-0.001467277334, -0.001017182129, 0.000397478056], [0.000538722252, 0.000663199233, 0.002745757142], [-0.001681463287, -0.000466601684, 0.002424853669], [0.002658182440, -0.000503910729, 0.001187398646], [0.000113621729, -0.000522422725, -0.002109734818], [0.001809110722, 0.001957022835, 0.001606374266], [0.001087553664, -0.002071429030, 0.002379316567], [0.000200621604, 0.000054384784, 0.000399496044], [0.001250842985, 0.002443621549, 0.001376395481], [0.001920499650, 0.000849489239, 0.001049881545], [0.000828819019, 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0.001092963304], [-0.002082111351, -0.000043578149, -0.000665929774], [-0.001207149000, 0.001663629026, -0.001092995840], [0.000690786901, 0.000114406460, -0.002147022912], [-0.002233737523, 0.004833568902, 0.001906462936], [-0.000973675259, -0.000897297596, 0.001779991619], [-0.002761577685, 0.001385662408, 0.002838726756], [0.000247590936, -0.001545455984, 0.002014867849], [0.001881459951, 0.002411306408, 0.000422104932], [0.001562181851, 0.002084971606, 0.000354605154], [0.000409916467, -0.000963684390, 0.002103833274], [0.001086444147, 0.000128547237, -0.000710393328], [0.000278769329, -0.000439407814, 0.002177957817], [-0.002297584481, 0.001234449985, 0.002394453088], [0.000901347177, -0.001762514547, 0.000128049263], [0.000691412017, 0.001165339326, -0.000239935414], [0.004417000462, -0.000051767167, -0.001800485008], [-0.001243129730, -0.001494504568, -0.000235693196], [0.000441034146, 0.000556444668, 0.000612623397], [0.001206338851, -0.001015784492, 0.002496678682], [-0.000958182708, 0.001104492025, 0.002421538351], [-0.001916678254, 0.000353037115, -0.000782117338], [0.000750110657, 0.001114209434, -0.000667751112], [-0.000144507086, -0.001555529268, 0.001010874684], [0.001384978385, -0.002894268554, 0.001229370929], [0.002123149569, 0.000406800278, -0.000800705370], [0.002219304257, -0.002761035587, 0.001041079394], [0.001252903004, 0.001212716777, 0.003538839751], [0.001344504631, 0.002513763794, 0.000702279181], [-0.003141818980, -0.000114769854, 0.000224395573], [0.000569316305, 0.001848676939, -0.000460513272], [0.001172303939, 0.001191514904, -0.001373008382], [-0.000082859356, -0.000345250318, -0.001197965550], [-0.000070809635, 0.000699666508, 0.003943723700], [-0.000235863367, 0.001015194673, 0.000693698224], [0.000573576421, -0.001145437850, 0.001713607500], [-0.000332480081, 0.002165752237, 0.002067364160], [-0.000549055721, 0.000541611620, 0.002680686114], [0.000247764668, -0.000078491941, -0.000168434556], [0.000424423191, -0.002233180471, 0.002655385555], [-0.001850120786, 0.001027527539, 0.000375932535], [-0.000062370265, 0.001826744264, 0.000891970656], [0.000041687901, -0.000440248625, 0.000754572838], [-0.001003675422, -0.000603954651, -0.001294895337], [-0.000594866807, -0.002969735668, 0.001482110416], [0.003846054188, -0.001321265065, -0.000298671314], [0.000086789850, -0.002866959720, -0.000948003847], [-0.000987559285, -0.000171276094, 0.000052335337], [-0.001727741701, -0.001972752275, 0.000522134714], [0.003459057933, 0.002307385105, 0.002463343610], [0.001828756741, 0.001498743790, 0.000334421742], [0.000630693548, 0.001961267640, -0.001169159954], [0.000403386327, -0.002003885778, 0.000801577932], [0.001816123763, 0.000751523316, 0.000160246514], [0.003463445071, 0.000301806311, 0.003149443863], [-0.001701496056, 0.001024055859, -0.000140158940], [0.001449464630, -0.001149757832, -0.000288642010], [0.000362295830, 0.001324775408, 0.002235424499], [-0.000072884871, 0.003001333202, 0.000446970209], [-0.000256012702, 0.001151449538, 0.000745140725], [0.002317367788, 0.000434246634, 0.002476830064], [0.002593587724, -0.001171406090, 0.001431161874], [-0.002528005630, -0.000823292957, -0.001730897672], [0.000386336627, 0.001681519802, -0.001650144719], [-0.001481813839, 0.002188634600, 0.000955388941], [-0.001267954133, -0.002179440434, 0.001297816402], [0.001239683811, 0.000872472232, -0.000591509556], [-0.001185105281, 0.000245707565, 0.000856393067], [0.001385849836, -0.001941874819, -0.001491230719], [0.002726853257, -0.000864910955, 0.001693017592], [-0.004085616244, 0.001091293959, 0.000668284242], [-0.001060444736, 0.003454554100, -0.000584118396], [-0.003412089550, -0.002041290790, -0.001274498429], [-0.001490900866, 0.000080680244, -0.000525340454], [0.001360074234, -0.001648669229, 0.001622984821], [-0.000042048359, 0.001622726078, -0.001218273437], [-0.001905340655, 0.001868965405, -0.001269755288], [0.000849979250, 0.004132429018, 0.003153458888], [-0.000289953060, 0.000393825253, -0.001320423755], [0.000288215309, 0.001453560036, 0.001538839356], [0.000212050636, 0.002407002237, 0.000285518047], [-0.001412461670, 0.000153606630, -0.000501917563], [-0.000201808887, -0.001219731858, -0.000555758859], [0.000372080523, -0.000065980654, -0.000823619565], [-0.000657254334, -0.001294067958, 0.002304780102], [-0.003686100573, -0.002544502367, 0.001374670843], [0.001940462044, 0.001164565414, -0.001006753143], [0.000212657497, 0.002986811962, 0.002147063326], [0.001974010881, 0.001160393153, 0.000222438520], [0.002877514041, -0.003403648697, -0.000153008770], [-0.000773970605, -0.000742589771, 0.001857562369], [-0.000693299483, -0.000071208427, 0.000983515795], [0.001444695673, -0.001860849552, 0.000131753431], [0.000172012492, -0.002085026576, -0.000164543564], [0.003175562680, 0.001846861669, 0.001290995263], [-0.001485248206, -0.001741534177, -0.000731757119], [-0.000723694520, 0.001478981940, -0.000039975277], [-0.002944304809, -0.000445223078, -0.001760490976], [-0.003542654792, -0.000021142169, -0.001394314435], [0.000584156532, -0.002206762314, 0.003718268871], [-0.001177118309, 0.001110417522, 0.000051841713], [0.000423241965, -0.000879885869, 0.002188138331], [-0.001648528966, 0.000443369076, 0.000861866501], [-0.000566705458, 0.000977589625, -0.001188001403], [-0.000356201260, -0.000200019054, -0.002412939211]]*Angstrom/fs # Set up configuration bulk_configuration = BulkConfiguration( bravais_lattice=lattice, elements=elements, fractional_coordinates=fractional_coordinates, velocities=velocities ) # Add tags bulk_configuration.addTags('ag', [5125, 5126, 5127, 5128, 5129, 5130, 5131, 5132, 5133, 5134, 5135, 5136, 5137, 5138, 5139, 5140, 5141, 5142, 5143, 5144, 5145, 5146, 5147, 5148, 5149, 5150, 5151, 5152, 5153, 5154, 5155, 5156, 5157, 5158, 5159, 5160, 5161, 5162, 5163, 5164, 5165, 5166, 5167, 5168, 5169, 5170, 5171, 5172, 5173, 5174, 5175, 5176, 5177, 5178, 5179, 5180, 5181, 5182, 5183, 5184, 5185, 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198, 199, 205, 206, 207, 208, 209, 215, 216, 217, 218, 219, 225, 226, 227, 228, 229, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 347, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 401, 402, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 435, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 489, 490, 491, 492, 493, 494, 495, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 538, 539, 540, 541, 542, 543, 544, 545, 546, 547, 548, 549, 550, 551, 552, 553, 554, 555, 556, 557, 558, 559, 560, 561, 562, 563, 564, 565, 566, 567, 568, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624]) bulk_configuration.addTags('fixed', [ 0, 1, 2, 3, 4, 10, 11, 12, 13, 14, 20, 21, 22, 23, 24, 30, 31, 32, 33, 34, 40, 41, 42, 43, 44, 50, 51, 52, 53, 54, 60, 61, 62, 63, 64, 70, 71, 72, 73, 74, 80, 81, 82, 83, 84, 90, 91, 92, 93, 94, 100, 101, 102, 103, 104, 110, 111, 112, 113, 114, 120, 121, 122, 123, 124, 130, 131, 132, 133, 134, 140, 141, 142, 143, 144, 150, 151, 152, 153, 154, 160, 161, 162, 163, 164, 170, 171, 172, 173, 174, 180, 181, 182, 183, 184, 190, 191, 192, 193, 194, 200, 201, 202, 203, 204, 210, 211, 212, 213, 214, 220, 221, 222, 223, 224, 230, 231, 232, 233, 234, 240, 241, 242, 243, 244, 8529, 8530, 8531, 8532, 8537, 8538, 8539, 8540, 8545, 8546, 8547, 8548, 8553, 8554, 8555, 8556, 8561, 8562, 8563, 8564, 8569, 8570, 8571, 8572, 8577, 8578, 8579, 8580, 8585, 8586, 8587, 8588, 8593, 8594, 8595, 8596, 8601, 8602, 8603, 8604, 8609, 8610, 8611, 8612, 8617, 8618, 8619, 8620, 8625, 8626, 8627, 8628, 8633, 8634, 8635, 8636, 8641, 8642, 8643, 8644, 8649, 8650, 8651, 8652, 8657, 8658, 8659, 8660, 8665, 8666, 8667, 8668, 8673, 8674, 8675, 8676, 8681, 8682, 8683, 8684, 8689, 8690, 8691, 8692, 8697, 8698, 8699, 8700, 8705, 8706, 8707, 8708, 8713, 8714, 8715, 8716, 8721, 8722, 8723, 8724]) potentialSet = EAM_AgCu_2006() calculator = TremoloXCalculator(parameters=potentialSet) # %% Set Calculator bulk_configuration.setCalculator(calculator) interface_conductance = 2.5e-10 * Watt / Kelvin / Angstrom**2 interface = TwoTemperatureModelInterface(conductance=interface_conductance) grid = TwoTemperatureModelRegion.createSlabFromTags( bulk_configuration, tags=["cu", "ag"], number_of_cells=[10, 10], electronic_thermal_conductivity=[401, 429] * Watt / meter / Kelvin, electron_ion_coupling=[2.6e17, 2.7e16] * Watt / (meter**3 * Kelvin), electronic_specific_heat=[96.8 * 300, 62.8 * 300] * Joule / (meter**3 * Kelvin), z_bounds=[Automatic, Automatic], initial_electronic_temperature=[300, 300] * Kelvin, interfaces=[interface], ) ttm_hook = TwoTemperatureModelHook( configuration=bulk_configuration, grid=grid, measurement_interval=1000, distribute_atoms_interval=None ) non_equilibrium_momentum_exchange = NonEquilibriumMomentumExchange( configuration=bulk_configuration, heat_source='cu_thermostat', heat_sink='ag_thermostat', call_interval=50 ) 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_interface.hdf5', steps=1000000, log_interval=10, method=method, hook_functions=hook_functions, trajectory_object_id='md', write_forces=False, ) last_image = md_trajectory.lastImage()