element(s): ['Al', 'Cu'] AFLOW prototype label: A2B_tI12_140_h_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.054', '0.80492237', '0.15849647'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu'] representative atom coordinates = [[0.15849647 0.65849647 0. ] [0. 0. 0.25 ]] spacegroup = 140 cell = [[6.054, 0, 0], [0, 6.054, 0], [0, 0, 4.873]] ========================================= Step Time Energy fmax BFGS: 0 17:06:44 -37.915242 0.774682 BFGS: 1 17:06:44 -37.964012 0.750822 BFGS: 2 17:06:44 -38.141844 0.651971 BFGS: 3 17:06:44 -38.256744 0.568328 BFGS: 4 17:06:44 -38.317488 0.498215 BFGS: 5 17:06:44 -38.343345 0.437919 BFGS: 6 17:06:44 -38.360173 0.401773 BFGS: 7 17:06:44 -38.392105 0.342972 BFGS: 8 17:06:44 -38.425477 0.282746 BFGS: 9 17:06:44 -38.457585 0.236871 BFGS: 10 17:06:44 -38.485856 0.188051 BFGS: 11 17:06:44 -38.508061 0.147459 BFGS: 12 17:06:44 -38.522155 0.177907 BFGS: 13 17:06:45 -38.525968 0.188647 BFGS: 14 17:06:45 -38.526902 0.184299 BFGS: 15 17:06:45 -38.528551 0.168223 BFGS: 16 17:06:45 -38.530577 0.147009 BFGS: 17 17:06:45 -38.535352 0.107271 BFGS: 18 17:06:45 -38.540470 0.082924 BFGS: 19 17:06:45 -38.546256 0.079204 BFGS: 20 17:06:45 -38.552286 0.066691 BFGS: 21 17:06:45 -38.557770 0.045000 BFGS: 22 17:06:45 -38.561244 0.017168 BFGS: 23 17:06:45 -38.561530 0.009088 BFGS: 24 17:06:45 -38.561577 0.001686 BFGS: 25 17:06:45 -38.561579 0.000140 BFGS: 26 17:06:45 -38.561579 0.000015 BFGS: 27 17:06:45 -38.561579 0.000002 BFGS: 28 17:06:45 -38.561579 0.000000 BFGS: 29 17:06:45 -38.561579 0.000000 BFGS: 30 17:06:45 -38.561579 0.000000 Minimization converged after 30 steps. Maximum force component: 1.0449478894406713e-09 eV/Angstrom Maximum stress component: 8.21328692313743e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.48534044e-01 6.48534044e-01 3.19128207e-34] [8.51465956e-01 3.51465956e-01 7.97820517e-35] [3.51465956e-01 1.48534044e-01 0.00000000e+00] [6.48534044e-01 8.51465956e-01 7.97820517e-34] [8.51465956e-01 6.48534044e-01 5.00000000e-01] [1.48534044e-01 3.51465956e-01 5.00000000e-01] [6.48534044e-01 1.48534044e-01 5.00000000e-01] [3.51465956e-01 8.51465956e-01 5.00000000e-01] [7.33546762e-17 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [7.33546762e-17 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[6.404543073889123, 4.551040882315164e-37, -5.053479301114615e-33], [7.028813494130059e-37, 6.404543073889123, 7.457683556900723e-18], [5.759261657719333e-33, 5.903474625109662e-18, 4.827977981781402]]) forces = [[-1.04494789e-09 -1.04494789e-09 -1.21679775e-27] [ 1.04494789e-09 1.04494789e-09 1.21677730e-27] [ 1.04494789e-09 -1.04494789e-09 -1.21675312e-27] [-1.04494789e-09 1.04494789e-09 1.21681263e-27] [ 1.04494789e-09 -1.04494789e-09 -1.21682007e-27] [-1.04494789e-09 1.04494789e-09 1.21676800e-27] [-1.04494789e-09 -1.04494789e-09 -1.21680333e-27] [ 1.04494789e-09 1.04494789e-09 1.21674568e-27] [-3.94710441e-32 1.45531886e-49 1.19018846e-31] [-3.94710441e-32 4.36595657e-49 3.57056539e-31] [ 9.86776103e-33 -4.93388051e-33 1.19018846e-31] [ 1.41976761e-64 1.45531886e-49 1.19018846e-31]] stress = [-4.72546305e-11 -4.72546305e-11 -8.21328692e-11 1.21370377e-26 -1.99313645e-34 4.76802032e-51] energy per atom = -3.213464899863757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0