element(s): ['Ni', 'Zr'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3053', '3.001543', '1.2247602', '0.41796063', '0.13948881'] model name: EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0. 0.41796063 0.25 ] [0. 0.13948881 0.25 ]] spacegroup = 63 cell = [[3.3053, 0, 0], [0, 9.921, 0], [0, 0, 4.0482]] ========================================= Step Time Energy fmax BFGS: 0 16:18:59 -46.958965 0.9268 BFGS: 1 16:18:59 -46.983580 0.9044 BFGS: 2 16:18:59 -47.049247 0.8345 BFGS: 3 16:18:59 -47.088681 0.7742 BFGS: 4 16:18:59 -47.115159 0.7087 BFGS: 5 16:18:59 -47.136483 0.6194 BFGS: 6 16:18:59 -47.156244 0.4991 BFGS: 7 16:18:59 -47.176980 0.5772 BFGS: 8 16:18:59 -47.200968 0.6411 BFGS: 9 16:18:59 -47.229919 0.6962 BFGS: 10 16:18:59 -47.264161 0.7156 BFGS: 11 16:18:59 -47.301148 0.6850 BFGS: 12 16:18:59 -47.334069 0.5883 BFGS: 13 16:18:59 -47.355089 0.4348 BFGS: 14 16:18:59 -47.368680 0.3224 BFGS: 15 16:18:59 -47.386687 0.1878 BFGS: 16 16:18:59 -47.392428 0.2130 BFGS: 17 16:18:59 -47.394298 0.1743 BFGS: 18 16:18:59 -47.395468 0.1406 BFGS: 19 16:18:59 -47.398123 0.1324 BFGS: 20 16:18:59 -47.401597 0.1372 BFGS: 21 16:18:59 -47.405233 0.1086 BFGS: 22 16:18:59 -47.407218 0.0734 BFGS: 23 16:18:59 -47.408123 0.0784 BFGS: 24 16:18:59 -47.408879 0.0671 BFGS: 25 16:19:00 -47.409685 0.0420 BFGS: 26 16:19:00 -47.410270 0.0345 BFGS: 27 16:19:00 -47.410469 0.0134 BFGS: 28 16:19:00 -47.410496 0.0021 BFGS: 29 16:19:00 -47.410498 0.0007 BFGS: 30 16:19:00 -47.410498 0.0002 BFGS: 31 16:19:00 -47.410498 0.0000 BFGS: 32 16:19:00 -47.410498 0.0000 BFGS: 33 16:19:00 -47.410498 0.0000 BFGS: 34 16:19:00 -47.410498 0.0000 BFGS: 35 16:19:00 -47.410498 0.0000 Minimization converged after 35 steps. Maximum force component: 1.2435503009210443e-09 eV/Angstrom Maximum stress component: 1.205000152795618e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 4.20744976e-01 2.50000000e-01] [0.00000000e+00 5.79255024e-01 7.50000000e-01] [5.00000000e-01 9.20744976e-01 2.50000000e-01] [5.00000000e-01 7.92550235e-02 7.50000000e-01] [2.77416662e-36 1.37878016e-01 2.50000000e-01] [0.00000000e+00 8.62121984e-01 7.50000000e-01] [5.00000000e-01 6.37878016e-01 2.50000000e-01] [5.00000000e-01 3.62121984e-01 7.50000000e-01]] cellpar = Cell([[3.591970488946998, 9.206798375634051e-37, 0.0], [-4.470853433057713e-36, 9.830687463386392, 0.0], [0.0, 0.0, 3.8834743532181215]]) forces = [[-2.21252413e-46 4.86498462e-10 -2.39337585e-32] [ 2.21252413e-46 -4.86498462e-10 2.39337585e-32] [-2.21252413e-46 4.86498462e-10 -2.39337585e-32] [ 2.21252413e-46 -4.86498462e-10 1.19668793e-32] [ 5.65548559e-46 -1.24355030e-09 -1.19668793e-32] [-5.65548559e-46 1.24355030e-09 0.00000000e+00] [ 5.65548559e-46 -1.24355030e-09 0.00000000e+00] [-5.65548559e-46 1.24355030e-09 0.00000000e+00]] stress = [-8.66731227e-11 8.82479403e-11 -1.20500015e-10 0.00000000e+00 0.00000000e+00 -8.72657487e-35] energy per atom = -5.926312214011742 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0