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 14:38:00 -46.958965 0.926773 BFGS: 1 14:38:00 -46.983580 0.904371 BFGS: 2 14:38:00 -47.049247 0.834546 BFGS: 3 14:38:00 -47.088681 0.774193 BFGS: 4 14:38:00 -47.115159 0.708690 BFGS: 5 14:38:00 -47.136483 0.619438 BFGS: 6 14:38:00 -47.156244 0.499122 BFGS: 7 14:38:00 -47.176980 0.577157 BFGS: 8 14:38:00 -47.200968 0.641147 BFGS: 9 14:38:00 -47.229919 0.696233 BFGS: 10 14:38:00 -47.264161 0.715630 BFGS: 11 14:38:00 -47.301148 0.685024 BFGS: 12 14:38:00 -47.334069 0.588262 BFGS: 13 14:38:00 -47.355089 0.434752 BFGS: 14 14:38:00 -47.368680 0.322350 BFGS: 15 14:38:00 -47.386687 0.187824 BFGS: 16 14:38:00 -47.392428 0.212996 BFGS: 17 14:38:00 -47.394298 0.174299 BFGS: 18 14:38:00 -47.395468 0.140580 BFGS: 19 14:38:00 -47.398123 0.132435 BFGS: 20 14:38:00 -47.401597 0.137232 BFGS: 21 14:38:00 -47.405233 0.108597 BFGS: 22 14:38:00 -47.407218 0.073444 BFGS: 23 14:38:00 -47.408123 0.078408 BFGS: 24 14:38:00 -47.408879 0.067110 BFGS: 25 14:38:00 -47.409685 0.041995 BFGS: 26 14:38:00 -47.410270 0.034522 BFGS: 27 14:38:00 -47.410469 0.013445 BFGS: 28 14:38:00 -47.410496 0.002106 BFGS: 29 14:38:00 -47.410498 0.000721 BFGS: 30 14:38:00 -47.410498 0.000174 BFGS: 31 14:38:00 -47.410498 0.000020 BFGS: 32 14:38:00 -47.410498 0.000002 BFGS: 33 14:38:00 -47.410498 0.000000 BFGS: 34 14:38:00 -47.410498 0.000000 BFGS: 35 14:38:00 -47.410498 0.000000 Minimization converged after 35 steps. Maximum force component: 1.243551210428976e-09 eV/Angstrom Maximum stress component: 1.2049972139297537e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.00926554e-35 4.20744976e-01 2.50000000e-01] [2.58384074e-35 5.79255024e-01 7.50000000e-01] [5.00000000e-01 9.20744976e-01 2.50000000e-01] [5.00000000e-01 7.92550235e-02 7.50000000e-01] [0.00000000e+00 1.37878016e-01 2.50000000e-01] [7.98601463e-37 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, 1.3064982218096808e-36, 0.0], [-8.880322774364441e-36, 9.830687463386392, 0.0], [0.0, 0.0, 3.8834743532181224]]) forces = [[ 5.53430682e-33 4.86501458e-10 2.39337585e-32] [ 4.39469772e-46 -4.86501458e-10 0.00000000e+00] [ 2.21372273e-32 4.86501458e-10 0.00000000e+00] [ 4.39469772e-46 -4.86501458e-10 0.00000000e+00] [ 1.12333305e-45 -1.24355121e-09 2.39337585e-32] [-1.12333305e-45 1.24355121e-09 -2.39337585e-32] [ 1.12333305e-45 -1.24355121e-09 2.39337585e-32] [-1.12333305e-45 1.24355121e-09 -2.39337585e-32]] stress = [-8.66728070e-11 8.82481476e-11 -1.20499721e-10 0.00000000e+00 0.00000000e+00 8.72657487e-35] energy per atom = -5.926312214011741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0