element(s): ['Cr', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3383'] model name: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 14:00:11 -82.617326 1.834263 BFGS: 1 14:00:12 -82.760948 1.819693 BFGS: 2 14:00:12 -83.031790 1.791425 BFGS: 3 14:00:12 -83.298346 1.762555 BFGS: 4 14:00:13 -83.560528 1.733201 BFGS: 5 14:00:13 -83.818322 1.704104 BFGS: 6 14:00:13 -84.071778 1.675374 BFGS: 7 14:00:14 -84.320953 1.647031 BFGS: 8 14:00:14 -84.565908 1.619099 BFGS: 9 14:00:15 -84.806704 1.591599 BFGS: 10 14:00:15 -85.043410 1.564553 BFGS: 11 14:00:15 -85.276094 1.537982 BFGS: 12 14:00:16 -85.504829 1.511909 BFGS: 13 14:00:16 -85.729693 1.486356 BFGS: 14 14:00:17 -85.950763 1.461345 BFGS: 15 14:00:18 -86.168124 1.436895 BFGS: 16 14:00:18 -86.381861 1.413030 BFGS: 17 14:00:19 -86.592063 1.389768 BFGS: 18 14:00:19 -86.798823 1.367129 BFGS: 19 14:00:19 -87.002212 1.344696 BFGS: 20 14:00:20 -87.202224 1.322117 BFGS: 21 14:00:20 -87.398840 1.299411 BFGS: 22 14:00:20 -87.592042 1.276593 BFGS: 23 14:00:21 -87.781813 1.253680 BFGS: 24 14:00:21 -87.968142 1.230684 BFGS: 25 14:00:22 -88.151015 1.207620 BFGS: 26 14:00:22 -88.330425 1.184496 BFGS: 27 14:00:22 -88.506362 1.161323 BFGS: 28 14:00:22 -88.678819 1.138108 BFGS: 29 14:00:22 -88.847792 1.114855 BFGS: 30 14:00:23 -89.013274 1.091566 BFGS: 31 14:00:23 -89.175260 1.068241 BFGS: 32 14:00:23 -89.333744 1.044877 BFGS: 33 14:00:23 -89.488721 1.021467 BFGS: 34 14:00:24 -89.640182 0.998001 BFGS: 35 14:00:25 -89.788118 0.974465 BFGS: 36 14:00:25 -89.932517 0.950839 BFGS: 37 14:00:25 -90.073339 0.926371 BFGS: 38 14:00:26 -90.210235 0.898316 BFGS: 39 14:00:26 -90.342663 0.866808 BFGS: 40 14:00:26 -90.470089 0.831556 BFGS: 41 14:00:27 -90.591936 0.792429 BFGS: 42 14:00:27 -90.707622 0.749401 BFGS: 43 14:00:28 -90.816560 0.702443 BFGS: 44 14:00:28 -90.918157 0.651519 BFGS: 45 14:00:28 -91.011809 0.596371 BFGS: 46 14:00:29 -91.096810 0.536114 BFGS: 47 14:00:29 -91.172379 0.470586 BFGS: 48 14:00:30 -91.237718 0.399686 BFGS: 49 14:00:30 -91.292010 0.323280 BFGS: 50 14:00:31 -91.334418 0.241201 BFGS: 51 14:00:31 -91.364077 0.153252 BFGS: 52 14:00:31 -91.380089 0.059203 BFGS: 53 14:00:31 -91.382751 0.003240 BFGS: 54 14:00:31 -91.382759 0.000063 BFGS: 55 14:00:32 -91.382759 0.000000 BFGS: 56 14:00:32 -91.382759 0.000000 Minimization converged after 56 steps. Maximum force component: 2.156004959990952e-30 eV/Angstrom Maximum stress component: 9.85139257361828e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 7.70971962e-34] [1.69780076e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.76856313e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.541459552442459, -2.995106082020657e-32, -2.5943933454840503e-32], [2.3688221559972388e-32, 6.541459552442459, 4.9080710777610056e-17], [-7.1009362609474155e-34, 4.9080710777609995e-17, 6.541459552442459]]) forces = [[ 1.34382857e-32 -3.35957142e-32 -6.71914284e-32] [-2.01574285e-32 -2.01574285e-32 -2.68765714e-32] [-6.04722856e-32 1.34382857e-32 -2.68765714e-32] [-2.26278722e-64 -6.04722856e-32 6.71914284e-32] [ 2.18372142e-32 4.70339999e-32 5.03935713e-32] [-1.67978571e-33 7.22307856e-32 9.23882141e-33] [ 2.01574285e-32 4.87137856e-32 -3.35957142e-33] [-5.45930356e-33 2.68765714e-32 -7.87399552e-33] [-1.07506286e-30 2.68765714e-31 -6.45037713e-31] [ 1.07506286e-31 -7.52543999e-31 2.15012571e-31] [-1.88136000e-31 -4.50182571e-31 4.03148571e-32] [ 3.22518857e-31 1.07506286e-31 -4.30025142e-31] [ 5.37531428e-32 -1.29007543e-30 -3.22518857e-31] [-5.37531428e-31 3.22518857e-31 -3.22518857e-31] [-5.77846285e-31 -2.15600496e-30 -5.44250570e-31] [-6.45037713e-31 5.37531428e-32 -7.52543999e-31] [-1.61259428e-31 6.45037713e-31 -4.30025142e-31] [-4.83778285e-31 1.07506286e-31 -4.30025142e-31] [ 1.47821143e-31 -1.38582321e-30 -5.77846285e-31] [-2.15012571e-31 2.15012571e-31 1.07506286e-31] [-9.67556570e-31 1.61259428e-31 -6.45037713e-31] [ 1.72010057e-30 1.18256914e-30 3.76271999e-31] [-6.45037713e-31 1.34382857e-30 9.67556570e-31] [-9.22202355e-31 5.37531428e-32 -4.30025142e-31]] stress = [-9.85139257e-14 -9.85139257e-14 -9.85139257e-14 2.92733093e-29 1.20021734e-35 -1.89917709e-51] energy per atom = -3.8076149395020624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0