element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 14:25:56 -29.662744 1.0330 BFGS: 1 14:25:56 -29.705975 0.9194 BFGS: 2 14:25:56 -29.813879 0.5142 BFGS: 3 14:25:56 -29.858698 0.0784 BFGS: 4 14:25:56 -29.859716 0.0032 BFGS: 5 14:25:56 -29.859718 0.0000 BFGS: 6 14:25:56 -29.859718 0.0000 BFGS: 7 14:25:56 -29.859718 0.0000 Minimization converged after 7 steps. Maximum force component: 1.8515201365620082e-31 eV/Angstrom Maximum stress component: 3.694514383489821e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 4.27377103e-35 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.506394775899167, 3.829552141819561e-33, -4.678613556160705e-33], [-6.5311811687781755e-34, 4.506394775899167, 2.2231679027593646e-18], [2.8394422550940282e-33, 2.223167902759359e-18, 4.506394775899167]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.11091208e-31 -1.37013300e-50 -2.77728020e-32] [ 7.40608055e-32 1.85152014e-32 1.85152014e-32] [-1.85152014e-32 -7.40608055e-32 -3.65368801e-50] [ 1.85152014e-32 1.85152014e-31 1.85152014e-32] [ 2.68343411e-66 -1.85152014e-32 -9.13422002e-51] [ 1.85152014e-32 1.85152014e-32 1.48121611e-31]] stress = [-3.69451438e-15 -3.69451438e-15 -3.69451438e-15 9.33344965e-31 -1.23169730e-63 1.94781147e-65] energy per atom = -3.732464739948375 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 14:25:58 -17.806533 2.3153 BFGS: 1 14:25:58 -18.035714 2.3043 BFGS: 2 14:25:58 -18.380147 2.2886 BFGS: 3 14:25:58 -18.723181 2.2889 BFGS: 4 14:25:58 -19.067901 2.3106 BFGS: 5 14:25:58 -19.417125 2.3480 BFGS: 6 14:25:58 -19.772938 2.3982 BFGS: 7 14:25:58 -20.137244 2.4615 BFGS: 8 14:25:58 -20.512100 2.5392 BFGS: 9 14:25:58 -20.899799 2.6327 BFGS: 10 14:25:58 -21.302314 2.7346 BFGS: 11 14:25:58 -21.719911 2.8318 BFGS: 12 14:25:58 -22.151375 2.9195 BFGS: 13 14:25:58 -22.595793 3.0072 BFGS: 14 14:25:58 -23.053917 3.1023 BFGS: 15 14:25:58 -23.526865 3.2049 BFGS: 16 14:25:58 -24.015537 3.3081 BFGS: 17 14:25:58 -24.518125 3.3882 BFGS: 18 14:25:58 -25.030510 3.4387 BFGS: 19 14:25:58 -25.548331 3.4610 BFGS: 20 14:25:58 -26.067805 3.4623 BFGS: 21 14:25:58 -26.585213 3.4299 BFGS: 22 14:25:58 -27.094783 3.3578 BFGS: 23 14:25:58 -27.590287 3.2397 BFGS: 24 14:25:58 -28.063721 3.0621 BFGS: 25 14:25:58 -28.505640 2.8184 BFGS: 26 14:25:58 -28.905143 2.4942 BFGS: 27 14:25:58 -29.249735 2.0866 BFGS: 28 14:25:58 -29.527025 1.5981 BFGS: 29 14:25:58 -29.726033 1.0454 BFGS: 30 14:25:58 -29.837793 0.4356 BFGS: 31 14:25:58 -29.859595 0.0332 BFGS: 32 14:25:58 -29.859718 0.0009 BFGS: 33 14:25:58 -29.859718 0.0000 BFGS: 34 14:25:58 -29.859718 0.0000 Minimization converged after 34 steps. Maximum force component: 7.406080546237306e-32 eV/Angstrom Maximum stress component: 8.962658965282253e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [3.69074543e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.506394775892641, 1.8842810719336106e-32, -6.39592618004753e-33], [1.8260710380676152e-32, 4.506394775892641, -1.2553638756922878e-17], [6.373084464582012e-33, -1.2553638756922863e-17, 4.506394775892641]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.70304027e-32 -3.70304027e-32 -5.55456041e-32] [ 1.23868978e-64 3.70304027e-32 -1.85152014e-32] [ 3.70304027e-32 2.06314059e-49 -7.40608055e-32] [-3.70304027e-32 -3.70304027e-32 7.40608055e-32] [-7.40608055e-32 1.85152014e-32 -5.15785148e-50] [ 7.40608055e-32 -3.70304027e-32 1.03157030e-49]] stress = [-8.96265897e-12 -8.96265897e-12 -8.96265897e-12 -2.45465890e-30 -2.02320894e-34 5.57373037e-52] energy per atom = -3.7324647399483415 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0