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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 -29.557704 0.8857 BFGS: 1 14:25:56 -29.589396 0.7837 BFGS: 2 14:25:56 -29.675604 0.3604 BFGS: 3 14:25:56 -29.697290 0.0246 BFGS: 4 14:25:56 -29.697387 0.0007 BFGS: 5 14:25:56 -29.697387 0.0000 BFGS: 6 14:25:56 -29.697387 0.0000 Minimization converged after 6 steps. Maximum force component: 1.8564160988328539e-32 eV/Angstrom Maximum stress component: 4.697239801361004e-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 2.13124987e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.66406233e-36] [5.00000000e-01 7.50000000e-01 2.13124987e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.73542149e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.518311005360926, -1.6487710078807043e-32, 3.974931132778437e-33], [-2.683917528903547e-32, 4.518311005360926, -4.328673367132689e-19], [-5.51557105856243e-33, -4.3286733671325844e-19, 4.518311005360926]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.85641610e-32 -6.77422391e-65 1.63316030e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.26615541e-65 -1.77850062e-51 1.85641610e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-4.69723980e-12 -4.69723980e-12 -4.69723980e-12 -1.09408767e-28 1.00627566e-34 6.45083608e-52] energy per atom = -3.712173398736693 =============================================== ==== 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 2.4614 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 -21.719912 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 3.4609 BFGS: 20 14:25:58 -26.067422 3.4551 BFGS: 21 14:25:58 -26.582894 3.4108 BFGS: 22 14:25:58 -27.088569 3.3246 BFGS: 23 14:25:58 -27.577875 3.1900 BFGS: 24 14:25:58 -28.042478 2.9937 BFGS: 25 14:25:58 -28.472622 2.7294 BFGS: 26 14:25:58 -28.857111 2.3827 BFGS: 27 14:25:58 -29.183174 1.9508 BFGS: 28 14:25:58 -29.438166 1.4363 BFGS: 29 14:25:58 -29.610870 0.8562 BFGS: 30 14:25:58 -29.692106 0.2176 BFGS: 31 14:25:58 -29.697370 0.0127 BFGS: 32 14:25:58 -29.697387 0.0002 BFGS: 33 14:25:58 -29.697387 0.0000 BFGS: 34 14:25:58 -29.697387 0.0000 Minimization converged after 34 steps. Maximum force component: 1.113849659300532e-31 eV/Angstrom Maximum stress component: 8.45857375444276e-14 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 2.04599987e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.44551852e-36 5.00000000e-01 2.50000000e-01] [7.40071173e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.51831100536425, 3.2318501613341403e-32, 3.0937217577239955e-32], [5.895543467003915e-32, 4.51831100536425, 4.5541326669211025e-17], [-5.898044439999345e-32, 4.5541326669211086e-17, 4.51831100536425]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.71283220e-32 2.32052012e-33 2.33891746e-50] [-9.08609187e-65 -2.32052012e-33 4.64104025e-33] [ 9.08326607e-64 7.42566440e-32 4.64104025e-33] [ 2.32052012e-33 -1.11384966e-31 -1.12268038e-48] [ 4.64104025e-33 2.32052012e-33 -1.11384966e-31] [-9.08763321e-64 4.64104025e-33 7.42566440e-32]] stress = [-8.45857375e-14 -8.45857375e-14 -8.45857375e-14 -8.72274293e-30 3.01882697e-34 1.44086148e-50] energy per atom = -3.7121733987366885 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0