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 17:43:15 -29.662744 1.033020 BFGS: 1 17:43:15 -29.705975 0.919446 BFGS: 2 17:43:15 -29.813879 0.514154 BFGS: 3 17:43:15 -29.858698 0.078433 BFGS: 4 17:43:15 -29.859716 0.003186 BFGS: 5 17:43:15 -29.859718 0.000022 BFGS: 6 17:43:15 -29.859718 0.000000 BFGS: 7 17:43:15 -29.859718 0.000000 Minimization converged after 7 steps. Maximum force component: 7.406080546248034e-32 eV/Angstrom Maximum stress component: 2.6948603165035173e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.506394775899168, 3.9578889445633177e-33, -3.324498531779062e-33], [-3.615939761514499e-33, 4.506394775899168, 2.1923163818226555e-18], [-9.941073939179451e-33, 2.192316381822653e-18, 4.506394775899168]]) forces = [[ 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] [-7.40608055e-32 -6.50463303e-65 5.46368109e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.48566329e-65 -1.85152014e-32 -9.00746190e-51] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.16887978e-65 -1.80149238e-50 -3.70304027e-32]] stress = [-2.69486032e-15 -2.69486032e-15 -2.69486032e-15 -5.90521743e-31 -5.05802235e-35 -1.71363867e-50] energy per atom = -3.732464739948371 =============================================== ==== 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 17:43:19 -17.806533 2.315253 BFGS: 1 17:43:19 -18.035714 2.304278 BFGS: 2 17:43:19 -18.380147 2.288559 BFGS: 3 17:43:19 -18.723181 2.288941 BFGS: 4 17:43:19 -19.067901 2.310562 BFGS: 5 17:43:19 -19.417125 2.348010 BFGS: 6 17:43:19 -19.772938 2.398244 BFGS: 7 17:43:19 -20.137244 2.461452 BFGS: 8 17:43:19 -20.512100 2.539192 BFGS: 9 17:43:19 -20.899799 2.632748 BFGS: 10 17:43:19 -21.302314 2.734620 BFGS: 11 17:43:19 -21.719911 2.831772 BFGS: 12 17:43:19 -22.151375 2.919547 BFGS: 13 17:43:19 -22.595793 3.007246 BFGS: 14 17:43:19 -23.053917 3.102317 BFGS: 15 17:43:19 -23.526865 3.204921 BFGS: 16 17:43:19 -24.015537 3.308149 BFGS: 17 17:43:19 -24.518125 3.388205 BFGS: 18 17:43:19 -25.030510 3.438744 BFGS: 19 17:43:19 -25.548331 3.460955 BFGS: 20 17:43:19 -26.067805 3.462296 BFGS: 21 17:43:19 -26.585213 3.429870 BFGS: 22 17:43:19 -27.094783 3.357837 BFGS: 23 17:43:19 -27.590287 3.239746 BFGS: 24 17:43:19 -28.063721 3.062081 BFGS: 25 17:43:19 -28.505640 2.818421 BFGS: 26 17:43:19 -28.905143 2.494214 BFGS: 27 17:43:19 -29.249735 2.086603 BFGS: 28 17:43:19 -29.527025 1.598087 BFGS: 29 17:43:19 -29.726033 1.045402 BFGS: 30 17:43:19 -29.837793 0.435593 BFGS: 31 17:43:19 -29.859595 0.033200 BFGS: 32 17:43:19 -29.859718 0.000908 BFGS: 33 17:43:19 -29.859718 0.000001 BFGS: 34 17:43:19 -29.859718 0.000000 Minimization converged after 34 steps. Maximum force component: 3.703040273118653e-32 eV/Angstrom Maximum stress component: 8.962560293926121e-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] [2.20713758e-35 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.506394775892641, 1.1421136912822578e-32, -9.338849008113212e-33], [1.032958651090328e-32, 4.506394775892641, -1.3228546065818469e-17], [8.85447393339153e-33, -1.3228546065818458e-17, 4.506394775892641]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.85152014e-32 4.69254604e-65 -3.83700671e-65] [-3.70304027e-32 -9.38509209e-65 7.67401342e-65] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.27598784e-65 -1.08702946e-49 3.70304027e-32] [-7.27598784e-65 1.08702946e-49 -3.70304027e-32]] stress = [-8.96256029e-12 -8.96256029e-12 -8.96256029e-12 9.31067370e-30 1.01160447e-34 -2.23381884e-52] energy per atom = -3.732464739948343 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0