element(s): ['Cr', 'Fe'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2585', '1.7126923'] model name: MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 15:45:31 -27.965973 2.7337 BFGS: 1 15:45:31 -28.253821 2.6990 BFGS: 2 15:45:31 -28.614066 2.6475 BFGS: 3 15:45:31 -28.964013 2.5873 BFGS: 4 15:45:31 -29.302387 2.5183 BFGS: 5 15:45:31 -29.627846 2.4397 BFGS: 6 15:45:31 -29.938987 2.3513 BFGS: 7 15:45:31 -30.234349 2.2526 BFGS: 8 15:45:31 -30.512418 2.1432 BFGS: 9 15:45:31 -30.771641 2.0227 BFGS: 10 15:45:31 -31.010440 1.8908 BFGS: 11 15:45:31 -31.227233 1.7473 BFGS: 12 15:45:31 -31.422077 1.5892 BFGS: 13 15:45:31 -31.593198 1.4171 BFGS: 14 15:45:31 -31.736204 1.2359 BFGS: 15 15:45:31 -31.850559 1.0457 BFGS: 16 15:45:31 -31.936236 0.8468 BFGS: 17 15:45:31 -31.993418 0.6421 BFGS: 18 15:45:31 -32.023543 0.4384 BFGS: 19 15:45:31 -32.032123 0.2928 BFGS: 20 15:45:31 -32.035900 0.2804 BFGS: 21 15:45:31 -32.052349 0.3781 BFGS: 22 15:45:31 -32.070134 0.4661 BFGS: 23 15:45:31 -32.088324 0.5518 BFGS: 24 15:45:31 -32.106674 0.6360 BFGS: 25 15:45:31 -32.124982 0.7183 BFGS: 26 15:45:31 -32.143001 0.7981 BFGS: 27 15:45:31 -32.160448 0.8749 BFGS: 28 15:45:31 -32.177018 0.9475 BFGS: 29 15:45:31 -32.192433 1.0151 BFGS: 30 15:45:31 -32.206516 1.0761 BFGS: 31 15:45:31 -32.219344 1.1283 BFGS: 32 15:45:31 -32.231552 1.1683 BFGS: 33 15:45:31 -32.244859 1.1899 BFGS: 34 15:45:31 -32.262633 1.1825 BFGS: 35 15:45:31 -32.290120 1.1290 BFGS: 36 15:45:31 -32.335763 0.9972 BFGS: 37 15:45:31 -32.395513 0.8886 BFGS: 38 15:45:31 -32.457091 0.7300 BFGS: 39 15:45:31 -32.509668 0.4367 BFGS: 40 15:45:31 -32.531476 0.0886 BFGS: 41 15:45:31 -32.532324 0.0217 BFGS: 42 15:45:31 -32.532459 0.0047 BFGS: 43 15:45:31 -32.532466 0.0007 BFGS: 44 15:45:31 -32.532466 0.0001 BFGS: 45 15:45:31 -32.532466 0.0000 BFGS: 46 15:45:31 -32.532466 0.0000 BFGS: 47 15:45:31 -32.532466 0.0000 Minimization converged after 47 steps. Maximum force component: 5.673159160007526e-31 eV/Angstrom Maximum stress component: 3.187975420082758e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.74042493e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.57462165e-34 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.35606633e-34]] cellpar = Cell([[4.068174032929052, -1.0969630405054015e-36, 6.628754661950354e-33], [-4.181361739247306e-36, 4.068174032929054, -1.7273258963876758e-17], [-2.1742158737121894e-32, -2.1194518405982975e-17, 5.753266891499054]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.37974388e-64 3.91750909e-34 -2.48200713e-31] [-2.14394157e-63 -7.83501819e-34 5.67315916e-31] [-3.13400728e-33 6.20451196e-49 -1.68421913e-31] [-4.68985785e-64 -1.56700364e-33 1.24100357e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.18797542e-11 -3.18797542e-11 -2.45476714e-11 -7.14861173e-27 6.50593947e-44 1.62073874e-59] energy per atom = -4.066558209811203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.