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: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_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 17:17:43 -30.875690 1.4735 BFGS: 1 17:17:43 -30.968632 1.4700 BFGS: 2 17:17:43 -31.188488 1.4612 BFGS: 3 17:17:44 -31.406939 1.4513 BFGS: 4 17:17:44 -31.623831 1.4404 BFGS: 5 17:17:44 -31.838999 1.4283 BFGS: 6 17:17:45 -32.052267 1.4150 BFGS: 7 17:17:45 -32.263448 1.4005 BFGS: 8 17:17:45 -32.472349 1.3846 BFGS: 9 17:17:46 -32.678767 1.3674 BFGS: 10 17:17:46 -32.882492 1.3487 BFGS: 11 17:17:46 -33.083306 1.3286 BFGS: 12 17:17:47 -33.280981 1.3068 BFGS: 13 17:17:47 -33.475280 1.2835 BFGS: 14 17:17:48 -33.665959 1.2586 BFGS: 15 17:17:48 -33.852760 1.2318 BFGS: 16 17:17:48 -34.035417 1.2033 BFGS: 17 17:17:49 -34.213656 1.1729 BFGS: 18 17:17:49 -34.387187 1.1405 BFGS: 19 17:17:49 -34.555712 1.1061 BFGS: 20 17:17:50 -34.718925 1.0697 BFGS: 21 17:17:50 -34.876536 1.0314 BFGS: 22 17:17:50 -35.028244 0.9910 BFGS: 23 17:17:51 -35.173736 0.9485 BFGS: 24 17:17:51 -35.312683 0.9037 BFGS: 25 17:17:51 -35.444739 0.8566 BFGS: 26 17:17:52 -35.569541 0.8070 BFGS: 27 17:17:52 -35.686711 0.7548 BFGS: 28 17:17:52 -35.795850 0.6999 BFGS: 29 17:17:52 -35.896542 0.6422 BFGS: 30 17:17:53 -35.988354 0.5815 BFGS: 31 17:17:53 -36.070831 0.5177 BFGS: 32 17:17:53 -36.143510 0.4509 BFGS: 33 17:17:54 -36.205949 0.3811 BFGS: 34 17:17:54 -36.257691 0.3082 BFGS: 35 17:17:55 -36.298252 0.2320 BFGS: 36 17:17:56 -36.327121 0.1523 BFGS: 37 17:17:56 -36.343761 0.0689 BFGS: 38 17:17:56 -36.347882 0.0029 BFGS: 39 17:17:57 -36.347889 0.0001 BFGS: 40 17:17:58 -36.347889 0.0000 BFGS: 41 17:17:58 -36.347889 0.0000 Minimization converged after 41 steps. Maximum force component: 4.7281956910870825e-31 eV/Angstrom Maximum stress component: 3.849268722755057e-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 = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [4.5583631e-33 5.0000000e-01 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [7.5000000e-01 2.5000000e-01 7.5000000e-01] [2.5000000e-01 2.5000000e-01 2.5000000e-01] [2.5000000e-01 7.5000000e-01 7.5000000e-01] [7.5000000e-01 7.5000000e-01 2.5000000e-01] [6.2500000e-01 6.2500000e-01 6.2500000e-01] [3.7500000e-01 8.7500000e-01 1.2500000e-01] [8.7500000e-01 1.2500000e-01 3.7500000e-01] [1.2500000e-01 3.7500000e-01 8.7500000e-01] [8.7500000e-01 3.7500000e-01 1.2500000e-01] [3.7500000e-01 1.2500000e-01 8.7500000e-01] [1.2500000e-01 8.7500000e-01 3.7500000e-01] [6.2500000e-01 1.2500000e-01 1.2500000e-01] [3.7500000e-01 3.7500000e-01 6.2500000e-01] [8.7500000e-01 6.2500000e-01 8.7500000e-01] [8.7500000e-01 8.7500000e-01 6.2500000e-01] [3.7500000e-01 6.2500000e-01 3.7500000e-01] [1.2500000e-01 6.2500000e-01 1.2500000e-01] [6.2500000e-01 3.7500000e-01 3.7500000e-01] [6.2500000e-01 8.7500000e-01 8.7500000e-01] [1.2500000e-01 1.2500000e-01 6.2500000e-01]] cellpar = Cell([[6.769355413612876, -3.3971676200368702e-34, 1.5925898595313709e-32], [-9.51493621664651e-33, 6.769355413612876, 1.0059946279313696e-17], [-1.5836672002165282e-32, 1.0059946279313722e-17, 6.769355413612876]]) forces = [[ 3.47661448e-33 -4.78034491e-33 4.34576810e-33] [-2.17288405e-33 -7.60509417e-34 -2.17288405e-33] [ 1.30373043e-33 2.17288405e-34 -3.69390288e-33] [-2.17288405e-33 -3.47661448e-33 -3.91119129e-33] [ 4.34576810e-34 3.47661448e-33 3.04203767e-33] [ 6.08407534e-33 5.62233748e-33 8.69153620e-34] [-1.73830724e-33 8.69153620e-33 3.47661448e-33] [ 3.47661448e-33 4.34576810e-33 -2.17288405e-33] [-1.39064579e-31 5.56258317e-32 -1.25158121e-31] [ 6.95322896e-33 -2.20765019e-31 1.80783953e-31] [-1.66877495e-31 -1.39064579e-31 8.34387475e-32] [ 8.34387475e-32 -1.39064579e-32 2.78129158e-32] [ 1.11251663e-31 -4.72819569e-31 1.11251663e-31] [-4.17193737e-32 -8.34387475e-32 2.57269471e-31] [-2.08596869e-31 -1.21681507e-32 2.78129158e-32] [-1.11251663e-31 -2.78129158e-32 -1.66877495e-31] [ 3.33754990e-31 -4.17193737e-32 1.39064579e-32] [ 1.92320646e-64 -1.94690411e-31 3.47661448e-32] [-1.87737182e-31 -4.17193737e-32 2.98988845e-31] [-8.69153620e-32 -1.21681507e-31 8.34387475e-32] [-1.14728278e-31 3.72649614e-32 -2.08596869e-31] [-8.34387475e-32 2.78129158e-32 -3.89380822e-31] [ 4.03287280e-31 4.27623581e-31 2.36409785e-31] [-6.25790606e-32 -2.78129158e-32 -1.39064579e-31]] stress = [-3.84926872e-14 -3.84926872e-14 -3.84926872e-14 -7.67385850e-32 5.60382532e-36 1.29324069e-53] energy per atom = -1.514495386174833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0