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_001 ==== 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 13:01:17 -30.875690 1.473480 BFGS: 1 13:01:17 -30.968632 1.470048 BFGS: 2 13:01:18 -31.188488 1.461196 BFGS: 3 13:01:18 -31.406939 1.451323 BFGS: 4 13:01:19 -31.623831 1.440387 BFGS: 5 13:01:20 -31.838999 1.428322 BFGS: 6 13:01:20 -32.052267 1.415041 BFGS: 7 13:01:21 -32.263448 1.400492 BFGS: 8 13:01:22 -32.472349 1.384624 BFGS: 9 13:01:22 -32.678767 1.367382 BFGS: 10 13:01:23 -32.882492 1.348711 BFGS: 11 13:01:24 -33.083306 1.328553 BFGS: 12 13:01:25 -33.280981 1.306850 BFGS: 13 13:01:26 -33.475280 1.283538 BFGS: 14 13:01:26 -33.665959 1.258554 BFGS: 15 13:01:27 -33.852760 1.231831 BFGS: 16 13:01:28 -34.035417 1.203300 BFGS: 17 13:01:29 -34.213656 1.172890 BFGS: 18 13:01:29 -34.387187 1.140525 BFGS: 19 13:01:31 -34.555712 1.106129 BFGS: 20 13:01:32 -34.718925 1.069737 BFGS: 21 13:01:33 -34.876536 1.031402 BFGS: 22 13:01:33 -35.028244 0.991026 BFGS: 23 13:01:34 -35.173736 0.948506 BFGS: 24 13:01:35 -35.312683 0.903736 BFGS: 25 13:01:35 -35.444739 0.856606 BFGS: 26 13:01:36 -35.569541 0.807004 BFGS: 27 13:01:36 -35.686711 0.754812 BFGS: 28 13:01:37 -35.795850 0.699910 BFGS: 29 13:01:37 -35.896542 0.642175 BFGS: 30 13:01:38 -35.988354 0.581477 BFGS: 31 13:01:38 -36.070831 0.517684 BFGS: 32 13:01:39 -36.143510 0.450891 BFGS: 33 13:01:40 -36.205949 0.381128 BFGS: 34 13:01:40 -36.257691 0.308227 BFGS: 35 13:01:41 -36.298252 0.232014 BFGS: 36 13:01:41 -36.327121 0.152309 BFGS: 37 13:01:42 -36.343761 0.068930 BFGS: 38 13:01:42 -36.347882 0.002910 BFGS: 39 13:01:43 -36.347889 0.000053 BFGS: 40 13:01:43 -36.347889 0.000000 BFGS: 41 13:01:44 -36.347889 0.000000 Minimization converged after 41 steps. Maximum force component: 3.893808216189362e-31 eV/Angstrom Maximum stress component: 3.843187686370092e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.06939108e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.82817135e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.769355413612876, 5.5360062959333445e-34, 1.0050113173308845e-34], [-5.8579624117355766e-33, 6.769355413612876, 6.984451970480995e-18], [-8.697144924698884e-35, 6.984451970480993e-18, 6.769355413612876]]) forces = [[ 1.06471318e-32 -4.17193737e-32 4.34576810e-33] [-1.04298434e-32 2.17288405e-32 -1.08644202e-32] [ 1.99905333e-32 -5.21492172e-33 4.34576810e-33] [-2.60746086e-33 -4.78034491e-33 -3.91119129e-33] [ 1.73830724e-33 3.47661448e-33 -9.56068982e-33] [-2.56400318e-32 1.04298434e-32 -3.47661448e-33] [ 9.12611301e-33 -1.12989971e-32 -1.16580232e-50] [-2.78129158e-32 -6.08407534e-33 -1.39064579e-32] [-1.39064579e-31 5.56258317e-32 5.73933448e-50] [-1.11251663e-31 -2.78129158e-31 -5.56258317e-32] [-2.58549969e-65 2.78129158e-32 1.39064579e-31] [ 8.34387475e-32 2.78129158e-32 3.33754990e-31] [-3.40887175e-64 3.89380822e-31 3.05942074e-31] [-1.66877495e-31 -8.34387475e-32 -5.56258317e-32] [ 1.92903899e-64 -2.22503327e-31 -2.78129158e-32] [-2.50316242e-31 2.22503327e-31 -8.34387475e-32] [-1.19984267e-64 1.39064579e-31 -2.78129158e-32] [-1.94690411e-31 -5.56258317e-32 -1.11251663e-31] [ 1.39064579e-31 -3.33754990e-31 -5.56258317e-32] [-1.66877495e-31 1.66877495e-31 1.11251663e-31] [-2.22503327e-31 1.66877495e-31 5.56258317e-32] [ 5.56258317e-32 -3.61567906e-31 8.34387475e-32] [-9.59159466e-65 1.11251663e-31 -2.78129158e-32] [-1.66877495e-31 5.56258317e-32 5.73933448e-50]] stress = [-3.84318769e-14 -3.84318769e-14 -3.84318769e-14 -2.62461554e-32 2.24153013e-35 4.19859811e-53] energy per atom = -1.5144953861748347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0