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: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 ==== 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 10:54:56 -32.345701 0.656187 BFGS: 1 10:54:56 -32.363331 0.597715 BFGS: 2 10:54:57 -32.430334 0.299420 BFGS: 3 10:54:57 -32.454252 0.023028 BFGS: 4 10:54:57 -32.454401 0.000948 BFGS: 5 10:54:58 -32.454402 0.000003 BFGS: 6 10:54:58 -32.454402 0.000000 Minimization converged after 6 steps. Maximum force component: 1.9072609031249222e-32 eV/Angstrom Maximum stress component: 3.6173380342387196e-11 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 2.07443384e-35 5.00000000e-01] [7.50000000e-01 2.07443384e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.03721692e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061622985234, -8.729115958743634e-34, 6.047093143177389e-33], [1.8584839235214197e-33, 4.642061622985234, 1.3738744169419157e-18], [2.8901137426216635e-33, 1.3738744169419213e-18, 4.642061622985234]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.81793050e-66 9.53630452e-33 2.82238494e-51] [ 4.76815226e-33 -4.76815226e-33 -4.76815226e-33] [ 1.18744674e-65 5.64476988e-51 1.90726090e-32] [-9.53630452e-33 4.76815226e-33 -9.53630452e-33] [ 1.43044568e-32 -1.41119247e-51 -4.76815226e-33] [-4.76815226e-33 -9.53630452e-33 -2.82238494e-51]] stress = [-3.61733803e-11 -3.61733803e-11 -3.61733803e-11 -8.88055397e-27 4.76669551e-35 5.47768040e-51] energy per atom = -4.056800207241995 =============================================== ==== 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 10:55:20 -22.942634 3.139406 BFGS: 1 10:55:21 -23.365857 3.151153 BFGS: 2 10:55:21 -23.839254 3.160032 BFGS: 3 10:55:22 -24.313623 3.164049 BFGS: 4 10:55:22 -24.788202 3.162742 BFGS: 5 10:55:23 -25.262155 3.155616 BFGS: 6 10:55:23 -25.734570 3.142140 BFGS: 7 10:55:23 -26.204451 3.121744 BFGS: 8 10:55:24 -26.670717 3.093821 BFGS: 9 10:55:24 -27.132189 3.057718 BFGS: 10 10:55:25 -27.587588 3.012737 BFGS: 11 10:55:25 -28.035528 2.958131 BFGS: 12 10:55:25 -28.474506 2.893101 BFGS: 13 10:55:26 -28.902895 2.816795 BFGS: 14 10:55:26 -29.318935 2.728298 BFGS: 15 10:55:27 -29.720726 2.626635 BFGS: 16 10:55:27 -30.106216 2.510764 BFGS: 17 10:55:27 -30.473186 2.379433 BFGS: 18 10:55:28 -30.819162 2.230494 BFGS: 19 10:55:28 -31.141373 2.062332 BFGS: 20 10:55:29 -31.436822 1.873377 BFGS: 21 10:55:29 -31.702263 1.661944 BFGS: 22 10:55:29 -31.934191 1.426232 BFGS: 23 10:55:30 -32.128822 1.164308 BFGS: 24 10:55:30 -32.282070 0.874109 BFGS: 25 10:55:31 -32.389531 0.553423 BFGS: 26 10:55:31 -32.446455 0.199886 BFGS: 27 10:55:31 -32.454356 0.015487 BFGS: 28 10:55:32 -32.454402 0.000388 BFGS: 29 10:55:32 -32.454402 0.000001 BFGS: 30 10:55:33 -32.454402 0.000000 Minimization converged after 30 steps. Maximum force component: 2.2887130837722265e-31 eV/Angstrom Maximum stress component: 2.274768700905188e-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 8.29773536e-35] [5.00000000e-01 7.50000000e-01 4.97864122e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.35098870e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.642061623030504, -6.855592888150777e-33, 7.310768067998541e-33], [-1.3510598037947727e-32, 4.642061623030504, 5.019836204590988e-18], [-6.235350109539604e-33, 5.0198362045909766e-18, 4.642061623030504]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.62904361e-32 -2.38407613e-33 -2.57809410e-51] [ 7.62904361e-32 2.38407613e-33 -1.19203806e-33] [-6.66123912e-64 2.28871308e-31 2.47497033e-49] [-4.76815226e-33 -2.28871308e-31 4.76815226e-33] [ 2.04950997e-64 -1.64998022e-49 -1.52580872e-31] [ 4.76815226e-33 -4.76815226e-33 1.52580872e-31]] stress = [-2.27476870e-12 -2.27476870e-12 -2.27476870e-12 -5.36610793e-29 5.95836939e-35 6.76142159e-52] energy per atom = -4.056800207242004 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0