element(s): ['Cr', 'Fe'] AFLOW prototype label: A2B_cF24_227_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5412'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 14:51:04 -32.990259 1.9035 BFGS: 1 14:51:05 -33.142377 1.8262 BFGS: 2 14:51:05 -33.405888 1.6882 BFGS: 3 14:51:05 -33.649103 1.5555 BFGS: 4 14:51:05 -33.872801 1.4279 BFGS: 5 14:51:06 -34.077729 1.3052 BFGS: 6 14:51:06 -34.264614 1.1873 BFGS: 7 14:51:06 -34.434157 1.0740 BFGS: 8 14:51:06 -34.587040 0.9651 BFGS: 9 14:51:07 -34.723915 0.8606 BFGS: 10 14:51:07 -34.845413 0.7601 BFGS: 11 14:51:08 -34.952136 0.6636 BFGS: 12 14:51:08 -35.044668 0.5708 BFGS: 13 14:51:08 -35.123568 0.4818 BFGS: 14 14:51:08 -35.189372 0.3962 BFGS: 15 14:51:09 -35.242595 0.3140 BFGS: 16 14:51:09 -35.283734 0.2350 BFGS: 17 14:51:09 -35.313261 0.1592 BFGS: 18 14:51:09 -35.331633 0.0863 BFGS: 19 14:51:10 -35.339284 0.0162 BFGS: 20 14:51:10 -35.339572 0.0004 BFGS: 21 14:51:10 -35.339572 0.0000 BFGS: 22 14:51:11 -35.339572 0.0000 Minimization converged after 22 steps. Maximum force component: 9.215931458614005e-31 eV/Angstrom Maximum stress component: 1.6577404003025607e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125] [0.5 0.5 0.5 ] [0.5 0. 1. ] [1. 0. 0.5 ] [1. 0.5 1. ] [0.25 0.75 0.25 ] [0.75 0.75 0.75 ] [0.75 0.25 0.25 ] [0.25 0.25 0.75 ]] cellpar = Cell([[6.797138062646845, 3.95035700266523e-33, 7.360821525112862e-35], [2.925722704649424e-33, 6.797138062646845, 9.89922114417204e-18], [2.9876208572602112e-33, 9.899221144172038e-18, 6.797138062646845]]) forces = [[ 2.79270650e-31 2.65307118e-31 -1.53598858e-31] [-3.03706832e-31 -1.60580624e-31 -4.34178589e-32] [-3.61306404e-31 -1.39635325e-31 -2.86252417e-31] [ 5.58541301e-31 1.25671793e-31 8.37811951e-32] [ 8.37811951e-32 -8.65739016e-31 -6.70249561e-31] [ 3.63051845e-31 3.83997144e-31 9.77447276e-32] [-5.58541301e-32 1.67562390e-31 1.95489455e-31] [ 4.74760105e-31 1.53598858e-31 -3.77015378e-31] [ 5.72504833e-31 -5.58541301e-32 -4.81741872e-31] [ 1.60580624e-31 5.86468366e-31 1.74544156e-32] [-3.56070079e-31 4.32869508e-31 4.88723638e-31] [-5.58541301e-31 -2.51343585e-31 -4.83487313e-31] [ 2.44361819e-31 1.67562390e-31 -4.48142122e-31] [ 5.86468366e-31 9.21593146e-31 -5.02687170e-31] [-6.70249561e-31 -1.93744014e-31 -8.23848418e-31] [ 8.37811951e-32 1.46617091e-31 -1.67562390e-31] [-3.49088313e-33 1.65816949e-32 -1.74544156e-33] [-6.10904547e-33 1.04726494e-32 2.61816235e-33] [ 1.65816949e-32 2.53089027e-32 8.72720782e-34] [ 5.23632469e-33 -8.72720782e-34 2.79270650e-32] [-9.81810880e-33 3.14179482e-32 -1.89816770e-32] [ 1.04726494e-32 2.10543889e-32 1.61453345e-32] [-1.74544156e-33 1.39635325e-32 -3.27270293e-33] [-4.36360391e-34 1.39635325e-32 1.78907760e-32]] stress = [-1.65774040e-11 -1.65774040e-11 -1.65774040e-11 -2.93806603e-28 -2.14690095e-60 -9.75873165e-61] energy per atom = -1.4724821598822373 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0