element(s): ['Cr', 'Fe'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0773'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[6.0773, 0, 0], [0, 6.0773, 0], [0, 0, 6.0773]] ========================================= Step Time Energy fmax BFGS: 0 12:18:33 -25.443986 1.499874 BFGS: 1 12:18:34 -25.539962 1.486220 BFGS: 2 12:18:34 -25.760364 1.451902 BFGS: 3 12:18:35 -25.975382 1.414508 BFGS: 4 12:18:35 -26.184557 1.373931 BFGS: 5 12:18:36 -26.387387 1.329869 BFGS: 6 12:18:36 -26.583328 1.282010 BFGS: 7 12:18:37 -26.771784 1.230028 BFGS: 8 12:18:37 -26.952113 1.173568 BFGS: 9 12:18:38 -27.123609 1.112197 BFGS: 10 12:18:38 -27.285507 1.045558 BFGS: 11 12:18:39 -27.437025 0.973837 BFGS: 12 12:18:39 -27.577392 0.896794 BFGS: 13 12:18:40 -27.705773 0.813932 BFGS: 14 12:18:40 -27.821255 0.724736 BFGS: 15 12:18:41 -27.922850 0.628670 BFGS: 16 12:18:41 -28.009485 0.525176 BFGS: 17 12:18:42 -28.080002 0.413672 BFGS: 18 12:18:42 -28.133156 0.293553 BFGS: 19 12:18:43 -28.167606 0.164185 BFGS: 20 12:18:43 -28.181916 0.024908 BFGS: 21 12:18:44 -28.182236 0.001097 BFGS: 22 12:18:44 -28.182237 0.000007 BFGS: 23 12:18:45 -28.182237 0.000000 Minimization converged after 23 steps. Maximum force component: 7.647342279431406e-31 eV/Angstrom Maximum stress component: 1.53332775024136e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.59799988e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.40131698e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.79733318e-49 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.70065849e-34] [0.00000000e+00 2.70065849e-34 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.705067714602336, 4.5295967206929715e-32, 2.0028081996063517e-32], [2.0927130305775992e-32, 5.705067714602336, 1.4329928719041333e-17], [-4.4739309080358144e-32, 1.432992871904145e-17, 5.705067714602336]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.75421523e-31 -1.17200648e-31 3.24682420e-31] [ 3.19097077e-32 5.20077875e-32 3.52242885e-31] [-2.98220711e-31 -1.05480583e-31 -4.27782365e-31] [ 4.98102754e-32 7.96598154e-32 -7.64734228e-31] [ 5.27402916e-32 -4.98102754e-32 -3.69182041e-31] [ 2.95931636e-31 1.58861816e-31 -3.48671928e-31] [ 3.10581717e-31 1.95761707e-31 4.56533149e-31] [ 2.34401296e-32 1.75800972e-32 7.46925223e-31]] stress = [ 1.53332775e-10 1.53332775e-10 1.53332775e-10 -5.74775603e-27 -3.15585911e-35 1.44675774e-51] energy per atom = -1.7613897916968801 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0