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_000 ==== 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 13:55:31 -25.443986 1.4999 BFGS: 1 13:55:32 -25.539962 1.4862 BFGS: 2 13:55:32 -25.760364 1.4519 BFGS: 3 13:55:32 -25.975382 1.4145 BFGS: 4 13:55:32 -26.184557 1.3739 BFGS: 5 13:55:33 -26.387387 1.3299 BFGS: 6 13:55:33 -26.583328 1.2820 BFGS: 7 13:55:33 -26.771784 1.2300 BFGS: 8 13:55:33 -26.952113 1.1736 BFGS: 9 13:55:34 -27.123609 1.1122 BFGS: 10 13:55:34 -27.285507 1.0456 BFGS: 11 13:55:34 -27.437025 0.9738 BFGS: 12 13:55:34 -27.577392 0.8968 BFGS: 13 13:55:35 -27.705773 0.8139 BFGS: 14 13:55:35 -27.821255 0.7247 BFGS: 15 13:55:35 -27.922850 0.6287 BFGS: 16 13:55:35 -28.009485 0.5252 BFGS: 17 13:55:36 -28.080002 0.4137 BFGS: 18 13:55:36 -28.133156 0.2936 BFGS: 19 13:55:36 -28.167606 0.1642 BFGS: 20 13:55:36 -28.181916 0.0249 BFGS: 21 13:55:37 -28.182236 0.0011 BFGS: 22 13:55:37 -28.182237 0.0000 BFGS: 23 13:55:37 -28.182237 0.0000 Minimization converged after 23 steps. Maximum force component: 9.141650540929494e-31 eV/Angstrom Maximum stress component: 1.5333176414012027e-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] [1.19933329e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.79733318e-49 0.00000000e+00] [2.39866659e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 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([[5.705067714602334, -3.037628948499293e-32, -3.161681456810087e-33], [-8.894062340295522e-33, 5.705067714602334, 1.5679011139933306e-17], [1.6410820363808518e-35, 1.5679011139933312e-17, 5.705067714602334]]) 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] [-9.37605184e-32 -2.57841426e-31 5.97723305e-31] [ 2.70110868e-31 -2.93001620e-32 -6.32883499e-31] [-2.44656353e-31 -1.87521037e-31 -2.93001620e-31] [ 1.52360842e-31 2.34401296e-31 -2.69561490e-31] [ 8.20404536e-32 -1.52360842e-31 9.14165054e-31] [-6.94047587e-32 3.98482203e-31 -4.45362462e-31] [-1.87521037e-31 2.22681231e-31 -2.71095171e-31] [-1.39542021e-31 -2.34401296e-32 -2.93001620e-31]] stress = [1.53331764e-10 1.53331764e-10 1.53331764e-10 1.36487103e-27 2.84027320e-34 3.35325839e-51] energy per atom = -1.761389791696879 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0