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 15:59:12 -25.443986 1.499874 BFGS: 1 15:59:13 -25.539962 1.486220 BFGS: 2 15:59:13 -25.760364 1.451902 BFGS: 3 15:59:13 -25.975382 1.414508 BFGS: 4 15:59:13 -26.184557 1.373931 BFGS: 5 15:59:14 -26.387387 1.329869 BFGS: 6 15:59:14 -26.583328 1.282010 BFGS: 7 15:59:14 -26.771784 1.230028 BFGS: 8 15:59:14 -26.952113 1.173568 BFGS: 9 15:59:15 -27.123609 1.112197 BFGS: 10 15:59:15 -27.285507 1.045558 BFGS: 11 15:59:15 -27.437025 0.973837 BFGS: 12 15:59:15 -27.577392 0.896794 BFGS: 13 15:59:16 -27.705773 0.813932 BFGS: 14 15:59:16 -27.821255 0.724736 BFGS: 15 15:59:16 -27.922850 0.628670 BFGS: 16 15:59:16 -28.009485 0.525176 BFGS: 17 15:59:17 -28.080002 0.413672 BFGS: 18 15:59:17 -28.133156 0.293553 BFGS: 19 15:59:17 -28.167606 0.164185 BFGS: 20 15:59:17 -28.181916 0.024908 BFGS: 21 15:59:18 -28.182236 0.001097 BFGS: 22 15:59:18 -28.182237 0.000007 BFGS: 23 15:59:18 -28.182237 0.000000 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