element(s): ['Co', 'Fe'] AFLOW prototype label: A3B_cP4_221_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7068'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe'] representative atom coordinates = [[0. 0.5 0.5] [0. 0. 0. ]] spacegroup = 221 cell = [[3.7068, 0, 0], [0, 3.7068, 0], [0, 0, 3.7068]] ========================================= Step Time Energy fmax BFGS: 0 09:22:41 -6.876034 1.466710 BFGS: 1 09:22:41 -6.965689 1.383729 BFGS: 2 09:22:42 -7.155175 1.128260 BFGS: 3 09:22:42 -7.299215 0.773574 BFGS: 4 09:22:43 -7.380950 0.292722 BFGS: 5 09:22:43 -7.391361 0.074810 BFGS: 6 09:22:44 -7.392008 0.004875 BFGS: 7 09:22:44 -7.392011 0.000067 BFGS: 8 09:22:45 -7.392011 0.000000 BFGS: 9 09:22:45 -7.392011 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.368156817829432e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.37021498e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.31106449e-33] [0.00000000e+00 0.00000000e+00 0.00000000e+00]] cellpar = Cell([[3.525556440852132, -3.309224062727167e-33, 2.320571605698406e-33], [6.70885924494188e-33, 3.525556440852132, -1.5709543069223004e-17], [2.08077656900946e-32, -1.5709543069223028e-17, 3.525556440852132]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.36815682e-14 6.36815682e-14 6.36815682e-14 2.43174064e-30 -8.26387749e-35 -1.46907916e-51] energy per atom = -1.8480026326025578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0