element(s): ['Co', 'Fe'] AFLOW prototype label: AB3_tP4_123_a_ce Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1168', '0.73625146'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5]] spacegroup = 123 cell = [[4.1168, 0, 0], [0, 4.1168, 0], [0, 0, 3.031]] ========================================= Step Time Energy fmax BFGS: 0 16:57:05 -17.187469 1.358182 BFGS: 1 16:57:05 -17.247662 1.224121 BFGS: 2 16:57:05 -17.367097 0.844666 BFGS: 3 16:57:05 -17.431612 0.414556 BFGS: 4 16:57:06 -17.442558 0.117310 BFGS: 5 16:57:06 -17.443117 0.126595 BFGS: 6 16:57:06 -17.444870 0.170611 BFGS: 7 16:57:06 -17.448190 0.199580 BFGS: 8 16:57:06 -17.452223 0.160802 BFGS: 9 16:57:06 -17.454308 0.067439 BFGS: 10 16:57:06 -17.454850 0.016055 BFGS: 11 16:57:06 -17.454888 0.000472 BFGS: 12 16:57:06 -17.454888 0.000033 BFGS: 13 16:57:07 -17.454888 0.000000 BFGS: 14 16:57:07 -17.454888 0.000000 Minimization converged after 14 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.276511022083892e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.39343968e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.050371844866573, -2.8097635462893315e-35, -1.0253868952184968e-32], [8.393461916256862e-36, 4.050371844866572, -5.814839961952076e-18], [-2.1308839904996684e-32, -3.950158497371772e-18, 2.83767325954558]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.27651102e-10 -1.27651102e-10 -7.02809566e-11 6.23965526e-26 -6.99523998e-43 1.78535926e-58] energy per atom = -4.363721980096741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0