element(s): ['Co', 'Fe'] AFLOW prototype label: A5B11_tP16_123_aef_bcdr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8237', '1.0293284', '0.24731855', '0.24663768'] model name: MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.24731855 0.24731855 0.24663768]] spacegroup = 123 cell = [[5.8237, 0, 0], [0, 5.8237, 0], [0, 0, 5.9945]] ========================================= Step Time Energy fmax BFGS: 0 15:44:42 -69.086625 1.181596 BFGS: 1 15:44:42 -69.141521 1.151628 BFGS: 2 15:44:42 -69.292874 1.059569 BFGS: 3 15:44:42 -69.427869 0.962830 BFGS: 4 15:44:42 -69.546433 0.861482 BFGS: 5 15:44:42 -69.648509 0.755600 BFGS: 6 15:44:42 -69.734063 0.645271 BFGS: 7 15:44:42 -69.803091 0.530600 BFGS: 8 15:44:42 -69.855642 0.411732 BFGS: 9 15:44:42 -69.891862 0.288906 BFGS: 10 15:44:43 -69.912118 0.162615 BFGS: 11 15:44:43 -69.917807 0.100416 BFGS: 12 15:44:43 -69.919279 0.075425 BFGS: 13 15:44:43 -69.921752 0.057557 BFGS: 14 15:44:43 -69.922012 0.066705 BFGS: 15 15:44:43 -69.922331 0.077196 BFGS: 16 15:44:43 -69.922978 0.089424 BFGS: 17 15:44:43 -69.924594 0.104524 BFGS: 18 15:44:43 -69.927714 0.111219 BFGS: 19 15:44:43 -69.930687 0.098905 BFGS: 20 15:44:43 -69.933445 0.073874 BFGS: 21 15:44:43 -69.935635 0.043755 BFGS: 22 15:44:43 -69.936540 0.031165 BFGS: 23 15:44:43 -69.936682 0.023501 BFGS: 24 15:44:43 -69.936820 0.009240 BFGS: 25 15:44:44 -69.936858 0.004469 BFGS: 26 15:44:44 -69.936873 0.000856 BFGS: 27 15:44:44 -69.936873 0.000183 BFGS: 28 15:44:44 -69.936873 0.000013 BFGS: 29 15:44:44 -69.936873 0.000000 BFGS: 30 15:44:44 -69.936873 0.000000 BFGS: 31 15:44:44 -69.936873 0.000000 Minimization converged after 31 steps. Maximum force component: 1.050781031352872e-09 eV/Angstrom Maximum stress component: 5.4519225083926315e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [2.19346584e-53 5.00000000e-01 1.34922458e-34] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.19792481e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.69844916e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.49259937e-01 2.49259937e-01 2.49813690e-01] [7.50740063e-01 7.50740063e-01 2.49813690e-01] [7.50740063e-01 2.49259937e-01 2.49813690e-01] [2.49259937e-01 7.50740063e-01 2.49813690e-01] [7.50740063e-01 2.49259937e-01 7.50186310e-01] [2.49259937e-01 7.50740063e-01 7.50186310e-01] [2.49259937e-01 2.49259937e-01 7.50186310e-01] [7.50740063e-01 7.50740063e-01 7.50186310e-01]] cellpar = Cell([[5.711775566997664, 1.6671684301284436e-36, 1.1132912490900365e-31], [2.5076774762947814e-37, 5.711775566997663, -1.0617371736942267e-17], [6.430363461014179e-33, -1.0825925086659847e-17, 5.709738685877088]]) 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] [-3.10241689e-10 -3.10241689e-10 1.05078103e-09] [ 3.10241689e-10 3.10241689e-10 1.05078103e-09] [ 3.10241689e-10 -3.10241689e-10 1.05078103e-09] [-3.10241689e-10 3.10241689e-10 1.05078103e-09] [ 3.10241689e-10 -3.10241689e-10 -1.05078103e-09] [-3.10241689e-10 3.10241689e-10 -1.05078103e-09] [-3.10241689e-10 -3.10241689e-10 -1.05078103e-09] [ 3.10241689e-10 3.10241689e-10 -1.05078103e-09]] stress = [9.02599130e-12 9.02599130e-12 5.45192251e-11 5.88715176e-27 7.55897812e-34 8.19463122e-50] energy per atom = -4.371054580582875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0