element(s): ['Co', 'Fe'] AFLOW prototype label: A3B13_tP16_123_abc_defr 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: ['5.8815', '1.0369974', '0.24406433', '0.24609539'] 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. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0.24406433 0.24406433 0.24609539]] spacegroup = 123 cell = [[5.8815, 0, 0], [0, 5.8815, 0], [0, 0, 6.0991]] ========================================= Step Time Energy fmax BFGS: 0 15:22:54 -67.989224 1.550247 BFGS: 1 15:22:54 -68.083620 1.521094 BFGS: 2 15:22:55 -68.283988 1.451542 BFGS: 3 15:22:55 -68.468075 1.377282 BFGS: 4 15:22:55 -68.636336 1.298527 BFGS: 5 15:22:55 -68.789209 1.215475 BFGS: 6 15:22:55 -68.927116 1.128307 BFGS: 7 15:22:56 -69.050454 1.037198 BFGS: 8 15:22:56 -69.159599 0.942312 BFGS: 9 15:22:56 -69.254902 0.843812 BFGS: 10 15:22:56 -69.336688 0.741864 BFGS: 11 15:22:57 -69.405255 0.636650 BFGS: 12 15:22:57 -69.460880 0.528380 BFGS: 13 15:22:57 -69.503834 0.417340 BFGS: 14 15:22:57 -69.534417 0.303982 BFGS: 15 15:22:58 -69.553071 0.189233 BFGS: 16 15:22:58 -69.560576 0.119728 BFGS: 17 15:22:58 -69.563637 0.121427 BFGS: 18 15:22:58 -69.567841 0.106476 BFGS: 19 15:22:58 -69.568833 0.118933 BFGS: 20 15:22:58 -69.570055 0.139714 BFGS: 21 15:22:59 -69.572481 0.162922 BFGS: 22 15:22:59 -69.578176 0.186320 BFGS: 23 15:22:59 -69.584780 0.184339 BFGS: 24 15:22:59 -69.590838 0.165574 BFGS: 25 15:23:00 -69.596362 0.136205 BFGS: 26 15:23:00 -69.601011 0.098714 BFGS: 27 15:23:00 -69.604349 0.054037 BFGS: 28 15:23:00 -69.605846 0.025616 BFGS: 29 15:23:00 -69.605946 0.020291 BFGS: 30 15:23:00 -69.606054 0.008405 BFGS: 31 15:23:00 -69.606079 0.004594 BFGS: 32 15:23:01 -69.606094 0.001080 BFGS: 33 15:23:01 -69.606095 0.000197 BFGS: 34 15:23:01 -69.606095 0.000020 BFGS: 35 15:23:01 -69.606095 0.000001 BFGS: 36 15:23:01 -69.606095 0.000000 BFGS: 37 15:23:01 -69.606095 0.000000 Minimization converged after 37 steps. Maximum force component: 4.2382759560019695e-09 eV/Angstrom Maximum stress component: 8.131830802333716e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 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 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 9.63975229e-49] [2.49473644e-01 2.49473644e-01 2.48641024e-01] [7.50526356e-01 7.50526356e-01 2.48641024e-01] [7.50526356e-01 2.49473644e-01 2.48641024e-01] [2.49473644e-01 7.50526356e-01 2.48641024e-01] [7.50526356e-01 2.49473644e-01 7.51358976e-01] [2.49473644e-01 7.50526356e-01 7.51358976e-01] [2.49473644e-01 2.49473644e-01 7.51358976e-01] [7.50526356e-01 7.50526356e-01 7.51358976e-01]] cellpar = Cell([[5.729149648860211, 1.182376391161186e-36, 5.96854699272849e-32], [-1.7192981395237458e-36, 5.729149648860212, 1.4183291906433924e-17], [-4.4990584304396246e-32, 1.4198639262999356e-17, 5.678384630530261]]) 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] [ 3.07477108e-09 3.07477108e-09 4.23827596e-09] [-3.07477108e-09 -3.07477108e-09 4.23827596e-09] [-3.07477108e-09 3.07477108e-09 4.23827596e-09] [ 3.07477108e-09 -3.07477108e-09 4.23827596e-09] [-3.07477108e-09 3.07477108e-09 -4.23827596e-09] [ 3.07477108e-09 -3.07477108e-09 -4.23827596e-09] [ 3.07477108e-09 3.07477108e-09 -4.23827596e-09] [-3.07477108e-09 -3.07477108e-09 -4.23827596e-09]] stress = [-8.13183080e-11 -8.13183080e-11 -2.93460743e-11 5.53040510e-27 3.78883320e-34 -4.95190256e-50] energy per atom = -4.350380947295189 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0