element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_849011491644_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 09:52:33 -116.248167 1.477342 BFGS: 1 09:52:33 -116.408734 1.457725 BFGS: 2 09:52:33 -116.738701 1.426086 BFGS: 3 09:52:33 -117.013977 1.392585 BFGS: 4 09:52:33 -117.245418 1.354813 BFGS: 5 09:52:33 -117.443682 1.313512 BFGS: 6 09:52:33 -117.617844 1.269274 BFGS: 7 09:52:33 -117.775123 1.222565 BFGS: 8 09:52:33 -117.920864 1.173733 BFGS: 9 09:52:33 -118.058757 1.123040 BFGS: 10 09:52:34 -118.191180 1.070672 BFGS: 11 09:52:34 -118.319534 1.016768 BFGS: 12 09:52:34 -118.444540 0.961427 BFGS: 13 09:52:34 -118.566443 0.904720 BFGS: 14 09:52:34 -118.685168 0.846703 BFGS: 15 09:52:34 -118.800417 0.787413 BFGS: 16 09:52:34 -118.911747 0.726879 BFGS: 17 09:52:34 -119.018608 0.668278 BFGS: 18 09:52:34 -119.120383 0.636015 BFGS: 19 09:52:34 -119.216403 0.596202 BFGS: 20 09:52:34 -119.305958 0.549252 BFGS: 21 09:52:34 -119.388294 0.495460 BFGS: 22 09:52:34 -119.462604 0.434971 BFGS: 23 09:52:34 -119.528073 0.389854 BFGS: 24 09:52:34 -119.613662 0.649963 BFGS: 25 09:52:34 -119.728067 0.228562 BFGS: 26 09:52:34 -119.746082 0.195376 BFGS: 27 09:52:34 -119.768269 0.101152 BFGS: 28 09:52:34 -119.771135 0.093044 BFGS: 29 09:52:34 -119.778103 0.053961 BFGS: 30 09:52:34 -119.779365 0.050154 BFGS: 31 09:52:34 -119.782641 0.062486 BFGS: 32 09:52:34 -119.784110 0.056182 BFGS: 33 09:52:34 -119.785779 0.057437 BFGS: 34 09:52:34 -119.787253 0.067884 BFGS: 35 09:52:34 -119.788833 0.074720 BFGS: 36 09:52:34 -119.789969 0.073253 BFGS: 37 09:52:34 -119.790910 0.065866 BFGS: 38 09:52:34 -119.791898 0.054642 BFGS: 39 09:52:34 -119.793028 0.039385 BFGS: 40 09:52:34 -119.793988 0.030868 BFGS: 41 09:52:34 -119.794554 0.031087 BFGS: 42 09:52:34 -119.794809 0.020735 BFGS: 43 09:52:34 -119.794905 0.015074 BFGS: 44 09:52:34 -119.794937 0.013955 BFGS: 45 09:52:34 -119.794952 0.012873 BFGS: 46 09:52:34 -119.794970 0.011405 BFGS: 47 09:52:34 -119.795002 0.009228 BFGS: 48 09:52:34 -119.795041 0.008567 BFGS: 49 09:52:34 -119.795075 0.008294 BFGS: 50 09:52:34 -119.795097 0.008628 BFGS: 51 09:52:34 -119.795120 0.007582 BFGS: 52 09:52:34 -119.795153 0.006334 BFGS: 53 09:52:34 -119.795190 0.005501 BFGS: 54 09:52:34 -119.795211 0.002820 BFGS: 55 09:52:34 -119.795216 0.001213 BFGS: 56 09:52:34 -119.795216 0.000781 BFGS: 57 09:52:34 -119.795216 0.000453 BFGS: 58 09:52:34 -119.795216 0.000122 BFGS: 59 09:52:34 -119.795216 0.000023 BFGS: 60 09:52:34 -119.795216 0.000004 BFGS: 61 09:52:34 -119.795216 0.000000 BFGS: 62 09:52:34 -119.795216 0.000000 BFGS: 63 09:52:34 -119.795216 0.000000 Minimization converged after 63 steps. Maximum force component: 4.063623186209562e-09 eV/Angstrom Maximum stress component: 1.957194795701551e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.01398463e-01 4.01398463e-01 0.00000000e+00] [5.98601537e-01 5.98601537e-01 7.14998636e-33] [9.86015368e-02 9.01398463e-01 5.00000000e-01] [9.01398463e-01 9.86015368e-02 5.00000000e-01] [4.72997984e-01 1.33247662e-01 0.00000000e+00] [5.27002016e-01 8.66752338e-01 1.36190216e-33] [3.66752338e-01 9.72997984e-01 5.00000000e-01] [6.33247662e-01 2.70020160e-02 5.00000000e-01] [2.70020160e-02 6.33247662e-01 5.00000000e-01] [9.72997984e-01 3.66752338e-01 5.00000000e-01] [1.33247662e-01 4.72997984e-01 0.00000000e+00] [8.66752338e-01 5.27002016e-01 4.08570649e-33] [7.57979226e-01 4.91987427e-02 0.00000000e+00] [2.42020774e-01 9.50801257e-01 1.42999727e-32] [4.50801257e-01 2.57979226e-01 5.00000000e-01] [5.49198743e-01 7.42020774e-01 5.00000000e-01] [7.42020774e-01 5.49198743e-01 5.00000000e-01] [2.57979226e-01 4.50801257e-01 5.00000000e-01] [4.91987427e-02 7.57979226e-01 0.00000000e+00] [9.50801257e-01 2.42020774e-01 5.10713311e-34] [1.97192550e-01 1.97192550e-01 2.53458884e-01] [8.02807450e-01 8.02807450e-01 2.53458884e-01] [3.02807450e-01 6.97192550e-01 7.53458884e-01] [6.97192550e-01 3.02807450e-01 7.53458884e-01] [3.02807450e-01 6.97192550e-01 2.46541116e-01] [6.97192550e-01 3.02807450e-01 2.46541116e-01] [1.97192550e-01 1.97192550e-01 7.46541116e-01] [8.02807450e-01 8.02807450e-01 7.46541116e-01]] cellpar = Cell([[8.420538732181765, 1.7190072201534908e-35, -1.3001518036891713e-31], [1.1776788205424685e-35, 8.420538732181766, 1.7879720276167533e-17], [9.37261993725748e-32, 9.53719554230552e-18, 4.525270599758583]]) forces = [[-9.22482051e-10 -9.22482051e-10 -1.95877679e-27] [ 9.22482051e-10 9.22482051e-10 1.95872102e-27] [ 9.22482051e-10 -9.22482051e-10 -1.95869313e-27] [-9.22482051e-10 9.22482051e-10 1.95872102e-27] [-1.64934377e-09 1.14958545e-09 2.44096809e-27] [ 1.64934377e-09 -1.14958545e-09 -2.44094020e-27] [-1.14958545e-09 -1.64934377e-09 -3.50212809e-27] [ 1.14958545e-09 1.64934377e-09 3.50212809e-27] [ 1.64934377e-09 1.14958545e-09 2.44096809e-27] [-1.64934377e-09 -1.14958545e-09 -2.44096809e-27] [ 1.14958545e-09 -1.64934377e-09 -3.50214203e-27] [-1.14958545e-09 1.64934377e-09 3.50212809e-27] [-1.03064095e-10 1.47173354e-09 3.12505583e-27] [ 1.03064095e-10 -1.47173354e-09 -3.12500005e-27] [-1.47173354e-09 -1.03064095e-10 -2.18840772e-28] [ 1.47173354e-09 1.03064095e-10 2.18896550e-28] [ 1.03064095e-10 1.47173354e-09 3.12494427e-27] [-1.03064095e-10 -1.47173354e-09 -3.12511161e-27] [ 1.47173354e-09 -1.03064095e-10 -2.18868661e-28] [-1.47173354e-09 1.03064095e-10 2.18840772e-28] [ 1.28623635e-09 1.28623635e-09 4.06362319e-09] [-1.28623635e-09 -1.28623635e-09 4.06362319e-09] [-1.28623635e-09 1.28623635e-09 4.06362319e-09] [ 1.28623635e-09 -1.28623635e-09 4.06362319e-09] [-1.28623635e-09 1.28623635e-09 -4.06362319e-09] [ 1.28623635e-09 -1.28623635e-09 -4.06362319e-09] [ 1.28623635e-09 1.28623635e-09 -4.06362319e-09] [-1.28623635e-09 -1.28623635e-09 -4.06362319e-09]] stress = [-9.37446113e-11 -9.37446113e-11 1.95719480e-10 5.78546154e-26 1.01084876e-35 3.45076780e-51] energy per atom = -4.278400583699345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0