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_002 ==== 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 17:36:33 -116.248167 1.4773 BFGS: 1 17:36:33 -116.408734 1.4577 BFGS: 2 17:36:34 -116.738701 1.4261 BFGS: 3 17:36:34 -117.013977 1.3926 BFGS: 4 17:36:34 -117.245418 1.3548 BFGS: 5 17:36:34 -117.443682 1.3135 BFGS: 6 17:36:34 -117.617844 1.2693 BFGS: 7 17:36:34 -117.775123 1.2226 BFGS: 8 17:36:34 -117.920864 1.1737 BFGS: 9 17:36:34 -118.058757 1.1230 BFGS: 10 17:36:34 -118.191180 1.0707 BFGS: 11 17:36:35 -118.319534 1.0168 BFGS: 12 17:36:35 -118.444540 0.9614 BFGS: 13 17:36:35 -118.566443 0.9047 BFGS: 14 17:36:35 -118.685168 0.8467 BFGS: 15 17:36:35 -118.800417 0.7874 BFGS: 16 17:36:35 -118.911747 0.7269 BFGS: 17 17:36:35 -119.018608 0.6683 BFGS: 18 17:36:35 -119.120383 0.6360 BFGS: 19 17:36:35 -119.216403 0.5962 BFGS: 20 17:36:35 -119.305958 0.5493 BFGS: 21 17:36:36 -119.388294 0.4955 BFGS: 22 17:36:36 -119.462604 0.4350 BFGS: 23 17:36:36 -119.528073 0.3899 BFGS: 24 17:36:36 -119.613662 0.6500 BFGS: 25 17:36:36 -119.728067 0.2286 BFGS: 26 17:36:36 -119.746082 0.1954 BFGS: 27 17:36:36 -119.768269 0.1012 BFGS: 28 17:36:36 -119.771135 0.0930 BFGS: 29 17:36:36 -119.778103 0.0540 BFGS: 30 17:36:36 -119.779365 0.0502 BFGS: 31 17:36:36 -119.782641 0.0625 BFGS: 32 17:36:36 -119.784110 0.0562 BFGS: 33 17:36:36 -119.785779 0.0574 BFGS: 34 17:36:36 -119.787253 0.0679 BFGS: 35 17:36:36 -119.788833 0.0747 BFGS: 36 17:36:36 -119.789969 0.0733 BFGS: 37 17:36:36 -119.790910 0.0659 BFGS: 38 17:36:36 -119.791898 0.0546 BFGS: 39 17:36:36 -119.793028 0.0394 BFGS: 40 17:36:36 -119.793988 0.0309 BFGS: 41 17:36:36 -119.794554 0.0311 BFGS: 42 17:36:36 -119.794809 0.0207 BFGS: 43 17:36:36 -119.794905 0.0151 BFGS: 44 17:36:36 -119.794937 0.0140 BFGS: 45 17:36:36 -119.794952 0.0129 BFGS: 46 17:36:36 -119.794970 0.0114 BFGS: 47 17:36:36 -119.795002 0.0092 BFGS: 48 17:36:36 -119.795041 0.0086 BFGS: 49 17:36:37 -119.795075 0.0083 BFGS: 50 17:36:37 -119.795097 0.0086 BFGS: 51 17:36:37 -119.795120 0.0076 BFGS: 52 17:36:37 -119.795153 0.0063 BFGS: 53 17:36:37 -119.795190 0.0055 BFGS: 54 17:36:37 -119.795211 0.0028 BFGS: 55 17:36:37 -119.795216 0.0012 BFGS: 56 17:36:37 -119.795216 0.0008 BFGS: 57 17:36:37 -119.795216 0.0005 BFGS: 58 17:36:37 -119.795216 0.0001 BFGS: 59 17:36:37 -119.795216 0.0000 BFGS: 60 17:36:37 -119.795216 0.0000 BFGS: 61 17:36:37 -119.795216 0.0000 BFGS: 62 17:36:37 -119.795216 0.0000 BFGS: 63 17:36:37 -119.795216 0.0000 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