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: Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_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 15:17:28 -115.473698 1.2788 BFGS: 1 15:17:28 -115.594929 1.2661 BFGS: 2 15:17:28 -115.841291 1.2167 BFGS: 3 15:17:28 -116.015382 1.1540 BFGS: 4 15:17:28 -116.150256 1.0873 BFGS: 5 15:17:28 -116.268051 1.0161 BFGS: 6 15:17:28 -116.380144 0.9474 BFGS: 7 15:17:29 -116.491434 0.8796 BFGS: 8 15:17:29 -116.603840 0.8070 BFGS: 9 15:17:29 -116.718716 0.7490 BFGS: 10 15:17:29 -116.832295 0.7179 BFGS: 11 15:17:29 -116.944680 0.6989 BFGS: 12 15:17:29 -117.053412 0.6664 BFGS: 13 15:17:29 -117.157251 0.6348 BFGS: 14 15:17:29 -117.255266 0.5571 BFGS: 15 15:17:29 -117.342865 0.4957 BFGS: 16 15:17:29 -117.419784 0.4349 BFGS: 17 15:17:29 -117.484986 0.3530 BFGS: 18 15:17:29 -117.536524 0.2691 BFGS: 19 15:17:29 -117.574181 0.1827 BFGS: 20 15:17:29 -117.596762 0.1005 BFGS: 21 15:17:29 -117.603369 0.1572 BFGS: 22 15:17:29 -117.605846 0.1630 BFGS: 23 15:17:29 -117.621950 0.1448 BFGS: 24 15:17:29 -117.634480 0.2116 BFGS: 25 15:17:29 -117.649435 0.2604 BFGS: 26 15:17:29 -117.669744 0.2767 BFGS: 27 15:17:29 -117.693779 0.2537 BFGS: 28 15:17:29 -117.719857 0.1889 BFGS: 29 15:17:29 -117.734259 0.1513 BFGS: 30 15:17:29 -117.741180 0.1013 BFGS: 31 15:17:29 -117.743651 0.0531 BFGS: 32 15:17:29 -117.744818 0.0442 BFGS: 33 15:17:29 -117.745555 0.0534 BFGS: 34 15:17:29 -117.746006 0.0605 BFGS: 35 15:17:29 -117.737517 0.1252 BFGS: 36 15:17:29 -117.746625 0.0716 BFGS: 37 15:17:29 -117.746998 0.0609 BFGS: 38 15:17:29 -117.746538 0.0443 BFGS: 39 15:17:29 -117.746897 0.0453 BFGS: 40 15:17:29 -117.747544 0.0383 BFGS: 41 15:17:29 -117.747758 0.0375 BFGS: 42 15:17:29 -117.748449 0.0294 BFGS: 43 15:17:29 -117.748874 0.0264 BFGS: 44 15:17:29 -117.749753 0.0177 BFGS: 45 15:17:29 -117.749998 0.0165 BFGS: 46 15:17:29 -117.749274 0.0350 BFGS: 47 15:17:29 -117.750043 0.0223 BFGS: 48 15:17:29 -117.750159 0.0151 BFGS: 49 15:17:29 -117.750198 0.0151 BFGS: 50 15:17:29 -117.750241 0.0089 BFGS: 51 15:17:29 -117.750262 0.0028 BFGS: 52 15:17:30 -117.750264 0.0013 BFGS: 53 15:17:30 -117.750265 0.0006 BFGS: 54 15:17:30 -117.750265 0.0002 BFGS: 55 15:17:30 -117.750265 0.0001 BFGS: 56 15:17:30 -117.750265 0.0001 BFGS: 57 15:17:30 -117.750265 0.0000 BFGS: 58 15:17:30 -117.750265 0.0000 BFGS: 59 15:17:30 -117.750265 0.0000 BFGS: 60 15:17:30 -117.750265 0.0000 BFGS: 61 15:17:30 -117.750265 0.0000 BFGS: 62 15:17:30 -117.750265 0.0000 BFGS: 63 15:17:30 -117.750265 0.0000 BFGS: 64 15:17:30 -117.750265 0.0000 BFGS: 65 15:17:30 -117.750265 0.0000 Minimization converged after 65 steps. Maximum force component: 5.489154445217915e-09 eV/Angstrom Maximum stress component: 1.7546219294187575e-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 = [[4.02846966e-01 4.02846966e-01 0.00000000e+00] [5.97153034e-01 5.97153034e-01 1.67187446e-32] [9.71530343e-02 9.02846966e-01 5.00000000e-01] [9.02846966e-01 9.71530343e-02 5.00000000e-01] [4.80330182e-01 1.35894726e-01 8.06594657e-33] [5.19669818e-01 8.64105274e-01 0.00000000e+00] [3.64105274e-01 9.80330182e-01 5.00000000e-01] [6.35894726e-01 1.96698176e-02 5.00000000e-01] [1.96698176e-02 6.35894726e-01 5.00000000e-01] [9.80330182e-01 3.64105274e-01 5.00000000e-01] [1.35894726e-01 4.80330182e-01 0.00000000e+00] [8.64105274e-01 5.19669818e-01 7.20914352e-33] [7.59847062e-01 4.05695316e-02 3.09172883e-33] [2.40152938e-01 9.59430468e-01 0.00000000e+00] [4.59430468e-01 2.59847062e-01 5.00000000e-01] [5.40569532e-01 7.40152938e-01 5.00000000e-01] [7.40152938e-01 5.40569532e-01 5.00000000e-01] [2.59847062e-01 4.59430468e-01 5.00000000e-01] [4.05695316e-02 7.59847062e-01 1.30620082e-32] [9.59430468e-01 2.40152938e-01 0.00000000e+00] [2.05996333e-01 2.05996333e-01 2.51365338e-01] [7.94003667e-01 7.94003667e-01 2.51365338e-01] [2.94003667e-01 7.05996333e-01 7.51365338e-01] [7.05996333e-01 2.94003667e-01 7.51365338e-01] [2.94003667e-01 7.05996333e-01 2.48634662e-01] [7.05996333e-01 2.94003667e-01 2.48634662e-01] [2.05996333e-01 2.05996333e-01 7.48634662e-01] [7.94003667e-01 7.94003667e-01 7.48634662e-01]] cellpar = Cell([[8.50552466432087, -1.566351138478051e-36, -1.405003408819697e-31], [-9.385293021608747e-36, 8.505524664320866, 2.8779248922838016e-19], [1.5435865057161867e-32, 2.117694032380462e-19, 4.615033632823573]]) forces = [[ 2.72171638e-09 2.72171638e-09 9.20989640e-29] [-2.72171638e-09 -2.72171638e-09 -9.21060746e-29] [-2.72171638e-09 2.72171638e-09 9.21060746e-29] [ 2.72171638e-09 -2.72171638e-09 -9.20989640e-29] [-1.46423287e-09 -3.06701864e-09 -1.03775483e-28] [ 1.46423287e-09 3.06701864e-09 1.03803925e-28] [ 3.06701864e-09 -1.46423287e-09 -4.95437072e-29] [-3.06701864e-09 1.46423287e-09 4.95437072e-29] [ 1.46423287e-09 -3.06701864e-09 -1.03789704e-28] [-1.46423287e-09 3.06701864e-09 1.03789704e-28] [-3.06701864e-09 -1.46423287e-09 -4.95437072e-29] [ 3.06701864e-09 1.46423287e-09 4.95437072e-29] [-1.95894247e-09 4.58254133e-10 1.55054629e-29] [ 1.95894247e-09 -4.58254133e-10 -1.54770206e-29] [-4.58254133e-10 -1.95894247e-09 -6.62684541e-29] [ 4.58254133e-10 1.95894247e-09 6.62826753e-29] [ 1.95894247e-09 4.58254133e-10 1.54627994e-29] [-1.95894247e-09 -4.58254133e-10 -1.55232394e-29] [ 4.58254133e-10 -1.95894247e-09 -6.62826753e-29] [-4.58254133e-10 1.95894247e-09 6.62826753e-29] [ 1.18800600e-09 1.18800600e-09 -5.48915445e-09] [-1.18800600e-09 -1.18800600e-09 -5.48915445e-09] [-1.18800600e-09 1.18800600e-09 -5.48915445e-09] [ 1.18800600e-09 -1.18800600e-09 -5.48915445e-09] [-1.18800600e-09 1.18800600e-09 5.48915445e-09] [ 1.18800600e-09 -1.18800600e-09 5.48915445e-09] [ 1.18800600e-09 1.18800600e-09 5.48915445e-09] [-1.18800600e-09 -1.18800600e-09 5.48915445e-09]] stress = [-1.75462193e-10 -1.75462193e-10 2.35040096e-11 4.09841593e-26 -6.28021448e-34 5.78454518e-50] energy per atom = -4.1882305081809745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0