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_000 ==== 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 10:53:42 -115.473698 1.278827 BFGS: 1 10:53:42 -115.594929 1.266073 BFGS: 2 10:53:43 -115.841291 1.216662 BFGS: 3 10:53:43 -116.015382 1.154039 BFGS: 4 10:53:43 -116.150256 1.087343 BFGS: 5 10:53:43 -116.268051 1.016129 BFGS: 6 10:53:44 -116.380144 0.947409 BFGS: 7 10:53:44 -116.491434 0.879642 BFGS: 8 10:53:44 -116.603840 0.807008 BFGS: 9 10:53:44 -116.718716 0.749024 BFGS: 10 10:53:45 -116.832295 0.717944 BFGS: 11 10:53:45 -116.944680 0.698918 BFGS: 12 10:53:45 -117.053412 0.666375 BFGS: 13 10:53:46 -117.157251 0.634784 BFGS: 14 10:53:46 -117.255266 0.557121 BFGS: 15 10:53:46 -117.342865 0.495689 BFGS: 16 10:53:46 -117.419784 0.434905 BFGS: 17 10:53:47 -117.484986 0.353026 BFGS: 18 10:53:47 -117.536524 0.269110 BFGS: 19 10:53:47 -117.574181 0.182694 BFGS: 20 10:53:47 -117.596762 0.100496 BFGS: 21 10:53:48 -117.603369 0.157205 BFGS: 22 10:53:48 -117.605846 0.163014 BFGS: 23 10:53:48 -117.621950 0.144828 BFGS: 24 10:53:48 -117.634480 0.211555 BFGS: 25 10:53:49 -117.649435 0.260450 BFGS: 26 10:53:49 -117.669744 0.276723 BFGS: 27 10:53:49 -117.693779 0.253704 BFGS: 28 10:53:50 -117.719857 0.188911 BFGS: 29 10:53:50 -117.734259 0.151336 BFGS: 30 10:53:51 -117.741180 0.101332 BFGS: 31 10:53:51 -117.743651 0.053089 BFGS: 32 10:53:51 -117.744818 0.044227 BFGS: 33 10:53:52 -117.745555 0.053396 BFGS: 34 10:53:52 -117.746006 0.060455 BFGS: 35 10:53:53 -117.737517 0.125195 BFGS: 36 10:53:53 -117.746625 0.071617 BFGS: 37 10:53:54 -117.746998 0.060926 BFGS: 38 10:53:54 -117.746538 0.044257 BFGS: 39 10:53:55 -117.746897 0.045308 BFGS: 40 10:53:55 -117.747544 0.038332 BFGS: 41 10:53:56 -117.747758 0.037490 BFGS: 42 10:53:56 -117.748449 0.029423 BFGS: 43 10:53:57 -117.748874 0.026432 BFGS: 44 10:53:57 -117.749753 0.017727 BFGS: 45 10:53:58 -117.749998 0.016520 BFGS: 46 10:53:58 -117.749274 0.034967 BFGS: 47 10:53:59 -117.750043 0.022304 BFGS: 48 10:54:00 -117.750159 0.015057 BFGS: 49 10:54:00 -117.750198 0.015143 BFGS: 50 10:54:01 -117.750241 0.008940 BFGS: 51 10:54:01 -117.750262 0.002833 BFGS: 52 10:54:02 -117.750264 0.001262 BFGS: 53 10:54:02 -117.750265 0.000640 BFGS: 54 10:54:03 -117.750265 0.000217 BFGS: 55 10:54:04 -117.750265 0.000134 BFGS: 56 10:54:04 -117.750265 0.000056 BFGS: 57 10:54:05 -117.750265 0.000034 BFGS: 58 10:54:05 -117.750265 0.000014 BFGS: 59 10:54:06 -117.750265 0.000008 BFGS: 60 10:54:06 -117.750265 0.000006 BFGS: 61 10:54:07 -117.750265 0.000002 BFGS: 62 10:54:07 -117.750265 0.000000 BFGS: 63 10:54:08 -117.750265 0.000000 BFGS: 64 10:54:08 -117.750265 0.000000 BFGS: 65 10:54:09 -117.750265 0.000000 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