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: EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_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 17:49:51 -115.473698 1.278827 BFGS: 1 17:49:52 -115.594929 1.266073 BFGS: 2 17:49:52 -115.841291 1.216662 BFGS: 3 17:49:53 -116.015382 1.154039 BFGS: 4 17:49:53 -116.150256 1.087343 BFGS: 5 17:49:53 -116.268051 1.016129 BFGS: 6 17:49:53 -116.380144 0.947409 BFGS: 7 17:49:54 -116.491434 0.879642 BFGS: 8 17:49:54 -116.603840 0.807008 BFGS: 9 17:49:54 -116.718716 0.749024 BFGS: 10 17:49:55 -116.832295 0.717944 BFGS: 11 17:49:55 -116.944680 0.698918 BFGS: 12 17:49:55 -117.053412 0.666375 BFGS: 13 17:49:56 -117.157251 0.634785 BFGS: 14 17:49:57 -117.255266 0.557121 BFGS: 15 17:49:57 -117.342865 0.495689 BFGS: 16 17:49:57 -117.419784 0.434905 BFGS: 17 17:49:58 -117.484986 0.353026 BFGS: 18 17:49:59 -117.536524 0.269110 BFGS: 19 17:49:59 -117.574181 0.182694 BFGS: 20 17:50:00 -117.596762 0.100496 BFGS: 21 17:50:00 -117.603369 0.157205 BFGS: 22 17:50:00 -117.605846 0.163014 BFGS: 23 17:50:00 -117.621950 0.144828 BFGS: 24 17:50:00 -117.634480 0.211555 BFGS: 25 17:50:00 -117.649435 0.260450 BFGS: 26 17:50:00 -117.669744 0.276723 BFGS: 27 17:50:01 -117.693779 0.253704 BFGS: 28 17:50:01 -117.719857 0.188911 BFGS: 29 17:50:01 -117.734259 0.151335 BFGS: 30 17:50:01 -117.741180 0.101331 BFGS: 31 17:50:02 -117.743651 0.053089 BFGS: 32 17:50:02 -117.744818 0.044227 BFGS: 33 17:50:02 -117.745555 0.053396 BFGS: 34 17:50:02 -117.746006 0.060455 BFGS: 35 17:50:03 -117.737518 0.125194 BFGS: 36 17:50:03 -117.746625 0.071617 BFGS: 37 17:50:04 -117.746998 0.060926 BFGS: 38 17:50:04 -117.746538 0.044257 BFGS: 39 17:50:04 -117.746897 0.045308 BFGS: 40 17:50:04 -117.747544 0.038331 BFGS: 41 17:50:05 -117.747758 0.037490 BFGS: 42 17:50:05 -117.748449 0.029423 BFGS: 43 17:50:06 -117.748874 0.026432 BFGS: 44 17:50:06 -117.749753 0.017728 BFGS: 45 17:50:07 -117.749998 0.016519 BFGS: 46 17:50:07 -117.749247 0.035233 BFGS: 47 17:50:08 -117.750042 0.022329 BFGS: 48 17:50:08 -117.750159 0.014898 BFGS: 49 17:50:08 -117.750198 0.015179 BFGS: 50 17:50:09 -117.750241 0.008961 BFGS: 51 17:50:09 -117.750262 0.002814 BFGS: 52 17:50:09 -117.750264 0.001260 BFGS: 53 17:50:09 -117.750265 0.000642 BFGS: 54 17:50:09 -117.750265 0.000215 BFGS: 55 17:50:09 -117.750265 0.000133 BFGS: 56 17:50:10 -117.750265 0.000055 BFGS: 57 17:50:10 -117.750265 0.000034 BFGS: 58 17:50:11 -117.750265 0.000014 BFGS: 59 17:50:12 -117.750265 0.000008 BFGS: 60 17:50:12 -117.750265 0.000006 BFGS: 61 17:50:13 -117.750265 0.000002 BFGS: 62 17:50:13 -117.750265 0.000000 BFGS: 63 17:50:13 -117.750265 0.000000 BFGS: 64 17:50:14 -117.750265 0.000000 BFGS: 65 17:50:14 -117.750265 0.000000 Minimization converged after 65 steps. Maximum force component: 7.833106666988237e-09 eV/Angstrom Maximum stress component: 1.0916455336504664e-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 6.84399153e-33] [9.71530343e-02 9.02846966e-01 5.00000000e-01] [9.02846966e-01 9.71530343e-02 5.00000000e-01] [4.80330182e-01 1.35894726e-01 1.33541298e-33] [5.19669818e-01 8.64105274e-01 6.67706491e-34] [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 2.33697272e-33] [7.59847062e-01 4.05695316e-02 1.26238258e-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 1.83619285e-33] [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([[8.50552466440475, -1.364828951302648e-35, 4.343848550002827e-32], [-1.245906130207246e-35, 8.505524664404748, -8.567703349123693e-18], [-9.90334043970247e-32, -4.651174493398346e-18, 4.615033632941797]]) forces = [[ 2.29224663e-09 2.29224663e-09 -2.30900385e-27] [-2.29224663e-09 -2.29224663e-09 2.30900385e-27] [-2.29224663e-09 2.29224663e-09 -2.30900385e-27] [ 2.29224663e-09 -2.29224663e-09 2.30900385e-27] [-1.76854077e-09 -1.99907567e-09 2.01368969e-27] [ 1.76854077e-09 1.99907567e-09 -2.01366125e-27] [ 1.99907567e-09 -1.76854077e-09 1.78141260e-27] [-1.99907567e-09 1.76854077e-09 -1.78149793e-27] [ 1.76854077e-09 -1.99907567e-09 2.01367547e-27] [-1.76854077e-09 1.99907567e-09 -2.01368969e-27] [-1.99907567e-09 -1.76854077e-09 1.78149793e-27] [ 1.99907567e-09 1.76854077e-09 -1.78145527e-27] [-3.23398290e-09 2.37976635e-10 -2.39659451e-28] [ 3.23398290e-09 -2.37976635e-10 2.39716336e-28] [-2.37976635e-10 -3.23398290e-09 3.25761523e-27] [ 2.37976635e-10 3.23398290e-09 -3.25766723e-27] [ 3.23398290e-09 2.37976635e-10 -2.39680783e-28] [-3.23398290e-09 -2.37976635e-10 2.39680783e-28] [ 2.37976635e-10 -3.23398290e-09 3.25756768e-27] [-2.37976635e-10 3.23398290e-09 -3.25756768e-27] [ 1.55963472e-09 1.55963472e-09 -7.83310667e-09] [-1.55963472e-09 -1.55963472e-09 -7.83310667e-09] [-1.55963472e-09 1.55963472e-09 -7.83310667e-09] [ 1.55963472e-09 -1.55963472e-09 -7.83310667e-09] [-1.55963472e-09 1.55963472e-09 7.83310667e-09] [ 1.55963472e-09 -1.55963472e-09 7.83310667e-09] [ 1.55963472e-09 1.55963472e-09 7.83310667e-09] [-1.55963472e-09 -1.55963472e-09 7.83310667e-09]] stress = [-1.09164553e-10 -1.09164553e-10 1.02403275e-10 1.71363655e-26 2.35508040e-34 -1.19596723e-50] energy per atom = -4.188230508180951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0