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 16:50:42 -115.473698 1.278827 BFGS: 1 16:50:42 -115.594929 1.266073 BFGS: 2 16:50:42 -115.841291 1.216662 BFGS: 3 16:50:42 -116.015382 1.154039 BFGS: 4 16:50:42 -116.150256 1.087343 BFGS: 5 16:50:42 -116.268051 1.016129 BFGS: 6 16:50:42 -116.380144 0.947409 BFGS: 7 16:50:42 -116.491434 0.879642 BFGS: 8 16:50:42 -116.603840 0.807008 BFGS: 9 16:50:42 -116.718716 0.749024 BFGS: 10 16:50:42 -116.832295 0.717944 BFGS: 11 16:50:42 -116.944680 0.698918 BFGS: 12 16:50:42 -117.053412 0.666375 BFGS: 13 16:50:42 -117.157251 0.634784 BFGS: 14 16:50:42 -117.255266 0.557121 BFGS: 15 16:50:42 -117.342865 0.495689 BFGS: 16 16:50:42 -117.419784 0.434905 BFGS: 17 16:50:42 -117.484986 0.353026 BFGS: 18 16:50:42 -117.536524 0.269110 BFGS: 19 16:50:42 -117.574181 0.182694 BFGS: 20 16:50:42 -117.596762 0.100496 BFGS: 21 16:50:42 -117.603369 0.157205 BFGS: 22 16:50:43 -117.605846 0.163014 BFGS: 23 16:50:43 -117.621950 0.144828 BFGS: 24 16:50:43 -117.634480 0.211555 BFGS: 25 16:50:43 -117.649435 0.260450 BFGS: 26 16:50:43 -117.669744 0.276723 BFGS: 27 16:50:43 -117.693779 0.253704 BFGS: 28 16:50:43 -117.719857 0.188911 BFGS: 29 16:50:43 -117.734259 0.151336 BFGS: 30 16:50:43 -117.741180 0.101332 BFGS: 31 16:50:43 -117.743651 0.053089 BFGS: 32 16:50:43 -117.744818 0.044227 BFGS: 33 16:50:43 -117.745555 0.053396 BFGS: 34 16:50:43 -117.746006 0.060455 BFGS: 35 16:50:43 -117.737517 0.125195 BFGS: 36 16:50:43 -117.746625 0.071617 BFGS: 37 16:50:43 -117.746998 0.060926 BFGS: 38 16:50:43 -117.746538 0.044257 BFGS: 39 16:50:43 -117.746897 0.045308 BFGS: 40 16:50:44 -117.747544 0.038332 BFGS: 41 16:50:44 -117.747758 0.037490 BFGS: 42 16:50:44 -117.748449 0.029423 BFGS: 43 16:50:44 -117.748874 0.026432 BFGS: 44 16:50:44 -117.749753 0.017727 BFGS: 45 16:50:45 -117.749998 0.016520 BFGS: 46 16:50:45 -117.749274 0.034967 BFGS: 47 16:50:45 -117.750043 0.022304 BFGS: 48 16:50:45 -117.750159 0.015057 BFGS: 49 16:50:45 -117.750198 0.015143 BFGS: 50 16:50:45 -117.750241 0.008940 BFGS: 51 16:50:45 -117.750262 0.002833 BFGS: 52 16:50:45 -117.750264 0.001262 BFGS: 53 16:50:45 -117.750265 0.000640 BFGS: 54 16:50:45 -117.750265 0.000217 BFGS: 55 16:50:45 -117.750265 0.000134 BFGS: 56 16:50:45 -117.750265 0.000056 BFGS: 57 16:50:46 -117.750265 0.000034 BFGS: 58 16:50:46 -117.750265 0.000014 BFGS: 59 16:50:46 -117.750265 0.000008 BFGS: 60 16:50:46 -117.750265 0.000006 BFGS: 61 16:50:46 -117.750265 0.000002 BFGS: 62 16:50:46 -117.750265 0.000000 BFGS: 63 16:50:46 -117.750265 0.000000 BFGS: 64 16:50:46 -117.750265 0.000000 BFGS: 65 16:50:46 -117.750265 0.000000 Minimization converged after 65 steps. Maximum force component: 5.489178810276497e-09 eV/Angstrom Maximum stress component: 1.7546542388573607e-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 4.67394543e-33] [5.97153034e-01 5.97153034e-01 0.00000000e+00] [9.71530343e-02 9.02846966e-01 5.00000000e-01] [9.02846966e-01 9.71530343e-02 5.00000000e-01] [4.80330182e-01 1.35894726e-01 8.34633113e-34] [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 4.34009219e-33] [7.59847062e-01 4.05695316e-02 0.00000000e+00] [2.40152938e-01 9.59430468e-01 2.00311947e-33] [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 0.00000000e+00] [9.59430468e-01 2.40152938e-01 1.16848636e-33] [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([[8.505524664320866, 6.558147230207183e-36, 5.167226690075598e-32], [5.3343876487035926e-36, 8.505524664320866, 1.759065520262926e-17], [1.289047736347362e-32, 9.424945733723367e-18, 4.615033632823568]]) forces = [[ 2.72172520e-09 2.72172520e-09 5.62894981e-27] [-2.72172520e-09 -2.72172520e-09 -5.62892137e-27] [-2.72172520e-09 2.72172520e-09 5.62892137e-27] [ 2.72172520e-09 -2.72172520e-09 -5.62893203e-27] [-1.46424441e-09 -3.06704106e-09 -6.34308451e-27] [ 1.46424441e-09 3.06704106e-09 6.34308451e-27] [ 3.06704106e-09 -1.46424441e-09 -3.02826922e-27] [-3.06704106e-09 1.46424441e-09 3.02829766e-27] [ 1.46424441e-09 -3.06704106e-09 -6.34308451e-27] [-1.46424441e-09 3.06704106e-09 6.34309873e-27] [-3.06704106e-09 -1.46424441e-09 -3.02829766e-27] [ 3.06704106e-09 1.46424441e-09 3.02826922e-27] [-1.95895899e-09 4.58271011e-10 9.47827617e-28] [ 1.95895899e-09 -4.58271011e-10 -9.47713848e-28] [-4.58271011e-10 -1.95895899e-09 -4.05141052e-27] [ 4.58271011e-10 1.95895899e-09 4.05143897e-27] [ 1.95895899e-09 4.58271011e-10 9.47856059e-28] [-1.95895899e-09 -4.58271011e-10 -9.47827617e-28] [ 4.58271011e-10 -1.95895899e-09 -4.05143897e-27] [-4.58271011e-10 1.95895899e-09 4.05141052e-27] [ 1.18801942e-09 1.18801942e-09 -5.48917881e-09] [-1.18801942e-09 -1.18801942e-09 -5.48917881e-09] [-1.18801942e-09 1.18801942e-09 -5.48917881e-09] [ 1.18801942e-09 -1.18801942e-09 -5.48917881e-09] [-1.18801942e-09 1.18801942e-09 5.48917881e-09] [ 1.18801942e-09 -1.18801942e-09 5.48917881e-09] [ 1.18801942e-09 1.18801942e-09 5.48917881e-09] [-1.18801942e-09 -1.18801942e-09 5.48917881e-09]] stress = [-1.75465424e-10 -1.75465424e-10 2.35011499e-11 3.30666597e-26 5.09426604e-43 4.84594937e-60] 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