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 10:58:44 -115.473698 1.278827 BFGS: 1 10:58:45 -115.594929 1.266073 BFGS: 2 10:58:45 -115.841291 1.216662 BFGS: 3 10:58:45 -116.015382 1.154039 BFGS: 4 10:58:46 -116.150256 1.087343 BFGS: 5 10:58:46 -116.268051 1.016129 BFGS: 6 10:58:46 -116.380144 0.947409 BFGS: 7 10:58:47 -116.491434 0.879642 BFGS: 8 10:58:47 -116.603840 0.807008 BFGS: 9 10:58:47 -116.718716 0.749024 BFGS: 10 10:58:47 -116.832295 0.717944 BFGS: 11 10:58:48 -116.944680 0.698918 BFGS: 12 10:58:48 -117.053412 0.666375 BFGS: 13 10:58:48 -117.157251 0.634785 BFGS: 14 10:58:48 -117.255266 0.557121 BFGS: 15 10:58:49 -117.342865 0.495689 BFGS: 16 10:58:49 -117.419784 0.434905 BFGS: 17 10:58:49 -117.484986 0.353026 BFGS: 18 10:58:49 -117.536524 0.269110 BFGS: 19 10:58:50 -117.574181 0.182694 BFGS: 20 10:58:50 -117.596762 0.100496 BFGS: 21 10:58:50 -117.603369 0.157205 BFGS: 22 10:58:51 -117.605846 0.163014 BFGS: 23 10:58:51 -117.621950 0.144828 BFGS: 24 10:58:51 -117.634480 0.211555 BFGS: 25 10:58:51 -117.649435 0.260450 BFGS: 26 10:58:52 -117.669744 0.276723 BFGS: 27 10:58:52 -117.693779 0.253704 BFGS: 28 10:58:52 -117.719857 0.188911 BFGS: 29 10:58:52 -117.734259 0.151335 BFGS: 30 10:58:53 -117.741180 0.101331 BFGS: 31 10:58:53 -117.743651 0.053089 BFGS: 32 10:58:53 -117.744818 0.044227 BFGS: 33 10:58:53 -117.745555 0.053396 BFGS: 34 10:58:53 -117.746006 0.060455 BFGS: 35 10:58:54 -117.737518 0.125194 BFGS: 36 10:58:54 -117.746625 0.071617 BFGS: 37 10:58:54 -117.746998 0.060926 BFGS: 38 10:58:55 -117.746538 0.044257 BFGS: 39 10:58:55 -117.746897 0.045308 BFGS: 40 10:58:55 -117.747544 0.038331 BFGS: 41 10:58:55 -117.747758 0.037490 BFGS: 42 10:58:55 -117.748449 0.029423 BFGS: 43 10:58:55 -117.748874 0.026432 BFGS: 44 10:58:56 -117.749753 0.017728 BFGS: 45 10:58:56 -117.749998 0.016519 BFGS: 46 10:58:56 -117.749247 0.035233 BFGS: 47 10:58:56 -117.750042 0.022329 BFGS: 48 10:58:56 -117.750159 0.014898 BFGS: 49 10:58:57 -117.750198 0.015179 BFGS: 50 10:58:57 -117.750241 0.008961 BFGS: 51 10:58:57 -117.750262 0.002814 BFGS: 52 10:58:57 -117.750264 0.001260 BFGS: 53 10:58:58 -117.750265 0.000642 BFGS: 54 10:58:58 -117.750265 0.000215 BFGS: 55 10:58:58 -117.750265 0.000133 BFGS: 56 10:58:58 -117.750265 0.000055 BFGS: 57 10:58:58 -117.750265 0.000034 BFGS: 58 10:58:59 -117.750265 0.000014 BFGS: 59 10:58:59 -117.750265 0.000008 BFGS: 60 10:58:59 -117.750265 0.000006 BFGS: 61 10:58:59 -117.750265 0.000002 BFGS: 62 10:58:59 -117.750265 0.000000 BFGS: 63 10:59:00 -117.750265 0.000000 BFGS: 64 10:59:00 -117.750265 0.000000 BFGS: 65 10:59:00 -117.750265 0.000000 Minimization converged after 65 steps. Maximum force component: 7.833083485119489e-09 eV/Angstrom Maximum stress component: 1.0916292728469558e-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 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 0.00000000e+00] [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 0.00000000e+00] [7.59847062e-01 4.05695316e-02 8.24200199e-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 0.00000000e+00] [9.59430468e-01 2.40152938e-01 4.00623894e-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([[8.50552466440475, -3.310487732034462e-37, -2.0998560276959443e-31], [1.915087191655222e-36, 8.50552466440475, 2.0365002060923073e-17], [-6.580033564932304e-32, 1.0837129253275551e-17, 4.615033632941801]]) forces = [[ 2.29222527e-09 2.29222527e-09 5.48827854e-27] [-2.29222527e-09 -2.29222527e-09 -5.48833543e-27] [-2.29222527e-09 2.29222527e-09 5.48836387e-27] [ 2.29222527e-09 -2.29222527e-09 -5.48830698e-27] [-1.76853256e-09 -1.99906443e-09 -4.78641269e-27] [ 1.76853256e-09 1.99906443e-09 4.78635580e-27] [ 1.99906443e-09 -1.76853256e-09 -4.23444415e-27] [-1.99906443e-09 1.76853256e-09 4.23444415e-27] [ 1.76853256e-09 -1.99906443e-09 -4.78635580e-27] [-1.76853256e-09 1.99906443e-09 4.78644113e-27] [-1.99906443e-09 -1.76853256e-09 -4.23444415e-27] [ 1.99906443e-09 1.76853256e-09 4.23444415e-27] [-3.23397078e-09 2.37977650e-10 5.69909933e-28] [ 3.23397078e-09 -2.37977650e-10 -5.69909933e-28] [-2.37977650e-10 -3.23397078e-09 -7.74316732e-27] [ 2.37977650e-10 3.23397078e-09 7.74327665e-27] [ 3.23397078e-09 2.37977650e-10 5.69853048e-28] [-3.23397078e-09 -2.37977650e-10 -5.69853048e-28] [ 2.37977650e-10 -3.23397078e-09 -7.74318154e-27] [-2.37977650e-10 3.23397078e-09 7.74318154e-27] [ 1.55963041e-09 1.55963041e-09 -7.83308349e-09] [-1.55963041e-09 -1.55963041e-09 -7.83308349e-09] [-1.55963041e-09 1.55963041e-09 -7.83308349e-09] [ 1.55963041e-09 -1.55963041e-09 -7.83308349e-09] [-1.55963041e-09 1.55963041e-09 7.83308349e-09] [ 1.55963041e-09 -1.55963041e-09 7.83308349e-09] [ 1.55963041e-09 1.55963041e-09 7.83308349e-09] [-1.55963041e-09 -1.55963041e-09 7.83308349e-09]] stress = [-1.09162927e-10 -1.09162927e-10 1.02405339e-10 7.85335376e-27 1.57005360e-34 -9.45798175e-51] 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