element(s): ['Co', 'Fe'] AFLOW prototype label: A5B11_tP16_123_aef_bcdr Parameter names: ['a', 'c/a', 'x7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8237', '1.0293284', '0.24731855', '0.24663768'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0.24731855 0.24731855 0.24663768]] spacegroup = 123 cell = [[5.8237, 0, 0], [0, 5.8237, 0], [0, 0, 5.9945]] ========================================= Step Time Energy fmax BFGS: 0 15:54:05 -68.237189 1.050638 BFGS: 1 15:54:05 -68.283506 1.014961 BFGS: 2 15:54:05 -68.425178 0.894192 BFGS: 3 15:54:05 -68.547279 0.772719 BFGS: 4 15:54:05 -68.649793 0.651358 BFGS: 5 15:54:05 -68.732823 0.530431 BFGS: 6 15:54:05 -68.796652 0.409795 BFGS: 7 15:54:05 -68.841753 0.289474 BFGS: 8 15:54:05 -68.869002 0.170390 BFGS: 9 15:54:05 -68.880104 0.138425 BFGS: 10 15:54:05 -68.882707 0.128665 BFGS: 11 15:54:05 -68.892196 0.100794 BFGS: 12 15:54:05 -68.893543 0.081878 BFGS: 13 15:54:05 -68.893928 0.062128 BFGS: 14 15:54:05 -68.894036 0.059134 BFGS: 15 15:54:05 -68.894906 0.048645 BFGS: 16 15:54:05 -68.896740 0.072733 BFGS: 17 15:54:05 -68.899428 0.095109 BFGS: 18 15:54:05 -68.902462 0.114775 BFGS: 19 15:54:05 -68.917342 0.089055 BFGS: 20 15:54:05 -68.927984 0.135072 BFGS: 21 15:54:05 -68.938465 0.180008 BFGS: 22 15:54:05 -68.950935 0.187943 BFGS: 23 15:54:05 -68.963678 0.207221 BFGS: 24 15:54:05 -68.977307 0.217901 BFGS: 25 15:54:05 -68.990659 0.228745 BFGS: 26 15:54:05 -69.007024 0.249981 BFGS: 27 15:54:05 -69.024837 0.268513 BFGS: 28 15:54:05 -69.043952 0.286658 BFGS: 29 15:54:05 -69.064304 0.304667 BFGS: 30 15:54:05 -69.085862 0.321989 BFGS: 31 15:54:05 -69.108613 0.338798 BFGS: 32 15:54:05 -69.132526 0.355134 BFGS: 33 15:54:05 -69.157562 0.370945 BFGS: 34 15:54:05 -69.183654 0.385744 BFGS: 35 15:54:05 -69.210747 0.399490 BFGS: 36 15:54:05 -69.238770 0.412143 BFGS: 37 15:54:05 -69.267649 0.423675 BFGS: 38 15:54:05 -69.297310 0.434156 BFGS: 39 15:54:05 -69.327679 0.443524 BFGS: 40 15:54:05 -69.358684 0.451712 BFGS: 41 15:54:05 -69.390254 0.458951 BFGS: 42 15:54:05 -69.422331 0.466049 BFGS: 43 15:54:05 -69.454837 0.472751 BFGS: 44 15:54:05 -69.487750 0.478996 BFGS: 45 15:54:05 -69.521059 0.484858 BFGS: 46 15:54:05 -69.554748 0.490224 BFGS: 47 15:54:05 -69.588808 0.494884 BFGS: 48 15:54:05 -69.623225 0.498564 BFGS: 49 15:54:05 -69.657976 0.500966 BFGS: 50 15:54:05 -69.693028 0.501924 BFGS: 51 15:54:05 -69.728324 0.501301 BFGS: 52 15:54:05 -69.763826 0.499087 BFGS: 53 15:54:05 -69.799402 0.494944 BFGS: 54 15:54:05 -69.834959 0.488794 BFGS: 55 15:54:05 -69.870375 0.480530 BFGS: 56 15:54:05 -69.905519 0.470127 BFGS: 57 15:54:05 -69.940222 0.457547 BFGS: 58 15:54:05 -69.974286 0.442749 BFGS: 59 15:54:05 -70.007508 0.425781 BFGS: 60 15:54:05 -70.039688 0.406756 BFGS: 61 15:54:05 -70.070619 0.385792 BFGS: 62 15:54:05 -70.100102 0.363085 BFGS: 63 15:54:05 -70.127941 0.338862 BFGS: 64 15:54:05 -70.153954 0.313369 BFGS: 65 15:54:05 -70.177990 0.286883 BFGS: 66 15:54:05 -70.199970 0.259950 BFGS: 67 15:54:06 -70.219815 0.232818 BFGS: 68 15:54:06 -70.237505 0.205929 BFGS: 69 15:54:06 -70.253071 0.179843 BFGS: 70 15:54:06 -70.266603 0.155281 BFGS: 71 15:54:06 -70.278170 0.132460 BFGS: 72 15:54:06 -70.287871 0.111559 BFGS: 73 15:54:06 -70.295833 0.092681 BFGS: 74 15:54:06 -70.302199 0.075338 BFGS: 75 15:54:06 -70.307100 0.058742 BFGS: 76 15:54:06 -70.310648 0.043085 BFGS: 77 15:54:06 -70.312961 0.028136 BFGS: 78 15:54:06 -70.314173 0.013567 BFGS: 79 15:54:06 -70.314449 0.002138 BFGS: 80 15:54:06 -70.314452 0.000976 BFGS: 81 15:54:06 -70.314452 0.000777 BFGS: 82 15:54:06 -70.314452 0.000258 BFGS: 83 15:54:06 -70.314452 0.000060 BFGS: 84 15:54:06 -70.314452 0.000009 BFGS: 85 15:54:06 -70.314452 0.000003 BFGS: 86 15:54:06 -70.314452 0.000000 BFGS: 87 15:54:06 -70.314452 0.000000 Minimization converged after 87 steps. Maximum force component: 1.9346801098261544e-09 eV/Angstrom Maximum stress component: 3.2017739792916355e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.95857172e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.29329692e-53 5.00000000e-01 3.93269793e-33] [5.00000000e-01 3.29329692e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.49573150e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50007983e-01 2.50007983e-01 2.49806707e-01] [7.49992017e-01 7.49992017e-01 2.49806707e-01] [7.49992017e-01 2.50007983e-01 2.49806707e-01] [2.50007983e-01 7.49992017e-01 2.49806707e-01] [7.49992017e-01 2.50007983e-01 7.50193293e-01] [2.50007983e-01 7.49992017e-01 7.50193293e-01] [2.50007983e-01 2.50007983e-01 7.50193293e-01] [7.49992017e-01 7.49992017e-01 7.50193293e-01]] cellpar = Cell([[5.072357535570916, 4.907600852420693e-37, 7.412992298125063e-32], [-4.59759901968677e-37, 5.07235753557094, -5.2527517792129076e-17], [2.625136451145714e-32, -5.737303590154194e-17, 7.052001366108834]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.69502820e-10 9.69502820e-10 -1.93468011e-09] [-9.69502820e-10 -9.69502820e-10 -1.93468011e-09] [-9.69502820e-10 9.69502820e-10 -1.93468011e-09] [ 9.69502820e-10 -9.69502820e-10 -1.93468011e-09] [-9.69502820e-10 9.69502820e-10 1.93468011e-09] [ 9.69502820e-10 -9.69502820e-10 1.93468011e-09] [ 9.69502820e-10 9.69502820e-10 1.93468011e-09] [-9.69502820e-10 -9.69502820e-10 1.93468011e-09]] stress = [1.22360037e-10 1.22360037e-10 3.20177398e-10 2.88258252e-25 1.72293234e-34 1.43702564e-49] energy per atom = -4.3946532580573905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0