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 16:45:04 -68.237189 1.050638 BFGS: 1 16:45:04 -68.283506 1.014961 BFGS: 2 16:45:04 -68.425178 0.894192 BFGS: 3 16:45:04 -68.547279 0.772719 BFGS: 4 16:45:04 -68.649793 0.651358 BFGS: 5 16:45:04 -68.732823 0.530431 BFGS: 6 16:45:04 -68.796652 0.409795 BFGS: 7 16:45:04 -68.841753 0.289474 BFGS: 8 16:45:05 -68.869002 0.170390 BFGS: 9 16:45:05 -68.880104 0.138425 BFGS: 10 16:45:05 -68.882707 0.128665 BFGS: 11 16:45:05 -68.892196 0.100794 BFGS: 12 16:45:05 -68.893543 0.081878 BFGS: 13 16:45:05 -68.893928 0.062128 BFGS: 14 16:45:05 -68.894036 0.059134 BFGS: 15 16:45:05 -68.894906 0.048645 BFGS: 16 16:45:05 -68.896740 0.072733 BFGS: 17 16:45:05 -68.899428 0.095109 BFGS: 18 16:45:05 -68.902462 0.114775 BFGS: 19 16:45:05 -68.917342 0.089055 BFGS: 20 16:45:06 -68.927984 0.135072 BFGS: 21 16:45:06 -68.938465 0.180008 BFGS: 22 16:45:06 -68.950935 0.187943 BFGS: 23 16:45:06 -68.963678 0.207221 BFGS: 24 16:45:06 -68.977307 0.217901 BFGS: 25 16:45:06 -68.990659 0.228745 BFGS: 26 16:45:06 -69.007024 0.249981 BFGS: 27 16:45:06 -69.024837 0.268513 BFGS: 28 16:45:06 -69.043952 0.286658 BFGS: 29 16:45:06 -69.064304 0.304667 BFGS: 30 16:45:06 -69.085862 0.321989 BFGS: 31 16:45:06 -69.108613 0.338798 BFGS: 32 16:45:07 -69.132526 0.355134 BFGS: 33 16:45:07 -69.157562 0.370945 BFGS: 34 16:45:07 -69.183654 0.385744 BFGS: 35 16:45:07 -69.210747 0.399490 BFGS: 36 16:45:07 -69.238770 0.412143 BFGS: 37 16:45:07 -69.267649 0.423675 BFGS: 38 16:45:07 -69.297310 0.434156 BFGS: 39 16:45:07 -69.327679 0.443524 BFGS: 40 16:45:07 -69.358684 0.451713 BFGS: 41 16:45:07 -69.390254 0.458951 BFGS: 42 16:45:08 -69.422331 0.466049 BFGS: 43 16:45:08 -69.454837 0.472751 BFGS: 44 16:45:08 -69.487750 0.478996 BFGS: 45 16:45:08 -69.521059 0.484858 BFGS: 46 16:45:08 -69.554748 0.490224 BFGS: 47 16:45:08 -69.588808 0.494884 BFGS: 48 16:45:08 -69.623225 0.498564 BFGS: 49 16:45:08 -69.657976 0.500966 BFGS: 50 16:45:08 -69.693028 0.501924 BFGS: 51 16:45:09 -69.728324 0.501301 BFGS: 52 16:45:09 -69.763826 0.499087 BFGS: 53 16:45:09 -69.799402 0.494944 BFGS: 54 16:45:09 -69.834959 0.488794 BFGS: 55 16:45:09 -69.870375 0.480530 BFGS: 56 16:45:09 -69.905519 0.470127 BFGS: 57 16:45:09 -69.940222 0.457547 BFGS: 58 16:45:09 -69.974286 0.442749 BFGS: 59 16:45:09 -70.007508 0.425781 BFGS: 60 16:45:09 -70.039688 0.406756 BFGS: 61 16:45:10 -70.070619 0.385792 BFGS: 62 16:45:10 -70.100102 0.363085 BFGS: 63 16:45:10 -70.127941 0.338862 BFGS: 64 16:45:10 -70.153954 0.313369 BFGS: 65 16:45:10 -70.177990 0.286883 BFGS: 66 16:45:10 -70.199970 0.259950 BFGS: 67 16:45:10 -70.219815 0.232818 BFGS: 68 16:45:10 -70.237505 0.205929 BFGS: 69 16:45:10 -70.253071 0.179843 BFGS: 70 16:45:10 -70.266603 0.155281 BFGS: 71 16:45:11 -70.278170 0.132460 BFGS: 72 16:45:11 -70.287871 0.111559 BFGS: 73 16:45:11 -70.295833 0.092681 BFGS: 74 16:45:11 -70.302199 0.075338 BFGS: 75 16:45:11 -70.307100 0.058742 BFGS: 76 16:45:11 -70.310648 0.043085 BFGS: 77 16:45:11 -70.312961 0.028136 BFGS: 78 16:45:11 -70.314173 0.013567 BFGS: 79 16:45:11 -70.314449 0.002138 BFGS: 80 16:45:12 -70.314452 0.000976 BFGS: 81 16:45:12 -70.314452 0.000777 BFGS: 82 16:45:12 -70.314452 0.000258 BFGS: 83 16:45:12 -70.314452 0.000060 BFGS: 84 16:45:12 -70.314452 0.000009 BFGS: 85 16:45:12 -70.314452 0.000003 BFGS: 86 16:45:12 -70.314452 0.000000 BFGS: 87 16:45:12 -70.314452 0.000000 Minimization converged after 87 steps. Maximum force component: 1.934588215259685e-09 eV/Angstrom Maximum stress component: 3.2018503654187817e-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] [2.43771485e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.29007265e-33 5.00000000e-01] [4.93994538e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.64664846e-53 0.00000000e+00] [5.39573767e-48 7.29007265e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[5.072357535570903, 7.1957423324914095e-37, -1.1118533999752895e-31], [8.98406108354275e-37, 5.072357535570922, -1.1795396728255594e-16], [-6.322881430943463e-32, -1.3537995422592166e-16, 7.052001366108887]]) 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] [ 9.69662673e-10 9.69662673e-10 -1.93458822e-09] [-9.69662673e-10 -9.69662673e-10 -1.93458822e-09] [-9.69662673e-10 9.69662673e-10 -1.93458822e-09] [ 9.69662673e-10 -9.69662673e-10 -1.93458822e-09] [-9.69662673e-10 9.69662673e-10 1.93458822e-09] [ 9.69662673e-10 -9.69662673e-10 1.93458822e-09] [ 9.69662673e-10 9.69662673e-10 1.93458822e-09] [-9.69662673e-10 -9.69662673e-10 1.93458822e-09]] stress = [ 1.22362458e-10 1.22362458e-10 3.20185037e-10 -2.16159964e-26 1.72293228e-34 -1.07333850e-50] energy per atom = -4.394653258057394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0