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 18:14:25 -68.237189 1.0506 BFGS: 1 18:14:25 -68.283506 1.0150 BFGS: 2 18:14:25 -68.425178 0.8942 BFGS: 3 18:14:25 -68.547279 0.7727 BFGS: 4 18:14:25 -68.649793 0.6514 BFGS: 5 18:14:25 -68.732823 0.5304 BFGS: 6 18:14:25 -68.796652 0.4098 BFGS: 7 18:14:25 -68.841753 0.2895 BFGS: 8 18:14:25 -68.869002 0.1704 BFGS: 9 18:14:25 -68.880104 0.1384 BFGS: 10 18:14:25 -68.882707 0.1287 BFGS: 11 18:14:25 -68.892196 0.1008 BFGS: 12 18:14:25 -68.893543 0.0819 BFGS: 13 18:14:25 -68.893928 0.0621 BFGS: 14 18:14:25 -68.894036 0.0591 BFGS: 15 18:14:25 -68.894906 0.0486 BFGS: 16 18:14:25 -68.896740 0.0727 BFGS: 17 18:14:25 -68.899428 0.0951 BFGS: 18 18:14:25 -68.902462 0.1148 BFGS: 19 18:14:25 -68.917342 0.0891 BFGS: 20 18:14:25 -68.927984 0.1351 BFGS: 21 18:14:25 -68.938465 0.1800 BFGS: 22 18:14:25 -68.950935 0.1879 BFGS: 23 18:14:25 -68.963678 0.2072 BFGS: 24 18:14:25 -68.977307 0.2179 BFGS: 25 18:14:25 -68.990659 0.2287 BFGS: 26 18:14:25 -69.007024 0.2500 BFGS: 27 18:14:25 -69.024837 0.2685 BFGS: 28 18:14:25 -69.043952 0.2867 BFGS: 29 18:14:25 -69.064304 0.3047 BFGS: 30 18:14:25 -69.085862 0.3220 BFGS: 31 18:14:25 -69.108613 0.3388 BFGS: 32 18:14:25 -69.132526 0.3551 BFGS: 33 18:14:25 -69.157562 0.3709 BFGS: 34 18:14:25 -69.183654 0.3857 BFGS: 35 18:14:25 -69.210747 0.3995 BFGS: 36 18:14:25 -69.238770 0.4121 BFGS: 37 18:14:25 -69.267649 0.4237 BFGS: 38 18:14:25 -69.297310 0.4342 BFGS: 39 18:14:25 -69.327679 0.4435 BFGS: 40 18:14:25 -69.358684 0.4517 BFGS: 41 18:14:25 -69.390254 0.4590 BFGS: 42 18:14:25 -69.422331 0.4660 BFGS: 43 18:14:25 -69.454837 0.4728 BFGS: 44 18:14:25 -69.487750 0.4790 BFGS: 45 18:14:25 -69.521059 0.4849 BFGS: 46 18:14:25 -69.554748 0.4902 BFGS: 47 18:14:25 -69.588808 0.4949 BFGS: 48 18:14:25 -69.623225 0.4986 BFGS: 49 18:14:25 -69.657976 0.5010 BFGS: 50 18:14:25 -69.693028 0.5019 BFGS: 51 18:14:25 -69.728324 0.5013 BFGS: 52 18:14:25 -69.763826 0.4991 BFGS: 53 18:14:25 -69.799402 0.4949 BFGS: 54 18:14:25 -69.834959 0.4888 BFGS: 55 18:14:25 -69.870375 0.4805 BFGS: 56 18:14:25 -69.905519 0.4701 BFGS: 57 18:14:25 -69.940222 0.4575 BFGS: 58 18:14:25 -69.974286 0.4427 BFGS: 59 18:14:25 -70.007508 0.4258 BFGS: 60 18:14:25 -70.039688 0.4068 BFGS: 61 18:14:25 -70.070619 0.3858 BFGS: 62 18:14:25 -70.100102 0.3631 BFGS: 63 18:14:25 -70.127941 0.3389 BFGS: 64 18:14:25 -70.153954 0.3134 BFGS: 65 18:14:25 -70.177990 0.2869 BFGS: 66 18:14:25 -70.199970 0.2600 BFGS: 67 18:14:25 -70.219815 0.2328 BFGS: 68 18:14:25 -70.237505 0.2059 BFGS: 69 18:14:25 -70.253071 0.1798 BFGS: 70 18:14:25 -70.266603 0.1553 BFGS: 71 18:14:25 -70.278170 0.1325 BFGS: 72 18:14:25 -70.287871 0.1116 BFGS: 73 18:14:25 -70.295833 0.0927 BFGS: 74 18:14:25 -70.302199 0.0753 BFGS: 75 18:14:25 -70.307100 0.0587 BFGS: 76 18:14:25 -70.310648 0.0431 BFGS: 77 18:14:26 -70.312961 0.0281 BFGS: 78 18:14:26 -70.314173 0.0136 BFGS: 79 18:14:26 -70.314449 0.0021 BFGS: 80 18:14:26 -70.314452 0.0010 BFGS: 81 18:14:26 -70.314452 0.0008 BFGS: 82 18:14:26 -70.314452 0.0003 BFGS: 83 18:14:26 -70.314452 0.0001 BFGS: 84 18:14:26 -70.314452 0.0000 BFGS: 85 18:14:26 -70.314452 0.0000 BFGS: 86 18:14:26 -70.314452 0.0000 BFGS: 87 18:14:26 -70.314452 0.0000 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