element(s): ['Co', 'Fe'] AFLOW prototype label: A3B13_tP16_123_abc_defr 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: ['5.8815', '1.0369974', '0.24406433', '0.24609539'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0. 0.5 0. ] [0.24406433 0.24406433 0.24609539]] spacegroup = 123 cell = [[5.8815, 0, 0], [0, 5.8815, 0], [0, 0, 6.0991]] ========================================= Step Time Energy fmax BFGS: 0 16:32:44 -147.741974 5.641829 BFGS: 1 16:32:44 -148.600645 5.312077 BFGS: 2 16:32:44 -149.362571 4.934045 BFGS: 3 16:32:44 -150.044510 4.519186 BFGS: 4 16:32:44 -150.650620 4.073123 BFGS: 5 16:32:45 -151.180647 3.598991 BFGS: 6 16:32:45 -151.632881 3.090170 BFGS: 7 16:32:45 -152.004655 2.552888 BFGS: 8 16:32:45 -152.293956 1.989138 BFGS: 9 16:32:45 -152.499446 1.402722 BFGS: 10 16:32:46 -152.621889 0.806086 BFGS: 11 16:32:46 -152.668551 0.572643 BFGS: 12 16:32:46 -152.676177 0.684352 BFGS: 13 16:32:46 -152.714300 1.058754 BFGS: 14 16:32:46 -152.756156 1.375742 BFGS: 15 16:32:46 -152.799026 1.671664 BFGS: 16 16:32:46 -152.840986 1.979096 BFGS: 17 16:32:46 -152.880277 2.295524 BFGS: 18 16:32:46 -152.915672 2.625778 BFGS: 19 16:32:47 -152.947246 2.962960 BFGS: 20 16:32:47 -152.977197 3.294090 BFGS: 21 16:32:47 -153.005961 3.618953 BFGS: 22 16:32:47 -153.033680 3.938153 BFGS: 23 16:32:47 -153.060567 4.252553 BFGS: 24 16:32:48 -153.086783 4.559762 BFGS: 25 16:32:48 -153.111979 4.863090 BFGS: 26 16:32:48 -153.136950 5.155842 BFGS: 27 16:32:48 -153.161032 5.445184 BFGS: 28 16:32:48 -153.184433 5.729755 BFGS: 29 16:32:49 -153.207201 6.008793 BFGS: 30 16:32:49 -153.229091 6.280922 BFGS: 31 16:32:49 -153.249958 6.545892 BFGS: 32 16:32:49 -153.269516 6.801874 BFGS: 33 16:32:49 -153.287592 7.050230 BFGS: 34 16:32:49 -153.303862 7.290878 BFGS: 35 16:32:49 -153.318181 7.522833 BFGS: 36 16:32:49 -153.329782 7.748201 BFGS: 37 16:32:49 -153.338637 7.965248 BFGS: 38 16:32:49 -153.343432 8.129287 BFGS: 39 16:32:49 -153.345038 8.220409 BFGS: 40 16:32:50 -153.345612 8.270557 BFGS: 41 16:32:50 -153.345902 8.317035 BFGS: 42 16:32:50 -153.345996 8.341250 BFGS: 43 16:32:50 -153.346010 8.348296 BFGS: 44 16:32:50 -153.346014 8.354471 BFGS: 45 16:32:50 -153.346014 8.354032 BFGS: 46 16:32:50 -153.346015 8.353493 BFGS: 47 16:32:50 -153.346018 8.352175 BFGS: 48 16:32:50 -153.346024 8.350319 BFGS: 49 16:32:51 -153.346043 8.347129 BFGS: 50 16:32:51 -153.346091 8.342051 BFGS: 51 16:32:51 -153.346217 8.333698 BFGS: 52 16:32:51 -153.346547 8.320051 BFGS: 53 16:32:51 -153.347430 8.297685 BFGS: 54 16:32:51 -153.349802 8.238982 BFGS: 55 16:32:51 -153.354637 8.160834 BFGS: 56 16:32:52 -153.368749 8.056800 BFGS: 57 16:32:52 -153.410502 7.850490 BFGS: 58 16:32:52 -153.511166 7.505079 BFGS: 59 16:32:52 -153.764230 6.899449 BFGS: 60 16:32:52 -153.987547 6.579865 BFGS: 61 16:32:52 -154.167108 6.412781 BFGS: 62 16:32:52 -154.335072 6.295947 BFGS: 63 16:32:53 -154.499921 6.199769 BFGS: 64 16:32:53 -154.665005 6.111989 BFGS: 65 16:32:53 -154.831944 6.031794 BFGS: 66 16:32:53 -154.998341 5.949808 BFGS: 67 16:32:53 -155.170893 5.858630 BFGS: 68 16:32:53 -155.341654 5.770096 BFGS: 69 16:32:53 -155.515881 5.685037 BFGS: 70 16:32:54 -155.676617 5.609287 BFGS: 71 16:32:54 -155.855963 5.501495 BFGS: 72 16:32:54 -156.036212 5.386974 BFGS: 73 16:32:54 -156.219518 5.261594 BFGS: 74 16:32:54 -156.400132 5.133301 BFGS: 75 16:32:55 -156.585623 4.988823 BFGS: 76 16:32:55 -156.767961 4.845253 BFGS: 77 16:32:55 -156.946505 4.703427 BFGS: 78 16:32:55 -157.120749 4.547798 BFGS: 79 16:32:55 -157.299377 4.373123 BFGS: 80 16:32:55 -157.470652 4.209145 BFGS: 81 16:32:55 -157.635107 4.034549 BFGS: 82 16:32:56 -157.801440 3.842363 BFGS: 83 16:32:56 -157.958116 3.653370 BFGS: 84 16:32:56 -158.111445 3.454826 BFGS: 85 16:32:56 -158.256450 3.256113 BFGS: 86 16:32:56 -158.395764 3.051154 BFGS: 87 16:32:56 -158.526670 2.845341 BFGS: 88 16:32:56 -158.650487 2.635077 BFGS: 89 16:32:56 -158.765432 2.424171 BFGS: 90 16:32:57 -158.872309 2.209987 BFGS: 91 16:32:57 -158.969777 1.995732 BFGS: 92 16:32:57 -159.058445 1.779011 BFGS: 93 16:32:57 -159.137194 1.562989 BFGS: 94 16:32:57 -159.206598 1.344977 BFGS: 95 16:32:57 -159.265644 1.128545 BFGS: 96 16:32:57 -159.314378 0.913827 BFGS: 97 16:32:58 -159.352812 0.701290 BFGS: 98 16:32:58 -159.381758 0.482150 BFGS: 99 16:32:58 -159.399288 0.279084 BFGS: 100 16:32:58 -159.407402 0.058455 BFGS: 101 16:32:58 -159.407702 0.024997 BFGS: 102 16:32:58 -159.407716 0.032002 BFGS: 103 16:32:58 -159.407736 0.022831 BFGS: 104 16:32:59 -159.407748 0.012256 BFGS: 105 16:32:59 -159.407756 0.003650 BFGS: 106 16:32:59 -159.407757 0.000799 BFGS: 107 16:32:59 -159.407757 0.000103 BFGS: 108 16:32:59 -159.407757 0.000007 BFGS: 109 16:32:59 -159.407757 0.000000 BFGS: 110 16:33:00 -159.407757 0.000000 BFGS: 111 16:33:00 -159.407757 0.000000 Minimization converged after 111 steps. Maximum force component: 2.9690972670091776e-09 eV/Angstrom Maximum stress component: 1.9001202591780877e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.59380733e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.72440010e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.18017984e-51 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.93750533e-49] [2.49148027e-01 2.49148027e-01 2.48621589e-01] [7.50851973e-01 7.50851973e-01 2.48621589e-01] [7.50851973e-01 2.49148027e-01 2.48621589e-01] [2.49148027e-01 7.50851973e-01 2.48621589e-01] [7.50851973e-01 2.49148027e-01 7.51378411e-01] [2.49148027e-01 7.50851973e-01 7.51378411e-01] [2.49148027e-01 2.49148027e-01 7.51378411e-01] [7.50851973e-01 7.50851973e-01 7.51378411e-01]] cellpar = Cell([[5.095596783766459, -1.5770656521242615e-35, -2.9637723386513867e-33], [-8.028280479612119e-36, 5.095596783766461, -6.56200288030472e-17], [9.665706984842648e-32, -6.399135799048448e-17, 7.202391075089291]]) 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] [ 2.96909727e-09 2.96909727e-09 3.54157155e-10] [-2.96909727e-09 -2.96909727e-09 3.54157155e-10] [-2.96909727e-09 2.96909727e-09 3.54157155e-10] [ 2.96909727e-09 -2.96909727e-09 3.54157155e-10] [-2.96909727e-09 2.96909727e-09 -3.54157155e-10] [ 2.96909727e-09 -2.96909727e-09 -3.54157155e-10] [ 2.96909727e-09 2.96909727e-09 -3.54157155e-10] [-2.96909727e-09 -2.96909727e-09 -3.54157155e-10]] stress = [ 1.64580697e-12 1.64580697e-12 1.90012026e-11 1.72980290e-28 -1.34341037e-33 -1.00331354e-50] energy per atom = -9.962984795871494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0