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 17:00:13 -147.741974 5.6418 BFGS: 1 17:00:14 -148.600645 5.3121 BFGS: 2 17:00:14 -149.362571 4.9340 BFGS: 3 17:00:14 -150.044510 4.5192 BFGS: 4 17:00:14 -150.650620 4.0731 BFGS: 5 17:00:14 -151.180647 3.5990 BFGS: 6 17:00:14 -151.632881 3.0902 BFGS: 7 17:00:14 -152.004655 2.5529 BFGS: 8 17:00:15 -152.293956 1.9891 BFGS: 9 17:00:15 -152.499446 1.4027 BFGS: 10 17:00:15 -152.621889 0.8061 BFGS: 11 17:00:15 -152.668551 0.5726 BFGS: 12 17:00:15 -152.676177 0.6844 BFGS: 13 17:00:15 -152.714300 1.0588 BFGS: 14 17:00:15 -152.756156 1.3757 BFGS: 15 17:00:16 -152.799026 1.6717 BFGS: 16 17:00:16 -152.840986 1.9791 BFGS: 17 17:00:16 -152.880277 2.2955 BFGS: 18 17:00:16 -152.915672 2.6258 BFGS: 19 17:00:16 -152.947246 2.9630 BFGS: 20 17:00:17 -152.977197 3.2941 BFGS: 21 17:00:17 -153.005961 3.6190 BFGS: 22 17:00:17 -153.033680 3.9382 BFGS: 23 17:00:17 -153.060567 4.2526 BFGS: 24 17:00:17 -153.086783 4.5598 BFGS: 25 17:00:17 -153.111979 4.8631 BFGS: 26 17:00:17 -153.136950 5.1558 BFGS: 27 17:00:18 -153.161032 5.4452 BFGS: 28 17:00:18 -153.184433 5.7298 BFGS: 29 17:00:19 -153.207201 6.0088 BFGS: 30 17:00:20 -153.229091 6.2809 BFGS: 31 17:00:20 -153.249958 6.5459 BFGS: 32 17:00:21 -153.269516 6.8019 BFGS: 33 17:00:21 -153.287592 7.0502 BFGS: 34 17:00:22 -153.303862 7.2909 BFGS: 35 17:00:22 -153.318181 7.5228 BFGS: 36 17:00:22 -153.329782 7.7482 BFGS: 37 17:00:22 -153.338637 7.9652 BFGS: 38 17:00:22 -153.343432 8.1293 BFGS: 39 17:00:22 -153.345038 8.2204 BFGS: 40 17:00:22 -153.345612 8.2706 BFGS: 41 17:00:23 -153.345902 8.3170 BFGS: 42 17:00:23 -153.345996 8.3413 BFGS: 43 17:00:23 -153.346010 8.3483 BFGS: 44 17:00:24 -153.346014 8.3545 BFGS: 45 17:00:24 -153.346014 8.3540 BFGS: 46 17:00:24 -153.346015 8.3535 BFGS: 47 17:00:24 -153.346018 8.3522 BFGS: 48 17:00:24 -153.346024 8.3503 BFGS: 49 17:00:25 -153.346043 8.3471 BFGS: 50 17:00:25 -153.346091 8.3421 BFGS: 51 17:00:25 -153.346217 8.3337 BFGS: 52 17:00:26 -153.346547 8.3201 BFGS: 53 17:00:26 -153.347430 8.2977 BFGS: 54 17:00:26 -153.349802 8.2390 BFGS: 55 17:00:27 -153.354637 8.1608 BFGS: 56 17:00:27 -153.368749 8.0568 BFGS: 57 17:00:27 -153.410503 7.8505 BFGS: 58 17:00:28 -153.511167 7.5051 BFGS: 59 17:00:28 -153.764232 6.8994 BFGS: 60 17:00:28 -153.987548 6.5799 BFGS: 61 17:00:29 -154.167109 6.4128 BFGS: 62 17:00:30 -154.335073 6.2959 BFGS: 63 17:00:30 -154.499922 6.1998 BFGS: 64 17:00:30 -154.665006 6.1120 BFGS: 65 17:00:31 -154.831945 6.0318 BFGS: 66 17:00:31 -154.998342 5.9498 BFGS: 67 17:00:31 -155.170894 5.8586 BFGS: 68 17:00:32 -155.341655 5.7701 BFGS: 69 17:00:32 -155.515883 5.6850 BFGS: 70 17:00:33 -155.676618 5.6093 BFGS: 71 17:00:34 -155.855965 5.5015 BFGS: 72 17:00:35 -156.036213 5.3870 BFGS: 73 17:00:35 -156.219520 5.2616 BFGS: 74 17:00:36 -156.400134 5.1333 BFGS: 75 17:00:37 -156.585625 4.9888 BFGS: 76 17:00:38 -156.767963 4.8453 BFGS: 77 17:00:39 -156.946507 4.7034 BFGS: 78 17:00:40 -157.120751 4.5478 BFGS: 79 17:00:41 -157.299379 4.3731 BFGS: 80 17:00:42 -157.470654 4.2091 BFGS: 81 17:00:43 -157.635110 4.0345 BFGS: 82 17:00:43 -157.801442 3.8424 BFGS: 83 17:00:44 -157.958118 3.6534 BFGS: 84 17:00:44 -158.111447 3.4548 BFGS: 85 17:00:45 -158.256452 3.2561 BFGS: 86 17:00:45 -158.395766 3.0512 BFGS: 87 17:00:46 -158.526672 2.8453 BFGS: 88 17:00:46 -158.650489 2.6351 BFGS: 89 17:00:47 -158.765434 2.4242 BFGS: 90 17:00:48 -158.872311 2.2100 BFGS: 91 17:00:49 -158.969779 1.9957 BFGS: 92 17:00:49 -159.058446 1.7790 BFGS: 93 17:00:49 -159.137196 1.5630 BFGS: 94 17:00:50 -159.206599 1.3450 BFGS: 95 17:00:51 -159.265645 1.1285 BFGS: 96 17:00:51 -159.314378 0.9138 BFGS: 97 17:00:52 -159.352813 0.7013 BFGS: 98 17:00:53 -159.381758 0.4821 BFGS: 99 17:00:54 -159.399288 0.2791 BFGS: 100 17:00:54 -159.407402 0.0585 BFGS: 101 17:00:55 -159.407702 0.0250 BFGS: 102 17:00:56 -159.407716 0.0320 BFGS: 103 17:00:56 -159.407736 0.0228 BFGS: 104 17:00:57 -159.407748 0.0123 BFGS: 105 17:00:57 -159.407756 0.0037 BFGS: 106 17:00:58 -159.407757 0.0008 BFGS: 107 17:00:58 -159.407757 0.0001 BFGS: 108 17:00:59 -159.407757 0.0000 BFGS: 109 17:01:00 -159.407757 0.0000 BFGS: 110 17:01:00 -159.407757 0.0000 BFGS: 111 17:01:01 -159.407757 0.0000 Minimization converged after 111 steps. Maximum force component: 2.969090588410195e-09 eV/Angstrom Maximum stress component: 1.8991829506392584e-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] [5.37112958e-48 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.27842348e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.24524373e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.09809749e-51 0.00000000e+00] [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([[5.095596783766454, -3.484690372369689e-35, 2.364587000839824e-31], [-4.2428345847618775e-35, 5.095596783766465, -5.4709072504424e-17], [-6.433283423715402e-32, -1.9404034431675495e-17, 7.202391075089285]]) 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] [ 2.96909059e-09 2.96909059e-09 3.54294644e-10] [-2.96909059e-09 -2.96909059e-09 3.54294644e-10] [-2.96909059e-09 2.96909059e-09 3.54294644e-10] [ 2.96909059e-09 -2.96909059e-09 3.54294644e-10] [-2.96909059e-09 2.96909059e-09 -3.54294644e-10] [ 2.96909059e-09 -2.96909059e-09 -3.54294644e-10] [ 2.96909059e-09 2.96909059e-09 -3.54294644e-10] [-2.96909059e-09 -2.96909059e-09 -3.54294644e-10]] stress = [ 1.63894165e-12 1.63894165e-12 1.89918295e-11 5.90736202e-27 -3.24272050e-43 -1.01771070e-58] 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