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 16:23:20 -147.741974 5.641829 BFGS: 1 16:23:21 -148.600645 5.312077 BFGS: 2 16:23:21 -149.362571 4.934045 BFGS: 3 16:23:21 -150.044510 4.519186 BFGS: 4 16:23:22 -150.650620 4.073123 BFGS: 5 16:23:22 -151.180647 3.598991 BFGS: 6 16:23:23 -151.632881 3.090170 BFGS: 7 16:23:23 -152.004655 2.552888 BFGS: 8 16:23:23 -152.293956 1.989138 BFGS: 9 16:23:24 -152.499446 1.402722 BFGS: 10 16:23:24 -152.621889 0.806086 BFGS: 11 16:23:25 -152.668551 0.572643 BFGS: 12 16:23:25 -152.676177 0.684352 BFGS: 13 16:23:25 -152.714300 1.058754 BFGS: 14 16:23:26 -152.756156 1.375742 BFGS: 15 16:23:26 -152.799026 1.671664 BFGS: 16 16:23:27 -152.840986 1.979096 BFGS: 17 16:23:27 -152.880277 2.295524 BFGS: 18 16:23:28 -152.915672 2.625778 BFGS: 19 16:23:28 -152.947246 2.962960 BFGS: 20 16:23:29 -152.977197 3.294090 BFGS: 21 16:23:29 -153.005961 3.618953 BFGS: 22 16:23:30 -153.033680 3.938153 BFGS: 23 16:23:30 -153.060567 4.252553 BFGS: 24 16:23:31 -153.086783 4.559762 BFGS: 25 16:23:31 -153.111979 4.863090 BFGS: 26 16:23:32 -153.136950 5.155842 BFGS: 27 16:23:32 -153.161032 5.445184 BFGS: 28 16:23:33 -153.184433 5.729755 BFGS: 29 16:23:33 -153.207201 6.008793 BFGS: 30 16:23:34 -153.229091 6.280922 BFGS: 31 16:23:34 -153.249958 6.545892 BFGS: 32 16:23:35 -153.269516 6.801874 BFGS: 33 16:23:35 -153.287592 7.050230 BFGS: 34 16:23:36 -153.303862 7.290878 BFGS: 35 16:23:36 -153.318181 7.522833 BFGS: 36 16:23:37 -153.329782 7.748201 BFGS: 37 16:23:37 -153.338637 7.965248 BFGS: 38 16:23:38 -153.343432 8.129287 BFGS: 39 16:23:38 -153.345038 8.220409 BFGS: 40 16:23:39 -153.345612 8.270557 BFGS: 41 16:23:39 -153.345902 8.317035 BFGS: 42 16:23:40 -153.345996 8.341250 BFGS: 43 16:23:40 -153.346010 8.348296 BFGS: 44 16:23:41 -153.346014 8.354471 BFGS: 45 16:23:41 -153.346014 8.354032 BFGS: 46 16:23:42 -153.346015 8.353493 BFGS: 47 16:23:42 -153.346018 8.352175 BFGS: 48 16:23:43 -153.346024 8.350319 BFGS: 49 16:23:43 -153.346043 8.347129 BFGS: 50 16:23:44 -153.346091 8.342051 BFGS: 51 16:23:44 -153.346217 8.333698 BFGS: 52 16:23:45 -153.346547 8.320051 BFGS: 53 16:23:45 -153.347430 8.297685 BFGS: 54 16:23:46 -153.349802 8.238982 BFGS: 55 16:23:46 -153.354637 8.160834 BFGS: 56 16:23:47 -153.368749 8.056800 BFGS: 57 16:23:47 -153.410503 7.850489 BFGS: 58 16:23:47 -153.511167 7.505077 BFGS: 59 16:23:48 -153.764232 6.899446 BFGS: 60 16:23:48 -153.987548 6.579866 BFGS: 61 16:23:49 -154.167109 6.412782 BFGS: 62 16:23:49 -154.335073 6.295949 BFGS: 63 16:23:50 -154.499922 6.199771 BFGS: 64 16:23:50 -154.665006 6.111990 BFGS: 65 16:23:50 -154.831945 6.031796 BFGS: 66 16:23:51 -154.998342 5.949810 BFGS: 67 16:23:51 -155.170894 5.858631 BFGS: 68 16:23:51 -155.341655 5.770097 BFGS: 69 16:23:52 -155.515883 5.685038 BFGS: 70 16:23:52 -155.676618 5.609288 BFGS: 71 16:23:53 -155.855965 5.501496 BFGS: 72 16:23:53 -156.036213 5.386974 BFGS: 73 16:23:53 -156.219520 5.261594 BFGS: 74 16:23:54 -156.400134 5.133301 BFGS: 75 16:23:54 -156.585625 4.988822 BFGS: 76 16:23:55 -156.767963 4.845252 BFGS: 77 16:23:55 -156.946507 4.703426 BFGS: 78 16:23:56 -157.120751 4.547796 BFGS: 79 16:23:56 -157.299379 4.373121 BFGS: 80 16:23:57 -157.470654 4.209143 BFGS: 81 16:23:57 -157.635110 4.034547 BFGS: 82 16:23:58 -157.801442 3.842361 BFGS: 83 16:23:58 -157.958118 3.653368 BFGS: 84 16:23:59 -158.111447 3.454823 BFGS: 85 16:23:59 -158.256452 3.256110 BFGS: 86 16:24:00 -158.395766 3.051150 BFGS: 87 16:24:00 -158.526672 2.845338 BFGS: 88 16:24:01 -158.650489 2.635073 BFGS: 89 16:24:01 -158.765434 2.424167 BFGS: 90 16:24:02 -158.872311 2.209983 BFGS: 91 16:24:02 -158.969779 1.995728 BFGS: 92 16:24:03 -159.058446 1.779007 BFGS: 93 16:24:03 -159.137196 1.562985 BFGS: 94 16:24:03 -159.206599 1.344973 BFGS: 95 16:24:04 -159.265645 1.128541 BFGS: 96 16:24:04 -159.314378 0.913823 BFGS: 97 16:24:05 -159.352813 0.701286 BFGS: 98 16:24:05 -159.381758 0.482145 BFGS: 99 16:24:06 -159.399288 0.279080 BFGS: 100 16:24:06 -159.407402 0.058450 BFGS: 101 16:24:07 -159.407702 0.024997 BFGS: 102 16:24:07 -159.407716 0.032002 BFGS: 103 16:24:08 -159.407736 0.022831 BFGS: 104 16:24:08 -159.407748 0.012256 BFGS: 105 16:24:09 -159.407756 0.003650 BFGS: 106 16:24:09 -159.407757 0.000799 BFGS: 107 16:24:10 -159.407757 0.000103 BFGS: 108 16:24:10 -159.407757 0.000007 BFGS: 109 16:24:10 -159.407757 0.000000 BFGS: 110 16:24:11 -159.407757 0.000000 BFGS: 111 16:24:11 -159.407757 0.000000 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