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: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== 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 16:32:35 -26.715885 1.282919 BFGS: 1 16:32:36 -26.790277 1.268970 BFGS: 2 16:32:37 -26.986255 1.227373 BFGS: 3 16:32:38 -27.171868 1.180602 BFGS: 4 16:32:39 -27.346360 1.128420 BFGS: 5 16:32:40 -27.509015 1.070496 BFGS: 6 16:32:41 -27.659183 1.006527 BFGS: 7 16:32:42 -27.796309 0.936277 BFGS: 8 16:32:43 -27.919958 0.859566 BFGS: 9 16:32:44 -28.029835 0.776275 BFGS: 10 16:32:45 -28.125795 0.686376 BFGS: 11 16:32:46 -28.207856 0.589918 BFGS: 12 16:32:47 -28.276165 0.486967 BFGS: 13 16:32:49 -28.330957 0.377657 BFGS: 14 16:32:51 -28.372522 0.283012 BFGS: 15 16:32:54 -28.401180 0.259999 BFGS: 16 16:32:56 -28.417373 0.185093 BFGS: 17 16:32:57 -28.422942 0.169305 BFGS: 18 16:32:59 -28.429209 0.146194 BFGS: 19 16:33:01 -28.429981 0.123863 BFGS: 20 16:33:03 -28.430551 0.108709 BFGS: 21 16:33:05 -28.431968 0.089584 BFGS: 22 16:33:07 -28.435829 0.135144 BFGS: 23 16:33:09 -28.440457 0.169160 BFGS: 24 16:33:09 -28.445768 0.198195 BFGS: 25 16:33:11 -28.451439 0.225331 BFGS: 26 16:33:13 -28.457097 0.252222 BFGS: 27 16:33:15 -28.462729 0.278840 BFGS: 28 16:33:18 -28.468319 0.305177 BFGS: 29 16:33:20 -28.473856 0.331202 BFGS: 30 16:33:23 -28.479338 0.356897 BFGS: 31 16:33:25 -28.484762 0.382265 BFGS: 32 16:33:26 -28.490124 0.407309 BFGS: 33 16:33:28 -28.495420 0.432029 BFGS: 34 16:33:30 -28.500646 0.456425 BFGS: 35 16:33:32 -28.505794 0.480499 BFGS: 36 16:33:33 -28.510860 0.504247 BFGS: 37 16:33:35 -28.515836 0.527670 BFGS: 38 16:33:36 -28.520715 0.550764 BFGS: 39 16:33:37 -28.525490 0.573528 BFGS: 40 16:33:37 -28.530156 0.595959 BFGS: 41 16:33:39 -28.534705 0.618054 BFGS: 42 16:33:40 -28.539133 0.639809 BFGS: 43 16:33:41 -28.543435 0.661222 BFGS: 44 16:33:42 -28.547605 0.682289 BFGS: 45 16:33:44 -28.551643 0.703008 BFGS: 46 16:33:46 -28.555547 0.723373 BFGS: 47 16:33:48 -28.559315 0.743385 BFGS: 48 16:33:49 -28.562948 0.763041 BFGS: 49 16:33:50 -28.566448 0.782341 BFGS: 50 16:33:50 -28.569816 0.801282 BFGS: 51 16:33:51 -28.573056 0.819860 BFGS: 52 16:33:53 -28.576174 0.838072 BFGS: 53 16:33:55 -28.579173 0.855911 BFGS: 54 16:33:57 -28.582059 0.873373 BFGS: 55 16:33:58 -28.584837 0.890451 BFGS: 56 16:34:00 -28.587507 0.907142 BFGS: 57 16:34:02 -28.590070 0.923440 BFGS: 58 16:34:03 -28.592523 0.939342 BFGS: 59 16:34:04 -28.594860 0.954844 BFGS: 60 16:34:05 -28.597075 0.969943 BFGS: 61 16:34:06 -28.599158 0.984635 BFGS: 62 16:34:07 -28.601100 0.998909 BFGS: 63 16:34:08 -28.602892 1.012757 BFGS: 64 16:34:09 -28.604521 1.026166 BFGS: 65 16:34:10 -28.605977 1.039128 BFGS: 66 16:34:11 -28.607247 1.051629 BFGS: 67 16:34:11 -28.608322 1.063644 BFGS: 68 16:34:12 -28.609189 1.075128 BFGS: 69 16:34:13 -28.609838 1.086002 BFGS: 70 16:34:15 -28.610228 1.094538 BFGS: 71 16:34:16 -28.610388 1.098835 BFGS: 72 16:34:17 -28.610473 1.100853 BFGS: 73 16:34:17 -28.610530 1.100517 BFGS: 74 16:34:18 -28.610589 1.097811 BFGS: 75 16:34:19 -28.610619 1.094702 BFGS: 76 16:34:19 -28.610635 1.092150 BFGS: 77 16:34:20 -28.610642 1.090707 BFGS: 78 16:34:20 -28.610645 1.089684 BFGS: 79 16:34:21 -28.610646 1.089331 BFGS: 80 16:34:22 -28.610647 1.088770 BFGS: 81 16:34:22 -28.610648 1.088560 BFGS: 82 16:34:23 -28.610652 1.087809 BFGS: 83 16:34:24 -28.610661 1.086849 BFGS: 84 16:34:25 -28.610686 1.085129 BFGS: 85 16:34:26 -28.610751 1.082421 BFGS: 86 16:34:27 -28.610921 1.077916 BFGS: 87 16:34:27 -28.611363 1.070506 BFGS: 88 16:34:28 -28.612517 1.058096 BFGS: 89 16:34:29 -28.614603 1.044709 BFGS: 90 16:34:29 -28.618128 1.030353 BFGS: 91 16:34:30 -28.623607 1.014790 BFGS: 92 16:34:30 -28.631611 0.997718 BFGS: 93 16:34:31 -28.642854 0.978729 BFGS: 94 16:34:33 -28.658334 0.957230 BFGS: 95 16:34:34 -28.679570 0.932265 BFGS: 96 16:34:35 -28.709133 0.902119 BFGS: 97 16:34:36 -28.752031 0.863200 BFGS: 98 16:34:37 -28.820472 0.805883 BFGS: 99 16:34:38 -28.928124 0.718185 BFGS: 100 16:34:38 -29.011674 0.653523 BFGS: 101 16:34:39 -29.084279 0.603058 BFGS: 102 16:34:40 -29.151537 0.561234 BFGS: 103 16:34:41 -29.209733 0.528350 BFGS: 104 16:34:41 -29.260195 0.501992 BFGS: 105 16:34:42 -29.306062 0.479441 BFGS: 106 16:34:42 -29.348783 0.459325 BFGS: 107 16:34:43 -29.389137 0.440822 BFGS: 108 16:34:45 -29.427581 0.423389 BFGS: 109 16:34:46 -29.464387 0.406640 BFGS: 110 16:34:47 -29.499720 0.390283 BFGS: 111 16:34:48 -29.533677 0.374088 BFGS: 112 16:34:49 -29.566305 0.357868 BFGS: 113 16:34:49 -29.597621 0.341468 BFGS: 114 16:34:50 -29.627615 0.324759 BFGS: 115 16:34:50 -29.656257 0.307631 BFGS: 116 16:34:51 -29.683506 0.289988 BFGS: 117 16:34:51 -29.709305 0.271731 BFGS: 118 16:34:52 -29.733591 0.252795 BFGS: 119 16:34:52 -29.756292 0.233132 BFGS: 120 16:34:53 -29.777330 0.212706 BFGS: 121 16:34:53 -29.796624 0.191496 BFGS: 122 16:34:54 -29.814093 0.173024 BFGS: 123 16:34:54 -29.829655 0.154089 BFGS: 124 16:34:55 -29.843229 0.134136 BFGS: 125 16:34:55 -29.854737 0.113198 BFGS: 126 16:34:57 -29.864110 0.091350 BFGS: 127 16:34:57 -29.871292 0.068727 BFGS: 128 16:34:58 -29.876246 0.045603 BFGS: 129 16:34:59 -29.878969 0.028535 BFGS: 130 16:34:59 -29.879602 0.016087 BFGS: 131 16:35:00 -29.879644 0.013410 BFGS: 132 16:35:00 -29.879737 0.000251 BFGS: 133 16:35:01 -29.879737 0.000102 BFGS: 134 16:35:01 -29.879737 0.000000 BFGS: 135 16:35:02 -29.879737 0.000000 BFGS: 136 16:35:03 -29.879737 0.000000 Minimization converged after 136 steps. Maximum force component: 1.1780133124398098e-10 eV/Angstrom Maximum stress component: 8.563368746516665e-12 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] [4.35947115e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.32162006e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 6.16557938e-48] [2.49713697e-01 2.49713697e-01 2.49561211e-01] [7.50286303e-01 7.50286303e-01 2.49561211e-01] [7.50286303e-01 2.49713697e-01 2.49561211e-01] [2.49713697e-01 7.50286303e-01 2.49561211e-01] [7.50286303e-01 2.49713697e-01 7.50438789e-01] [2.49713697e-01 7.50286303e-01 7.50438789e-01] [2.49713697e-01 2.49713697e-01 7.50438789e-01] [7.50286303e-01 7.50286303e-01 7.50438789e-01]] cellpar = Cell([[5.0224643652648995, -4.865569403258264e-36, -9.721814541453808e-32], [-9.931712765677165e-36, 5.0224643652648995, 6.557073276102429e-17], [-3.7596383014890715e-32, 8.299244956918608e-17, 7.10242693250697]]) 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] [-9.16797830e-11 -9.16797830e-11 1.17801331e-10] [ 9.16797830e-11 9.16797830e-11 1.17801331e-10] [ 9.16797830e-11 -9.16797830e-11 1.17801331e-10] [-9.16797830e-11 9.16797830e-11 1.17801331e-10] [ 9.16797830e-11 -9.16797830e-11 -1.17801331e-10] [-9.16797830e-11 9.16797830e-11 -1.17801331e-10] [-9.16797830e-11 -9.16797830e-11 -1.17801331e-10] [ 9.16797830e-11 9.16797830e-11 -1.17801331e-10]] stress = [-6.06298646e-12 -6.06298646e-12 -8.56336875e-12 -2.54019571e-27 -1.07980874e-35 -3.10001249e-51] energy per atom = -1.8674835453408956 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0