element(s): ['Cr'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.487', '0.54017355', '0.40330575', '0.47422541', '0.13511037', '0.75753757', '0.046196819', '0.19868096', '0.25283166'] model name: Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Cr', 'Cr'] representative atom coordinates = [[0.40330575 0.40330575 0. ] [0.47422541 0.13511037 0. ] [0.75753757 0.04619682 0. ] [0.19868096 0.19868096 0.25283166]] spacegroup = 136 cell = [[10.487, 0, 0], [0, 10.487, 0], [0, 0, 5.6648]] ========================================= Step Time Energy fmax BFGS: 0 17:50:35 -23.271420 1.390319 BFGS: 1 17:50:36 -23.362977 1.395167 BFGS: 2 17:50:37 -23.595598 1.407292 BFGS: 3 17:50:39 -23.831177 1.419278 BFGS: 4 17:50:40 -24.069725 1.431098 BFGS: 5 17:50:41 -24.311241 1.442722 BFGS: 6 17:50:42 -24.555719 1.454122 BFGS: 7 17:50:43 -24.803138 1.465269 BFGS: 8 17:50:44 -25.053469 1.476132 BFGS: 9 17:50:44 -25.306671 1.486671 BFGS: 10 17:50:45 -25.562688 1.496843 BFGS: 11 17:50:46 -25.821448 1.506605 BFGS: 12 17:50:48 -26.082865 1.515938 BFGS: 13 17:50:48 -26.346841 1.524801 BFGS: 14 17:50:49 -26.613255 1.535914 BFGS: 15 17:50:50 -26.881968 1.546954 BFGS: 16 17:50:51 -27.152814 1.557715 BFGS: 17 17:50:51 -27.425604 1.568159 BFGS: 18 17:50:52 -27.700124 1.578246 BFGS: 19 17:50:53 -27.976134 1.587934 BFGS: 20 17:50:54 -28.253070 1.597170 BFGS: 21 17:50:55 -28.530493 1.605905 BFGS: 22 17:50:56 -28.808042 1.614094 BFGS: 23 17:50:57 -29.085327 1.621691 BFGS: 24 17:50:58 -29.361804 1.628657 BFGS: 25 17:50:59 -29.637135 1.634947 BFGS: 26 17:51:00 -29.910949 1.640521 BFGS: 27 17:51:02 -30.182862 1.645337 BFGS: 28 17:51:03 -30.452489 1.649355 BFGS: 29 17:51:04 -30.719450 1.652539 BFGS: 30 17:51:06 -30.983377 1.654860 BFGS: 31 17:51:08 -31.243920 1.656294 BFGS: 32 17:51:10 -31.500754 1.656823 BFGS: 33 17:51:11 -31.753584 1.656433 BFGS: 34 17:51:12 -32.002152 1.655120 BFGS: 35 17:51:13 -32.246241 1.652886 BFGS: 36 17:51:14 -32.485682 1.649742 BFGS: 37 17:51:15 -32.720355 1.645707 BFGS: 38 17:51:16 -32.950196 1.640805 BFGS: 39 17:51:17 -33.175196 1.635069 BFGS: 40 17:51:17 -33.395397 1.628535 BFGS: 41 17:51:18 -33.610893 1.621243 BFGS: 42 17:51:19 -33.821827 1.613238 BFGS: 43 17:51:20 -34.028380 1.604578 BFGS: 44 17:51:21 -34.230770 1.595305 BFGS: 45 17:51:21 -34.429237 1.585450 BFGS: 46 17:51:22 -34.624040 1.575037 BFGS: 47 17:51:23 -34.815444 1.564090 BFGS: 48 17:51:24 -35.003719 1.552624 BFGS: 49 17:51:25 -35.189130 1.540648 BFGS: 50 17:51:26 -35.371935 1.528166 BFGS: 51 17:51:27 -35.552386 1.515191 BFGS: 52 17:51:27 -35.730722 1.501714 BFGS: 53 17:51:28 -35.907164 1.487693 BFGS: 54 17:51:29 -36.081919 1.473096 BFGS: 55 17:51:29 -36.255175 1.457897 BFGS: 56 17:51:30 -36.427105 1.442064 BFGS: 57 17:51:31 -36.597865 1.425564 BFGS: 58 17:51:32 -36.767597 1.408361 BFGS: 59 17:51:33 -36.936428 1.390442 BFGS: 60 17:51:33 -37.104477 1.371774 BFGS: 61 17:51:34 -37.271847 1.352317 BFGS: 62 17:51:35 -37.438630 1.332035 BFGS: 63 17:51:35 -37.604911 1.310894 BFGS: 64 17:51:36 -37.770760 1.288862 BFGS: 65 17:51:37 -37.936243 1.265894 BFGS: 66 17:51:37 -38.101415 1.241948 BFGS: 67 17:51:38 -38.266320 1.216981 BFGS: 68 17:51:38 -38.430997 1.190950 BFGS: 69 17:51:39 -38.595476 1.163820 BFGS: 70 17:51:39 -38.759776 1.135547 BFGS: 71 17:51:40 -38.923911 1.106107 BFGS: 72 17:51:40 -39.087887 1.075468 BFGS: 73 17:51:41 -39.251700 1.043576 BFGS: 74 17:51:41 -39.415342 1.061154 BFGS: 75 17:51:42 -39.578793 1.079626 BFGS: 76 17:51:42 -39.742030 1.097354 BFGS: 77 17:51:43 -39.905019 1.114319 BFGS: 78 17:51:43 -40.067724 1.130501 BFGS: 79 17:51:44 -40.230097 1.145869 BFGS: 80 17:51:44 -40.392082 1.160385 BFGS: 81 17:51:45 -40.553615 1.173998 BFGS: 82 17:51:45 -40.714623 1.186644 BFGS: 83 17:51:45 -40.875025 1.198245 BFGS: 84 17:51:46 -41.034729 1.208705 BFGS: 85 17:51:46 -41.193635 1.217927 BFGS: 86 17:51:47 -41.351630 1.225791 BFGS: 87 17:51:47 -41.508590 1.232159 BFGS: 88 17:51:47 -41.664382 1.236799 BFGS: 89 17:51:48 -41.818853 1.239428 BFGS: 90 17:51:48 -41.971828 1.239689 BFGS: 91 17:51:49 -42.123110 1.237139 BFGS: 92 17:51:49 -42.272472 1.231234 BFGS: 93 17:51:49 -42.418392 1.221321 BFGS: 94 17:51:50 -42.560206 1.206621 BFGS: 95 17:51:50 -42.697570 1.186159 BFGS: 96 17:51:51 -42.830095 1.158667 BFGS: 97 17:51:51 -42.957328 1.122521 BFGS: 98 17:51:51 -43.078733 1.075618 BFGS: 99 17:51:52 -43.193673 1.015182 BFGS: 100 17:51:52 -43.301395 0.937464 BFGS: 101 17:51:53 -43.401016 0.837204 BFGS: 102 17:51:53 -43.491562 0.706524 BFGS: 103 17:51:54 -43.572172 0.688073 BFGS: 104 17:51:54 -43.643113 0.740868 BFGS: 105 17:51:54 -43.701103 0.730459 BFGS: 106 17:51:55 -43.762473 0.623781 BFGS: 107 17:51:55 -43.809388 0.507289 BFGS: 108 17:51:56 -43.843019 0.396976 BFGS: 109 17:51:56 -43.865060 0.291781 BFGS: 110 17:51:57 -43.876813 0.191554 BFGS: 111 17:51:57 -43.880249 0.124714 BFGS: 112 17:51:58 -43.881605 0.103682 BFGS: 113 17:51:58 -43.885295 0.104362 BFGS: 114 17:51:58 -43.887796 0.092881 BFGS: 115 17:51:59 -43.890094 0.121878 BFGS: 116 17:51:59 -43.892342 0.126113 BFGS: 117 17:52:00 -43.895218 0.090383 BFGS: 118 17:52:00 -43.897742 0.057634 BFGS: 119 17:52:01 -43.899344 0.044174 BFGS: 120 17:52:01 -43.900116 0.040015 BFGS: 121 17:52:01 -43.900652 0.036905 BFGS: 122 17:52:02 -43.901299 0.037390 BFGS: 123 17:52:02 -43.902044 0.050849 BFGS: 124 17:52:03 -43.902753 0.045698 BFGS: 125 17:52:03 -43.903267 0.030527 BFGS: 126 17:52:03 -43.903606 0.028903 BFGS: 127 17:52:04 -43.903910 0.037366 BFGS: 128 17:52:04 -43.904366 0.047918 BFGS: 129 17:52:05 -43.905110 0.051746 BFGS: 130 17:52:05 -43.906084 0.039875 BFGS: 131 17:52:05 -43.906897 0.037224 BFGS: 132 17:52:06 -43.907294 0.026794 BFGS: 133 17:52:06 -43.907436 0.014273 BFGS: 134 17:52:06 -43.907495 0.007274 BFGS: 135 17:52:07 -43.907516 0.002358 BFGS: 136 17:52:08 -43.907519 0.000441 BFGS: 137 17:52:08 -43.907519 0.000107 BFGS: 138 17:52:09 -43.907519 0.000023 BFGS: 139 17:52:09 -43.907519 0.000003 BFGS: 140 17:52:10 -43.907519 0.000000 BFGS: 141 17:52:10 -43.907519 0.000000 BFGS: 142 17:52:11 -43.907519 0.000000 Minimization converged after 142 steps. Maximum force component: 8.7998938115238e-09 eV/Angstrom Maximum stress component: 4.3046269870932244e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[4.02257619e-01 4.02257619e-01 3.26888860e-33] [5.97742381e-01 5.97742381e-01 0.00000000e+00] [9.77423807e-02 9.02257619e-01 5.00000000e-01] [9.02257619e-01 9.77423807e-02 5.00000000e-01] [4.82056066e-01 1.36758055e-01 8.98944364e-33] [5.17943934e-01 8.63241945e-01 0.00000000e+00] [3.63241945e-01 9.82056066e-01 5.00000000e-01] [6.36758055e-01 1.79439344e-02 5.00000000e-01] [1.79439344e-02 6.36758055e-01 5.00000000e-01] [9.82056066e-01 3.63241945e-01 5.00000000e-01] [1.36758055e-01 4.82056066e-01 0.00000000e+00] [8.63241945e-01 5.17943934e-01 1.04604435e-32] [7.60374132e-01 3.79373260e-02 5.31194397e-33] [2.39625868e-01 9.62062674e-01 0.00000000e+00] [4.62062674e-01 2.60374132e-01 5.00000000e-01] [5.37937326e-01 7.39625868e-01 5.00000000e-01] [7.39625868e-01 5.37937326e-01 5.00000000e-01] [2.60374132e-01 4.62062674e-01 5.00000000e-01] [3.79373260e-02 7.60374132e-01 5.23022176e-33] [9.62062674e-01 2.39625868e-01 0.00000000e+00] [2.10418308e-01 2.10418308e-01 2.51113789e-01] [7.89581692e-01 7.89581692e-01 2.51113789e-01] [2.89581692e-01 7.10418308e-01 7.51113789e-01] [7.10418308e-01 2.89581692e-01 7.51113789e-01] [2.89581692e-01 7.10418308e-01 2.48886211e-01] [7.10418308e-01 2.89581692e-01 2.48886211e-01] [2.10418308e-01 2.10418308e-01 7.48886211e-01] [7.89581692e-01 7.89581692e-01 7.48886211e-01]] cellpar = Cell([[8.668048454227788, -9.509330628766878e-36, -7.325223180636829e-32], [-2.7487723913480504e-35, 8.668048454227776, -4.7947219838086166e-17], [1.6994521835797943e-32, -2.5457558983193148e-17, 4.713357184453236]]) forces = [[-3.99101157e-09 -3.99101157e-09 2.20762390e-26] [ 3.99101157e-09 3.99101157e-09 -2.20762390e-26] [ 3.99101157e-09 -3.99101157e-09 2.20762390e-26] [-3.99101157e-09 3.99101157e-09 -2.20762390e-26] [-2.77144499e-09 2.98949944e-09 -1.65363850e-26] [ 2.77144499e-09 -2.98949944e-09 1.65363850e-26] [-2.98949944e-09 -2.77144499e-09 1.53302191e-26] [ 2.98949944e-09 2.77144499e-09 -1.53302191e-26] [ 2.77144499e-09 2.98949944e-09 -1.65363850e-26] [-2.77144499e-09 -2.98949944e-09 1.65363850e-26] [ 2.98949944e-09 -2.77144499e-09 1.53302191e-26] [-2.98949944e-09 2.77144499e-09 -1.53302191e-26] [-6.31662331e-09 -5.44927872e-09 3.01426286e-26] [ 6.31662331e-09 5.44927872e-09 -3.01423962e-26] [ 5.44927872e-09 -6.31662331e-09 3.49405685e-26] [-5.44927872e-09 6.31662331e-09 -3.49406847e-26] [ 6.31662331e-09 -5.44927872e-09 3.01429771e-26] [-6.31662331e-09 5.44927872e-09 -3.01426286e-26] [-5.44927872e-09 -6.31662331e-09 3.49405685e-26] [ 5.44927872e-09 6.31662331e-09 -3.49408009e-26] [ 5.06750234e-10 5.06750234e-10 -8.79989381e-09] [-5.06750234e-10 -5.06750234e-10 -8.79989381e-09] [-5.06750234e-10 5.06750234e-10 -8.79989381e-09] [ 5.06750234e-10 -5.06750234e-10 -8.79989381e-09] [-5.06750234e-10 5.06750234e-10 8.79989381e-09] [ 5.06750234e-10 -5.06750234e-10 8.79989381e-09] [ 5.06750234e-10 5.06750234e-10 8.79989381e-09] [-5.06750234e-10 -5.06750234e-10 8.79989381e-09]] stress = [-2.31122509e-11 -2.31122509e-11 4.30462699e-11 6.90986482e-27 -1.20678185e-33 -8.45795927e-50] energy per atom = -1.5681256870226439 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0