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_000 ==== 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 17:38:40 -23.271420 1.3903 BFGS: 1 17:38:41 -23.362977 1.3952 BFGS: 2 17:38:42 -23.595598 1.4073 BFGS: 3 17:38:43 -23.831177 1.4193 BFGS: 4 17:38:43 -24.069725 1.4311 BFGS: 5 17:38:44 -24.311241 1.4427 BFGS: 6 17:38:44 -24.555719 1.4541 BFGS: 7 17:38:45 -24.803138 1.4653 BFGS: 8 17:38:46 -25.053469 1.4761 BFGS: 9 17:38:46 -25.306671 1.4867 BFGS: 10 17:38:46 -25.562688 1.4968 BFGS: 11 17:38:47 -25.821448 1.5066 BFGS: 12 17:38:47 -26.082865 1.5159 BFGS: 13 17:38:48 -26.346841 1.5248 BFGS: 14 17:38:48 -26.613255 1.5359 BFGS: 15 17:38:49 -26.881968 1.5470 BFGS: 16 17:38:49 -27.152814 1.5577 BFGS: 17 17:38:50 -27.425604 1.5682 BFGS: 18 17:38:50 -27.700124 1.5782 BFGS: 19 17:38:51 -27.976134 1.5879 BFGS: 20 17:38:51 -28.253070 1.5972 BFGS: 21 17:38:51 -28.530493 1.6059 BFGS: 22 17:38:52 -28.808042 1.6141 BFGS: 23 17:38:52 -29.085327 1.6217 BFGS: 24 17:38:53 -29.361804 1.6287 BFGS: 25 17:38:55 -29.637135 1.6349 BFGS: 26 17:38:55 -29.910949 1.6405 BFGS: 27 17:38:56 -30.182862 1.6453 BFGS: 28 17:38:57 -30.452489 1.6494 BFGS: 29 17:38:57 -30.719450 1.6525 BFGS: 30 17:38:58 -30.983377 1.6549 BFGS: 31 17:38:58 -31.243920 1.6563 BFGS: 32 17:38:59 -31.500754 1.6568 BFGS: 33 17:38:59 -31.753584 1.6564 BFGS: 34 17:39:00 -32.002152 1.6551 BFGS: 35 17:39:00 -32.246241 1.6529 BFGS: 36 17:39:00 -32.485682 1.6497 BFGS: 37 17:39:01 -32.720355 1.6457 BFGS: 38 17:39:01 -32.950196 1.6408 BFGS: 39 17:39:01 -33.175196 1.6351 BFGS: 40 17:39:02 -33.395397 1.6285 BFGS: 41 17:39:02 -33.610893 1.6212 BFGS: 42 17:39:03 -33.821827 1.6132 BFGS: 43 17:39:03 -34.028380 1.6046 BFGS: 44 17:39:04 -34.230770 1.5953 BFGS: 45 17:39:04 -34.429237 1.5854 BFGS: 46 17:39:05 -34.624040 1.5750 BFGS: 47 17:39:05 -34.815444 1.5641 BFGS: 48 17:39:05 -35.003719 1.5526 BFGS: 49 17:39:06 -35.189130 1.5406 BFGS: 50 17:39:06 -35.371935 1.5282 BFGS: 51 17:39:06 -35.552386 1.5152 BFGS: 52 17:39:06 -35.730722 1.5017 BFGS: 53 17:39:07 -35.907164 1.4877 BFGS: 54 17:39:07 -36.081919 1.4731 BFGS: 55 17:39:07 -36.255175 1.4579 BFGS: 56 17:39:08 -36.427105 1.4421 BFGS: 57 17:39:08 -36.597865 1.4256 BFGS: 58 17:39:08 -36.767597 1.4084 BFGS: 59 17:39:08 -36.936428 1.3904 BFGS: 60 17:39:09 -37.104477 1.3718 BFGS: 61 17:39:09 -37.271847 1.3523 BFGS: 62 17:39:09 -37.438630 1.3320 BFGS: 63 17:39:10 -37.604911 1.3109 BFGS: 64 17:39:10 -37.770760 1.2889 BFGS: 65 17:39:10 -37.936243 1.2659 BFGS: 66 17:39:11 -38.101415 1.2419 BFGS: 67 17:39:11 -38.266320 1.2170 BFGS: 68 17:39:11 -38.430997 1.1910 BFGS: 69 17:39:11 -38.595476 1.1638 BFGS: 70 17:39:12 -38.759776 1.1355 BFGS: 71 17:39:12 -38.923911 1.1061 BFGS: 72 17:39:12 -39.087887 1.0755 BFGS: 73 17:39:13 -39.251700 1.0436 BFGS: 74 17:39:13 -39.415342 1.0612 BFGS: 75 17:39:13 -39.578793 1.0796 BFGS: 76 17:39:14 -39.742030 1.0974 BFGS: 77 17:39:14 -39.905019 1.1143 BFGS: 78 17:39:14 -40.067724 1.1305 BFGS: 79 17:39:14 -40.230097 1.1459 BFGS: 80 17:39:15 -40.392082 1.1604 BFGS: 81 17:39:15 -40.553615 1.1740 BFGS: 82 17:39:15 -40.714623 1.1866 BFGS: 83 17:39:16 -40.875025 1.1982 BFGS: 84 17:39:16 -41.034729 1.2087 BFGS: 85 17:39:16 -41.193635 1.2179 BFGS: 86 17:39:17 -41.351630 1.2258 BFGS: 87 17:39:17 -41.508590 1.2322 BFGS: 88 17:39:17 -41.664382 1.2368 BFGS: 89 17:39:17 -41.818853 1.2394 BFGS: 90 17:39:18 -41.971828 1.2397 BFGS: 91 17:39:18 -42.123110 1.2371 BFGS: 92 17:39:18 -42.272472 1.2312 BFGS: 93 17:39:18 -42.418392 1.2213 BFGS: 94 17:39:19 -42.560206 1.2066 BFGS: 95 17:39:19 -42.697570 1.1862 BFGS: 96 17:39:19 -42.830095 1.1587 BFGS: 97 17:39:20 -42.957328 1.1225 BFGS: 98 17:39:20 -43.078733 1.0756 BFGS: 99 17:39:20 -43.193673 1.0152 BFGS: 100 17:39:21 -43.301395 0.9375 BFGS: 101 17:39:21 -43.401016 0.8372 BFGS: 102 17:39:21 -43.491562 0.7065 BFGS: 103 17:39:21 -43.572172 0.6881 BFGS: 104 17:39:22 -43.643113 0.7409 BFGS: 105 17:39:22 -43.701103 0.7305 BFGS: 106 17:39:22 -43.762473 0.6238 BFGS: 107 17:39:23 -43.809388 0.5073 BFGS: 108 17:39:23 -43.843019 0.3970 BFGS: 109 17:39:23 -43.865060 0.2918 BFGS: 110 17:39:24 -43.876813 0.1916 BFGS: 111 17:39:24 -43.880249 0.1247 BFGS: 112 17:39:24 -43.881605 0.1037 BFGS: 113 17:39:25 -43.885295 0.1044 BFGS: 114 17:39:25 -43.887796 0.0929 BFGS: 115 17:39:25 -43.890094 0.1219 BFGS: 116 17:39:26 -43.892342 0.1261 BFGS: 117 17:39:26 -43.895218 0.0904 BFGS: 118 17:39:26 -43.897742 0.0576 BFGS: 119 17:39:26 -43.899344 0.0442 BFGS: 120 17:39:27 -43.900116 0.0400 BFGS: 121 17:39:27 -43.900652 0.0369 BFGS: 122 17:39:27 -43.901299 0.0374 BFGS: 123 17:39:28 -43.902044 0.0508 BFGS: 124 17:39:28 -43.902753 0.0457 BFGS: 125 17:39:29 -43.903267 0.0305 BFGS: 126 17:39:29 -43.903606 0.0289 BFGS: 127 17:39:29 -43.903910 0.0374 BFGS: 128 17:39:29 -43.904366 0.0479 BFGS: 129 17:39:30 -43.905110 0.0517 BFGS: 130 17:39:30 -43.906084 0.0399 BFGS: 131 17:39:31 -43.906897 0.0372 BFGS: 132 17:39:31 -43.907294 0.0268 BFGS: 133 17:39:31 -43.907436 0.0143 BFGS: 134 17:39:31 -43.907495 0.0073 BFGS: 135 17:39:32 -43.907516 0.0024 BFGS: 136 17:39:32 -43.907519 0.0004 BFGS: 137 17:39:32 -43.907519 0.0001 BFGS: 138 17:39:33 -43.907519 0.0000 BFGS: 139 17:39:33 -43.907519 0.0000 BFGS: 140 17:39:33 -43.907519 0.0000 BFGS: 141 17:39:34 -43.907519 0.0000 BFGS: 142 17:39:34 -43.907519 0.0000 Minimization converged after 142 steps. Maximum force component: 8.799893124580082e-09 eV/Angstrom Maximum stress component: 4.304468730465483e-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 6.86466605e-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 7.51844377e-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 1.86326650e-32] [7.60374132e-01 3.79373260e-02 0.00000000e+00] [2.39625868e-01 9.62062674e-01 3.92266632e-33] [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 0.00000000e+00] [9.62062674e-01 2.39625868e-01 4.90333290e-33] [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([[8.668048454227796, -2.1916902338837074e-36, -1.4480142006981829e-31], [-9.233703674652294e-36, 8.668048454227764, 2.0374580390027046e-17], [-2.785799573632668e-32, 1.0555625660335928e-17, 4.713357184453233]]) forces = [[-3.99102105e-09 -3.99102105e-09 -9.38101902e-27] [ 3.99102105e-09 3.99102105e-09 9.38104807e-27] [ 3.99102105e-09 -3.99102105e-09 -9.38104444e-27] [-3.99102105e-09 3.99102105e-09 9.38101176e-27] [-2.77145389e-09 2.98951670e-09 7.02697367e-27] [ 2.77145389e-09 -2.98951670e-09 -7.02697367e-27] [-2.98951670e-09 -2.77145389e-09 -6.51442320e-27] [ 2.98951670e-09 2.77145389e-09 6.51442320e-27] [ 2.77145389e-09 2.98951670e-09 7.02698819e-27] [-2.77145389e-09 -2.98951670e-09 -7.02698819e-27] [ 2.98951670e-09 -2.77145389e-09 -6.51440867e-27] [-2.98951670e-09 2.77145389e-09 6.51440867e-27] [-6.31662229e-09 -5.44926725e-09 -1.28087117e-26] [ 6.31662229e-09 5.44926725e-09 1.28087117e-26] [ 5.44926725e-09 -6.31662229e-09 -1.48474630e-26] [-5.44926725e-09 6.31662229e-09 1.48474630e-26] [ 6.31662229e-09 -5.44926725e-09 -1.28087117e-26] [-6.31662229e-09 5.44926725e-09 1.28087117e-26] [-5.44926725e-09 -6.31662229e-09 -1.48474630e-26] [ 5.44926725e-09 6.31662229e-09 1.48474630e-26] [ 5.06756292e-10 5.06756292e-10 -8.79989312e-09] [-5.06756292e-10 -5.06756292e-10 -8.79989312e-09] [-5.06756292e-10 5.06756292e-10 -8.79989312e-09] [ 5.06756292e-10 -5.06756292e-10 -8.79989312e-09] [-5.06756292e-10 5.06756292e-10 8.79989312e-09] [ 5.06756292e-10 -5.06756292e-10 8.79989312e-09] [ 5.06756292e-10 5.06756292e-10 8.79989312e-09] [-5.06756292e-10 -5.06756292e-10 8.79989312e-09]] stress = [-2.31131796e-11 -2.31131796e-11 4.30446873e-11 2.62587985e-27 -1.50847731e-34 -1.67474624e-50] energy per atom = -1.5681256870226432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0