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 09:53:21 -23.271420 1.390319 BFGS: 1 09:53:22 -23.362977 1.395167 BFGS: 2 09:53:22 -23.595598 1.407292 BFGS: 3 09:53:22 -23.831177 1.419278 BFGS: 4 09:53:23 -24.069725 1.431098 BFGS: 5 09:53:24 -24.311241 1.442722 BFGS: 6 09:53:25 -24.555719 1.454122 BFGS: 7 09:53:25 -24.803138 1.465269 BFGS: 8 09:53:26 -25.053469 1.476132 BFGS: 9 09:53:26 -25.306671 1.486671 BFGS: 10 09:53:27 -25.562688 1.496843 BFGS: 11 09:53:28 -25.821448 1.506605 BFGS: 12 09:53:28 -26.082865 1.515938 BFGS: 13 09:53:29 -26.346841 1.524801 BFGS: 14 09:53:29 -26.613255 1.535914 BFGS: 15 09:53:30 -26.881968 1.546954 BFGS: 16 09:53:31 -27.152814 1.557715 BFGS: 17 09:53:31 -27.425604 1.568159 BFGS: 18 09:53:32 -27.700124 1.578246 BFGS: 19 09:53:33 -27.976134 1.587934 BFGS: 20 09:53:34 -28.253070 1.597170 BFGS: 21 09:53:35 -28.530493 1.605905 BFGS: 22 09:53:37 -28.808042 1.614094 BFGS: 23 09:53:38 -29.085327 1.621691 BFGS: 24 09:53:39 -29.361804 1.628657 BFGS: 25 09:53:41 -29.637135 1.634947 BFGS: 26 09:53:42 -29.910949 1.640521 BFGS: 27 09:53:43 -30.182862 1.645337 BFGS: 28 09:53:44 -30.452489 1.649355 BFGS: 29 09:53:46 -30.719450 1.652539 BFGS: 30 09:53:47 -30.983377 1.654860 BFGS: 31 09:53:49 -31.243920 1.656294 BFGS: 32 09:53:49 -31.500754 1.656823 BFGS: 33 09:53:50 -31.753584 1.656433 BFGS: 34 09:53:52 -32.002152 1.655120 BFGS: 35 09:53:52 -32.246241 1.652886 BFGS: 36 09:53:54 -32.485682 1.649742 BFGS: 37 09:53:54 -32.720355 1.645707 BFGS: 38 09:53:55 -32.950196 1.640805 BFGS: 39 09:53:56 -33.175196 1.635069 BFGS: 40 09:53:57 -33.395397 1.628535 BFGS: 41 09:53:58 -33.610893 1.621243 BFGS: 42 09:54:00 -33.821827 1.613238 BFGS: 43 09:54:02 -34.028380 1.604578 BFGS: 44 09:54:04 -34.230770 1.595305 BFGS: 45 09:54:06 -34.429237 1.585450 BFGS: 46 09:54:06 -34.624040 1.575037 BFGS: 47 09:54:07 -34.815444 1.564090 BFGS: 48 09:54:08 -35.003719 1.552624 BFGS: 49 09:54:08 -35.189130 1.540648 BFGS: 50 09:54:09 -35.371935 1.528166 BFGS: 51 09:54:10 -35.552386 1.515191 BFGS: 52 09:54:11 -35.730722 1.501714 BFGS: 53 09:54:12 -35.907164 1.487693 BFGS: 54 09:54:13 -36.081919 1.473096 BFGS: 55 09:54:14 -36.255175 1.457897 BFGS: 56 09:54:15 -36.427105 1.442064 BFGS: 57 09:54:16 -36.597865 1.425564 BFGS: 58 09:54:17 -36.767597 1.408361 BFGS: 59 09:54:18 -36.936428 1.390442 BFGS: 60 09:54:19 -37.104477 1.371774 BFGS: 61 09:54:19 -37.271847 1.352317 BFGS: 62 09:54:20 -37.438630 1.332035 BFGS: 63 09:54:21 -37.604911 1.310894 BFGS: 64 09:54:21 -37.770760 1.288862 BFGS: 65 09:54:23 -37.936243 1.265894 BFGS: 66 09:54:24 -38.101415 1.241948 BFGS: 67 09:54:24 -38.266320 1.216981 BFGS: 68 09:54:25 -38.430997 1.190950 BFGS: 69 09:54:26 -38.595476 1.163820 BFGS: 70 09:54:27 -38.759776 1.135547 BFGS: 71 09:54:27 -38.923911 1.106107 BFGS: 72 09:54:29 -39.087887 1.075468 BFGS: 73 09:54:30 -39.251700 1.043576 BFGS: 74 09:54:30 -39.415342 1.061154 BFGS: 75 09:54:31 -39.578793 1.079626 BFGS: 76 09:54:32 -39.742030 1.097354 BFGS: 77 09:54:32 -39.905019 1.114319 BFGS: 78 09:54:32 -40.067724 1.130501 BFGS: 79 09:54:33 -40.230097 1.145869 BFGS: 80 09:54:33 -40.392082 1.160385 BFGS: 81 09:54:33 -40.553615 1.173998 BFGS: 82 09:54:34 -40.714623 1.186644 BFGS: 83 09:54:34 -40.875025 1.198245 BFGS: 84 09:54:34 -41.034729 1.208705 BFGS: 85 09:54:35 -41.193635 1.217927 BFGS: 86 09:54:35 -41.351630 1.225791 BFGS: 87 09:54:35 -41.508590 1.232159 BFGS: 88 09:54:36 -41.664382 1.236799 BFGS: 89 09:54:36 -41.818853 1.239428 BFGS: 90 09:54:36 -41.971828 1.239689 BFGS: 91 09:54:37 -42.123110 1.237139 BFGS: 92 09:54:37 -42.272472 1.231234 BFGS: 93 09:54:37 -42.418392 1.221321 BFGS: 94 09:54:38 -42.560206 1.206621 BFGS: 95 09:54:38 -42.697570 1.186159 BFGS: 96 09:54:38 -42.830095 1.158667 BFGS: 97 09:54:39 -42.957328 1.122521 BFGS: 98 09:54:39 -43.078733 1.075618 BFGS: 99 09:54:39 -43.193673 1.015182 BFGS: 100 09:54:40 -43.301395 0.937464 BFGS: 101 09:54:40 -43.401016 0.837204 BFGS: 102 09:54:40 -43.491562 0.706524 BFGS: 103 09:54:41 -43.572172 0.688073 BFGS: 104 09:54:41 -43.643113 0.740868 BFGS: 105 09:54:41 -43.701103 0.730459 BFGS: 106 09:54:42 -43.762473 0.623781 BFGS: 107 09:54:42 -43.809388 0.507289 BFGS: 108 09:54:43 -43.843019 0.396976 BFGS: 109 09:54:43 -43.865060 0.291781 BFGS: 110 09:54:43 -43.876813 0.191554 BFGS: 111 09:54:44 -43.880249 0.124714 BFGS: 112 09:54:44 -43.881605 0.103682 BFGS: 113 09:54:44 -43.885295 0.104362 BFGS: 114 09:54:45 -43.887796 0.092881 BFGS: 115 09:54:45 -43.890094 0.121878 BFGS: 116 09:54:45 -43.892342 0.126113 BFGS: 117 09:54:45 -43.895218 0.090383 BFGS: 118 09:54:46 -43.897742 0.057634 BFGS: 119 09:54:46 -43.899344 0.044174 BFGS: 120 09:54:46 -43.900116 0.040015 BFGS: 121 09:54:47 -43.900652 0.036905 BFGS: 122 09:54:47 -43.901299 0.037390 BFGS: 123 09:54:47 -43.902044 0.050849 BFGS: 124 09:54:48 -43.902753 0.045698 BFGS: 125 09:54:48 -43.903267 0.030527 BFGS: 126 09:54:48 -43.903606 0.028903 BFGS: 127 09:54:48 -43.903910 0.037366 BFGS: 128 09:54:49 -43.904366 0.047918 BFGS: 129 09:54:49 -43.905110 0.051746 BFGS: 130 09:54:49 -43.906084 0.039875 BFGS: 131 09:54:49 -43.906897 0.037224 BFGS: 132 09:54:49 -43.907294 0.026794 BFGS: 133 09:54:50 -43.907436 0.014273 BFGS: 134 09:54:50 -43.907495 0.007274 BFGS: 135 09:54:50 -43.907516 0.002358 BFGS: 136 09:54:50 -43.907519 0.000441 BFGS: 137 09:54:51 -43.907519 0.000107 BFGS: 138 09:54:51 -43.907519 0.000023 BFGS: 139 09:54:51 -43.907519 0.000003 BFGS: 140 09:54:51 -43.907519 0.000000 BFGS: 141 09:54:52 -43.907519 0.000000 BFGS: 142 09:54:52 -43.907519 0.000000 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