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: EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 09:52:10 -78.087403 2.777400 BFGS: 1 09:52:11 -78.534016 2.785471 BFGS: 2 09:52:11 -79.092594 2.789639 BFGS: 3 09:52:11 -79.645536 2.788646 BFGS: 4 09:52:11 -80.192175 2.783909 BFGS: 5 09:52:11 -80.732358 2.776574 BFGS: 6 09:52:11 -81.266230 2.767432 BFGS: 7 09:52:11 -81.794071 2.756978 BFGS: 8 09:52:11 -82.316133 2.745918 BFGS: 9 09:52:11 -82.832011 2.751583 BFGS: 10 09:52:11 -83.337426 2.757184 BFGS: 11 09:52:11 -83.829215 2.761775 BFGS: 12 09:52:11 -84.303984 2.764783 BFGS: 13 09:52:12 -84.759122 2.765987 BFGS: 14 09:52:12 -85.193612 2.765368 BFGS: 15 09:52:12 -85.608103 2.763080 BFGS: 16 09:52:12 -86.004530 2.759402 BFGS: 17 09:52:12 -86.385541 2.755000 BFGS: 18 09:52:12 -86.754069 2.751495 BFGS: 19 09:52:12 -87.112974 2.750037 BFGS: 20 09:52:12 -87.464803 2.751186 BFGS: 21 09:52:12 -87.811696 2.755071 BFGS: 22 09:52:12 -88.155377 2.761507 BFGS: 23 09:52:12 -88.497189 2.770097 BFGS: 24 09:52:12 -88.838141 2.780361 BFGS: 25 09:52:12 -89.178978 2.791722 BFGS: 26 09:52:12 -89.520205 2.803287 BFGS: 27 09:52:13 -89.862005 2.813685 BFGS: 28 09:52:13 -90.203021 2.820095 BFGS: 29 09:52:13 -90.541663 2.820229 BFGS: 30 09:52:13 -90.876105 2.812834 BFGS: 31 09:52:13 -91.204025 2.797094 BFGS: 32 09:52:13 -91.522400 2.772381 BFGS: 33 09:52:13 -91.827936 2.738405 BFGS: 34 09:52:13 -92.120592 2.696175 BFGS: 35 09:52:13 -92.406420 2.650982 BFGS: 36 09:52:13 -92.685564 2.603717 BFGS: 37 09:52:13 -92.958408 2.555180 BFGS: 38 09:52:14 -93.226233 2.506399 BFGS: 39 09:52:14 -93.489769 2.458202 BFGS: 40 09:52:14 -93.749867 2.411193 BFGS: 41 09:52:14 -94.007870 2.365745 BFGS: 42 09:52:14 -94.265321 2.321805 BFGS: 43 09:52:14 -94.523647 2.279428 BFGS: 44 09:52:14 -94.783849 2.238660 BFGS: 45 09:52:14 -95.046696 2.199416 BFGS: 46 09:52:14 -95.313038 2.161441 BFGS: 47 09:52:14 -95.583931 2.124277 BFGS: 48 09:52:15 -95.860679 2.087335 BFGS: 49 09:52:15 -96.144867 2.050077 BFGS: 50 09:52:15 -96.438317 2.011976 BFGS: 51 09:52:15 -96.743135 1.972527 BFGS: 52 09:52:15 -97.061779 1.931358 BFGS: 53 09:52:15 -97.397104 1.888395 BFGS: 54 09:52:15 -97.752226 1.843859 BFGS: 55 09:52:15 -98.130041 1.796264 BFGS: 56 09:52:15 -98.499706 1.746568 BFGS: 57 09:52:15 -98.848897 1.693874 BFGS: 58 09:52:15 -99.173913 1.637726 BFGS: 59 09:52:15 -99.472716 1.579712 BFGS: 60 09:52:16 -99.746569 1.523212 BFGS: 61 09:52:16 -99.999697 1.472125 BFGS: 62 09:52:16 -100.236807 1.452672 BFGS: 63 09:52:16 -100.461251 1.445936 BFGS: 64 09:52:16 -100.675031 1.443031 BFGS: 65 09:52:16 -100.879411 1.443457 BFGS: 66 09:52:16 -101.075309 1.446719 BFGS: 67 09:52:16 -101.263464 1.452308 BFGS: 68 09:52:16 -101.444489 1.459722 BFGS: 69 09:52:16 -101.618898 1.468501 BFGS: 70 09:52:16 -101.787120 1.478221 BFGS: 71 09:52:17 -101.949539 1.488507 BFGS: 72 09:52:17 -102.106547 1.499285 BFGS: 73 09:52:17 -102.258573 1.510613 BFGS: 74 09:52:17 -102.406056 1.522495 BFGS: 75 09:52:17 -102.549425 1.534865 BFGS: 76 09:52:17 -102.689096 1.547621 BFGS: 77 09:52:17 -102.825456 1.560645 BFGS: 78 09:52:17 -102.958848 1.573806 BFGS: 79 09:52:17 -103.089572 1.586967 BFGS: 80 09:52:18 -103.217882 1.599989 BFGS: 81 09:52:18 -103.344006 1.612736 BFGS: 82 09:52:18 -103.468150 1.627240 BFGS: 83 09:52:18 -103.590522 1.655260 BFGS: 84 09:52:18 -103.711353 1.682734 BFGS: 85 09:52:18 -103.830913 1.709078 BFGS: 86 09:52:18 -103.949532 1.733604 BFGS: 87 09:52:18 -104.067618 1.755505 BFGS: 88 09:52:18 -104.185675 1.773838 BFGS: 89 09:52:19 -104.304340 1.787494 BFGS: 90 09:52:19 -104.424404 1.795174 BFGS: 91 09:52:19 -104.546816 1.795719 BFGS: 92 09:52:19 -104.672638 1.789216 BFGS: 93 09:52:19 -104.802811 1.775824 BFGS: 94 09:52:19 -104.937330 1.732485 BFGS: 95 09:52:19 -105.079844 1.677706 BFGS: 96 09:52:19 -105.231811 1.665143 BFGS: 97 09:52:20 -105.391476 1.648628 BFGS: 98 09:52:20 -105.557522 1.627991 BFGS: 99 09:52:20 -105.728732 1.603154 BFGS: 100 09:52:20 -105.903886 1.582995 BFGS: 101 09:52:20 -106.081750 1.590004 BFGS: 102 09:52:20 -106.261101 1.590275 BFGS: 103 09:52:21 -106.440771 1.584090 BFGS: 104 09:52:21 -106.619692 1.571658 BFGS: 105 09:52:21 -106.796934 1.553059 BFGS: 106 09:52:22 -106.971720 1.528178 BFGS: 107 09:52:22 -107.143442 1.496606 BFGS: 108 09:52:22 -107.311628 1.457533 BFGS: 109 09:52:22 -107.475887 1.409532 BFGS: 110 09:52:22 -107.634232 1.350953 BFGS: 111 09:52:22 -107.778140 1.282902 BFGS: 112 09:52:22 -107.908130 1.203906 BFGS: 113 09:52:23 -108.024809 1.112623 BFGS: 114 09:52:23 -108.129172 1.007830 BFGS: 115 09:52:23 -108.222834 0.888613 BFGS: 116 09:52:23 -108.308065 0.778378 BFGS: 117 09:52:23 -108.387873 0.870321 BFGS: 118 09:52:23 -108.466200 0.942152 BFGS: 119 09:52:23 -108.548479 0.984043 BFGS: 120 09:52:23 -108.643733 0.972878 BFGS: 121 09:52:24 -108.743694 0.926884 BFGS: 122 09:52:24 -108.819666 0.843257 BFGS: 123 09:52:24 -108.884900 0.737227 BFGS: 124 09:52:24 -108.943860 0.621504 BFGS: 125 09:52:24 -108.998598 0.553033 BFGS: 126 09:52:25 -109.050483 0.542928 BFGS: 127 09:52:25 -109.100599 0.529517 BFGS: 128 09:52:25 -109.149802 0.513716 BFGS: 129 09:52:25 -109.198747 0.496155 BFGS: 130 09:52:25 -109.247901 0.477394 BFGS: 131 09:52:25 -109.297545 0.457842 BFGS: 132 09:52:26 -109.347772 0.442302 BFGS: 133 09:52:26 -109.398488 0.418883 BFGS: 134 09:52:26 -109.449413 0.396100 BFGS: 135 09:52:26 -109.500104 0.466950 BFGS: 136 09:52:26 -109.550021 0.530162 BFGS: 137 09:52:26 -109.598477 0.582700 BFGS: 138 09:52:26 -109.644527 0.621258 BFGS: 139 09:52:27 -109.684997 0.635931 BFGS: 140 09:52:27 -109.715743 0.600583 BFGS: 141 09:52:27 -109.746222 0.513899 BFGS: 142 09:52:28 -109.773440 0.414062 BFGS: 143 09:52:28 -109.794817 0.320445 BFGS: 144 09:52:28 -109.812904 0.253999 BFGS: 145 09:52:28 -109.828986 0.257138 BFGS: 146 09:52:28 -109.844614 0.276435 BFGS: 147 09:52:28 -109.862178 0.285857 BFGS: 148 09:52:28 -109.885921 0.275089 BFGS: 149 09:52:29 -109.917619 0.267783 BFGS: 150 09:52:29 -109.947167 0.285640 BFGS: 151 09:52:29 -109.964704 0.262342 BFGS: 152 09:52:29 -109.975134 0.224687 BFGS: 153 09:52:29 -109.982207 0.237572 BFGS: 154 09:52:29 -109.994255 0.284405 BFGS: 155 09:52:29 -110.010704 0.277963 BFGS: 156 09:52:29 -110.027484 0.192015 BFGS: 157 09:52:30 -110.036415 0.139172 BFGS: 158 09:52:30 -110.042198 0.141060 BFGS: 159 09:52:30 -110.045297 0.139664 BFGS: 160 09:52:30 -110.049708 0.139274 BFGS: 161 09:52:30 -110.054573 0.151978 BFGS: 162 09:52:30 -110.059466 0.179635 BFGS: 163 09:52:30 -110.062322 0.194013 BFGS: 164 09:52:31 -110.064148 0.197549 BFGS: 165 09:52:31 -110.065711 0.197140 BFGS: 166 09:52:31 -110.067412 0.194736 BFGS: 167 09:52:31 -110.069002 0.192828 BFGS: 168 09:52:31 -110.069847 0.192741 BFGS: 169 09:52:31 -110.070228 0.192330 BFGS: 170 09:52:31 -110.070420 0.191333 BFGS: 171 09:52:31 -110.070501 0.190243 BFGS: 172 09:52:31 -110.070533 0.189120 BFGS: 173 09:52:31 -110.070543 0.188651 BFGS: 174 09:52:32 -110.070563 0.187461 BFGS: 175 09:52:32 -110.070581 0.186763 BFGS: 176 09:52:32 -110.070657 0.184772 BFGS: 177 09:52:32 -110.070806 0.182374 BFGS: 178 09:52:32 -110.071146 0.179148 BFGS: 179 09:52:32 -110.071748 0.176401 BFGS: 180 09:52:32 -110.072673 0.175395 BFGS: 181 09:52:32 -110.073959 0.175994 BFGS: 182 09:52:32 -110.076080 0.175787 BFGS: 183 09:52:32 -110.079979 0.169321 BFGS: 184 09:52:32 -110.086378 0.146630 BFGS: 185 09:52:32 -110.094856 0.098590 BFGS: 186 09:52:32 -110.102090 0.035348 BFGS: 187 09:52:32 -110.104054 0.010789 BFGS: 188 09:52:32 -110.104250 0.002695 BFGS: 189 09:52:32 -110.104258 0.000793 BFGS: 190 09:52:32 -110.104258 0.000134 BFGS: 191 09:52:32 -110.104258 0.000024 BFGS: 192 09:52:32 -110.104258 0.000003 BFGS: 193 09:52:32 -110.104258 0.000000 BFGS: 194 09:52:32 -110.104258 0.000000 BFGS: 195 09:52:32 -110.104258 0.000000 BFGS: 196 09:52:32 -110.104258 0.000000 Minimization converged after 196 steps. Maximum force component: 5.024250972728025e-09 eV/Angstrom Maximum stress component: 2.3083337458822206e-10 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 = [[4.02898371e-01 4.02898371e-01 5.29284194e-33] [5.97101629e-01 5.97101629e-01 1.32321048e-33] [9.71016289e-02 9.02898371e-01 5.00000000e-01] [9.02898371e-01 9.71016289e-02 5.00000000e-01] [4.66564274e-01 1.30903684e-01 3.14262490e-33] [5.33435726e-01 8.69096316e-01 1.32321048e-33] [3.69096316e-01 9.66564274e-01 5.00000000e-01] [6.30903684e-01 3.34357256e-02 5.00000000e-01] [3.34357256e-02 6.30903684e-01 5.00000000e-01] [9.66564274e-01 3.69096316e-01 5.00000000e-01] [1.30903684e-01 4.66564274e-01 0.00000000e+00] [8.69096316e-01 5.33435726e-01 0.00000000e+00] [7.54614174e-01 5.72995561e-02 0.00000000e+00] [2.45385826e-01 9.42700444e-01 1.32321048e-33] [4.42700444e-01 2.54614174e-01 5.00000000e-01] [5.57299556e-01 7.45385826e-01 5.00000000e-01] [7.45385826e-01 5.57299556e-01 5.00000000e-01] [2.54614174e-01 4.42700444e-01 5.00000000e-01] [5.72995561e-02 7.54614174e-01 0.00000000e+00] [9.42700444e-01 2.45385826e-01 1.68709337e-32] [1.84495781e-01 1.84495781e-01 2.51860995e-01] [8.15504219e-01 8.15504219e-01 2.51860995e-01] [3.15504219e-01 6.84495781e-01 7.51860995e-01] [6.84495781e-01 3.15504219e-01 7.51860995e-01] [3.15504219e-01 6.84495781e-01 2.48139005e-01] [6.84495781e-01 3.15504219e-01 2.48139005e-01] [1.84495781e-01 1.84495781e-01 7.48139005e-01] [8.15504219e-01 8.15504219e-01 7.48139005e-01]] cellpar = Cell([[8.840094316089138, 2.057116766021001e-35, -1.7975056104029007e-31], [5.045989805937838e-35, 8.840094316089106, 4.0116746811030276e-17], [-3.661779208362676e-32, 2.0936096143656387e-17, 4.6575929474343996]]) forces = [[ 5.02425097e-09 5.02425097e-09 2.28002776e-26] [-5.02425097e-09 -5.02425097e-09 -2.28002776e-26] [-5.02425097e-09 5.02425097e-09 2.28002776e-26] [ 5.02425097e-09 -5.02425097e-09 -2.28003063e-26] [ 1.76755004e-09 -4.19826282e-09 -1.90519635e-26] [-1.76755004e-09 4.19826282e-09 1.90519061e-26] [ 4.19826282e-09 1.76755004e-09 8.02122182e-27] [-4.19826282e-09 -1.76755004e-09 -8.02122182e-27] [-1.76755004e-09 -4.19826282e-09 -1.90519061e-26] [ 1.76755004e-09 4.19826282e-09 1.90519635e-26] [-4.19826282e-09 1.76755004e-09 8.02119312e-27] [ 4.19826282e-09 -1.76755004e-09 -8.02122182e-27] [-1.64122307e-09 7.70542768e-11 3.49675784e-28] [ 1.64122307e-09 -7.70542768e-11 -3.49675784e-28] [-7.70542768e-11 -1.64122307e-09 -7.44794433e-27] [ 7.70542768e-11 1.64122307e-09 7.44794433e-27] [ 1.64122307e-09 7.70542768e-11 3.49675784e-28] [-1.64122307e-09 -7.70542768e-11 -3.49675784e-28] [ 7.70542768e-11 -1.64122307e-09 -7.44794433e-27] [-7.70542768e-11 1.64122307e-09 7.44794433e-27] [-1.33390525e-09 -1.33390525e-09 3.86647809e-09] [ 1.33390525e-09 1.33390525e-09 3.86647809e-09] [ 1.33390525e-09 -1.33390525e-09 3.86647809e-09] [-1.33390525e-09 1.33390525e-09 3.86647809e-09] [ 1.33390525e-09 -1.33390525e-09 -3.86647809e-09] [-1.33390525e-09 1.33390525e-09 -3.86647809e-09] [-1.33390525e-09 -1.33390525e-09 -3.86647809e-09] [ 1.33390525e-09 1.33390525e-09 -3.86647809e-09]] stress = [ 1.35283803e-10 1.35283803e-10 -2.30833375e-10 -1.35324855e-26 -2.99365692e-34 -5.25337188e-50] energy per atom = -3.932294930127761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0