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 17:37:41 -78.087403 2.7774 BFGS: 1 17:37:41 -78.534016 2.7855 BFGS: 2 17:37:41 -79.092594 2.7896 BFGS: 3 17:37:41 -79.645536 2.7886 BFGS: 4 17:37:41 -80.192175 2.7839 BFGS: 5 17:37:41 -80.732358 2.7766 BFGS: 6 17:37:41 -81.266230 2.7674 BFGS: 7 17:37:41 -81.794071 2.7570 BFGS: 8 17:37:41 -82.316133 2.7459 BFGS: 9 17:37:41 -82.832011 2.7516 BFGS: 10 17:37:41 -83.337426 2.7572 BFGS: 11 17:37:41 -83.829215 2.7618 BFGS: 12 17:37:41 -84.303984 2.7648 BFGS: 13 17:37:41 -84.759122 2.7660 BFGS: 14 17:37:41 -85.193612 2.7654 BFGS: 15 17:37:41 -85.608103 2.7631 BFGS: 16 17:37:41 -86.004530 2.7594 BFGS: 17 17:37:41 -86.385541 2.7550 BFGS: 18 17:37:41 -86.754069 2.7515 BFGS: 19 17:37:41 -87.112974 2.7500 BFGS: 20 17:37:41 -87.464803 2.7512 BFGS: 21 17:37:41 -87.811696 2.7551 BFGS: 22 17:37:41 -88.155377 2.7615 BFGS: 23 17:37:41 -88.497189 2.7701 BFGS: 24 17:37:41 -88.838141 2.7804 BFGS: 25 17:37:41 -89.178978 2.7917 BFGS: 26 17:37:41 -89.520205 2.8033 BFGS: 27 17:37:41 -89.862005 2.8137 BFGS: 28 17:37:41 -90.203021 2.8201 BFGS: 29 17:37:41 -90.541663 2.8202 BFGS: 30 17:37:41 -90.876105 2.8128 BFGS: 31 17:37:41 -91.204025 2.7971 BFGS: 32 17:37:41 -91.522400 2.7724 BFGS: 33 17:37:42 -91.827936 2.7384 BFGS: 34 17:37:42 -92.120592 2.6962 BFGS: 35 17:37:42 -92.406420 2.6510 BFGS: 36 17:37:42 -92.685564 2.6037 BFGS: 37 17:37:42 -92.958408 2.5552 BFGS: 38 17:37:42 -93.226233 2.5064 BFGS: 39 17:37:42 -93.489769 2.4582 BFGS: 40 17:37:42 -93.749867 2.4112 BFGS: 41 17:37:42 -94.007870 2.3657 BFGS: 42 17:37:42 -94.265321 2.3218 BFGS: 43 17:37:42 -94.523647 2.2794 BFGS: 44 17:37:42 -94.783849 2.2387 BFGS: 45 17:37:42 -95.046696 2.1994 BFGS: 46 17:37:42 -95.313038 2.1614 BFGS: 47 17:37:42 -95.583931 2.1243 BFGS: 48 17:37:42 -95.860679 2.0873 BFGS: 49 17:37:42 -96.144867 2.0501 BFGS: 50 17:37:42 -96.438317 2.0120 BFGS: 51 17:37:42 -96.743135 1.9725 BFGS: 52 17:37:42 -97.061779 1.9314 BFGS: 53 17:37:42 -97.397104 1.8884 BFGS: 54 17:37:42 -97.752226 1.8439 BFGS: 55 17:37:42 -98.130041 1.7963 BFGS: 56 17:37:42 -98.499706 1.7466 BFGS: 57 17:37:42 -98.848897 1.6939 BFGS: 58 17:37:42 -99.173913 1.6377 BFGS: 59 17:37:42 -99.472716 1.5797 BFGS: 60 17:37:42 -99.746569 1.5232 BFGS: 61 17:37:42 -99.999697 1.4721 BFGS: 62 17:37:42 -100.236807 1.4527 BFGS: 63 17:37:42 -100.461251 1.4459 BFGS: 64 17:37:42 -100.675031 1.4430 BFGS: 65 17:37:42 -100.879411 1.4435 BFGS: 66 17:37:42 -101.075309 1.4467 BFGS: 67 17:37:42 -101.263464 1.4523 BFGS: 68 17:37:42 -101.444489 1.4597 BFGS: 69 17:37:42 -101.618898 1.4685 BFGS: 70 17:37:42 -101.787120 1.4782 BFGS: 71 17:37:42 -101.949539 1.4885 BFGS: 72 17:37:42 -102.106547 1.4993 BFGS: 73 17:37:42 -102.258573 1.5106 BFGS: 74 17:37:42 -102.406056 1.5225 BFGS: 75 17:37:42 -102.549425 1.5349 BFGS: 76 17:37:42 -102.689096 1.5476 BFGS: 77 17:37:42 -102.825456 1.5606 BFGS: 78 17:37:42 -102.958848 1.5738 BFGS: 79 17:37:42 -103.089572 1.5870 BFGS: 80 17:37:42 -103.217882 1.6000 BFGS: 81 17:37:42 -103.344006 1.6127 BFGS: 82 17:37:42 -103.468150 1.6272 BFGS: 83 17:37:42 -103.590522 1.6553 BFGS: 84 17:37:42 -103.711353 1.6827 BFGS: 85 17:37:42 -103.830913 1.7091 BFGS: 86 17:37:42 -103.949532 1.7336 BFGS: 87 17:37:42 -104.067618 1.7555 BFGS: 88 17:37:42 -104.185675 1.7738 BFGS: 89 17:37:42 -104.304340 1.7875 BFGS: 90 17:37:42 -104.424404 1.7952 BFGS: 91 17:37:42 -104.546816 1.7957 BFGS: 92 17:37:42 -104.672638 1.7892 BFGS: 93 17:37:42 -104.802811 1.7758 BFGS: 94 17:37:42 -104.937330 1.7325 BFGS: 95 17:37:42 -105.079844 1.6777 BFGS: 96 17:37:42 -105.231811 1.6651 BFGS: 97 17:37:42 -105.391476 1.6486 BFGS: 98 17:37:42 -105.557522 1.6280 BFGS: 99 17:37:42 -105.728732 1.6032 BFGS: 100 17:37:42 -105.903886 1.5830 BFGS: 101 17:37:42 -106.081750 1.5900 BFGS: 102 17:37:42 -106.261101 1.5903 BFGS: 103 17:37:42 -106.440771 1.5841 BFGS: 104 17:37:42 -106.619692 1.5717 BFGS: 105 17:37:42 -106.796934 1.5531 BFGS: 106 17:37:42 -106.971720 1.5282 BFGS: 107 17:37:42 -107.143442 1.4966 BFGS: 108 17:37:42 -107.311628 1.4575 BFGS: 109 17:37:42 -107.475887 1.4095 BFGS: 110 17:37:42 -107.634232 1.3510 BFGS: 111 17:37:42 -107.778140 1.2829 BFGS: 112 17:37:42 -107.908130 1.2039 BFGS: 113 17:37:42 -108.024809 1.1126 BFGS: 114 17:37:42 -108.129172 1.0078 BFGS: 115 17:37:42 -108.222834 0.8886 BFGS: 116 17:37:42 -108.308065 0.7784 BFGS: 117 17:37:42 -108.387873 0.8703 BFGS: 118 17:37:42 -108.466200 0.9422 BFGS: 119 17:37:42 -108.548479 0.9840 BFGS: 120 17:37:42 -108.643733 0.9729 BFGS: 121 17:37:42 -108.743694 0.9269 BFGS: 122 17:37:42 -108.819666 0.8433 BFGS: 123 17:37:42 -108.884900 0.7372 BFGS: 124 17:37:42 -108.943860 0.6215 BFGS: 125 17:37:42 -108.998598 0.5530 BFGS: 126 17:37:42 -109.050483 0.5429 BFGS: 127 17:37:42 -109.100599 0.5295 BFGS: 128 17:37:42 -109.149802 0.5137 BFGS: 129 17:37:42 -109.198747 0.4962 BFGS: 130 17:37:42 -109.247901 0.4774 BFGS: 131 17:37:42 -109.297545 0.4578 BFGS: 132 17:37:42 -109.347772 0.4423 BFGS: 133 17:37:42 -109.398488 0.4189 BFGS: 134 17:37:42 -109.449413 0.3961 BFGS: 135 17:37:42 -109.500104 0.4669 BFGS: 136 17:37:42 -109.550021 0.5302 BFGS: 137 17:37:42 -109.598477 0.5827 BFGS: 138 17:37:42 -109.644527 0.6213 BFGS: 139 17:37:42 -109.684997 0.6359 BFGS: 140 17:37:42 -109.715743 0.6006 BFGS: 141 17:37:42 -109.746222 0.5139 BFGS: 142 17:37:42 -109.773440 0.4141 BFGS: 143 17:37:42 -109.794817 0.3204 BFGS: 144 17:37:42 -109.812904 0.2540 BFGS: 145 17:37:42 -109.828986 0.2571 BFGS: 146 17:37:42 -109.844614 0.2764 BFGS: 147 17:37:42 -109.862178 0.2859 BFGS: 148 17:37:42 -109.885921 0.2751 BFGS: 149 17:37:42 -109.917619 0.2678 BFGS: 150 17:37:42 -109.947167 0.2856 BFGS: 151 17:37:42 -109.964704 0.2623 BFGS: 152 17:37:42 -109.975134 0.2247 BFGS: 153 17:37:42 -109.982207 0.2376 BFGS: 154 17:37:42 -109.994255 0.2844 BFGS: 155 17:37:42 -110.010704 0.2780 BFGS: 156 17:37:42 -110.027484 0.1920 BFGS: 157 17:37:42 -110.036415 0.1392 BFGS: 158 17:37:42 -110.042198 0.1411 BFGS: 159 17:37:42 -110.045297 0.1397 BFGS: 160 17:37:42 -110.049708 0.1393 BFGS: 161 17:37:43 -110.054573 0.1520 BFGS: 162 17:37:43 -110.059466 0.1796 BFGS: 163 17:37:43 -110.062322 0.1940 BFGS: 164 17:37:43 -110.064148 0.1975 BFGS: 165 17:37:43 -110.065711 0.1971 BFGS: 166 17:37:43 -110.067412 0.1947 BFGS: 167 17:37:43 -110.069002 0.1928 BFGS: 168 17:37:43 -110.069847 0.1927 BFGS: 169 17:37:43 -110.070228 0.1923 BFGS: 170 17:37:43 -110.070420 0.1913 BFGS: 171 17:37:43 -110.070501 0.1902 BFGS: 172 17:37:43 -110.070533 0.1891 BFGS: 173 17:37:43 -110.070543 0.1887 BFGS: 174 17:37:43 -110.070563 0.1875 BFGS: 175 17:37:43 -110.070581 0.1868 BFGS: 176 17:37:43 -110.070657 0.1848 BFGS: 177 17:37:43 -110.070806 0.1824 BFGS: 178 17:37:43 -110.071146 0.1791 BFGS: 179 17:37:43 -110.071748 0.1764 BFGS: 180 17:37:43 -110.072673 0.1754 BFGS: 181 17:37:43 -110.073959 0.1760 BFGS: 182 17:37:43 -110.076080 0.1758 BFGS: 183 17:37:43 -110.079979 0.1693 BFGS: 184 17:37:43 -110.086378 0.1466 BFGS: 185 17:37:43 -110.094856 0.0986 BFGS: 186 17:37:43 -110.102090 0.0353 BFGS: 187 17:37:43 -110.104054 0.0108 BFGS: 188 17:37:43 -110.104250 0.0027 BFGS: 189 17:37:43 -110.104258 0.0008 BFGS: 190 17:37:43 -110.104258 0.0001 BFGS: 191 17:37:43 -110.104258 0.0000 BFGS: 192 17:37:43 -110.104258 0.0000 BFGS: 193 17:37:43 -110.104258 0.0000 BFGS: 194 17:37:43 -110.104258 0.0000 BFGS: 195 17:37:43 -110.104258 0.0000 BFGS: 196 17:37:43 -110.104258 0.0000 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