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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 17:37:34 -71.163181 3.9325 BFGS: 1 17:37:34 -71.872804 3.9052 BFGS: 2 17:37:34 -72.585307 3.8764 BFGS: 3 17:37:34 -73.300101 3.8457 BFGS: 4 17:37:34 -74.016501 3.8124 BFGS: 5 17:37:34 -74.733810 3.7765 BFGS: 6 17:37:34 -75.451335 3.7378 BFGS: 7 17:37:34 -76.168398 3.6964 BFGS: 8 17:37:34 -76.884320 3.6526 BFGS: 9 17:37:35 -77.598460 3.6090 BFGS: 10 17:37:35 -78.310173 3.5769 BFGS: 11 17:37:35 -79.016592 3.5455 BFGS: 12 17:37:35 -79.717513 3.5153 BFGS: 13 17:37:35 -80.412959 3.4866 BFGS: 14 17:37:35 -81.102539 3.4590 BFGS: 15 17:37:35 -81.784954 3.4329 BFGS: 16 17:37:35 -82.458835 3.4086 BFGS: 17 17:37:35 -83.122892 3.3868 BFGS: 18 17:37:35 -83.775972 3.3675 BFGS: 19 17:37:35 -84.417002 3.3500 BFGS: 20 17:37:35 -85.044936 3.3343 BFGS: 21 17:37:35 -85.658821 3.3194 BFGS: 22 17:37:35 -86.257646 3.3042 BFGS: 23 17:37:35 -86.840638 3.2890 BFGS: 24 17:37:35 -87.407263 3.2732 BFGS: 25 17:37:35 -87.957106 3.2562 BFGS: 26 17:37:35 -88.489971 3.2380 BFGS: 27 17:37:35 -89.005872 3.2187 BFGS: 28 17:37:35 -89.504998 3.1985 BFGS: 29 17:37:35 -89.987663 3.1775 BFGS: 30 17:37:35 -90.454276 3.1558 BFGS: 31 17:37:35 -90.905330 3.1334 BFGS: 32 17:37:35 -91.341378 3.1104 BFGS: 33 17:37:35 -91.763017 3.0869 BFGS: 34 17:37:35 -92.170830 3.0630 BFGS: 35 17:37:35 -92.565429 3.0386 BFGS: 36 17:37:35 -92.947453 3.0139 BFGS: 37 17:37:36 -93.317533 2.9889 BFGS: 38 17:37:36 -93.676301 2.9637 BFGS: 39 17:37:36 -94.024388 2.9383 BFGS: 40 17:37:36 -94.362258 2.9120 BFGS: 41 17:37:36 -94.690141 2.8846 BFGS: 42 17:37:36 -95.008412 2.8561 BFGS: 43 17:37:36 -95.317600 2.8265 BFGS: 44 17:37:36 -95.618351 2.7962 BFGS: 45 17:37:36 -95.911391 2.7653 BFGS: 46 17:37:36 -96.197454 2.7338 BFGS: 47 17:37:36 -96.477259 2.7020 BFGS: 48 17:37:36 -96.751494 2.6699 BFGS: 49 17:37:36 -97.020803 2.6374 BFGS: 50 17:37:36 -97.285788 2.6045 BFGS: 51 17:37:36 -97.546998 2.5713 BFGS: 52 17:37:36 -97.804930 2.5377 BFGS: 53 17:37:36 -98.060029 2.5039 BFGS: 54 17:37:36 -98.312705 2.4698 BFGS: 55 17:37:36 -98.563326 2.4356 BFGS: 56 17:37:36 -98.812207 2.4012 BFGS: 57 17:37:36 -99.059626 2.3667 BFGS: 58 17:37:36 -99.305827 2.3321 BFGS: 59 17:37:36 -99.551021 2.2974 BFGS: 60 17:37:36 -99.795366 2.2625 BFGS: 61 17:37:36 -100.038918 2.2273 BFGS: 62 17:37:36 -100.281677 2.1917 BFGS: 63 17:37:36 -100.523660 2.1559 BFGS: 64 17:37:36 -100.764897 2.1197 BFGS: 65 17:37:36 -101.005413 2.0829 BFGS: 66 17:37:36 -101.245236 2.0454 BFGS: 67 17:37:36 -101.484402 2.0074 BFGS: 68 17:37:36 -101.722960 1.9689 BFGS: 69 17:37:36 -101.960962 1.9300 BFGS: 70 17:37:36 -102.198466 1.8908 BFGS: 71 17:37:36 -102.435519 1.8513 BFGS: 72 17:37:36 -102.672166 1.8118 BFGS: 73 17:37:36 -102.908446 1.7722 BFGS: 74 17:37:36 -103.144397 1.7327 BFGS: 75 17:37:36 -103.380028 1.7375 BFGS: 76 17:37:37 -103.615317 1.7637 BFGS: 77 17:37:37 -103.850243 1.7887 BFGS: 78 17:37:37 -104.084780 1.8125 BFGS: 79 17:37:37 -104.318898 1.8348 BFGS: 80 17:37:37 -104.552562 1.8559 BFGS: 81 17:37:37 -104.785735 1.8755 BFGS: 82 17:37:37 -105.018386 1.8937 BFGS: 83 17:37:37 -105.250473 1.9105 BFGS: 84 17:37:37 -105.481943 1.9257 BFGS: 85 17:37:37 -105.712736 1.9395 BFGS: 86 17:37:37 -105.942788 1.9516 BFGS: 87 17:37:37 -106.172028 1.9619 BFGS: 88 17:37:37 -106.400370 1.9705 BFGS: 89 17:37:37 -106.627721 1.9771 BFGS: 90 17:37:37 -106.853985 1.9819 BFGS: 91 17:37:37 -107.079041 1.9847 BFGS: 92 17:37:37 -107.302745 1.9855 BFGS: 93 17:37:37 -107.524958 1.9843 BFGS: 94 17:37:37 -107.745555 1.9813 BFGS: 95 17:37:37 -107.964403 1.9762 BFGS: 96 17:37:37 -108.181367 1.9689 BFGS: 97 17:37:37 -108.396325 1.9594 BFGS: 98 17:37:37 -108.609150 1.9477 BFGS: 99 17:37:37 -108.819713 1.9338 BFGS: 100 17:37:37 -109.027893 1.9176 BFGS: 101 17:37:37 -109.233552 1.8978 BFGS: 102 17:37:37 -109.436503 1.8738 BFGS: 103 17:37:37 -109.636551 1.8457 BFGS: 104 17:37:37 -109.833509 1.8136 BFGS: 105 17:37:37 -110.027189 1.7772 BFGS: 106 17:37:37 -110.217388 1.7364 BFGS: 107 17:37:37 -110.403922 1.6911 BFGS: 108 17:37:37 -110.586621 1.6408 BFGS: 109 17:37:37 -110.765296 1.5856 BFGS: 110 17:37:37 -110.939786 1.5249 BFGS: 111 17:37:37 -111.110027 1.4594 BFGS: 112 17:37:37 -111.276170 1.3907 BFGS: 113 17:37:37 -111.434245 1.3205 BFGS: 114 17:37:37 -111.583407 1.2506 BFGS: 115 17:37:37 -111.724332 1.1816 BFGS: 116 17:37:37 -111.857748 1.1142 BFGS: 117 17:37:37 -111.984662 1.0607 BFGS: 118 17:37:37 -112.105954 1.1304 BFGS: 119 17:37:37 -112.222473 1.1935 BFGS: 120 17:37:37 -112.335856 1.2470 BFGS: 121 17:37:37 -112.448756 1.2867 BFGS: 122 17:37:37 -112.564869 1.3022 BFGS: 123 17:37:37 -112.695571 1.2482 BFGS: 124 17:37:38 -112.771737 1.1544 BFGS: 125 17:37:38 -112.841789 1.0576 BFGS: 126 17:37:38 -112.906167 0.9598 BFGS: 127 17:37:38 -112.963726 0.8619 BFGS: 128 17:37:38 -113.014053 0.7641 BFGS: 129 17:37:38 -113.057141 0.6669 BFGS: 130 17:37:38 -113.093146 0.5705 BFGS: 131 17:37:38 -113.122351 0.4755 BFGS: 132 17:37:38 -113.145136 0.3823 BFGS: 133 17:37:38 -113.161997 0.2914 BFGS: 134 17:37:38 -113.173631 0.2036 BFGS: 135 17:37:38 -113.181180 0.1928 BFGS: 136 17:37:38 -113.186480 0.2116 BFGS: 137 17:37:38 -113.193102 0.2114 BFGS: 138 17:37:38 -113.205580 0.1747 BFGS: 139 17:37:38 -113.216192 0.1091 BFGS: 140 17:37:38 -113.222574 0.1148 BFGS: 141 17:37:38 -113.226897 0.1085 BFGS: 142 17:37:38 -113.232616 0.0893 BFGS: 143 17:37:38 -113.240921 0.0907 BFGS: 144 17:37:38 -113.248881 0.0697 BFGS: 145 17:37:38 -113.252553 0.0602 BFGS: 146 17:37:38 -113.253546 0.0617 BFGS: 147 17:37:38 -113.254148 0.0738 BFGS: 148 17:37:38 -113.255411 0.0851 BFGS: 149 17:37:38 -113.257678 0.0891 BFGS: 150 17:37:38 -113.261379 0.1006 BFGS: 151 17:37:38 -113.266104 0.1382 BFGS: 152 17:37:38 -113.271245 0.1426 BFGS: 153 17:37:38 -113.275884 0.1051 BFGS: 154 17:37:38 -113.279079 0.0530 BFGS: 155 17:37:38 -113.280684 0.0360 BFGS: 156 17:37:38 -113.281178 0.0350 BFGS: 157 17:37:38 -113.281473 0.0298 BFGS: 158 17:37:38 -113.281852 0.0248 BFGS: 159 17:37:38 -113.282300 0.0238 BFGS: 160 17:37:38 -113.282600 0.0218 BFGS: 161 17:37:38 -113.282695 0.0110 BFGS: 162 17:37:38 -113.282711 0.0038 BFGS: 163 17:37:38 -113.282714 0.0010 BFGS: 164 17:37:38 -113.282714 0.0007 BFGS: 165 17:37:38 -113.282714 0.0006 BFGS: 166 17:37:38 -113.282714 0.0004 BFGS: 167 17:37:38 -113.282714 0.0002 BFGS: 168 17:37:38 -113.282714 0.0000 BFGS: 169 17:37:38 -113.282714 0.0000 BFGS: 170 17:37:38 -113.282714 0.0000 BFGS: 171 17:37:38 -113.282714 0.0000 BFGS: 172 17:37:38 -113.282714 0.0000 BFGS: 173 17:37:38 -113.282714 0.0000 BFGS: 174 17:37:38 -113.282714 0.0000 BFGS: 175 17:37:38 -113.282714 0.0000 BFGS: 176 17:37:38 -113.282714 0.0000 Minimization converged after 176 steps. Maximum force component: 3.825122057356146e-09 eV/Angstrom Maximum stress component: 4.15039429408741e-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 = [[4.01073974e-01 4.01073974e-01 1.33430036e-32] [5.98926026e-01 5.98926026e-01 0.00000000e+00] [9.89260260e-02 9.01073974e-01 5.00000000e-01] [9.01073974e-01 9.89260260e-02 5.00000000e-01] [4.71778175e-01 1.34419904e-01 1.53444541e-32] [5.28221825e-01 8.65580096e-01 1.33430036e-32] [3.65580096e-01 9.71778175e-01 5.00000000e-01] [6.34419904e-01 2.82218253e-02 5.00000000e-01] [2.82218253e-02 6.34419904e-01 5.00000000e-01] [9.71778175e-01 3.65580096e-01 5.00000000e-01] [1.34419904e-01 4.71778175e-01 8.00580214e-33] [8.65580096e-01 5.28221825e-01 4.00290107e-33] [7.51430195e-01 5.07830705e-02 0.00000000e+00] [2.48569805e-01 9.49216929e-01 1.33430036e-32] [4.49216929e-01 2.51430195e-01 5.00000000e-01] [5.50783071e-01 7.48569805e-01 5.00000000e-01] [7.48569805e-01 5.50783071e-01 5.00000000e-01] [2.51430195e-01 4.49216929e-01 5.00000000e-01] [5.07830705e-02 7.51430195e-01 0.00000000e+00] [9.49216929e-01 2.48569805e-01 0.00000000e+00] [1.93500067e-01 1.93500067e-01 2.51580723e-01] [8.06499933e-01 8.06499933e-01 2.51580723e-01] [3.06499933e-01 6.93500067e-01 7.51580723e-01] [6.93500067e-01 3.06499933e-01 7.51580723e-01] [3.06499933e-01 6.93500067e-01 2.48419277e-01] [6.93500067e-01 3.06499933e-01 2.48419277e-01] [1.93500067e-01 1.93500067e-01 7.48419277e-01] [8.06499933e-01 8.06499933e-01 7.48419277e-01]] cellpar = Cell([[8.548250636132506, -2.1164424803611393e-36, 1.0349512662034887e-31], [-1.3330899622478616e-36, 8.548250636132535, -1.0000294809755768e-16], [1.6990157253549956e-31, -5.093777797363969e-17, 4.618881943368023]]) forces = [[-3.82512206e-09 -3.82512206e-09 4.47487550e-26] [ 3.82512206e-09 3.82512206e-09 -4.47487550e-26] [ 3.82512206e-09 -3.82512206e-09 4.47487444e-26] [-3.82512206e-09 3.82512206e-09 -4.47487444e-26] [-5.55280614e-10 2.99128896e-10 -3.49939026e-27] [ 5.55280614e-10 -2.99128896e-10 3.49939026e-27] [-2.99128896e-10 -5.55280614e-10 6.49603068e-27] [ 2.99128896e-10 5.55280614e-10 -6.49597375e-27] [ 5.55280614e-10 2.99128896e-10 -3.49940271e-27] [-5.55280614e-10 -2.99128896e-10 3.49940271e-27] [ 2.99128896e-10 -5.55280614e-10 6.49598086e-27] [-2.99128896e-10 5.55280614e-10 -6.49601289e-27] [-1.45676001e-09 -1.00330923e-09 1.17373299e-26] [ 1.45676001e-09 1.00330923e-09 -1.17372712e-26] [ 1.00330923e-09 -1.45676001e-09 1.70421749e-26] [-1.00330923e-09 1.45676001e-09 -1.70421180e-26] [ 1.45676001e-09 -1.00330923e-09 1.17374153e-26] [-1.45676001e-09 1.00330923e-09 -1.17373014e-26] [-1.00330923e-09 -1.45676001e-09 1.70421465e-26] [ 1.00330923e-09 1.45676001e-09 -1.70421749e-26] [ 3.81717304e-10 3.81717304e-10 -8.38836915e-10] [-3.81717304e-10 -3.81717304e-10 -8.38836915e-10] [-3.81717304e-10 3.81717304e-10 -8.38836915e-10] [ 3.81717304e-10 -3.81717304e-10 -8.38836915e-10] [-3.81717304e-10 3.81717304e-10 8.38836915e-10] [ 3.81717304e-10 -3.81717304e-10 8.38836915e-10] [ 3.81717304e-10 3.81717304e-10 8.38836915e-10] [-3.81717304e-10 -3.81717304e-10 8.38836915e-10]] stress = [-4.15039429e-11 -4.15039429e-11 3.31701140e-11 8.76523074e-27 5.85339236e-35 -6.49857097e-51] energy per atom = -4.045811229004259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0