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_2018_FeNiCrCoCu__MO_803527979660_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 16:51:03 -71.163181 3.932467 BFGS: 1 16:51:03 -71.872804 3.905189 BFGS: 2 16:51:03 -72.585307 3.876446 BFGS: 3 16:51:03 -73.300101 3.845680 BFGS: 4 16:51:03 -74.016501 3.812409 BFGS: 5 16:51:04 -74.733810 3.776492 BFGS: 6 16:51:04 -75.451335 3.737788 BFGS: 7 16:51:04 -76.168398 3.696399 BFGS: 8 16:51:04 -76.884320 3.652582 BFGS: 9 16:51:04 -77.598460 3.609011 BFGS: 10 16:51:05 -78.310173 3.576947 BFGS: 11 16:51:05 -79.016592 3.545530 BFGS: 12 16:51:05 -79.717513 3.515319 BFGS: 13 16:51:05 -80.412959 3.486588 BFGS: 14 16:51:05 -81.102539 3.459046 BFGS: 15 16:51:05 -81.784954 3.432860 BFGS: 16 16:51:05 -82.458835 3.408637 BFGS: 17 16:51:05 -83.122892 3.386838 BFGS: 18 16:51:05 -83.775972 3.367472 BFGS: 19 16:51:05 -84.417002 3.349993 BFGS: 20 16:51:06 -85.044936 3.334332 BFGS: 21 16:51:06 -85.658821 3.319357 BFGS: 22 16:51:06 -86.257646 3.304206 BFGS: 23 16:51:06 -86.840638 3.289040 BFGS: 24 16:51:06 -87.407263 3.273218 BFGS: 25 16:51:06 -87.957106 3.256170 BFGS: 26 16:51:06 -88.489971 3.237971 BFGS: 27 16:51:06 -89.005872 3.218724 BFGS: 28 16:51:06 -89.504998 3.198545 BFGS: 29 16:51:06 -89.987663 3.177543 BFGS: 30 16:51:06 -90.454276 3.155813 BFGS: 31 16:51:06 -90.905330 3.133428 BFGS: 32 16:51:06 -91.341378 3.110444 BFGS: 33 16:51:06 -91.763017 3.086941 BFGS: 34 16:51:06 -92.170830 3.062971 BFGS: 35 16:51:06 -92.565429 3.038590 BFGS: 36 16:51:06 -92.947453 3.013886 BFGS: 37 16:51:07 -93.317533 2.988908 BFGS: 38 16:51:07 -93.676301 2.963705 BFGS: 39 16:51:07 -94.024388 2.938299 BFGS: 40 16:51:07 -94.362258 2.911998 BFGS: 41 16:51:07 -94.690141 2.884606 BFGS: 42 16:51:07 -95.008412 2.856088 BFGS: 43 16:51:07 -95.317600 2.826541 BFGS: 44 16:51:07 -95.618351 2.796200 BFGS: 45 16:51:07 -95.911391 2.765260 BFGS: 46 16:51:08 -96.197454 2.733827 BFGS: 47 16:51:08 -96.477259 2.702016 BFGS: 48 16:51:08 -96.751494 2.669891 BFGS: 49 16:51:08 -97.020803 2.637384 BFGS: 50 16:51:08 -97.285788 2.604539 BFGS: 51 16:51:08 -97.546998 2.571295 BFGS: 52 16:51:08 -97.804930 2.537720 BFGS: 53 16:51:08 -98.060029 2.503866 BFGS: 54 16:51:08 -98.312705 2.469833 BFGS: 55 16:51:08 -98.563326 2.435640 BFGS: 56 16:51:08 -98.812207 2.401248 BFGS: 57 16:51:08 -99.059626 2.366703 BFGS: 58 16:51:08 -99.305827 2.332075 BFGS: 59 16:51:08 -99.551021 2.297384 BFGS: 60 16:51:08 -99.795366 2.262477 BFGS: 61 16:51:09 -100.038918 2.227262 BFGS: 62 16:51:09 -100.281677 2.191718 BFGS: 63 16:51:09 -100.523660 2.155863 BFGS: 64 16:51:09 -100.764897 2.119675 BFGS: 65 16:51:09 -101.005413 2.082855 BFGS: 66 16:51:09 -101.245236 2.045401 BFGS: 67 16:51:09 -101.484402 2.007377 BFGS: 68 16:51:09 -101.722960 1.968909 BFGS: 69 16:51:09 -101.960962 1.930025 BFGS: 70 16:51:09 -102.198466 1.890799 BFGS: 71 16:51:10 -102.435519 1.851349 BFGS: 72 16:51:10 -102.672166 1.811798 BFGS: 73 16:51:10 -102.908446 1.772195 BFGS: 74 16:51:10 -103.144397 1.732739 BFGS: 75 16:51:10 -103.380028 1.737471 BFGS: 76 16:51:10 -103.615317 1.763736 BFGS: 77 16:51:10 -103.850243 1.788737 BFGS: 78 16:51:10 -104.084780 1.812459 BFGS: 79 16:51:10 -104.318898 1.834837 BFGS: 80 16:51:10 -104.552562 1.855867 BFGS: 81 16:51:10 -104.785735 1.875505 BFGS: 82 16:51:10 -105.018386 1.893716 BFGS: 83 16:51:10 -105.250473 1.910475 BFGS: 84 16:51:10 -105.481943 1.925739 BFGS: 85 16:51:10 -105.712736 1.939466 BFGS: 86 16:51:10 -105.942788 1.951571 BFGS: 87 16:51:10 -106.172028 1.961933 BFGS: 88 16:51:10 -106.400370 1.970479 BFGS: 89 16:51:10 -106.627721 1.977143 BFGS: 90 16:51:10 -106.853985 1.981880 BFGS: 91 16:51:10 -107.079041 1.984654 BFGS: 92 16:51:10 -107.302745 1.985475 BFGS: 93 16:51:10 -107.524958 1.984307 BFGS: 94 16:51:10 -107.745555 1.981299 BFGS: 95 16:51:10 -107.964403 1.976213 BFGS: 96 16:51:10 -108.181367 1.968920 BFGS: 97 16:51:11 -108.396325 1.959429 BFGS: 98 16:51:11 -108.609150 1.947735 BFGS: 99 16:51:11 -108.819713 1.933844 BFGS: 100 16:51:11 -109.027893 1.917646 BFGS: 101 16:51:11 -109.233552 1.897770 BFGS: 102 16:51:11 -109.436503 1.873812 BFGS: 103 16:51:11 -109.636551 1.845717 BFGS: 104 16:51:11 -109.833509 1.813562 BFGS: 105 16:51:11 -110.027189 1.777197 BFGS: 106 16:51:11 -110.217388 1.736443 BFGS: 107 16:51:11 -110.403922 1.691068 BFGS: 108 16:51:11 -110.586621 1.640835 BFGS: 109 16:51:11 -110.765296 1.585552 BFGS: 110 16:51:11 -110.939786 1.524880 BFGS: 111 16:51:11 -111.110027 1.459366 BFGS: 112 16:51:11 -111.276170 1.390724 BFGS: 113 16:51:11 -111.434245 1.320542 BFGS: 114 16:51:11 -111.583407 1.250581 BFGS: 115 16:51:12 -111.724332 1.181610 BFGS: 116 16:51:12 -111.857748 1.114238 BFGS: 117 16:51:12 -111.984662 1.060659 BFGS: 118 16:51:12 -112.105954 1.130431 BFGS: 119 16:51:12 -112.222473 1.193500 BFGS: 120 16:51:12 -112.335856 1.247043 BFGS: 121 16:51:12 -112.448756 1.286673 BFGS: 122 16:51:12 -112.564869 1.302194 BFGS: 123 16:51:12 -112.695571 1.248187 BFGS: 124 16:51:12 -112.771737 1.154413 BFGS: 125 16:51:12 -112.841789 1.057619 BFGS: 126 16:51:12 -112.906167 0.959800 BFGS: 127 16:51:12 -112.963726 0.861857 BFGS: 128 16:51:12 -113.014053 0.764147 BFGS: 129 16:51:12 -113.057141 0.666944 BFGS: 130 16:51:12 -113.093146 0.570456 BFGS: 131 16:51:12 -113.122351 0.475474 BFGS: 132 16:51:12 -113.145136 0.382274 BFGS: 133 16:51:12 -113.161997 0.291404 BFGS: 134 16:51:12 -113.173631 0.203563 BFGS: 135 16:51:12 -113.181180 0.192763 BFGS: 136 16:51:12 -113.186480 0.211560 BFGS: 137 16:51:12 -113.193102 0.211365 BFGS: 138 16:51:12 -113.205580 0.174651 BFGS: 139 16:51:12 -113.216192 0.109137 BFGS: 140 16:51:12 -113.222574 0.114787 BFGS: 141 16:51:12 -113.226897 0.108468 BFGS: 142 16:51:12 -113.232616 0.089318 BFGS: 143 16:51:12 -113.240921 0.090680 BFGS: 144 16:51:12 -113.248881 0.069722 BFGS: 145 16:51:13 -113.252553 0.060232 BFGS: 146 16:51:13 -113.253546 0.061653 BFGS: 147 16:51:13 -113.254148 0.073768 BFGS: 148 16:51:13 -113.255411 0.085143 BFGS: 149 16:51:13 -113.257678 0.089135 BFGS: 150 16:51:13 -113.261379 0.100629 BFGS: 151 16:51:13 -113.266104 0.138151 BFGS: 152 16:51:13 -113.271245 0.142597 BFGS: 153 16:51:13 -113.275884 0.105136 BFGS: 154 16:51:13 -113.279079 0.053026 BFGS: 155 16:51:13 -113.280684 0.035970 BFGS: 156 16:51:13 -113.281178 0.034950 BFGS: 157 16:51:13 -113.281473 0.029799 BFGS: 158 16:51:13 -113.281852 0.024754 BFGS: 159 16:51:13 -113.282300 0.023848 BFGS: 160 16:51:13 -113.282600 0.021837 BFGS: 161 16:51:13 -113.282695 0.011005 BFGS: 162 16:51:13 -113.282711 0.003764 BFGS: 163 16:51:13 -113.282714 0.000958 BFGS: 164 16:51:13 -113.282714 0.000653 BFGS: 165 16:51:13 -113.282714 0.000554 BFGS: 166 16:51:13 -113.282714 0.000403 BFGS: 167 16:51:13 -113.282714 0.000167 BFGS: 168 16:51:13 -113.282714 0.000049 BFGS: 169 16:51:13 -113.282714 0.000009 BFGS: 170 16:51:13 -113.282714 0.000001 BFGS: 171 16:51:13 -113.282714 0.000000 BFGS: 172 16:51:13 -113.282714 0.000000 BFGS: 173 16:51:13 -113.282714 0.000000 BFGS: 174 16:51:13 -113.282714 0.000000 BFGS: 175 16:51:13 -113.282714 0.000000 BFGS: 176 16:51:14 -113.282714 0.000000 Minimization converged after 176 steps. Maximum force component: 3.825118068373058e-09 eV/Angstrom Maximum stress component: 4.150511331528282e-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 8.08919591e-33] [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 0.00000000e+00] [5.28221825e-01 8.65580096e-01 1.26758534e-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 2.54351005e-33] [8.65580096e-01 5.28221825e-01 0.00000000e+00] [7.51430195e-01 5.07830705e-02 7.33865196e-33] [2.48569805e-01 9.49216929e-01 0.00000000e+00] [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 9.04822429e-33] [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([[8.548250636132513, 2.4911228156748802e-36, 1.2812944916112993e-31], [-2.053679795313625e-36, 8.548250636132524, 3.13995879035904e-18], [7.830404160898519e-32, 8.951124390459514e-19, 4.618881943368018]]) forces = [[-3.82511807e-09 -3.82511807e-09 -1.40504925e-27] [ 3.82511807e-09 3.82511807e-09 1.40504925e-27] [ 3.82511807e-09 -3.82511807e-09 -1.40504925e-27] [-3.82511807e-09 3.82511807e-09 1.40504925e-27] [-5.55287599e-10 2.99139841e-10 1.09880584e-28] [ 5.55287599e-10 -2.99139841e-10 -1.09880584e-28] [-2.99139841e-10 -5.55287599e-10 -2.03969239e-28] [ 2.99139841e-10 5.55287599e-10 2.03969239e-28] [ 5.55287599e-10 2.99139841e-10 1.09880584e-28] [-5.55287599e-10 -2.99139841e-10 -1.09880584e-28] [ 2.99139841e-10 -5.55287599e-10 -2.03969239e-28] [-2.99139841e-10 5.55287599e-10 2.03969239e-28] [-1.45676727e-09 -1.00331643e-09 -3.68539995e-28] [ 1.45676727e-09 1.00331643e-09 3.68539995e-28] [ 1.00331643e-09 -1.45676727e-09 -5.35330100e-28] [-1.00331643e-09 1.45676727e-09 5.35102372e-28] [ 1.45676727e-09 -1.00331643e-09 -3.68539995e-28] [-1.45676727e-09 1.00331643e-09 3.68539995e-28] [-1.00331643e-09 -1.45676727e-09 -5.35102372e-28] [ 1.00331643e-09 1.45676727e-09 5.35216236e-28] [ 3.81717977e-10 3.81717977e-10 -8.38844928e-10] [-3.81717977e-10 -3.81717977e-10 -8.38844928e-10] [-3.81717977e-10 3.81717977e-10 -8.38844928e-10] [ 3.81717977e-10 -3.81717977e-10 -8.38844928e-10] [-3.81717977e-10 3.81717977e-10 8.38844928e-10] [ 3.81717977e-10 -3.81717977e-10 8.38844928e-10] [ 3.81717977e-10 3.81717977e-10 8.38844928e-10] [-3.81717977e-10 -3.81717977e-10 8.38844928e-10]] stress = [-4.15051133e-11 -4.15051133e-11 3.31677543e-11 -6.26610097e-27 1.95113073e-34 -3.68610485e-50] energy per atom = -4.045811229004258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0