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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 12:02:07 -61.217432 2.413139 BFGS: 1 12:02:07 -61.580294 2.417609 BFGS: 2 12:02:07 -62.127235 2.421793 BFGS: 3 12:02:07 -62.699604 2.423056 BFGS: 4 12:02:07 -63.300662 2.422026 BFGS: 5 12:02:07 -63.933326 2.419031 BFGS: 6 12:02:07 -64.599849 2.413317 BFGS: 7 12:02:07 -65.302111 2.404734 BFGS: 8 12:02:08 -66.042175 2.394743 BFGS: 9 12:02:08 -66.820994 2.409635 BFGS: 10 12:02:08 -67.634423 2.426338 BFGS: 11 12:02:08 -68.472432 2.444693 BFGS: 12 12:02:08 -69.321981 2.460577 BFGS: 13 12:02:08 -70.155511 2.473231 BFGS: 14 12:02:08 -70.945931 2.482900 BFGS: 15 12:02:08 -71.672686 2.489745 BFGS: 16 12:02:08 -72.327261 2.493057 BFGS: 17 12:02:08 -72.912186 2.493794 BFGS: 18 12:02:09 -73.436180 2.491469 BFGS: 19 12:02:09 -73.910361 2.486144 BFGS: 20 12:02:09 -74.345236 2.477670 BFGS: 21 12:02:09 -74.749493 2.467213 BFGS: 22 12:02:09 -75.130191 2.455694 BFGS: 23 12:02:09 -75.492728 2.442916 BFGS: 24 12:02:09 -75.840639 2.428575 BFGS: 25 12:02:09 -76.176053 2.413095 BFGS: 26 12:02:09 -76.500479 2.396862 BFGS: 27 12:02:10 -76.814983 2.380087 BFGS: 28 12:02:10 -77.120256 2.362925 BFGS: 29 12:02:10 -77.416714 2.345350 BFGS: 30 12:02:10 -77.704568 2.327289 BFGS: 31 12:02:10 -77.983895 2.308862 BFGS: 32 12:02:10 -78.254793 2.290193 BFGS: 33 12:02:10 -78.517438 2.271395 BFGS: 34 12:02:10 -78.772101 2.252561 BFGS: 35 12:02:11 -79.019115 2.233716 BFGS: 36 12:02:11 -79.258846 2.214902 BFGS: 37 12:02:11 -79.491719 2.196182 BFGS: 38 12:02:11 -79.718236 2.177564 BFGS: 39 12:02:11 -79.938935 2.158735 BFGS: 40 12:02:11 -80.154390 2.139662 BFGS: 41 12:02:11 -80.365190 2.120343 BFGS: 42 12:02:11 -80.571911 2.100778 BFGS: 43 12:02:12 -80.775097 2.081008 BFGS: 44 12:02:12 -80.975255 2.061097 BFGS: 45 12:02:12 -81.172887 2.041027 BFGS: 46 12:02:12 -81.368469 2.020791 BFGS: 47 12:02:12 -81.562444 2.000396 BFGS: 48 12:02:12 -81.755215 1.979844 BFGS: 49 12:02:12 -81.947143 1.959135 BFGS: 50 12:02:12 -82.138540 1.938194 BFGS: 51 12:02:13 -82.329687 1.917147 BFGS: 52 12:02:13 -82.520890 1.897075 BFGS: 53 12:02:13 -82.712411 1.878266 BFGS: 54 12:02:13 -82.904449 1.860205 BFGS: 55 12:02:13 -83.097138 1.842686 BFGS: 56 12:02:13 -83.290592 1.825679 BFGS: 57 12:02:13 -83.484907 1.809161 BFGS: 58 12:02:14 -83.680167 1.793296 BFGS: 59 12:02:14 -83.876458 1.778353 BFGS: 60 12:02:14 -84.073821 1.764170 BFGS: 61 12:02:14 -84.272187 1.750521 BFGS: 62 12:02:14 -84.471444 1.736813 BFGS: 63 12:02:14 -84.671495 1.722789 BFGS: 64 12:02:15 -84.872259 1.708378 BFGS: 65 12:02:15 -85.073653 1.693461 BFGS: 66 12:02:15 -85.275605 1.678009 BFGS: 67 12:02:15 -85.478050 1.661970 BFGS: 68 12:02:15 -85.680931 1.645398 BFGS: 69 12:02:15 -85.884207 1.628336 BFGS: 70 12:02:15 -86.087848 1.610806 BFGS: 71 12:02:16 -86.291836 1.592783 BFGS: 72 12:02:16 -86.496168 1.574292 BFGS: 73 12:02:16 -86.700896 1.588499 BFGS: 74 12:02:16 -86.906112 1.624440 BFGS: 75 12:02:16 -87.111903 1.660524 BFGS: 76 12:02:16 -87.318349 1.696783 BFGS: 77 12:02:16 -87.525504 1.733247 BFGS: 78 12:02:17 -87.733413 1.769955 BFGS: 79 12:02:17 -87.942107 1.806954 BFGS: 80 12:02:17 -88.151607 1.844268 BFGS: 81 12:02:17 -88.361874 1.881642 BFGS: 82 12:02:17 -88.572877 1.918936 BFGS: 83 12:02:17 -88.784597 1.956193 BFGS: 84 12:02:17 -88.997019 1.993467 BFGS: 85 12:02:18 -89.210136 2.030806 BFGS: 86 12:02:18 -89.423949 2.068255 BFGS: 87 12:02:18 -89.638462 2.105738 BFGS: 88 12:02:18 -89.853609 2.142703 BFGS: 89 12:02:18 -90.069273 2.179087 BFGS: 90 12:02:18 -90.285330 2.214898 BFGS: 91 12:02:18 -90.501612 2.250139 BFGS: 92 12:02:19 -90.717909 2.284820 BFGS: 93 12:02:19 -90.934012 2.319045 BFGS: 94 12:02:19 -91.149726 2.352867 BFGS: 95 12:02:19 -91.364886 2.386374 BFGS: 96 12:02:19 -91.579340 2.419810 BFGS: 97 12:02:19 -91.792937 2.453191 BFGS: 98 12:02:19 -92.005531 2.486525 BFGS: 99 12:02:19 -92.216986 2.519824 BFGS: 100 12:02:20 -92.427178 2.553102 BFGS: 101 12:02:20 -92.636003 2.586377 BFGS: 102 12:02:20 -92.843376 2.619665 BFGS: 103 12:02:20 -93.049237 2.653043 BFGS: 104 12:02:20 -93.253553 2.685968 BFGS: 105 12:02:20 -93.456241 2.717403 BFGS: 106 12:02:20 -93.657126 2.746908 BFGS: 107 12:02:21 -93.855983 2.774258 BFGS: 108 12:02:21 -94.052570 2.799186 BFGS: 109 12:02:21 -94.246678 2.821424 BFGS: 110 12:02:21 -94.438162 2.840778 BFGS: 111 12:02:21 -94.626899 2.857038 BFGS: 112 12:02:21 -94.812748 2.869769 BFGS: 113 12:02:21 -94.995584 2.878784 BFGS: 114 12:02:21 -95.175368 2.884074 BFGS: 115 12:02:22 -95.352118 2.885374 BFGS: 116 12:02:22 -95.525937 2.882349 BFGS: 117 12:02:22 -95.697031 2.874603 BFGS: 118 12:02:22 -95.865714 2.861601 BFGS: 119 12:02:22 -96.032421 2.842567 BFGS: 120 12:02:22 -96.197771 2.816492 BFGS: 121 12:02:22 -96.362640 2.782089 BFGS: 122 12:02:22 -96.528319 2.737714 BFGS: 123 12:02:23 -96.696711 2.680741 BFGS: 124 12:02:23 -96.870158 2.607684 BFGS: 125 12:02:23 -97.053292 2.513196 BFGS: 126 12:02:23 -97.255076 2.386318 BFGS: 127 12:02:23 -97.496428 2.376256 BFGS: 128 12:02:23 -97.833214 2.486487 BFGS: 129 12:02:23 -98.186711 2.447109 BFGS: 130 12:02:23 -98.576377 2.222419 BFGS: 131 12:02:24 -98.802337 2.033749 BFGS: 132 12:02:24 -98.988541 1.856250 BFGS: 133 12:02:24 -99.151160 1.684627 BFGS: 134 12:02:24 -99.294479 1.516938 BFGS: 135 12:02:24 -99.420226 1.352379 BFGS: 136 12:02:24 -99.529477 1.190655 BFGS: 137 12:02:24 -99.623185 1.031753 BFGS: 138 12:02:25 -99.702368 0.875838 BFGS: 139 12:02:25 -99.768218 0.723248 BFGS: 140 12:02:25 -99.822226 0.574580 BFGS: 141 12:02:25 -99.866373 0.431155 BFGS: 142 12:02:25 -99.903437 0.367462 BFGS: 143 12:02:25 -99.937375 0.380862 BFGS: 144 12:02:25 -99.973687 0.408346 BFGS: 145 12:02:25 -100.019408 0.396867 BFGS: 146 12:02:26 -100.078541 0.405170 BFGS: 147 12:02:26 -100.120498 0.394658 BFGS: 148 12:02:26 -100.158063 0.450501 BFGS: 149 12:02:26 -100.189810 0.487822 BFGS: 150 12:02:26 -100.214733 0.467071 BFGS: 151 12:02:26 -100.243104 0.404165 BFGS: 152 12:02:27 -100.281377 0.304163 BFGS: 153 12:02:27 -100.307750 0.252154 BFGS: 154 12:02:27 -100.328331 0.216682 BFGS: 155 12:02:27 -100.343791 0.179155 BFGS: 156 12:02:27 -100.354116 0.222574 BFGS: 157 12:02:27 -100.358638 0.232467 BFGS: 158 12:02:27 -100.366527 0.191903 BFGS: 159 12:02:28 -100.369803 0.132519 BFGS: 160 12:02:28 -100.371890 0.108996 BFGS: 161 12:02:28 -100.374038 0.121026 BFGS: 162 12:02:28 -100.378070 0.122789 BFGS: 163 12:02:28 -100.383552 0.099017 BFGS: 164 12:02:28 -100.388717 0.109175 BFGS: 165 12:02:28 -100.391515 0.088195 BFGS: 166 12:02:29 -100.392765 0.054467 BFGS: 167 12:02:29 -100.393556 0.042129 BFGS: 168 12:02:29 -100.394072 0.024262 BFGS: 169 12:02:29 -100.394308 0.018848 BFGS: 170 12:02:29 -100.394415 0.011133 BFGS: 171 12:02:29 -100.394476 0.006654 BFGS: 172 12:02:30 -100.394502 0.002892 BFGS: 173 12:02:30 -100.394507 0.000739 BFGS: 174 12:02:30 -100.394507 0.000275 BFGS: 175 12:02:30 -100.394507 0.000126 BFGS: 176 12:02:30 -100.394507 0.000043 BFGS: 177 12:02:31 -100.394507 0.000010 BFGS: 178 12:02:31 -100.394507 0.000003 BFGS: 179 12:02:31 -100.394507 0.000001 BFGS: 180 12:02:31 -100.394507 0.000000 BFGS: 181 12:02:31 -100.394507 0.000000 BFGS: 182 12:02:32 -100.394507 0.000000 BFGS: 183 12:02:32 -100.394507 0.000000 Minimization converged after 183 steps. Maximum force component: 9.555878236486653e-09 eV/Angstrom Maximum stress component: 2.544233548670171e-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 = [[4.00028092e-01 4.00028092e-01 0.00000000e+00] [5.99971908e-01 5.99971908e-01 0.00000000e+00] [9.99719084e-02 9.00028092e-01 5.00000000e-01] [9.00028092e-01 9.99719084e-02 5.00000000e-01] [4.71018456e-01 1.30904939e-01 8.10752129e-33] [5.28981544e-01 8.69095061e-01 8.10752129e-33] [3.69095061e-01 9.71018456e-01 5.00000000e-01] [6.30904939e-01 2.89815438e-02 5.00000000e-01] [2.89815438e-02 6.30904939e-01 5.00000000e-01] [9.71018456e-01 3.69095061e-01 5.00000000e-01] [1.30904939e-01 4.71018456e-01 3.10788316e-32] [8.69095061e-01 5.28981544e-01 0.00000000e+00] [7.55605203e-01 5.21854892e-02 0.00000000e+00] [2.44394797e-01 9.47814511e-01 0.00000000e+00] [4.47814511e-01 2.55605203e-01 5.00000000e-01] [5.52185489e-01 7.44394797e-01 5.00000000e-01] [7.44394797e-01 5.52185489e-01 5.00000000e-01] [2.55605203e-01 4.47814511e-01 5.00000000e-01] [5.21854892e-02 7.55605203e-01 0.00000000e+00] [9.47814511e-01 2.44394797e-01 0.00000000e+00] [1.92775838e-01 1.92775838e-01 2.52354500e-01] [8.07224162e-01 8.07224162e-01 2.52354500e-01] [3.07224162e-01 6.92775838e-01 7.52354500e-01] [6.92775838e-01 3.07224162e-01 7.52354500e-01] [3.07224162e-01 6.92775838e-01 2.47645500e-01] [6.92775838e-01 3.07224162e-01 2.47645500e-01] [1.92775838e-01 1.92775838e-01 7.47645500e-01] [8.07224162e-01 8.07224162e-01 7.47645500e-01]] cellpar = Cell([[8.610312588153246, 8.552694545227809e-36, 2.9742411452128373e-31], [8.461027917894003e-35, 8.610312588153269, -1.0008715430489616e-16], [-2.919940455699056e-32, -5.304206789863367e-17, 4.560932202249228]]) forces = [[ 4.46421800e-09 4.46421800e-09 -5.18925267e-26] [-4.46421800e-09 -4.46421800e-09 5.18925267e-26] [-4.46421800e-09 4.46421800e-09 -5.18925267e-26] [ 4.46421800e-09 -4.46421800e-09 5.18925267e-26] [-1.25240469e-09 -2.36366030e-11 2.74754291e-28] [ 1.25240469e-09 2.36366030e-11 -2.74754291e-28] [ 2.36366030e-11 -1.25240469e-09 1.45580802e-26] [-2.36366030e-11 1.25240469e-09 -1.45580802e-26] [ 1.25240469e-09 -2.36366030e-11 2.74754291e-28] [-1.25240469e-09 2.36366030e-11 -2.74754291e-28] [-2.36366030e-11 -1.25240469e-09 1.45580802e-26] [ 2.36366030e-11 1.25240469e-09 -1.45580802e-26] [-9.55587824e-09 1.56523182e-10 -1.81944147e-27] [ 9.55587824e-09 -1.56523182e-10 1.81944147e-27] [-1.56523182e-10 -9.55587824e-09 1.11078450e-25] [ 1.56523182e-10 9.55587824e-09 -1.11078394e-25] [ 9.55587824e-09 1.56523182e-10 -1.81944147e-27] [-9.55587824e-09 -1.56523182e-10 1.81938526e-27] [ 1.56523182e-10 -9.55587824e-09 1.11078394e-25] [-1.56523182e-10 9.55587824e-09 -1.11078394e-25] [ 4.00496019e-09 4.00496019e-09 -1.97764670e-09] [-4.00496019e-09 -4.00496019e-09 -1.97764670e-09] [-4.00496019e-09 4.00496019e-09 -1.97764670e-09] [ 4.00496019e-09 -4.00496019e-09 -1.97764670e-09] [-4.00496019e-09 4.00496019e-09 1.97764670e-09] [ 4.00496019e-09 -4.00496019e-09 1.97764670e-09] [ 4.00496019e-09 4.00496019e-09 1.97764670e-09] [-4.00496019e-09 -4.00496019e-09 1.97764670e-09]] stress = [ 1.03786797e-10 1.03786797e-10 2.54423355e-10 3.84769417e-26 -6.27737279e-34 -6.96928380e-50] energy per atom = -3.5855181204205437 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0