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 17:37:33 -61.217432 2.4131 BFGS: 1 17:37:33 -61.580294 2.4176 BFGS: 2 17:37:33 -62.127235 2.4218 BFGS: 3 17:37:33 -62.699604 2.4231 BFGS: 4 17:37:33 -63.300662 2.4220 BFGS: 5 17:37:33 -63.933326 2.4190 BFGS: 6 17:37:33 -64.599849 2.4133 BFGS: 7 17:37:33 -65.302111 2.4047 BFGS: 8 17:37:33 -66.042175 2.3947 BFGS: 9 17:37:33 -66.820994 2.4096 BFGS: 10 17:37:33 -67.634423 2.4263 BFGS: 11 17:37:33 -68.472432 2.4447 BFGS: 12 17:37:33 -69.321981 2.4606 BFGS: 13 17:37:33 -70.155511 2.4732 BFGS: 14 17:37:33 -70.945931 2.4829 BFGS: 15 17:37:33 -71.672686 2.4897 BFGS: 16 17:37:33 -72.327261 2.4931 BFGS: 17 17:37:33 -72.912186 2.4938 BFGS: 18 17:37:33 -73.436180 2.4915 BFGS: 19 17:37:33 -73.910361 2.4861 BFGS: 20 17:37:33 -74.345236 2.4777 BFGS: 21 17:37:33 -74.749493 2.4672 BFGS: 22 17:37:33 -75.130191 2.4557 BFGS: 23 17:37:33 -75.492728 2.4429 BFGS: 24 17:37:33 -75.840639 2.4286 BFGS: 25 17:37:33 -76.176053 2.4131 BFGS: 26 17:37:33 -76.500479 2.3969 BFGS: 27 17:37:33 -76.814983 2.3801 BFGS: 28 17:37:33 -77.120256 2.3629 BFGS: 29 17:37:33 -77.416714 2.3454 BFGS: 30 17:37:33 -77.704568 2.3273 BFGS: 31 17:37:33 -77.983895 2.3089 BFGS: 32 17:37:33 -78.254793 2.2902 BFGS: 33 17:37:33 -78.517438 2.2714 BFGS: 34 17:37:33 -78.772101 2.2526 BFGS: 35 17:37:34 -79.019115 2.2337 BFGS: 36 17:37:34 -79.258846 2.2149 BFGS: 37 17:37:34 -79.491719 2.1962 BFGS: 38 17:37:34 -79.718236 2.1776 BFGS: 39 17:37:34 -79.938935 2.1587 BFGS: 40 17:37:34 -80.154390 2.1397 BFGS: 41 17:37:34 -80.365190 2.1203 BFGS: 42 17:37:34 -80.571911 2.1008 BFGS: 43 17:37:34 -80.775097 2.0810 BFGS: 44 17:37:34 -80.975255 2.0611 BFGS: 45 17:37:34 -81.172887 2.0410 BFGS: 46 17:37:34 -81.368469 2.0208 BFGS: 47 17:37:34 -81.562444 2.0004 BFGS: 48 17:37:34 -81.755215 1.9798 BFGS: 49 17:37:34 -81.947143 1.9591 BFGS: 50 17:37:34 -82.138540 1.9382 BFGS: 51 17:37:34 -82.329687 1.9171 BFGS: 52 17:37:34 -82.520890 1.8971 BFGS: 53 17:37:34 -82.712411 1.8783 BFGS: 54 17:37:34 -82.904449 1.8602 BFGS: 55 17:37:34 -83.097138 1.8427 BFGS: 56 17:37:34 -83.290592 1.8257 BFGS: 57 17:37:34 -83.484907 1.8092 BFGS: 58 17:37:34 -83.680167 1.7933 BFGS: 59 17:37:34 -83.876458 1.7784 BFGS: 60 17:37:34 -84.073821 1.7642 BFGS: 61 17:37:34 -84.272187 1.7505 BFGS: 62 17:37:34 -84.471444 1.7368 BFGS: 63 17:37:34 -84.671495 1.7228 BFGS: 64 17:37:34 -84.872259 1.7084 BFGS: 65 17:37:34 -85.073653 1.6935 BFGS: 66 17:37:34 -85.275605 1.6780 BFGS: 67 17:37:34 -85.478050 1.6620 BFGS: 68 17:37:34 -85.680931 1.6454 BFGS: 69 17:37:34 -85.884207 1.6283 BFGS: 70 17:37:34 -86.087848 1.6108 BFGS: 71 17:37:34 -86.291836 1.5928 BFGS: 72 17:37:34 -86.496168 1.5743 BFGS: 73 17:37:34 -86.700896 1.5885 BFGS: 74 17:37:34 -86.906112 1.6244 BFGS: 75 17:37:34 -87.111903 1.6605 BFGS: 76 17:37:34 -87.318349 1.6968 BFGS: 77 17:37:34 -87.525504 1.7332 BFGS: 78 17:37:34 -87.733413 1.7700 BFGS: 79 17:37:34 -87.942107 1.8070 BFGS: 80 17:37:34 -88.151607 1.8443 BFGS: 81 17:37:34 -88.361874 1.8816 BFGS: 82 17:37:34 -88.572877 1.9189 BFGS: 83 17:37:34 -88.784597 1.9562 BFGS: 84 17:37:34 -88.997019 1.9935 BFGS: 85 17:37:34 -89.210136 2.0308 BFGS: 86 17:37:34 -89.423949 2.0683 BFGS: 87 17:37:34 -89.638462 2.1057 BFGS: 88 17:37:34 -89.853609 2.1427 BFGS: 89 17:37:34 -90.069273 2.1791 BFGS: 90 17:37:34 -90.285330 2.2149 BFGS: 91 17:37:34 -90.501612 2.2501 BFGS: 92 17:37:34 -90.717909 2.2848 BFGS: 93 17:37:34 -90.934012 2.3190 BFGS: 94 17:37:34 -91.149726 2.3529 BFGS: 95 17:37:34 -91.364886 2.3864 BFGS: 96 17:37:34 -91.579340 2.4198 BFGS: 97 17:37:34 -91.792937 2.4532 BFGS: 98 17:37:34 -92.005531 2.4865 BFGS: 99 17:37:34 -92.216986 2.5198 BFGS: 100 17:37:34 -92.427178 2.5531 BFGS: 101 17:37:34 -92.636003 2.5864 BFGS: 102 17:37:34 -92.843376 2.6197 BFGS: 103 17:37:34 -93.049237 2.6530 BFGS: 104 17:37:34 -93.253553 2.6860 BFGS: 105 17:37:34 -93.456241 2.7174 BFGS: 106 17:37:34 -93.657126 2.7469 BFGS: 107 17:37:34 -93.855983 2.7743 BFGS: 108 17:37:34 -94.052570 2.7992 BFGS: 109 17:37:34 -94.246678 2.8214 BFGS: 110 17:37:34 -94.438162 2.8408 BFGS: 111 17:37:34 -94.626899 2.8570 BFGS: 112 17:37:34 -94.812748 2.8698 BFGS: 113 17:37:34 -94.995584 2.8788 BFGS: 114 17:37:34 -95.175368 2.8841 BFGS: 115 17:37:34 -95.352118 2.8854 BFGS: 116 17:37:34 -95.525937 2.8823 BFGS: 117 17:37:34 -95.697031 2.8746 BFGS: 118 17:37:34 -95.865714 2.8616 BFGS: 119 17:37:34 -96.032421 2.8426 BFGS: 120 17:37:34 -96.197771 2.8165 BFGS: 121 17:37:34 -96.362640 2.7821 BFGS: 122 17:37:34 -96.528319 2.7377 BFGS: 123 17:37:34 -96.696711 2.6807 BFGS: 124 17:37:34 -96.870158 2.6077 BFGS: 125 17:37:34 -97.053292 2.5132 BFGS: 126 17:37:34 -97.255076 2.3863 BFGS: 127 17:37:34 -97.496428 2.3763 BFGS: 128 17:37:34 -97.833214 2.4865 BFGS: 129 17:37:34 -98.186711 2.4471 BFGS: 130 17:37:34 -98.576377 2.2224 BFGS: 131 17:37:34 -98.802337 2.0337 BFGS: 132 17:37:34 -98.988541 1.8562 BFGS: 133 17:37:34 -99.151160 1.6846 BFGS: 134 17:37:34 -99.294479 1.5169 BFGS: 135 17:37:34 -99.420226 1.3524 BFGS: 136 17:37:34 -99.529477 1.1907 BFGS: 137 17:37:34 -99.623185 1.0318 BFGS: 138 17:37:34 -99.702368 0.8758 BFGS: 139 17:37:34 -99.768218 0.7232 BFGS: 140 17:37:34 -99.822226 0.5746 BFGS: 141 17:37:35 -99.866373 0.4312 BFGS: 142 17:37:35 -99.903437 0.3675 BFGS: 143 17:37:35 -99.937375 0.3809 BFGS: 144 17:37:35 -99.973687 0.4083 BFGS: 145 17:37:35 -100.019408 0.3969 BFGS: 146 17:37:35 -100.078541 0.4052 BFGS: 147 17:37:35 -100.120498 0.3947 BFGS: 148 17:37:35 -100.158063 0.4505 BFGS: 149 17:37:35 -100.189810 0.4878 BFGS: 150 17:37:35 -100.214733 0.4671 BFGS: 151 17:37:35 -100.243104 0.4042 BFGS: 152 17:37:35 -100.281377 0.3042 BFGS: 153 17:37:35 -100.307750 0.2522 BFGS: 154 17:37:35 -100.328331 0.2167 BFGS: 155 17:37:35 -100.343791 0.1792 BFGS: 156 17:37:35 -100.354116 0.2226 BFGS: 157 17:37:35 -100.358638 0.2325 BFGS: 158 17:37:35 -100.366527 0.1919 BFGS: 159 17:37:35 -100.369803 0.1325 BFGS: 160 17:37:35 -100.371890 0.1090 BFGS: 161 17:37:35 -100.374038 0.1210 BFGS: 162 17:37:35 -100.378070 0.1228 BFGS: 163 17:37:35 -100.383552 0.0990 BFGS: 164 17:37:35 -100.388717 0.1092 BFGS: 165 17:37:35 -100.391515 0.0882 BFGS: 166 17:37:35 -100.392765 0.0545 BFGS: 167 17:37:35 -100.393556 0.0421 BFGS: 168 17:37:35 -100.394072 0.0243 BFGS: 169 17:37:35 -100.394308 0.0188 BFGS: 170 17:37:35 -100.394415 0.0111 BFGS: 171 17:37:35 -100.394476 0.0067 BFGS: 172 17:37:35 -100.394502 0.0029 BFGS: 173 17:37:35 -100.394507 0.0007 BFGS: 174 17:37:35 -100.394507 0.0003 BFGS: 175 17:37:35 -100.394507 0.0001 BFGS: 176 17:37:35 -100.394507 0.0000 BFGS: 177 17:37:35 -100.394507 0.0000 BFGS: 178 17:37:35 -100.394507 0.0000 BFGS: 179 17:37:35 -100.394507 0.0000 BFGS: 180 17:37:35 -100.394507 0.0000 BFGS: 181 17:37:35 -100.394507 0.0000 BFGS: 182 17:37:35 -100.394507 0.0000 BFGS: 183 17:37:35 -100.394507 0.0000 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