element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 16:21:41 266.340157 58.231873 BFGS: 1 16:21:41 224.655159 43.874383 BFGS: 2 16:21:41 200.044855 35.974254 BFGS: 3 16:21:42 185.439142 31.550460 BFGS: 4 16:21:42 174.903036 28.508171 BFGS: 5 16:21:42 166.583213 26.206330 BFGS: 6 16:21:42 159.656664 24.369648 BFGS: 7 16:21:42 153.689011 22.847958 BFGS: 8 16:21:42 148.422131 21.552502 BFGS: 9 16:21:42 143.698392 20.428296 BFGS: 10 16:21:42 139.412904 19.440072 BFGS: 11 16:21:42 135.482036 18.560303 BFGS: 12 16:21:42 131.844447 17.768925 BFGS: 13 16:21:42 128.453635 17.050877 BFGS: 14 16:21:42 125.274348 16.394232 BFGS: 15 16:21:42 122.278150 15.790211 BFGS: 16 16:21:43 119.442032 15.231644 BFGS: 17 16:21:43 116.747107 14.713176 BFGS: 18 16:21:43 114.177734 14.229710 BFGS: 19 16:21:43 111.720917 13.776749 BFGS: 20 16:21:43 109.365439 13.350934 BFGS: 21 16:21:43 107.101724 12.949358 BFGS: 22 16:21:43 104.921515 12.569499 BFGS: 23 16:21:43 102.817622 12.209160 BFGS: 24 16:21:43 100.783734 11.866414 BFGS: 25 16:21:43 98.814267 11.539562 BFGS: 26 16:21:43 96.904244 11.227097 BFGS: 27 16:21:43 95.049208 10.927671 BFGS: 28 16:21:43 93.245136 10.640076 BFGS: 29 16:21:43 91.488386 10.363221 BFGS: 30 16:21:43 89.775646 10.096118 BFGS: 31 16:21:43 88.103891 9.837870 BFGS: 32 16:21:43 86.470357 9.587659 BFGS: 33 16:21:43 84.872511 9.344741 BFGS: 34 16:21:44 83.308036 9.108436 BFGS: 35 16:21:44 81.774814 8.878129 BFGS: 36 16:21:44 80.270913 8.653260 BFGS: 37 16:21:44 78.794582 8.433325 BFGS: 38 16:21:44 77.344242 8.217873 BFGS: 39 16:21:44 75.918474 8.006507 BFGS: 40 16:21:44 74.515785 7.798843 BFGS: 41 16:21:44 73.134828 7.598213 BFGS: 42 16:21:44 71.774668 7.413096 BFGS: 43 16:21:44 70.434529 7.231369 BFGS: 44 16:21:44 69.113789 7.052806 BFGS: 45 16:21:44 67.811970 6.877224 BFGS: 46 16:21:44 66.528731 6.704477 BFGS: 47 16:21:44 65.263859 6.534454 BFGS: 48 16:21:44 64.017258 6.379227 BFGS: 49 16:21:44 62.788943 6.250226 BFGS: 50 16:21:44 61.578662 6.123490 BFGS: 51 16:21:44 60.385162 5.998767 BFGS: 52 16:21:44 59.208564 5.876019 BFGS: 53 16:21:44 58.049204 5.755253 BFGS: 54 16:21:44 56.907485 5.636653 BFGS: 55 16:21:44 55.784112 5.520690 BFGS: 56 16:21:45 54.679923 5.408471 BFGS: 57 16:21:45 53.594572 5.300908 BFGS: 58 16:21:45 52.528434 5.195325 BFGS: 59 16:21:45 51.481933 5.091741 BFGS: 60 16:21:45 50.455487 4.990166 BFGS: 61 16:21:45 49.449491 4.890603 BFGS: 62 16:21:45 48.464309 4.793041 BFGS: 63 16:21:45 47.500262 4.697464 BFGS: 64 16:21:45 46.557558 4.604381 BFGS: 65 16:21:45 45.635485 4.514226 BFGS: 66 16:21:45 44.733653 4.425973 BFGS: 67 16:21:45 43.852178 4.339577 BFGS: 68 16:21:46 42.991120 4.254985 BFGS: 69 16:21:46 42.150479 4.172142 BFGS: 70 16:21:46 41.330204 4.090990 BFGS: 71 16:21:46 40.530194 4.011470 BFGS: 72 16:21:46 39.750297 3.933518 BFGS: 73 16:21:46 38.989910 3.865602 BFGS: 74 16:21:46 38.247270 3.810186 BFGS: 75 16:21:46 37.522364 3.756041 BFGS: 76 16:21:46 36.814718 3.703082 BFGS: 77 16:21:46 36.123864 3.651233 BFGS: 78 16:21:46 35.449339 3.600424 BFGS: 79 16:21:46 34.790686 3.550783 BFGS: 80 16:21:46 34.147155 3.504839 BFGS: 81 16:21:46 33.518296 3.459713 BFGS: 82 16:21:46 32.903646 3.416615 BFGS: 83 16:21:46 32.302836 3.374478 BFGS: 84 16:21:46 31.715518 3.332985 BFGS: 85 16:21:46 31.141324 3.292097 BFGS: 86 16:21:46 30.579876 3.251797 BFGS: 87 16:21:46 30.030532 3.212046 BFGS: 88 16:21:46 29.492837 3.173213 BFGS: 89 16:21:47 28.966807 3.135239 BFGS: 90 16:21:47 28.452304 3.097652 BFGS: 91 16:21:47 27.949023 3.060431 BFGS: 92 16:21:47 27.456675 3.023557 BFGS: 93 16:21:47 26.974976 2.987016 BFGS: 94 16:21:47 26.503654 2.950794 BFGS: 95 16:21:47 26.042444 2.914878 BFGS: 96 16:21:47 25.591088 2.879259 BFGS: 97 16:21:47 25.149338 2.843928 BFGS: 98 16:21:47 24.716953 2.808876 BFGS: 99 16:21:47 24.293697 2.774097 BFGS: 100 16:21:47 23.879343 2.739584 BFGS: 101 16:21:47 23.473667 2.705410 BFGS: 102 16:21:47 23.076101 2.672161 BFGS: 103 16:21:47 22.686045 2.639092 BFGS: 104 16:21:47 22.303326 2.606203 BFGS: 105 16:21:47 21.927779 2.573491 BFGS: 106 16:21:47 21.559124 2.542127 BFGS: 107 16:21:47 21.196541 2.511824 BFGS: 108 16:21:47 20.839721 2.481752 BFGS: 109 16:21:47 20.488517 2.451909 BFGS: 110 16:21:47 20.142788 2.422294 BFGS: 111 16:21:47 19.802396 2.393142 BFGS: 112 16:21:48 19.467015 2.364977 BFGS: 113 16:21:48 19.136387 2.337041 BFGS: 114 16:21:48 18.810407 2.309333 BFGS: 115 16:21:48 18.488974 2.281852 BFGS: 116 16:21:48 18.171877 2.255181 BFGS: 117 16:21:48 17.858714 2.228950 BFGS: 118 16:21:48 17.549392 2.202940 BFGS: 119 16:21:48 17.243844 2.177150 BFGS: 120 16:21:48 16.942013 2.151577 BFGS: 121 16:21:48 16.643844 2.126215 BFGS: 122 16:21:48 16.349291 2.101062 BFGS: 123 16:21:48 16.058312 2.076114 BFGS: 124 16:21:48 15.770869 2.051367 BFGS: 125 16:21:48 15.486930 2.026816 BFGS: 126 16:21:48 15.206345 2.002450 BFGS: 127 16:21:48 14.928782 1.978267 BFGS: 128 16:21:48 14.654207 1.954262 BFGS: 129 16:21:48 14.382611 1.930589 BFGS: 130 16:21:48 14.113860 1.908115 BFGS: 131 16:21:48 13.847797 1.885789 BFGS: 132 16:21:49 13.584418 1.863603 BFGS: 133 16:21:49 13.323723 1.841555 BFGS: 134 16:21:49 13.065712 1.819639 BFGS: 135 16:21:49 12.810389 1.797850 BFGS: 136 16:21:49 12.557759 1.776182 BFGS: 137 16:21:49 12.307829 1.754631 BFGS: 138 16:21:49 12.060606 1.733191 BFGS: 139 16:21:49 11.816098 1.711857 BFGS: 140 16:21:50 11.574316 1.690625 BFGS: 141 16:21:50 11.335269 1.669488 BFGS: 142 16:21:50 11.098967 1.648441 BFGS: 143 16:21:50 10.865421 1.627479 BFGS: 144 16:21:50 10.634640 1.606598 BFGS: 145 16:21:50 10.406635 1.585792 BFGS: 146 16:21:50 10.181416 1.565057 BFGS: 147 16:21:50 9.958991 1.544387 BFGS: 148 16:21:50 9.739369 1.523778 BFGS: 149 16:21:50 9.522560 1.503225 BFGS: 150 16:21:50 9.308569 1.482724 BFGS: 151 16:21:50 9.097405 1.462271 BFGS: 152 16:21:50 8.889073 1.441863 BFGS: 153 16:21:50 8.683578 1.421494 BFGS: 154 16:21:50 8.480925 1.401161 BFGS: 155 16:21:50 8.281118 1.380862 BFGS: 156 16:21:50 8.084158 1.360593 BFGS: 157 16:21:50 7.890049 1.340350 BFGS: 158 16:21:50 7.698791 1.320131 BFGS: 159 16:21:50 7.510383 1.299934 BFGS: 160 16:21:50 7.324826 1.279756 BFGS: 161 16:21:50 7.142117 1.259595 BFGS: 162 16:21:50 6.962253 1.239450 BFGS: 163 16:21:50 6.785232 1.219318 BFGS: 164 16:21:50 6.611049 1.199198 BFGS: 165 16:21:50 6.439699 1.179089 BFGS: 166 16:21:50 6.271176 1.158989 BFGS: 167 16:21:50 6.105474 1.138899 BFGS: 168 16:21:50 5.942585 1.118818 BFGS: 169 16:21:50 5.782501 1.098745 BFGS: 170 16:21:50 5.625213 1.078680 BFGS: 171 16:21:50 5.470713 1.058622 BFGS: 172 16:21:50 5.318990 1.038573 BFGS: 173 16:21:50 5.170034 1.018533 BFGS: 174 16:21:50 5.023834 0.998502 BFGS: 175 16:21:50 4.880377 0.978481 BFGS: 176 16:21:51 4.739653 0.958471 BFGS: 177 16:21:51 4.601649 0.938472 BFGS: 178 16:21:51 4.466351 0.918487 BFGS: 179 16:21:51 4.333746 0.898515 BFGS: 180 16:21:51 4.203821 0.878560 BFGS: 181 16:21:51 4.076561 0.858622 BFGS: 182 16:21:51 3.951953 0.838702 BFGS: 183 16:21:51 3.829981 0.818804 BFGS: 184 16:21:51 3.710631 0.798928 BFGS: 185 16:21:51 3.593887 0.779076 BFGS: 186 16:21:51 3.479733 0.759251 BFGS: 187 16:21:51 3.368155 0.739454 BFGS: 188 16:21:51 3.259136 0.719689 BFGS: 189 16:21:51 3.152660 0.699956 BFGS: 190 16:21:51 3.048710 0.680259 BFGS: 191 16:21:51 2.947271 0.660599 BFGS: 192 16:21:51 2.848325 0.647499 BFGS: 193 16:21:51 2.751855 0.635242 BFGS: 194 16:21:51 2.657845 0.623057 BFGS: 195 16:21:51 2.566277 0.610943 BFGS: 196 16:21:51 2.477133 0.598899 BFGS: 197 16:21:51 2.390396 0.586925 BFGS: 198 16:21:51 2.306047 0.575033 BFGS: 199 16:21:51 2.223773 0.563365 BFGS: 200 16:21:51 2.143415 0.551750 BFGS: 201 16:21:51 2.064964 0.540187 BFGS: 202 16:21:51 1.988412 0.528675 BFGS: 203 16:21:51 1.913750 0.517213 BFGS: 204 16:21:51 1.840970 0.505801 BFGS: 205 16:21:51 1.770061 0.494437 BFGS: 206 16:21:51 1.701017 0.483121 BFGS: 207 16:21:51 1.633631 0.472839 BFGS: 208 16:21:51 1.567767 0.462668 BFGS: 209 16:21:51 1.503436 0.452495 BFGS: 210 16:21:51 1.440633 0.442318 BFGS: 211 16:21:51 1.379354 0.432138 BFGS: 212 16:21:51 1.319594 0.421956 BFGS: 213 16:21:52 1.261350 0.411772 BFGS: 214 16:21:52 1.204619 0.401585 BFGS: 215 16:21:52 1.149398 0.391397 BFGS: 216 16:21:52 1.095684 0.381207 BFGS: 217 16:21:52 1.043476 0.371016 BFGS: 218 16:21:52 0.992772 0.360824 BFGS: 219 16:21:52 0.943570 0.350631 BFGS: 220 16:21:52 0.895869 0.340437 BFGS: 221 16:21:52 0.849667 0.330244 BFGS: 222 16:21:52 0.804964 0.320050 BFGS: 223 16:21:52 0.761760 0.309858 BFGS: 224 16:21:52 0.720052 0.299666 BFGS: 225 16:21:52 0.679842 0.289476 BFGS: 226 16:21:52 0.641090 0.279288 BFGS: 227 16:21:52 0.603757 0.269100 BFGS: 228 16:21:52 0.567854 0.258913 BFGS: 229 16:21:53 0.533388 0.251828 BFGS: 230 16:21:53 0.500364 0.246110 BFGS: 231 16:21:53 0.468644 0.240302 BFGS: 232 16:21:53 0.438177 0.234424 BFGS: 233 16:21:53 0.408964 0.228476 BFGS: 234 16:21:53 0.381004 0.222463 BFGS: 235 16:21:54 0.354299 0.216387 BFGS: 236 16:21:54 0.328850 0.210252 BFGS: 237 16:21:54 0.304656 0.204061 BFGS: 238 16:21:54 0.281574 0.197821 BFGS: 239 16:21:54 0.259551 0.191580 BFGS: 240 16:21:54 0.238591 0.185341 BFGS: 241 16:21:54 0.218693 0.179113 BFGS: 242 16:21:54 0.199861 0.172900 BFGS: 243 16:21:54 0.182097 0.166712 BFGS: 244 16:21:54 0.165326 0.159377 BFGS: 245 16:21:54 0.149390 0.151683 BFGS: 246 16:21:54 0.134304 0.144048 BFGS: 247 16:21:54 0.120070 0.136478 BFGS: 248 16:21:54 0.106691 0.128974 BFGS: 249 16:21:55 0.094169 0.121542 BFGS: 250 16:21:55 0.082509 0.114187 BFGS: 251 16:21:55 0.071714 0.106917 BFGS: 252 16:21:55 0.061786 0.099741 BFGS: 253 16:21:55 0.052730 0.092671 BFGS: 254 16:21:55 0.044550 0.085721 BFGS: 255 16:21:55 0.037248 0.078913 BFGS: 256 16:21:55 0.030828 0.072271 BFGS: 257 16:21:55 0.025245 0.065189 BFGS: 258 16:21:55 0.020322 0.057787 BFGS: 259 16:21:55 0.016052 0.050562 BFGS: 260 16:21:55 0.012373 0.045120 BFGS: 261 16:21:56 0.009251 0.040509 BFGS: 262 16:21:56 0.006678 0.034965 BFGS: 263 16:21:56 0.004650 0.029362 BFGS: 264 16:21:56 0.003037 0.023726 BFGS: 265 16:21:56 0.001816 0.018094 BFGS: 266 16:21:56 0.001083 0.012448 BFGS: 267 16:21:56 0.000829 0.015027 BFGS: 268 16:21:56 0.000811 0.015030 BFGS: 269 16:21:56 0.000292 0.010706 BFGS: 270 16:21:56 0.000068 0.005157 BFGS: 271 16:21:56 0.000000 0.000049 BFGS: 272 16:21:57 0.000000 0.000000 BFGS: 273 16:21:57 -0.000000 0.000000 Minimization converged after 273 steps. Maximum force component: 2.1941357885451064e-13 eV/Angstrom Maximum stress component: 1.3296757349903652e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[2.96839712e-01 3.59214751e-34 6.75977341e-01] [7.03160288e-01 2.73003211e-33 3.24022659e-01] [7.96839712e-01 5.00000000e-01 6.75977341e-01] [2.03160288e-01 5.00000000e-01 3.24022659e-01] [1.16175018e-01 0.00000000e+00 2.18365049e-01] [8.83824982e-01 0.00000000e+00 7.81634951e-01] [6.16175018e-01 5.00000000e-01 2.18365049e-01] [3.83824982e-01 5.00000000e-01 7.81634951e-01] [4.10235395e-01 7.98409934e-01 2.44829914e-01] [5.89764605e-01 7.98409934e-01 7.55170086e-01] [9.10235395e-01 2.98409934e-01 2.44829914e-01] [8.97646047e-02 2.98409934e-01 7.55170086e-01] [5.89764605e-01 2.01590066e-01 7.55170086e-01] [4.10235395e-01 2.01590066e-01 2.44829914e-01] [8.97646047e-02 7.01590066e-01 7.55170086e-01] [9.10235395e-01 7.01590066e-01 2.44829914e-01]] cellpar = Cell([[17.557779185484804, -5.060948775676157e-18, 0.3390409790183295], [-7.818059168073868e-18, 16.084500459887767, -2.2552419781785135e-18], [0.28634994069925035, 2.250402875659052e-18, 10.967771213117395]]) forces = [[-8.73633585e-14 7.22358526e-32 2.19413579e-13] [ 8.73633585e-14 -7.22358526e-32 -2.19413579e-13] [-8.73633585e-14 7.22358526e-32 2.19413579e-13] [ 8.73633585e-14 -7.22358526e-32 -2.19413579e-13] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.36816792e-14 -7.58422814e-14 -1.09706789e-13] [-4.36816792e-14 -7.58422814e-14 1.09706789e-13] [ 4.36816792e-14 -7.58422814e-14 -1.09706789e-13] [-4.36816792e-14 -7.58422814e-14 1.09706789e-13] [-4.36816792e-14 7.58422814e-14 1.09706789e-13] [ 4.36816792e-14 7.58422814e-14 -1.09706789e-13] [-4.36816792e-14 7.58422814e-14 1.09706789e-13] [ 4.36816792e-14 7.58422814e-14 -1.09706789e-13]] stress = [-2.10803289e-16 -6.35479447e-16 -1.32967573e-15 2.38182025e-34 5.29433677e-16 1.63066831e-34] energy per atom = -1.3877787807814457e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0