element(s): ['Se'] AFLOW prototype label: A_mP64_14_16e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.6398', '0.95673218', '0.66356347', '92.8661', '0.81843352', '0.14350328', '0.95187146', '0.77184092', '0.28914902', '0.8911068', '0.64810345', '0.32162398', '0.0055018495', '0.52892611', '0.29738021', '0.86062347', '0.47199229', '0.15456911', '0.90367975', '0.52431815', '0.05141916', '0.75335196', '0.64443626', '0.97691932', '0.85265432', '0.77067826', '0.045833136', '0.78382115', '0.91386956', '0.49007414', '0.84688763', '0.99509758', '0.60377579', '0.75223374', '0.013615829', '0.72148261', '0.9038959', '0.90897342', '0.83249907', '0.85624595', '0.79542569', '0.8064292', '0.99297725', '0.68708848', '0.73219851', '0.86622017', '0.69226405', '0.57894997', '0.92293434', '0.77042875', '0.50520873', '0.76513507'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0.18156648 0.14350328 0.22969502] [0.22815908 0.28914902 0.33705228] [0.35189655 0.32162398 0.3463947 ] [0.47107389 0.29738021 0.61045042] [0.52800771 0.15456911 0.62432796] [0.47568185 0.05141916 0.72232989] [0.35556374 0.97691932 0.50290942] [0.22932174 0.04583314 0.44550059] [0.08613044 0.49007414 0.23924281] [0.00490242 0.60377579 0.25266868] [0.98638417 0.72148261 0.08248827] [0.09102658 0.83249907 0.23478063] [0.20457431 0.8064292 0.21159706] [0.31291152 0.73219851 0.44669135] [0.30773595 0.57894997 0.38480161] [0.22957125 0.50520873 0.46443618]] spacegroup = 14 cell = [[19.1973, 0, 0], [0, 14.9631, 0], [-6.0330659930414, 0, 8.4442287228383]] ========================================= Step Time Energy fmax BFGS: 0 16:26:06 -164.046218 2.5467 BFGS: 1 16:26:06 -166.812164 2.7996 BFGS: 2 16:26:06 -170.238807 3.2835 BFGS: 3 16:26:06 -173.108237 3.3747 BFGS: 4 16:26:06 -175.557952 3.5479 BFGS: 5 16:26:06 -177.872678 3.9062 BFGS: 6 16:26:07 -180.136722 3.8954 BFGS: 7 16:26:07 -182.381528 3.3028 BFGS: 8 16:26:07 -184.727325 4.0424 BFGS: 9 16:26:07 -186.828143 3.3029 BFGS: 10 16:26:07 -188.498981 2.7343 BFGS: 11 16:26:07 -190.120732 2.6497 BFGS: 12 16:26:07 -191.613172 2.6830 BFGS: 13 16:26:07 -193.064888 2.6705 BFGS: 14 16:26:07 -194.284330 2.4139 BFGS: 15 16:26:07 -195.466565 2.2577 BFGS: 16 16:26:07 -196.661943 2.3905 BFGS: 17 16:26:07 -197.859512 2.4915 BFGS: 18 16:26:07 -198.996011 2.4781 BFGS: 19 16:26:07 -200.180456 2.3373 BFGS: 20 16:26:07 -201.382902 2.2401 BFGS: 21 16:26:07 -202.516908 2.5578 BFGS: 22 16:26:07 -204.203021 2.5627 BFGS: 23 16:26:07 -205.517802 2.7907 BFGS: 24 16:26:07 -206.841382 2.8900 BFGS: 25 16:26:07 -208.331380 2.8284 BFGS: 26 16:26:07 -209.637616 3.1405 BFGS: 27 16:26:07 -210.871706 2.9263 BFGS: 28 16:26:07 -211.986103 2.9815 BFGS: 29 16:26:07 -213.063270 2.9795 BFGS: 30 16:26:07 -214.101399 2.7129 BFGS: 31 16:26:07 -215.025339 2.2048 BFGS: 32 16:26:07 -216.016301 2.0055 BFGS: 33 16:26:07 -217.051316 2.6518 BFGS: 34 16:26:08 -218.667899 3.5490 BFGS: 35 16:26:08 -220.160633 3.7306 BFGS: 36 16:26:08 -221.216512 2.6302 BFGS: 37 16:26:08 -222.070157 2.7447 BFGS: 38 16:26:08 -222.922269 2.6554 BFGS: 39 16:26:08 -223.598217 2.3828 BFGS: 40 16:26:08 -224.287098 1.9073 BFGS: 41 16:26:08 -224.873561 1.5026 BFGS: 42 16:26:08 -225.426471 1.5730 BFGS: 43 16:26:08 -225.907724 1.7042 BFGS: 44 16:26:08 -226.388331 1.8039 BFGS: 45 16:26:08 -226.828757 1.9532 BFGS: 46 16:26:08 -227.272406 1.9763 BFGS: 47 16:26:08 -227.706711 2.0158 BFGS: 48 16:26:08 -228.143294 1.9949 BFGS: 49 16:26:08 -228.576826 1.9687 BFGS: 50 16:26:08 -229.008733 1.9401 BFGS: 51 16:26:08 -229.435626 1.8266 BFGS: 52 16:26:09 -229.853522 1.7259 BFGS: 53 16:26:09 -230.260616 1.6948 BFGS: 54 16:26:09 -230.658970 1.6735 BFGS: 55 16:26:09 -231.045995 1.6405 BFGS: 56 16:26:09 -231.420842 1.6111 BFGS: 57 16:26:09 -231.785543 1.6063 BFGS: 58 16:26:09 -232.140250 1.5946 BFGS: 59 16:26:09 -232.484334 1.5769 BFGS: 60 16:26:09 -232.819760 1.5574 BFGS: 61 16:26:09 -233.147866 1.4924 BFGS: 62 16:26:09 -233.429007 1.2048 BFGS: 63 16:26:09 -233.660361 1.1920 BFGS: 64 16:26:09 -233.958256 1.1793 BFGS: 65 16:26:09 -234.187632 1.0972 BFGS: 66 16:26:09 -234.435834 1.1399 BFGS: 67 16:26:09 -234.680949 1.2133 BFGS: 68 16:26:09 -234.924283 1.2918 BFGS: 69 16:26:09 -235.177743 1.3176 BFGS: 70 16:26:09 -235.441076 1.2072 BFGS: 71 16:26:10 -235.680816 1.1634 BFGS: 72 16:26:10 -235.906393 1.2168 BFGS: 73 16:26:10 -236.203784 1.0476 BFGS: 74 16:26:10 -236.450505 0.7992 BFGS: 75 16:26:10 -236.672504 0.7365 BFGS: 76 16:26:10 -236.851611 0.8782 BFGS: 77 16:26:10 -237.015092 0.9813 BFGS: 78 16:26:10 -237.177908 1.0231 BFGS: 79 16:26:10 -237.302866 0.9990 BFGS: 80 16:26:10 -237.459994 0.9338 BFGS: 81 16:26:10 -237.587920 0.8545 BFGS: 82 16:26:11 -237.713354 0.8329 BFGS: 83 16:26:11 -237.822810 0.7937 BFGS: 84 16:26:11 -237.934719 0.7798 BFGS: 85 16:26:11 -238.038738 0.7516 BFGS: 86 16:26:11 -238.154658 0.7506 BFGS: 87 16:26:11 -238.258014 0.7352 BFGS: 88 16:26:11 -238.367289 0.7083 BFGS: 89 16:26:11 -238.472215 0.6859 BFGS: 90 16:26:11 -238.576477 0.6689 BFGS: 91 16:26:11 -238.679140 0.6548 BFGS: 92 16:26:11 -238.782916 0.6470 BFGS: 93 16:26:11 -238.886710 0.6540 BFGS: 94 16:26:11 -238.991183 0.7650 BFGS: 95 16:26:12 -239.101946 0.8913 BFGS: 96 16:26:12 -239.220609 1.0366 BFGS: 97 16:26:12 -239.349126 1.2103 BFGS: 98 16:26:12 -239.489941 1.4094 BFGS: 99 16:26:12 -239.643140 1.5242 BFGS: 100 16:26:12 -239.802269 1.8712 BFGS: 101 16:26:12 -239.954145 2.3035 BFGS: 102 16:26:12 -240.136790 1.9778 BFGS: 103 16:26:12 -240.308444 2.1031 BFGS: 104 16:26:12 -240.458232 2.2687 BFGS: 105 16:26:12 -240.591849 2.3843 BFGS: 106 16:26:13 -240.706216 2.4429 BFGS: 107 16:26:13 -240.810420 2.4248 BFGS: 108 16:26:13 -240.946289 2.2995 BFGS: 109 16:26:13 -241.060502 2.1555 BFGS: 110 16:26:13 -241.178902 1.9927 BFGS: 111 16:26:14 -241.283920 1.8793 BFGS: 112 16:26:14 -241.391879 1.7548 BFGS: 113 16:26:14 -241.494063 1.5771 BFGS: 114 16:26:14 -241.631427 1.6032 BFGS: 115 16:26:14 -241.752141 1.8450 BFGS: 116 16:26:14 -241.886968 2.1053 BFGS: 117 16:26:14 -242.032738 2.2854 BFGS: 118 16:26:15 -242.281025 2.4053 BFGS: 119 16:26:15 -243.038585 2.7700 BFGS: 120 16:26:15 -243.609441 2.6488 BFGS: 121 16:26:15 -243.990847 2.5757 BFGS: 122 16:26:15 -244.333673 2.6550 BFGS: 123 16:26:15 -244.549805 2.2678 BFGS: 124 16:26:16 -244.719115 2.2280 BFGS: 125 16:26:16 -244.864952 1.9677 BFGS: 126 16:26:16 -244.983775 2.0864 BFGS: 127 16:26:16 -245.087415 2.1674 BFGS: 128 16:26:16 -245.185137 2.1886 BFGS: 129 16:26:16 -245.279615 2.1491 BFGS: 130 16:26:16 -245.368921 2.3307 BFGS: 131 16:26:16 -245.456914 2.2512 BFGS: 132 16:26:16 -245.528432 2.2523 BFGS: 133 16:26:16 -245.589375 2.1844 BFGS: 134 16:26:16 -245.640819 2.1374 BFGS: 135 16:26:16 -245.692250 2.1045 BFGS: 136 16:26:16 -245.743686 2.0899 BFGS: 137 16:26:16 -245.794707 2.0706 BFGS: 138 16:26:16 -245.843825 2.0435 BFGS: 139 16:26:17 -245.890451 2.0294 BFGS: 140 16:26:17 -245.933948 2.0140 BFGS: 141 16:26:17 -245.974187 1.9980 BFGS: 142 16:26:17 -246.011091 1.9804 BFGS: 143 16:26:17 -246.039890 1.9659 BFGS: 144 16:26:17 -246.086963 1.8400 BFGS: 145 16:26:17 -246.119006 1.8165 BFGS: 146 16:26:17 -246.153150 1.7898 BFGS: 147 16:26:17 -246.198584 1.8011 BFGS: 148 16:26:17 -246.259062 1.9216 BFGS: 149 16:26:17 -246.303111 1.8042 BFGS: 150 16:26:17 -246.349992 1.7383 BFGS: 151 16:26:17 -246.393954 1.6641 BFGS: 152 16:26:17 -246.435192 1.6014 BFGS: 153 16:26:17 -246.472582 1.5502 BFGS: 154 16:26:17 -246.510775 1.4984 BFGS: 155 16:26:18 -246.543776 1.4568 BFGS: 156 16:26:18 -246.570218 1.4066 BFGS: 157 16:26:18 -246.596551 1.4267 BFGS: 158 16:26:18 -246.614886 1.4289 BFGS: 159 16:26:18 -246.632426 1.4572 BFGS: 160 16:26:18 -246.644960 1.4808 BFGS: 161 16:26:18 -246.658364 1.5068 BFGS: 162 16:26:18 -246.672591 1.5022 BFGS: 163 16:26:18 -246.687082 1.4461 BFGS: 164 16:26:18 -246.698706 1.3503 BFGS: 165 16:26:18 -246.711187 1.3488 BFGS: 166 16:26:18 -246.696825 1.3411 BFGS: 167 16:26:18 -246.733373 1.3278 BFGS: 168 16:26:18 -246.746178 1.2622 BFGS: 169 16:26:18 -246.756644 1.2954 BFGS: 170 16:26:18 -246.765255 1.2827 BFGS: 171 16:26:18 -246.768754 1.2520 BFGS: 172 16:26:18 -246.774393 1.1765 BFGS: 173 16:26:19 -246.778952 1.1340 BFGS: 174 16:26:19 -246.784459 1.1525 BFGS: 175 16:26:19 -246.788622 1.1698 BFGS: 176 16:26:19 -246.793281 1.1821 BFGS: 177 16:26:19 -246.798300 1.2305 BFGS: 178 16:26:19 -246.804211 1.2867 BFGS: 179 16:26:19 -246.809788 1.3049 BFGS: 180 16:26:19 -246.814685 1.2901 BFGS: 181 16:26:19 -246.819641 1.2524 BFGS: 182 16:26:19 -246.825409 1.2050 BFGS: 183 16:26:19 -246.831328 1.1539 BFGS: 184 16:26:19 -246.835944 1.1290 BFGS: 185 16:26:19 -246.839235 1.1227 BFGS: 186 16:26:19 -246.842370 1.1297 BFGS: 187 16:26:19 -246.846426 1.1309 BFGS: 188 16:26:19 -246.850839 1.1307 BFGS: 189 16:26:20 -246.854940 1.1263 BFGS: 190 16:26:20 -246.858496 1.1271 BFGS: 191 16:26:20 -246.862943 1.1317 BFGS: 192 16:26:20 -246.869455 1.1428 BFGS: 193 16:26:20 -246.876766 1.1508 BFGS: 194 16:26:20 -246.885318 1.1271 BFGS: 195 16:26:20 -246.892568 1.1401 BFGS: 196 16:26:20 -246.898425 1.1804 BFGS: 197 16:26:20 -246.906090 1.1666 BFGS: 198 16:26:20 -246.915133 1.1697 BFGS: 199 16:26:20 -246.925176 1.1489 BFGS: 200 16:26:20 -246.933898 1.1263 BFGS: 201 16:26:20 -246.941814 1.1040 BFGS: 202 16:26:20 -246.949376 1.0813 BFGS: 203 16:26:20 -246.956793 1.0577 BFGS: 204 16:26:20 -246.964190 1.0357 BFGS: 205 16:26:20 -246.971657 1.0158 BFGS: 206 16:26:20 -246.979210 0.9987 BFGS: 207 16:26:20 -246.986842 0.9847 BFGS: 208 16:26:20 -246.994507 0.9743 BFGS: 209 16:26:20 -247.002102 0.9679 BFGS: 210 16:26:20 -247.009099 0.9608 BFGS: 211 16:26:21 -247.015701 0.9516 BFGS: 212 16:26:21 -247.022362 0.9459 BFGS: 213 16:26:21 -247.029338 0.9443 BFGS: 214 16:26:21 -247.036506 0.9463 BFGS: 215 16:26:21 -247.043904 0.9510 BFGS: 216 16:26:21 -247.051533 0.9579 BFGS: 217 16:26:21 -247.059308 0.9663 BFGS: 218 16:26:21 -247.067061 0.9754 BFGS: 219 16:26:21 -247.079425 0.9745 BFGS: 220 16:26:21 -247.099351 0.9552 BFGS: 221 16:26:21 -247.110013 0.9923 BFGS: 222 16:26:21 -247.134348 1.1073 BFGS: 223 16:26:21 -247.158239 1.2068 BFGS: 224 16:26:21 -247.191402 1.2504 BFGS: 225 16:26:21 -247.215556 1.2582 BFGS: 226 16:26:22 -247.239571 1.2633 BFGS: 227 16:26:22 -247.262181 1.2653 BFGS: 228 16:26:22 -247.281460 1.2605 BFGS: 229 16:26:22 -247.301733 1.2581 BFGS: 230 16:26:22 -247.323478 1.2569 BFGS: 231 16:26:22 -247.346011 1.2543 BFGS: 232 16:26:22 -247.367922 1.2513 BFGS: 233 16:26:22 -247.419124 1.2986 BFGS: 234 16:26:22 -247.451633 1.3061 BFGS: 235 16:26:22 -247.490225 1.3558 BFGS: 236 16:26:22 -247.524974 1.3207 BFGS: 237 16:26:22 -247.554933 1.2553 BFGS: 238 16:26:22 -247.583023 1.1073 BFGS: 239 16:26:22 -247.610415 0.9364 BFGS: 240 16:26:22 -247.629370 0.8986 BFGS: 241 16:26:22 -247.650057 1.0593 BFGS: 242 16:26:22 -247.678532 0.8871 BFGS: 243 16:26:22 -247.698459 0.9452 BFGS: 244 16:26:22 -247.715561 0.8764 BFGS: 245 16:26:22 -247.732226 0.7746 BFGS: 246 16:26:22 -247.741369 0.6929 BFGS: 247 16:26:22 -247.754178 0.6444 BFGS: 248 16:26:22 -247.764044 0.6168 BFGS: 249 16:26:22 -247.775345 0.5627 BFGS: 250 16:26:23 -247.786626 0.5702 BFGS: 251 16:26:23 -247.797931 0.6101 BFGS: 252 16:26:23 -247.808695 0.6299 BFGS: 253 16:26:23 -247.820716 0.6547 BFGS: 254 16:26:23 -247.828980 0.7908 BFGS: 255 16:26:23 -247.843421 0.8188 BFGS: 256 16:26:23 -247.856038 0.7820 BFGS: 257 16:26:23 -247.877843 0.7290 BFGS: 258 16:26:23 -247.892410 0.6852 BFGS: 259 16:26:23 -247.880118 0.7413 BFGS: 260 16:26:23 -247.903007 0.7240 BFGS: 261 16:26:23 -247.909496 0.7738 BFGS: 262 16:26:23 -247.915427 0.7884 BFGS: 263 16:26:23 -247.923332 0.7864 BFGS: 264 16:26:23 -247.934468 0.7840 BFGS: 265 16:26:23 -247.943526 0.7522 BFGS: 266 16:26:23 -247.952682 0.7364 BFGS: 267 16:26:23 -247.962784 0.6853 BFGS: 268 16:26:23 -247.972745 0.6487 BFGS: 269 16:26:23 -247.982340 0.6305 BFGS: 270 16:26:23 -247.989333 0.6662 BFGS: 271 16:26:23 -247.995664 0.8348 BFGS: 272 16:26:24 -248.000353 0.8194 BFGS: 273 16:26:24 -248.003908 0.7817 BFGS: 274 16:26:24 -247.994095 0.9505 BFGS: 275 16:26:24 -248.009808 0.7297 BFGS: 276 16:26:24 -248.011488 0.7798 BFGS: 277 16:26:24 -248.014831 0.8501 BFGS: 278 16:26:24 -248.017240 0.8701 BFGS: 279 16:26:24 -248.021184 0.8459 BFGS: 280 16:26:24 -248.026212 0.7644 BFGS: 281 16:26:24 -248.030289 0.6894 BFGS: 282 16:26:24 -248.033165 0.6604 BFGS: 283 16:26:24 -248.035082 0.6761 BFGS: 284 16:26:24 -248.036610 0.6873 BFGS: 285 16:26:24 -248.037845 0.7119 BFGS: 286 16:26:24 -248.039094 0.7464 BFGS: 287 16:26:24 -248.040606 0.7678 BFGS: 288 16:26:24 -248.041961 0.7610 BFGS: 289 16:26:24 -248.042995 0.7286 BFGS: 290 16:26:24 -248.043766 0.6850 BFGS: 291 16:26:24 -248.044088 0.6792 BFGS: 292 16:26:24 -248.044472 0.6821 BFGS: 293 16:26:24 -248.044718 0.6972 BFGS: 294 16:26:24 -248.044917 0.7181 BFGS: 295 16:26:25 -248.045169 0.7363 BFGS: 296 16:26:25 -248.045383 0.7350 BFGS: 297 16:26:25 -248.045667 0.7256 BFGS: 298 16:26:25 -248.045837 0.7186 BFGS: 299 16:26:25 -248.046112 0.7081 BFGS: 300 16:26:25 -248.046267 0.7042 BFGS: 301 16:26:25 -248.046370 0.7067 BFGS: 302 16:26:25 -248.046436 0.7105 BFGS: 303 16:26:25 -248.046500 0.7155 BFGS: 304 16:26:25 -248.046560 0.7183 BFGS: 305 16:26:25 -248.046622 0.7195 BFGS: 306 16:26:25 -248.046685 0.7183 BFGS: 307 16:26:25 -248.046748 0.7168 BFGS: 308 16:26:25 -248.046804 0.7161 BFGS: 309 16:26:25 -248.046857 0.7173 BFGS: 310 16:26:25 -248.046922 0.7200 BFGS: 311 16:26:25 -248.047023 0.7241 BFGS: 312 16:26:25 -248.047169 0.7280 BFGS: 313 16:26:25 -248.047341 0.7287 BFGS: 314 16:26:25 -248.047495 0.7235 BFGS: 315 16:26:25 -248.047636 0.7132 BFGS: 316 16:26:25 -248.047802 0.7020 BFGS: 317 16:26:26 -248.048053 0.6866 BFGS: 318 16:26:26 -248.048404 0.6741 BFGS: 319 16:26:26 -248.048723 0.6706 BFGS: 320 16:26:26 -248.048972 0.6775 BFGS: 321 16:26:26 -248.049219 0.6878 BFGS: 322 16:26:26 -248.049593 0.7006 BFGS: 323 16:26:26 -248.050189 0.7126 BFGS: 324 16:26:26 -248.051085 0.7183 BFGS: 325 16:26:26 -248.052070 0.7136 BFGS: 326 16:26:26 -248.053150 0.7030 BFGS: 327 16:26:26 -248.054275 0.6914 BFGS: 328 16:26:26 -248.055394 0.6827 BFGS: 329 16:26:26 -248.056519 0.6781 BFGS: 330 16:26:26 -248.057673 0.6770 BFGS: 331 16:26:26 -248.058862 0.6781 BFGS: 332 16:26:26 -248.060086 0.6803 BFGS: 333 16:26:26 -248.061342 0.6831 BFGS: 334 16:26:26 -248.062631 0.6859 BFGS: 335 16:26:26 -248.063950 0.6886 BFGS: 336 16:26:26 -248.065300 0.6909 BFGS: 337 16:26:26 -248.066679 0.6929 BFGS: 338 16:26:27 -248.068086 0.6946 BFGS: 339 16:26:27 -248.069519 0.6959 BFGS: 340 16:26:27 -248.070977 0.6970 BFGS: 341 16:26:27 -248.072459 0.6977 BFGS: 342 16:26:27 -248.073941 0.6983 BFGS: 343 16:26:27 -248.075415 0.6995 BFGS: 344 16:26:27 -248.076907 0.7001 BFGS: 345 16:26:27 -248.078421 0.7005 BFGS: 346 16:26:27 -248.079955 0.7006 BFGS: 347 16:26:27 -248.081070 0.7006 BFGS: 348 16:26:27 -248.083235 0.7002 BFGS: 349 16:26:27 -248.085405 0.7004 BFGS: 350 16:26:27 -248.087570 0.7004 BFGS: 351 16:26:27 -248.089722 0.7000 BFGS: 352 16:26:27 -248.091857 0.6991 BFGS: 353 16:26:27 -248.093969 0.6977 BFGS: 354 16:26:27 -248.096052 0.6959 BFGS: 355 16:26:27 -248.098100 0.6936 BFGS: 356 16:26:27 -248.100109 0.6910 BFGS: 357 16:26:27 -248.102073 0.6881 BFGS: 358 16:26:27 -248.103987 0.6849 BFGS: 359 16:26:27 -248.105846 0.6814 BFGS: 360 16:26:27 -248.107642 0.6778 BFGS: 361 16:26:27 -248.109703 0.6719 BFGS: 362 16:26:28 -248.112089 0.6647 BFGS: 363 16:26:28 -248.113950 0.6633 BFGS: 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-249.548912 0.2918 BFGS: 707 16:26:35 -249.552899 0.2911 BFGS: 708 16:26:35 -249.556771 0.2912 BFGS: 709 16:26:35 -249.559549 0.2905 BFGS: 710 16:26:35 -249.562119 0.2925 BFGS: 711 16:26:35 -249.564794 0.2914 BFGS: 712 16:26:35 -249.567433 0.2918 BFGS: 713 16:26:35 -249.570145 0.2906 BFGS: 714 16:26:35 -249.572832 0.2907 BFGS: 715 16:26:35 -249.575581 0.2907 BFGS: 716 16:26:35 -249.578277 0.2917 BFGS: 717 16:26:35 -249.581017 0.2918 BFGS: 718 16:26:35 -249.583703 0.2926 BFGS: 719 16:26:35 -249.586436 0.2928 BFGS: 720 16:26:35 -249.589113 0.2935 BFGS: 721 16:26:35 -249.591839 0.2937 BFGS: 722 16:26:35 -249.594508 0.2943 BFGS: 723 16:26:36 -249.597229 0.2946 BFGS: 724 16:26:36 -249.599889 0.2951 BFGS: 725 16:26:36 -249.602605 0.2954 BFGS: 726 16:26:36 -249.605256 0.2958 BFGS: 727 16:26:36 -249.607968 0.2961 BFGS: 728 16:26:36 -249.610610 0.2964 BFGS: 729 16:26:36 -249.613317 0.2967 BFGS: 730 16:26:36 -249.615947 0.2970 BFGS: 731 16:26:36 -249.618515 0.2965 BFGS: 732 16:26:36 -249.620914 0.2947 BFGS: 733 16:26:36 -249.623414 0.2930 BFGS: 734 16:26:36 -249.625750 0.2914 BFGS: 735 16:26:36 -249.628124 0.2894 BFGS: 736 16:26:36 -249.630380 0.2877 BFGS: 737 16:26:36 -249.632666 0.2854 BFGS: 738 16:26:36 -249.634842 0.2835 BFGS: 739 16:26:36 -249.637055 0.2811 BFGS: 740 16:26:36 -249.639152 0.2789 BFGS: 741 16:26:36 -249.641299 0.2764 BFGS: 742 16:26:36 -249.643317 0.2740 BFGS: 743 16:26:36 -249.645401 0.2713 BFGS: 744 16:26:36 -249.647335 0.2688 BFGS: 745 16:26:36 -249.649354 0.2659 BFGS: 746 16:26:36 -249.651201 0.2633 BFGS: 747 16:26:36 -249.653146 0.2602 BFGS: 748 16:26:36 -249.654908 0.2574 BFGS: 749 16:26:36 -249.656765 0.2542 BFGS: 750 16:26:36 -249.658441 0.2512 BFGS: 751 16:26:36 -249.660196 0.2479 BFGS: 752 16:26:36 -249.661784 0.2448 BFGS: 753 16:26:36 -249.663428 0.2413 BFGS: 754 16:26:36 -249.664922 0.2380 BFGS: 755 16:26:36 -249.666277 0.2344 BFGS: 756 16:26:36 -249.668228 0.2246 BFGS: 757 16:26:36 -249.669675 0.2249 BFGS: 758 16:26:36 -249.671178 0.2244 BFGS: 759 16:26:36 -249.672448 0.2251 BFGS: 760 16:26:36 -249.673679 0.2250 BFGS: 761 16:26:36 -249.674703 0.2258 BFGS: 762 16:26:36 -249.675651 0.2259 BFGS: 763 16:26:36 -249.676399 0.2268 BFGS: 764 16:26:36 -249.677060 0.2269 BFGS: 765 16:26:36 -249.677541 0.2279 BFGS: 766 16:26:36 -249.677972 0.2283 BFGS: 767 16:26:36 -249.677495 0.2208 BFGS: 768 16:26:37 -249.678980 0.2246 BFGS: 769 16:26:37 -249.679844 0.2298 BFGS: 770 16:26:37 -249.680693 0.2326 BFGS: 771 16:26:37 -249.681533 0.2335 BFGS: 772 16:26:37 -249.682395 0.2350 BFGS: 773 16:26:37 -249.683262 0.2362 BFGS: 774 16:26:37 -249.684154 0.2380 BFGS: 775 16:26:37 -249.685067 0.2391 BFGS: 776 16:26:37 -249.685975 0.2404 BFGS: 777 16:26:37 -249.686748 0.2430 BFGS: 778 16:26:37 -249.687296 0.2408 BFGS: 779 16:26:37 -249.687849 0.2394 BFGS: 780 16:26:37 -249.688348 0.2383 BFGS: 781 16:26:37 -249.688885 0.2362 BFGS: 782 16:26:37 -249.689371 0.2353 BFGS: 783 16:26:37 -249.689893 0.2328 BFGS: 784 16:26:37 -249.690373 0.2318 BFGS: 785 16:26:37 -249.690897 0.2288 BFGS: 786 16:26:37 -249.691378 0.2275 BFGS: 787 16:26:37 -249.691904 0.2237 BFGS: 788 16:26:37 -249.692365 0.2221 BFGS: 789 16:26:37 -249.692734 0.2086 BFGS: 790 16:26:37 -249.692055 0.1949 BFGS: 791 16:26:37 -249.693302 0.2125 BFGS: 792 16:26:37 -249.693559 0.2137 BFGS: 793 16:26:37 -249.693962 0.2183 BFGS: 794 16:26:37 -249.694648 0.2162 BFGS: 795 16:26:37 -249.695168 0.2130 BFGS: 796 16:26:37 -249.695763 0.2092 BFGS: 797 16:26:37 -249.696190 0.2040 BFGS: 798 16:26:37 -249.696639 0.2006 BFGS: 799 16:26:37 -249.697029 0.1954 BFGS: 800 16:26:38 -249.697432 0.1934 BFGS: 801 16:26:38 -249.697684 0.1928 BFGS: 802 16:26:38 -249.698015 0.1999 BFGS: 803 16:26:38 -249.698169 0.2047 BFGS: 804 16:26:38 -249.698266 0.2101 BFGS: 805 16:26:38 -249.698361 0.2126 BFGS: 806 16:26:38 -249.698500 0.2136 BFGS: 807 16:26:38 -249.698667 0.2121 BFGS: 808 16:26:38 -249.698825 0.2079 BFGS: 809 16:26:38 -249.698954 0.2045 BFGS: 810 16:26:38 -249.699083 0.2018 BFGS: 811 16:26:38 -249.699258 0.2013 BFGS: 812 16:26:38 -249.699448 0.2024 BFGS: 813 16:26:38 -249.699641 0.2041 BFGS: 814 16:26:38 -249.699842 0.2060 BFGS: 815 16:26:38 -249.700044 0.2078 BFGS: 816 16:26:38 -249.700242 0.2094 BFGS: 817 16:26:38 -249.700432 0.2109 BFGS: 818 16:26:38 -249.700612 0.2121 BFGS: 819 16:26:38 -249.700781 0.2131 BFGS: 820 16:26:38 -249.700940 0.2139 BFGS: 821 16:26:38 -249.701090 0.2144 BFGS: 822 16:26:38 -249.701237 0.2146 BFGS: 823 16:26:38 -249.701384 0.2145 BFGS: 824 16:26:38 -249.701537 0.2142 BFGS: 825 16:26:38 -249.701702 0.2135 BFGS: 826 16:26:39 -249.701885 0.2126 BFGS: 827 16:26:39 -249.702090 0.2114 BFGS: 828 16:26:39 -249.702238 0.1997 BFGS: 829 16:26:39 -249.702471 0.2070 BFGS: 830 16:26:39 -249.702190 0.2031 BFGS: 831 16:26:39 -249.702782 0.2069 BFGS: 832 16:26:39 -249.702881 0.2035 BFGS: 833 16:26:39 -249.702986 0.2018 BFGS: 834 16:26:39 -249.703051 0.2032 BFGS: 835 16:26:39 -249.703139 0.2050 BFGS: 836 16:26:39 -249.703215 0.2059 BFGS: 837 16:26:39 -249.703141 0.1918 BFGS: 838 16:26:39 -249.703286 0.2044 BFGS: 839 16:26:39 -249.703313 0.2030 BFGS: 840 16:26:39 -249.703355 0.1981 BFGS: 841 16:26:39 -249.703369 0.1978 BFGS: 842 16:26:39 -249.703394 0.1978 BFGS: 843 16:26:39 -249.703400 0.1978 BFGS: 844 16:26:39 -249.703411 0.1982 BFGS: 845 16:26:39 -249.703416 0.1986 BFGS: 846 16:26:39 -249.703422 0.1990 BFGS: 847 16:26:39 -249.703426 0.1993 BFGS: 848 16:26:39 -249.703430 0.1995 BFGS: 849 16:26:39 -249.703434 0.1996 BFGS: 850 16:26:40 -249.703438 0.1994 BFGS: 851 16:26:40 -249.703441 0.1992 BFGS: 852 16:26:40 -249.703443 0.1989 BFGS: 853 16:26:40 -249.703444 0.1987 BFGS: 854 16:26:40 -249.703444 0.1986 BFGS: 855 16:26:40 -249.703445 0.1986 BFGS: 856 16:26:40 -249.703445 0.1986 BFGS: 857 16:26:40 -249.703445 0.1986 BFGS: 858 16:26:40 -249.703445 0.1986 BFGS: 859 16:26:40 -249.703445 0.1987 BFGS: 860 16:26:40 -249.703445 0.1987 BFGS: 861 16:26:40 -249.703445 0.1987 BFGS: 862 16:26:40 -249.703445 0.1987 BFGS: 863 16:26:40 -249.703445 0.1987 BFGS: 864 16:26:40 -249.703446 0.1987 BFGS: 865 16:26:40 -249.703446 0.1987 BFGS: 866 16:26:40 -249.703446 0.1988 BFGS: 867 16:26:40 -249.703446 0.1988 BFGS: 868 16:26:40 -249.703446 0.1988 BFGS: 869 16:26:41 -249.703446 0.1988 BFGS: 870 16:26:41 -249.703446 0.1988 BFGS: 871 16:26:41 -249.703446 0.1988 BFGS: 872 16:26:41 -249.703446 0.1988 BFGS: 873 16:26:41 -249.703446 0.1988 BFGS: 874 16:26:41 -249.703446 0.1988 BFGS: 875 16:26:41 -249.703446 0.1988 BFGS: 876 16:26:41 -249.703446 0.1988 BFGS: 877 16:26:41 -249.703446 0.1988 BFGS: 878 16:26:41 -249.703446 0.1988 BFGS: 879 16:26:41 -249.703446 0.1988 BFGS: 880 16:26:41 -249.703446 0.1988 BFGS: 881 16:26:41 -249.703446 0.1988 BFGS: 882 16:26:41 -249.703446 0.1988 BFGS: 883 16:26:42 -249.703446 0.1988 BFGS: 884 16:26:42 -249.703446 0.1988 BFGS: 885 16:26:42 -249.703446 0.1988 BFGS: 886 16:26:42 -249.703446 0.1988 BFGS: 887 16:26:42 -249.703446 0.1988 BFGS: 888 16:26:42 -249.703447 0.1987 BFGS: 889 16:26:42 -249.703448 0.1987 BFGS: 890 16:26:42 -249.703453 0.1987 BFGS: 891 16:26:42 -249.703465 0.1986 BFGS: 892 16:26:42 -249.703497 0.1985 BFGS: 893 16:26:42 -249.703580 0.1984 BFGS: 894 16:26:42 -249.703796 0.1980 BFGS: 895 16:26:42 -249.704362 0.1967 BFGS: 896 16:26:42 -249.705840 0.1943 BFGS: 897 16:26:42 -249.709663 0.1974 BFGS: 898 16:26:42 -249.717393 0.2368 BFGS: 899 16:26:43 -249.724857 0.2567 BFGS: 900 16:26:43 -249.732545 0.2682 BFGS: 901 16:26:43 -249.740447 0.2749 BFGS: 902 16:26:43 -249.748514 0.2787 BFGS: 903 16:26:43 -249.756705 0.2802 BFGS: 904 16:26:43 -249.764982 0.2802 BFGS: 905 16:26:43 -249.773312 0.2788 BFGS: 906 16:26:43 -249.781616 0.2765 BFGS: 907 16:26:43 -249.788946 0.2731 BFGS: 908 16:26:43 -249.796412 0.2699 BFGS: 909 16:26:43 -249.803575 0.2663 BFGS: 910 16:26:43 -249.810734 0.2621 BFGS: 911 16:26:43 -249.817805 0.2575 BFGS: 912 16:26:43 -249.824808 0.2525 BFGS: 913 16:26:43 -249.831716 0.2473 BFGS: 914 16:26:43 -249.838520 0.2418 BFGS: 915 16:26:43 -249.845205 0.2361 BFGS: 916 16:26:43 -249.851763 0.2302 BFGS: 917 16:26:44 -249.858183 0.2242 BFGS: 918 16:26:44 -249.864459 0.2181 BFGS: 919 16:26:44 -249.870584 0.2120 BFGS: 920 16:26:44 -249.876367 0.2035 BFGS: 921 16:26:44 -249.884409 0.1858 BFGS: 922 16:26:44 -249.890651 0.1698 BFGS: 923 16:26:44 -249.895298 0.1586 BFGS: 924 16:26:44 -249.902085 0.1391 BFGS: 925 16:26:44 -249.905795 0.1229 BFGS: 926 16:26:44 -249.909387 0.1059 BFGS: 927 16:26:44 -249.912291 0.0908 BFGS: 928 16:26:44 -249.914794 0.0758 BFGS: 929 16:26:44 -249.916793 0.0678 BFGS: 930 16:26:44 -249.918466 0.0646 BFGS: 931 16:26:44 -249.919914 0.0630 BFGS: 932 16:26:44 -249.921241 0.0631 BFGS: 933 16:26:44 -249.922428 0.0653 BFGS: 934 16:26:44 -249.923571 0.0695 BFGS: 935 16:26:44 -249.924162 0.0730 BFGS: 936 16:26:44 -249.925093 0.0778 BFGS: 937 16:26:44 -249.926051 0.0814 BFGS: 938 16:26:44 -249.923900 0.2255 BFGS: 939 16:26:44 -249.926906 0.0342 BFGS: 940 16:26:45 -249.927317 0.0342 BFGS: 941 16:26:45 -249.927661 0.0188 BFGS: 942 16:26:45 -249.927749 0.0028 BFGS: 943 16:26:45 -249.927752 0.0027 BFGS: 944 16:26:45 -249.927754 0.0017 BFGS: 945 16:26:45 -249.927756 0.0019 BFGS: 946 16:26:45 -249.927756 0.0018 BFGS: 947 16:26:45 -249.927757 0.0013 BFGS: 948 16:26:45 -249.927757 0.0010 BFGS: 949 16:26:45 -249.927757 0.0006 BFGS: 950 16:26:45 -249.927757 0.0009 BFGS: 951 16:26:45 -249.927757 0.0006 BFGS: 952 16:26:45 -249.927757 0.0001 BFGS: 953 16:26:45 -249.927757 0.0000 BFGS: 954 16:26:45 -249.927757 0.0000 BFGS: 955 16:26:45 -249.927757 0.0000 BFGS: 956 16:26:45 -249.927757 0.0000 BFGS: 957 16:26:45 -249.927757 0.0000 BFGS: 958 16:26:45 -249.927757 0.0000 BFGS: 959 16:26:45 -249.927757 0.0000 BFGS: 960 16:26:45 -249.927757 0.0000 BFGS: 961 16:26:46 -249.927757 0.0000 Minimization converged after 961 steps. Maximum force component: 5.758798581230461e-09 eV/Angstrom Maximum stress component: 8.333790139905217e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.13719794 0.15367525 0.16979962] [0.86280206 0.65367525 0.33020038] [0.86280206 0.84632475 0.83020038] [0.13719794 0.34632475 0.66979962] [0.24406648 0.32584943 0.33131691] [0.75593352 0.82584943 0.16868309] [0.75593352 0.67415057 0.66868309] [0.24406648 0.17415057 0.83131691] [0.38147993 0.33359673 0.33493782] [0.61852007 0.83359673 0.16506218] [0.61852007 0.66640327 0.66506218] [0.38147993 0.16640327 0.83493782] [0.46065869 0.32377266 0.60872005] [0.53934131 0.82377266 0.89127995] [0.53934131 0.67622734 0.39127995] [0.46065869 0.17622734 0.10872005] [0.57042659 0.18761239 0.75912807] [0.42957341 0.68761239 0.74087193] [0.42957341 0.81238761 0.24087193] [0.57042659 0.31238761 0.25912807] [0.49513452 0.05342236 0.79779005] [0.50486548 0.55342236 0.70220995] [0.50486548 0.94657764 0.20220995] [0.49513452 0.44657764 0.29779005] [0.36629552 0.8778455 0.38506679] [0.63370448 0.3778455 0.11493321] [0.63370448 0.1221545 0.61493321] [0.36629552 0.6221545 0.88506679] [0.16499168 0.06657182 0.3981882 ] [0.83500832 0.56657182 0.1018118 ] [0.83500832 0.93342818 0.6018118 ] [0.16499168 0.43342818 0.8981882 ] [0.10468503 0.43442146 0.24010845] [0.89531497 0.93442146 0.25989155] [0.89531497 0.56557854 0.75989155] [0.10468503 0.06557854 0.74010845] [0.96700063 0.65579742 0.26085251] [0.03299937 0.15579742 0.23914749] [0.03299937 0.34420258 0.73914749] [0.96700063 0.84420258 0.76085251] [0.9676602 0.81545562 0.15173333] [0.0323398 0.31545562 0.34826667] [0.0323398 0.18454438 0.84826667] [0.9676602 0.68454438 0.65173333] [0.12919438 0.8798667 0.32209259] [0.87080562 0.3798667 0.17790741] [0.87080562 0.1201333 0.67790741] [0.12919438 0.6201333 0.82209259] [0.20417271 0.83045523 0.2133287 ] [0.79582729 0.33045523 0.2866713 ] [0.79582729 0.16954477 0.7866713 ] [0.20417271 0.66954477 0.7133287 ] [0.2966824 0.76754858 0.46821858] [0.7033176 0.26754858 0.03178142] [0.7033176 0.23245142 0.53178142] [0.2966824 0.73245142 0.96821858] [0.35361666 0.59583501 0.481115 ] [0.64638334 0.09583501 0.018885 ] [0.64638334 0.40416499 0.518885 ] [0.35361666 0.90416499 0.981115 ] [0.24120323 0.48095101 0.45658049] [0.75879677 0.98095101 0.04341951] [0.75879677 0.51904899 0.54341951] [0.24120323 0.01904899 0.95658049]] cellpar = Cell([[18.650470540980127, 1.690651681412074e-17, -0.1585921401062443], [1.8168783115812357e-17, 13.746805293711347, -5.895591900267408e-17], [-6.212485215837141, -3.9415078335345896e-17, 8.321936123110117]]) forces = [[ 1.34612310e-09 1.05184952e-09 7.70004806e-10] [-1.34612310e-09 1.05184952e-09 -7.70004806e-10] [-1.34612310e-09 -1.05184952e-09 -7.70004806e-10] [ 1.34612310e-09 -1.05184952e-09 7.70004806e-10] [-1.37087047e-09 -1.47993157e-09 9.13661240e-10] [ 1.37087047e-09 -1.47993157e-09 -9.13661240e-10] [ 1.37087047e-09 1.47993157e-09 -9.13661240e-10] [-1.37087047e-09 1.47993157e-09 9.13661240e-10] [ 4.87824970e-10 -1.60220973e-09 1.46244575e-10] [-4.87824970e-10 -1.60220973e-09 -1.46244575e-10] [-4.87824970e-10 1.60220973e-09 -1.46244575e-10] [ 4.87824970e-10 1.60220973e-09 1.46244575e-10] [-6.95568499e-11 1.00155620e-09 -1.16232257e-09] [ 6.95568499e-11 1.00155620e-09 1.16232257e-09] [ 6.95568499e-11 -1.00155620e-09 1.16232257e-09] [-6.95568499e-11 -1.00155620e-09 -1.16232257e-09] [ 2.69237864e-09 -2.94143025e-09 -1.45192455e-09] [-2.69237864e-09 -2.94143025e-09 1.45192455e-09] [-2.69237864e-09 2.94143025e-09 1.45192455e-09] [ 2.69237864e-09 2.94143025e-09 -1.45192455e-09] [ 1.11249808e-09 9.93585471e-10 3.32598280e-09] [-1.11249808e-09 9.93585471e-10 -3.32598280e-09] [-1.11249808e-09 -9.93585471e-10 -3.32598280e-09] [ 1.11249808e-09 -9.93585471e-10 3.32598280e-09] [ 1.36689882e-10 4.05701511e-09 -5.75482064e-09] [-1.36689882e-10 4.05701511e-09 5.75482064e-09] [-1.36689882e-10 -4.05701511e-09 5.75482064e-09] [ 1.36689882e-10 -4.05701511e-09 -5.75482064e-09] [-5.69805324e-10 4.87633251e-09 -2.48393097e-09] [ 5.69805324e-10 4.87633251e-09 2.48393097e-09] [ 5.69805324e-10 -4.87633251e-09 2.48393097e-09] [-5.69805324e-10 -4.87633251e-09 -2.48393097e-09] [-8.33654437e-10 -2.95424447e-09 -9.21327573e-11] [ 8.33654437e-10 -2.95424447e-09 9.21327573e-11] [ 8.33654437e-10 2.95424447e-09 9.21327573e-11] [-8.33654437e-10 2.95424447e-09 -9.21327573e-11] [-2.82529162e-09 -4.31012970e-09 1.92432610e-10] [ 2.82529162e-09 -4.31012970e-09 -1.92432610e-10] [ 2.82529162e-09 4.31012970e-09 -1.92432610e-10] [-2.82529162e-09 4.31012970e-09 1.92432610e-10] [-4.61271727e-09 3.21543695e-10 1.34698077e-09] [ 4.61271727e-09 3.21543695e-10 -1.34698077e-09] [ 4.61271727e-09 -3.21543695e-10 -1.34698077e-09] [-4.61271727e-09 -3.21543695e-10 1.34698077e-09] [ 1.00776690e-09 5.75879858e-09 -9.12027891e-10] [-1.00776690e-09 5.75879858e-09 9.12027891e-10] [-1.00776690e-09 -5.75879858e-09 9.12027891e-10] [ 1.00776690e-09 -5.75879858e-09 -9.12027891e-10] [-2.34671985e-09 3.30102891e-09 -1.42592207e-10] [ 2.34671985e-09 3.30102891e-09 1.42592207e-10] [ 2.34671985e-09 -3.30102891e-09 1.42592207e-10] [-2.34671985e-09 -3.30102891e-09 -1.42592207e-10] [ 1.62823823e-09 1.68422294e-09 -7.35583055e-10] [-1.62823823e-09 1.68422294e-09 7.35583055e-10] [-1.62823823e-09 -1.68422294e-09 7.35583055e-10] [ 1.62823823e-09 -1.68422294e-09 -7.35583055e-10] [-1.69340471e-09 -2.40477378e-09 3.17458602e-09] [ 1.69340471e-09 -2.40477378e-09 -3.17458602e-09] [ 1.69340471e-09 2.40477378e-09 -3.17458602e-09] [-1.69340471e-09 2.40477378e-09 3.17458602e-09] [ 4.95514036e-10 -1.13048734e-09 4.97084261e-09] [-4.95514036e-10 -1.13048734e-09 -4.97084261e-09] [-4.95514036e-10 1.13048734e-09 -4.97084261e-09] [ 4.95514036e-10 1.13048734e-09 4.97084261e-09]] stress = [ 7.44165503e-11 8.33379014e-11 7.45483709e-11 8.39623645e-30 1.59269549e-11 -3.97802202e-29] energy per atom = -3.9051212092362726 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0