element(s): ['S'] AFLOW prototype label: A_mP32_13_8g 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2337', '1.4994639', '1.1816823', '123.4081', '0.36619056', '0.64647507', '0.68317962', '0.2153105', '0.42233185', '0.65984691', '0.26895413', '0.55285387', '0.76765152', '0.41741364', '0.32794245', '0.7858565', '0.91866752', '0.19884769', '0.13704699', '0.76883782', '0.97439651', '0.016797223', '0.71513706', '0.10524651', '0.073802525', '0.86626533', '0.88087746', '0.19220932'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.99983132 0.64647507 0.68301094] [0.89561668 0.42233185 0.55546359] [0.73365109 0.55285387 0.50130261] [0.84570064 0.32794245 0.63155714] [0.64457354 0.19884769 0.78162053] [0.73524337 0.97439651 0.7520406 ] [0.56753201 0.10524651 0.64133454] [0.48184669 0.88087746 0.67405601]] spacegroup = 13 cell = [[9.6628, 0, 0], [0, 13.8456, 0], [-12.745484300082, 0, 8.7039013761855]] ========================================= Step Time Energy fmax BFGS: 0 16:23:45 213.173429 36.0594 BFGS: 1 16:23:45 158.829469 29.9782 BFGS: 2 16:23:46 114.820125 24.9995 BFGS: 3 16:23:46 80.197406 20.9662 BFGS: 4 16:23:46 53.256133 17.7382 BFGS: 5 16:23:46 31.622943 15.0474 BFGS: 6 16:23:46 14.131941 12.7620 BFGS: 7 16:23:46 -0.151496 10.8067 BFGS: 8 16:23:46 -11.537268 9.1645 BFGS: 9 16:23:46 -20.586723 7.7812 BFGS: 10 16:23:46 -27.870980 6.5919 BFGS: 11 16:23:46 -33.815067 5.6577 BFGS: 12 16:23:46 -38.761224 4.9364 BFGS: 13 16:23:46 -43.045183 4.4290 BFGS: 14 16:23:46 -46.991710 4.3213 BFGS: 15 16:23:46 -50.738454 4.2546 BFGS: 16 16:23:46 -54.167743 4.0472 BFGS: 17 16:23:46 -57.323461 3.6048 BFGS: 18 16:23:46 -60.242427 3.0244 BFGS: 19 16:23:46 -62.705555 3.2460 BFGS: 20 16:23:46 -64.600967 3.3086 BFGS: 21 16:23:46 -66.052633 3.2331 BFGS: 22 16:23:46 -67.170330 3.0547 BFGS: 23 16:23:46 -68.049965 2.8154 BFGS: 24 16:23:46 -68.773701 2.5544 BFGS: 25 16:23:46 -69.404753 2.3342 BFGS: 26 16:23:46 -69.985007 2.2054 BFGS: 27 16:23:46 -70.537538 2.0885 BFGS: 28 16:23:46 -71.071368 1.9820 BFGS: 29 16:23:46 -71.586237 1.8812 BFGS: 30 16:23:46 -72.068722 1.7822 BFGS: 31 16:23:46 -72.505760 1.6822 BFGS: 32 16:23:46 -72.897377 1.5775 BFGS: 33 16:23:46 -73.242413 1.4663 BFGS: 34 16:23:46 -73.539446 1.3487 BFGS: 35 16:23:46 -73.787473 1.2257 BFGS: 36 16:23:46 -73.986752 1.0990 BFGS: 37 16:23:46 -74.139950 0.9703 BFGS: 38 16:23:46 -74.253580 0.8417 BFGS: 39 16:23:46 -74.339382 0.7146 BFGS: 40 16:23:46 -74.413645 0.6131 BFGS: 41 16:23:46 -74.490810 0.5458 BFGS: 42 16:23:46 -74.576798 0.5177 BFGS: 43 16:23:46 -74.669900 0.4444 BFGS: 44 16:23:46 -74.763625 0.4062 BFGS: 45 16:23:46 -74.847936 0.4419 BFGS: 46 16:23:46 -74.915981 0.5254 BFGS: 47 16:23:46 -74.973353 0.5783 BFGS: 48 16:23:46 -75.028066 0.5955 BFGS: 49 16:23:46 -75.082267 0.5893 BFGS: 50 16:23:46 -75.134192 0.5799 BFGS: 51 16:23:46 -75.183193 0.5829 BFGS: 52 16:23:46 -75.230735 0.6048 BFGS: 53 16:23:46 -75.278858 0.6444 BFGS: 54 16:23:46 -75.338870 0.6891 BFGS: 55 16:23:46 -75.418931 0.7339 BFGS: 56 16:23:46 -75.523197 0.7743 BFGS: 57 16:23:46 -75.652425 0.8025 BFGS: 58 16:23:46 -75.802127 0.8095 BFGS: 59 16:23:46 -75.961790 0.7914 BFGS: 60 16:23:46 -76.116457 0.7415 BFGS: 61 16:23:46 -76.259385 0.6629 BFGS: 62 16:23:46 -76.385934 0.6587 BFGS: 63 16:23:46 -76.493857 0.6427 BFGS: 64 16:23:46 -76.581911 0.6133 BFGS: 65 16:23:46 -76.651877 0.5692 BFGS: 66 16:23:46 -76.711655 0.5089 BFGS: 67 16:23:46 -76.769714 0.5293 BFGS: 68 16:23:46 -76.832954 0.5129 BFGS: 69 16:23:46 -76.903705 0.4265 BFGS: 70 16:23:46 -76.950432 0.4287 BFGS: 71 16:23:46 -77.011612 0.4258 BFGS: 72 16:23:47 -77.074014 0.4418 BFGS: 73 16:23:47 -77.155847 0.5083 BFGS: 74 16:23:47 -77.262932 0.6183 BFGS: 75 16:23:47 -77.388035 0.7329 BFGS: 76 16:23:47 -77.523074 0.8639 BFGS: 77 16:23:47 -77.660650 1.0492 BFGS: 78 16:23:47 -77.802868 1.2057 BFGS: 79 16:23:47 -77.970206 1.3277 BFGS: 80 16:23:47 -78.190126 1.3962 BFGS: 81 16:23:47 -78.416454 1.3815 BFGS: 82 16:23:47 -78.605603 1.3213 BFGS: 83 16:23:47 -78.771302 1.2435 BFGS: 84 16:23:47 -78.923549 1.1566 BFGS: 85 16:23:47 -79.065656 1.0637 BFGS: 86 16:23:47 -79.198729 0.9660 BFGS: 87 16:23:47 -79.322563 0.8634 BFGS: 88 16:23:47 -79.436414 0.7554 BFGS: 89 16:23:47 -79.539268 0.6410 BFGS: 90 16:23:47 -79.630303 0.6076 BFGS: 91 16:23:47 -79.709445 0.5573 BFGS: 92 16:23:47 -79.777047 0.4152 BFGS: 93 16:23:47 -79.828307 0.3478 BFGS: 94 16:23:47 -79.888447 0.3382 BFGS: 95 16:23:47 -79.930500 0.3201 BFGS: 96 16:23:47 -79.954046 0.3284 BFGS: 97 16:23:47 -79.972633 0.2783 BFGS: 98 16:23:47 -79.998039 0.3405 BFGS: 99 16:23:47 -80.024983 0.4213 BFGS: 100 16:23:47 -80.054661 0.5031 BFGS: 101 16:23:47 -80.090066 0.5289 BFGS: 102 16:23:47 -80.123342 0.5035 BFGS: 103 16:23:47 -80.155983 0.4550 BFGS: 104 16:23:47 -80.187273 0.4043 BFGS: 105 16:23:47 -80.217697 0.3562 BFGS: 106 16:23:47 -80.246910 0.3248 BFGS: 107 16:23:47 -80.275390 0.3307 BFGS: 108 16:23:47 -80.303413 0.3341 BFGS: 109 16:23:47 -80.331419 0.3367 BFGS: 110 16:23:47 -80.359697 0.3494 BFGS: 111 16:23:47 -80.388531 0.3679 BFGS: 112 16:23:47 -80.418104 0.3844 BFGS: 113 16:23:47 -80.448569 0.4152 BFGS: 114 16:23:47 -80.480021 0.4462 BFGS: 115 16:23:47 -80.512532 0.4771 BFGS: 116 16:23:47 -80.546131 0.5074 BFGS: 117 16:23:47 -80.580814 0.5364 BFGS: 118 16:23:47 -80.616529 0.5634 BFGS: 119 16:23:47 -80.653201 0.5876 BFGS: 120 16:23:47 -80.690727 0.6087 BFGS: 121 16:23:47 -80.729006 0.6262 BFGS: 122 16:23:47 -80.767934 0.6401 BFGS: 123 16:23:47 -80.807446 0.6510 BFGS: 124 16:23:47 -80.847530 0.6595 BFGS: 125 16:23:47 -80.888292 0.6669 BFGS: 126 16:23:47 -80.929903 0.6745 BFGS: 127 16:23:47 -80.972482 0.6832 BFGS: 128 16:23:47 -81.022150 0.6904 BFGS: 129 16:23:47 -81.082763 0.6924 BFGS: 130 16:23:47 -81.163230 0.6886 BFGS: 131 16:23:47 -81.273795 0.7242 BFGS: 132 16:23:47 -81.422966 0.7646 BFGS: 133 16:23:47 -81.586799 0.7044 BFGS: 134 16:23:47 -81.721358 0.6678 BFGS: 135 16:23:47 -81.834115 0.6566 BFGS: 136 16:23:47 -81.923284 0.6352 BFGS: 137 16:23:47 -82.003628 0.5919 BFGS: 138 16:23:47 -82.067899 0.5880 BFGS: 139 16:23:47 -82.144554 0.5465 BFGS: 140 16:23:47 -82.206205 0.5164 BFGS: 141 16:23:47 -82.311772 0.4215 BFGS: 142 16:23:47 -82.428767 0.5012 BFGS: 143 16:23:47 -82.527627 0.5476 BFGS: 144 16:23:47 -82.602280 0.4944 BFGS: 145 16:23:47 -82.665926 0.4379 BFGS: 146 16:23:47 -82.726533 0.4817 BFGS: 147 16:23:47 -82.778466 0.4644 BFGS: 148 16:23:47 -82.818163 0.4148 BFGS: 149 16:23:47 -82.842656 0.3681 BFGS: 150 16:23:47 -82.870582 0.3508 BFGS: 151 16:23:47 -82.903726 0.3576 BFGS: 152 16:23:47 -82.936138 0.3389 BFGS: 153 16:23:47 -82.963118 0.3106 BFGS: 154 16:23:47 -82.987675 0.2887 BFGS: 155 16:23:47 -83.010663 0.2913 BFGS: 156 16:23:47 -83.032266 0.2944 BFGS: 157 16:23:47 -83.052501 0.2950 BFGS: 158 16:23:47 -83.071363 0.2908 BFGS: 159 16:23:47 -83.088309 0.2964 BFGS: 160 16:23:47 -83.103731 0.2965 BFGS: 161 16:23:47 -83.118325 0.2911 BFGS: 162 16:23:47 -83.132522 0.2816 BFGS: 163 16:23:47 -83.146503 0.2697 BFGS: 164 16:23:47 -83.160284 0.2566 BFGS: 165 16:23:47 -83.173798 0.2432 BFGS: 166 16:23:47 -83.186954 0.2301 BFGS: 167 16:23:47 -83.199670 0.2174 BFGS: 168 16:23:47 -83.211895 0.2052 BFGS: 169 16:23:47 -83.223620 0.1937 BFGS: 170 16:23:47 -83.234892 0.1826 BFGS: 171 16:23:47 -83.245820 0.1720 BFGS: 172 16:23:47 -83.256599 0.1645 BFGS: 173 16:23:47 -83.267504 0.1584 BFGS: 174 16:23:47 -83.278427 0.1497 BFGS: 175 16:23:47 -83.289400 0.1405 BFGS: 176 16:23:47 -83.300039 0.1359 BFGS: 177 16:23:47 -83.309028 0.1187 BFGS: 178 16:23:47 -83.313512 0.0993 BFGS: 179 16:23:47 -83.320321 0.1015 BFGS: 180 16:23:47 -83.323422 0.1161 BFGS: 181 16:23:47 -83.326651 0.1320 BFGS: 182 16:23:47 -83.330779 0.1467 BFGS: 183 16:23:47 -83.337764 0.1645 BFGS: 184 16:23:47 -83.343820 0.1749 BFGS: 185 16:23:47 -83.350124 0.1816 BFGS: 186 16:23:47 -83.356981 0.2023 BFGS: 187 16:23:47 -83.364620 0.2214 BFGS: 188 16:23:48 -83.373139 0.2364 BFGS: 189 16:23:48 -83.382410 0.2464 BFGS: 190 16:23:48 -83.392139 0.2501 BFGS: 191 16:23:48 -83.402049 0.2465 BFGS: 192 16:23:48 -83.411974 0.2346 BFGS: 193 16:23:48 -83.421838 0.2138 BFGS: 194 16:23:48 -83.431602 0.1835 BFGS: 195 16:23:48 -83.441217 0.1666 BFGS: 196 16:23:48 -83.450577 0.1691 BFGS: 197 16:23:48 -83.459542 0.1682 BFGS: 198 16:23:48 -83.468456 0.1557 BFGS: 199 16:23:48 -83.477481 0.1714 BFGS: 200 16:23:48 -83.486670 0.2081 BFGS: 201 16:23:48 -83.495393 0.2443 BFGS: 202 16:23:48 -83.503388 0.2791 BFGS: 203 16:23:48 -83.510719 0.3069 BFGS: 204 16:23:48 -83.519600 0.3299 BFGS: 205 16:23:48 -83.530684 0.3277 BFGS: 206 16:23:48 -83.544206 0.3070 BFGS: 207 16:23:48 -83.557603 0.2948 BFGS: 208 16:23:48 -83.566361 0.3038 BFGS: 209 16:23:48 -83.579583 0.2922 BFGS: 210 16:23:48 -83.594916 0.2998 BFGS: 211 16:23:48 -83.611857 0.3017 BFGS: 212 16:23:48 -83.629442 0.2999 BFGS: 213 16:23:48 -83.647385 0.2942 BFGS: 214 16:23:48 -83.665434 0.2852 BFGS: 215 16:23:48 -83.683645 0.2805 BFGS: 216 16:23:48 -83.702041 0.2872 BFGS: 217 16:23:48 -83.720713 0.2894 BFGS: 218 16:23:48 -83.739423 0.2832 BFGS: 219 16:23:48 -83.757275 0.2615 BFGS: 220 16:23:48 -83.772128 0.2167 BFGS: 221 16:23:48 -83.780966 0.2000 BFGS: 222 16:23:48 -83.792597 0.1773 BFGS: 223 16:23:48 -83.801596 0.1756 BFGS: 224 16:23:48 -83.811325 0.2045 BFGS: 225 16:23:48 -83.818608 0.1870 BFGS: 226 16:23:48 -83.828448 0.1534 BFGS: 227 16:23:48 -83.838689 0.1592 BFGS: 228 16:23:48 -83.849000 0.1906 BFGS: 229 16:23:49 -83.858959 0.2376 BFGS: 230 16:23:49 -83.868433 0.2767 BFGS: 231 16:23:49 -83.878836 0.3138 BFGS: 232 16:23:49 -83.889386 0.3364 BFGS: 233 16:23:49 -83.901049 0.3449 BFGS: 234 16:23:49 -83.912635 0.3367 BFGS: 235 16:23:49 -83.925546 0.3084 BFGS: 236 16:23:49 -83.937755 0.2649 BFGS: 237 16:23:49 -83.951607 0.1844 BFGS: 238 16:23:49 -83.962388 0.1071 BFGS: 239 16:23:49 -83.971679 0.1050 BFGS: 240 16:23:49 -83.978704 0.1062 BFGS: 241 16:23:49 -83.984830 0.1024 BFGS: 242 16:23:49 -83.991052 0.0894 BFGS: 243 16:23:49 -83.997067 0.0824 BFGS: 244 16:23:49 -84.002602 0.0853 BFGS: 245 16:23:49 -84.007316 0.0852 BFGS: 246 16:23:49 -84.010970 0.0816 BFGS: 247 16:23:49 -84.013687 0.0732 BFGS: 248 16:23:49 -84.015330 0.0726 BFGS: 249 16:23:49 -84.017566 0.0755 BFGS: 250 16:23:49 -84.018581 0.0748 BFGS: 251 16:23:49 -84.019525 0.0704 BFGS: 252 16:23:49 -84.020097 0.0652 BFGS: 253 16:23:49 -84.020498 0.0645 BFGS: 254 16:23:49 -84.020820 0.0679 BFGS: 255 16:23:49 -84.021261 0.0714 BFGS: 256 16:23:49 -84.021954 0.0760 BFGS: 257 16:23:49 -84.023008 0.0800 BFGS: 258 16:23:49 -84.024291 0.0829 BFGS: 259 16:23:49 -84.025503 0.0799 BFGS: 260 16:23:49 -84.026429 0.0746 BFGS: 261 16:23:50 -84.027036 0.0650 BFGS: 262 16:23:50 -84.027356 0.0597 BFGS: 263 16:23:50 -84.027495 0.0553 BFGS: 264 16:23:50 -84.027559 0.0549 BFGS: 265 16:23:50 -84.027604 0.0544 BFGS: 266 16:23:50 -84.027637 0.0541 BFGS: 267 16:23:50 -84.027665 0.0541 BFGS: 268 16:23:50 -84.027689 0.0556 BFGS: 269 16:23:50 -84.027718 0.0567 BFGS: 270 16:23:50 -84.027755 0.0572 BFGS: 271 16:23:50 -84.027798 0.0569 BFGS: 272 16:23:50 -84.027837 0.0566 BFGS: 273 16:23:50 -84.027868 0.0583 BFGS: 274 16:23:50 -84.027902 0.0590 BFGS: 275 16:23:50 -84.027955 0.0588 BFGS: 276 16:23:50 -84.028050 0.0572 BFGS: 277 16:23:50 -84.028231 0.0638 BFGS: 278 16:23:50 -84.028581 0.0705 BFGS: 279 16:23:50 -84.029244 0.0752 BFGS: 280 16:23:50 -84.029972 0.0756 BFGS: 281 16:23:50 -84.030782 0.0742 BFGS: 282 16:23:50 -84.031653 0.0720 BFGS: 283 16:23:50 -84.032565 0.0722 BFGS: 284 16:23:50 -84.033503 0.0732 BFGS: 285 16:23:50 -84.034455 0.0735 BFGS: 286 16:23:50 -84.035411 0.0732 BFGS: 287 16:23:50 -84.036364 0.0724 BFGS: 288 16:23:50 -84.037307 0.0713 BFGS: 289 16:23:50 -84.038235 0.0700 BFGS: 290 16:23:50 -84.039142 0.0684 BFGS: 291 16:23:50 -84.040026 0.0666 BFGS: 292 16:23:50 -84.040884 0.0648 BFGS: 293 16:23:50 -84.041714 0.0629 BFGS: 294 16:23:51 -84.042515 0.0610 BFGS: 295 16:23:51 -84.043287 0.0592 BFGS: 296 16:23:51 -84.044032 0.0575 BFGS: 297 16:23:51 -84.044752 0.0558 BFGS: 298 16:23:51 -84.045449 0.0544 BFGS: 299 16:23:51 -84.046129 0.0531 BFGS: 300 16:23:51 -84.046802 0.0519 BFGS: 301 16:23:51 -84.047481 0.0509 BFGS: 302 16:23:51 -84.048187 0.0498 BFGS: 303 16:23:51 -84.048942 0.0486 BFGS: 304 16:23:51 -84.049773 0.0472 BFGS: 305 16:23:51 -84.050718 0.0456 BFGS: 306 16:23:51 -84.051837 0.0439 BFGS: 307 16:23:51 -84.053228 0.0426 BFGS: 308 16:23:51 -84.055068 0.0475 BFGS: 309 16:23:51 -84.057668 0.0574 BFGS: 310 16:23:51 -84.061517 0.0696 BFGS: 311 16:23:51 -84.067204 0.0815 BFGS: 312 16:23:51 -84.074948 0.0860 BFGS: 313 16:23:51 -84.083770 0.0985 BFGS: 314 16:23:51 -84.091856 0.1136 BFGS: 315 16:23:51 -84.096472 0.1218 BFGS: 316 16:23:51 -84.099374 0.1036 BFGS: 317 16:23:51 -84.101496 0.1004 BFGS: 318 16:23:51 -84.103217 0.1095 BFGS: 319 16:23:51 -84.104776 0.1169 BFGS: 320 16:23:51 -84.106275 0.1229 BFGS: 321 16:23:51 -84.107744 0.1278 BFGS: 322 16:23:51 -84.109197 0.1319 BFGS: 323 16:23:51 -84.110638 0.1354 BFGS: 324 16:23:51 -84.112063 0.1386 BFGS: 325 16:23:51 -84.113471 0.1416 BFGS: 326 16:23:51 -84.114857 0.1446 BFGS: 327 16:23:51 -84.116217 0.1476 BFGS: 328 16:23:51 -84.117545 0.1508 BFGS: 329 16:23:51 -84.118823 0.1541 BFGS: 330 16:23:51 -84.120051 0.1578 BFGS: 331 16:23:51 -84.121233 0.1617 BFGS: 332 16:23:51 -84.122385 0.1659 BFGS: 333 16:23:51 -84.123496 0.1703 BFGS: 334 16:23:51 -84.124572 0.1748 BFGS: 335 16:23:51 -84.125591 0.1794 BFGS: 336 16:23:51 -84.126631 0.1838 BFGS: 337 16:23:51 -84.127769 0.1880 BFGS: 338 16:23:51 -84.129018 0.1919 BFGS: 339 16:23:51 -84.130382 0.1955 BFGS: 340 16:23:51 -84.131862 0.1989 BFGS: 341 16:23:51 -84.133411 0.2019 BFGS: 342 16:23:51 -84.135020 0.2046 BFGS: 343 16:23:52 -84.136686 0.2071 BFGS: 344 16:23:52 -84.138413 0.2094 BFGS: 345 16:23:52 -84.140205 0.2114 BFGS: 346 16:23:52 -84.142075 0.2133 BFGS: 347 16:23:52 -84.144048 0.2150 BFGS: 348 16:23:52 -84.146166 0.2164 BFGS: 349 16:23:52 -84.148509 0.2171 BFGS: 350 16:23:52 -84.151104 0.2155 BFGS: 351 16:23:52 -84.153737 0.2142 BFGS: 352 16:23:52 -84.156420 0.2119 BFGS: 353 16:23:52 -84.159034 0.2104 BFGS: 354 16:23:52 -84.161650 0.2084 BFGS: 355 16:23:52 -84.164216 0.2071 BFGS: 356 16:23:52 -84.166794 0.2056 BFGS: 357 16:23:52 -84.169376 0.2044 BFGS: 358 16:23:52 -84.172009 0.2030 BFGS: 359 16:23:52 -84.174571 0.2004 BFGS: 360 16:23:52 -84.177179 0.1988 BFGS: 361 16:23:52 -84.179829 0.1975 BFGS: 362 16:23:52 -84.182498 0.1963 BFGS: 363 16:23:52 -84.185169 0.1953 BFGS: 364 16:23:52 -84.187815 0.1945 BFGS: 365 16:23:52 -84.190414 0.1944 BFGS: 366 16:23:52 -84.193004 0.1948 BFGS: 367 16:23:52 -84.195622 0.1957 BFGS: 368 16:23:52 -84.198285 0.1970 BFGS: 369 16:23:52 -84.200991 0.1986 BFGS: 370 16:23:52 -84.203736 0.2005 BFGS: 371 16:23:52 -84.206512 0.2025 BFGS: 372 16:23:52 -84.209313 0.2047 BFGS: 373 16:23:52 -84.212132 0.2071 BFGS: 374 16:23:52 -84.214963 0.2094 BFGS: 375 16:23:52 -84.217801 0.2118 BFGS: 376 16:23:52 -84.220645 0.2142 BFGS: 377 16:23:52 -84.223484 0.2166 BFGS: 378 16:23:52 -84.226334 0.2188 BFGS: 379 16:23:52 -84.229258 0.2190 BFGS: 380 16:23:52 -84.232090 0.2213 BFGS: 381 16:23:52 -84.234917 0.2236 BFGS: 382 16:23:52 -84.237739 0.2257 BFGS: 383 16:23:52 -84.240557 0.2279 BFGS: 384 16:23:52 -84.243368 0.2299 BFGS: 385 16:23:52 -84.246172 0.2318 BFGS: 386 16:23:52 -84.248969 0.2337 BFGS: 387 16:23:52 -84.251757 0.2355 BFGS: 388 16:23:52 -84.254536 0.2373 BFGS: 389 16:23:52 -84.257304 0.2390 BFGS: 390 16:23:52 -84.260062 0.2406 BFGS: 391 16:23:52 -84.262808 0.2421 BFGS: 392 16:23:52 -84.265542 0.2436 BFGS: 393 16:23:52 -84.268264 0.2450 BFGS: 394 16:23:52 -84.270973 0.2463 BFGS: 395 16:23:52 -84.273669 0.2476 BFGS: 396 16:23:52 -84.276351 0.2488 BFGS: 397 16:23:52 -84.279020 0.2499 BFGS: 398 16:23:52 -84.281675 0.2510 BFGS: 399 16:23:52 -84.284315 0.2520 BFGS: 400 16:23:52 -84.286942 0.2530 BFGS: 401 16:23:52 -84.289554 0.2539 BFGS: 402 16:23:52 -84.292151 0.2548 BFGS: 403 16:23:52 -84.294734 0.2556 BFGS: 404 16:23:52 -84.297302 0.2564 BFGS: 405 16:23:52 -84.299856 0.2571 BFGS: 406 16:23:52 -84.302396 0.2577 BFGS: 407 16:23:52 -84.304920 0.2583 BFGS: 408 16:23:53 -84.307431 0.2589 BFGS: 409 16:23:53 -84.309927 0.2594 BFGS: 410 16:23:53 -84.312408 0.2599 BFGS: 411 16:23:53 -84.314876 0.2603 BFGS: 412 16:23:53 -84.317329 0.2607 BFGS: 413 16:23:53 -84.319769 0.2610 BFGS: 414 16:23:53 -84.322194 0.2613 BFGS: 415 16:23:53 -84.324606 0.2616 BFGS: 416 16:23:53 -84.327005 0.2618 BFGS: 417 16:23:53 -84.329390 0.2620 BFGS: 418 16:23:53 -84.331763 0.2622 BFGS: 419 16:23:53 -84.334122 0.2623 BFGS: 420 16:23:53 -84.336468 0.2623 BFGS: 421 16:23:53 -84.338803 0.2624 BFGS: 422 16:23:53 -84.341124 0.2624 BFGS: 423 16:23:53 -84.343434 0.2623 BFGS: 424 16:23:53 -84.345732 0.2623 BFGS: 425 16:23:53 -84.348018 0.2622 BFGS: 426 16:23:53 -84.350293 0.2621 BFGS: 427 16:23:53 -84.352557 0.2619 BFGS: 428 16:23:53 -84.354810 0.2617 BFGS: 429 16:23:53 -84.357052 0.2615 BFGS: 430 16:23:53 -84.359283 0.2613 BFGS: 431 16:23:53 -84.361505 0.2610 BFGS: 432 16:23:53 -84.363716 0.2607 BFGS: 433 16:23:53 -84.365918 0.2603 BFGS: 434 16:23:53 -84.368110 0.2600 BFGS: 435 16:23:53 -84.370293 0.2596 BFGS: 436 16:23:53 -84.372467 0.2592 BFGS: 437 16:23:53 -84.374633 0.2588 BFGS: 438 16:23:53 -84.376790 0.2583 BFGS: 439 16:23:53 -84.378939 0.2578 BFGS: 440 16:23:53 -84.381079 0.2573 BFGS: 441 16:23:53 -84.383213 0.2567 BFGS: 442 16:23:53 -84.385337 0.2563 BFGS: 443 16:23:53 -84.387457 0.2556 BFGS: 444 16:23:53 -84.389565 0.2552 BFGS: 445 16:23:53 -84.391673 0.2542 BFGS: 446 16:23:53 -84.393763 0.2540 BFGS: 447 16:23:53 -84.395858 0.2530 BFGS: 448 16:23:53 -84.397937 0.2525 BFGS: 449 16:23:53 -84.400016 0.2517 BFGS: 450 16:23:53 -84.402086 0.2511 BFGS: 451 16:23:53 -84.404153 0.2503 BFGS: 452 16:23:53 -84.406214 0.2496 BFGS: 453 16:23:53 -84.408271 0.2488 BFGS: 454 16:23:53 -84.410322 0.2480 BFGS: 455 16:23:53 -84.412370 0.2471 BFGS: 456 16:23:53 -84.414413 0.2463 BFGS: 457 16:23:53 -84.416452 0.2455 BFGS: 458 16:23:53 -84.418487 0.2446 BFGS: 459 16:23:53 -84.420520 0.2450 BFGS: 460 16:23:53 -84.422547 0.2462 BFGS: 461 16:23:53 -84.424574 0.2476 BFGS: 462 16:23:53 -84.426595 0.2488 BFGS: 463 16:23:53 -84.428616 0.2501 BFGS: 464 16:23:53 -84.430630 0.2512 BFGS: 465 16:23:53 -84.432646 0.2525 BFGS: 466 16:23:53 -84.434656 0.2535 BFGS: 467 16:23:53 -84.436668 0.2547 BFGS: 468 16:23:53 -84.438675 0.2557 BFGS: 469 16:23:53 -84.440683 0.2567 BFGS: 470 16:23:53 -84.442687 0.2577 BFGS: 471 16:23:53 -84.444692 0.2587 BFGS: 472 16:23:53 -84.446695 0.2596 BFGS: 473 16:23:53 -84.448698 0.2605 BFGS: 474 16:23:53 -84.450700 0.2613 BFGS: 475 16:23:53 -84.452702 0.2622 BFGS: 476 16:23:53 -84.454703 0.2630 BFGS: 477 16:23:53 -84.456706 0.2637 BFGS: 478 16:23:53 -84.458708 0.2644 BFGS: 479 16:23:53 -84.460711 0.2651 BFGS: 480 16:23:53 -84.462714 0.2657 BFGS: 481 16:23:53 -84.464719 0.2663 BFGS: 482 16:23:53 -84.466725 0.2669 BFGS: 483 16:23:54 -84.468732 0.2674 BFGS: 484 16:23:54 -84.470741 0.2679 BFGS: 485 16:23:54 -84.472752 0.2684 BFGS: 486 16:23:54 -84.474765 0.2688 BFGS: 487 16:23:54 -84.476781 0.2692 BFGS: 488 16:23:54 -84.478799 0.2695 BFGS: 489 16:23:54 -84.480820 0.2698 BFGS: 490 16:23:54 -84.482844 0.2701 BFGS: 491 16:23:54 -84.484872 0.2703 BFGS: 492 16:23:54 -84.486902 0.2705 BFGS: 493 16:23:54 -84.488938 0.2706 BFGS: 494 16:23:54 -84.490976 0.2707 BFGS: 495 16:23:54 -84.493020 0.2708 BFGS: 496 16:23:54 -84.495067 0.2708 BFGS: 497 16:23:54 -84.497119 0.2708 BFGS: 498 16:23:54 -84.499175 0.2708 BFGS: 499 16:23:54 -84.501236 0.2707 BFGS: 500 16:23:54 -84.503301 0.2706 BFGS: 501 16:23:54 -84.505370 0.2704 BFGS: 502 16:23:54 -84.507443 0.2702 BFGS: 503 16:23:54 -84.509521 0.2700 BFGS: 504 16:23:54 -84.511600 0.2697 BFGS: 505 16:23:54 -84.513684 0.2693 BFGS: 506 16:23:54 -84.515768 0.2690 BFGS: 507 16:23:54 -84.517856 0.2686 BFGS: 508 16:23:54 -84.519942 0.2682 BFGS: 509 16:23:54 -84.522032 0.2677 BFGS: 510 16:23:54 -84.524115 0.2672 BFGS: 511 16:23:54 -84.526204 0.2666 BFGS: 512 16:23:54 -84.528282 0.2660 BFGS: 513 16:23:54 -84.530365 0.2654 BFGS: 514 16:23:54 -84.532436 0.2648 BFGS: 515 16:23:54 -84.534509 0.2640 BFGS: 516 16:23:54 -84.536570 0.2633 BFGS: 517 16:23:54 -84.538630 0.2625 BFGS: 518 16:23:54 -84.540679 0.2618 BFGS: 519 16:23:54 -84.542724 0.2609 BFGS: 520 16:23:54 -84.544758 0.2600 BFGS: 521 16:23:54 -84.546786 0.2591 BFGS: 522 16:23:54 -84.548802 0.2582 BFGS: 523 16:23:54 -84.550811 0.2572 BFGS: 524 16:23:54 -84.552808 0.2562 BFGS: 525 16:23:54 -84.554796 0.2551 BFGS: 526 16:23:54 -84.556772 0.2541 BFGS: 527 16:23:54 -84.558737 0.2529 BFGS: 528 16:23:54 -84.560692 0.2518 BFGS: 529 16:23:54 -84.562632 0.2506 BFGS: 530 16:23:54 -84.564563 0.2494 BFGS: 531 16:23:54 -84.566478 0.2481 BFGS: 532 16:23:54 -84.568384 0.2468 BFGS: 533 16:23:54 -84.570272 0.2454 BFGS: 534 16:23:54 -84.572153 0.2441 BFGS: 535 16:23:54 -84.574012 0.2426 BFGS: 536 16:23:54 -84.575867 0.2412 BFGS: 537 16:23:54 -84.577698 0.2396 BFGS: 538 16:23:54 -84.579525 0.2381 BFGS: 539 16:23:54 -84.581329 0.2365 BFGS: 540 16:23:54 -84.583129 0.2349 BFGS: 541 16:23:54 -84.584907 0.2332 BFGS: 542 16:23:54 -84.586681 0.2314 BFGS: 543 16:23:54 -84.588437 0.2296 BFGS: 544 16:23:54 -84.590189 0.2278 BFGS: 545 16:23:54 -84.591928 0.2259 BFGS: 546 16:23:54 -84.593666 0.2240 BFGS: 547 16:23:54 -84.595399 0.2220 BFGS: 548 16:23:54 -84.597137 0.2200 BFGS: 549 16:23:54 -84.598879 0.2179 BFGS: 550 16:23:54 -84.601050 0.2114 BFGS: 551 16:23:54 -84.603289 0.2036 BFGS: 552 16:23:54 -84.605693 0.2001 BFGS: 553 16:23:54 -84.609957 0.1972 BFGS: 554 16:23:54 -84.614952 0.1957 BFGS: 555 16:23:54 -84.624892 0.1962 BFGS: 556 16:23:54 -84.635463 0.1948 BFGS: 557 16:23:54 -84.648569 0.1935 BFGS: 558 16:23:55 -84.657650 0.1891 BFGS: 559 16:23:55 -84.662948 0.1814 BFGS: 560 16:23:55 -84.666694 0.1750 BFGS: 561 16:23:55 -84.669922 0.1692 BFGS: 562 16:23:55 -84.672830 0.1646 BFGS: 563 16:23:55 -84.675581 0.1626 BFGS: 564 16:23:55 -84.678220 0.1615 BFGS: 565 16:23:55 -84.680782 0.1608 BFGS: 566 16:23:55 -84.683311 0.1596 BFGS: 567 16:23:55 -84.685799 0.1588 BFGS: 568 16:23:55 -84.688303 0.1576 BFGS: 569 16:23:55 -84.690811 0.1566 BFGS: 570 16:23:55 -84.693542 0.1553 BFGS: 571 16:23:55 -84.696655 0.1542 BFGS: 572 16:23:55 -84.700918 0.1522 BFGS: 573 16:23:55 -84.708229 0.1644 BFGS: 574 16:23:55 -84.724008 0.1879 BFGS: 575 16:23:55 -84.742186 0.2029 BFGS: 576 16:23:55 -84.762719 0.2180 BFGS: 577 16:23:55 -84.815405 0.2733 BFGS: 578 16:23:55 -84.870427 0.3380 BFGS: 579 16:23:55 -84.901949 0.3620 BFGS: 580 16:23:55 -84.927156 0.3794 BFGS: 581 16:23:55 -84.943144 0.3811 BFGS: 582 16:23:55 -84.960112 0.3817 BFGS: 583 16:23:55 -84.974926 0.3777 BFGS: 584 16:23:55 -84.990265 0.3728 BFGS: 585 16:23:55 -85.004564 0.3655 BFGS: 586 16:23:55 -85.018406 0.3566 BFGS: 587 16:23:55 -85.030965 0.3456 BFGS: 588 16:23:55 -85.042432 0.3334 BFGS: 589 16:23:55 -85.052668 0.3202 BFGS: 590 16:23:55 -85.061935 0.3069 BFGS: 591 16:23:55 -85.070325 0.2936 BFGS: 592 16:23:55 -85.078035 0.2807 BFGS: 593 16:23:55 -85.085155 0.2683 BFGS: 594 16:23:55 -85.091808 0.2597 BFGS: 595 16:23:55 -85.098052 0.2568 BFGS: 596 16:23:55 -85.103962 0.2540 BFGS: 597 16:23:55 -85.109573 0.2510 BFGS: 598 16:23:55 -85.114936 0.2482 BFGS: 599 16:23:55 -85.120070 0.2451 BFGS: 600 16:23:55 -85.125009 0.2422 BFGS: 601 16:23:55 -85.129767 0.2392 BFGS: 602 16:23:55 -85.134365 0.2362 BFGS: 603 16:23:55 -85.138812 0.2332 BFGS: 604 16:23:55 -85.143125 0.2302 BFGS: 605 16:23:55 -85.147308 0.2272 BFGS: 606 16:23:55 -85.151375 0.2242 BFGS: 607 16:23:55 -85.155326 0.2211 BFGS: 608 16:23:55 -85.159172 0.2181 BFGS: 609 16:23:55 -85.162914 0.2150 BFGS: 610 16:23:55 -85.166559 0.2119 BFGS: 611 16:23:55 -85.170108 0.2088 BFGS: 612 16:23:55 -85.173566 0.2057 BFGS: 613 16:23:55 -85.176932 0.2025 BFGS: 614 16:23:55 -85.180212 0.1994 BFGS: 615 16:23:55 -85.183403 0.1962 BFGS: 616 16:23:55 -85.186512 0.1933 BFGS: 617 16:23:55 -85.189534 0.1908 BFGS: 618 16:23:55 -85.192474 0.1882 BFGS: 619 16:23:55 -85.195331 0.1855 BFGS: 620 16:23:56 -85.198106 0.1826 BFGS: 621 16:23:56 -85.200797 0.1797 BFGS: 622 16:23:56 -85.203408 0.1767 BFGS: 623 16:23:56 -85.205935 0.1736 BFGS: 624 16:23:56 -85.208382 0.1704 BFGS: 625 16:23:56 -85.210744 0.1675 BFGS: 626 16:23:56 -85.213025 0.1649 BFGS: 627 16:23:56 -85.215221 0.1623 BFGS: 628 16:23:56 -85.217335 0.1596 BFGS: 629 16:23:56 -85.219362 0.1569 BFGS: 630 16:23:56 -85.221306 0.1541 BFGS: 631 16:23:56 -85.223163 0.1513 BFGS: 632 16:23:56 -85.224935 0.1484 BFGS: 633 16:23:56 -85.226617 0.1455 BFGS: 634 16:23:56 -85.228213 0.1426 BFGS: 635 16:23:56 -85.229717 0.1396 BFGS: 636 16:23:56 -85.231133 0.1366 BFGS: 637 16:23:56 -85.232456 0.1335 BFGS: 638 16:23:56 -85.233688 0.1321 BFGS: 639 16:23:56 -85.234824 0.1324 BFGS: 640 16:23:56 -85.235867 0.1329 BFGS: 641 16:23:56 -85.236812 0.1330 BFGS: 642 16:23:56 -85.237661 0.1333 BFGS: 643 16:23:56 -85.238409 0.1330 BFGS: 644 16:23:56 -85.239059 0.1331 BFGS: 645 16:23:56 -85.239604 0.1325 BFGS: 646 16:23:56 -85.240049 0.1324 BFGS: 647 16:23:56 -85.240387 0.1312 BFGS: 648 16:23:56 -85.240627 0.1309 BFGS: 649 16:23:56 -85.240763 0.1280 BFGS: 650 16:23:56 -85.240856 0.1283 BFGS: 651 16:23:56 -85.241044 0.1259 BFGS: 652 16:23:56 -85.241211 0.1261 BFGS: 653 16:23:56 -85.241282 0.1244 BFGS: 654 16:23:56 -85.241345 0.1248 BFGS: 655 16:23:56 -85.241474 0.1271 BFGS: 656 16:23:56 -85.241763 0.1287 BFGS: 657 16:23:56 -85.242382 0.1354 BFGS: 658 16:23:56 -85.242976 0.1356 BFGS: 659 16:23:56 -85.243581 0.1359 BFGS: 660 16:23:56 -85.244217 0.1343 BFGS: 661 16:23:56 -85.244889 0.1324 BFGS: 662 16:23:56 -85.245589 0.1296 BFGS: 663 16:23:56 -85.246315 0.1265 BFGS: 664 16:23:56 -85.247059 0.1231 BFGS: 665 16:23:56 -85.247818 0.1196 BFGS: 666 16:23:56 -85.248588 0.1159 BFGS: 667 16:23:56 -85.249367 0.1122 BFGS: 668 16:23:56 -85.250150 0.1095 BFGS: 669 16:23:56 -85.250938 0.1081 BFGS: 670 16:23:56 -85.251728 0.1065 BFGS: 671 16:23:56 -85.252518 0.1047 BFGS: 672 16:23:56 -85.253309 0.1026 BFGS: 673 16:23:56 -85.254098 0.1002 BFGS: 674 16:23:56 -85.254885 0.0976 BFGS: 675 16:23:56 -85.255668 0.0947 BFGS: 676 16:23:56 -85.256447 0.0915 BFGS: 677 16:23:56 -85.257220 0.0880 BFGS: 678 16:23:56 -85.257984 0.0842 BFGS: 679 16:23:56 -85.258740 0.0801 BFGS: 680 16:23:56 -85.259483 0.0757 BFGS: 681 16:23:56 -85.260211 0.0710 BFGS: 682 16:23:56 -85.260920 0.0658 BFGS: 683 16:23:56 -85.261608 0.0612 BFGS: 684 16:23:56 -85.262269 0.0578 BFGS: 685 16:23:56 -85.262898 0.0541 BFGS: 686 16:23:56 -85.263488 0.0501 BFGS: 687 16:23:56 -85.264029 0.0456 BFGS: 688 16:23:57 -85.264511 0.0404 BFGS: 689 16:23:57 -85.264914 0.0341 BFGS: 690 16:23:57 -85.265202 0.0253 BFGS: 691 16:23:57 -85.265293 0.0206 BFGS: 692 16:23:57 -85.265464 0.0080 BFGS: 693 16:23:57 -85.265509 0.0022 BFGS: 694 16:23:57 -85.265513 0.0006 BFGS: 695 16:23:57 -85.265514 0.0004 BFGS: 696 16:23:57 -85.265514 0.0004 BFGS: 697 16:23:57 -85.265514 0.0002 BFGS: 698 16:23:57 -85.265514 0.0001 BFGS: 699 16:23:57 -85.265514 0.0000 BFGS: 700 16:23:57 -85.265514 0.0000 BFGS: 701 16:23:57 -85.265514 0.0000 BFGS: 702 16:23:57 -85.265514 0.0000 BFGS: 703 16:23:57 -85.265514 0.0000 BFGS: 704 16:23:57 -85.265514 0.0000 BFGS: 705 16:23:57 -85.265514 0.0000 BFGS: 706 16:23:57 -85.265514 0.0000 BFGS: 707 16:23:57 -85.265514 0.0000 BFGS: 708 16:23:57 -85.265514 0.0000 BFGS: 709 16:23:57 -85.265514 0.0000 BFGS: 710 16:23:57 -85.265514 0.0000 BFGS: 711 16:23:57 -85.265514 0.0000 BFGS: 712 16:23:57 -85.265514 0.0000 BFGS: 713 16:23:57 -85.265514 0.0000 Minimization converged after 713 steps. Maximum force component: 8.82317652273201e-09 eV/Angstrom Maximum stress component: 9.171277864622516e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.09706418 0.62223412 0.69091542] [0.90293582 0.62223412 0.80908458] [0.90293582 0.37776588 0.30908458] [0.09706418 0.37776588 0.19091542] [0.01248298 0.39150081 0.61929734] [0.98751702 0.39150081 0.88070266] [0.98751702 0.60849919 0.38070266] [0.01248298 0.60849919 0.11929734] [0.55228101 0.52699893 0.39968921] [0.44771899 0.52699893 0.10031079] [0.44771899 0.47300107 0.60031079] [0.55228101 0.47300107 0.89968921] [0.59150649 0.29402253 0.51072357] [0.40849351 0.29402253 0.98927643] [0.40849351 0.70597747 0.48927643] [0.59150649 0.70597747 0.01072357] [0.9214503 0.19037817 0.96945053] [0.0785497 0.19037817 0.53054947] [0.0785497 0.80962183 0.03054947] [0.9214503 0.80962183 0.46945053] [0.85411969 0.97453319 0.7738756 ] [0.14588031 0.97453319 0.7261244 ] [0.14588031 0.02546681 0.2261244 ] [0.85411969 0.02546681 0.2738756 ] [0.45607919 0.12821536 0.58269479] [0.54392081 0.12821536 0.91730521] [0.54392081 0.87178464 0.41730521] [0.45607919 0.87178464 0.08269479] [0.32092319 0.89742173 0.55775005] [0.67907681 0.89742173 0.94224995] [0.67907681 0.10257827 0.44224995] [0.32092319 0.10257827 0.05775005]] cellpar = Cell([[6.6702662298481545, -1.1732312991053809e-17, 6.038214462370294], [3.2253974680901794e-17, 13.58896252807407, -5.877651339031201e-17], [-12.324617298449564, -1.9661300192434947e-17, -0.8688174079749204]]) forces = [[-6.59560894e-09 -1.86188960e-09 1.53482698e-09] [ 6.59560894e-09 -1.86188960e-09 -1.53482698e-09] [ 6.59560894e-09 1.86188960e-09 -1.53482698e-09] [-6.59560894e-09 1.86188960e-09 1.53482698e-09] [ 2.08633351e-09 -6.66280228e-09 3.68541653e-09] [-2.08633351e-09 -6.66280228e-09 -3.68541653e-09] [-2.08633351e-09 6.66280228e-09 -3.68541653e-09] [ 2.08633351e-09 6.66280228e-09 3.68541653e-09] [-4.82892751e-09 4.50514563e-09 5.12301531e-10] [ 4.82892751e-09 4.50514563e-09 -5.12301531e-10] [ 4.82892751e-09 -4.50514563e-09 -5.12301531e-10] [-4.82892751e-09 -4.50514563e-09 5.12301531e-10] [-2.95193980e-10 -3.30176338e-10 1.55769321e-09] [ 2.95193980e-10 -3.30176338e-10 -1.55769321e-09] [ 2.95193980e-10 3.30176338e-10 -1.55769321e-09] [-2.95193980e-10 3.30176338e-10 1.55769321e-09] [ 3.02093433e-09 -2.42937855e-09 1.70586327e-09] [-3.02093433e-09 -2.42937855e-09 -1.70586327e-09] [-3.02093433e-09 2.42937855e-09 -1.70586327e-09] [ 3.02093433e-09 2.42937855e-09 1.70586327e-09] [-9.88084182e-10 8.82317652e-09 -1.13855459e-09] [ 9.88084182e-10 8.82317652e-09 1.13855459e-09] [ 9.88084182e-10 -8.82317652e-09 1.13855459e-09] [-9.88084182e-10 -8.82317652e-09 -1.13855459e-09] [-2.75386989e-09 -8.20914954e-09 2.62723549e-09] [ 2.75386989e-09 -8.20914954e-09 -2.62723549e-09] [ 2.75386989e-09 8.20914954e-09 -2.62723549e-09] [-2.75386989e-09 8.20914954e-09 2.62723549e-09] [-8.56740005e-10 1.22978386e-09 -1.43879378e-09] [ 8.56740005e-10 1.22978386e-09 1.43879378e-09] [ 8.56740005e-10 -1.22978386e-09 1.43879378e-09] [-8.56740005e-10 -1.22978386e-09 -1.43879378e-09]] stress = [ 4.85948410e-11 2.34487304e-11 9.17127786e-11 -1.13421787e-28 4.24784693e-11 -1.33343608e-28] energy per atom = -2.6645473174830054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0