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 16:33:37 213.173429 36.059380 BFGS: 1 16:33:38 158.829469 29.978185 BFGS: 2 16:33:38 114.820125 24.999545 BFGS: 3 16:33:38 80.197406 20.966190 BFGS: 4 16:33:38 53.256133 17.738181 BFGS: 5 16:33:38 31.622943 15.047390 BFGS: 6 16:33:38 14.131941 12.762042 BFGS: 7 16:33:38 -0.151496 10.806661 BFGS: 8 16:33:38 -11.537268 9.164507 BFGS: 9 16:33:38 -20.586723 7.781245 BFGS: 10 16:33:38 -27.870980 6.591882 BFGS: 11 16:33:38 -33.815067 5.657691 BFGS: 12 16:33:38 -38.761224 4.936440 BFGS: 13 16:33:38 -43.045183 4.428987 BFGS: 14 16:33:38 -46.991710 4.321259 BFGS: 15 16:33:38 -50.738454 4.254588 BFGS: 16 16:33:38 -54.167743 4.047171 BFGS: 17 16:33:39 -57.323461 3.604770 BFGS: 18 16:33:39 -60.242427 3.024377 BFGS: 19 16:33:39 -62.705555 3.246037 BFGS: 20 16:33:39 -64.600967 3.308574 BFGS: 21 16:33:39 -66.052633 3.233078 BFGS: 22 16:33:39 -67.170330 3.054709 BFGS: 23 16:33:39 -68.049965 2.815385 BFGS: 24 16:33:39 -68.773701 2.554412 BFGS: 25 16:33:39 -69.404753 2.334228 BFGS: 26 16:33:39 -69.985007 2.205435 BFGS: 27 16:33:39 -70.537538 2.088507 BFGS: 28 16:33:39 -71.071368 1.981964 BFGS: 29 16:33:39 -71.586237 1.881154 BFGS: 30 16:33:39 -72.068722 1.782210 BFGS: 31 16:33:39 -72.505760 1.682219 BFGS: 32 16:33:39 -72.897377 1.577490 BFGS: 33 16:33:39 -73.242413 1.466345 BFGS: 34 16:33:40 -73.539446 1.348737 BFGS: 35 16:33:40 -73.787473 1.225723 BFGS: 36 16:33:40 -73.986752 1.098964 BFGS: 37 16:33:40 -74.139950 0.970336 BFGS: 38 16:33:40 -74.253580 0.841669 BFGS: 39 16:33:40 -74.339382 0.714592 BFGS: 40 16:33:40 -74.413645 0.613112 BFGS: 41 16:33:40 -74.490810 0.545844 BFGS: 42 16:33:41 -74.576798 0.517654 BFGS: 43 16:33:41 -74.669900 0.444435 BFGS: 44 16:33:41 -74.763625 0.406196 BFGS: 45 16:33:41 -74.847936 0.441948 BFGS: 46 16:33:41 -74.915981 0.525376 BFGS: 47 16:33:41 -74.973353 0.578307 BFGS: 48 16:33:41 -75.028066 0.595515 BFGS: 49 16:33:41 -75.082267 0.589309 BFGS: 50 16:33:42 -75.134192 0.579932 BFGS: 51 16:33:42 -75.183193 0.582850 BFGS: 52 16:33:42 -75.230735 0.604843 BFGS: 53 16:33:42 -75.278858 0.644398 BFGS: 54 16:33:42 -75.338870 0.689128 BFGS: 55 16:33:42 -75.418931 0.733866 BFGS: 56 16:33:42 -75.523197 0.774304 BFGS: 57 16:33:42 -75.652425 0.802481 BFGS: 58 16:33:42 -75.802127 0.809500 BFGS: 59 16:33:42 -75.961790 0.791407 BFGS: 60 16:33:42 -76.116457 0.741495 BFGS: 61 16:33:42 -76.259385 0.662884 BFGS: 62 16:33:42 -76.385934 0.658739 BFGS: 63 16:33:42 -76.493857 0.642743 BFGS: 64 16:33:42 -76.581911 0.613259 BFGS: 65 16:33:42 -76.651877 0.569203 BFGS: 66 16:33:42 -76.711655 0.508895 BFGS: 67 16:33:42 -76.769714 0.529283 BFGS: 68 16:33:43 -76.832954 0.512932 BFGS: 69 16:33:43 -76.903705 0.426527 BFGS: 70 16:33:43 -76.950432 0.428740 BFGS: 71 16:33:43 -77.011612 0.425849 BFGS: 72 16:33:43 -77.074014 0.441848 BFGS: 73 16:33:43 -77.155847 0.508342 BFGS: 74 16:33:43 -77.262932 0.618280 BFGS: 75 16:33:43 -77.388035 0.732924 BFGS: 76 16:33:43 -77.523074 0.863863 BFGS: 77 16:33:43 -77.660650 1.049231 BFGS: 78 16:33:43 -77.802868 1.205664 BFGS: 79 16:33:43 -77.970206 1.327719 BFGS: 80 16:33:43 -78.190126 1.396164 BFGS: 81 16:33:43 -78.416454 1.381531 BFGS: 82 16:33:43 -78.605603 1.321267 BFGS: 83 16:33:43 -78.771302 1.243487 BFGS: 84 16:33:43 -78.923549 1.156590 BFGS: 85 16:33:44 -79.065656 1.063749 BFGS: 86 16:33:44 -79.198729 0.965956 BFGS: 87 16:33:44 -79.322563 0.863357 BFGS: 88 16:33:44 -79.436414 0.755420 BFGS: 89 16:33:44 -79.539268 0.641005 BFGS: 90 16:33:44 -79.630303 0.607630 BFGS: 91 16:33:44 -79.709445 0.557322 BFGS: 92 16:33:44 -79.777047 0.415202 BFGS: 93 16:33:44 -79.828307 0.347797 BFGS: 94 16:33:44 -79.888447 0.338182 BFGS: 95 16:33:44 -79.930500 0.320138 BFGS: 96 16:33:44 -79.954046 0.328435 BFGS: 97 16:33:44 -79.972633 0.278295 BFGS: 98 16:33:44 -79.998039 0.340458 BFGS: 99 16:33:44 -80.024983 0.421325 BFGS: 100 16:33:44 -80.054661 0.503053 BFGS: 101 16:33:44 -80.090066 0.528910 BFGS: 102 16:33:44 -80.123342 0.503502 BFGS: 103 16:33:45 -80.155983 0.455025 BFGS: 104 16:33:45 -80.187273 0.404322 BFGS: 105 16:33:45 -80.217697 0.356186 BFGS: 106 16:33:45 -80.246910 0.324813 BFGS: 107 16:33:45 -80.275390 0.330655 BFGS: 108 16:33:45 -80.303413 0.334088 BFGS: 109 16:33:45 -80.331419 0.336679 BFGS: 110 16:33:45 -80.359697 0.349407 BFGS: 111 16:33:45 -80.388531 0.367890 BFGS: 112 16:33:45 -80.418104 0.384426 BFGS: 113 16:33:45 -80.448569 0.415162 BFGS: 114 16:33:45 -80.480021 0.446164 BFGS: 115 16:33:45 -80.512532 0.477110 BFGS: 116 16:33:45 -80.546131 0.507428 BFGS: 117 16:33:45 -80.580814 0.536429 BFGS: 118 16:33:45 -80.616529 0.563386 BFGS: 119 16:33:45 -80.653201 0.587645 BFGS: 120 16:33:45 -80.690727 0.608678 BFGS: 121 16:33:45 -80.729006 0.626175 BFGS: 122 16:33:46 -80.767934 0.640128 BFGS: 123 16:33:46 -80.807446 0.650951 BFGS: 124 16:33:46 -80.847530 0.659489 BFGS: 125 16:33:46 -80.888292 0.666911 BFGS: 126 16:33:46 -80.929903 0.674485 BFGS: 127 16:33:46 -80.972482 0.683162 BFGS: 128 16:33:46 -81.022150 0.690429 BFGS: 129 16:33:46 -81.082763 0.692417 BFGS: 130 16:33:46 -81.163230 0.688566 BFGS: 131 16:33:46 -81.273795 0.724209 BFGS: 132 16:33:46 -81.422966 0.764643 BFGS: 133 16:33:46 -81.586799 0.704388 BFGS: 134 16:33:46 -81.721358 0.667764 BFGS: 135 16:33:47 -81.834115 0.656646 BFGS: 136 16:33:47 -81.923284 0.635233 BFGS: 137 16:33:47 -82.003628 0.591868 BFGS: 138 16:33:47 -82.067899 0.588013 BFGS: 139 16:33:47 -82.144554 0.546460 BFGS: 140 16:33:47 -82.206205 0.516400 BFGS: 141 16:33:47 -82.311772 0.421536 BFGS: 142 16:33:47 -82.428767 0.501217 BFGS: 143 16:33:47 -82.527627 0.547602 BFGS: 144 16:33:47 -82.602280 0.494384 BFGS: 145 16:33:47 -82.665926 0.437878 BFGS: 146 16:33:47 -82.726533 0.481655 BFGS: 147 16:33:47 -82.778466 0.464400 BFGS: 148 16:33:47 -82.818163 0.414797 BFGS: 149 16:33:47 -82.842656 0.368054 BFGS: 150 16:33:48 -82.870582 0.350780 BFGS: 151 16:33:48 -82.903726 0.357642 BFGS: 152 16:33:48 -82.936138 0.338858 BFGS: 153 16:33:48 -82.963118 0.310636 BFGS: 154 16:33:48 -82.987675 0.288671 BFGS: 155 16:33:48 -83.010663 0.291338 BFGS: 156 16:33:48 -83.032266 0.294409 BFGS: 157 16:33:48 -83.052501 0.295035 BFGS: 158 16:33:48 -83.071363 0.290763 BFGS: 159 16:33:49 -83.088309 0.296439 BFGS: 160 16:33:49 -83.103731 0.296477 BFGS: 161 16:33:49 -83.118325 0.291064 BFGS: 162 16:33:49 -83.132522 0.281610 BFGS: 163 16:33:49 -83.146503 0.269700 BFGS: 164 16:33:49 -83.160284 0.256618 BFGS: 165 16:33:49 -83.173798 0.243233 BFGS: 166 16:33:49 -83.186954 0.230060 BFGS: 167 16:33:50 -83.199670 0.217360 BFGS: 168 16:33:50 -83.211895 0.205227 BFGS: 169 16:33:50 -83.223620 0.193665 BFGS: 170 16:33:50 -83.234892 0.182629 BFGS: 171 16:33:50 -83.245820 0.172024 BFGS: 172 16:33:50 -83.256599 0.164474 BFGS: 173 16:33:50 -83.267504 0.158390 BFGS: 174 16:33:50 -83.278427 0.149749 BFGS: 175 16:33:50 -83.289400 0.140488 BFGS: 176 16:33:51 -83.300039 0.135938 BFGS: 177 16:33:51 -83.309028 0.118682 BFGS: 178 16:33:51 -83.313512 0.099300 BFGS: 179 16:33:51 -83.320321 0.101486 BFGS: 180 16:33:51 -83.323422 0.116070 BFGS: 181 16:33:51 -83.326651 0.131985 BFGS: 182 16:33:51 -83.330779 0.146691 BFGS: 183 16:33:51 -83.337764 0.164520 BFGS: 184 16:33:51 -83.343820 0.174888 BFGS: 185 16:33:51 -83.350124 0.181615 BFGS: 186 16:33:51 -83.356981 0.202289 BFGS: 187 16:33:52 -83.364620 0.221410 BFGS: 188 16:33:52 -83.373139 0.236414 BFGS: 189 16:33:52 -83.382410 0.246375 BFGS: 190 16:33:52 -83.392139 0.250132 BFGS: 191 16:33:52 -83.402049 0.246531 BFGS: 192 16:33:52 -83.411974 0.234636 BFGS: 193 16:33:52 -83.421838 0.213783 BFGS: 194 16:33:52 -83.431602 0.183462 BFGS: 195 16:33:52 -83.441217 0.166563 BFGS: 196 16:33:52 -83.450577 0.169139 BFGS: 197 16:33:52 -83.459542 0.168205 BFGS: 198 16:33:53 -83.468456 0.155660 BFGS: 199 16:33:53 -83.477481 0.171381 BFGS: 200 16:33:53 -83.486670 0.208127 BFGS: 201 16:33:53 -83.495393 0.244276 BFGS: 202 16:33:53 -83.503388 0.279107 BFGS: 203 16:33:53 -83.510719 0.306854 BFGS: 204 16:33:53 -83.519600 0.329942 BFGS: 205 16:33:53 -83.530684 0.327659 BFGS: 206 16:33:53 -83.544205 0.306965 BFGS: 207 16:33:53 -83.557603 0.294824 BFGS: 208 16:33:53 -83.566361 0.303799 BFGS: 209 16:33:53 -83.579583 0.292244 BFGS: 210 16:33:53 -83.594916 0.299810 BFGS: 211 16:33:53 -83.611857 0.301673 BFGS: 212 16:33:53 -83.629442 0.299858 BFGS: 213 16:33:53 -83.647385 0.294158 BFGS: 214 16:33:54 -83.665434 0.285161 BFGS: 215 16:33:54 -83.683645 0.280539 BFGS: 216 16:33:54 -83.702041 0.287217 BFGS: 217 16:33:54 -83.720713 0.289411 BFGS: 218 16:33:54 -83.739423 0.283187 BFGS: 219 16:33:54 -83.757275 0.261525 BFGS: 220 16:33:54 -83.772128 0.216738 BFGS: 221 16:33:54 -83.780966 0.199956 BFGS: 222 16:33:54 -83.792597 0.177289 BFGS: 223 16:33:54 -83.801596 0.175551 BFGS: 224 16:33:55 -83.811325 0.204453 BFGS: 225 16:33:55 -83.818608 0.187047 BFGS: 226 16:33:55 -83.828448 0.153369 BFGS: 227 16:33:55 -83.838689 0.159190 BFGS: 228 16:33:55 -83.849000 0.190620 BFGS: 229 16:33:55 -83.858959 0.237603 BFGS: 230 16:33:55 -83.868433 0.276708 BFGS: 231 16:33:55 -83.878837 0.313795 BFGS: 232 16:33:55 -83.889386 0.336438 BFGS: 233 16:33:55 -83.901049 0.344913 BFGS: 234 16:33:55 -83.912635 0.336716 BFGS: 235 16:33:55 -83.925546 0.308407 BFGS: 236 16:33:55 -83.937755 0.264862 BFGS: 237 16:33:55 -83.951607 0.184395 BFGS: 238 16:33:56 -83.962388 0.107084 BFGS: 239 16:33:56 -83.971679 0.104950 BFGS: 240 16:33:56 -83.978704 0.106235 BFGS: 241 16:33:56 -83.984830 0.102416 BFGS: 242 16:33:56 -83.991052 0.089397 BFGS: 243 16:33:56 -83.997067 0.082392 BFGS: 244 16:33:56 -84.002602 0.085304 BFGS: 245 16:33:56 -84.007316 0.085178 BFGS: 246 16:33:56 -84.010970 0.081638 BFGS: 247 16:33:56 -84.013687 0.073229 BFGS: 248 16:33:56 -84.015330 0.072624 BFGS: 249 16:33:56 -84.017566 0.075516 BFGS: 250 16:33:56 -84.018581 0.074776 BFGS: 251 16:33:56 -84.019525 0.070367 BFGS: 252 16:33:57 -84.020097 0.065194 BFGS: 253 16:33:57 -84.020498 0.064480 BFGS: 254 16:33:57 -84.020820 0.067908 BFGS: 255 16:33:57 -84.021261 0.071433 BFGS: 256 16:33:57 -84.021954 0.075983 BFGS: 257 16:33:57 -84.023008 0.079977 BFGS: 258 16:33:57 -84.024291 0.082892 BFGS: 259 16:33:57 -84.025503 0.079884 BFGS: 260 16:33:57 -84.026429 0.074612 BFGS: 261 16:33:57 -84.027036 0.064994 BFGS: 262 16:33:57 -84.027356 0.059687 BFGS: 263 16:33:57 -84.027495 0.055332 BFGS: 264 16:33:57 -84.027559 0.054928 BFGS: 265 16:33:58 -84.027604 0.054391 BFGS: 266 16:33:58 -84.027637 0.054140 BFGS: 267 16:33:58 -84.027665 0.054142 BFGS: 268 16:33:58 -84.027690 0.055619 BFGS: 269 16:33:58 -84.027718 0.056709 BFGS: 270 16:33:58 -84.027755 0.057245 BFGS: 271 16:33:58 -84.027798 0.056861 BFGS: 272 16:33:58 -84.027837 0.056601 BFGS: 273 16:33:58 -84.027868 0.058340 BFGS: 274 16:33:58 -84.027902 0.059023 BFGS: 275 16:33:58 -84.027955 0.058768 BFGS: 276 16:33:58 -84.028050 0.057220 BFGS: 277 16:33:58 -84.028231 0.063785 BFGS: 278 16:33:58 -84.028581 0.070480 BFGS: 279 16:33:58 -84.029244 0.075166 BFGS: 280 16:33:58 -84.029972 0.075593 BFGS: 281 16:33:58 -84.030782 0.074211 BFGS: 282 16:33:58 -84.031653 0.072043 BFGS: 283 16:33:58 -84.032565 0.072153 BFGS: 284 16:33:59 -84.033503 0.073201 BFGS: 285 16:33:59 -84.034455 0.073494 BFGS: 286 16:33:59 -84.035411 0.073200 BFGS: 287 16:33:59 -84.036364 0.072448 BFGS: 288 16:33:59 -84.037307 0.071337 BFGS: 289 16:33:59 -84.038235 0.069950 BFGS: 290 16:33:59 -84.039142 0.068357 BFGS: 291 16:33:59 -84.040026 0.066617 BFGS: 292 16:33:59 -84.040884 0.064785 BFGS: 293 16:33:59 -84.041714 0.062909 BFGS: 294 16:33:59 -84.042515 0.061035 BFGS: 295 16:33:59 -84.043287 0.059206 BFGS: 296 16:33:59 -84.044032 0.057460 BFGS: 297 16:33:59 -84.044752 0.055836 BFGS: 298 16:33:59 -84.045449 0.054368 BFGS: 299 16:33:59 -84.046129 0.053076 BFGS: 300 16:33:59 -84.046802 0.051931 BFGS: 301 16:34:00 -84.047481 0.050854 BFGS: 302 16:34:00 -84.048187 0.049770 BFGS: 303 16:34:00 -84.048942 0.048572 BFGS: 304 16:34:00 -84.049773 0.047199 BFGS: 305 16:34:00 -84.050718 0.045624 BFGS: 306 16:34:00 -84.051837 0.043883 BFGS: 307 16:34:00 -84.053228 0.042624 BFGS: 308 16:34:00 -84.055068 0.047505 BFGS: 309 16:34:00 -84.057668 0.057374 BFGS: 310 16:34:00 -84.061517 0.069618 BFGS: 311 16:34:00 -84.067204 0.081485 BFGS: 312 16:34:00 -84.074948 0.086042 BFGS: 313 16:34:00 -84.083770 0.098547 BFGS: 314 16:34:00 -84.091856 0.113581 BFGS: 315 16:34:00 -84.096471 0.121744 BFGS: 316 16:34:01 -84.099375 0.103577 BFGS: 317 16:34:01 -84.101497 0.100446 BFGS: 318 16:34:01 -84.103219 0.109546 BFGS: 319 16:34:01 -84.104779 0.116887 BFGS: 320 16:34:01 -84.106277 0.122923 BFGS: 321 16:34:01 -84.107745 0.127784 BFGS: 322 16:34:01 -84.109198 0.131899 BFGS: 323 16:34:01 -84.110638 0.135451 BFGS: 324 16:34:01 -84.112063 0.138659 BFGS: 325 16:34:01 -84.113470 0.141666 BFGS: 326 16:34:01 -84.114855 0.144617 BFGS: 327 16:34:01 -84.116215 0.147629 BFGS: 328 16:34:01 -84.117542 0.150800 BFGS: 329 16:34:01 -84.118819 0.154177 BFGS: 330 16:34:02 -84.120046 0.157818 BFGS: 331 16:34:02 -84.121228 0.161745 BFGS: 332 16:34:02 -84.122378 0.165937 BFGS: 333 16:34:02 -84.123490 0.170337 BFGS: 334 16:34:02 -84.124565 0.174891 BFGS: 335 16:34:02 -84.125585 0.179459 BFGS: 336 16:34:02 -84.126619 0.183888 BFGS: 337 16:34:02 -84.127755 0.188060 BFGS: 338 16:34:02 -84.129001 0.191961 BFGS: 339 16:34:02 -84.130360 0.195576 BFGS: 340 16:34:02 -84.131832 0.198934 BFGS: 341 16:34:02 -84.133376 0.201972 BFGS: 342 16:34:02 -84.134976 0.204713 BFGS: 343 16:34:02 -84.136630 0.207199 BFGS: 344 16:34:02 -84.138339 0.209469 BFGS: 345 16:34:03 -84.140107 0.211553 BFGS: 346 16:34:03 -84.141941 0.213476 BFGS: 347 16:34:03 -84.143857 0.215246 BFGS: 348 16:34:03 -84.145882 0.216845 BFGS: 349 16:34:03 -84.148069 0.218133 BFGS: 350 16:34:03 -84.150506 0.218254 BFGS: 351 16:34:03 -84.153147 0.216364 BFGS: 352 16:34:03 -84.155778 0.215320 BFGS: 353 16:34:03 -84.158490 0.213011 BFGS: 354 16:34:03 -84.161136 0.211474 BFGS: 355 16:34:03 -84.163780 0.209646 BFGS: 356 16:34:03 -84.166392 0.208282 BFGS: 357 16:34:03 -84.169020 0.206868 BFGS: 358 16:34:03 -84.171676 0.205565 BFGS: 359 16:34:03 -84.174350 0.204013 BFGS: 360 16:34:04 -84.177357 0.194797 BFGS: 361 16:34:04 -84.180059 0.196761 BFGS: 362 16:34:04 -84.182787 0.196228 BFGS: 363 16:34:04 -84.185006 0.186811 BFGS: 364 16:34:04 -84.188195 0.189794 BFGS: 365 16:34:04 -84.191488 0.193407 BFGS: 366 16:34:04 -84.195023 0.204491 BFGS: 367 16:34:04 -84.198328 0.199699 BFGS: 368 16:34:04 -84.201494 0.197813 BFGS: 369 16:34:04 -84.204582 0.197408 BFGS: 370 16:34:04 -84.207608 0.201737 BFGS: 371 16:34:04 -84.210585 0.206157 BFGS: 372 16:34:04 -84.213523 0.210153 BFGS: 373 16:34:04 -84.216428 0.213790 BFGS: 374 16:34:04 -84.219307 0.217123 BFGS: 375 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16:34:28 -85.262467 0.037812 BFGS: 682 16:34:29 -85.262654 0.039586 BFGS: 683 16:34:29 -85.262694 0.040172 BFGS: 684 16:34:29 -85.262705 0.039823 BFGS: 685 16:34:29 -85.262713 0.039430 BFGS: 686 16:34:30 -85.262731 0.040345 BFGS: 687 16:34:30 -85.262755 0.041691 BFGS: 688 16:34:30 -85.262799 0.043541 BFGS: 689 16:34:30 -85.262880 0.045572 BFGS: 690 16:34:30 -85.263051 0.047362 BFGS: 691 16:34:30 -85.263268 0.047196 BFGS: 692 16:34:30 -85.263533 0.045530 BFGS: 693 16:34:31 -85.263835 0.042659 BFGS: 694 16:34:31 -85.264160 0.038750 BFGS: 695 16:34:31 -85.264494 0.033878 BFGS: 696 16:34:31 -85.264818 0.028074 BFGS: 697 16:34:31 -85.265111 0.021308 BFGS: 698 16:34:31 -85.265347 0.013457 BFGS: 699 16:34:32 -85.265491 0.004922 BFGS: 700 16:34:32 -85.265510 0.001834 BFGS: 701 16:34:32 -85.265512 0.001213 BFGS: 702 16:34:32 -85.265514 0.000612 BFGS: 703 16:34:32 -85.265514 0.000387 BFGS: 704 16:34:32 -85.265514 0.000133 BFGS: 705 16:34:33 -85.265514 0.000076 BFGS: 706 16:34:33 -85.265514 0.000055 BFGS: 707 16:34:33 -85.265514 0.000031 BFGS: 708 16:34:33 -85.265514 0.000012 BFGS: 709 16:34:33 -85.265514 0.000004 BFGS: 710 16:34:33 -85.265514 0.000001 BFGS: 711 16:34:33 -85.265514 0.000000 BFGS: 712 16:34:34 -85.265514 0.000000 BFGS: 713 16:34:34 -85.265514 0.000000 BFGS: 714 16:34:34 -85.265514 0.000000 BFGS: 715 16:34:34 -85.265514 0.000000 Minimization converged after 715 steps. Maximum force component: 9.37989424326657e-09 eV/Angstrom Maximum stress component: 1.1973487821403605e-10 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([[6.774165293504722, -8.768162652270247e-18, 5.9214162173744], [2.0725145647242074e-17, 13.588962528579586, -3.4913554901419366e-17], [-12.33785163572529, -7.036857106958526e-18, -0.6545626771079546]]) forces = [[-6.48609236e-09 -1.66281092e-09 -5.58562735e-09] [ 6.48609236e-09 -1.66281092e-09 5.58562735e-09] [ 6.48609236e-09 1.66281092e-09 5.58562735e-09] [-6.48609236e-09 1.66281092e-09 -5.58562735e-09] [ 3.04599899e-10 7.57229786e-10 3.35363619e-10] [-3.04599899e-10 7.57229786e-10 -3.35363619e-10] [-3.04599899e-10 -7.57229786e-10 -3.35363619e-10] [ 3.04599899e-10 -7.57229786e-10 3.35363619e-10] [-1.54375204e-09 4.61811241e-09 -6.04494751e-10] [ 1.54375204e-09 4.61811241e-09 6.04494751e-10] [ 1.54375204e-09 -4.61811241e-09 6.04494751e-10] [-1.54375204e-09 -4.61811241e-09 -6.04494751e-10] [-1.51988993e-09 -5.05697288e-09 -9.40599879e-10] [ 1.51988993e-09 -5.05697288e-09 9.40599879e-10] [ 1.51988993e-09 5.05697288e-09 9.40599879e-10] [-1.51988993e-09 5.05697288e-09 -9.40599879e-10] [ 9.37989424e-09 2.48651729e-09 -1.02688191e-09] [-9.37989424e-09 2.48651729e-09 1.02688191e-09] [-9.37989424e-09 -2.48651729e-09 1.02688191e-09] [ 9.37989424e-09 -2.48651729e-09 -1.02688191e-09] [ 7.73696218e-09 8.58767966e-10 -8.26969121e-09] [-7.73696218e-09 8.58767966e-10 8.26969121e-09] [-7.73696218e-09 -8.58767966e-10 8.26969121e-09] [ 7.73696218e-09 -8.58767966e-10 -8.26969121e-09] [ 8.14251958e-09 -1.26084042e-09 2.17306543e-09] [-8.14251958e-09 -1.26084042e-09 -2.17306543e-09] [-8.14251958e-09 1.26084042e-09 -2.17306543e-09] [ 8.14251958e-09 1.26084042e-09 2.17306543e-09] [ 6.98302309e-09 -5.48496756e-09 4.47028496e-09] [-6.98302309e-09 -5.48496756e-09 -4.47028496e-09] [-6.98302309e-09 5.48496756e-09 -4.47028496e-09] [ 6.98302309e-09 5.48496756e-09 4.47028496e-09]] stress = [ 1.07743415e-10 -1.03059101e-10 -1.19734878e-10 -1.37175007e-28 -2.04996096e-11 -2.35937990e-28] energy per atom = -2.6645473174829952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0