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 17:04:48 213.173429 36.059380 BFGS: 1 17:04:48 158.829469 29.978185 BFGS: 2 17:04:49 114.820125 24.999545 BFGS: 3 17:04:49 80.197406 20.966190 BFGS: 4 17:04:49 53.256133 17.738181 BFGS: 5 17:04:49 31.622943 15.047390 BFGS: 6 17:04:50 14.131941 12.762042 BFGS: 7 17:04:50 -0.151496 10.806661 BFGS: 8 17:04:50 -11.537268 9.164507 BFGS: 9 17:04:51 -20.586723 7.781245 BFGS: 10 17:04:51 -27.870980 6.591882 BFGS: 11 17:04:51 -33.815067 5.657691 BFGS: 12 17:04:51 -38.761224 4.936440 BFGS: 13 17:04:51 -43.045183 4.428987 BFGS: 14 17:04:51 -46.991710 4.321259 BFGS: 15 17:04:52 -50.738454 4.254588 BFGS: 16 17:04:52 -54.167743 4.047171 BFGS: 17 17:04:52 -57.323461 3.604770 BFGS: 18 17:04:52 -60.242427 3.024377 BFGS: 19 17:04:52 -62.705555 3.246037 BFGS: 20 17:04:52 -64.600967 3.308574 BFGS: 21 17:04:53 -66.052633 3.233078 BFGS: 22 17:04:53 -67.170330 3.054709 BFGS: 23 17:04:53 -68.049965 2.815385 BFGS: 24 17:04:53 -68.773701 2.554412 BFGS: 25 17:04:53 -69.404753 2.334228 BFGS: 26 17:04:53 -69.985007 2.205435 BFGS: 27 17:04:53 -70.537538 2.088507 BFGS: 28 17:04:53 -71.071368 1.981964 BFGS: 29 17:04:54 -71.586237 1.881154 BFGS: 30 17:04:54 -72.068722 1.782210 BFGS: 31 17:04:54 -72.505760 1.682219 BFGS: 32 17:04:54 -72.897377 1.577490 BFGS: 33 17:04:54 -73.242413 1.466345 BFGS: 34 17:04:54 -73.539446 1.348737 BFGS: 35 17:04:54 -73.787473 1.225723 BFGS: 36 17:04:54 -73.986752 1.098964 BFGS: 37 17:04:55 -74.139950 0.970336 BFGS: 38 17:04:55 -74.253580 0.841669 BFGS: 39 17:04:55 -74.339382 0.714592 BFGS: 40 17:04:55 -74.413645 0.613112 BFGS: 41 17:04:55 -74.490810 0.545844 BFGS: 42 17:04:56 -74.576798 0.517654 BFGS: 43 17:04:56 -74.669900 0.444435 BFGS: 44 17:04:56 -74.763625 0.406196 BFGS: 45 17:04:56 -74.847936 0.441948 BFGS: 46 17:04:56 -74.915981 0.525376 BFGS: 47 17:04:56 -74.973353 0.578307 BFGS: 48 17:04:57 -75.028066 0.595515 BFGS: 49 17:04:57 -75.082267 0.589309 BFGS: 50 17:04:57 -75.134192 0.579932 BFGS: 51 17:04:57 -75.183193 0.582850 BFGS: 52 17:04:57 -75.230735 0.604843 BFGS: 53 17:04:57 -75.278858 0.644398 BFGS: 54 17:04:57 -75.338870 0.689128 BFGS: 55 17:04:58 -75.418931 0.733866 BFGS: 56 17:04:58 -75.523197 0.774304 BFGS: 57 17:04:58 -75.652425 0.802481 BFGS: 58 17:04:58 -75.802127 0.809500 BFGS: 59 17:04:58 -75.961790 0.791407 BFGS: 60 17:04:58 -76.116457 0.741495 BFGS: 61 17:04:59 -76.259385 0.662884 BFGS: 62 17:04:59 -76.385934 0.658739 BFGS: 63 17:04:59 -76.493857 0.642743 BFGS: 64 17:04:59 -76.581911 0.613259 BFGS: 65 17:04:59 -76.651877 0.569203 BFGS: 66 17:04:59 -76.711655 0.508895 BFGS: 67 17:04:59 -76.769714 0.529283 BFGS: 68 17:05:00 -76.832954 0.512932 BFGS: 69 17:05:00 -76.903705 0.426527 BFGS: 70 17:05:00 -76.950432 0.428740 BFGS: 71 17:05:00 -77.011612 0.425849 BFGS: 72 17:05:00 -77.074014 0.441848 BFGS: 73 17:05:00 -77.155847 0.508342 BFGS: 74 17:05:00 -77.262932 0.618280 BFGS: 75 17:05:01 -77.388035 0.732924 BFGS: 76 17:05:01 -77.523074 0.863863 BFGS: 77 17:05:01 -77.660650 1.049231 BFGS: 78 17:05:01 -77.802868 1.205664 BFGS: 79 17:05:01 -77.970206 1.327719 BFGS: 80 17:05:01 -78.190126 1.396164 BFGS: 81 17:05:01 -78.416454 1.381531 BFGS: 82 17:05:02 -78.605603 1.321267 BFGS: 83 17:05:02 -78.771302 1.243487 BFGS: 84 17:05:02 -78.923549 1.156590 BFGS: 85 17:05:02 -79.065656 1.063749 BFGS: 86 17:05:02 -79.198729 0.965956 BFGS: 87 17:05:02 -79.322563 0.863357 BFGS: 88 17:05:03 -79.436414 0.755420 BFGS: 89 17:05:03 -79.539268 0.641005 BFGS: 90 17:05:03 -79.630303 0.607630 BFGS: 91 17:05:03 -79.709445 0.557322 BFGS: 92 17:05:03 -79.777047 0.415202 BFGS: 93 17:05:03 -79.828307 0.347797 BFGS: 94 17:05:03 -79.888447 0.338182 BFGS: 95 17:05:04 -79.930500 0.320138 BFGS: 96 17:05:04 -79.954046 0.328435 BFGS: 97 17:05:04 -79.972633 0.278295 BFGS: 98 17:05:04 -79.998039 0.340458 BFGS: 99 17:05:04 -80.024983 0.421325 BFGS: 100 17:05:04 -80.054661 0.503053 BFGS: 101 17:05:05 -80.090066 0.528910 BFGS: 102 17:05:05 -80.123342 0.503502 BFGS: 103 17:05:05 -80.155983 0.455025 BFGS: 104 17:05:05 -80.187273 0.404322 BFGS: 105 17:05:05 -80.217697 0.356186 BFGS: 106 17:05:05 -80.246910 0.324813 BFGS: 107 17:05:05 -80.275390 0.330655 BFGS: 108 17:05:06 -80.303413 0.334088 BFGS: 109 17:05:06 -80.331419 0.336679 BFGS: 110 17:05:06 -80.359697 0.349407 BFGS: 111 17:05:06 -80.388531 0.367890 BFGS: 112 17:05:06 -80.418104 0.384426 BFGS: 113 17:05:06 -80.448569 0.415162 BFGS: 114 17:05:06 -80.480021 0.446164 BFGS: 115 17:05:07 -80.512532 0.477110 BFGS: 116 17:05:07 -80.546131 0.507428 BFGS: 117 17:05:07 -80.580814 0.536429 BFGS: 118 17:05:07 -80.616529 0.563386 BFGS: 119 17:05:07 -80.653201 0.587645 BFGS: 120 17:05:08 -80.690727 0.608678 BFGS: 121 17:05:08 -80.729006 0.626175 BFGS: 122 17:05:08 -80.767934 0.640128 BFGS: 123 17:05:08 -80.807446 0.650951 BFGS: 124 17:05:08 -80.847530 0.659489 BFGS: 125 17:05:08 -80.888292 0.666911 BFGS: 126 17:05:09 -80.929903 0.674485 BFGS: 127 17:05:09 -80.972482 0.683162 BFGS: 128 17:05:09 -81.022150 0.690429 BFGS: 129 17:05:09 -81.082763 0.692417 BFGS: 130 17:05:09 -81.163230 0.688566 BFGS: 131 17:05:10 -81.273795 0.724209 BFGS: 132 17:05:10 -81.422966 0.764643 BFGS: 133 17:05:10 -81.586799 0.704388 BFGS: 134 17:05:10 -81.721358 0.667764 BFGS: 135 17:05:10 -81.834115 0.656646 BFGS: 136 17:05:10 -81.923284 0.635233 BFGS: 137 17:05:11 -82.003628 0.591868 BFGS: 138 17:05:11 -82.067899 0.588013 BFGS: 139 17:05:11 -82.144554 0.546460 BFGS: 140 17:05:11 -82.206205 0.516400 BFGS: 141 17:05:11 -82.311772 0.421536 BFGS: 142 17:05:12 -82.428767 0.501217 BFGS: 143 17:05:12 -82.527627 0.547602 BFGS: 144 17:05:12 -82.602280 0.494384 BFGS: 145 17:05:12 -82.665926 0.437878 BFGS: 146 17:05:12 -82.726533 0.481655 BFGS: 147 17:05:13 -82.778466 0.464400 BFGS: 148 17:05:13 -82.818163 0.414797 BFGS: 149 17:05:13 -82.842656 0.368054 BFGS: 150 17:05:13 -82.870582 0.350780 BFGS: 151 17:05:13 -82.903726 0.357642 BFGS: 152 17:05:13 -82.936138 0.338858 BFGS: 153 17:05:14 -82.963118 0.310636 BFGS: 154 17:05:14 -82.987675 0.288671 BFGS: 155 17:05:14 -83.010663 0.291338 BFGS: 156 17:05:14 -83.032266 0.294409 BFGS: 157 17:05:15 -83.052501 0.295035 BFGS: 158 17:05:15 -83.071363 0.290763 BFGS: 159 17:05:15 -83.088309 0.296439 BFGS: 160 17:05:15 -83.103731 0.296477 BFGS: 161 17:05:15 -83.118325 0.291064 BFGS: 162 17:05:16 -83.132522 0.281610 BFGS: 163 17:05:16 -83.146503 0.269700 BFGS: 164 17:05:16 -83.160284 0.256618 BFGS: 165 17:05:16 -83.173798 0.243233 BFGS: 166 17:05:16 -83.186954 0.230060 BFGS: 167 17:05:16 -83.199670 0.217360 BFGS: 168 17:05:17 -83.211895 0.205227 BFGS: 169 17:05:17 -83.223620 0.193665 BFGS: 170 17:05:17 -83.234892 0.182629 BFGS: 171 17:05:17 -83.245820 0.172024 BFGS: 172 17:05:17 -83.256599 0.164474 BFGS: 173 17:05:17 -83.267504 0.158390 BFGS: 174 17:05:18 -83.278427 0.149749 BFGS: 175 17:05:18 -83.289400 0.140488 BFGS: 176 17:05:18 -83.300039 0.135938 BFGS: 177 17:05:18 -83.309028 0.118682 BFGS: 178 17:05:18 -83.313512 0.099300 BFGS: 179 17:05:18 -83.320321 0.101486 BFGS: 180 17:05:18 -83.323422 0.116070 BFGS: 181 17:05:19 -83.326651 0.131985 BFGS: 182 17:05:19 -83.330779 0.146691 BFGS: 183 17:05:19 -83.337764 0.164520 BFGS: 184 17:05:19 -83.343820 0.174888 BFGS: 185 17:05:19 -83.350124 0.181615 BFGS: 186 17:05:19 -83.356981 0.202289 BFGS: 187 17:05:20 -83.364620 0.221410 BFGS: 188 17:05:20 -83.373139 0.236414 BFGS: 189 17:05:20 -83.382410 0.246375 BFGS: 190 17:05:20 -83.392139 0.250132 BFGS: 191 17:05:20 -83.402049 0.246531 BFGS: 192 17:05:21 -83.411974 0.234636 BFGS: 193 17:05:21 -83.421838 0.213783 BFGS: 194 17:05:21 -83.431602 0.183462 BFGS: 195 17:05:21 -83.441217 0.166563 BFGS: 196 17:05:21 -83.450577 0.169139 BFGS: 197 17:05:22 -83.459542 0.168205 BFGS: 198 17:05:22 -83.468456 0.155660 BFGS: 199 17:05:22 -83.477481 0.171381 BFGS: 200 17:05:22 -83.486670 0.208127 BFGS: 201 17:05:22 -83.495393 0.244276 BFGS: 202 17:05:22 -83.503388 0.279107 BFGS: 203 17:05:22 -83.510719 0.306854 BFGS: 204 17:05:23 -83.519600 0.329942 BFGS: 205 17:05:23 -83.530684 0.327659 BFGS: 206 17:05:23 -83.544206 0.306965 BFGS: 207 17:05:23 -83.557603 0.294824 BFGS: 208 17:05:23 -83.566361 0.303799 BFGS: 209 17:05:23 -83.579583 0.292244 BFGS: 210 17:05:23 -83.594916 0.299809 BFGS: 211 17:05:24 -83.611857 0.301673 BFGS: 212 17:05:24 -83.629442 0.299858 BFGS: 213 17:05:24 -83.647385 0.294158 BFGS: 214 17:05:24 -83.665434 0.285161 BFGS: 215 17:05:24 -83.683645 0.280539 BFGS: 216 17:05:24 -83.702041 0.287217 BFGS: 217 17:05:24 -83.720713 0.289411 BFGS: 218 17:05:25 -83.739423 0.283187 BFGS: 219 17:05:25 -83.757275 0.261525 BFGS: 220 17:05:25 -83.772128 0.216738 BFGS: 221 17:05:25 -83.780966 0.199956 BFGS: 222 17:05:25 -83.792597 0.177289 BFGS: 223 17:05:25 -83.801596 0.175551 BFGS: 224 17:05:26 -83.811325 0.204453 BFGS: 225 17:05:26 -83.818608 0.187047 BFGS: 226 17:05:26 -83.828448 0.153369 BFGS: 227 17:05:26 -83.838689 0.159190 BFGS: 228 17:05:26 -83.849000 0.190620 BFGS: 229 17:05:26 -83.858959 0.237603 BFGS: 230 17:05:26 -83.868433 0.276707 BFGS: 231 17:05:27 -83.878836 0.313795 BFGS: 232 17:05:27 -83.889386 0.336438 BFGS: 233 17:05:27 -83.901049 0.344913 BFGS: 234 17:05:27 -83.912635 0.336716 BFGS: 235 17:05:27 -83.925546 0.308408 BFGS: 236 17:05:27 -83.937755 0.264863 BFGS: 237 17:05:27 -83.951607 0.184396 BFGS: 238 17:05:28 -83.962388 0.107085 BFGS: 239 17:05:28 -83.971679 0.104950 BFGS: 240 17:05:28 -83.978704 0.106235 BFGS: 241 17:05:28 -83.984830 0.102416 BFGS: 242 17:05:28 -83.991052 0.089397 BFGS: 243 17:05:28 -83.997067 0.082392 BFGS: 244 17:05:28 -84.002602 0.085304 BFGS: 245 17:05:29 -84.007316 0.085178 BFGS: 246 17:05:29 -84.010970 0.081638 BFGS: 247 17:05:29 -84.013687 0.073229 BFGS: 248 17:05:29 -84.015330 0.072624 BFGS: 249 17:05:29 -84.017566 0.075516 BFGS: 250 17:05:29 -84.018581 0.074777 BFGS: 251 17:05:29 -84.019525 0.070367 BFGS: 252 17:05:30 -84.020097 0.065194 BFGS: 253 17:05:30 -84.020498 0.064480 BFGS: 254 17:05:30 -84.020820 0.067908 BFGS: 255 17:05:30 -84.021261 0.071433 BFGS: 256 17:05:30 -84.021954 0.075983 BFGS: 257 17:05:30 -84.023008 0.079977 BFGS: 258 17:05:31 -84.024291 0.082892 BFGS: 259 17:05:31 -84.025503 0.079884 BFGS: 260 17:05:31 -84.026429 0.074612 BFGS: 261 17:05:31 -84.027036 0.064995 BFGS: 262 17:05:31 -84.027356 0.059687 BFGS: 263 17:05:32 -84.027495 0.055333 BFGS: 264 17:05:32 -84.027559 0.054928 BFGS: 265 17:05:32 -84.027604 0.054391 BFGS: 266 17:05:32 -84.027637 0.054140 BFGS: 267 17:05:33 -84.027665 0.054142 BFGS: 268 17:05:33 -84.027689 0.055619 BFGS: 269 17:05:33 -84.027718 0.056709 BFGS: 270 17:05:33 -84.027755 0.057246 BFGS: 271 17:05:33 -84.027798 0.056861 BFGS: 272 17:05:33 -84.027837 0.056602 BFGS: 273 17:05:33 -84.027868 0.058340 BFGS: 274 17:05:34 -84.027902 0.059023 BFGS: 275 17:05:34 -84.027955 0.058768 BFGS: 276 17:05:34 -84.028050 0.057220 BFGS: 277 17:05:34 -84.028231 0.063785 BFGS: 278 17:05:34 -84.028581 0.070481 BFGS: 279 17:05:34 -84.029244 0.075166 BFGS: 280 17:05:35 -84.029972 0.075593 BFGS: 281 17:05:35 -84.030782 0.074211 BFGS: 282 17:05:35 -84.031653 0.072044 BFGS: 283 17:05:35 -84.032565 0.072153 BFGS: 284 17:05:35 -84.033503 0.073201 BFGS: 285 17:05:35 -84.034455 0.073494 BFGS: 286 17:05:35 -84.035411 0.073201 BFGS: 287 17:05:36 -84.036364 0.072448 BFGS: 288 17:05:36 -84.037307 0.071337 BFGS: 289 17:05:36 -84.038235 0.069950 BFGS: 290 17:05:36 -84.039142 0.068357 BFGS: 291 17:05:36 -84.040026 0.066617 BFGS: 292 17:05:37 -84.040884 0.064785 BFGS: 293 17:05:37 -84.041714 0.062909 BFGS: 294 17:05:37 -84.042515 0.061035 BFGS: 295 17:05:37 -84.043287 0.059206 BFGS: 296 17:05:37 -84.044032 0.057460 BFGS: 297 17:05:37 -84.044752 0.055836 BFGS: 298 17:05:38 -84.045449 0.054368 BFGS: 299 17:05:38 -84.046129 0.053076 BFGS: 300 17:05:38 -84.046802 0.051931 BFGS: 301 17:05:38 -84.047481 0.050854 BFGS: 302 17:05:38 -84.048187 0.049770 BFGS: 303 17:05:38 -84.048942 0.048572 BFGS: 304 17:05:39 -84.049773 0.047199 BFGS: 305 17:05:39 -84.050718 0.045624 BFGS: 306 17:05:39 -84.051837 0.043883 BFGS: 307 17:05:39 -84.053228 0.042624 BFGS: 308 17:05:39 -84.055068 0.047505 BFGS: 309 17:05:39 -84.057668 0.057373 BFGS: 310 17:05:39 -84.061517 0.069618 BFGS: 311 17:05:40 -84.067204 0.081485 BFGS: 312 17:05:40 -84.074948 0.086042 BFGS: 313 17:05:40 -84.083770 0.098547 BFGS: 314 17:05:40 -84.091856 0.113581 BFGS: 315 17:05:40 -84.096472 0.121751 BFGS: 316 17:05:40 -84.099374 0.103600 BFGS: 317 17:05:40 -84.101496 0.100442 BFGS: 318 17:05:40 -84.103217 0.109545 BFGS: 319 17:05:41 -84.104776 0.116882 BFGS: 320 17:05:41 -84.106275 0.122914 BFGS: 321 17:05:41 -84.107744 0.127771 BFGS: 322 17:05:41 -84.109197 0.131884 BFGS: 323 17:05:41 -84.110638 0.135433 BFGS: 324 17:05:41 -84.112063 0.138639 BFGS: 325 17:05:42 -84.113471 0.141643 BFGS: 326 17:05:42 -84.114857 0.144590 BFGS: 327 17:05:42 -84.116217 0.147599 BFGS: 328 17:05:42 -84.117545 0.150767 BFGS: 329 17:05:42 -84.118823 0.154141 BFGS: 330 17:05:42 -84.120051 0.157778 BFGS: 331 17:05:43 -84.121233 0.161702 BFGS: 332 17:05:43 -84.122385 0.165891 BFGS: 333 17:05:43 -84.123496 0.170288 BFGS: 334 17:05:43 -84.124572 0.174841 BFGS: 335 17:05:43 -84.125591 0.179407 BFGS: 336 17:05:43 -84.126631 0.183826 BFGS: 337 17:05:44 -84.127769 0.187999 BFGS: 338 17:05:44 -84.129018 0.191896 BFGS: 339 17:05:44 -84.130382 0.195512 BFGS: 340 17:05:44 -84.131862 0.198870 BFGS: 341 17:05:44 -84.133411 0.201900 BFGS: 342 17:05:44 -84.135020 0.204631 BFGS: 343 17:05:45 -84.136686 0.207106 BFGS: 344 17:05:45 -84.138413 0.209361 BFGS: 345 17:05:45 -84.140205 0.211424 BFGS: 346 17:05:45 -84.142075 0.213312 BFGS: 347 17:05:45 -84.144048 0.215015 BFGS: 348 17:05:45 -84.146166 0.216448 BFGS: 349 17:05:45 -84.148509 0.217094 BFGS: 350 17:05:46 -84.151104 0.215535 BFGS: 351 17:05:46 -84.153737 0.214226 BFGS: 352 17:05:46 -84.156420 0.211909 BFGS: 353 17:05:46 -84.159034 0.210392 BFGS: 354 17:05:46 -84.161650 0.208438 BFGS: 355 17:05:46 -84.164216 0.207085 BFGS: 356 17:05:46 -84.166794 0.205599 BFGS: 357 17:05:47 -84.169376 0.204389 BFGS: 358 17:05:47 -84.172009 0.202962 BFGS: 359 17:05:47 -84.174571 0.200351 BFGS: 360 17:05:47 -84.177179 0.198829 BFGS: 361 17:05:47 -84.179829 0.197545 BFGS: 362 17:05:47 -84.182498 0.196333 BFGS: 363 17:05:48 -84.185169 0.195273 BFGS: 364 17:05:48 -84.187815 0.194529 BFGS: 365 17:05:48 -84.190414 0.194368 BFGS: 366 17:05:48 -84.193004 0.194805 BFGS: 367 17:05:48 -84.195622 0.195713 BFGS: 368 17:05:48 -84.198285 0.197010 BFGS: 369 17:05:48 -84.200991 0.198615 BFGS: 370 17:05:49 -84.203736 0.200476 BFGS: 371 17:05:49 -84.206512 0.202535 BFGS: 372 17:05:49 -84.209313 0.204747 BFGS: 373 17:05:49 -84.212132 0.207062 BFGS: 374 17:05:49 -84.214963 0.209435 BFGS: 375 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17:06:35 -85.260211 0.070964 BFGS: 682 17:06:35 -85.260920 0.065847 BFGS: 683 17:06:35 -85.261608 0.061178 BFGS: 684 17:06:35 -85.262269 0.057759 BFGS: 685 17:06:35 -85.262898 0.054084 BFGS: 686 17:06:36 -85.263488 0.050064 BFGS: 687 17:06:36 -85.264029 0.045571 BFGS: 688 17:06:36 -85.264511 0.040395 BFGS: 689 17:06:36 -85.264914 0.034101 BFGS: 690 17:06:36 -85.265202 0.025336 BFGS: 691 17:06:36 -85.265293 0.020581 BFGS: 692 17:06:36 -85.265464 0.008021 BFGS: 693 17:06:37 -85.265509 0.002176 BFGS: 694 17:06:37 -85.265513 0.000647 BFGS: 695 17:06:37 -85.265514 0.000432 BFGS: 696 17:06:37 -85.265514 0.000409 BFGS: 697 17:06:37 -85.265514 0.000246 BFGS: 698 17:06:37 -85.265514 0.000112 BFGS: 699 17:06:37 -85.265514 0.000047 BFGS: 700 17:06:37 -85.265514 0.000032 BFGS: 701 17:06:38 -85.265514 0.000020 BFGS: 702 17:06:38 -85.265514 0.000013 BFGS: 703 17:06:38 -85.265514 0.000008 BFGS: 704 17:06:38 -85.265514 0.000006 BFGS: 705 17:06:38 -85.265514 0.000003 BFGS: 706 17:06:38 -85.265514 0.000002 BFGS: 707 17:06:38 -85.265514 0.000001 BFGS: 708 17:06:39 -85.265514 0.000001 BFGS: 709 17:06:39 -85.265514 0.000000 BFGS: 710 17:06:39 -85.265514 0.000000 BFGS: 711 17:06:39 -85.265514 0.000000 BFGS: 712 17:06:39 -85.265514 0.000000 BFGS: 713 17:06:39 -85.265514 0.000000 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