element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 16:31:49 -734.345229 5.037240 BFGS: 1 16:31:50 -746.546351 4.890580 BFGS: 2 16:31:50 -758.274479 4.669275 BFGS: 3 16:31:51 -769.372778 4.360713 BFGS: 4 16:31:51 -779.664013 3.956266 BFGS: 5 16:31:52 -788.970392 3.455241 BFGS: 6 16:31:52 -797.130206 2.867857 BFGS: 7 16:31:53 -800.663034 10.785957 BFGS: 8 16:31:53 -807.866426 1.961085 BFGS: 9 16:31:54 -811.923956 1.296385 BFGS: 10 16:31:54 -782.719749 55.285975 BFGS: 11 16:31:55 -812.253619 1.208884 BFGS: 12 16:31:55 -812.544841 1.140901 BFGS: 13 16:31:56 -813.125238 1.010579 BFGS: 14 16:31:56 -813.486022 2.289748 BFGS: 15 16:31:57 -813.751005 1.704209 BFGS: 16 16:31:57 -814.042349 1.618284 BFGS: 17 16:31:58 -814.321910 1.591406 BFGS: 18 16:31:58 -814.593658 1.575786 BFGS: 19 16:31:59 -814.858760 1.564138 BFGS: 20 16:31:59 -815.117724 1.553940 BFGS: 21 16:32:00 -815.370852 1.544282 BFGS: 22 16:32:00 -815.618370 1.534828 BFGS: 23 16:32:01 -815.860478 1.525449 BFGS: 24 16:32:02 -816.097360 1.516095 BFGS: 25 16:32:02 -816.329193 1.506747 BFGS: 26 16:32:03 -816.556151 1.497400 BFGS: 27 16:32:03 -816.778400 1.488051 BFGS: 28 16:32:04 -816.992233 1.565558 BFGS: 29 16:32:05 -817.121736 2.665609 BFGS: 30 16:32:06 -817.304346 3.258946 BFGS: 31 16:32:06 -817.494835 3.570405 BFGS: 32 16:32:07 -817.687528 3.767975 BFGS: 33 16:32:07 -817.881125 3.902497 BFGS: 34 16:32:07 -818.075105 3.996391 BFGS: 35 16:32:08 -818.269163 4.061994 BFGS: 36 16:32:09 -818.463079 4.107073 BFGS: 37 16:32:09 -818.656684 4.136923 BFGS: 38 16:32:10 -818.849848 4.155329 BFGS: 39 16:32:10 -819.042465 4.165074 BFGS: 40 16:32:11 -819.234453 4.168239 BFGS: 41 16:32:12 -819.425749 4.166391 BFGS: 42 16:32:12 -819.616301 4.160720 BFGS: 43 16:32:13 -819.806069 4.152128 BFGS: 44 16:32:13 -819.995025 4.141303 BFGS: 45 16:32:14 -820.183142 4.128769 BFGS: 46 16:32:14 -820.370404 4.114926 BFGS: 47 16:32:15 -820.556795 4.100078 BFGS: 48 16:32:16 -820.742303 4.084456 BFGS: 49 16:32:16 -820.926921 4.068239 BFGS: 50 16:32:17 -821.110640 4.051560 BFGS: 51 16:32:17 -821.293455 4.034523 BFGS: 52 16:32:18 -821.475361 4.017206 BFGS: 53 16:32:18 -821.656355 3.999670 BFGS: 54 16:32:18 -821.836433 3.980838 BFGS: 55 16:32:19 -822.015614 3.956296 BFGS: 56 16:32:20 -822.193969 3.929378 BFGS: 57 16:32:20 -822.371415 3.901593 BFGS: 58 16:32:21 -822.547923 3.873493 BFGS: 59 16:32:21 -822.723481 3.845283 BFGS: 60 16:32:22 -822.898086 3.817040 BFGS: 61 16:32:22 -823.071737 3.788796 BFGS: 62 16:32:23 -823.244435 3.760565 BFGS: 63 16:32:23 -823.416179 3.732352 BFGS: 64 16:32:23 -823.586972 3.704160 BFGS: 65 16:32:24 -823.756812 3.675992 BFGS: 66 16:32:25 -823.925703 3.647849 BFGS: 67 16:32:25 -824.093643 3.619733 BFGS: 68 16:32:26 -824.260635 3.591645 BFGS: 69 16:32:26 -824.426680 3.563586 BFGS: 70 16:32:26 -824.591777 3.535558 BFGS: 71 16:32:27 -824.755930 3.507561 BFGS: 72 16:32:27 -824.919138 3.479597 BFGS: 73 16:32:28 -825.081402 3.451667 BFGS: 74 16:32:28 -825.242725 3.423773 BFGS: 75 16:32:29 -825.403107 3.395914 BFGS: 76 16:32:29 -825.562549 3.368093 BFGS: 77 16:32:30 -825.721052 3.340311 BFGS: 78 16:32:31 -825.878619 3.312569 BFGS: 79 16:32:31 -826.035249 3.284867 BFGS: 80 16:32:32 -826.190945 3.257208 BFGS: 81 16:32:32 -826.345707 3.229591 BFGS: 82 16:32:33 -826.499538 3.202019 BFGS: 83 16:32:33 -826.652437 3.174492 BFGS: 84 16:32:34 -826.804408 3.147012 BFGS: 85 16:32:34 -826.955451 3.119578 BFGS: 86 16:32:35 -827.105568 3.092194 BFGS: 87 16:32:36 -827.254760 3.064858 BFGS: 88 16:32:36 -827.403028 3.037574 BFGS: 89 16:32:36 -827.550375 3.010340 BFGS: 90 16:32:37 -827.696801 2.983160 BFGS: 91 16:32:37 -827.842309 2.956032 BFGS: 92 16:32:38 -827.986899 2.928960 BFGS: 93 16:32:38 -828.130573 2.901942 BFGS: 94 16:32:39 -828.273334 2.874982 BFGS: 95 16:32:39 -828.415182 2.848078 BFGS: 96 16:32:40 -828.556119 2.821233 BFGS: 97 16:32:40 -828.696147 2.794447 BFGS: 98 16:32:40 -828.835268 2.767722 BFGS: 99 16:32:40 -828.973483 2.741057 BFGS: 100 16:32:41 -829.110793 2.714455 BFGS: 101 16:32:41 -829.247202 2.687915 BFGS: 102 16:32:41 -829.382709 2.661439 BFGS: 103 16:32:42 -829.517318 2.635028 BFGS: 104 16:32:43 -829.651029 2.608683 BFGS: 105 16:32:43 -829.783845 2.582403 BFGS: 106 16:32:43 -829.915768 2.556191 BFGS: 107 16:32:44 -830.046799 2.530047 BFGS: 108 16:32:44 -830.176939 2.503972 BFGS: 109 16:32:45 -830.306192 2.477967 BFGS: 110 16:32:46 -830.434558 2.452031 BFGS: 111 16:32:46 -830.562039 2.426168 BFGS: 112 16:32:47 -830.688638 2.400376 BFGS: 113 16:32:47 -830.814357 2.374657 BFGS: 114 16:32:48 -830.939196 2.349011 BFGS: 115 16:32:48 -831.063158 2.323440 BFGS: 116 16:32:49 -831.186246 2.297944 BFGS: 117 16:32:49 -831.308460 2.272523 BFGS: 118 16:32:50 -831.429802 2.247180 BFGS: 119 16:32:51 -831.550276 2.221913 BFGS: 120 16:32:51 -831.669882 2.196724 BFGS: 121 16:32:52 -831.788622 2.171613 BFGS: 122 16:32:52 -831.906499 2.146582 BFGS: 123 16:32:53 -832.023515 2.121631 BFGS: 124 16:32:53 -832.139671 2.096760 BFGS: 125 16:32:53 -832.254969 2.071971 BFGS: 126 16:32:54 -832.369412 2.047263 BFGS: 127 16:32:55 -832.483001 2.022638 BFGS: 128 16:32:55 -832.595739 1.998096 BFGS: 129 16:32:56 -832.707627 1.973638 BFGS: 130 16:32:56 -832.818667 1.949264 BFGS: 131 16:32:57 -832.928862 1.924975 BFGS: 132 16:32:58 -833.038213 1.900771 BFGS: 133 16:32:58 -833.146722 1.876653 BFGS: 134 16:32:59 -833.254392 1.852622 BFGS: 135 16:32:59 -833.361225 1.828678 BFGS: 136 16:33:00 -833.467222 1.804822 BFGS: 137 16:33:00 -833.572385 1.781054 BFGS: 138 16:33:00 -833.676718 1.757375 BFGS: 139 16:33:01 -833.780221 1.733785 BFGS: 140 16:33:01 -833.882896 1.710285 BFGS: 141 16:33:02 -833.984747 1.686875 BFGS: 142 16:33:02 -834.085774 1.663556 BFGS: 143 16:33:03 -834.185980 1.640328 BFGS: 144 16:33:04 -834.285368 1.617192 BFGS: 145 16:33:05 -834.383938 1.594148 BFGS: 146 16:33:05 -834.481693 1.571197 BFGS: 147 16:33:06 -834.578636 1.548339 BFGS: 148 16:33:06 -834.674767 1.525574 BFGS: 149 16:33:07 -834.770090 1.502903 BFGS: 150 16:33:07 -834.864607 1.480327 BFGS: 151 16:33:08 -834.958318 1.457846 BFGS: 152 16:33:08 -835.051228 1.435460 BFGS: 153 16:33:09 -835.143337 1.413169 BFGS: 154 16:33:10 -835.234647 1.390974 BFGS: 155 16:33:10 -835.325161 1.368876 BFGS: 156 16:33:11 -835.414882 1.346875 BFGS: 157 16:33:11 -835.503810 1.324971 BFGS: 158 16:33:12 -835.591948 1.303164 BFGS: 159 16:33:12 -835.679298 1.281455 BFGS: 160 16:33:13 -835.765862 1.259845 BFGS: 161 16:33:14 -835.851642 1.238332 BFGS: 162 16:33:14 -835.936640 1.216919 BFGS: 163 16:33:15 -836.020859 1.195605 BFGS: 164 16:33:16 -836.104300 1.174391 BFGS: 165 16:33:16 -836.186966 1.153276 BFGS: 166 16:33:17 -836.268858 1.132262 BFGS: 167 16:33:17 -836.349979 1.111348 BFGS: 168 16:33:18 -836.430330 1.090535 BFGS: 169 16:33:18 -836.509914 1.069823 BFGS: 170 16:33:19 -836.588733 1.049212 BFGS: 171 16:33:20 -836.666789 1.028703 BFGS: 172 16:33:20 -836.744083 1.008296 BFGS: 173 16:33:21 -836.820618 0.987991 BFGS: 174 16:33:22 -836.896397 0.967788 BFGS: 175 16:33:22 -836.971420 0.947688 BFGS: 176 16:33:23 -837.045690 0.927691 BFGS: 177 16:33:23 -837.119209 0.907798 BFGS: 178 16:33:24 -837.191980 0.888007 BFGS: 179 16:33:25 -837.264003 0.868320 BFGS: 180 16:33:25 -837.335282 0.848737 BFGS: 181 16:33:26 -837.405818 0.829259 BFGS: 182 16:33:26 -837.475613 0.809884 BFGS: 183 16:33:27 -837.544669 0.790614 BFGS: 184 16:33:27 -837.612989 0.771449 BFGS: 185 16:33:28 -837.680574 0.752389 BFGS: 186 16:33:28 -837.747426 0.733434 BFGS: 187 16:33:28 -837.813547 0.714584 BFGS: 188 16:33:28 -837.878940 0.695840 BFGS: 189 16:33:29 -837.943606 0.677202 BFGS: 190 16:33:30 -838.007548 0.667995 BFGS: 191 16:33:30 -838.070902 0.669818 BFGS: 192 16:33:31 -838.133826 0.671624 BFGS: 193 16:33:31 -838.196319 0.673404 BFGS: 194 16:33:32 -838.258381 0.675156 BFGS: 195 16:33:32 -838.320012 0.676878 BFGS: 196 16:33:33 -838.381212 0.678569 BFGS: 197 16:33:34 -838.441980 0.680232 BFGS: 198 16:33:34 -838.502316 0.681865 BFGS: 199 16:33:35 -838.562218 0.683469 BFGS: 200 16:33:35 -838.621685 0.685045 BFGS: 201 16:33:36 -838.680716 0.686593 BFGS: 202 16:33:37 -838.739309 0.688113 BFGS: 203 16:33:37 -838.797463 0.689607 BFGS: 204 16:33:38 -838.855175 0.691073 BFGS: 205 16:33:38 -838.912444 0.692514 BFGS: 206 16:33:39 -838.969268 0.693929 BFGS: 207 16:33:39 -839.025644 0.695318 BFGS: 208 16:33:40 -839.081571 0.696682 BFGS: 209 16:33:41 -839.137046 0.698021 BFGS: 210 16:33:41 -839.192066 0.699335 BFGS: 211 16:33:42 -839.246629 0.700625 BFGS: 212 16:33:42 -839.300733 0.701892 BFGS: 213 16:33:43 -839.354374 0.703135 BFGS: 214 16:33:43 -839.407551 0.704354 BFGS: 215 16:33:44 -839.460259 0.705551 BFGS: 216 16:33:45 -839.512497 0.706724 BFGS: 217 16:33:45 -839.564262 0.707875 BFGS: 218 16:33:46 -839.615549 0.709004 BFGS: 219 16:33:46 -839.666358 0.710111 BFGS: 220 16:33:46 -839.716683 0.711196 BFGS: 221 16:33:47 -839.766523 0.712259 BFGS: 222 16:33:47 -839.815875 0.713301 BFGS: 223 16:33:48 -839.864734 0.714322 BFGS: 224 16:33:48 -839.913099 0.715321 BFGS: 225 16:33:49 -839.960965 0.716300 BFGS: 226 16:33:49 -840.008330 0.717258 BFGS: 227 16:33:50 -840.055190 0.718196 BFGS: 228 16:33:50 -840.101542 0.719113 BFGS: 229 16:33:51 -840.147384 0.720010 BFGS: 230 16:33:52 -840.192711 0.720887 BFGS: 231 16:33:52 -840.237521 0.721744 BFGS: 232 16:33:53 -840.281810 0.722582 BFGS: 233 16:33:53 -840.325574 0.723399 BFGS: 234 16:33:54 -840.368812 0.724197 BFGS: 235 16:33:55 -840.411519 0.724976 BFGS: 236 16:33:55 -840.453692 0.725735 BFGS: 237 16:33:56 -840.495328 0.726475 BFGS: 238 16:33:57 -840.536424 0.727195 BFGS: 239 16:33:57 -840.576976 0.727897 BFGS: 240 16:33:58 -840.616981 0.728579 BFGS: 241 16:33:58 -840.656437 0.729242 BFGS: 242 16:33:58 -840.695339 0.729886 BFGS: 243 16:33:59 -840.733685 0.730512 BFGS: 244 16:33:59 -840.771471 0.731118 BFGS: 245 16:34:00 -840.808695 0.731705 BFGS: 246 16:34:01 -840.845353 0.732273 BFGS: 247 16:34:01 -840.881442 0.732823 BFGS: 248 16:34:02 -840.916958 0.733353 BFGS: 249 16:34:03 -840.951900 0.733865 BFGS: 250 16:34:03 -840.986263 0.734357 BFGS: 251 16:34:04 -841.020045 0.734831 BFGS: 252 16:34:05 -841.053242 0.735285 BFGS: 253 16:34:06 -841.085853 0.735720 BFGS: 254 16:34:06 -841.117873 0.736136 BFGS: 255 16:34:07 -841.149299 0.736533 BFGS: 256 16:34:08 -841.180130 0.736910 BFGS: 257 16:34:08 -841.210361 0.737267 BFGS: 258 16:34:09 -841.239991 0.737605 BFGS: 259 16:34:10 -841.269016 0.737923 BFGS: 260 16:34:10 -841.297434 0.738221 BFGS: 261 16:34:11 -841.325241 0.738499 BFGS: 262 16:34:11 -841.352436 0.738756 BFGS: 263 16:34:12 -841.379015 0.738993 BFGS: 264 16:34:13 -841.404976 0.739209 BFGS: 265 16:34:13 -841.430316 0.739404 BFGS: 266 16:34:14 -841.455034 0.739578 BFGS: 267 16:34:14 -841.479125 0.739730 BFGS: 268 16:34:15 -841.502589 0.739860 BFGS: 269 16:34:16 -841.525423 0.739968 BFGS: 270 16:34:16 -841.547625 0.740053 BFGS: 271 16:34:16 -841.569191 0.740115 BFGS: 272 16:34:17 -841.590122 0.740153 BFGS: 273 16:34:18 -841.610414 0.740167 BFGS: 274 16:34:18 -841.630066 0.740157 BFGS: 275 16:34:18 -841.649077 0.740121 BFGS: 276 16:34:19 -841.667444 0.740060 BFGS: 277 16:34:19 -841.685167 0.739972 BFGS: 278 16:34:20 -841.702245 0.739856 BFGS: 279 16:34:20 -841.718677 0.739712 BFGS: 280 16:34:20 -841.734461 0.739539 BFGS: 281 16:34:21 -841.749600 0.739336 BFGS: 282 16:34:21 -841.764091 0.739101 BFGS: 283 16:34:22 -841.777937 0.738833 BFGS: 284 16:34:22 -841.791139 0.738530 BFGS: 285 16:34:23 -841.803698 0.738192 BFGS: 286 16:34:23 -841.815618 0.737816 BFGS: 287 16:34:24 -841.826904 0.737399 BFGS: 288 16:34:25 -841.837559 0.736939 BFGS: 289 16:34:25 -841.847592 0.736434 BFGS: 290 16:34:26 -841.857011 0.735879 BFGS: 291 16:34:26 -841.865830 0.735270 BFGS: 292 16:34:27 -841.874064 0.734602 BFGS: 293 16:34:28 -841.881734 0.733869 BFGS: 294 16:34:29 -841.888869 0.733062 BFGS: 295 16:34:29 -841.895506 0.732172 BFGS: 296 16:34:30 -841.901697 0.731184 BFGS: 297 16:34:31 -841.907515 0.730082 BFGS: 298 16:34:32 -841.913060 0.728839 BFGS: 299 16:34:32 -841.918479 0.727422 BFGS: 300 16:34:33 -841.923984 0.725779 BFGS: 301 16:34:33 -841.929892 0.723831 BFGS: 302 16:34:34 -841.936677 0.721454 BFGS: 303 16:34:35 -841.945081 0.718444 BFGS: 304 16:34:36 -841.956346 0.714419 BFGS: 305 16:34:37 -841.972897 0.708534 BFGS: 306 16:34:37 -842.001195 0.698078 BFGS: 307 16:34:38 -842.059695 0.670334 BFGS: 308 16:34:39 -842.091396 0.659607 BFGS: 309 16:34:39 -842.114815 0.654458 BFGS: 310 16:34:40 -842.136520 0.650962 BFGS: 311 16:34:40 -842.157682 0.654077 BFGS: 312 16:34:41 -842.178740 0.657366 BFGS: 313 16:34:41 -842.199921 0.659687 BFGS: 314 16:34:42 -842.221361 0.661435 BFGS: 315 16:34:42 -842.243156 0.662836 BFGS: 316 16:34:43 -842.265373 0.664021 BFGS: 317 16:34:43 -842.288071 0.665065 BFGS: 318 16:34:44 -842.311299 0.666013 BFGS: 319 16:34:44 -842.335101 0.666889 BFGS: 320 16:34:45 -842.359521 0.667706 BFGS: 321 16:34:45 -842.384601 0.668468 BFGS: 322 16:34:46 -842.410382 0.669178 BFGS: 323 16:34:47 -842.436907 0.669834 BFGS: 324 16:34:48 -842.464216 0.670433 BFGS: 325 16:34:49 -842.492354 0.670970 BFGS: 326 16:34:49 -842.521363 0.671439 BFGS: 327 16:34:50 -842.551288 0.671833 BFGS: 328 16:34:51 -842.582173 0.672147 BFGS: 329 16:34:51 -842.614065 0.672371 BFGS: 330 16:34:52 -842.647009 0.672497 BFGS: 331 16:34:52 -842.681055 0.672514 BFGS: 332 16:34:53 -842.716251 0.672414 BFGS: 333 16:34:53 -842.752648 0.672183 BFGS: 334 16:34:54 -842.790296 0.671810 BFGS: 335 16:34:54 -842.829250 0.671281 BFGS: 336 16:34:55 -842.869564 0.670581 BFGS: 337 16:34:55 -842.911295 0.669693 BFGS: 338 16:34:56 -842.954503 0.668600 BFGS: 339 16:34:57 -842.999250 0.667282 BFGS: 340 16:34:57 -843.045601 0.665717 BFGS: 341 16:34:58 -843.093625 0.663881 BFGS: 342 16:34:59 -843.143393 0.661747 BFGS: 343 16:35:00 -843.194985 0.659287 BFGS: 344 16:35:00 -843.248482 0.656468 BFGS: 345 16:35:01 -843.303975 0.653252 BFGS: 346 16:35:01 -843.361560 0.649598 BFGS: 347 16:35:02 -843.421346 0.645460 BFGS: 348 16:35:03 -843.483451 0.640783 BFGS: 349 16:35:04 -843.429986 1.424795 BFGS: 350 16:35:04 -843.526978 0.165266 BFGS: 351 16:35:05 -843.561024 0.410794 BFGS: 352 16:35:06 -843.591940 0.513199 BFGS: 353 16:35:07 -843.621737 0.566024 BFGS: 354 16:35:07 -843.650773 0.574485 BFGS: 355 16:35:08 -843.678733 0.568688 BFGS: 356 16:35:09 -843.705682 0.564296 BFGS: 357 16:35:09 -843.731878 0.560638 BFGS: 358 16:35:10 -843.757457 0.557374 BFGS: 359 16:35:10 -843.782492 0.554320 BFGS: 360 16:35:11 -843.807024 0.551376 BFGS: 361 16:35:11 -843.831079 0.548487 BFGS: 362 16:35:12 -843.854674 0.545623 BFGS: 363 16:35:12 -843.877821 0.542766 BFGS: 364 16:35:13 -843.900529 0.539905 BFGS: 365 16:35:14 -843.922806 0.537566 BFGS: 366 16:35:14 -843.944660 0.538066 BFGS: 367 16:35:15 -843.966097 0.538537 BFGS: 368 16:35:16 -843.987126 0.538979 BFGS: 369 16:35:16 -844.007753 0.539389 BFGS: 370 16:35:17 -844.027981 0.526943 BFGS: 371 16:35:17 -844.047496 0.480495 BFGS: 372 16:35:18 -844.065799 0.445698 BFGS: 373 16:35:18 -844.083182 0.417774 BFGS: 374 16:35:19 -844.099781 0.394177 BFGS: 375 16:35:20 -844.115663 0.373427 BFGS: 376 16:35:20 -844.130864 0.354612 BFGS: 377 16:35:21 -844.145405 0.337683 BFGS: 378 16:35:21 -844.159296 0.321563 BFGS: 379 16:35:22 -844.172546 0.305956 BFGS: 380 16:35:22 -844.185157 0.290717 BFGS: 381 16:35:23 -844.197133 0.275743 BFGS: 382 16:35:23 -844.208477 0.260963 BFGS: 383 16:35:23 -844.219190 0.246324 BFGS: 384 16:35:24 -844.229274 0.231786 BFGS: 385 16:35:24 -844.238728 0.217322 BFGS: 386 16:35:25 -844.247556 0.202908 BFGS: 387 16:35:26 -844.255756 0.188527 BFGS: 388 16:35:26 -844.263330 0.174165 BFGS: 389 16:35:27 -844.270280 0.159809 BFGS: 390 16:35:27 -844.276604 0.145447 BFGS: 391 16:35:28 -844.282305 0.131068 BFGS: 392 16:35:28 -844.287382 0.116789 BFGS: 393 16:35:29 -844.291837 0.102473 BFGS: 394 16:35:29 -844.295670 0.088084 BFGS: 395 16:35:30 -844.298881 0.073596 BFGS: 396 16:35:30 -844.301470 0.058975 BFGS: 397 16:35:31 -844.303439 0.044166 BFGS: 398 16:35:32 -844.304786 0.029075 BFGS: 399 16:35:32 -844.305512 0.013498 BFGS: 400 16:35:33 -844.305650 0.002268 BFGS: 401 16:35:33 -844.305651 0.001458 BFGS: 402 16:35:34 -844.305651 0.000085 BFGS: 403 16:35:34 -844.305651 0.000026 BFGS: 404 16:35:35 -844.305651 0.000003 BFGS: 405 16:35:35 -844.305651 0.000002 BFGS: 406 16:35:36 -844.305651 0.000000 BFGS: 407 16:35:36 -844.305651 0.000000 BFGS: 408 16:35:36 -844.305651 0.000000 Minimization converged after 408 steps. Maximum force component: 5.834522410925566e-10 eV/Angstrom Maximum stress component: 2.6387740921009864e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.70471609e-01 1.67185392e-32 1.21372047e-32] [2.29528391e-01 5.00000000e-01 5.00000000e-01] [7.29528391e-01 5.00000000e-01 0.00000000e+00] [2.70471609e-01 1.88574665e-32 5.00000000e-01] [1.00000000e+00 7.70471609e-01 0.00000000e+00] [5.00000000e-01 2.29528391e-01 5.00000000e-01] [1.00000000e+00 7.29528391e-01 5.00000000e-01] [5.00000000e-01 2.70471609e-01 1.78875251e-32] [1.00000000e+00 0.00000000e+00 7.70471609e-01] [5.00000000e-01 5.00000000e-01 2.29528391e-01] [5.00000000e-01 0.00000000e+00 7.29528391e-01] [1.00000000e+00 5.00000000e-01 2.70471609e-01] [7.50000000e-01 2.04716088e-02 7.50000000e-01] [2.50000000e-01 4.79528391e-01 2.50000000e-01] [2.50000000e-01 9.79528391e-01 7.50000000e-01] [7.50000000e-01 5.20471609e-01 2.50000000e-01] [5.20471609e-01 2.50000000e-01 7.50000000e-01] [9.79528391e-01 7.50000000e-01 2.50000000e-01] [4.79528391e-01 2.50000000e-01 2.50000000e-01] [2.04716088e-02 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 9.79528391e-01] [2.50000000e-01 7.50000000e-01 5.20471609e-01] [7.50000000e-01 7.50000000e-01 2.04716088e-02] [2.50000000e-01 2.50000000e-01 4.79528391e-01] [7.70471609e-01 5.00000000e-01 5.00000000e-01] [2.29528391e-01 0.00000000e+00 0.00000000e+00] [7.29528391e-01 0.00000000e+00 5.00000000e-01] [2.70471609e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 2.70471609e-01 5.00000000e-01] [5.00000000e-01 7.29528391e-01 0.00000000e+00] [1.00000000e+00 2.29528391e-01 0.00000000e+00] [5.00000000e-01 7.70471609e-01 5.00000000e-01] [5.20471609e-01 7.50000000e-01 2.50000000e-01] [9.79528391e-01 2.50000000e-01 7.50000000e-01] [4.79528391e-01 7.50000000e-01 7.50000000e-01] [2.04716088e-02 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 4.79528391e-01] [2.50000000e-01 2.50000000e-01 2.04716088e-02] [7.50000000e-01 2.50000000e-01 5.20471609e-01] [2.50000000e-01 7.50000000e-01 9.79528391e-01] [5.00000000e-01 0.00000000e+00 2.70471609e-01] [1.00000000e+00 5.00000000e-01 7.29528391e-01] [1.00000000e+00 0.00000000e+00 2.29528391e-01] [5.00000000e-01 5.00000000e-01 7.70471609e-01] [2.50000000e-01 2.04716088e-02 2.50000000e-01] [7.50000000e-01 4.79528391e-01 7.50000000e-01] [7.50000000e-01 9.79528391e-01 2.50000000e-01] [2.50000000e-01 5.20471609e-01 7.50000000e-01] [1.25000000e-01 8.05108039e-01 4.44891961e-01] [8.75000000e-01 6.94891961e-01 9.44891961e-01] [3.75000000e-01 3.05108039e-01 5.55108039e-01] [6.25000000e-01 1.94891961e-01 5.51080387e-02] [4.44891961e-01 1.25000000e-01 8.05108039e-01] [9.44891961e-01 8.75000000e-01 6.94891961e-01] [5.55108039e-01 3.75000000e-01 3.05108039e-01] [5.51080387e-02 6.25000000e-01 1.94891961e-01] [8.05108039e-01 4.44891961e-01 1.25000000e-01] [6.94891961e-01 9.44891961e-01 8.75000000e-01] [3.05108039e-01 5.55108039e-01 3.75000000e-01] [1.94891961e-01 5.51080387e-02 6.25000000e-01] [1.25000000e-01 3.05108039e-01 9.44891961e-01] [8.75000000e-01 1.94891961e-01 4.44891961e-01] [3.75000000e-01 8.05108039e-01 5.51080387e-02] [6.25000000e-01 6.94891961e-01 5.55108039e-01] [4.44891961e-01 6.25000000e-01 3.05108039e-01] [9.44891961e-01 3.75000000e-01 1.94891961e-01] [5.55108039e-01 8.75000000e-01 8.05108039e-01] [5.51080387e-02 1.25000000e-01 6.94891961e-01] [8.05108039e-01 9.44891961e-01 6.25000000e-01] [6.94891961e-01 4.44891961e-01 3.75000000e-01] [3.05108039e-01 5.51080387e-02 8.75000000e-01] [1.94891961e-01 5.55108039e-01 1.25000000e-01] [6.25000000e-01 8.05108039e-01 9.44891961e-01] [3.75000000e-01 6.94891961e-01 4.44891961e-01] [8.75000000e-01 3.05108039e-01 5.51080387e-02] [1.25000000e-01 1.94891961e-01 5.55108039e-01] [9.44891961e-01 1.25000000e-01 3.05108039e-01] [4.44891961e-01 8.75000000e-01 1.94891961e-01] [5.51080387e-02 3.75000000e-01 8.05108039e-01] [5.55108039e-01 6.25000000e-01 6.94891961e-01] [3.05108039e-01 4.44891961e-01 6.25000000e-01] [1.94891961e-01 9.44891961e-01 3.75000000e-01] [8.05108039e-01 5.55108039e-01 8.75000000e-01] [6.94891961e-01 5.51080387e-02 1.25000000e-01] [6.25000000e-01 3.05108039e-01 4.44891961e-01] [3.75000000e-01 1.94891961e-01 9.44891961e-01] [8.75000000e-01 8.05108039e-01 5.55108039e-01] [1.25000000e-01 6.94891961e-01 5.51080387e-02] [9.44891961e-01 6.25000000e-01 8.05108039e-01] [4.44891961e-01 3.75000000e-01 6.94891961e-01] [5.51080387e-02 8.75000000e-01 3.05108039e-01] [5.55108039e-01 1.25000000e-01 1.94891961e-01] [3.05108039e-01 9.44891961e-01 1.25000000e-01] [1.94891961e-01 4.44891961e-01 8.75000000e-01] [8.05108039e-01 5.51080387e-02 3.75000000e-01] [6.94891961e-01 5.55108039e-01 6.25000000e-01] [1.25000000e-01 9.79128827e-01 2.70871173e-01] [8.75000000e-01 5.20871173e-01 7.70871173e-01] [3.75000000e-01 4.79128827e-01 7.29128827e-01] [6.25000000e-01 2.08711732e-02 2.29128827e-01] [2.70871173e-01 1.25000000e-01 9.79128827e-01] [7.70871173e-01 8.75000000e-01 5.20871173e-01] [7.29128827e-01 3.75000000e-01 4.79128827e-01] [2.29128827e-01 6.25000000e-01 2.08711732e-02] [9.79128827e-01 2.70871173e-01 1.25000000e-01] [5.20871173e-01 7.70871173e-01 8.75000000e-01] [4.79128827e-01 7.29128827e-01 3.75000000e-01] [2.08711732e-02 2.29128827e-01 6.25000000e-01] [1.25000000e-01 4.79128827e-01 7.70871173e-01] [8.75000000e-01 2.08711732e-02 2.70871173e-01] [3.75000000e-01 9.79128827e-01 2.29128827e-01] [6.25000000e-01 5.20871173e-01 7.29128827e-01] [2.70871173e-01 6.25000000e-01 4.79128827e-01] [7.70871173e-01 3.75000000e-01 2.08711732e-02] [7.29128827e-01 8.75000000e-01 9.79128827e-01] [2.29128827e-01 1.25000000e-01 5.20871173e-01] [9.79128827e-01 7.70871173e-01 6.25000000e-01] [5.20871173e-01 2.70871173e-01 3.75000000e-01] [4.79128827e-01 2.29128827e-01 8.75000000e-01] [2.08711732e-02 7.29128827e-01 1.25000000e-01] [6.25000000e-01 9.79128827e-01 7.70871173e-01] [3.75000000e-01 5.20871173e-01 2.70871173e-01] [8.75000000e-01 4.79128827e-01 2.29128827e-01] [1.25000000e-01 2.08711732e-02 7.29128827e-01] [7.70871173e-01 1.25000000e-01 4.79128827e-01] [2.70871173e-01 8.75000000e-01 2.08711732e-02] [2.29128827e-01 3.75000000e-01 9.79128827e-01] [7.29128827e-01 6.25000000e-01 5.20871173e-01] [4.79128827e-01 2.70871173e-01 6.25000000e-01] [2.08711732e-02 7.70871173e-01 3.75000000e-01] [9.79128827e-01 7.29128827e-01 8.75000000e-01] [5.20871173e-01 2.29128827e-01 1.25000000e-01] [6.25000000e-01 4.79128827e-01 2.70871173e-01] [3.75000000e-01 2.08711732e-02 7.70871173e-01] [8.75000000e-01 9.79128827e-01 7.29128827e-01] [1.25000000e-01 5.20871173e-01 2.29128827e-01] [7.70871173e-01 6.25000000e-01 9.79128827e-01] [2.70871173e-01 3.75000000e-01 5.20871173e-01] [2.29128827e-01 8.75000000e-01 4.79128827e-01] [7.29128827e-01 1.25000000e-01 2.08711732e-02] [4.79128827e-01 7.70871173e-01 1.25000000e-01] [2.08711732e-02 2.70871173e-01 8.75000000e-01] [9.79128827e-01 2.29128827e-01 3.75000000e-01] [5.20871173e-01 7.29128827e-01 6.25000000e-01]] cellpar = Cell([[12.807214296269537, -3.36840149242982e-32, -2.0348700617102868e-32], [5.261936370197158e-33, 12.807214296269537, -2.8543414984353734e-18], [2.0362301270630415e-32, -2.854341498435346e-18, 12.807214296269537]]) forces = [[-5.83452241e-10 1.99957399e-29 -5.05155533e-30] [ 5.83452241e-10 -3.78866650e-29 -3.36770355e-29] [ 5.83452241e-10 -2.69416284e-29 5.38832569e-29] [-5.83452241e-10 1.34708142e-29 2.69416284e-29] [-2.69416284e-29 -5.83452241e-10 1.63710929e-28] [ 2.69416284e-29 5.83452241e-10 -1.56975522e-28] [ 4.71478498e-29 5.83452241e-10 -1.83917151e-28] [-2.39715562e-43 -5.83452241e-10 1.43504708e-28] [ 1.34708142e-29 6.26798227e-29 -5.83452241e-10] [-2.02062213e-29 -1.70446336e-28 5.83452241e-10] [-2.69416284e-29 -2.22673801e-29 5.83452241e-10] [ 6.73540711e-30 1.50240115e-28 -5.83452241e-10] [-6.73540711e-30 -5.83452241e-10 1.16563080e-28] [ 7.32475523e-29 5.83452241e-10 -4.01975956e-28] [-3.36770355e-29 5.83452241e-10 -2.24329593e-28] [-5.38832569e-29 -5.83452241e-10 2.10858779e-28] [-5.83452241e-10 2.69416284e-28 -6.73540711e-30] [ 5.83452241e-10 2.69416284e-29 5.38832569e-29] [ 5.83452241e-10 2.69416284e-29 -4.04124427e-29] [-5.83452241e-10 -3.26667245e-28 -7.07217746e-29] [-1.21237328e-28 -8.96214512e-29 5.83452241e-10] [ 1.61649771e-28 7.61506370e-29 -5.83452241e-10] [ 5.38832569e-29 6.26798227e-29 -5.83452241e-10] [-5.72509604e-29 -7.78344887e-29 5.83452241e-10] [-5.83452241e-10 3.36770355e-30 -2.02062213e-29] [ 5.83452241e-10 -2.69416284e-29 -9.27010184e-43] [ 5.83452241e-10 -2.69416284e-29 5.38832569e-29] [-5.83452241e-10 -2.69416284e-29 9.27022193e-43] [-4.46220721e-29 -5.83452241e-10 1.61185152e-28] [ 7.40894782e-29 5.83452241e-10 -1.72130188e-28] [-1.34708142e-29 5.83452241e-10 -1.70446336e-28] [-2.39715562e-43 -5.83452241e-10 1.56975522e-28] [-5.83452241e-10 -8.08248853e-29 -1.41443549e-28] [ 5.83452241e-10 2.35739249e-29 6.06186640e-29] [ 5.83452241e-10 3.23299541e-28 1.54914364e-28] [-5.83452241e-10 -2.96357913e-28 6.73540711e-29] [ 9.27635787e-43 -1.03092265e-28 5.83452241e-10] [-6.73540711e-29 1.09827673e-28 -5.83452241e-10] [-7.07217746e-29 2.81608613e-29 -5.83452241e-10] [-1.34708142e-29 -6.94152299e-29 5.83452241e-10] [ 3.36770355e-30 1.26666190e-28 -5.83452241e-10] [-4.04124427e-29 -1.60343226e-28 5.83452241e-10] [-3.36770355e-29 -1.30033894e-28 5.83452241e-10] [-1.34708142e-29 1.03092265e-28 -5.83452241e-10] [-1.34708142e-29 -5.83452241e-10 1.30033894e-28] [ 6.73540711e-29 5.83452241e-10 -1.03092265e-28] [-2.69416284e-29 5.83452241e-10 -4.12920992e-28] [-1.34708142e-29 -5.83452241e-10 2.27697297e-28] [ 2.69416284e-29 -4.00673957e-10 4.00673957e-10] [ 1.07766514e-28 4.00673957e-10 4.00673957e-10] [-1.07766514e-28 -4.00673957e-10 -4.00673957e-10] [-5.38832569e-29 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 3.54148743e-29 -4.00673957e-10] [ 4.00673957e-10 -1.43181388e-28 4.00673957e-10] [-4.00673957e-10 2.19440601e-29 -4.00673957e-10] [-4.00673957e-10 -2.24006273e-28 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 -1.56652202e-28] [ 4.00673957e-10 4.00673957e-10 -1.43181388e-28] [-4.00673957e-10 -4.00673957e-10 6.57242063e-29] [ 4.00673957e-10 -4.00673957e-10 -5.88808253e-29] [ 4.58007683e-28 -4.00673957e-10 4.00673957e-10] [ 7.40894782e-29 4.00673957e-10 4.00673957e-10] [ 5.38832569e-29 -4.00673957e-10 -4.00673957e-10] [-6.73540711e-29 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 3.85656044e-28 -4.00673957e-10] [ 4.00673957e-10 -4.88856885e-29 4.00673957e-10] [-4.00673957e-10 1.02768945e-28 -4.00673957e-10] [-4.00673957e-10 -1.16239760e-28 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 -4.88856885e-29] [ 4.00673957e-10 4.00673957e-10 -4.88856885e-29] [-4.00673957e-10 -4.00673957e-10 3.54148743e-29] [ 4.00673957e-10 -4.00673957e-10 7.24596134e-29] [ 5.38832569e-29 -4.00673957e-10 4.00673957e-10] [-5.38832569e-29 4.00673957e-10 4.00673957e-10] [ 1.95326806e-28 -4.00673957e-10 -4.00673957e-10] [-1.07766514e-28 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 1.97064645e-28 -4.00673957e-10] [ 4.00673957e-10 -1.70123016e-28 4.00673957e-10] [-4.00673957e-10 1.56652202e-28 -4.00673957e-10] [-4.00673957e-10 -2.19440601e-29 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 4.54100110e-29] [ 4.00673957e-10 4.00673957e-10 -2.64418716e-28] [-4.00673957e-10 -4.00673957e-10 3.54148743e-29] [ 4.00673957e-10 -4.00673957e-10 -1.26234896e-28] [ 3.03093320e-29 -4.00673957e-10 4.00673957e-10] [ 2.15533027e-28 4.00673957e-10 4.00673957e-10] [-4.04124427e-29 -4.00673957e-10 -4.00673957e-10] [ 9.42956995e-29 4.00673957e-10 -4.00673957e-10] [ 4.00673957e-10 -3.19391968e-29 -4.00673957e-10] [ 4.00673957e-10 -1.29710574e-28 4.00673957e-10] [-4.00673957e-10 -5.88808253e-29 -4.00673957e-10] [-4.00673957e-10 -1.43181388e-28 4.00673957e-10] [-4.00673957e-10 4.00673957e-10 -2.44212495e-28] [ 4.00673957e-10 4.00673957e-10 -1.43181388e-28] [-4.00673957e-10 -4.00673957e-10 8.47324584e-30] [ 4.00673957e-10 -4.00673957e-10 1.97064645e-28] [-1.68385178e-30 -1.81760959e-10 1.81760959e-10] [ 1.78909251e-30 1.81760959e-10 1.81760959e-10] [-1.68385178e-30 -1.81760959e-10 -1.81760959e-10] [-5.05155533e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 3.04059208e-29 -1.81760959e-10] [ 1.81760959e-10 -4.21928833e-29 1.81760959e-10] [-1.81760959e-10 3.71413280e-29 -1.81760959e-10] [-1.81760959e-10 -3.29316985e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -4.55605868e-29] [ 1.81760959e-10 1.81760959e-10 -4.05090315e-29] [-1.81760959e-10 -1.81760959e-10 3.62994021e-29] [ 1.81760959e-10 -1.81760959e-10 4.97702163e-29] [ 4.20962944e-30 -1.81760959e-10 1.81760959e-10] [ 2.10481472e-30 1.81760959e-10 1.81760959e-10] [-1.01031107e-29 -1.81760959e-10 -1.81760959e-10] [ 5.05155533e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 3.95618649e-29 -1.81760959e-10] [ 1.81760959e-10 -3.71413280e-29 1.81760959e-10] [-1.81760959e-10 3.71413280e-29 -1.81760959e-10] [-1.81760959e-10 -4.05090315e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -4.72444386e-29] [ 1.81760959e-10 1.81760959e-10 -4.87178089e-29] [-1.81760959e-10 -1.81760959e-10 4.89282904e-29] [ 1.81760959e-10 -1.81760959e-10 4.05090315e-29] [ 1.68385178e-30 -1.81760959e-10 1.81760959e-10] [ 3.63661128e-43 1.81760959e-10 1.81760959e-10] [-1.68385178e-30 -1.81760959e-10 -1.81760959e-10] [ 4.20962944e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 3.54574762e-29 -1.81760959e-10] [ 1.81760959e-10 -5.06121422e-29 1.81760959e-10] [-1.81760959e-10 2.87220691e-29 -1.81760959e-10] [-1.81760959e-10 -4.13509574e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -3.88251797e-29] [ 1.81760959e-10 1.81760959e-10 -3.71413280e-29] [-1.81760959e-10 -1.81760959e-10 3.71413280e-29] [ 1.81760959e-10 -1.81760959e-10 3.88251797e-29] [-1.01031107e-29 -1.81760959e-10 1.81760959e-10] [ 3.63661128e-43 1.81760959e-10 1.81760959e-10] [-2.94674061e-30 -1.81760959e-10 -1.81760959e-10] [ 1.68385178e-30 1.81760959e-10 -1.81760959e-10] [ 1.81760959e-10 4.34557721e-29 -1.81760959e-10] [ 1.81760959e-10 -4.38767351e-29 1.81760959e-10] [-1.81760959e-10 4.05090315e-29 -1.81760959e-10] [-1.81760959e-10 -5.39798457e-29 1.81760959e-10] [-1.81760959e-10 1.81760959e-10 -4.05090315e-29] [ 1.81760959e-10 1.81760959e-10 -3.88251797e-29] [-1.81760959e-10 -1.81760959e-10 4.27190870e-29] [ 1.81760959e-10 -1.81760959e-10 3.79832538e-29]] stress = [ 2.63877409e-11 2.63877409e-11 2.63877409e-11 1.86810866e-30 -1.75989948e-59 4.15938710e-61] energy per atom = -5.86323368494667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0