element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 16:08:22 -209.823652 23.593172 BFGS: 1 16:08:23 -225.480827 23.829689 BFGS: 2 16:08:24 -237.870221 20.419165 BFGS: 3 16:08:25 -251.275302 21.197401 BFGS: 4 16:08:26 -262.440763 19.414150 BFGS: 5 16:08:27 -272.822286 17.633073 BFGS: 6 16:08:28 -282.736241 16.219227 BFGS: 7 16:08:29 -291.808566 14.591245 BFGS: 8 16:08:30 -300.168101 12.913231 BFGS: 9 16:08:31 -307.737598 11.167728 BFGS: 10 16:08:32 -314.447099 9.398085 BFGS: 11 16:08:33 -320.234960 7.658844 BFGS: 12 16:08:34 -324.412399 6.270049 BFGS: 13 16:08:35 -327.451774 5.210627 BFGS: 14 16:08:36 -329.776198 4.409815 BFGS: 15 16:08:37 -331.652905 3.911333 BFGS: 16 16:08:38 -333.255228 4.263824 BFGS: 17 16:08:39 -334.694368 4.536450 BFGS: 18 16:08:40 -336.045022 4.748530 BFGS: 19 16:08:41 -337.361211 4.911266 BFGS: 20 16:08:43 -338.679943 5.032577 BFGS: 21 16:08:44 -339.920965 5.115414 BFGS: 22 16:08:46 -341.109715 5.128125 BFGS: 23 16:08:48 -342.355211 5.123122 BFGS: 24 16:08:50 -343.697210 5.468495 BFGS: 25 16:08:51 -345.132371 5.847317 BFGS: 26 16:08:51 -346.622655 6.190433 BFGS: 27 16:08:53 -348.054843 6.444006 BFGS: 28 16:08:54 -349.319068 6.579375 BFGS: 29 16:08:55 -350.390758 6.605852 BFGS: 30 16:08:55 -351.259613 6.542226 BFGS: 31 16:08:56 -351.974077 6.425885 BFGS: 32 16:08:57 -352.604604 6.290366 BFGS: 33 16:08:57 -353.202633 6.154234 BFGS: 34 16:08:58 -353.795453 6.024173 BFGS: 35 16:08:59 -354.394904 5.901065 BFGS: 36 16:08:59 -355.006612 5.793350 BFGS: 37 16:09:00 -355.630323 5.790957 BFGS: 38 16:09:01 -356.268316 6.196856 BFGS: 39 16:09:02 -356.921762 6.563366 BFGS: 40 16:09:03 -357.590220 6.918041 BFGS: 41 16:09:04 -358.262496 7.285701 BFGS: 42 16:09:05 -358.945754 7.664224 BFGS: 43 16:09:06 -359.647384 8.049155 BFGS: 44 16:09:06 -360.379522 8.444831 BFGS: 45 16:09:07 -361.152812 8.834038 BFGS: 46 16:09:08 -361.987794 9.235039 BFGS: 47 16:09:08 -362.908883 9.628080 BFGS: 48 16:09:08 -363.954132 10.025911 BFGS: 49 16:09:08 -365.179351 10.425520 BFGS: 50 16:09:08 -366.675125 10.844431 BFGS: 51 16:09:08 -368.592788 11.298760 BFGS: 52 16:09:09 -371.177032 11.866217 BFGS: 53 16:09:09 -374.709336 12.641340 BFGS: 54 16:09:09 -378.424295 13.625890 BFGS: 55 16:09:09 -379.885807 14.865849 BFGS: 56 16:09:10 -380.793195 14.761474 BFGS: 57 16:09:11 -381.486706 13.077828 BFGS: 58 16:09:12 -382.147942 12.287787 BFGS: 59 16:09:13 -382.805027 11.527553 BFGS: 60 16:09:14 -383.451755 11.040141 BFGS: 61 16:09:15 -384.092653 10.584204 BFGS: 62 16:09:15 -384.724984 10.234049 BFGS: 63 16:09:16 -385.348048 9.905822 BFGS: 64 16:09:17 -385.959837 9.622333 BFGS: 65 16:09:18 -386.559948 9.351822 BFGS: 66 16:09:19 -387.147180 9.099851 BFGS: 67 16:09:19 -387.720974 8.853396 BFGS: 68 16:09:20 -388.280549 8.613059 BFGS: 69 16:09:21 -388.825404 8.373090 BFGS: 70 16:09:22 -389.355003 8.132924 BFGS: 71 16:09:23 -389.868955 7.889851 BFGS: 72 16:09:24 -390.366893 7.643233 BFGS: 73 16:09:25 -390.848550 7.391737 BFGS: 74 16:09:26 -391.313715 7.134916 BFGS: 75 16:09:28 -391.762287 6.872131 BFGS: 76 16:09:28 -392.194354 6.604106 BFGS: 77 16:09:28 -392.609826 6.329510 BFGS: 78 16:09:29 -393.009132 6.047734 BFGS: 79 16:09:29 -393.392321 5.759925 BFGS: 80 16:09:30 -393.759912 5.466505 BFGS: 81 16:09:31 -394.112627 5.166387 BFGS: 82 16:09:31 -394.451314 4.861373 BFGS: 83 16:09:32 -394.777100 4.551155 BFGS: 84 16:09:32 -395.091666 4.237039 BFGS: 85 16:09:33 -395.396510 3.919074 BFGS: 86 16:09:33 -395.693365 3.599220 BFGS: 87 16:09:34 -395.984251 3.278440 BFGS: 88 16:09:34 -396.271449 2.958113 BFGS: 89 16:09:35 -396.556992 2.639331 BFGS: 90 16:09:35 -396.843179 2.320739 BFGS: 91 16:09:36 -397.132115 2.008080 BFGS: 92 16:09:36 -397.426379 1.706089 BFGS: 93 16:09:37 -397.725969 1.653086 BFGS: 94 16:09:37 -398.031973 1.670709 BFGS: 95 16:09:38 -398.344890 1.695730 BFGS: 96 16:09:38 -398.664837 1.727810 BFGS: 97 16:09:39 -398.991482 1.792219 BFGS: 98 16:09:39 -399.324203 2.004411 BFGS: 99 16:09:40 -399.662732 2.236475 BFGS: 100 16:09:40 -400.002747 2.493123 BFGS: 101 16:09:41 -400.342359 2.759098 BFGS: 102 16:09:41 -400.681096 3.029729 BFGS: 103 16:09:42 -401.018835 3.312531 BFGS: 104 16:09:42 -401.354672 3.594236 BFGS: 105 16:09:43 -401.688335 3.875808 BFGS: 106 16:09:43 -402.019545 4.157117 BFGS: 107 16:09:44 -402.348379 4.436307 BFGS: 108 16:09:44 -402.674845 4.715058 BFGS: 109 16:09:45 -402.998864 4.992471 BFGS: 110 16:09:45 -403.320623 5.265741 BFGS: 111 16:09:46 -403.639970 5.535839 BFGS: 112 16:09:46 -403.957082 5.802839 BFGS: 113 16:09:47 -404.272406 6.065883 BFGS: 114 16:09:47 -404.586496 6.328121 BFGS: 115 16:09:48 -404.898847 6.585102 BFGS: 116 16:09:48 -405.209552 6.837334 BFGS: 117 16:09:49 -405.518818 7.085482 BFGS: 118 16:09:49 -405.827370 7.332248 BFGS: 119 16:09:50 -406.134945 7.571984 BFGS: 120 16:09:50 -406.442157 7.808992 BFGS: 121 16:09:50 -406.748381 8.041510 BFGS: 122 16:09:50 -407.054149 8.270901 BFGS: 123 16:09:50 -407.359441 8.492048 BFGS: 124 16:09:50 -407.664609 8.713382 BFGS: 125 16:09:50 -407.969569 8.930004 BFGS: 126 16:09:50 -408.274989 9.141614 BFGS: 127 16:09:50 -408.579823 9.357862 BFGS: 128 16:09:50 -408.884547 9.574830 BFGS: 129 16:09:50 -409.189161 9.789456 BFGS: 130 16:09:50 -409.493863 10.004249 BFGS: 131 16:09:50 -409.798278 10.213294 BFGS: 132 16:09:50 -410.101570 10.420548 BFGS: 133 16:09:50 -410.404022 10.624542 BFGS: 134 16:09:51 -410.705328 10.821796 BFGS: 135 16:09:51 -411.005417 11.014540 BFGS: 136 16:09:51 -411.304028 11.199748 BFGS: 137 16:09:51 -411.601103 11.379095 BFGS: 138 16:09:51 -411.896436 11.549966 BFGS: 139 16:09:52 -412.190002 11.713596 BFGS: 140 16:09:52 -412.481670 11.867715 BFGS: 141 16:09:53 -412.771974 12.013628 BFGS: 142 16:09:53 -413.059964 12.149408 BFGS: 143 16:09:53 -413.346143 12.274456 BFGS: 144 16:09:54 -413.630615 12.387947 BFGS: 145 16:09:54 -413.913558 12.489350 BFGS: 146 16:09:55 -414.195217 12.577768 BFGS: 147 16:09:55 -414.475934 12.652513 BFGS: 148 16:09:56 -414.756146 12.712574 BFGS: 149 16:09:56 -415.036434 12.757054 BFGS: 150 16:09:57 -415.317787 12.784735 BFGS: 151 16:09:57 -415.600782 12.797354 BFGS: 152 16:09:58 -415.887042 12.787242 BFGS: 153 16:09:58 -416.178152 12.758734 BFGS: 154 16:09:59 -416.476580 12.704206 BFGS: 155 16:09:59 -416.759167 12.633031 BFGS: 156 16:10:00 -417.028165 12.547035 BFGS: 157 16:10:00 -417.287301 12.453671 BFGS: 158 16:10:01 -417.540140 12.355813 BFGS: 159 16:10:01 -417.790193 12.258854 BFGS: 160 16:10:02 -418.040346 12.164818 BFGS: 161 16:10:02 -418.293572 12.076525 BFGS: 162 16:10:02 -418.549728 11.996962 BFGS: 163 16:10:03 -418.811003 11.922661 BFGS: 164 16:10:03 -419.078140 11.856495 BFGS: 165 16:10:04 -419.351286 11.796581 BFGS: 166 16:10:04 -419.630634 11.746591 BFGS: 167 16:10:05 -419.915814 11.699290 BFGS: 168 16:10:05 -420.206667 11.658564 BFGS: 169 16:10:06 -420.502850 11.623187 BFGS: 170 16:10:06 -420.804149 11.591519 BFGS: 171 16:10:07 -421.109971 11.567119 BFGS: 172 16:10:07 -421.420263 11.547836 BFGS: 173 16:10:08 -421.734603 11.532040 BFGS: 174 16:10:08 -422.052739 11.520467 BFGS: 175 16:10:09 -422.374331 11.512185 BFGS: 176 16:10:09 -422.699140 11.507490 BFGS: 177 16:10:09 -423.026891 11.505818 BFGS: 178 16:10:10 -423.357374 11.507251 BFGS: 179 16:10:10 -423.690371 11.511421 BFGS: 180 16:10:10 -424.025705 11.518309 BFGS: 181 16:10:11 -424.363254 11.530549 BFGS: 182 16:10:11 -424.702356 11.542223 BFGS: 183 16:10:12 -425.043488 11.554793 BFGS: 184 16:10:12 -425.386142 11.571362 BFGS: 185 16:10:12 -425.731513 11.590477 BFGS: 186 16:10:13 -426.076875 11.611058 BFGS: 187 16:10:13 -426.424054 11.633845 BFGS: 188 16:10:13 -426.772834 11.657143 BFGS: 189 16:10:14 -427.123202 11.682160 BFGS: 190 16:10:14 -427.475025 11.707919 BFGS: 191 16:10:15 -427.828284 11.735067 BFGS: 192 16:10:15 -428.182894 11.763023 BFGS: 193 16:10:15 -428.538878 11.792460 BFGS: 194 16:10:16 -428.896089 11.822266 BFGS: 195 16:10:16 -429.254548 11.853191 BFGS: 196 16:10:16 -429.614193 11.884648 BFGS: 197 16:10:17 -429.975024 11.916986 BFGS: 198 16:10:17 -430.336998 11.949846 BFGS: 199 16:10:17 -430.700107 11.983408 BFGS: 200 16:10:17 -431.064314 12.017443 BFGS: 201 16:10:17 -431.429686 12.051050 BFGS: 202 16:10:18 -431.795849 12.086444 BFGS: 203 16:10:18 -432.163117 12.122393 BFGS: 204 16:10:18 -432.531409 12.158383 BFGS: 205 16:10:19 -432.900696 12.194768 BFGS: 206 16:10:19 -433.270913 12.231235 BFGS: 207 16:10:19 -433.642025 12.267972 BFGS: 208 16:10:20 -434.013974 12.304784 BFGS: 209 16:10:20 -434.386717 12.341765 BFGS: 210 16:10:20 -434.760367 12.377979 BFGS: 211 16:10:21 -435.134873 12.417438 BFGS: 212 16:10:21 -435.510425 12.454764 BFGS: 213 16:10:22 -435.887197 12.495468 BFGS: 214 16:10:22 -436.264950 12.536051 BFGS: 215 16:10:22 -436.643519 12.576907 BFGS: 216 16:10:23 -437.022706 12.617542 BFGS: 217 16:10:23 -437.402387 12.658103 BFGS: 218 16:10:23 -437.782449 12.698382 BFGS: 219 16:10:24 -438.162827 12.738452 BFGS: 220 16:10:24 -438.543467 12.778225 BFGS: 221 16:10:25 -438.924334 12.817749 BFGS: 222 16:10:25 -439.305397 12.856979 BFGS: 223 16:10:25 -439.686633 12.895946 BFGS: 224 16:10:26 -440.068017 12.934622 BFGS: 225 16:10:26 -440.449529 12.973025 BFGS: 226 16:10:26 -440.831146 13.011132 BFGS: 227 16:10:27 -441.212849 13.048949 BFGS: 228 16:10:27 -441.594612 13.086454 BFGS: 229 16:10:28 -441.976415 13.123647 BFGS: 230 16:10:28 -442.358230 13.160502 BFGS: 231 16:10:28 -442.740034 13.197009 BFGS: 232 16:10:29 -443.121797 13.233144 BFGS: 233 16:10:29 -443.503490 13.268888 BFGS: 234 16:10:30 -443.885083 13.304213 BFGS: 235 16:10:30 -444.266544 13.339095 BFGS: 236 16:10:31 -444.647836 13.373503 BFGS: 237 16:10:31 -445.028926 13.407407 BFGS: 238 16:10:32 -445.409774 13.440774 BFGS: 239 16:10:32 -445.790381 13.472601 BFGS: 240 16:10:32 -446.170397 13.504882 BFGS: 241 16:10:33 -446.550003 13.536908 BFGS: 242 16:10:33 -446.929378 13.566327 BFGS: 243 16:10:34 -447.307460 13.597487 BFGS: 244 16:10:34 -447.685103 13.627455 BFGS: 245 16:10:35 -448.062233 13.656649 BFGS: 246 16:10:35 -448.438747 13.684709 BFGS: 247 16:10:36 -448.814644 13.710322 BFGS: 248 16:10:36 -449.189565 13.737735 BFGS: 249 16:10:37 -449.563948 13.764759 BFGS: 250 16:10:37 -449.937613 13.784479 BFGS: 251 16:10:37 -450.309927 13.810418 BFGS: 252 16:10:38 -450.681476 13.833922 BFGS: 253 16:10:38 -451.052186 13.856466 BFGS: 254 16:10:38 -451.421866 13.876892 BFGS: 255 16:10:39 -451.790472 13.896309 BFGS: 256 16:10:40 -452.157862 13.913785 BFGS: 257 16:10:40 -452.523999 13.930161 BFGS: 258 16:10:41 -452.888772 13.944689 BFGS: 259 16:10:41 -453.252145 13.958011 BFGS: 260 16:10:42 -453.614025 13.969533 BFGS: 261 16:10:42 -453.974375 13.979748 BFGS: 262 16:10:43 -454.333115 13.988182 BFGS: 263 16:10:43 -454.690209 13.995215 BFGS: 264 16:10:44 -455.045584 14.000474 BFGS: 265 16:10:44 -455.399205 14.004252 BFGS: 266 16:10:45 -455.751008 14.006254 BFGS: 267 16:10:45 -456.100958 14.006709 BFGS: 268 16:10:46 -456.448999 14.005386 BFGS: 269 16:10:46 -456.795100 14.002464 BFGS: 270 16:10:47 -457.139212 13.997763 BFGS: 271 16:10:47 -457.481308 13.991425 BFGS: 272 16:10:48 -457.821347 13.983310 BFGS: 273 16:10:48 -458.159307 13.973533 BFGS: 274 16:10:49 -458.495155 13.961990 BFGS: 275 16:10:49 -458.828915 13.946722 BFGS: 276 16:10:50 -459.160637 13.932245 BFGS: 277 16:10:50 -459.490335 13.916013 BFGS: 278 16:10:51 -459.817099 13.898756 BFGS: 279 16:10:51 -460.141906 13.878802 BFGS: 280 16:10:51 -460.465030 13.858930 BFGS: 281 16:10:52 -460.785573 13.837614 BFGS: 282 16:10:52 -461.103500 13.813035 BFGS: 283 16:10:53 -461.419712 13.786370 BFGS: 284 16:10:53 -461.734062 13.757864 BFGS: 285 16:10:54 -462.046475 13.727701 BFGS: 286 16:10:54 -462.357148 13.694488 BFGS: 287 16:10:55 -462.665637 13.660681 BFGS: 288 16:10:55 -462.972294 13.627285 BFGS: 289 16:10:56 -463.277168 13.615395 BFGS: 290 16:10:56 -463.579993 13.635483 BFGS: 291 16:10:57 -463.880985 13.655219 BFGS: 292 16:10:57 -464.180209 13.673945 BFGS: 293 16:10:58 -464.477648 13.692245 BFGS: 294 16:10:58 -464.773383 13.709641 BFGS: 295 16:10:59 -465.067428 13.726572 BFGS: 296 16:10:59 -465.359868 13.742694 BFGS: 297 16:11:00 -465.650734 13.758333 BFGS: 298 16:11:00 -465.940109 13.773245 BFGS: 299 16:11:01 -466.228037 13.787670 BFGS: 300 16:11:01 -466.514599 13.801436 BFGS: 301 16:11:01 -466.799847 13.814722 BFGS: 302 16:11:02 -467.083860 13.827406 BFGS: 303 16:11:02 -467.366695 13.839620 BFGS: 304 16:11:02 -467.648776 13.851281 BFGS: 305 16:11:03 -467.929039 13.862369 BFGS: 306 16:11:03 -468.208704 13.872586 BFGS: 307 16:11:04 -468.487593 13.882871 BFGS: 308 16:11:04 -468.765759 13.892374 BFGS: 309 16:11:04 -469.043280 13.901780 BFGS: 310 16:11:05 -469.319403 13.910234 BFGS: 311 16:11:05 -469.595288 13.918451 BFGS: 312 16:11:05 -469.870777 13.926313 BFGS: 313 16:11:05 -470.145827 13.933829 BFGS: 314 16:11:06 -470.420503 13.940951 BFGS: 315 16:11:06 -470.694549 13.948400 BFGS: 316 16:11:07 -470.968465 13.954949 BFGS: 317 16:11:07 -471.242211 13.961306 BFGS: 318 16:11:08 -471.515780 13.966971 BFGS: 319 16:11:08 -471.789138 13.972363 BFGS: 320 16:11:09 -472.062340 13.977156 BFGS: 321 16:11:09 -472.335392 13.981634 BFGS: 322 16:11:09 -472.608345 13.985580 BFGS: 323 16:11:10 -472.881215 13.989183 BFGS: 324 16:11:10 -473.154044 13.992296 BFGS: 325 16:11:10 -473.426849 13.995045 BFGS: 326 16:11:11 -473.699662 13.997333 BFGS: 327 16:11:11 -473.972631 13.999239 BFGS: 328 16:11:11 -474.245285 14.001575 BFGS: 329 16:11:12 -474.518387 14.002726 BFGS: 330 16:11:12 -474.791643 14.004265 BFGS: 331 16:11:12 -475.065138 14.004884 BFGS: 332 16:11:13 -475.338997 14.005558 BFGS: 333 16:11:13 -475.613529 13.999924 BFGS: 334 16:11:13 -475.888046 14.000757 BFGS: 335 16:11:14 -476.162919 13.999717 BFGS: 336 16:11:14 -476.437920 13.998679 BFGS: 337 16:11:14 -476.713170 13.996379 BFGS: 338 16:11:15 -476.988734 14.006526 BFGS: 339 16:11:15 -477.265503 14.002880 BFGS: 340 16:11:16 -477.542892 13.998480 BFGS: 341 16:11:16 -477.820535 13.993890 BFGS: 342 16:11:16 -478.098412 13.988619 BFGS: 343 16:11:17 -478.376470 13.983032 BFGS: 344 16:11:17 -478.654734 13.976863 BFGS: 345 16:11:18 -478.933500 13.970322 BFGS: 346 16:11:18 -479.212536 13.963444 BFGS: 347 16:11:19 -479.491511 13.955778 BFGS: 348 16:11:19 -479.771132 13.947584 BFGS: 349 16:11:19 -480.050755 13.940442 BFGS: 350 16:11:20 -480.330768 13.931724 BFGS: 351 16:11:20 -480.610887 13.923373 BFGS: 352 16:11:21 -480.891201 13.914201 BFGS: 353 16:11:21 -481.171529 13.904781 BFGS: 354 16:11:21 -481.452102 13.894738 BFGS: 355 16:11:22 -481.731911 13.886388 BFGS: 356 16:11:22 -482.012740 13.876004 BFGS: 357 16:11:23 -482.292817 13.865398 BFGS: 358 16:11:23 -482.573542 13.852429 BFGS: 359 16:11:24 -482.853955 13.840170 BFGS: 360 16:11:24 -483.134641 13.826945 BFGS: 361 16:11:24 -483.414968 13.813537 BFGS: 362 16:11:25 -483.695431 13.799669 BFGS: 363 16:11:25 -483.975762 13.785488 BFGS: 364 16:11:25 -484.256038 13.770848 BFGS: 365 16:11:26 -484.535903 13.754868 BFGS: 366 16:11:26 -484.815630 13.739821 BFGS: 367 16:11:27 -485.095207 13.723742 BFGS: 368 16:11:27 -485.374466 13.707527 BFGS: 369 16:11:27 -485.653440 13.690728 BFGS: 370 16:11:28 -485.932074 13.673563 BFGS: 371 16:11:28 -486.210355 13.655924 BFGS: 372 16:11:29 -486.488252 13.637864 BFGS: 373 16:11:29 -486.765739 13.619357 BFGS: 374 16:11:29 -487.042788 13.600416 BFGS: 375 16:11:30 -487.319371 13.581033 BFGS: 376 16:11:30 -487.595491 13.561212 BFGS: 377 16:11:31 -487.870906 13.540837 BFGS: 378 16:11:31 -488.145966 13.520021 BFGS: 379 16:11:31 -488.420445 13.498862 BFGS: 380 16:11:32 -488.694326 13.477235 BFGS: 381 16:11:32 -488.967561 13.455192 BFGS: 382 16:11:33 -489.240121 13.432700 BFGS: 383 16:11:33 -489.511967 13.533772 BFGS: 384 16:11:34 -489.783064 13.741884 BFGS: 385 16:11:34 -490.053406 13.951353 BFGS: 386 16:11:34 -490.321775 14.158375 BFGS: 387 16:11:35 -490.590898 14.369163 BFGS: 388 16:11:35 -490.858904 14.582649 BFGS: 389 16:11:36 -491.126156 14.797069 BFGS: 390 16:11:36 -491.392665 15.010716 BFGS: 391 16:11:36 -491.657546 15.226821 BFGS: 392 16:11:37 -491.922000 15.445447 BFGS: 393 16:11:37 -492.185270 15.665944 BFGS: 394 16:11:37 -492.447500 15.887764 BFGS: 395 16:11:37 -492.708553 16.111204 BFGS: 396 16:11:38 -492.968430 16.336101 BFGS: 397 16:11:38 -493.227062 16.562533 BFGS: 398 16:11:39 -493.484421 16.790462 BFGS: 399 16:11:39 -493.740572 17.019913 BFGS: 400 16:11:40 -493.995280 17.250902 BFGS: 401 16:11:40 -494.248723 17.483302 BFGS: 402 16:11:41 -494.500668 17.717369 BFGS: 403 16:11:41 -494.751178 17.952930 BFGS: 404 16:11:41 -495.000160 18.190091 BFGS: 405 16:11:42 -495.247613 18.428810 BFGS: 406 16:11:42 -495.493487 18.669127 BFGS: 407 16:11:42 -495.737761 18.911036 BFGS: 408 16:11:42 -495.980927 19.154011 BFGS: 409 16:11:43 -496.222406 19.398363 BFGS: 410 16:11:43 -496.462009 19.643802 BFGS: 411 16:11:44 -496.700589 19.891707 BFGS: 412 16:11:44 -496.936942 20.140762 BFGS: 413 16:11:45 -497.172130 20.392070 BFGS: 414 16:11:45 -497.405323 20.645216 BFGS: 415 16:11:45 -497.637128 20.893400 BFGS: 416 16:11:46 -497.866582 21.147852 BFGS: 417 16:11:46 -498.095322 21.406368 BFGS: 418 16:11:47 -498.321827 21.666399 BFGS: 419 16:11:47 -498.547061 21.928266 BFGS: 420 16:11:48 -498.770403 22.191803 BFGS: 421 16:11:48 -498.992379 22.457148 BFGS: 422 16:11:49 -499.212697 22.724153 BFGS: 423 16:11:49 -499.431698 22.992939 BFGS: 424 16:11:50 -499.649266 23.263375 BFGS: 425 16:11:50 -499.865668 23.535556 BFGS: 426 16:11:50 -500.080897 23.809365 BFGS: 427 16:11:51 -500.295313 24.086863 BFGS: 428 16:11:51 -500.508540 24.364272 BFGS: 429 16:11:52 -500.721704 24.642916 BFGS: 430 16:11:52 -500.933916 24.922660 BFGS: 431 16:11:52 -501.146430 25.204528 BFGS: 432 16:11:53 -501.358575 25.487340 BFGS: 433 16:11:53 -501.571491 25.772068 BFGS: 434 16:11:53 -501.784704 26.057572 BFGS: 435 16:11:54 -501.999363 26.344236 BFGS: 436 16:11:54 -502.214560 26.630066 BFGS: 437 16:11:55 -502.432500 26.919080 BFGS: 438 16:11:55 -502.652044 27.207803 BFGS: 439 16:11:55 -502.875302 27.498399 BFGS: 440 16:11:56 -503.101144 27.787986 BFGS: 441 16:11:56 -503.332133 28.086914 BFGS: 442 16:11:57 -503.567102 28.376918 BFGS: 443 16:11:57 -503.807848 28.666292 BFGS: 444 16:11:57 -504.054603 28.954057 BFGS: 445 16:11:58 -504.308962 29.240803 BFGS: 446 16:11:58 -504.571023 29.524525 BFGS: 447 16:11:59 -504.842936 29.806107 BFGS: 448 16:11:59 -505.124497 30.082538 BFGS: 449 16:11:59 -505.418847 30.355350 BFGS: 450 16:12:00 -505.725040 30.619677 BFGS: 451 16:12:00 -506.048189 30.878420 BFGS: 452 16:12:00 -506.385492 31.123021 BFGS: 453 16:12:01 -506.746646 31.359239 BFGS: 454 16:12:01 -507.121896 31.568405 BFGS: 455 16:12:02 -507.532385 31.767886 BFGS: 456 16:12:02 -507.956553 31.918247 BFGS: 457 16:12:02 -508.408019 32.041668 BFGS: 458 16:12:03 -508.862767 32.076686 BFGS: 459 16:12:03 -509.255540 32.068438 BFGS: 460 16:12:03 -509.668505 31.939076 BFGS: 461 16:12:04 -510.042211 31.765519 BFGS: 462 16:12:04 -510.442435 31.453851 BFGS: 463 16:12:04 -510.836530 31.070019 BFGS: 464 16:12:05 -511.266005 30.532088 BFGS: 465 16:12:05 -511.718718 29.874848 BFGS: 466 16:12:05 -512.149495 29.162983 BFGS: 467 16:12:06 -512.505314 28.545444 BFGS: 468 16:12:06 -512.828670 27.963854 BFGS: 469 16:12:06 -513.132265 27.419665 BFGS: 470 16:12:07 -513.422523 26.902285 BFGS: 471 16:12:07 -513.705017 26.404064 BFGS: 472 16:12:07 -513.981972 25.922277 BFGS: 473 16:12:08 -514.255426 25.453155 BFGS: 474 16:12:08 -514.527123 24.994533 BFGS: 475 16:12:08 -514.797432 24.544716 BFGS: 476 16:12:09 -515.069051 24.098369 BFGS: 477 16:12:09 -515.343118 23.655093 BFGS: 478 16:12:09 -515.619676 23.214989 BFGS: 479 16:12:10 -515.902128 22.772095 BFGS: 480 16:12:10 -516.191380 22.326907 BFGS: 481 16:12:10 -516.489380 21.877205 BFGS: 482 16:12:11 -516.797885 21.421711 BFGS: 483 16:12:11 -517.118936 20.958786 BFGS: 484 16:12:11 -517.454749 20.486805 BFGS: 485 16:12:12 -517.807825 20.003948 BFGS: 486 16:12:12 -518.181026 19.508151 BFGS: 487 16:12:12 -518.577703 18.996974 BFGS: 488 16:12:13 -519.001880 18.467426 BFGS: 489 16:12:13 -519.458528 17.915703 BFGS: 490 16:12:13 -519.953999 17.336785 BFGS: 491 16:12:14 -520.496733 16.723741 BFGS: 492 16:12:14 -521.098622 16.071857 BFGS: 493 16:12:14 -521.776603 15.355207 BFGS: 494 16:12:15 -522.434807 14.684809 BFGS: 495 16:12:15 -523.044842 14.093768 BFGS: 496 16:12:15 -523.618702 13.571712 BFGS: 497 16:12:16 -524.165136 13.111223 BFGS: 498 16:12:16 -524.689969 12.730053 BFGS: 499 16:12:16 -525.199567 12.645380 BFGS: 500 16:12:17 -525.697316 12.589683 BFGS: 501 16:12:17 -526.187197 12.554062 BFGS: 502 16:12:17 -526.669381 12.549748 BFGS: 503 16:12:18 -527.146132 12.568028 BFGS: 504 16:12:18 -527.618350 12.606622 BFGS: 505 16:12:19 -528.086646 12.666949 BFGS: 506 16:12:19 -528.551449 12.742684 BFGS: 507 16:12:19 -528.998366 12.836088 BFGS: 508 16:12:20 -529.404905 12.934691 BFGS: 509 16:12:20 -529.779994 13.037372 BFGS: 510 16:12:20 -530.129650 13.142758 BFGS: 511 16:12:21 -530.458231 13.249824 BFGS: 512 16:12:21 -530.768953 13.357759 BFGS: 513 16:12:21 -531.064244 13.465909 BFGS: 514 16:12:22 -531.345964 13.573739 BFGS: 515 16:12:22 -531.615559 13.680803 BFGS: 516 16:12:22 -531.874165 13.786724 BFGS: 517 16:12:23 -532.122684 13.891179 BFGS: 518 16:12:23 -532.361839 13.993888 BFGS: 519 16:12:23 -532.592212 14.094604 BFGS: 520 16:12:24 -532.814279 14.193107 BFGS: 521 16:12:24 -533.028428 14.289199 BFGS: 522 16:12:24 -533.235091 14.379835 BFGS: 523 16:12:25 -533.434898 14.471145 BFGS: 524 16:12:25 -533.627656 14.559577 BFGS: 525 16:12:26 -533.813770 14.643593 BFGS: 526 16:12:26 -533.993534 14.726972 BFGS: 527 16:12:26 -534.166371 14.805706 BFGS: 528 16:12:27 -534.332886 14.881148 BFGS: 529 16:12:27 -534.493158 14.952895 BFGS: 530 16:12:28 -534.647749 15.020876 BFGS: 531 16:12:28 -534.796198 15.082729 BFGS: 532 16:12:28 -534.939433 15.143621 BFGS: 533 16:12:29 -535.077019 15.199616 BFGS: 534 16:12:29 -535.209436 15.251469 BFGS: 535 16:12:30 -535.336916 15.298827 BFGS: 536 16:12:30 -535.459806 15.341587 BFGS: 537 16:12:30 -535.578496 15.379572 BFGS: 538 16:12:31 -535.693445 15.412609 BFGS: 539 16:12:31 -535.805191 15.440510 BFGS: 540 16:12:32 -535.914437 15.462307 BFGS: 541 16:12:32 -536.021986 15.480165 BFGS: 542 16:12:32 -536.128347 15.491508 BFGS: 543 16:12:33 -536.234929 15.495694 BFGS: 544 16:12:33 -536.342319 15.495498 BFGS: 545 16:12:34 -536.451689 15.489811 BFGS: 546 16:12:34 -536.565364 15.477217 BFGS: 547 16:12:34 -536.683549 15.457544 BFGS: 548 16:12:35 -536.809140 15.431049 BFGS: 549 16:12:35 -536.943589 15.396432 BFGS: 550 16:12:35 -537.088823 15.353923 BFGS: 551 16:12:36 -537.246625 15.303278 BFGS: 552 16:12:36 -537.418803 15.244461 BFGS: 553 16:12:37 -537.607068 15.177415 BFGS: 554 16:12:37 -537.813037 15.102139 BFGS: 555 16:12:37 -538.038189 15.018660 BFGS: 556 16:12:38 -538.283855 14.927044 BFGS: 557 16:12:38 -538.551192 14.827388 BFGS: 558 16:12:39 -538.841518 14.720453 BFGS: 559 16:12:39 -539.153562 14.604002 BFGS: 560 16:12:39 -539.489578 14.482331 BFGS: 561 16:12:40 -539.849803 14.353083 BFGS: 562 16:12:40 -540.233723 14.218178 BFGS: 563 16:12:40 -540.641441 14.076238 BFGS: 564 16:12:41 -541.073004 13.928023 BFGS: 565 16:12:41 -541.528019 13.774907 BFGS: 566 16:12:42 -542.001215 13.616480 BFGS: 567 16:12:42 -542.496518 13.453843 BFGS: 568 16:12:42 -543.010566 13.287105 BFGS: 569 16:12:43 -543.541914 13.117453 BFGS: 570 16:12:43 -544.087918 12.945774 BFGS: 571 16:12:43 -544.646564 12.773654 BFGS: 572 16:12:44 -545.213915 12.601601 BFGS: 573 16:12:44 -545.787576 12.430907 BFGS: 574 16:12:45 -546.364588 12.262724 BFGS: 575 16:12:45 -546.942207 12.098223 BFGS: 576 16:12:45 -547.517802 11.938478 BFGS: 577 16:12:46 -548.089096 11.784448 BFGS: 578 16:12:46 -548.654248 11.636917 BFGS: 579 16:12:46 -549.211988 11.496450 BFGS: 580 16:12:47 -549.761736 11.360495 BFGS: 581 16:12:47 -550.303421 11.235329 BFGS: 582 16:12:48 -550.838274 11.116863 BFGS: 583 16:12:48 -551.371034 11.006358 BFGS: 584 16:12:48 -551.908967 10.894924 BFGS: 585 16:12:49 -552.454609 10.785666 BFGS: 586 16:12:49 -553.008737 10.677785 BFGS: 587 16:12:50 -553.571099 10.570537 BFGS: 588 16:12:50 -554.140799 10.463816 BFGS: 589 16:12:50 -554.715602 10.357540 BFGS: 590 16:12:51 -555.289397 10.253482 BFGS: 591 16:12:51 -555.862514 10.143757 BFGS: 592 16:12:51 -556.436571 10.028705 BFGS: 593 16:12:52 -557.036425 9.897819 BFGS: 594 16:12:52 -557.666096 9.744625 BFGS: 595 16:12:53 -558.321385 9.566571 BFGS: 596 16:12:53 -558.965521 9.371527 BFGS: 597 16:12:53 -559.604109 9.161093 BFGS: 598 16:12:54 -560.243072 8.929206 BFGS: 599 16:12:54 -560.892476 8.670421 BFGS: 600 16:12:54 -561.557828 8.388286 BFGS: 601 16:12:55 -562.250308 8.326238 BFGS: 602 16:12:55 -562.980782 8.496303 BFGS: 603 16:12:56 -563.760191 8.682490 BFGS: 604 16:12:56 -564.604249 8.893789 BFGS: 605 16:12:56 -565.534558 9.133882 BFGS: 606 16:12:57 -566.580186 9.423100 BFGS: 607 16:12:57 -567.691507 9.745473 BFGS: 608 16:12:57 -568.833481 10.088013 BFGS: 609 16:12:58 -569.984620 10.425586 BFGS: 610 16:12:58 -570.642224 10.573835 BFGS: 611 16:12:58 -571.054684 10.596201 BFGS: 612 16:12:59 -571.377983 10.553935 BFGS: 613 16:12:59 -571.624548 10.495536 BFGS: 614 16:13:00 -571.850995 10.443863 BFGS: 615 16:13:00 -572.065190 10.400028 BFGS: 616 16:13:00 -572.253585 10.363675 BFGS: 617 16:13:01 -572.424108 10.329687 BFGS: 618 16:13:01 -572.581613 10.295049 BFGS: 619 16:13:02 -572.729444 10.258305 BFGS: 620 16:13:02 -572.869929 10.225446 BFGS: 621 16:13:03 -573.004461 10.182944 BFGS: 622 16:13:03 -573.134244 10.292952 BFGS: 623 16:13:03 -573.259815 10.427721 BFGS: 624 16:13:04 -573.381111 10.561678 BFGS: 625 16:13:04 -573.498554 10.693686 BFGS: 626 16:13:05 -573.612702 10.825998 BFGS: 627 16:13:05 -573.721804 10.940341 BFGS: 628 16:13:06 -573.826508 11.070560 BFGS: 629 16:13:06 -573.926446 11.204106 BFGS: 630 16:13:06 -574.021450 11.338765 BFGS: 631 16:13:07 -574.111068 11.471591 BFGS: 632 16:13:07 -574.194866 11.603656 BFGS: 633 16:13:08 -574.272437 11.733937 BFGS: 634 16:13:08 -574.343381 11.861129 BFGS: 635 16:13:09 -574.407301 11.983718 BFGS: 636 16:13:09 -574.463949 12.099992 BFGS: 637 16:13:09 -574.512522 12.207348 BFGS: 638 16:13:10 -574.552886 12.304462 BFGS: 639 16:13:10 -574.584427 12.388768 BFGS: 640 16:13:11 -574.603429 12.439297 BFGS: 641 16:13:11 -574.613062 12.457946 BFGS: 642 16:13:11 -574.619639 12.447849 BFGS: 643 16:13:12 -574.626094 12.400412 BFGS: 644 16:13:12 -574.631411 12.319054 BFGS: 645 16:13:12 -574.634628 12.235661 BFGS: 646 16:13:13 -574.636212 12.181473 BFGS: 647 16:13:13 -574.637290 12.137766 BFGS: 648 16:13:14 -574.638129 12.115285 BFGS: 649 16:13:14 -574.639074 12.109966 BFGS: 650 16:13:14 -574.639811 12.128279 BFGS: 651 16:13:15 -574.640531 12.164134 BFGS: 652 16:13:15 -574.640871 12.175968 BFGS: 653 16:13:15 -574.642927 12.219166 BFGS: 654 16:13:16 -574.645204 12.236153 BFGS: 655 16:13:16 -574.651730 12.234958 BFGS: 656 16:13:16 -574.661825 12.163261 BFGS: 657 16:13:17 -574.673869 11.979522 BFGS: 658 16:13:17 -574.680519 11.801245 BFGS: 659 16:13:18 -574.682360 11.732084 BFGS: 660 16:13:18 -574.682674 11.724982 BFGS: 661 16:13:18 -574.682812 11.723471 BFGS: 662 16:13:19 -574.682877 11.721609 BFGS: 663 16:13:19 -574.682900 11.720380 BFGS: 664 16:13:19 -574.682923 11.717718 BFGS: 665 16:13:20 -574.682933 11.716843 BFGS: 666 16:13:20 -574.682990 11.713435 BFGS: 667 16:13:20 -574.683098 11.709459 BFGS: 668 16:13:21 -574.683414 11.702157 BFGS: 669 16:13:21 -574.684204 11.690805 BFGS: 670 16:13:22 -574.686333 11.671747 BFGS: 671 16:13:22 -574.691871 11.637823 BFGS: 672 16:13:22 -574.704798 11.590247 BFGS: 673 16:13:23 -574.744900 11.491479 BFGS: 674 16:13:23 -574.843357 11.323067 BFGS: 675 16:13:24 -575.057485 11.068246 BFGS: 676 16:13:24 -575.463191 10.714941 BFGS: 677 16:13:24 -576.223807 10.169935 BFGS: 678 16:13:25 -577.270290 9.515561 BFGS: 679 16:13:25 -578.371520 8.915346 BFGS: 680 16:13:25 -579.226903 8.524835 BFGS: 681 16:13:26 -579.964360 8.245535 BFGS: 682 16:13:26 -580.640178 8.031896 BFGS: 683 16:13:27 -581.266391 7.863143 BFGS: 684 16:13:27 -581.887814 7.708728 BFGS: 685 16:13:28 -582.488526 7.574803 BFGS: 686 16:13:28 -583.077951 7.453757 BFGS: 687 16:13:28 -583.657824 7.344000 BFGS: 688 16:13:29 -584.231106 7.242407 BFGS: 689 16:13:29 -584.844340 7.135272 BFGS: 690 16:13:30 -585.402449 7.058448 BFGS: 691 16:13:30 -585.970481 6.965562 BFGS: 692 16:13:31 -586.522531 6.885491 BFGS: 693 16:13:31 -587.076686 6.801132 BFGS: 694 16:13:32 -587.606766 6.732974 BFGS: 695 16:13:32 -588.157117 6.644455 BFGS: 696 16:13:33 -588.695953 6.569208 BFGS: 697 16:13:33 -589.234740 6.487724 BFGS: 698 16:13:34 -589.768109 6.407338 BFGS: 699 16:13:35 -590.298670 6.324584 BFGS: 700 16:13:35 -590.804252 6.262491 BFGS: 701 16:13:36 -591.310990 6.187359 BFGS: 702 16:13:36 -591.834179 6.090031 BFGS: 703 16:13:37 -592.340395 6.007465 BFGS: 704 16:13:37 -592.851400 5.910404 BFGS: 705 16:13:38 -593.348668 5.822263 BFGS: 706 16:13:39 -593.846566 5.723115 BFGS: 707 16:13:39 -594.332456 5.629980 BFGS: 708 16:13:40 -594.816758 5.527550 BFGS: 709 16:13:40 -595.289720 5.429817 BFGS: 710 16:13:41 -595.760795 5.323573 BFGS: 711 16:13:41 -596.220794 5.220610 BFGS: 712 16:13:42 -596.664255 5.125210 BFGS: 713 16:13:42 -597.117559 5.001648 BFGS: 714 16:13:43 -597.545786 4.908865 BFGS: 715 16:13:43 -597.985220 4.776342 BFGS: 716 16:13:44 -598.395062 4.681477 BFGS: 717 16:13:44 -598.819966 4.538041 BFGS: 718 16:13:45 -599.208730 4.447246 BFGS: 719 16:13:46 -599.619961 4.287844 BFGS: 720 16:13:46 -599.985007 4.206387 BFGS: 721 16:13:47 -600.384225 4.024049 BFGS: 722 16:13:47 -600.730547 3.953682 BFGS: 723 16:13:48 -601.112362 3.759036 BFGS: 724 16:13:48 -601.431017 3.695115 BFGS: 725 16:13:49 -601.795297 3.478138 BFGS: 726 16:13:49 -602.089435 3.423823 BFGS: 727 16:13:50 -602.430157 3.199243 BFGS: 728 16:13:50 -602.708419 3.132106 BFGS: 729 16:13:51 -603.017088 2.927906 BFGS: 730 16:13:52 -603.279731 2.841214 BFGS: 731 16:13:52 -603.560742 2.652962 BFGS: 732 16:13:53 -603.805088 2.553442 BFGS: 733 16:13:53 -604.055540 2.377542 BFGS: 734 16:13:54 -604.278492 2.267292 BFGS: 735 16:13:54 -604.501646 2.097589 BFGS: 736 16:13:55 -604.701545 1.981288 BFGS: 737 16:13:56 -604.898172 1.813967 BFGS: 738 16:13:57 -605.073641 1.695457 BFGS: 739 16:13:57 -605.243870 1.535870 BFGS: 740 16:13:58 -605.394030 1.410669 BFGS: 741 16:13:59 -605.538369 1.276326 BFGS: 742 16:13:59 -605.662100 1.138261 BFGS: 743 16:14:00 -605.778569 1.009691 BFGS: 744 16:14:00 -605.875199 0.873592 BFGS: 745 16:14:01 -605.960116 0.753223 BFGS: 746 16:14:02 -606.030041 0.616653 BFGS: 747 16:14:03 -606.086368 0.507152 BFGS: 748 16:14:04 -606.130254 0.371556 BFGS: 749 16:14:05 -606.161234 0.275039 BFGS: 750 16:14:06 -606.181030 0.175038 BFGS: 751 16:14:07 -606.189557 0.081069 BFGS: 752 16:14:07 -606.190329 0.058511 BFGS: 753 16:14:07 -606.190457 0.020655 BFGS: 754 16:14:07 -606.190466 0.011720 BFGS: 755 16:14:07 -606.190472 0.003154 BFGS: 756 16:14:08 -606.190473 0.001314 BFGS: 757 16:14:08 -606.190473 0.000289 BFGS: 758 16:14:08 -606.190473 0.000135 BFGS: 759 16:14:08 -606.190473 0.000018 BFGS: 760 16:14:08 -606.190473 0.000005 BFGS: 761 16:14:08 -606.190473 0.000001 BFGS: 762 16:14:09 -606.190473 0.000000 BFGS: 763 16:14:09 -606.190473 0.000000 Minimization converged after 763 steps. Maximum force component: 5.170166365946985e-09 eV/Angstrom Maximum stress component: 2.7309556376091173e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.44840268e-32 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.51934668e-31 7.50000000e-01] [8.82591422e-02 0.00000000e+00 0.00000000e+00] [4.11740858e-01 5.00000000e-01 0.00000000e+00] [9.11740858e-01 1.02002595e-34 0.00000000e+00] [5.88259142e-01 5.00000000e-01 0.00000000e+00] [9.11740858e-01 5.00000000e-01 5.00000000e-01] [5.88259142e-01 0.00000000e+00 5.00000000e-01] [8.82591422e-02 5.00000000e-01 5.00000000e-01] [4.11740858e-01 2.39206494e-34 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.56932662e-01] [5.00000000e-01 5.00000000e-01 5.56932662e-01] [1.00000000e+00 0.00000000e+00 4.43067338e-01] [5.00000000e-01 5.00000000e-01 4.43067338e-01] [1.00000000e+00 5.00000000e-01 9.43067338e-01] [5.00000000e-01 0.00000000e+00 9.43067338e-01] [1.00000000e+00 5.00000000e-01 5.69326621e-02] [5.00000000e-01 0.00000000e+00 5.69326621e-02] [2.50000000e-01 2.50000000e-01 7.00088992e-01] [7.50000000e-01 2.50000000e-01 2.99911008e-01] [7.50000000e-01 2.50000000e-01 7.99911008e-01] [2.50000000e-01 2.50000000e-01 2.00088992e-01] [7.50000000e-01 7.50000000e-01 7.00088992e-01] [2.50000000e-01 7.50000000e-01 2.99911008e-01] [2.50000000e-01 7.50000000e-01 7.99911008e-01] [7.50000000e-01 7.50000000e-01 2.00088992e-01] [7.27127107e-01 9.83687370e-01 9.04985029e-01] [7.72872893e-01 5.16312630e-01 9.04985029e-01] [2.72872893e-01 9.83687370e-01 9.50149713e-02] [2.27127107e-01 5.16312630e-01 9.50149713e-02] [2.72872893e-01 5.16312630e-01 5.95014971e-01] [2.27127107e-01 9.83687370e-01 5.95014971e-01] [7.27127107e-01 5.16312630e-01 4.04985029e-01] [7.72872893e-01 9.83687370e-01 4.04985029e-01] [2.27127107e-01 4.83687370e-01 9.04985029e-01] [2.72872893e-01 1.63126304e-02 9.04985029e-01] [7.72872893e-01 4.83687370e-01 9.50149713e-02] [7.27127107e-01 1.63126304e-02 9.50149713e-02] [7.72872893e-01 1.63126304e-02 5.95014971e-01] [7.27127107e-01 4.83687370e-01 5.95014971e-01] [2.27127107e-01 1.63126304e-02 4.04985029e-01] [2.72872893e-01 4.83687370e-01 4.04985029e-01]] cellpar = Cell([7.303040472824416, 4.542588744959834, 11.344730202898]) forces = [[ 8.64162468e-30 -1.43338827e-29 -7.15953131e-29] [ 2.88054156e-30 2.15008240e-29 3.57976565e-29] [ 4.32081234e-30 0.00000000e+00 -1.78988283e-29] [-2.88054156e-30 2.86677654e-29 3.57976565e-29] [-2.88054156e-30 -1.43338827e-29 -3.57976565e-29] [ 2.88054156e-30 7.70446194e-29 -5.36964848e-29] [ 2.88054156e-30 -2.86677654e-29 -5.36964848e-29] [-1.44027078e-30 0.00000000e+00 7.15953131e-29] [ 2.89439214e-09 1.79173533e-30 -4.47470707e-30] [-2.89439214e-09 -2.23966917e-31 2.68482424e-29] [-2.89439214e-09 0.00000000e+00 -4.47470707e-30] [ 2.89439214e-09 1.34380150e-30 8.94941414e-30] [-2.89439214e-09 -8.95867667e-31 -8.94941414e-30] [ 2.89439214e-09 8.95867667e-31 8.94941414e-30] [ 2.89439214e-09 4.47933834e-31 8.94941414e-30] [-2.89439214e-09 -8.95867667e-31 -8.94941414e-30] [ 0.00000000e+00 0.00000000e+00 -5.17016637e-09] [ 0.00000000e+00 0.00000000e+00 -5.17016637e-09] [ 0.00000000e+00 0.00000000e+00 5.17016637e-09] [ 0.00000000e+00 0.00000000e+00 5.17016637e-09] [ 0.00000000e+00 0.00000000e+00 5.17016637e-09] [ 0.00000000e+00 0.00000000e+00 5.17016637e-09] [ 0.00000000e+00 0.00000000e+00 -5.17016637e-09] [ 0.00000000e+00 0.00000000e+00 -5.17016637e-09] [ 7.20135390e-31 -5.01685894e-29 -8.80747178e-10] [ 0.00000000e+00 -2.15008240e-29 8.80747178e-10] [ 0.00000000e+00 5.37520600e-29 8.80747178e-10] [-7.20135390e-31 -3.58347067e-30 -8.80747178e-10] [ 0.00000000e+00 1.43338827e-29 -8.80747178e-10] [ 9.00169237e-31 4.30016480e-29 8.80747178e-10] [ 7.20135390e-31 -5.73355307e-29 8.80747178e-10] [ 0.00000000e+00 0.00000000e+00 -8.80747178e-10] [-2.33201970e-09 3.08551140e-09 -2.05594013e-09] [ 2.33201970e-09 -3.08551140e-09 -2.05594013e-09] [ 2.33201970e-09 3.08551140e-09 2.05594013e-09] [-2.33201970e-09 -3.08551140e-09 2.05594013e-09] [ 2.33201970e-09 -3.08551140e-09 2.05594013e-09] [-2.33201970e-09 3.08551140e-09 2.05594013e-09] [-2.33201970e-09 -3.08551140e-09 -2.05594013e-09] [ 2.33201970e-09 3.08551140e-09 -2.05594013e-09] [-2.33201970e-09 3.08551140e-09 -2.05594013e-09] [ 2.33201970e-09 -3.08551140e-09 -2.05594013e-09] [ 2.33201970e-09 3.08551140e-09 2.05594013e-09] [-2.33201970e-09 -3.08551140e-09 2.05594013e-09] [ 2.33201970e-09 -3.08551140e-09 2.05594013e-09] [-2.33201970e-09 3.08551140e-09 2.05594013e-09] [-2.33201970e-09 -3.08551140e-09 -2.05594013e-09] [ 2.33201970e-09 3.08551140e-09 -2.05594013e-09]] stress = [-8.85908169e-11 -2.73095564e-10 -1.88474499e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.628968180730462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0