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 17:30:24 -209.823652 23.593172 BFGS: 1 17:30:25 -225.480827 23.829689 BFGS: 2 17:30:26 -237.870221 20.419165 BFGS: 3 17:30:27 -251.275302 21.197401 BFGS: 4 17:30:28 -262.440763 19.414150 BFGS: 5 17:30:29 -272.822286 17.633073 BFGS: 6 17:30:30 -282.736241 16.219227 BFGS: 7 17:30:31 -291.808566 14.591245 BFGS: 8 17:30:32 -300.168101 12.913231 BFGS: 9 17:30:34 -307.737598 11.167728 BFGS: 10 17:30:35 -314.447099 9.398085 BFGS: 11 17:30:36 -320.234960 7.658844 BFGS: 12 17:30:37 -324.412399 6.270049 BFGS: 13 17:30:38 -327.451774 5.210627 BFGS: 14 17:30:39 -329.776198 4.409815 BFGS: 15 17:30:40 -331.652905 3.911333 BFGS: 16 17:30:41 -333.255228 4.263824 BFGS: 17 17:30:42 -334.694368 4.536450 BFGS: 18 17:30:43 -336.045022 4.748530 BFGS: 19 17:30:44 -337.361211 4.911266 BFGS: 20 17:30:45 -338.679943 5.032577 BFGS: 21 17:30:46 -339.920965 5.115414 BFGS: 22 17:30:47 -341.109715 5.128125 BFGS: 23 17:30:48 -342.355211 5.123122 BFGS: 24 17:30:49 -343.697210 5.468495 BFGS: 25 17:30:50 -345.132371 5.847317 BFGS: 26 17:30:51 -346.622655 6.190433 BFGS: 27 17:30:53 -348.054843 6.444006 BFGS: 28 17:30:54 -349.319068 6.579375 BFGS: 29 17:30:55 -350.390758 6.605852 BFGS: 30 17:30:56 -351.259613 6.542226 BFGS: 31 17:30:57 -351.974077 6.425885 BFGS: 32 17:30:57 -352.604604 6.290366 BFGS: 33 17:30:58 -353.202633 6.154234 BFGS: 34 17:31:00 -353.795453 6.024173 BFGS: 35 17:31:01 -354.394904 5.901065 BFGS: 36 17:31:02 -355.006612 5.793350 BFGS: 37 17:31:03 -355.630323 5.790957 BFGS: 38 17:31:04 -356.268316 6.196856 BFGS: 39 17:31:06 -356.921762 6.563366 BFGS: 40 17:31:07 -357.590220 6.918041 BFGS: 41 17:31:08 -358.262496 7.285701 BFGS: 42 17:31:09 -358.945754 7.664224 BFGS: 43 17:31:10 -359.647384 8.049155 BFGS: 44 17:31:11 -360.379522 8.444831 BFGS: 45 17:31:13 -361.152812 8.834038 BFGS: 46 17:31:14 -361.987794 9.235039 BFGS: 47 17:31:15 -362.908883 9.628080 BFGS: 48 17:31:16 -363.954132 10.025911 BFGS: 49 17:31:17 -365.179351 10.425520 BFGS: 50 17:31:19 -366.675125 10.844431 BFGS: 51 17:31:19 -368.592788 11.298760 BFGS: 52 17:31:21 -371.177032 11.866217 BFGS: 53 17:31:22 -374.709336 12.641340 BFGS: 54 17:31:23 -378.424295 13.625890 BFGS: 55 17:31:24 -379.885807 14.865849 BFGS: 56 17:31:25 -380.793195 14.761474 BFGS: 57 17:31:26 -381.486706 13.077828 BFGS: 58 17:31:27 -382.147942 12.287787 BFGS: 59 17:31:28 -382.805027 11.527553 BFGS: 60 17:31:29 -383.451755 11.040141 BFGS: 61 17:31:30 -384.092653 10.584205 BFGS: 62 17:31:31 -384.724984 10.234049 BFGS: 63 17:31:32 -385.348048 9.905822 BFGS: 64 17:31:34 -385.959837 9.622333 BFGS: 65 17:31:35 -386.559948 9.351822 BFGS: 66 17:31:36 -387.147180 9.099851 BFGS: 67 17:31:37 -387.720974 8.853396 BFGS: 68 17:31:38 -388.280549 8.613059 BFGS: 69 17:31:39 -388.825404 8.373090 BFGS: 70 17:31:40 -389.355003 8.132924 BFGS: 71 17:31:41 -389.868955 7.889851 BFGS: 72 17:31:43 -390.366893 7.643233 BFGS: 73 17:31:44 -390.848550 7.391737 BFGS: 74 17:31:45 -391.313715 7.134916 BFGS: 75 17:31:46 -391.762287 6.872131 BFGS: 76 17:31:48 -392.194354 6.604106 BFGS: 77 17:31:49 -392.609826 6.329510 BFGS: 78 17:31:50 -393.009132 6.047734 BFGS: 79 17:31:51 -393.392321 5.759925 BFGS: 80 17:31:52 -393.759912 5.466505 BFGS: 81 17:31:53 -394.112627 5.166387 BFGS: 82 17:31:54 -394.451314 4.861373 BFGS: 83 17:31:55 -394.777100 4.551155 BFGS: 84 17:31:56 -395.091666 4.237039 BFGS: 85 17:31:58 -395.396510 3.919074 BFGS: 86 17:31:59 -395.693365 3.599220 BFGS: 87 17:32:00 -395.984251 3.278440 BFGS: 88 17:32:01 -396.271449 2.958113 BFGS: 89 17:32:03 -396.556992 2.639331 BFGS: 90 17:32:04 -396.843179 2.320739 BFGS: 91 17:32:05 -397.132115 2.008080 BFGS: 92 17:32:07 -397.426379 1.706089 BFGS: 93 17:32:07 -397.725969 1.653086 BFGS: 94 17:32:09 -398.031973 1.670709 BFGS: 95 17:32:10 -398.344890 1.695730 BFGS: 96 17:32:11 -398.664837 1.727810 BFGS: 97 17:32:13 -398.991482 1.792219 BFGS: 98 17:32:14 -399.324203 2.004411 BFGS: 99 17:32:14 -399.662732 2.236475 BFGS: 100 17:32:16 -400.002747 2.493123 BFGS: 101 17:32:16 -400.342359 2.759098 BFGS: 102 17:32:18 -400.681096 3.029729 BFGS: 103 17:32:18 -401.018835 3.312531 BFGS: 104 17:32:20 -401.354672 3.594236 BFGS: 105 17:32:20 -401.688335 3.875808 BFGS: 106 17:32:22 -402.019545 4.157117 BFGS: 107 17:32:22 -402.348379 4.436307 BFGS: 108 17:32:23 -402.674845 4.715058 BFGS: 109 17:32:24 -402.998864 4.992471 BFGS: 110 17:32:26 -403.320623 5.265741 BFGS: 111 17:32:27 -403.639970 5.535839 BFGS: 112 17:32:28 -403.957082 5.802839 BFGS: 113 17:32:29 -404.272406 6.065883 BFGS: 114 17:32:31 -404.586496 6.328121 BFGS: 115 17:32:32 -404.898847 6.585102 BFGS: 116 17:32:33 -405.209552 6.837334 BFGS: 117 17:32:34 -405.518818 7.085482 BFGS: 118 17:32:36 -405.827370 7.332248 BFGS: 119 17:32:37 -406.134945 7.571984 BFGS: 120 17:32:38 -406.442157 7.808992 BFGS: 121 17:32:40 -406.748381 8.041510 BFGS: 122 17:32:41 -407.054149 8.270901 BFGS: 123 17:32:42 -407.359441 8.492048 BFGS: 124 17:32:43 -407.664609 8.713382 BFGS: 125 17:32:44 -407.969569 8.930004 BFGS: 126 17:32:45 -408.274989 9.141614 BFGS: 127 17:32:46 -408.579823 9.357862 BFGS: 128 17:32:47 -408.884547 9.574830 BFGS: 129 17:32:48 -409.189161 9.789456 BFGS: 130 17:32:49 -409.493863 10.004249 BFGS: 131 17:32:50 -409.798278 10.213294 BFGS: 132 17:32:52 -410.101570 10.420548 BFGS: 133 17:32:53 -410.404022 10.624542 BFGS: 134 17:32:54 -410.705328 10.821796 BFGS: 135 17:32:55 -411.005417 11.014540 BFGS: 136 17:32:57 -411.304028 11.199748 BFGS: 137 17:32:58 -411.601103 11.379095 BFGS: 138 17:32:59 -411.896436 11.549966 BFGS: 139 17:33:00 -412.190002 11.713596 BFGS: 140 17:33:01 -412.481670 11.867715 BFGS: 141 17:33:02 -412.771974 12.013628 BFGS: 142 17:33:03 -413.059964 12.149408 BFGS: 143 17:33:04 -413.346143 12.274456 BFGS: 144 17:33:05 -413.630615 12.387947 BFGS: 145 17:33:06 -413.913558 12.489350 BFGS: 146 17:33:07 -414.195217 12.577768 BFGS: 147 17:33:08 -414.475934 12.652513 BFGS: 148 17:33:09 -414.756146 12.712574 BFGS: 149 17:33:10 -415.036434 12.757053 BFGS: 150 17:33:11 -415.317787 12.784735 BFGS: 151 17:33:13 -415.600783 12.797354 BFGS: 152 17:33:14 -415.887042 12.787242 BFGS: 153 17:33:16 -416.178152 12.758734 BFGS: 154 17:33:17 -416.476580 12.704206 BFGS: 155 17:33:19 -416.759168 12.633030 BFGS: 156 17:33:20 -417.028165 12.547035 BFGS: 157 17:33:21 -417.287301 12.453671 BFGS: 158 17:33:22 -417.540140 12.355812 BFGS: 159 17:33:23 -417.790194 12.258854 BFGS: 160 17:33:24 -418.040346 12.164817 BFGS: 161 17:33:25 -418.293573 12.076525 BFGS: 162 17:33:26 -418.549728 11.996962 BFGS: 163 17:33:28 -418.811003 11.922660 BFGS: 164 17:33:29 -419.078141 11.856495 BFGS: 165 17:33:30 -419.351286 11.796581 BFGS: 166 17:33:31 -419.630634 11.746590 BFGS: 167 17:33:33 -419.915814 11.699289 BFGS: 168 17:33:34 -420.206668 11.658564 BFGS: 169 17:33:35 -420.502850 11.623187 BFGS: 170 17:33:36 -420.804149 11.591519 BFGS: 171 17:33:38 -421.109971 11.567118 BFGS: 172 17:33:39 -421.420263 11.547836 BFGS: 173 17:33:40 -421.734603 11.532040 BFGS: 174 17:33:41 -422.052739 11.520467 BFGS: 175 17:33:43 -422.374331 11.512184 BFGS: 176 17:33:44 -422.699140 11.507490 BFGS: 177 17:33:46 -423.026891 11.505817 BFGS: 178 17:33:47 -423.357375 11.507250 BFGS: 179 17:33:48 -423.690371 11.511421 BFGS: 180 17:33:50 -424.025706 11.518309 BFGS: 181 17:33:51 -424.363254 11.530548 BFGS: 182 17:33:52 -424.702356 11.542222 BFGS: 183 17:33:54 -425.043488 11.554793 BFGS: 184 17:33:56 -425.386142 11.571361 BFGS: 185 17:33:58 -425.731513 11.590476 BFGS: 186 17:33:59 -426.076875 11.611057 BFGS: 187 17:34:01 -426.424055 11.633844 BFGS: 188 17:34:02 -426.772834 11.657142 BFGS: 189 17:34:03 -427.123202 11.682159 BFGS: 190 17:34:05 -427.475025 11.707919 BFGS: 191 17:34:06 -427.828284 11.735066 BFGS: 192 17:34:07 -428.182894 11.763022 BFGS: 193 17:34:08 -428.538878 11.792459 BFGS: 194 17:34:09 -428.896090 11.822265 BFGS: 195 17:34:10 -429.254548 11.853191 BFGS: 196 17:34:12 -429.614193 11.884647 BFGS: 197 17:34:13 -429.975024 11.916985 BFGS: 198 17:34:14 -430.336999 11.949845 BFGS: 199 17:34:15 -430.700107 11.983407 BFGS: 200 17:34:17 -431.064314 12.017442 BFGS: 201 17:34:17 -431.429686 12.051050 BFGS: 202 17:34:18 -431.795849 12.086443 BFGS: 203 17:34:20 -432.163117 12.122392 BFGS: 204 17:34:20 -432.531409 12.158382 BFGS: 205 17:34:22 -432.900696 12.194767 BFGS: 206 17:34:23 -433.270914 12.231234 BFGS: 207 17:34:24 -433.642026 12.267972 BFGS: 208 17:34:25 -434.013974 12.304783 BFGS: 209 17:34:26 -434.386717 12.341764 BFGS: 210 17:34:28 -434.760367 12.377978 BFGS: 211 17:34:29 -435.134873 12.417437 BFGS: 212 17:34:31 -435.510425 12.454763 BFGS: 213 17:34:32 -435.887198 12.495467 BFGS: 214 17:34:33 -436.264950 12.536050 BFGS: 215 17:34:34 -436.643519 12.576907 BFGS: 216 17:34:35 -437.022707 12.617541 BFGS: 217 17:34:37 -437.402387 12.658103 BFGS: 218 17:34:38 -437.782449 12.698381 BFGS: 219 17:34:39 -438.162828 12.738451 BFGS: 220 17:34:40 -438.543467 12.778224 BFGS: 221 17:34:41 -438.924334 12.817748 BFGS: 222 17:34:42 -439.305397 12.856978 BFGS: 223 17:34:43 -439.686633 12.895945 BFGS: 224 17:34:44 -440.068017 12.934622 BFGS: 225 17:34:46 -440.449529 12.973024 BFGS: 226 17:34:47 -440.831146 13.011131 BFGS: 227 17:34:48 -441.212849 13.048948 BFGS: 228 17:34:50 -441.594613 13.086454 BFGS: 229 17:34:51 -441.976415 13.123646 BFGS: 230 17:34:52 -442.358231 13.160501 BFGS: 231 17:34:53 -442.740034 13.197009 BFGS: 232 17:34:54 -443.121797 13.233143 BFGS: 233 17:34:55 -443.503490 13.268887 BFGS: 234 17:34:56 -443.885083 13.304212 BFGS: 235 17:34:58 -444.266544 13.339095 BFGS: 236 17:34:59 -444.647837 13.373502 BFGS: 237 17:35:00 -445.028926 13.407407 BFGS: 238 17:35:01 -445.409774 13.440773 BFGS: 239 17:35:03 -445.790381 13.472600 BFGS: 240 17:35:04 -446.170397 13.504882 BFGS: 241 17:35:06 -446.550003 13.536907 BFGS: 242 17:35:07 -446.929378 13.566326 BFGS: 243 17:35:08 -447.307460 13.597487 BFGS: 244 17:35:09 -447.685103 13.627455 BFGS: 245 17:35:11 -448.062233 13.656648 BFGS: 246 17:35:12 -448.438747 13.684708 BFGS: 247 17:35:13 -448.814645 13.710322 BFGS: 248 17:35:14 -449.189565 13.737735 BFGS: 249 17:35:15 -449.563948 13.764758 BFGS: 250 17:35:17 -449.937613 13.784479 BFGS: 251 17:35:19 -450.309927 13.810418 BFGS: 252 17:35:20 -450.681476 13.833922 BFGS: 253 17:35:21 -451.052186 13.856465 BFGS: 254 17:35:22 -451.421866 13.876891 BFGS: 255 17:35:24 -451.790472 13.896309 BFGS: 256 17:35:25 -452.157862 13.913785 BFGS: 257 17:35:26 -452.523999 13.930160 BFGS: 258 17:35:28 -452.888772 13.944688 BFGS: 259 17:35:29 -453.252145 13.958011 BFGS: 260 17:35:31 -453.614024 13.969533 BFGS: 261 17:35:32 -453.974375 13.979747 BFGS: 262 17:35:34 -454.333115 13.988181 BFGS: 263 17:35:35 -454.690209 13.995215 BFGS: 264 17:35:36 -455.045584 14.000473 BFGS: 265 17:35:37 -455.399205 14.004252 BFGS: 266 17:35:39 -455.751008 14.006254 BFGS: 267 17:35:40 -456.100958 14.006709 BFGS: 268 17:35:41 -456.448999 14.005386 BFGS: 269 17:35:42 -456.795100 14.002464 BFGS: 270 17:35:44 -457.139212 13.997763 BFGS: 271 17:35:45 -457.481308 13.991424 BFGS: 272 17:35:46 -457.821347 13.983310 BFGS: 273 17:35:47 -458.159307 13.973533 BFGS: 274 17:35:49 -458.495155 13.961990 BFGS: 275 17:35:50 -458.828914 13.946722 BFGS: 276 17:35:51 -459.160637 13.932245 BFGS: 277 17:35:52 -459.490335 13.916013 BFGS: 278 17:35:54 -459.817099 13.898756 BFGS: 279 17:35:55 -460.141906 13.878802 BFGS: 280 17:35:57 -460.465030 13.858930 BFGS: 281 17:35:58 -460.785573 13.837613 BFGS: 282 17:35:59 -461.103500 13.813035 BFGS: 283 17:36:01 -461.419712 13.786370 BFGS: 284 17:36:02 -461.734062 13.757864 BFGS: 285 17:36:03 -462.046474 13.727701 BFGS: 286 17:36:04 -462.357148 13.694488 BFGS: 287 17:36:05 -462.665636 13.660681 BFGS: 288 17:36:07 -462.972294 13.627285 BFGS: 289 17:36:08 -463.277168 13.615395 BFGS: 290 17:36:09 -463.579992 13.635483 BFGS: 291 17:36:11 -463.880985 13.655218 BFGS: 292 17:36:12 -464.180208 13.673945 BFGS: 293 17:36:13 -464.477648 13.692244 BFGS: 294 17:36:15 -464.773382 13.709641 BFGS: 295 17:36:16 -465.067428 13.726572 BFGS: 296 17:36:17 -465.359867 13.742694 BFGS: 297 17:36:18 -465.650733 13.758333 BFGS: 298 17:36:20 -465.940108 13.773244 BFGS: 299 17:36:22 -466.228037 13.787670 BFGS: 300 17:36:23 -466.514599 13.801436 BFGS: 301 17:36:24 -466.799847 13.814722 BFGS: 302 17:36:26 -467.083860 13.827406 BFGS: 303 17:36:27 -467.366695 13.839620 BFGS: 304 17:36:29 -467.648775 13.851281 BFGS: 305 17:36:30 -467.929039 13.862369 BFGS: 306 17:36:31 -468.208703 13.872586 BFGS: 307 17:36:33 -468.487592 13.882871 BFGS: 308 17:36:34 -468.765758 13.892374 BFGS: 309 17:36:36 -469.043279 13.901780 BFGS: 310 17:36:37 -469.319402 13.910234 BFGS: 311 17:36:38 -469.595287 13.918451 BFGS: 312 17:36:39 -469.870777 13.926313 BFGS: 313 17:36:41 -470.145827 13.933829 BFGS: 314 17:36:42 -470.420502 13.940951 BFGS: 315 17:36:44 -470.694548 13.948399 BFGS: 316 17:36:45 -470.968464 13.954949 BFGS: 317 17:36:46 -471.242210 13.961306 BFGS: 318 17:36:47 -471.515779 13.966971 BFGS: 319 17:36:49 -471.789138 13.972363 BFGS: 320 17:36:50 -472.062339 13.977156 BFGS: 321 17:36:51 -472.335391 13.981634 BFGS: 322 17:36:52 -472.608344 13.985580 BFGS: 323 17:36:54 -472.881214 13.989182 BFGS: 324 17:36:55 -473.154043 13.992296 BFGS: 325 17:36:56 -473.426848 13.995045 BFGS: 326 17:36:57 -473.699661 13.997333 BFGS: 327 17:36:59 -473.972630 13.999239 BFGS: 328 17:37:00 -474.245284 14.001575 BFGS: 329 17:37:02 -474.518386 14.002726 BFGS: 330 17:37:03 -474.791642 14.004265 BFGS: 331 17:37:05 -475.065137 14.004884 BFGS: 332 17:37:06 -475.338995 14.005557 BFGS: 333 17:37:07 -475.613527 13.999924 BFGS: 334 17:37:08 -475.888045 14.000757 BFGS: 335 17:37:10 -476.162918 13.999717 BFGS: 336 17:37:12 -476.437919 13.998679 BFGS: 337 17:37:13 -476.713169 13.996379 BFGS: 338 17:37:15 -476.988732 14.006526 BFGS: 339 17:37:16 -477.265501 14.002880 BFGS: 340 17:37:17 -477.542891 13.998480 BFGS: 341 17:37:19 -477.820534 13.993890 BFGS: 342 17:37:20 -478.098410 13.988619 BFGS: 343 17:37:22 -478.376468 13.983032 BFGS: 344 17:37:23 -478.654733 13.976863 BFGS: 345 17:37:24 -478.933499 13.970322 BFGS: 346 17:37:26 -479.212534 13.963444 BFGS: 347 17:37:27 -479.491509 13.955778 BFGS: 348 17:37:28 -479.771130 13.947584 BFGS: 349 17:37:30 -480.050754 13.940442 BFGS: 350 17:37:32 -480.330766 13.931724 BFGS: 351 17:37:33 -480.610885 13.923373 BFGS: 352 17:37:35 -480.891200 13.914201 BFGS: 353 17:37:36 -481.171527 13.904781 BFGS: 354 17:37:38 -481.452101 13.894738 BFGS: 355 17:37:39 -481.731909 13.886388 BFGS: 356 17:37:41 -482.012738 13.876004 BFGS: 357 17:37:42 -482.292815 13.865398 BFGS: 358 17:37:43 -482.573540 13.852429 BFGS: 359 17:37:45 -482.853953 13.840170 BFGS: 360 17:37:46 -483.134639 13.826945 BFGS: 361 17:37:47 -483.414965 13.813537 BFGS: 362 17:37:49 -483.695429 13.799669 BFGS: 363 17:37:50 -483.975760 13.785488 BFGS: 364 17:37:52 -484.256036 13.770848 BFGS: 365 17:37:53 -484.535900 13.754868 BFGS: 366 17:37:55 -484.815628 13.739821 BFGS: 367 17:37:56 -485.095204 13.723742 BFGS: 368 17:37:57 -485.374464 13.707527 BFGS: 369 17:37:59 -485.653438 13.690728 BFGS: 370 17:38:01 -485.932071 13.673563 BFGS: 371 17:38:02 -486.210353 13.655924 BFGS: 372 17:38:04 -486.488249 13.637864 BFGS: 373 17:38:06 -486.765737 13.619357 BFGS: 374 17:38:07 -487.042785 13.600416 BFGS: 375 17:38:08 -487.319368 13.581033 BFGS: 376 17:38:10 -487.595488 13.561212 BFGS: 377 17:38:12 -487.870903 13.540837 BFGS: 378 17:38:13 -488.145963 13.520021 BFGS: 379 17:38:14 -488.420442 13.498862 BFGS: 380 17:38:16 -488.694322 13.477235 BFGS: 381 17:38:17 -488.967557 13.455192 BFGS: 382 17:38:18 -489.240117 13.432700 BFGS: 383 17:38:19 -489.511963 13.533775 BFGS: 384 17:38:21 -489.783061 13.741887 BFGS: 385 17:38:22 -490.053403 13.951357 BFGS: 386 17:38:24 -490.321771 14.158378 BFGS: 387 17:38:25 -490.590894 14.369166 BFGS: 388 17:38:26 -490.858900 14.582652 BFGS: 389 17:38:28 -491.126152 14.797073 BFGS: 390 17:38:29 -491.392660 15.010719 BFGS: 391 17:38:31 -491.657542 15.226825 BFGS: 392 17:38:32 -491.921995 15.445451 BFGS: 393 17:38:34 -492.185265 15.665947 BFGS: 394 17:38:36 -492.447496 15.887767 BFGS: 395 17:38:37 -492.708548 16.111208 BFGS: 396 17:38:38 -492.968425 16.336105 BFGS: 397 17:38:40 -493.227057 16.562537 BFGS: 398 17:38:41 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-513.704944 26.404034 BFGS: 472 17:40:32 -513.981896 25.922251 BFGS: 473 17:40:34 -514.255347 25.453132 BFGS: 474 17:40:35 -514.527040 24.994513 BFGS: 475 17:40:37 -514.797346 24.544699 BFGS: 476 17:40:38 -515.068963 24.098354 BFGS: 477 17:40:40 -515.343028 23.655081 BFGS: 478 17:40:42 -515.619583 23.214978 BFGS: 479 17:40:43 -515.902032 22.772085 BFGS: 480 17:40:45 -516.191282 22.326899 BFGS: 481 17:40:46 -516.489280 21.877198 BFGS: 482 17:40:48 -516.797782 21.421706 BFGS: 483 17:40:49 -517.118831 20.958782 BFGS: 484 17:40:51 -517.454642 20.486801 BFGS: 485 17:40:52 -517.807716 20.003945 BFGS: 486 17:40:54 -518.180915 19.508149 BFGS: 487 17:40:55 -518.577590 18.996973 BFGS: 488 17:40:57 -519.001764 18.467425 BFGS: 489 17:40:58 -519.458410 17.915703 BFGS: 490 17:41:00 -519.953879 17.336786 BFGS: 491 17:41:01 -520.496612 16.723741 BFGS: 492 17:41:02 -521.098500 16.071857 BFGS: 493 17:41:04 -521.776481 15.355207 BFGS: 494 17:41:06 -522.434676 14.684815 BFGS: 495 17:41:07 -523.044705 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-536.342009 15.495585 BFGS: 545 17:42:19 -536.451379 15.489898 BFGS: 546 17:42:21 -536.565056 15.477305 BFGS: 547 17:42:22 -536.683242 15.457631 BFGS: 548 17:42:24 -536.808834 15.431136 BFGS: 549 17:42:26 -536.943285 15.396519 BFGS: 550 17:42:27 -537.088522 15.354009 BFGS: 551 17:42:29 -537.246327 15.303363 BFGS: 552 17:42:30 -537.418508 15.244545 BFGS: 553 17:42:32 -537.606777 15.177498 BFGS: 554 17:42:33 -537.812750 15.102220 BFGS: 555 17:42:35 -538.037908 15.018741 BFGS: 556 17:42:37 -538.283579 14.927123 BFGS: 557 17:42:38 -538.550922 14.827465 BFGS: 558 17:42:40 -538.841255 14.720528 BFGS: 559 17:42:41 -539.153306 14.604075 BFGS: 560 17:42:43 -539.489329 14.482403 BFGS: 561 17:42:44 -539.849562 14.353152 BFGS: 562 17:42:46 -540.233491 14.218244 BFGS: 563 17:42:47 -540.641218 14.076302 BFGS: 564 17:42:49 -541.072791 13.928084 BFGS: 565 17:42:50 -541.527815 13.774965 BFGS: 566 17:42:52 -542.001022 13.616535 BFGS: 567 17:42:53 -542.496335 13.453894 BFGS: 568 17:42:54 -543.010394 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-574.833480 11.434682 BFGS: 667 17:45:18 -574.834202 11.418676 BFGS: 668 17:45:19 -574.836011 11.393371 BFGS: 669 17:45:20 -574.840822 11.350749 BFGS: 670 17:45:22 -574.853353 11.279893 BFGS: 671 17:45:24 -574.886296 11.159205 BFGS: 672 17:45:25 -574.966919 10.967346 BFGS: 673 17:45:26 -575.113398 10.743709 BFGS: 674 17:45:28 -575.366287 10.476840 BFGS: 675 17:45:29 -575.771720 10.155868 BFGS: 676 17:45:31 -576.240761 9.855182 BFGS: 677 17:45:33 -576.758675 9.577244 BFGS: 678 17:45:34 -577.312093 9.321476 BFGS: 679 17:45:35 -577.890388 9.085805 BFGS: 680 17:45:36 -578.485936 8.867700 BFGS: 681 17:45:38 -579.093726 8.668428 BFGS: 682 17:45:39 -579.709324 8.478641 BFGS: 683 17:45:40 -580.318242 8.371557 BFGS: 684 17:45:42 -580.944715 8.415986 BFGS: 685 17:45:43 -581.552732 8.445480 BFGS: 686 17:45:45 -582.182746 8.456469 BFGS: 687 17:45:47 -582.816311 8.453536 BFGS: 688 17:45:49 -583.451595 8.438622 BFGS: 689 17:45:50 -584.086821 8.412297 BFGS: 690 17:45:52 -584.721353 8.375622 BFGS: 691 17:45:53 -585.354708 8.329354 BFGS: 692 17:45:54 -585.991084 8.277832 BFGS: 693 17:45:56 -586.620353 8.213782 BFGS: 694 17:45:57 -587.246142 8.143022 BFGS: 695 17:45:58 -587.867763 8.057609 BFGS: 696 17:46:00 -588.468011 7.982301 BFGS: 697 17:46:02 -589.086546 7.892870 BFGS: 698 17:46:03 -589.682349 7.801533 BFGS: 699 17:46:05 -590.278789 7.700536 BFGS: 700 17:46:07 -590.866209 7.597975 BFGS: 701 17:46:08 -591.459157 7.487747 BFGS: 702 17:46:09 -592.038745 7.371384 BFGS: 703 17:46:11 -592.615793 7.252390 BFGS: 704 17:46:13 -593.226082 7.138426 BFGS: 705 17:46:14 -593.768603 7.002698 BFGS: 706 17:46:15 -594.318088 6.880288 BFGS: 707 17:46:17 -594.854606 6.741031 BFGS: 708 17:46:18 -595.390332 6.604407 BFGS: 709 17:46:20 -595.908151 6.460532 BFGS: 710 17:46:21 -596.424279 6.317014 BFGS: 711 17:46:23 -596.920167 6.171737 BFGS: 712 17:46:24 -597.416655 6.021802 BFGS: 713 17:46:26 -597.891582 5.866088 BFGS: 714 17:46:27 -598.366891 5.716988 BFGS: 715 17:46:28 -598.819669 5.555023 BFGS: 716 17:46:30 -599.273818 5.396715 BFGS: 717 17:46:32 -599.700309 5.229384 BFGS: 718 17:46:33 -600.134847 5.068531 BFGS: 719 17:46:34 -600.531038 4.894286 BFGS: 720 17:46:36 -600.945990 4.734344 BFGS: 721 17:46:37 -601.316711 4.559134 BFGS: 722 17:46:39 -601.715805 4.396348 BFGS: 723 17:46:40 -602.043855 4.205962 BFGS: 724 17:46:41 -602.438280 4.054478 BFGS: 725 17:46:43 -602.727137 3.853468 BFGS: 726 17:46:44 -603.088703 3.704877 BFGS: 727 17:46:46 -603.359778 3.505589 BFGS: 728 17:46:48 -603.672597 3.339499 BFGS: 729 17:46:49 -603.930214 3.145809 BFGS: 730 17:46:50 -604.197691 2.970096 BFGS: 731 17:46:52 -604.434526 2.778440 BFGS: 732 17:46:54 -604.657702 2.613099 BFGS: 733 17:46:55 -604.863832 2.423117 BFGS: 734 17:46:57 -605.051189 2.253001 BFGS: 735 17:46:58 -605.221231 2.073719 BFGS: 736 17:47:00 -605.374634 1.908011 BFGS: 737 17:47:01 -605.513105 1.743756 BFGS: 738 17:47:03 -605.635690 1.579398 BFGS: 739 17:47:05 -605.744008 1.417525 BFGS: 740 17:47:06 -605.838698 1.263285 BFGS: 741 17:47:08 -605.920634 1.106540 BFGS: 742 17:47:09 -605.990373 0.959651 BFGS: 743 17:47:10 -606.048649 0.808129 BFGS: 744 17:47:12 -606.095984 0.668659 BFGS: 745 17:47:13 -606.133054 0.521021 BFGS: 746 17:47:15 -606.160520 0.392879 BFGS: 747 17:47:16 -606.178734 0.242043 BFGS: 748 17:47:17 -606.188194 0.132281 BFGS: 749 17:47:19 -606.189993 0.100793 BFGS: 750 17:47:20 -606.190234 0.104814 BFGS: 751 17:47:22 -606.190351 0.054908 BFGS: 752 17:47:23 -606.190434 0.023886 BFGS: 753 17:47:24 -606.190469 0.010589 BFGS: 754 17:47:25 -606.190472 0.002636 BFGS: 755 17:47:27 -606.190473 0.000563 BFGS: 756 17:47:28 -606.190473 0.000230 BFGS: 757 17:47:29 -606.190473 0.000106 BFGS: 758 17:47:31 -606.190473 0.000018 BFGS: 759 17:47:33 -606.190473 0.000011 BFGS: 760 17:47:34 -606.190473 0.000000 BFGS: 761 17:47:35 -606.190473 0.000000 BFGS: 762 17:47:36 -606.190473 0.000000 Minimization converged after 762 steps. Maximum force component: 5.2075945130561005e-09 eV/Angstrom Maximum stress component: 1.0173055670679054e-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 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 4.54961792e-32 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 1.85592198e-31 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [8.82591422e-02 0.00000000e+00 0.00000000e+00] [4.11740858e-01 5.00000000e-01 0.00000000e+00] [9.11740858e-01 8.11669463e-35 2.28401108e-35] [5.88259142e-01 5.00000000e-01 0.00000000e+00] [9.11740858e-01 5.00000000e-01 5.00000000e-01] [5.88259142e-01 1.21357641e-34 5.00000000e-01] [8.82591422e-02 5.00000000e-01 5.00000000e-01] [4.11740858e-01 0.00000000e+00 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([7.303040472810114, 4.54258874499345, 11.344730203010128]) forces = [[ 0.00000000e+00 5.73355307e-29 7.15953131e-29] [-2.88054156e-30 -2.15008240e-29 3.57976565e-29] [ 2.88054156e-30 2.86677654e-29 -4.47470707e-30] [-1.15221662e-29 1.43338827e-29 -3.57976565e-29] [ 2.88054156e-30 0.00000000e+00 1.43190626e-28] [ 0.00000000e+00 -6.45024720e-29 3.57976565e-29] [ 1.15221662e-29 0.00000000e+00 -4.47470707e-29] [-2.88054156e-30 4.30016480e-29 0.00000000e+00] [-5.20759451e-09 0.00000000e+00 -3.57976565e-29] [ 5.20759451e-09 -2.23966917e-31 -2.68482424e-29] [ 5.20759451e-09 -1.67975188e-30 -3.57976565e-29] [-5.20759451e-09 0.00000000e+00 -2.68482424e-29] [ 5.20759451e-09 4.47933834e-31 0.00000000e+00] [-5.20759451e-09 0.00000000e+00 1.78988283e-29] [-5.20759451e-09 0.00000000e+00 0.00000000e+00] [ 5.20759451e-09 -4.47933834e-31 -1.78988283e-29] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 -1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [ 0.00000000e+00 0.00000000e+00 1.10160262e-09] [-2.88054156e-30 5.73355307e-29 4.13500836e-10] [ 5.76108312e-30 -5.73355307e-29 -4.13500836e-10] [ 5.76108312e-30 -5.73355307e-29 -4.13500836e-10] [-5.76108312e-30 -5.73355307e-29 4.13500836e-10] [ 3.96074464e-30 -4.65851187e-29 4.13500836e-10] [ 1.00818955e-29 -6.80859427e-29 -4.13500836e-10] [-2.52047386e-30 4.30016480e-29 -4.13500836e-10] [ 5.76108312e-30 1.61256180e-29 4.13500836e-10] [ 1.15590665e-10 -2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 3.56406578e-11] [-1.15590665e-10 2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 -3.56406578e-11] [ 1.15590665e-10 -2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 3.56406578e-11] [-1.15590665e-10 2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 -2.15545860e-09 3.56406578e-11] [ 1.15590665e-10 2.15545860e-09 -3.56406578e-11] [-1.15590665e-10 -2.15545860e-09 -3.56406578e-11]] stress = [-5.01929736e-13 2.61632389e-11 -1.01730557e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -12.628968180730348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0