element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 16:21:39 -174.689066 22.671506 BFGS: 1 16:21:40 -195.085157 17.065987 BFGS: 2 16:21:40 -209.672271 15.097028 BFGS: 3 16:21:40 -218.694554 11.674709 BFGS: 4 16:21:41 -226.051183 9.099112 BFGS: 5 16:21:41 -231.166013 3.406912 BFGS: 6 16:21:41 -232.902005 2.374609 BFGS: 7 16:21:41 -232.872903 2.777412 BFGS: 8 16:21:41 -233.422220 2.247449 BFGS: 9 16:21:41 -233.751010 1.960735 BFGS: 10 16:21:41 -234.082399 1.923267 BFGS: 11 16:21:41 -234.425038 1.994249 BFGS: 12 16:21:41 -234.757612 2.344327 BFGS: 13 16:21:41 -235.046540 2.861705 BFGS: 14 16:21:41 -235.668314 2.015094 BFGS: 15 16:21:41 -236.112945 2.075529 BFGS: 16 16:21:41 -236.544175 2.134533 BFGS: 17 16:21:41 -236.974598 2.191289 BFGS: 18 16:21:41 -237.403455 2.248889 BFGS: 19 16:21:41 -237.832307 2.310761 BFGS: 20 16:21:41 -238.260369 2.367017 BFGS: 21 16:21:41 -238.687813 2.424674 BFGS: 22 16:21:41 -239.115756 2.479242 BFGS: 23 16:21:42 -239.544926 2.530478 BFGS: 24 16:21:42 -239.978654 2.582543 BFGS: 25 16:21:42 -240.421065 2.635919 BFGS: 26 16:21:42 -240.877316 2.691353 BFGS: 27 16:21:42 -241.353260 2.749430 BFGS: 28 16:21:42 -241.855017 2.810513 BFGS: 29 16:21:42 -242.388516 2.894695 BFGS: 30 16:21:42 -242.959160 3.006520 BFGS: 31 16:21:42 -243.572098 3.100569 BFGS: 32 16:21:42 -244.231373 3.182450 BFGS: 33 16:21:42 -244.939742 3.254014 BFGS: 34 16:21:42 -245.699242 3.317469 BFGS: 35 16:21:42 -246.510462 3.392005 BFGS: 36 16:21:42 -247.372262 3.512771 BFGS: 37 16:21:42 -248.281305 3.633392 BFGS: 38 16:21:42 -249.231667 3.754154 BFGS: 39 16:21:42 -250.215691 3.875291 BFGS: 40 16:21:42 -251.221470 3.997194 BFGS: 41 16:21:42 -252.237955 4.120242 BFGS: 42 16:21:42 -253.248355 4.245049 BFGS: 43 16:21:43 -254.228599 4.369898 BFGS: 44 16:21:43 -255.163504 4.494380 BFGS: 45 16:21:43 -256.044736 4.618283 BFGS: 46 16:21:43 -256.872091 4.742162 BFGS: 47 16:21:43 -257.652155 4.867259 BFGS: 48 16:21:43 -258.391324 4.994772 BFGS: 49 16:21:43 -259.090592 5.125254 BFGS: 50 16:21:43 -259.770411 5.261763 BFGS: 51 16:21:43 -260.450978 5.412762 BFGS: 52 16:21:43 -261.147279 5.582355 BFGS: 53 16:21:43 -261.871021 5.775893 BFGS: 54 16:21:43 -262.610670 5.989934 BFGS: 55 16:21:43 -263.319912 6.268242 BFGS: 56 16:21:43 -263.902679 6.580217 BFGS: 57 16:21:43 -264.507736 6.794308 BFGS: 58 16:21:43 -265.062990 6.945018 BFGS: 59 16:21:43 -265.592921 7.075188 BFGS: 60 16:21:44 -266.108456 7.190177 BFGS: 61 16:21:44 -266.604528 7.288320 BFGS: 62 16:21:44 -267.100468 7.390818 BFGS: 63 16:21:44 -267.587626 7.486325 BFGS: 64 16:21:44 -268.079319 7.589881 BFGS: 65 16:21:44 -268.572497 7.696038 BFGS: 66 16:21:44 -269.066256 7.807643 BFGS: 67 16:21:44 -269.560320 7.929261 BFGS: 68 16:21:44 -270.058419 8.061472 BFGS: 69 16:21:44 -270.561454 8.204657 BFGS: 70 16:21:44 -271.064515 8.357611 BFGS: 71 16:21:44 -271.576669 8.527435 BFGS: 72 16:21:44 -272.090932 8.709236 BFGS: 73 16:21:44 -272.618154 8.913346 BFGS: 74 16:21:44 -273.152838 9.131138 BFGS: 75 16:21:45 -273.698545 9.366358 BFGS: 76 16:21:45 -274.256661 9.620451 BFGS: 77 16:21:45 -274.828346 9.892560 BFGS: 78 16:21:45 -275.414885 10.184792 BFGS: 79 16:21:45 -276.016449 10.493019 BFGS: 80 16:21:45 -276.641936 10.836158 BFGS: 81 16:21:45 -277.298631 11.217399 BFGS: 82 16:21:45 -277.997161 11.644219 BFGS: 83 16:21:45 -278.757854 12.138433 BFGS: 84 16:21:45 -279.612379 12.726288 BFGS: 85 16:21:45 -280.610209 13.411357 BFGS: 86 16:21:45 -281.699261 13.949894 BFGS: 87 16:21:46 -282.689153 14.123247 BFGS: 88 16:21:46 -283.627576 14.306459 BFGS: 89 16:21:46 -284.485791 14.174079 BFGS: 90 16:21:46 -285.240595 14.151484 BFGS: 91 16:21:46 -286.087905 14.148504 BFGS: 92 16:21:46 -286.853476 13.970975 BFGS: 93 16:21:46 -287.610670 13.907372 BFGS: 94 16:21:46 -288.307423 13.827397 BFGS: 95 16:21:46 -288.968062 13.842889 BFGS: 96 16:21:46 -289.591901 13.886039 BFGS: 97 16:21:46 -290.180594 13.982997 BFGS: 98 16:21:46 -290.726424 14.097769 BFGS: 99 16:21:46 -291.223353 14.229588 BFGS: 100 16:21:47 -291.662996 14.366003 BFGS: 101 16:21:47 -292.398877 14.494187 BFGS: 102 16:21:47 -292.882178 14.653789 BFGS: 103 16:21:47 -293.359118 14.819768 BFGS: 104 16:21:47 -293.833550 14.990831 BFGS: 105 16:21:47 -294.275566 15.152838 BFGS: 106 16:21:47 -294.716569 15.325535 BFGS: 107 16:21:47 -295.312737 15.566994 BFGS: 108 16:21:47 -295.922420 15.813341 BFGS: 109 16:21:47 -296.564031 16.265837 BFGS: 110 16:21:47 -297.262791 17.036511 BFGS: 111 16:21:47 -298.058628 17.872909 BFGS: 112 16:21:47 -299.047088 18.839532 BFGS: 113 16:21:47 -300.330781 19.944742 BFGS: 114 16:21:47 -301.619249 20.849446 BFGS: 115 16:21:47 -303.021145 21.676017 BFGS: 116 16:21:47 -304.503991 22.467538 BFGS: 117 16:21:47 -306.022789 23.217906 BFGS: 118 16:21:47 -307.560893 23.767976 BFGS: 119 16:21:48 -309.025673 24.278527 BFGS: 120 16:21:48 -310.417745 24.475007 BFGS: 121 16:21:48 -311.840801 24.124341 BFGS: 122 16:21:48 -313.416817 23.139387 BFGS: 123 16:21:48 -315.212633 21.615778 BFGS: 124 16:21:48 -317.226073 19.715661 BFGS: 125 16:21:48 -319.327404 17.705108 BFGS: 126 16:21:48 -321.447268 15.767912 BFGS: 127 16:21:48 -323.567578 15.021854 BFGS: 128 16:21:48 -325.677029 14.597227 BFGS: 129 16:21:48 -327.773646 13.769891 BFGS: 130 16:21:48 -329.953209 12.491265 BFGS: 131 16:21:48 -331.915647 13.413884 BFGS: 132 16:21:48 -334.033492 14.112793 BFGS: 133 16:21:48 -336.163488 14.039508 BFGS: 134 16:21:48 -337.744492 13.718725 BFGS: 135 16:21:48 -339.106773 13.329958 BFGS: 136 16:21:48 -340.253621 12.978091 BFGS: 137 16:21:48 -341.305946 12.673039 BFGS: 138 16:21:48 -342.293781 12.357151 BFGS: 139 16:21:48 -343.234246 12.474699 BFGS: 140 16:21:49 -344.144169 12.597743 BFGS: 141 16:21:49 -345.030615 12.705073 BFGS: 142 16:21:49 -345.897617 12.793069 BFGS: 143 16:21:49 -346.751108 12.861168 BFGS: 144 16:21:49 -347.595805 12.915199 BFGS: 145 16:21:49 -348.431278 12.944109 BFGS: 146 16:21:49 -349.262051 12.953357 BFGS: 147 16:21:49 -350.087892 12.946170 BFGS: 148 16:21:49 -350.908411 12.918451 BFGS: 149 16:21:49 -351.724200 12.869916 BFGS: 150 16:21:49 -352.534599 12.806415 BFGS: 151 16:21:49 -353.338335 12.730469 BFGS: 152 16:21:49 -354.133228 12.635229 BFGS: 153 16:21:49 -354.923791 12.538006 BFGS: 154 16:21:49 -355.704119 12.429259 BFGS: 155 16:21:49 -356.479143 12.312768 BFGS: 156 16:21:49 -357.248164 12.187156 BFGS: 157 16:21:49 -358.012033 12.055185 BFGS: 158 16:21:49 -358.772630 11.920508 BFGS: 159 16:21:49 -359.530455 11.816504 BFGS: 160 16:21:49 -360.284425 11.717270 BFGS: 161 16:21:49 -361.038726 11.618486 BFGS: 162 16:21:50 -361.793445 11.527198 BFGS: 163 16:21:50 -362.549501 11.439344 BFGS: 164 16:21:50 -363.306906 11.357634 BFGS: 165 16:21:50 -364.067337 11.280824 BFGS: 166 16:21:50 -364.831681 11.209794 BFGS: 167 16:21:50 -365.599310 11.147379 BFGS: 168 16:21:50 -366.372280 11.085183 BFGS: 169 16:21:50 -367.151095 11.028737 BFGS: 170 16:21:50 -367.932896 10.980258 BFGS: 171 16:21:50 -368.721160 10.935857 BFGS: 172 16:21:50 -369.515663 10.899677 BFGS: 173 16:21:50 -370.316003 10.870395 BFGS: 174 16:21:50 -371.121185 10.848836 BFGS: 175 16:21:50 -371.929319 10.835596 BFGS: 176 16:21:50 -372.736099 10.834269 BFGS: 177 16:21:50 -373.537918 10.819344 BFGS: 178 16:21:50 -374.324485 10.805752 BFGS: 179 16:21:50 -375.078045 10.808701 BFGS: 180 16:21:50 -375.794723 10.834060 BFGS: 181 16:21:50 -376.483116 10.892543 BFGS: 182 16:21:50 -377.171947 10.982405 BFGS: 183 16:21:50 -377.864644 11.090793 BFGS: 184 16:21:51 -378.560147 11.208201 BFGS: 185 16:21:51 -379.255533 11.329352 BFGS: 186 16:21:51 -379.958935 11.451464 BFGS: 187 16:21:51 -380.667435 11.573299 BFGS: 188 16:21:51 -381.384470 11.692335 BFGS: 189 16:21:51 -382.109540 11.808773 BFGS: 190 16:21:51 -382.842914 11.922988 BFGS: 191 16:21:51 -383.583897 12.033256 BFGS: 192 16:21:51 -384.334518 12.141970 BFGS: 193 16:21:51 -385.095111 12.247965 BFGS: 194 16:21:51 -385.866018 12.351328 BFGS: 195 16:21:51 -386.647658 12.452196 BFGS: 196 16:21:51 -387.440506 12.550695 BFGS: 197 16:21:51 -388.245067 12.646941 BFGS: 198 16:21:51 -389.062011 12.741044 BFGS: 199 16:21:51 -389.891562 12.828691 BFGS: 200 16:21:51 -390.734674 12.920347 BFGS: 201 16:21:51 -391.592106 13.009840 BFGS: 202 16:21:51 -392.464195 13.097169 BFGS: 203 16:21:51 -393.351377 13.179635 BFGS: 204 16:21:51 -394.254135 13.263908 BFGS: 205 16:21:52 -395.173039 13.346162 BFGS: 206 16:21:52 -396.108459 13.426750 BFGS: 207 16:21:52 -397.060732 13.505735 BFGS: 208 16:21:52 -398.030072 13.583146 BFGS: 209 16:21:52 -399.016527 13.658961 BFGS: 210 16:21:52 -400.019420 13.731729 BFGS: 211 16:21:52 -401.038132 13.803625 BFGS: 212 16:21:52 -402.070910 13.873536 BFGS: 213 16:21:52 -403.114350 13.938356 BFGS: 214 16:21:52 -404.163499 13.995896 BFGS: 215 16:21:52 -405.211272 14.041996 BFGS: 216 16:21:52 -406.247842 14.068583 BFGS: 217 16:21:52 -407.263768 14.073927 BFGS: 218 16:21:52 -408.250781 14.054149 BFGS: 219 16:21:52 -409.204321 14.010256 BFGS: 220 16:21:52 -410.121238 13.941840 BFGS: 221 16:21:52 -411.001636 13.845775 BFGS: 222 16:21:52 -411.847898 13.724457 BFGS: 223 16:21:52 -412.660152 13.580545 BFGS: 224 16:21:53 -413.441417 13.416306 BFGS: 225 16:21:53 -414.192376 13.236318 BFGS: 226 16:21:53 -414.915998 13.043361 BFGS: 227 16:21:53 -415.613562 12.843798 BFGS: 228 16:21:53 -416.287266 12.643402 BFGS: 229 16:21:53 -416.938116 12.442961 BFGS: 230 16:21:53 -417.568886 12.249466 BFGS: 231 16:21:53 -418.179537 12.064581 BFGS: 232 16:21:53 -418.771479 11.889523 BFGS: 233 16:21:53 -419.345031 11.730749 BFGS: 234 16:21:53 -419.900963 11.585672 BFGS: 235 16:21:53 -420.440317 11.455412 BFGS: 236 16:21:53 -420.963606 11.342193 BFGS: 237 16:21:53 -421.472435 11.244660 BFGS: 238 16:21:53 -421.967863 11.162398 BFGS: 239 16:21:53 -422.451121 11.094730 BFGS: 240 16:21:53 -422.923577 11.041027 BFGS: 241 16:21:53 -423.386816 10.998301 BFGS: 242 16:21:53 -423.841410 10.970775 BFGS: 243 16:21:53 -424.290529 10.954295 BFGS: 244 16:21:54 -424.734088 10.943307 BFGS: 245 16:21:54 -425.177280 10.945004 BFGS: 246 16:21:54 -425.618635 10.951760 BFGS: 247 16:21:54 -426.062969 10.965258 BFGS: 248 16:21:54 -426.512409 10.980660 BFGS: 249 16:21:54 -426.969296 10.993412 BFGS: 250 16:21:54 -427.435185 10.996884 BFGS: 251 16:21:54 -427.913743 10.984229 BFGS: 252 16:21:54 -428.406806 10.942030 BFGS: 253 16:21:54 -428.915003 10.842952 BFGS: 254 16:21:54 -429.390618 10.673977 BFGS: 255 16:21:54 -429.816439 10.420456 BFGS: 256 16:21:54 -430.191193 10.077181 BFGS: 257 16:21:54 -430.518532 9.657503 BFGS: 258 16:21:54 -430.805959 9.188095 BFGS: 259 16:21:54 -431.065651 8.684487 BFGS: 260 16:21:54 -431.309211 8.153820 BFGS: 261 16:21:54 -431.554008 7.634498 BFGS: 262 16:21:54 -431.805920 7.114914 BFGS: 263 16:21:55 -432.079517 6.672460 BFGS: 264 16:21:55 -432.366083 6.554453 BFGS: 265 16:21:55 -432.668942 6.482135 BFGS: 266 16:21:55 -432.974827 6.362294 BFGS: 267 16:21:55 -433.274545 6.246917 BFGS: 268 16:21:55 -433.558463 6.135585 BFGS: 269 16:21:55 -433.822706 6.032614 BFGS: 270 16:21:55 -434.065266 5.935418 BFGS: 271 16:21:55 -434.286308 5.845537 BFGS: 272 16:21:55 -434.490924 5.806157 BFGS: 273 16:21:55 -434.682207 5.925395 BFGS: 274 16:21:55 -434.863138 6.042478 BFGS: 275 16:21:55 -435.036507 6.157766 BFGS: 276 16:21:55 -435.203925 6.269920 BFGS: 277 16:21:55 -435.366839 6.379436 BFGS: 278 16:21:55 -435.528202 6.618508 BFGS: 279 16:21:55 -435.689891 6.951519 BFGS: 280 16:21:55 -435.854557 7.303515 BFGS: 281 16:21:55 -436.026481 7.679496 BFGS: 282 16:21:56 -436.209571 8.089812 BFGS: 283 16:21:56 -436.408535 8.508595 BFGS: 284 16:21:56 -436.613319 8.930194 BFGS: 285 16:21:56 -436.842039 9.288606 BFGS: 286 16:21:56 -437.097236 9.623108 BFGS: 287 16:21:56 -437.392365 9.850513 BFGS: 288 16:21:56 -437.715957 10.019062 BFGS: 289 16:21:56 -438.059035 10.098236 BFGS: 290 16:21:56 -438.407623 10.128738 BFGS: 291 16:21:56 -438.759241 10.093129 BFGS: 292 16:21:56 -439.107330 10.017307 BFGS: 293 16:21:56 -439.449971 10.198585 BFGS: 294 16:21:56 -439.787386 10.361884 BFGS: 295 16:21:56 -440.120963 10.499402 BFGS: 296 16:21:56 -440.451559 10.610591 BFGS: 297 16:21:56 -440.778845 10.692412 BFGS: 298 16:21:56 -441.106653 10.741452 BFGS: 299 16:21:56 -441.435946 10.755455 BFGS: 300 16:21:57 -441.766795 10.730646 BFGS: 301 16:21:57 -442.095306 10.665651 BFGS: 302 16:21:57 -442.425115 10.540236 BFGS: 303 16:21:57 -442.757794 10.366895 BFGS: 304 16:21:57 -443.091878 10.141851 BFGS: 305 16:21:57 -443.420131 9.888726 BFGS: 306 16:21:57 -443.745315 9.603157 BFGS: 307 16:21:57 -444.066601 9.307322 BFGS: 308 16:21:57 -444.390836 8.995077 BFGS: 309 16:21:57 -444.713094 8.704518 BFGS: 310 16:21:57 -445.038660 8.416375 BFGS: 311 16:21:57 -445.372051 8.136870 BFGS: 312 16:21:57 -445.712408 7.872734 BFGS: 313 16:21:57 -446.059172 7.621130 BFGS: 314 16:21:57 -446.415719 7.371228 BFGS: 315 16:21:57 -446.780645 7.132436 BFGS: 316 16:21:57 -447.156611 6.896261 BFGS: 317 16:21:57 -447.545877 6.665523 BFGS: 318 16:21:57 -447.952299 6.438609 BFGS: 319 16:21:57 -448.378399 6.220625 BFGS: 320 16:21:57 -448.817110 6.016761 BFGS: 321 16:21:57 -449.297106 5.791015 BFGS: 322 16:21:57 -449.786780 5.779960 BFGS: 323 16:21:57 -450.300418 5.813063 BFGS: 324 16:21:57 -450.797214 5.893347 BFGS: 325 16:21:57 -451.333047 5.899831 BFGS: 326 16:21:57 -451.821914 6.016509 BFGS: 327 16:21:57 -452.404753 5.943297 BFGS: 328 16:21:57 -452.921870 6.011715 BFGS: 329 16:21:58 -453.457233 6.099464 BFGS: 330 16:21:58 -454.021441 6.212445 BFGS: 331 16:21:58 -454.628746 6.271869 BFGS: 332 16:21:58 -455.214796 6.376189 BFGS: 333 16:21:58 -455.828214 6.423864 BFGS: 334 16:21:58 -456.408579 6.542663 BFGS: 335 16:21:58 -457.027779 6.585205 BFGS: 336 16:21:58 -457.612977 6.709278 BFGS: 337 16:21:58 -458.232285 6.796745 BFGS: 338 16:21:58 -458.831073 6.914018 BFGS: 339 16:21:58 -459.446021 6.965920 BFGS: 340 16:21:58 -460.023964 7.092498 BFGS: 341 16:21:58 -460.621683 7.220201 BFGS: 342 16:21:58 -461.234771 7.285391 BFGS: 343 16:21:58 -461.803360 7.422631 BFGS: 344 16:21:58 -462.404464 7.506889 BFGS: 345 16:21:58 -462.970812 7.630363 BFGS: 346 16:21:58 -463.570240 7.685212 BFGS: 347 16:21:58 -464.123748 7.803713 BFGS: 348 16:21:58 -464.699334 7.876524 BFGS: 349 16:21:58 -465.254944 7.963638 BFGS: 350 16:21:58 -465.819921 8.023868 BFGS: 351 16:21:58 -466.370106 8.094871 BFGS: 352 16:21:58 -466.924285 8.149220 BFGS: 353 16:21:58 -467.471038 8.206277 BFGS: 354 16:21:58 -468.012142 8.270170 BFGS: 355 16:21:58 -468.558732 8.318071 BFGS: 356 16:21:58 -469.098191 8.367949 BFGS: 357 16:21:58 -469.641879 8.407942 BFGS: 358 16:21:58 -470.182308 8.450726 BFGS: 359 16:21:58 -470.720658 8.494971 BFGS: 360 16:21:58 -471.254586 8.543767 BFGS: 361 16:21:58 -471.789366 8.593462 BFGS: 362 16:21:59 -472.326496 8.636982 BFGS: 363 16:21:59 -472.861548 8.682333 BFGS: 364 16:21:59 -473.399642 8.725448 BFGS: 365 16:21:59 -473.926750 8.789887 BFGS: 366 16:21:59 -474.478772 8.819822 BFGS: 367 16:21:59 -475.001760 8.897787 BFGS: 368 16:21:59 -475.579505 8.907863 BFGS: 369 16:21:59 -476.113725 8.993576 BFGS: 370 16:21:59 -476.662544 9.056824 BFGS: 371 16:21:59 -477.253259 9.070868 BFGS: 372 16:21:59 -477.789283 9.188155 BFGS: 373 16:21:59 -478.419895 9.182107 BFGS: 374 16:21:59 -479.006664 9.275703 BFGS: 375 16:21:59 -479.614431 9.392030 BFGS: 376 16:21:59 -480.366795 9.307160 BFGS: 377 16:21:59 -481.095068 9.273100 BFGS: 378 16:21:59 -481.831825 9.165068 BFGS: 379 16:21:59 -482.750950 9.082947 BFGS: 380 16:21:59 -483.681261 9.141020 BFGS: 381 16:21:59 -484.620020 9.204464 BFGS: 382 16:21:59 -485.574707 9.267183 BFGS: 383 16:21:59 -486.542551 9.327168 BFGS: 384 16:21:59 -487.527080 9.382374 BFGS: 385 16:21:59 -488.528165 9.431848 BFGS: 386 16:21:59 -489.535006 9.479406 BFGS: 387 16:21:59 -490.554842 9.522959 BFGS: 388 16:21:59 -491.582856 9.563522 BFGS: 389 16:21:59 -492.618593 9.600319 BFGS: 390 16:21:59 -493.661272 9.633476 BFGS: 391 16:21:59 -494.710024 9.663111 BFGS: 392 16:22:00 -495.764002 9.689330 BFGS: 393 16:22:00 -496.822529 9.712238 BFGS: 394 16:22:00 -497.883244 9.732846 BFGS: 395 16:22:00 -498.949558 9.749668 BFGS: 396 16:22:00 -500.018407 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BFGS: 691 16:22:19 -955.744108 8.463188 BFGS: 692 16:22:19 -956.254126 8.557319 BFGS: 693 16:22:19 -956.696906 8.828965 BFGS: 694 16:22:20 -957.067723 9.391839 BFGS: 695 16:22:20 -957.379761 9.982628 BFGS: 696 16:22:20 -957.666567 10.326141 BFGS: 697 16:22:20 -958.040761 10.387162 BFGS: 698 16:22:20 -958.994751 9.880696 BFGS: 699 16:22:20 -960.200338 9.049685 BFGS: 700 16:22:20 -961.693915 9.329144 BFGS: 701 16:22:21 -963.487584 9.500290 BFGS: 702 16:22:21 -964.048837 9.803590 BFGS: 703 16:22:21 -964.467263 10.074114 BFGS: 704 16:22:21 -964.824231 10.331002 BFGS: 705 16:22:21 -965.144681 10.573417 BFGS: 706 16:22:21 -965.436441 10.804392 BFGS: 707 16:22:21 -965.704323 11.019799 BFGS: 708 16:22:21 -965.954245 11.220418 BFGS: 709 16:22:21 -966.188792 11.412250 BFGS: 710 16:22:21 -966.411218 11.584642 BFGS: 711 16:22:21 -966.623432 11.744290 BFGS: 712 16:22:22 -966.828910 11.888497 BFGS: 713 16:22:22 -967.028213 12.020091 BFGS: 714 16:22:22 -967.225006 12.131622 BFGS: 715 16:22:22 -967.418260 12.231669 BFGS: 716 16:22:22 -967.613367 12.311153 BFGS: 717 16:22:22 -967.805928 12.380290 BFGS: 718 16:22:22 -968.004331 12.426843 BFGS: 719 16:22:22 -968.200720 12.465584 BFGS: 720 16:22:22 -968.406314 12.477474 BFGS: 721 16:22:22 -968.609342 12.489324 BFGS: 722 16:22:22 -968.826187 12.470753 BFGS: 723 16:22:23 -969.040717 12.448523 BFGS: 724 16:22:23 -969.264261 12.399204 BFGS: 725 16:22:23 -969.491296 12.346748 BFGS: 726 16:22:23 -969.730432 12.271812 BFGS: 727 16:22:23 -969.970425 12.189006 BFGS: 728 16:22:23 -970.219522 12.087392 BFGS: 729 16:22:23 -970.473395 11.976865 BFGS: 730 16:22:23 -970.733842 11.852695 BFGS: 731 16:22:23 -970.995445 11.719607 BFGS: 732 16:22:23 -971.263564 11.575388 BFGS: 733 16:22:23 -971.530452 11.427674 BFGS: 734 16:22:23 -971.803995 11.266393 BFGS: 735 16:22:23 -972.076498 11.106504 BFGS: 736 16:22:24 -972.348735 10.941403 BFGS: 737 16:22:24 -972.620825 10.772774 BFGS: 738 16:22:24 -972.891777 10.607145 BFGS: 739 16:22:24 -973.169268 10.432210 BFGS: 740 16:22:24 -973.454458 10.265857 BFGS: 741 16:22:24 -973.759597 10.087341 BFGS: 742 16:22:24 -974.082333 9.918431 BFGS: 743 16:22:24 -974.436457 9.731865 BFGS: 744 16:22:24 -974.821881 9.562245 BFGS: 745 16:22:24 -975.251644 9.364195 BFGS: 746 16:22:24 -975.716136 9.189110 BFGS: 747 16:22:25 -976.237006 8.975501 BFGS: 748 16:22:25 -976.800484 8.799877 BFGS: 749 16:22:25 -977.437707 8.553765 BFGS: 750 16:22:25 -978.106415 8.400214 BFGS: 751 16:22:25 -978.894203 8.013803 BFGS: 752 16:22:25 -979.746683 6.786762 BFGS: 753 16:22:25 -980.616083 6.653070 BFGS: 754 16:22:25 -981.463867 6.484785 BFGS: 755 16:22:25 -982.270371 6.257206 BFGS: 756 16:22:25 -983.020381 5.991029 BFGS: 757 16:22:26 -983.688204 5.680237 BFGS: 758 16:22:26 -984.276866 5.334923 BFGS: 759 16:22:26 -984.781570 4.959381 BFGS: 760 16:22:26 -985.223328 4.546150 BFGS: 761 16:22:26 -985.599424 4.114980 BFGS: 762 16:22:26 -985.925645 3.630477 BFGS: 763 16:22:26 -986.182537 3.151989 BFGS: 764 16:22:26 -986.385980 2.550502 BFGS: 765 16:22:26 -986.497112 2.093880 BFGS: 766 16:22:26 -986.533600 1.869442 BFGS: 767 16:22:26 -986.558217 1.892210 BFGS: 768 16:22:27 -986.595518 1.933280 BFGS: 769 16:22:27 -986.716261 2.172742 BFGS: 770 16:22:27 -986.831244 2.880575 BFGS: 771 16:22:27 -986.951375 3.704897 BFGS: 772 16:22:27 -987.080696 4.258975 BFGS: 773 16:22:27 -987.212222 4.570383 BFGS: 774 16:22:27 -987.345191 4.699743 BFGS: 775 16:22:27 -987.476770 4.704513 BFGS: 776 16:22:27 -987.606988 4.616050 BFGS: 777 16:22:28 -987.734079 4.454209 BFGS: 778 16:22:28 -987.857512 4.513068 BFGS: 779 16:22:28 -987.978219 4.775208 BFGS: 780 16:22:28 -988.094434 5.031522 BFGS: 781 16:22:28 -988.207066 5.275082 BFGS: 782 16:22:28 -988.316689 5.521691 BFGS: 783 16:22:28 -988.422407 5.757087 BFGS: 784 16:22:28 -988.523776 5.988329 BFGS: 785 16:22:28 -988.621330 6.209824 BFGS: 786 16:22:28 -988.716264 6.425911 BFGS: 787 16:22:29 -988.808135 6.636183 BFGS: 788 16:22:29 -988.896036 6.841376 BFGS: 789 16:22:29 -988.981328 7.038435 BFGS: 790 16:22:29 -989.064511 7.233731 BFGS: 791 16:22:29 -989.145533 7.422383 BFGS: 792 16:22:29 -989.223788 7.606370 BFGS: 793 16:22:29 -989.300233 7.786601 BFGS: 794 16:22:29 -989.374903 7.961597 BFGS: 795 16:22:29 -989.447760 8.132067 BFGS: 796 16:22:29 -989.518900 8.297055 BFGS: 797 16:22:29 -989.588334 8.457009 BFGS: 798 16:22:29 -989.656104 8.611199 BFGS: 799 16:22:29 -989.722215 8.759549 BFGS: 800 16:22:30 -989.786591 8.902225 BFGS: 801 16:22:30 -989.848872 9.038393 BFGS: 802 16:22:30 -989.909208 9.166010 BFGS: 803 16:22:30 -989.966731 9.284060 BFGS: 804 16:22:30 -990.022668 9.396923 BFGS: 805 16:22:30 -990.076501 9.500758 BFGS: 806 16:22:30 -990.128100 9.592155 BFGS: 807 16:22:30 -990.176433 9.667836 BFGS: 808 16:22:30 -990.220371 9.727040 BFGS: 809 16:22:30 -990.259953 9.776235 BFGS: 810 16:22:30 -990.295274 9.805893 BFGS: 811 16:22:30 -990.326057 9.807380 BFGS: 812 16:22:30 -990.349977 9.769229 BFGS: 813 16:22:30 -990.378121 9.703271 BFGS: 814 16:22:31 -990.426766 9.598920 BFGS: 815 16:22:31 -990.516432 9.475107 BFGS: 816 16:22:31 -990.673181 9.377105 BFGS: 817 16:22:31 -990.952614 9.339649 BFGS: 818 16:22:31 -991.470647 9.311371 BFGS: 819 16:22:31 -992.426725 9.117098 BFGS: 820 16:22:31 -993.784078 9.614247 BFGS: 821 16:22:31 -994.652562 11.363177 BFGS: 822 16:22:31 -995.506078 12.285504 BFGS: 823 16:22:31 -996.381932 12.772002 BFGS: 824 16:22:31 -997.290768 13.005248 BFGS: 825 16:22:32 -998.210141 13.052849 BFGS: 826 16:22:32 -999.136960 12.980446 BFGS: 827 16:22:32 -1000.059838 12.814712 BFGS: 828 16:22:32 -1000.947624 12.609304 BFGS: 829 16:22:32 -1001.793384 12.387844 BFGS: 830 16:22:32 -1002.586451 12.179621 BFGS: 831 16:22:32 -1003.325500 11.993113 BFGS: 832 16:22:32 -1004.057536 11.820926 BFGS: 833 16:22:32 -1004.788864 11.639510 BFGS: 834 16:22:32 -1005.672018 11.400804 BFGS: 835 16:22:32 -1006.581622 11.142085 BFGS: 836 16:22:33 -1007.592356 10.861754 BFGS: 837 16:22:33 -1008.612296 10.558588 BFGS: 838 16:22:33 -1009.630823 10.305104 BFGS: 839 16:22:33 -1012.178626 10.100847 BFGS: 840 16:22:33 -1013.096264 9.428350 BFGS: 841 16:22:33 -1014.098976 9.377908 BFGS: 842 16:22:33 -1015.145408 8.843557 BFGS: 843 16:22:33 -1016.210512 8.439535 BFGS: 844 16:22:33 -1017.242412 7.992876 BFGS: 845 16:22:33 -1018.282293 7.486924 BFGS: 846 16:22:34 -1019.240044 7.022682 BFGS: 847 16:22:34 -1020.200629 6.484991 BFGS: 848 16:22:34 -1021.056526 6.405351 BFGS: 849 16:22:34 -1021.876800 6.547685 BFGS: 850 16:22:34 -1022.608663 6.729506 BFGS: 851 16:22:34 -1023.315904 6.857817 BFGS: 852 16:22:34 -1023.936455 7.040992 BFGS: 853 16:22:34 -1024.549248 7.160819 BFGS: 854 16:22:34 -1025.086036 7.352998 BFGS: 855 16:22:34 -1025.620239 7.476244 BFGS: 856 16:22:35 -1026.108331 7.666837 BFGS: 857 16:22:35 -1026.595679 7.797109 BFGS: 858 16:22:35 -1027.061809 7.965929 BFGS: 859 16:22:35 -1027.516221 8.095374 BFGS: 860 16:22:35 -1027.964429 8.244894 BFGS: 861 16:22:35 -1028.399742 8.358978 BFGS: 862 16:22:35 -1028.845433 8.469580 BFGS: 863 16:22:35 -1029.270106 8.543457 BFGS: 864 16:22:35 -1029.718561 8.596725 BFGS: 865 16:22:35 -1030.137738 8.592117 BFGS: 866 16:22:35 -1030.582517 8.867871 BFGS: 867 16:22:36 -1030.993342 9.076451 BFGS: 868 16:22:36 -1031.449406 9.447270 BFGS: 869 16:22:36 -1031.821628 9.518533 BFGS: 870 16:22:36 -1032.186966 10.050564 BFGS: 871 16:22:36 -1032.462446 9.110440 BFGS: 872 16:22:36 -1032.951492 8.440316 BFGS: 873 16:22:36 -1033.201979 7.816099 BFGS: 874 16:22:36 -1033.452790 7.755683 BFGS: 875 16:22:36 -1033.860247 8.366501 BFGS: 876 16:22:36 -1034.176667 8.695845 BFGS: 877 16:22:36 -1034.652168 8.841600 BFGS: 878 16:22:36 -1035.082376 8.674762 BFGS: 879 16:22:37 -1035.512389 8.242848 BFGS: 880 16:22:37 -1035.883368 7.625378 BFGS: 881 16:22:37 -1036.208906 6.976181 BFGS: 882 16:22:37 -1036.476306 6.475435 BFGS: 883 16:22:37 -1036.695618 6.074465 BFGS: 884 16:22:37 -1036.850324 5.729029 BFGS: 885 16:22:37 -1036.930340 5.571577 BFGS: 886 16:22:37 -1036.960878 5.659418 BFGS: 887 16:22:37 -1037.005830 5.921807 BFGS: 888 16:22:37 -1037.014446 5.981530 BFGS: 889 16:22:38 -1037.026580 6.080137 BFGS: 890 16:22:38 -1037.032980 6.098959 BFGS: 891 16:22:38 -1037.039180 6.093804 BFGS: 892 16:22:38 -1037.042623 6.056317 BFGS: 893 16:22:38 -1037.044728 6.022035 BFGS: 894 16:22:38 -1037.045733 6.002170 BFGS: 895 16:22:38 -1037.046266 5.990362 BFGS: 896 16:22:38 -1037.046489 5.990122 BFGS: 897 16:22:38 -1037.046580 5.990504 BFGS: 898 16:22:38 -1037.046622 5.991319 BFGS: 899 16:22:38 -1037.046647 5.991999 BFGS: 900 16:22:38 -1037.046657 5.992233 BFGS: 901 16:22:38 -1037.046665 5.992105 BFGS: 902 16:22:39 -1037.046667 5.991987 BFGS: 903 16:22:39 -1037.046668 5.991609 BFGS: 904 16:22:39 -1037.046669 5.991581 BFGS: 905 16:22:39 -1037.046671 5.991318 BFGS: 906 16:22:39 -1037.046675 5.991134 BFGS: 907 16:22:39 -1037.046687 5.990708 BFGS: 908 16:22:39 -1037.046716 5.990157 BFGS: 909 16:22:39 -1037.046796 5.989186 BFGS: 910 16:22:39 -1037.047001 5.987715 BFGS: 911 16:22:39 -1037.047541 5.985275 BFGS: 912 16:22:39 -1037.048951 5.981407 BFGS: 913 16:22:39 -1037.052642 5.975104 BFGS: 914 16:22:39 -1037.062299 5.964996 BFGS: 915 16:22:39 -1037.087518 5.945582 BFGS: 916 16:22:40 -1037.151935 6.037175 BFGS: 917 16:22:40 -1037.322234 7.866049 BFGS: 918 16:22:40 -1037.749765 10.637803 BFGS: 919 16:22:40 -1038.659063 13.890456 BFGS: 920 16:22:40 -1040.616736 17.509389 BFGS: 921 16:22:40 -1042.987095 18.917360 BFGS: 922 16:22:40 -1045.343898 17.916863 BFGS: 923 16:22:40 -1047.499919 14.840512 BFGS: 924 16:22:40 -1048.972639 11.217872 BFGS: 925 16:22:40 -1049.988120 7.379164 BFGS: 926 16:22:40 -1050.588340 3.009067 BFGS: 927 16:22:40 -1050.714660 0.407283 BFGS: 928 16:22:41 -1050.709150 0.648275 BFGS: 929 16:22:41 -1050.726526 0.176747 BFGS: 930 16:22:41 -1050.727061 0.064966 BFGS: 931 16:22:41 -1050.727290 0.012693 BFGS: 932 16:22:41 -1050.727306 0.008088 BFGS: 933 16:22:41 -1050.727307 0.003731 BFGS: 934 16:22:41 -1050.727307 0.001873 BFGS: 935 16:22:41 -1050.727307 0.000467 BFGS: 936 16:22:41 -1050.727307 0.000184 BFGS: 937 16:22:41 -1050.727307 0.000031 BFGS: 938 16:22:41 -1050.727307 0.000007 BFGS: 939 16:22:42 -1050.727307 0.000000 BFGS: 940 16:22:42 -1050.727307 0.000000 BFGS: 941 16:22:42 -1050.727307 0.000000 BFGS: 942 16:22:42 -1050.727307 0.000000 BFGS: 943 16:22:42 -1050.727307 0.000000 BFGS: 944 16:22:42 -1050.727307 0.000000 Minimization converged after 944 steps. Maximum force component: 5.4181689189636526e-09 eV/Angstrom Maximum stress component: 2.1334152126759146e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.27107905e-01 2.87434600e-01 1.55610325e-01] [3.72892095e-01 7.12565400e-01 6.55610325e-01] [2.12565400e-01 1.27107905e-01 4.05610325e-01] [7.87434600e-01 8.72892095e-01 9.05610325e-01] [8.72892095e-01 7.87434600e-01 9.43896747e-02] [1.27107905e-01 2.12565400e-01 5.94389675e-01] [2.87434600e-01 6.27107905e-01 8.44389675e-01] [7.12565400e-01 3.72892095e-01 3.44389675e-01] [8.97534568e-02 6.70815246e-03 7.34192102e-02] [9.10246543e-01 9.93291848e-01 5.73419210e-01] [4.93291848e-01 5.89753457e-01 3.23419210e-01] [5.06708152e-01 4.10246543e-01 8.23419210e-01] [4.10246543e-01 5.06708152e-01 1.76580790e-01] [5.89753457e-01 4.93291848e-01 6.76580790e-01] [6.70815246e-03 8.97534568e-02 9.26580790e-01] [9.93291848e-01 9.10246543e-01 4.26580790e-01] [7.83879566e-01 7.84334476e-02 5.15089228e-02] [2.16120434e-01 9.21566552e-01 5.51508923e-01] [4.21566552e-01 2.83879566e-01 3.01508923e-01] [5.78433448e-01 7.16120434e-01 8.01508923e-01] [7.16120434e-01 5.78433448e-01 1.98491077e-01] [2.83879566e-01 4.21566552e-01 6.98491077e-01] [7.84334476e-02 7.83879566e-01 9.48491077e-01] [9.21566552e-01 2.16120434e-01 4.48491077e-01] [3.17115960e-01 3.17115960e-01 5.31649459e-30] [6.82884040e-01 6.82884040e-01 5.00000000e-01] [1.82884040e-01 8.17115960e-01 2.50000000e-01] [8.17115960e-01 1.82884040e-01 7.50000000e-01] [4.61143886e-01 8.16940422e-01 2.81802116e-02] [5.38856114e-01 1.83059578e-01 5.28180212e-01] [6.83059578e-01 9.61143886e-01 2.78180212e-01] [3.16940422e-01 3.88561138e-02 7.78180212e-01] [3.88561138e-02 3.16940422e-01 2.21819788e-01] [9.61143886e-01 6.83059578e-01 7.21819788e-01] [8.16940422e-01 4.61143886e-01 9.71819788e-01] [1.83059578e-01 5.38856114e-01 4.71819788e-01]] cellpar = Cell([[4.094709710618959, 6.474910794496879e-35, -2.833004781340638e-36], [-5.434332435170328e-35, 4.094709710618989, -1.167142376884982e-16], [-5.3918096564283305e-36, -1.592931104274113e-16, 7.729665122779763]]) forces = [[-3.76497863e-09 -2.20884750e-10 1.18779452e-09] [ 3.76497863e-09 2.20884750e-10 1.18779452e-09] [ 2.20884750e-10 -3.76497863e-09 1.18779452e-09] [-2.20884750e-10 3.76497863e-09 1.18779452e-09] [ 3.76497863e-09 -2.20884750e-10 -1.18779452e-09] [-3.76497863e-09 2.20884750e-10 -1.18779452e-09] [-2.20884750e-10 -3.76497863e-09 -1.18779452e-09] [ 2.20884750e-10 3.76497863e-09 -1.18779452e-09] [-2.31018270e-09 -2.31688737e-09 5.41816892e-09] [ 2.31018270e-09 2.31688737e-09 5.41816892e-09] [ 2.31688737e-09 -2.31018270e-09 5.41816892e-09] [-2.31688737e-09 2.31018270e-09 5.41816892e-09] [ 2.31018270e-09 -2.31688737e-09 -5.41816892e-09] [-2.31018270e-09 2.31688737e-09 -5.41816892e-09] [-2.31688737e-09 -2.31018270e-09 -5.41816892e-09] [ 2.31688737e-09 2.31018270e-09 -5.41816892e-09] [-6.42167655e-10 1.77190111e-09 2.11732614e-09] [ 6.42167655e-10 -1.77190111e-09 2.11732614e-09] [-1.77190111e-09 -6.42167655e-10 2.11732614e-09] [ 1.77190111e-09 6.42167655e-10 2.11732614e-09] [ 6.42167655e-10 1.77190111e-09 -2.11732614e-09] [-6.42167655e-10 -1.77190111e-09 -2.11732614e-09] [ 1.77190111e-09 -6.42167655e-10 -2.11732614e-09] [-1.77190111e-09 6.42167655e-10 -2.11732614e-09] [ 3.24600493e-10 3.24600493e-10 -9.25230402e-27] [-3.24600493e-10 -3.24600493e-10 9.25230402e-27] [-3.24600493e-10 3.24600493e-10 -9.25230402e-27] [ 3.24600493e-10 -3.24600493e-10 9.25230402e-27] [-7.12807900e-10 -1.45131910e-10 -5.40552667e-10] [ 7.12807900e-10 1.45131910e-10 -5.40552667e-10] [ 1.45131910e-10 -7.12807900e-10 -5.40552667e-10] [-1.45131910e-10 7.12807900e-10 -5.40552667e-10] [ 7.12807900e-10 -1.45131910e-10 5.40552667e-10] [-7.12807900e-10 1.45131910e-10 5.40552667e-10] [-1.45131910e-10 -7.12807900e-10 5.40552667e-10] [ 1.45131910e-10 7.12807900e-10 5.40552667e-10]] stress = [-2.13341521e-10 -2.13341521e-10 -9.02931634e-11 1.61955241e-26 7.56259875e-47 -4.09609077e-61] energy per atom = -29.186869651824694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0