element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_9_4a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1211', '1.7197282', '1.9200953', '119.7874', '0.031127296', '0.99744614', '0.74692678', '0.34507853', '0.78535409', '0.69796531', '0.021156438', '0.5721936', '0.73529443', '0.5652744', '0.91739365', '0.9765003', '0.36562971', '0.94249584', '0.78947561', '0.24063363', '0.60867634', '0.66383756'] Parameter values for parameter set 1: ['7.0204', '1.1832517', '0.78116632', '80.437', '0.79016312', '0.94571931', '0.035015111', '0.10649341', '0.98749001', '0.22650415', '0.47760492', '0.036017221', '0.87071745', '0.47399597', '0.25646486', '0.53239051', '0.4925266', '0.45078718', '0.50664205', '0.55435599', '0.077464563', '0.57920073'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.0311273 0.99744614 0.74692678] [0.34507853 0.78535409 0.69796531] [0.52115644 0.0721936 0.73529443] [0.5652744 0.91739365 0.9765003 ] [0.36562971 0.94249584 0.78947561] [0.24063363 0.60867634 0.66383756]] spacegroup = 9 cell = [[5.1211, 0, 0], [0, 8.8069, 0], [-4.8848683936092, 0, 8.5338121479863]] ========================================= Step Time Energy fmax BFGS: 0 11:56:39 -96.748014 24.1907 BFGS: 1 11:56:39 -107.263306 20.2146 BFGS: 2 11:56:39 -116.803219 19.4597 BFGS: 3 11:56:39 -126.728345 16.0142 BFGS: 4 11:56:39 -135.850995 13.0548 BFGS: 5 11:56:40 -141.897009 12.5685 BFGS: 6 11:56:40 -147.444588 7.5178 BFGS: 7 11:56:40 -151.277302 6.8020 BFGS: 8 11:56:40 -154.200686 5.1588 BFGS: 9 11:56:40 -155.951291 3.0641 BFGS: 10 11:56:40 -157.022802 2.4678 BFGS: 11 11:56:40 -157.544147 3.4562 BFGS: 12 11:56:40 -157.868518 3.8550 BFGS: 13 11:56:40 -158.194587 4.0707 BFGS: 14 11:56:41 -158.534932 4.2399 BFGS: 15 11:56:41 -158.885164 4.3795 BFGS: 16 11:56:41 -159.243838 4.5124 BFGS: 17 11:56:41 -159.606821 4.6417 BFGS: 18 11:56:41 -159.971482 4.7728 BFGS: 19 11:56:41 -160.336075 4.9112 BFGS: 20 11:56:41 -160.700835 5.0512 BFGS: 21 11:56:42 -161.066471 5.1950 BFGS: 22 11:56:42 -161.433406 5.3382 BFGS: 23 11:56:42 -161.801268 5.4806 BFGS: 24 11:56:42 -162.169854 5.6221 BFGS: 25 11:56:42 -162.539300 5.7621 BFGS: 26 11:56:42 -162.909737 5.9002 BFGS: 27 11:56:42 -163.281365 6.0369 BFGS: 28 11:56:42 -163.654609 6.1701 BFGS: 29 11:56:42 -164.029503 6.3027 BFGS: 30 11:56:42 -164.406917 6.4308 BFGS: 31 11:56:42 -164.786207 6.5596 BFGS: 32 11:56:42 -165.167688 6.6823 BFGS: 33 11:56:42 -165.551912 6.8030 BFGS: 34 11:56:42 -165.939117 6.9204 BFGS: 35 11:56:42 -166.329609 7.0358 BFGS: 36 11:56:43 -166.723923 7.1491 BFGS: 37 11:56:43 -167.122695 7.2609 BFGS: 38 11:56:43 -167.526692 7.3722 BFGS: 39 11:56:43 -167.937111 7.4820 BFGS: 40 11:56:43 -168.354490 7.5917 BFGS: 41 11:56:43 -168.779876 7.7019 BFGS: 42 11:56:43 -169.214463 7.8169 BFGS: 43 11:56:43 -169.659280 7.9295 BFGS: 44 11:56:43 -170.115943 8.0488 BFGS: 45 11:56:44 -170.585855 8.1661 BFGS: 46 11:56:44 -171.071403 8.2895 BFGS: 47 11:56:44 -171.574357 8.4164 BFGS: 48 11:56:44 -172.097127 8.5446 BFGS: 49 11:56:44 -172.643025 8.6820 BFGS: 50 11:56:44 -173.217133 8.8547 BFGS: 51 11:56:44 -173.824591 9.0021 BFGS: 52 11:56:44 -174.473338 9.1557 BFGS: 53 11:56:44 -175.174178 9.3147 BFGS: 54 11:56:44 -175.944706 9.4860 BFGS: 55 11:56:44 -176.811324 9.6712 BFGS: 56 11:56:45 -177.816141 9.8711 BFGS: 57 11:56:45 -179.020256 10.0909 BFGS: 58 11:56:45 -180.510490 10.3285 BFGS: 59 11:56:45 -182.399808 10.5879 BFGS: 60 11:56:45 -184.820052 10.8529 BFGS: 61 11:56:46 -187.867790 11.0643 BFGS: 62 11:56:46 -191.235093 10.9617 BFGS: 63 11:56:46 -193.056612 10.5752 BFGS: 64 11:56:46 -193.981940 10.4754 BFGS: 65 11:56:46 -194.807551 10.4649 BFGS: 66 11:56:46 -195.612637 10.4821 BFGS: 67 11:56:47 -196.414009 10.5107 BFGS: 68 11:56:47 -197.215537 10.5242 BFGS: 69 11:56:47 -198.012620 10.5009 BFGS: 70 11:56:47 -198.786144 10.4115 BFGS: 71 11:56:47 -199.638582 10.5839 BFGS: 72 11:56:47 -200.497544 10.9567 BFGS: 73 11:56:47 -201.368458 11.0040 BFGS: 74 11:56:47 -202.131008 10.6838 BFGS: 75 11:56:47 -203.073233 10.8989 BFGS: 76 11:56:48 -204.017646 11.0622 BFGS: 77 11:56:48 -205.034103 11.3049 BFGS: 78 11:56:48 -206.083097 11.5347 BFGS: 79 11:56:48 -207.200548 11.8147 BFGS: 80 11:56:48 -208.374119 12.1071 BFGS: 81 11:56:48 -209.625373 12.4323 BFGS: 82 11:56:48 -210.957415 12.7715 BFGS: 83 11:56:48 -212.388104 13.1353 BFGS: 84 11:56:48 -213.928289 13.5147 BFGS: 85 11:56:48 -215.594794 13.9059 BFGS: 86 11:56:49 -217.403535 14.2956 BFGS: 87 11:56:49 -219.370433 14.6630 BFGS: 88 11:56:49 -221.499150 14.9652 BFGS: 89 11:56:49 -223.725313 15.1198 BFGS: 90 11:56:49 -225.891723 14.9756 BFGS: 91 11:56:49 -227.652472 14.4394 BFGS: 92 11:56:50 -228.776224 13.6998 BFGS: 93 11:56:50 -229.570987 13.2522 BFGS: 94 11:56:50 -230.313883 13.0231 BFGS: 95 11:56:50 -231.062976 12.8919 BFGS: 96 11:56:50 -231.826976 12.7986 BFGS: 97 11:56:51 -232.606430 12.7242 BFGS: 98 11:56:51 -233.400130 12.6512 BFGS: 99 11:56:51 -234.208265 12.5810 BFGS: 100 11:56:51 -235.030080 12.4998 BFGS: 101 11:56:51 -235.867749 12.4431 BFGS: 102 11:56:51 -236.718683 12.6116 BFGS: 103 11:56:52 -237.585261 12.7863 BFGS: 104 11:56:52 -238.466085 12.9626 BFGS: 105 11:56:52 -239.356430 13.1467 BFGS: 106 11:56:52 -240.244877 13.3420 BFGS: 107 11:56:53 -241.126005 13.5416 BFGS: 108 11:56:53 -242.005675 13.7524 BFGS: 109 11:56:53 -242.880657 13.9700 BFGS: 110 11:56:53 -243.751045 14.1836 BFGS: 111 11:56:53 -244.619674 14.4020 BFGS: 112 11:56:53 -245.489898 14.6221 BFGS: 113 11:56:53 -246.364583 14.8438 BFGS: 114 11:56:53 -247.252444 15.0727 BFGS: 115 11:56:53 -248.161274 15.3016 BFGS: 116 11:56:53 -249.097749 15.5380 BFGS: 117 11:56:54 -250.076337 15.7809 BFGS: 118 11:56:54 -251.105490 16.0294 BFGS: 119 11:56:54 -252.202075 16.2879 BFGS: 120 11:56:54 -253.380835 16.5622 BFGS: 121 11:56:55 -254.663342 16.8559 BFGS: 122 11:56:55 -256.068224 17.1610 BFGS: 123 11:56:55 -257.626715 17.4970 BFGS: 124 11:56:55 -259.377432 17.8634 BFGS: 125 11:56:55 -261.346546 18.2585 BFGS: 126 11:56:55 -263.437126 18.6721 BFGS: 127 11:56:56 -265.665167 19.1103 BFGS: 128 11:56:56 -268.049765 19.5560 BFGS: 129 11:56:56 -270.613907 20.0171 BFGS: 130 11:56:56 -273.379591 20.4773 BFGS: 131 11:56:56 -276.371764 20.9269 BFGS: 132 11:56:57 -279.602648 21.3192 BFGS: 133 11:56:57 -283.045664 21.5780 BFGS: 134 11:56:57 -286.448724 21.5609 BFGS: 135 11:56:57 -289.262772 21.3525 BFGS: 136 11:56:57 -291.646385 21.1625 BFGS: 137 11:56:58 -293.784974 21.0263 BFGS: 138 11:56:58 -295.804809 20.9093 BFGS: 139 11:56:59 -297.811633 20.7919 BFGS: 140 11:56:59 -299.841021 20.6702 BFGS: 141 11:56:59 -301.902816 20.5440 BFGS: 142 11:56:59 -303.993005 20.4091 BFGS: 143 11:56:59 -306.095437 20.2440 BFGS: 144 11:57:00 -308.187831 20.0228 BFGS: 145 11:57:00 -310.208285 19.7508 BFGS: 146 11:57:00 -311.980586 19.3705 BFGS: 147 11:57:00 -313.687314 18.9977 BFGS: 148 11:57:01 -315.474142 18.5958 BFGS: 149 11:57:01 -317.293079 18.1770 BFGS: 150 11:57:01 -319.100127 17.7282 BFGS: 151 11:57:01 -320.910247 17.2469 BFGS: 152 11:57:02 -322.728853 18.0775 BFGS: 153 11:57:02 -324.504586 18.8288 BFGS: 154 11:57:02 -326.236946 19.1810 BFGS: 155 11:57:02 -327.958221 19.3235 BFGS: 156 11:57:03 -329.861430 19.9304 BFGS: 157 11:57:03 -331.843666 20.5186 BFGS: 158 11:57:03 -333.897128 21.1641 BFGS: 159 11:57:03 -335.997518 21.8815 BFGS: 160 11:57:04 -338.121954 22.6259 BFGS: 161 11:57:04 -340.229153 23.4081 BFGS: 162 11:57:04 -342.271999 24.0445 BFGS: 163 11:57:05 -344.255234 24.8515 BFGS: 164 11:57:05 -346.123972 25.7236 BFGS: 165 11:57:05 -347.927322 26.4782 BFGS: 166 11:57:05 -349.667599 27.5658 BFGS: 167 11:57:06 -351.387792 28.3720 BFGS: 168 11:57:06 -353.115362 29.2059 BFGS: 169 11:57:06 -354.869719 29.9829 BFGS: 170 11:57:06 -356.654518 30.7597 BFGS: 171 11:57:07 -358.459414 31.5415 BFGS: 172 11:57:07 -360.221479 32.3541 BFGS: 173 11:57:07 -361.946165 33.1299 BFGS: 174 11:57:08 -363.552584 33.8743 BFGS: 175 11:57:08 -365.144589 34.6137 BFGS: 176 11:57:08 -366.588158 35.0957 BFGS: 177 11:57:09 -368.141089 35.5934 BFGS: 178 11:57:09 -369.620715 35.8680 BFGS: 179 11:57:09 -371.201494 36.1341 BFGS: 180 11:57:09 -372.756054 36.2708 BFGS: 181 11:57:10 -374.390014 36.3868 BFGS: 182 11:57:10 -376.025895 36.4278 BFGS: 183 11:57:10 -377.754982 36.4507 BFGS: 184 11:57:10 -379.509636 36.3965 BFGS: 185 11:57:11 -381.262802 36.3483 BFGS: 186 11:57:11 -383.003781 36.2024 BFGS: 187 11:57:11 -384.744107 36.0921 BFGS: 188 11:57:11 -386.478698 35.8429 BFGS: 189 11:57:11 -388.231011 35.6812 BFGS: 190 11:57:12 -389.994239 35.3163 BFGS: 191 11:57:12 -391.796376 35.0811 BFGS: 192 11:57:12 -393.629337 34.6381 BFGS: 193 11:57:12 -395.527570 34.2780 BFGS: 194 11:57:12 -397.483243 33.7679 BFGS: 195 11:57:13 -399.514707 33.2723 BFGS: 196 11:57:13 -401.613651 32.6608 BFGS: 197 11:57:13 -403.790511 32.0347 BFGS: 198 11:57:13 -405.998349 31.3376 BFGS: 199 11:57:14 -408.103835 30.6857 BFGS: 200 11:57:14 -410.157825 30.0461 BFGS: 201 11:57:14 -412.156042 29.4629 BFGS: 202 11:57:14 -414.139605 28.9151 BFGS: 203 11:57:14 -416.103290 28.3851 BFGS: 204 11:57:14 -418.071127 27.8799 BFGS: 205 11:57:15 -419.995767 27.3804 BFGS: 206 11:57:15 -421.873118 26.9952 BFGS: 207 11:57:15 -423.805726 26.3902 BFGS: 208 11:57:16 -425.884150 25.5970 BFGS: 209 11:57:16 -428.055763 24.6746 BFGS: 210 11:57:16 -430.277840 23.8730 BFGS: 211 11:57:17 -432.539956 23.7764 BFGS: 212 11:57:17 -434.797912 23.3994 BFGS: 213 11:57:17 -437.127470 23.6760 BFGS: 214 11:57:18 -439.228538 25.6783 BFGS: 215 11:57:18 -441.619402 27.2742 BFGS: 216 11:57:18 -443.773315 30.2095 BFGS: 217 11:57:19 -446.330017 31.8292 BFGS: 218 11:57:19 -448.902495 34.5139 BFGS: 219 11:57:19 -451.801920 36.3660 BFGS: 220 11:57:20 -454.443823 38.5549 BFGS: 221 11:57:20 -457.060013 40.2548 BFGS: 222 11:57:20 -459.584446 42.0401 BFGS: 223 11:57:20 -462.173406 43.4313 BFGS: 224 11:57:21 -464.769435 44.9028 BFGS: 225 11:57:21 -467.522221 45.9960 BFGS: 226 11:57:21 -470.304304 47.5601 BFGS: 227 11:57:22 -473.312005 48.9168 BFGS: 228 11:57:22 -476.388283 50.3201 BFGS: 229 11:57:22 -479.792890 51.1251 BFGS: 230 11:57:23 -483.192111 51.9436 BFGS: 231 11:57:23 -486.786204 52.1339 BFGS: 232 11:57:23 -490.285346 52.3024 BFGS: 233 11:57:24 -493.669128 52.3285 BFGS: 234 11:57:24 -496.892977 52.3573 BFGS: 235 11:57:24 -500.023879 52.2494 BFGS: 236 11:57:25 -503.051694 52.1016 BFGS: 237 11:57:25 -506.027376 51.8238 BFGS: 238 11:57:25 -508.922211 51.5350 BFGS: 239 11:57:26 -511.883156 50.9157 BFGS: 240 11:57:26 -515.014198 49.9267 BFGS: 241 11:57:26 -518.496737 48.2564 BFGS: 242 11:57:26 -522.451807 45.9853 BFGS: 243 11:57:27 -527.051139 42.7607 BFGS: 244 11:57:27 -531.516515 39.6404 BFGS: 245 11:57:27 -535.951852 36.8250 BFGS: 246 11:57:28 -540.342493 34.2184 BFGS: 247 11:57:28 -544.693888 32.7625 BFGS: 248 11:57:28 -548.989153 33.2327 BFGS: 249 11:57:29 -553.212000 33.7481 BFGS: 250 11:57:29 -557.334403 34.1482 BFGS: 251 11:57:29 -561.344553 34.3467 BFGS: 252 11:57:30 -565.217198 34.1834 BFGS: 253 11:57:30 -568.963448 33.6302 BFGS: 254 11:57:31 -572.552401 32.4633 BFGS: 255 11:57:31 -576.034718 30.7591 BFGS: 256 11:57:32 -579.370341 28.1389 BFGS: 257 11:57:32 -582.735387 25.8451 BFGS: 258 11:57:33 -585.898233 23.3536 BFGS: 259 11:57:33 -589.117266 19.5656 BFGS: 260 11:57:33 -591.117664 20.3219 BFGS: 261 11:57:33 -593.716723 18.9421 BFGS: 262 11:57:34 -595.980149 19.1015 BFGS: 263 11:57:34 -598.827292 20.5124 BFGS: 264 11:57:35 -601.259167 21.3380 BFGS: 265 11:57:35 -603.499860 21.7893 BFGS: 266 11:57:35 -605.637937 21.9117 BFGS: 267 11:57:36 -607.507186 21.7610 BFGS: 268 11:57:36 -609.148203 21.3925 BFGS: 269 11:57:36 -610.634595 20.8719 BFGS: 270 11:57:37 -612.011208 20.1997 BFGS: 271 11:57:37 -613.291327 19.4165 BFGS: 272 11:57:37 -614.487115 18.5137 BFGS: 273 11:57:38 -615.592196 18.2137 BFGS: 274 11:57:38 -616.619862 18.3655 BFGS: 275 11:57:38 -617.559138 18.4915 BFGS: 276 11:57:39 -618.436843 18.4819 BFGS: 277 11:57:39 -619.241483 18.6253 BFGS: 278 11:57:39 -620.036831 18.4835 BFGS: 279 11:57:40 -620.780474 18.7009 BFGS: 280 11:57:40 -621.551601 18.5031 BFGS: 281 11:57:40 -622.309649 18.5422 BFGS: 282 11:57:40 -623.093948 18.3862 BFGS: 283 11:57:41 -623.887214 18.2655 BFGS: 284 11:57:41 -624.697676 18.0627 BFGS: 285 11:57:41 -625.516283 17.8417 BFGS: 286 11:57:42 -626.341151 17.5858 BFGS: 287 11:57:42 -627.166226 17.3112 BFGS: 288 11:57:42 -627.989454 17.0203 BFGS: 289 11:57:43 -628.805627 16.7201 BFGS: 290 11:57:43 -629.613877 16.4154 BFGS: 291 11:57:43 -630.411452 16.1081 BFGS: 292 11:57:44 -631.199082 15.8078 BFGS: 293 11:57:44 -631.975683 15.5103 BFGS: 294 11:57:45 -632.739629 15.2178 BFGS: 295 11:57:45 -633.493228 14.9289 BFGS: 296 11:57:45 -634.234924 14.6489 BFGS: 297 11:57:46 -634.965876 14.3761 BFGS: 298 11:57:46 -635.686873 14.1866 BFGS: 299 11:57:47 -636.396925 14.1457 BFGS: 300 11:57:47 -637.098119 14.1085 BFGS: 301 11:57:47 -637.793008 14.0652 BFGS: 302 11:57:48 -638.485545 14.0141 BFGS: 303 11:57:48 -639.178296 14.0943 BFGS: 304 11:57:49 -639.874852 14.1833 BFGS: 305 11:57:49 -640.584174 14.2503 BFGS: 306 11:57:49 -641.310455 14.2800 BFGS: 307 11:57:50 -642.064467 14.2482 BFGS: 308 11:57:50 -642.856753 14.1358 BFGS: 309 11:57:50 -643.705952 13.8900 BFGS: 310 11:57:51 -644.648193 13.4126 BFGS: 311 11:57:51 -645.534412 12.9183 BFGS: 312 11:57:51 -646.326068 13.2232 BFGS: 313 11:57:52 -647.081921 13.5058 BFGS: 314 11:57:52 -647.838019 13.7037 BFGS: 315 11:57:52 -648.590501 13.7549 BFGS: 316 11:57:53 -649.132361 13.7049 BFGS: 317 11:57:53 -649.594376 13.6050 BFGS: 318 11:57:53 -650.009899 13.4850 BFGS: 319 11:57:54 -650.389926 13.3562 BFGS: 320 11:57:54 -650.737676 13.2312 BFGS: 321 11:57:54 -651.056692 13.1166 BFGS: 322 11:57:55 -651.351540 13.0207 BFGS: 323 11:57:55 -651.626439 12.9482 BFGS: 324 11:57:55 -651.885546 12.9006 BFGS: 325 11:57:55 -652.133609 12.9818 BFGS: 326 11:57:55 -652.372700 13.5322 BFGS: 327 11:57:56 -652.605980 14.0562 BFGS: 328 11:57:56 -652.834861 14.5582 BFGS: 329 11:57:56 -653.059971 15.0389 BFGS: 330 11:57:56 -653.281953 15.5000 BFGS: 331 11:57:56 -653.501678 15.9447 BFGS: 332 11:57:56 -653.718331 16.3754 BFGS: 333 11:57:56 -653.931971 16.7855 BFGS: 334 11:57:56 -654.142367 17.1793 BFGS: 335 11:57:57 -654.349335 17.5545 BFGS: 336 11:57:57 -654.553013 17.9093 BFGS: 337 11:57:57 -654.752533 18.2444 BFGS: 338 11:57:58 -654.947537 18.5583 BFGS: 339 11:57:58 -655.137278 18.8496 BFGS: 340 11:57:59 -655.321034 19.1111 BFGS: 341 11:57:59 -655.498838 19.3451 BFGS: 342 11:57:59 -655.671334 19.5438 BFGS: 343 11:57:59 -655.840355 19.7081 BFGS: 344 11:58:00 -656.008678 19.8393 BFGS: 345 11:58:00 -656.178420 19.9398 BFGS: 346 11:58:00 -656.354451 20.0128 BFGS: 347 11:58:01 -656.534653 20.0626 BFGS: 348 11:58:01 -656.726637 20.0893 BFGS: 349 11:58:01 -656.926612 20.0918 BFGS: 350 11:58:02 -657.144531 20.0724 BFGS: 351 11:58:02 -657.376008 20.0303 BFGS: 352 11:58:02 -657.648399 19.9750 BFGS: 353 11:58:03 -657.935956 19.8444 BFGS: 354 11:58:03 -658.374474 19.8778 BFGS: 355 11:58:03 -658.797932 19.8497 BFGS: 356 11:58:03 -659.286549 19.7510 BFGS: 357 11:58:04 -659.858240 19.5318 BFGS: 358 11:58:04 -660.547637 19.1236 BFGS: 359 11:58:04 -661.271697 18.5824 BFGS: 360 11:58:05 -661.939881 18.0202 BFGS: 361 11:58:05 -662.574960 17.3910 BFGS: 362 11:58:05 -663.177269 16.6019 BFGS: 363 11:58:06 -663.805575 15.6690 BFGS: 364 11:58:06 -664.501010 14.5149 BFGS: 365 11:58:06 -665.293663 14.2852 BFGS: 366 11:58:07 -666.191007 15.6086 BFGS: 367 11:58:07 -667.037118 16.3304 BFGS: 368 11:58:08 -667.909104 16.8215 BFGS: 369 11:58:08 -668.722231 16.9198 BFGS: 370 11:58:08 -669.501962 16.9025 BFGS: 371 11:58:09 -670.252054 16.7054 BFGS: 372 11:58:09 -670.975558 16.4360 BFGS: 373 11:58:09 -671.691645 16.0488 BFGS: 374 11:58:10 -672.404369 15.5765 BFGS: 375 11:58:10 -673.128363 14.9878 BFGS: 376 11:58:11 -673.871761 14.3273 BFGS: 377 11:58:11 -674.648082 13.6710 BFGS: 378 11:58:11 -675.469450 12.8284 BFGS: 379 11:58:12 -676.354417 11.7820 BFGS: 380 11:58:12 -677.316779 10.7166 BFGS: 381 11:58:13 -678.367675 9.6625 BFGS: 382 11:58:13 -679.314206 8.7609 BFGS: 383 11:58:14 -680.129553 8.0365 BFGS: 384 11:58:14 -680.876179 7.5235 BFGS: 385 11:58:15 -681.587758 7.0665 BFGS: 386 11:58:15 -682.226033 7.7541 BFGS: 387 11:58:15 -682.673267 8.5914 BFGS: 388 11:58:16 -683.071670 8.5679 BFGS: 389 11:58:16 -683.494062 8.1665 BFGS: 390 11:58:17 -684.004244 7.7836 BFGS: 391 11:58:17 -684.681080 7.3327 BFGS: 392 11:58:17 -685.437753 6.3291 BFGS: 393 11:58:18 -686.023899 6.0086 BFGS: 394 11:58:18 -686.401474 5.8840 BFGS: 395 11:58:19 -686.707408 5.7759 BFGS: 396 11:58:19 -686.956366 5.6511 BFGS: 397 11:58:19 -687.162277 5.4873 BFGS: 398 11:58:20 -687.332305 5.2954 BFGS: 399 11:58:20 -687.476611 5.0508 BFGS: 400 11:58:21 -687.600791 4.7285 BFGS: 401 11:58:21 -687.716036 4.3371 BFGS: 402 11:58:21 -687.837631 4.1505 BFGS: 403 11:58:22 -687.994227 4.9598 BFGS: 404 11:58:22 -688.208487 5.4525 BFGS: 405 11:58:22 -688.454330 5.1150 BFGS: 406 11:58:23 -688.591109 3.5040 BFGS: 407 11:58:23 -688.623288 2.7467 BFGS: 408 11:58:24 -688.639181 2.4292 BFGS: 409 11:58:24 -688.648610 2.5550 BFGS: 410 11:58:24 -688.657870 2.8480 BFGS: 411 11:58:25 -688.661815 2.9545 BFGS: 412 11:58:25 -688.665250 3.1647 BFGS: 413 11:58:26 -688.666237 3.1802 BFGS: 414 11:58:26 -688.669392 3.2523 BFGS: 415 11:58:26 -688.672663 3.3251 BFGS: 416 11:58:27 -688.678164 3.3940 BFGS: 417 11:58:27 -688.686940 3.4891 BFGS: 418 11:58:28 -688.696679 3.5404 BFGS: 419 11:58:28 -688.703146 3.5346 BFGS: 420 11:58:29 -688.705321 3.4830 BFGS: 421 11:58:29 -688.705934 3.4537 BFGS: 422 11:58:29 -688.706227 3.4331 BFGS: 423 11:58:30 -688.706457 3.4197 BFGS: 424 11:58:30 -688.706673 3.4077 BFGS: 425 11:58:30 -688.707052 3.3872 BFGS: 426 11:58:31 -688.707681 3.3648 BFGS: 427 11:58:31 -688.710095 3.2775 BFGS: 428 11:58:32 -688.714492 3.1915 BFGS: 429 11:58:32 -688.734956 2.7996 BFGS: 430 11:58:32 -688.769053 2.5531 BFGS: 431 11:58:33 -688.862660 2.1558 BFGS: 432 11:58:33 -688.957397 1.3922 BFGS: 433 11:58:33 -689.024561 0.6041 BFGS: 434 11:58:33 -689.039951 0.3559 BFGS: 435 11:58:33 -689.042597 0.2146 BFGS: 436 11:58:33 -689.043276 0.1978 BFGS: 437 11:58:33 -689.043713 0.2176 BFGS: 438 11:58:33 -689.043972 0.2409 BFGS: 439 11:58:34 -689.044148 0.2802 BFGS: 440 11:58:34 -689.044209 0.2878 BFGS: 441 11:58:34 -689.044491 0.3232 BFGS: 442 11:58:34 -689.044764 0.3361 BFGS: 443 11:58:35 -689.045646 0.3353 BFGS: 444 11:58:35 -689.046754 0.2820 BFGS: 445 11:58:35 -689.047720 0.1397 BFGS: 446 11:58:36 -689.048019 0.0338 BFGS: 447 11:58:36 -689.048051 0.0188 BFGS: 448 11:58:37 -689.048052 0.0187 BFGS: 449 11:58:37 -689.048052 0.0188 BFGS: 450 11:58:38 -689.048052 0.0189 BFGS: 451 11:58:38 -689.048052 0.0189 BFGS: 452 11:58:39 -689.048053 0.0185 BFGS: 453 11:58:39 -689.048055 0.0174 BFGS: 454 11:58:39 -689.048059 0.0150 BFGS: 455 11:58:40 -689.048065 0.0127 BFGS: 456 11:58:40 -689.048069 0.0070 BFGS: 457 11:58:41 -689.048071 0.0019 BFGS: 458 11:58:41 -689.048071 0.0003 BFGS: 459 11:58:41 -689.048071 0.0000 BFGS: 460 11:58:42 -689.048071 0.0000 BFGS: 461 11:58:42 -689.048071 0.0000 BFGS: 462 11:58:43 -689.048071 0.0000 BFGS: 463 11:58:43 -689.048071 0.0000 BFGS: 464 11:58:43 -689.048071 0.0000 BFGS: 465 11:58:44 -689.048071 0.0000 BFGS: 466 11:58:44 -689.048071 0.0000 BFGS: 467 11:58:44 -689.048071 0.0000 BFGS: 468 11:58:45 -689.048071 0.0000 Minimization converged after 468 steps. Maximum force component: 6.800916011666206e-09 eV/Angstrom Maximum stress component: 5.030115458778837e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.77715797 0.95845306 0.74658312] [0.77715797 0.04154694 0.24658312] [0.27715797 0.45845306 0.74658312] [0.27715797 0.54154694 0.24658312] [0.64943411 0.90329927 0.54162878] [0.64943411 0.09670073 0.04162878] [0.14943411 0.40329927 0.54162878] [0.14943411 0.59670073 0.04162878] [0.32453842 0.19045911 0.8178897 ] [0.32453842 0.80954089 0.3178897 ] [0.82453842 0.69045911 0.8178897 ] [0.82453842 0.30954089 0.3178897 ] [0.81973426 0.83894268 0.12949963] [0.81973426 0.16105732 0.62949963] [0.31973426 0.33894268 0.12949963] [0.31973426 0.66105732 0.62949963] [0.15083734 0.04092115 0.54147016] [0.15083734 0.95907885 0.04147016] [0.65083734 0.54092115 0.54147016] [0.65083734 0.45907885 0.04147016] [0.34720068 0.82211091 0.83292998] [0.34720068 0.17788909 0.33292998] [0.84720068 0.32211091 0.83292998] [0.84720068 0.67788909 0.33292998]] cellpar = Cell([[3.2231287559668127, 3.3303979951967275e-18, -0.37067903916657774], [-3.035296140950285e-17, 4.5759287933705215, 1.1189855152765331e-17], [-4.0605808763669735, 1.4448128868803809e-18, 6.2358596231731775]]) forces = [[ 1.11735719e-09 -1.40342780e-09 1.57167465e-09] [ 1.11735719e-09 1.40342780e-09 1.57167465e-09] [ 1.11735719e-09 -1.40342780e-09 1.57167465e-09] [ 1.11735719e-09 1.40342780e-09 1.57167465e-09] [ 3.56375695e-09 -3.13875726e-09 2.44380850e-09] [ 3.56375695e-09 3.13875726e-09 2.44380850e-09] [ 3.56375695e-09 -3.13875726e-09 2.44380850e-09] [ 3.56375695e-09 3.13875726e-09 2.44380850e-09] [ 2.76052713e-09 1.07910475e-09 -4.37993349e-09] [ 2.76052713e-09 -1.07910475e-09 -4.37993349e-09] [ 2.76052713e-09 1.07910475e-09 -4.37993349e-09] [ 2.76052713e-09 -1.07910475e-09 -4.37993349e-09] [-2.38004655e-10 5.91136962e-10 4.61009713e-09] [-2.38004655e-10 -5.91136962e-10 4.61009713e-09] [-2.38004655e-10 5.91136962e-10 4.61009713e-09] [-2.38004655e-10 -5.91136962e-10 4.61009713e-09] [-4.77878835e-09 6.80091601e-09 -1.25943345e-09] [-4.77878835e-09 -6.80091601e-09 -1.25943345e-09] [-4.77878835e-09 6.80091601e-09 -1.25943345e-09] [-4.77878835e-09 -6.80091601e-09 -1.25943345e-09] [-2.42484606e-09 -8.59039440e-10 -2.98621781e-09] [-2.42484606e-09 8.59039440e-10 -2.98621781e-09] [-2.42484606e-09 -8.59039440e-10 -2.98621781e-09] [-2.42484606e-09 8.59039440e-10 -2.98621781e-09]] stress = [-5.03011546e-10 -2.55428595e-10 -8.55512717e-11 1.55674793e-27 3.99472777e-11 -1.28030760e-27] energy per atom = -28.71033630106623 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.20983688 0.94571931 0.96498489] [0.89350659 0.98749001 0.77349585] [0.52239508 0.03601722 0.12928255] [0.52600403 0.25646486 0.46760949] [0.5074734 0.45078718 0.49335795] [0.44564401 0.07746456 0.42079927]] spacegroup = 9 cell = [[7.0204, 0, 0], [0, 8.3069, 0], [0.91108441086996, 0, 5.4078903471011]] ========================================= Step Time Energy fmax BFGS: 0 11:58:49 -122.400904 27.1946 BFGS: 1 11:58:49 -134.245501 19.0924 BFGS: 2 11:58:49 -144.993401 16.4998 BFGS: 3 11:58:49 -152.122421 15.1467 BFGS: 4 11:58:49 -158.201459 13.1674 BFGS: 5 11:58:50 -163.056540 10.7158 BFGS: 6 11:58:50 -166.410447 5.9834 BFGS: 7 11:58:50 -169.051978 4.3780 BFGS: 8 11:58:50 -170.691369 3.8090 BFGS: 9 11:58:50 -171.778382 4.6642 BFGS: 10 11:58:50 -172.668383 5.2831 BFGS: 11 11:58:50 -173.514999 5.6909 BFGS: 12 11:58:50 -174.376980 6.1163 BFGS: 13 11:58:51 -175.181021 6.6052 BFGS: 14 11:58:51 -176.233136 6.9679 BFGS: 15 11:58:51 -177.549944 7.2103 BFGS: 16 11:58:51 -179.017679 7.3951 BFGS: 17 11:58:51 -180.673231 7.7653 BFGS: 18 11:58:51 -182.566029 8.2251 BFGS: 19 11:58:51 -184.762636 8.7666 BFGS: 20 11:58:51 -187.356839 9.4057 BFGS: 21 11:58:51 -190.476602 10.1398 BFGS: 22 11:58:51 -194.272249 10.9352 BFGS: 23 11:58:51 -198.790556 11.6700 BFGS: 24 11:58:51 -203.466108 11.9501 BFGS: 25 11:58:52 -206.722524 11.6009 BFGS: 26 11:58:52 -209.040600 11.3489 BFGS: 27 11:58:52 -211.291643 11.2667 BFGS: 28 11:58:52 -213.552981 11.1890 BFGS: 29 11:58:52 -216.023470 11.2191 BFGS: 30 11:58:52 -218.923252 12.6368 BFGS: 31 11:58:52 -222.314229 13.3395 BFGS: 32 11:58:52 -226.150295 12.8877 BFGS: 33 11:58:52 -230.396303 11.4120 BFGS: 34 11:58:52 -233.596128 11.1988 BFGS: 35 11:58:52 -235.740098 11.7148 BFGS: 36 11:58:52 -237.373689 12.0727 BFGS: 37 11:58:53 -238.777330 12.3029 BFGS: 38 11:58:53 -240.060772 12.4386 BFGS: 39 11:58:53 -241.273666 12.4945 BFGS: 40 11:58:53 -242.441905 12.4974 BFGS: 41 11:58:53 -243.577628 12.4565 BFGS: 42 11:58:53 -244.686217 12.3905 BFGS: 43 11:58:53 -245.775154 12.3011 BFGS: 44 11:58:53 -246.843327 12.2009 BFGS: 45 11:58:53 -247.899121 12.0800 BFGS: 46 11:58:53 -248.932852 11.9598 BFGS: 47 11:58:54 -249.959939 11.8174 BFGS: 48 11:58:54 -250.964390 11.6780 BFGS: 49 11:58:54 -251.961596 11.5222 BFGS: 50 11:58:54 -252.939451 11.3689 BFGS: 51 11:58:54 -253.906170 11.2008 BFGS: 52 11:58:54 -254.854664 11.0307 BFGS: 53 11:58:54 -255.792126 10.8520 BFGS: 54 11:58:54 -256.713170 10.6673 BFGS: 55 11:58:54 -257.623629 10.4748 BFGS: 56 11:58:55 -258.518255 10.2817 BFGS: 57 11:58:55 -259.402801 10.0860 BFGS: 58 11:58:55 -260.273153 9.8883 BFGS: 59 11:58:55 -261.135594 9.6813 BFGS: 60 11:58:55 -261.986532 9.4741 BFGS: 61 11:58:55 -262.835442 9.2611 BFGS: 62 11:58:55 -263.675119 9.0554 BFGS: 63 11:58:55 -264.516694 8.8483 BFGS: 64 11:58:55 -265.351140 8.6416 BFGS: 65 11:58:55 -266.192418 8.4374 BFGS: 66 11:58:56 -267.028301 8.2455 BFGS: 67 11:58:56 -267.868907 8.0514 BFGS: 68 11:58:56 -268.710933 7.8544 BFGS: 69 11:58:56 -269.551393 7.6510 BFGS: 70 11:58:56 -270.392079 7.4492 BFGS: 71 11:58:56 -271.232594 7.2405 BFGS: 72 11:58:56 -272.072611 7.0303 BFGS: 73 11:58:56 -272.909501 6.8187 BFGS: 74 11:58:56 -273.745353 6.6292 BFGS: 75 11:58:57 -274.577468 6.8134 BFGS: 76 11:58:57 -275.410201 6.9789 BFGS: 77 11:58:57 -276.238357 7.1981 BFGS: 78 11:58:57 -277.064698 7.3757 BFGS: 79 11:58:57 -277.882857 7.6572 BFGS: 80 11:58:57 -278.704010 7.7808 BFGS: 81 11:58:57 -279.501211 8.2662 BFGS: 82 11:58:57 -280.335613 7.4705 BFGS: 83 11:58:57 -281.151880 7.2345 BFGS: 84 11:58:58 -281.926803 7.8896 BFGS: 85 11:58:58 -282.723291 6.7526 BFGS: 86 11:58:58 -283.513861 6.4383 BFGS: 87 11:58:58 -284.288941 7.2212 BFGS: 88 11:58:58 -285.077556 11.3518 BFGS: 89 11:58:58 -285.927712 11.1074 BFGS: 90 11:58:58 -286.737714 11.2964 BFGS: 91 11:58:58 -287.564190 11.2345 BFGS: 92 11:58:59 -288.408009 11.2986 BFGS: 93 11:58:59 -289.275195 11.2564 BFGS: 94 11:58:59 -290.168021 11.3158 BFGS: 95 11:58:59 -291.088769 11.2815 BFGS: 96 11:58:59 -292.041059 11.3466 BFGS: 97 11:58:59 -293.027878 11.3127 BFGS: 98 11:58:59 -294.050118 11.3959 BFGS: 99 11:58:59 -295.113763 11.3373 BFGS: 100 11:58:59 -296.219585 11.4554 BFGS: 101 11:59:00 -297.375573 11.3324 BFGS: 102 11:59:00 -298.581361 11.6458 BFGS: 103 11:59:00 -299.725221 12.9234 BFGS: 104 11:59:00 -301.043226 12.6429 BFGS: 105 11:59:00 -302.416651 12.7008 BFGS: 106 11:59:00 -303.856405 12.5826 BFGS: 107 11:59:00 -305.364624 12.6190 BFGS: 108 11:59:00 -306.948188 12.5890 BFGS: 109 11:59:01 -308.614057 12.6538 BFGS: 110 11:59:01 -310.369034 12.6936 BFGS: 111 11:59:01 -312.225770 12.7991 BFGS: 112 11:59:01 -314.193611 12.8988 BFGS: 113 11:59:01 -316.288276 13.0336 BFGS: 114 11:59:01 -318.522667 13.1632 BFGS: 115 11:59:01 -320.914978 13.2865 BFGS: 116 11:59:02 -323.480661 13.3470 BFGS: 117 11:59:02 -326.232695 13.2966 BFGS: 118 11:59:02 -329.172311 13.0048 BFGS: 119 11:59:02 -332.327490 12.3590 BFGS: 120 11:59:02 -335.349365 11.9664 BFGS: 121 11:59:02 -337.719443 11.2897 BFGS: 122 11:59:03 -339.594766 10.7248 BFGS: 123 11:59:03 -341.260903 9.9636 BFGS: 124 11:59:03 -342.979416 9.6777 BFGS: 125 11:59:03 -344.684041 9.4611 BFGS: 126 11:59:03 -346.469567 9.2255 BFGS: 127 11:59:03 -348.272341 8.9770 BFGS: 128 11:59:03 -350.142234 8.9533 BFGS: 129 11:59:04 -352.058683 9.0027 BFGS: 130 11:59:04 -354.060115 9.1333 BFGS: 131 11:59:04 -356.118845 9.2363 BFGS: 132 11:59:04 -358.161622 9.3334 BFGS: 133 11:59:04 -360.185421 9.4135 BFGS: 134 11:59:04 -362.219672 9.7816 BFGS: 135 11:59:05 -364.240797 10.2668 BFGS: 136 11:59:05 -366.259376 10.7238 BFGS: 137 11:59:05 -368.287745 11.1421 BFGS: 138 11:59:05 -370.325992 11.5026 BFGS: 139 11:59:05 -372.364916 11.7928 BFGS: 140 11:59:06 -374.398014 12.0040 BFGS: 141 11:59:06 -376.399954 12.1458 BFGS: 142 11:59:06 -378.357700 12.2266 BFGS: 143 11:59:06 -380.261910 12.2617 BFGS: 144 11:59:07 -382.111499 12.2621 BFGS: 145 11:59:07 -383.919218 12.2321 BFGS: 146 11:59:07 -385.691580 12.1923 BFGS: 147 11:59:07 -387.448559 12.8161 BFGS: 148 11:59:07 -389.197406 14.1421 BFGS: 149 11:59:08 -390.937722 15.5054 BFGS: 150 11:59:08 -392.666797 16.8902 BFGS: 151 11:59:08 -394.382192 18.2821 BFGS: 152 11:59:08 -396.069859 19.6603 BFGS: 153 11:59:08 -397.717545 20.9905 BFGS: 154 11:59:08 -399.304976 22.2454 BFGS: 155 11:59:09 -400.819049 23.3862 BFGS: 156 11:59:09 -402.244137 24.3853 BFGS: 157 11:59:09 -403.582495 25.2217 BFGS: 158 11:59:09 -404.842809 25.8871 BFGS: 159 11:59:09 -406.053902 26.3817 BFGS: 160 11:59:10 -407.230972 26.7431 BFGS: 161 11:59:10 -408.398985 26.9902 BFGS: 162 11:59:10 -409.575846 27.1536 BFGS: 163 11:59:10 -410.764358 27.2572 BFGS: 164 11:59:10 -411.951278 27.3060 BFGS: 165 11:59:10 -413.140692 27.3460 BFGS: 166 11:59:11 -414.346736 27.3652 BFGS: 167 11:59:11 -415.570729 27.3846 BFGS: 168 11:59:11 -416.812823 27.4097 BFGS: 169 11:59:12 -418.109528 27.4391 BFGS: 170 11:59:12 -419.500949 27.4284 BFGS: 171 11:59:12 -421.040875 27.3991 BFGS: 172 11:59:12 -422.746689 27.3436 BFGS: 173 11:59:12 -424.607305 27.2807 BFGS: 174 11:59:13 -426.648375 27.2049 BFGS: 175 11:59:13 -428.865638 27.1320 BFGS: 176 11:59:13 -431.258385 27.0560 BFGS: 177 11:59:13 -433.798965 26.9579 BFGS: 178 11:59:14 -436.443345 26.8226 BFGS: 179 11:59:14 -439.131483 26.6271 BFGS: 180 11:59:14 -441.773061 26.3663 BFGS: 181 11:59:14 -444.265455 26.0746 BFGS: 182 11:59:14 -446.514018 25.8435 BFGS: 183 11:59:15 -448.624940 25.5484 BFGS: 184 11:59:15 -450.544226 25.3590 BFGS: 185 11:59:15 -452.508314 24.9090 BFGS: 186 11:59:15 -454.232258 24.8533 BFGS: 187 11:59:16 -456.110154 24.3289 BFGS: 188 11:59:16 -457.823639 24.1414 BFGS: 189 11:59:16 -459.569388 23.8013 BFGS: 190 11:59:16 -461.264619 23.6404 BFGS: 191 11:59:16 -462.957088 23.5249 BFGS: 192 11:59:17 -464.624852 23.4227 BFGS: 193 11:59:17 -466.284417 23.3178 BFGS: 194 11:59:18 -467.930874 23.2295 BFGS: 195 11:59:18 -469.574782 23.1450 BFGS: 196 11:59:18 -471.231793 23.0231 BFGS: 197 11:59:18 -472.935490 22.8625 BFGS: 198 11:59:18 -474.513466 22.7941 BFGS: 199 11:59:19 -476.141616 22.6894 BFGS: 200 11:59:19 -477.930040 22.6163 BFGS: 201 11:59:19 -479.847524 22.4681 BFGS: 202 11:59:19 -481.882797 22.3410 BFGS: 203 11:59:20 -484.020190 22.1756 BFGS: 204 11:59:20 -486.262130 22.0134 BFGS: 205 11:59:20 -488.621931 21.8246 BFGS: 206 11:59:20 -491.120593 21.6221 BFGS: 207 11:59:21 -493.783646 21.3833 BFGS: 208 11:59:21 -496.641478 21.1093 BFGS: 209 11:59:21 -499.720300 20.7959 BFGS: 210 11:59:22 -503.043102 20.4345 BFGS: 211 11:59:22 -506.634472 20.0254 BFGS: 212 11:59:22 -510.494294 19.5766 BFGS: 213 11:59:23 -514.608156 19.0884 BFGS: 214 11:59:23 -518.936318 19.5758 BFGS: 215 11:59:23 -523.390836 20.2598 BFGS: 216 11:59:23 -527.849033 20.8541 BFGS: 217 11:59:24 -532.139423 21.2957 BFGS: 218 11:59:24 -535.628552 21.3082 BFGS: 219 11:59:24 -539.360268 21.5366 BFGS: 220 11:59:24 -542.345817 21.3814 BFGS: 221 11:59:25 -545.403310 21.2776 BFGS: 222 11:59:25 -548.187495 20.9825 BFGS: 223 11:59:25 -551.025270 20.6814 BFGS: 224 11:59:25 -553.754288 20.2312 BFGS: 225 11:59:26 -556.585506 19.7453 BFGS: 226 11:59:26 -559.353430 19.1139 BFGS: 227 11:59:26 -562.276264 18.4463 BFGS: 228 11:59:27 -565.103686 19.0185 BFGS: 229 11:59:27 -568.180375 20.0794 BFGS: 230 11:59:27 -570.974245 21.8279 BFGS: 231 11:59:28 -574.171276 22.7064 BFGS: 232 11:59:28 -576.765006 24.6582 BFGS: 233 11:59:29 -579.729496 25.2073 BFGS: 234 11:59:29 -582.025930 26.6984 BFGS: 235 11:59:29 -584.369936 26.7671 BFGS: 236 11:59:29 -586.408864 27.2345 BFGS: 237 11:59:30 -588.140663 26.6631 BFGS: 238 11:59:30 -589.758888 26.2828 BFGS: 239 11:59:30 -591.214314 25.4990 BFGS: 240 11:59:31 -592.623227 24.8741 BFGS: 241 11:59:31 -593.959138 24.1008 BFGS: 242 11:59:31 -595.271766 23.4065 BFGS: 243 11:59:31 -596.544125 22.6223 BFGS: 244 11:59:32 -597.797289 21.8427 BFGS: 245 11:59:32 -599.023883 20.9796 BFGS: 246 11:59:32 -600.229787 20.1058 BFGS: 247 11:59:32 -601.424158 19.1639 BFGS: 248 11:59:33 -602.616684 18.2182 BFGS: 249 11:59:33 -603.813801 17.2654 BFGS: 250 11:59:33 -605.028859 16.3233 BFGS: 251 11:59:34 -606.269172 15.4030 BFGS: 252 11:59:34 -607.549347 14.6528 BFGS: 253 11:59:34 -608.885345 14.8276 BFGS: 254 11:59:35 -610.300606 15.1982 BFGS: 255 11:59:35 -611.825437 16.7586 BFGS: 256 11:59:35 -613.510964 18.3696 BFGS: 257 11:59:36 -615.251489 19.8430 BFGS: 258 11:59:36 -617.073936 21.0938 BFGS: 259 11:59:36 -619.043651 22.0585 BFGS: 260 11:59:37 -621.227692 22.6361 BFGS: 261 11:59:37 -623.765741 22.6979 BFGS: 262 11:59:37 -626.650579 22.1700 BFGS: 263 11:59:38 -628.975899 21.4414 BFGS: 264 11:59:38 -631.048706 21.0908 BFGS: 265 11:59:39 -633.023900 21.9573 BFGS: 266 11:59:39 -634.954492 22.6459 BFGS: 267 11:59:39 -636.861823 23.2117 BFGS: 268 11:59:40 -638.758052 23.6760 BFGS: 269 11:59:40 -640.636883 24.0649 BFGS: 270 11:59:40 -642.481562 24.3694 BFGS: 271 11:59:40 -644.279071 24.6068 BFGS: 272 11:59:41 -646.029931 24.7729 BFGS: 273 11:59:41 -647.741875 24.8784 BFGS: 274 11:59:41 -649.407258 24.9186 BFGS: 275 11:59:42 -651.032579 24.8867 BFGS: 276 11:59:42 -652.613297 24.7694 BFGS: 277 11:59:42 -654.155796 24.5776 BFGS: 278 11:59:43 -655.653751 24.2958 BFGS: 279 11:59:43 -657.113702 23.9399 BFGS: 280 11:59:43 -658.528875 23.4941 BFGS: 281 11:59:44 -659.907856 22.9825 BFGS: 282 11:59:44 -661.239809 22.3612 BFGS: 283 11:59:44 -662.541005 21.6652 BFGS: 284 11:59:45 -663.797828 20.8874 BFGS: 285 11:59:45 -665.023973 20.0427 BFGS: 286 11:59:45 -666.202268 19.1355 BFGS: 287 11:59:45 -667.353968 18.1521 BFGS: 288 11:59:46 -668.452468 17.0836 BFGS: 289 11:59:46 -669.535243 15.9816 BFGS: 290 11:59:46 -670.553728 14.7883 BFGS: 291 11:59:47 -671.531213 13.6224 BFGS: 292 11:59:47 -672.471859 12.3343 BFGS: 293 11:59:47 -673.274407 11.2434 BFGS: 294 11:59:47 -674.052784 10.0507 BFGS: 295 11:59:48 -674.727899 9.0376 BFGS: 296 11:59:48 -675.370242 8.1948 BFGS: 297 11:59:48 -675.949463 7.9853 BFGS: 298 11:59:48 -676.494056 7.8099 BFGS: 299 11:59:49 -676.997894 7.6359 BFGS: 300 11:59:49 -677.472985 7.4824 BFGS: 301 11:59:49 -677.920220 7.5039 BFGS: 302 11:59:49 -678.344077 7.6149 BFGS: 303 11:59:50 -678.748813 7.7138 BFGS: 304 11:59:50 -679.136035 7.7537 BFGS: 305 11:59:50 -679.511323 7.7968 BFGS: 306 11:59:50 -679.874501 7.7885 BFGS: 307 11:59:51 -680.231157 7.7995 BFGS: 308 11:59:51 -680.580063 7.7688 BFGS: 309 11:59:51 -680.925521 8.0711 BFGS: 310 11:59:51 -681.266980 8.3835 BFGS: 311 11:59:52 -681.606434 8.6741 BFGS: 312 11:59:52 -681.943069 8.9597 BFGS: 313 11:59:52 -682.278215 9.2286 BFGS: 314 11:59:52 -682.611597 9.4920 BFGS: 315 11:59:52 -682.943839 9.7408 BFGS: 316 11:59:53 -683.275647 9.9837 BFGS: 317 11:59:53 -683.606758 10.2183 BFGS: 318 11:59:53 -683.938568 10.4454 BFGS: 319 11:59:53 -684.271467 10.6644 BFGS: 320 11:59:53 -684.606372 10.8768 BFGS: 321 11:59:54 -684.944224 11.0823 BFGS: 322 11:59:54 -685.286301 11.2833 BFGS: 323 11:59:54 -685.634037 11.4809 BFGS: 324 11:59:55 -685.989356 11.6754 BFGS: 325 11:59:55 -686.354095 11.8711 BFGS: 326 11:59:55 -686.730813 12.0694 BFGS: 327 11:59:55 -687.122776 12.2678 BFGS: 328 11:59:56 -687.532841 12.4826 BFGS: 329 11:59:56 -687.965973 12.7125 BFGS: 330 11:59:56 -688.426125 12.9653 BFGS: 331 11:59:57 -688.916642 13.2541 BFGS: 332 11:59:57 -689.417657 13.5774 BFGS: 333 11:59:57 -689.926861 13.9567 BFGS: 334 11:59:58 -690.423347 14.3727 BFGS: 335 11:59:58 -690.882866 14.8114 BFGS: 336 11:59:58 -691.293582 15.1526 BFGS: 337 11:59:58 -691.672437 15.3289 BFGS: 338 11:59:58 -692.041000 15.2935 BFGS: 339 11:59:58 -692.432154 15.1383 BFGS: 340 11:59:59 -692.847395 14.8146 BFGS: 341 11:59:59 -693.330170 14.3957 BFGS: 342 11:59:59 -693.824358 13.6597 BFGS: 343 12:00:00 -694.341542 12.8987 BFGS: 344 12:00:00 -694.737301 12.1314 BFGS: 345 12:00:00 -695.178770 12.0041 BFGS: 346 12:00:00 -695.616140 11.7170 BFGS: 347 12:00:01 -696.120294 11.8499 BFGS: 348 12:00:01 -696.559143 11.1487 BFGS: 349 12:00:01 -697.180066 10.3379 BFGS: 350 12:00:02 -698.079713 8.5182 BFGS: 351 12:00:02 -698.975868 6.5872 BFGS: 352 12:00:02 -699.666820 6.6885 BFGS: 353 12:00:02 -700.133311 7.6084 BFGS: 354 12:00:03 -700.438260 8.7316 BFGS: 355 12:00:03 -700.576278 8.9278 BFGS: 356 12:00:03 -700.727683 8.5575 BFGS: 357 12:00:04 -700.870242 7.4618 BFGS: 358 12:00:04 -700.950901 6.8064 BFGS: 359 12:00:04 -700.996108 6.8134 BFGS: 360 12:00:05 -701.030814 6.5638 BFGS: 361 12:00:05 -701.078905 6.1243 BFGS: 362 12:00:06 -701.159526 5.4055 BFGS: 363 12:00:06 -701.293930 4.3497 BFGS: 364 12:00:06 -701.453869 4.2761 BFGS: 365 12:00:07 -701.602704 4.1860 BFGS: 366 12:00:07 -701.709721 3.5494 BFGS: 367 12:00:07 -701.803336 2.7346 BFGS: 368 12:00:08 -701.916043 2.2459 BFGS: 369 12:00:08 -702.061358 2.0160 BFGS: 370 12:00:08 -702.195651 1.7691 BFGS: 371 12:00:08 -702.272911 1.3058 BFGS: 372 12:00:09 -702.308573 1.1201 BFGS: 373 12:00:09 -702.321995 0.7116 BFGS: 374 12:00:09 -702.326288 0.4076 BFGS: 375 12:00:09 -702.328143 0.3822 BFGS: 376 12:00:10 -702.329133 0.4099 BFGS: 377 12:00:10 -702.329819 0.4167 BFGS: 378 12:00:10 -702.330301 0.3897 BFGS: 379 12:00:11 -702.330687 0.3339 BFGS: 380 12:00:11 -702.331012 0.3258 BFGS: 381 12:00:11 -702.331235 0.3147 BFGS: 382 12:00:12 -702.331342 0.2985 BFGS: 383 12:00:12 -702.331393 0.2843 BFGS: 384 12:00:12 -702.331422 0.2745 BFGS: 385 12:00:13 -702.331438 0.2697 BFGS: 386 12:00:13 -702.331511 0.2579 BFGS: 387 12:00:13 -702.331575 0.2741 BFGS: 388 12:00:14 -702.331757 0.3017 BFGS: 389 12:00:14 -702.332267 0.3453 BFGS: 390 12:00:14 -702.333470 0.4011 BFGS: 391 12:00:15 -702.336320 0.5154 BFGS: 392 12:00:15 -702.342046 0.6195 BFGS: 393 12:00:15 -702.350692 0.5914 BFGS: 394 12:00:15 -702.358098 0.4408 BFGS: 395 12:00:16 -702.361084 0.1792 BFGS: 396 12:00:16 -702.361566 0.0377 BFGS: 397 12:00:17 -702.361609 0.0132 BFGS: 398 12:00:17 -702.361617 0.0036 BFGS: 399 12:00:17 -702.361618 0.0005 BFGS: 400 12:00:17 -702.361618 0.0001 BFGS: 401 12:00:18 -702.361618 0.0000 BFGS: 402 12:00:18 -702.361618 0.0000 BFGS: 403 12:00:18 -702.361618 0.0000 BFGS: 404 12:00:19 -702.361618 0.0000 BFGS: 405 12:00:19 -702.361618 0.0000 BFGS: 406 12:00:20 -702.361618 0.0000 BFGS: 407 12:00:20 -702.361618 0.0000 Minimization converged after 407 steps. Maximum force component: 6.751139837869302e-09 eV/Angstrom Maximum stress component: 7.129303179063924e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.97924869 0.78416195 0.11356166] [0.97924869 0.21583805 0.61356166] [0.47924869 0.28416195 0.11356166] [0.47924869 0.71583805 0.61356166] [0.75164182 0.12796214 0.75834917] [0.75164182 0.87203786 0.25834917] [0.25164182 0.62796214 0.75834917] [0.25164182 0.37203786 0.25834917] [0.67997841 0.10144592 0.08664349] [0.67997841 0.89855408 0.58664349] [0.17997841 0.60144592 0.08664349] [0.17997841 0.39855408 0.58664349] [0.76886138 0.12126604 0.41072273] [0.76886138 0.87873396 0.91072273] [0.26886138 0.62126604 0.41072273] [0.26886138 0.37873396 0.91072273] [0.52953962 0.36909628 0.55792991] [0.52953962 0.63090372 0.05792991] [0.02953962 0.86909628 0.55792991] [0.02953962 0.13090372 0.05792991] [0.39559008 0.98022505 0.32232303] [0.39559008 0.01977495 0.82232303] [0.89559008 0.48022505 0.32232303] [0.89559008 0.51977495 0.82232303]] cellpar = Cell([[4.505220260007572, -5.031957774109971e-17, -1.3021705232693146], [3.9723506246813845e-17, 4.650753674593135, 3.8732629314538167e-17], [0.9342182478240997, 1.9720832151106424e-17, 3.8041817028593905]]) forces = [[ 1.02024931e-09 4.17640224e-10 -2.91681741e-09] [ 1.02024931e-09 -4.17640224e-10 -2.91681741e-09] [ 1.02024931e-09 4.17640224e-10 -2.91681741e-09] [ 1.02024931e-09 -4.17640224e-10 -2.91681741e-09] [-5.80637258e-10 -6.75113984e-09 1.77324030e-09] [-5.80637258e-10 6.75113984e-09 1.77324030e-09] [-5.80637258e-10 -6.75113984e-09 1.77324030e-09] [-5.80637258e-10 6.75113984e-09 1.77324030e-09] [ 4.25805332e-09 -2.02508480e-09 1.90609877e-09] [ 4.25805332e-09 2.02508480e-09 1.90609877e-09] [ 4.25805332e-09 -2.02508480e-09 1.90609877e-09] [ 4.25805332e-09 2.02508480e-09 1.90609877e-09] [ 5.29369616e-11 -5.10699375e-09 1.06003135e-09] [ 5.29369616e-11 5.10699375e-09 1.06003135e-09] [ 5.29369616e-11 -5.10699375e-09 1.06003135e-09] [ 5.29369616e-11 5.10699375e-09 1.06003135e-09] [-1.83848192e-09 -4.10382673e-09 1.31109714e-10] [-1.83848192e-09 4.10382673e-09 1.31109714e-10] [-1.83848192e-09 -4.10382673e-09 1.31109714e-10] [-1.83848192e-09 4.10382673e-09 1.31109714e-10] [-2.91213517e-09 -2.20093109e-09 -1.95365235e-09] [-2.91213517e-09 2.20093109e-09 -1.95365235e-09] [-2.91213517e-09 -2.20093109e-09 -1.95365235e-09] [-2.91213517e-09 2.20093109e-09 -1.95365235e-09]] stress = [-2.47461936e-10 4.91450487e-10 7.12930318e-10 -6.48499313e-28 1.57810672e-10 6.61414519e-27] energy per atom = -29.26506741229161 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1