element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_98_2cef_g Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8086', '3.9063285', '0.55799706', '0.81446766', '0.22553953', '0.73478507', '0.25137136', '0.87305647', '0.56156261'] 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. 0. 0.55799706] [0. 0. 0.81446766] [0.77446047 0.22553953 0. ] [0.73478507 0.25 0.125 ] [0.75137136 0.37305647 0.06156261]] spacegroup = 98 cell = [[5.8086, 0, 0], [0, 5.8086, 0], [0, 0, 22.6903]] ========================================= Step Time Energy fmax BFGS: 0 17:12:43 -208.311358 24.234803 BFGS: 1 17:12:44 -224.362703 23.414737 BFGS: 2 17:12:44 -236.725473 19.995892 BFGS: 3 17:12:44 -250.079212 20.577654 BFGS: 4 17:12:45 -260.971974 18.177331 BFGS: 5 17:12:46 -271.753416 17.171265 BFGS: 6 17:12:46 -281.484082 15.564007 BFGS: 7 17:12:47 -290.442028 13.963636 BFGS: 8 17:12:48 -298.593304 12.251958 BFGS: 9 17:12:49 -305.886629 10.449139 BFGS: 10 17:12:50 -312.250159 8.579285 BFGS: 11 17:12:51 -317.614028 6.684255 BFGS: 12 17:12:51 -321.532459 5.015741 BFGS: 13 17:12:52 -324.149531 3.707731 BFGS: 14 17:12:52 -325.965957 3.686194 BFGS: 15 17:12:53 -327.288148 4.127996 BFGS: 16 17:12:54 -328.310574 4.462698 BFGS: 17 17:12:54 -329.147991 4.712308 BFGS: 18 17:12:55 -329.868195 4.899075 BFGS: 19 17:12:55 -330.511573 5.036086 BFGS: 20 17:12:56 -331.102841 5.132449 BFGS: 21 17:12:57 -331.657735 5.194704 BFGS: 22 17:12:57 -332.186817 5.227739 BFGS: 23 17:12:58 -332.697642 5.235370 BFGS: 24 17:12:58 -333.196195 5.229005 BFGS: 25 17:12:59 -333.687092 5.194986 BFGS: 26 17:12:59 -334.174365 5.143411 BFGS: 27 17:13:00 -334.661507 5.076147 BFGS: 28 17:13:00 -335.151669 4.994726 BFGS: 29 17:13:00 -335.647656 4.900340 BFGS: 30 17:13:01 -336.151812 4.793819 BFGS: 31 17:13:01 -336.665660 4.675544 BFGS: 32 17:13:02 -337.188622 4.545804 BFGS: 33 17:13:02 -337.880903 4.443785 BFGS: 34 17:13:03 -338.607294 4.477536 BFGS: 35 17:13:03 -339.383844 4.597385 BFGS: 36 17:13:04 -340.223915 4.721740 BFGS: 37 17:13:04 -341.141654 4.848563 BFGS: 38 17:13:05 -342.152261 4.980861 BFGS: 39 17:13:05 -343.264371 5.113738 BFGS: 40 17:13:05 -344.479649 5.240506 BFGS: 41 17:13:06 -345.771910 5.347927 BFGS: 42 17:13:06 -347.056716 5.414926 BFGS: 43 17:13:07 -348.197025 5.423949 BFGS: 44 17:13:08 -349.102290 5.373066 BFGS: 45 17:13:08 -349.886622 5.322781 BFGS: 46 17:13:09 -350.712453 6.844085 BFGS: 47 17:13:09 -351.610874 8.226392 BFGS: 48 17:13:09 -352.567898 9.324245 BFGS: 49 17:13:09 -353.566976 10.287244 BFGS: 50 17:13:09 -354.595404 11.214408 BFGS: 51 17:13:09 -355.618936 12.215127 BFGS: 52 17:13:10 -356.642706 13.283212 BFGS: 53 17:13:10 -357.671762 14.409633 BFGS: 54 17:13:10 -358.711903 15.597086 BFGS: 55 17:13:11 -359.772118 16.844139 BFGS: 56 17:13:12 -360.865643 18.152703 BFGS: 57 17:13:13 -362.013980 19.515110 BFGS: 58 17:13:13 -363.249135 20.974775 BFGS: 59 17:13:13 -364.630117 22.536361 BFGS: 60 17:13:14 -366.255853 24.279527 BFGS: 61 17:13:14 -368.324564 26.326596 BFGS: 62 17:13:15 -371.176023 28.933626 BFGS: 63 17:13:15 -374.299295 31.638368 BFGS: 64 17:13:16 -376.208010 34.050375 BFGS: 65 17:13:16 -376.976668 31.271948 BFGS: 66 17:13:17 -377.609269 30.013859 BFGS: 67 17:13:17 -378.201876 28.567287 BFGS: 68 17:13:18 -378.751409 27.951784 BFGS: 69 17:13:18 -379.289670 27.152695 BFGS: 70 17:13:19 -379.812010 26.789577 BFGS: 71 17:13:19 -380.329625 26.360239 BFGS: 72 17:13:19 -380.842404 26.158320 BFGS: 73 17:13:20 -381.353757 25.943594 BFGS: 74 17:13:20 -381.865606 25.861584 BFGS: 75 17:13:21 -382.378601 25.796406 BFGS: 76 17:13:21 -382.894181 25.791388 BFGS: 77 17:13:22 -383.412203 25.807748 BFGS: 78 17:13:23 -383.933464 25.865044 BFGS: 79 17:13:23 -384.457050 25.933341 BFGS: 80 17:13:24 -384.978985 25.979079 BFGS: 81 17:13:24 -385.501100 26.021392 BFGS: 82 17:13:24 -386.023308 26.090697 BFGS: 83 17:13:25 -386.546177 26.152493 BFGS: 84 17:13:25 -387.069728 26.240835 BFGS: 85 17:13:25 -387.594565 26.315494 BFGS: 86 17:13:26 -388.120715 26.419885 BFGS: 87 17:13:26 -388.648918 26.501627 BFGS: 88 17:13:27 -389.179127 26.620597 BFGS: 89 17:13:27 -389.712429 26.703090 BFGS: 90 17:13:28 -390.248612 26.842370 BFGS: 91 17:13:28 -390.788951 26.917431 BFGS: 92 17:13:28 -391.333831 27.072838 BFGS: 93 17:13:29 -391.887038 27.118638 BFGS: 94 17:13:29 -392.443689 27.301172 BFGS: 95 17:13:29 -393.008278 27.306698 BFGS: 96 17:13:30 -393.577710 27.572014 BFGS: 97 17:13:30 -394.158169 27.376050 BFGS: 98 17:13:31 -394.728970 28.911980 BFGS: 99 17:13:31 -395.311991 29.656649 BFGS: 100 17:13:31 -395.921154 29.699878 BFGS: 101 17:13:32 -396.541376 29.755787 BFGS: 102 17:13:32 -397.174589 29.800270 BFGS: 103 17:13:33 -397.821250 29.843745 BFGS: 104 17:13:33 -398.482928 29.877689 BFGS: 105 17:13:33 -399.161097 29.902411 BFGS: 106 17:13:34 -399.857522 29.917369 BFGS: 107 17:13:34 -400.573886 29.926658 BFGS: 108 17:13:35 -401.311994 29.921301 BFGS: 109 17:13:36 -402.073770 29.899436 BFGS: 110 17:13:36 -402.861631 29.877653 BFGS: 111 17:13:37 -403.678383 29.832187 BFGS: 112 17:13:37 -404.525085 29.791358 BFGS: 113 17:13:37 -405.404205 29.737764 BFGS: 114 17:13:38 -406.317729 29.676647 BFGS: 115 17:13:38 -407.267514 29.608473 BFGS: 116 17:13:39 -408.255062 29.535192 BFGS: 117 17:13:39 -409.281394 29.458785 BFGS: 118 17:13:39 -410.346878 29.381630 BFGS: 119 17:13:40 -411.451068 29.306387 BFGS: 120 17:13:40 -412.593222 29.235968 BFGS: 121 17:13:40 -413.771948 29.164453 BFGS: 122 17:13:41 -414.981870 29.117230 BFGS: 123 17:13:41 -416.218556 29.074242 BFGS: 124 17:13:41 -417.476157 29.053741 BFGS: 125 17:13:41 -418.748810 29.049784 BFGS: 126 17:13:41 -420.032590 29.058647 BFGS: 127 17:13:41 -421.315381 29.079564 BFGS: 128 17:13:42 -422.588566 29.133980 BFGS: 129 17:13:42 -423.843953 29.218042 BFGS: 130 17:13:43 -425.073969 29.321175 BFGS: 131 17:13:43 -426.272807 29.442627 BFGS: 132 17:13:43 -427.436448 29.576786 BFGS: 133 17:13:44 -428.562725 29.720133 BFGS: 134 17:13:44 -429.651610 29.874273 BFGS: 135 17:13:45 -430.704089 30.020247 BFGS: 136 17:13:46 -431.723179 30.184422 BFGS: 137 17:13:46 -432.710700 30.331193 BFGS: 138 17:13:46 -433.669971 30.488332 BFGS: 139 17:13:46 -434.605672 30.640819 BFGS: 140 17:13:46 -435.520802 30.799492 BFGS: 141 17:13:46 -436.419074 30.963791 BFGS: 142 17:13:46 -437.303917 31.132509 BFGS: 143 17:13:46 -438.178547 31.309072 BFGS: 144 17:13:46 -439.045917 31.495370 BFGS: 145 17:13:46 -439.909042 31.693614 BFGS: 146 17:13:46 -440.769776 31.911844 BFGS: 147 17:13:46 -441.630434 32.138277 BFGS: 148 17:13:46 -442.492803 32.383367 BFGS: 149 17:13:46 -443.358712 32.646656 BFGS: 150 17:13:46 -444.228894 32.927646 BFGS: 151 17:13:46 -445.104265 33.227205 BFGS: 152 17:13:47 -445.985135 33.548104 BFGS: 153 17:13:47 -446.871811 33.883800 BFGS: 154 17:13:47 -447.763812 34.234323 BFGS: 155 17:13:47 -448.658459 34.596039 BFGS: 156 17:13:47 -449.557508 34.961924 BFGS: 157 17:13:47 -450.461843 35.338871 BFGS: 158 17:13:47 -451.372990 35.717036 BFGS: 159 17:13:47 -452.292065 36.095247 BFGS: 160 17:13:47 -453.220702 36.478681 BFGS: 161 17:13:47 -454.160009 36.857242 BFGS: 162 17:13:47 -455.111098 37.237225 BFGS: 163 17:13:47 -456.074847 37.597463 BFGS: 164 17:13:47 -457.052152 37.949428 BFGS: 165 17:13:47 -458.043968 38.288297 BFGS: 166 17:13:47 -459.051550 38.626839 BFGS: 167 17:13:47 -460.075441 38.932479 BFGS: 168 17:13:47 -461.116401 39.223918 BFGS: 169 17:13:47 -462.175364 39.497019 BFGS: 170 17:13:47 -463.253351 39.752008 BFGS: 171 17:13:48 -464.351885 39.998693 BFGS: 172 17:13:48 -465.472979 40.215468 BFGS: 173 17:13:48 -466.616448 40.413689 BFGS: 174 17:13:48 -467.782986 40.598362 BFGS: 175 17:13:48 -468.974371 40.764456 BFGS: 176 17:13:48 -470.192092 40.916124 BFGS: 177 17:13:48 -471.437820 41.053921 BFGS: 178 17:13:48 -472.714421 41.178816 BFGS: 179 17:13:48 -474.024293 41.293670 BFGS: 180 17:13:48 -475.348711 41.397475 BFGS: 181 17:13:48 -476.644257 41.481228 BFGS: 182 17:13:48 -477.917642 41.557750 BFGS: 183 17:13:48 -479.167859 41.610599 BFGS: 184 17:13:48 -480.398884 41.667175 BFGS: 185 17:13:48 -481.613379 41.711743 BFGS: 186 17:13:48 -482.808031 41.736172 BFGS: 187 17:13:48 -483.990930 41.769048 BFGS: 188 17:13:48 -485.162617 41.797085 BFGS: 189 17:13:48 -486.327479 41.822058 BFGS: 190 17:13:49 -487.482675 41.840441 BFGS: 191 17:13:49 -488.638919 41.859101 BFGS: 192 17:13:49 -489.784120 41.866906 BFGS: 193 17:13:49 -490.921252 41.870457 BFGS: 194 17:13:49 -492.052771 41.869722 BFGS: 195 17:13:49 -493.186136 41.874698 BFGS: 196 17:13:49 -494.310807 41.865927 BFGS: 197 17:13:49 -495.430550 41.850749 BFGS: 198 17:13:49 -496.546654 41.830217 BFGS: 199 17:13:49 -497.660475 41.804078 BFGS: 200 17:13:49 -498.779068 41.784400 BFGS: 201 17:13:49 -499.890171 41.746602 BFGS: 202 17:13:49 -500.998023 41.699178 BFGS: 203 17:13:49 -502.104038 41.643246 BFGS: 204 17:13:49 -503.218488 41.586770 BFGS: 205 17:13:49 -504.323083 41.511063 BFGS: 206 17:13:49 -505.423619 41.422926 BFGS: 207 17:13:49 -506.520551 41.323342 BFGS: 208 17:13:49 -507.613549 41.211549 BFGS: 209 17:13:49 -508.702057 41.086540 BFGS: 210 17:13:49 -509.785386 40.947318 BFGS: 211 17:13:49 -510.862732 40.792936 BFGS: 212 17:13:49 -511.933195 40.622519 BFGS: 213 17:13:50 -512.995796 40.435284 BFGS: 214 17:13:50 -514.049499 40.230562 BFGS: 215 17:13:50 -515.093333 40.007826 BFGS: 216 17:13:50 -516.131610 39.773447 BFGS: 217 17:13:50 -517.152099 39.512951 BFGS: 218 17:13:50 -518.160222 39.234562 BFGS: 219 17:13:50 -519.166907 38.947392 BFGS: 220 17:13:50 -520.147300 38.627590 BFGS: 221 17:13:50 -521.116751 38.295847 BFGS: 222 17:13:50 -522.077449 37.954237 BFGS: 223 17:13:50 -523.035599 37.603326 BFGS: 224 17:13:50 -524.062926 37.309995 BFGS: 225 17:13:50 -525.129826 37.078516 BFGS: 226 17:13:50 -526.274371 36.924977 BFGS: 227 17:13:50 -527.523231 36.782418 BFGS: 228 17:13:50 -528.833763 36.501437 BFGS: 229 17:13:50 -530.135110 36.021110 BFGS: 230 17:13:50 -531.397811 35.390619 BFGS: 231 17:13:50 -532.615919 34.676801 BFGS: 232 17:13:50 -533.792658 33.904979 BFGS: 233 17:13:50 -534.929392 33.116277 BFGS: 234 17:13:50 -536.029585 32.324915 BFGS: 235 17:13:51 -537.096462 31.540462 BFGS: 236 17:13:51 -538.132959 30.768974 BFGS: 237 17:13:51 -539.141846 30.013922 BFGS: 238 17:13:51 -540.124915 29.277221 BFGS: 239 17:13:51 -541.084876 28.558895 BFGS: 240 17:13:51 -542.019920 27.862915 BFGS: 241 17:13:51 -542.934091 27.180488 BFGS: 242 17:13:51 -543.830337 26.513786 BFGS: 243 17:13:51 -544.709141 25.864787 BFGS: 244 17:13:51 -545.571707 25.225964 BFGS: 245 17:13:51 -546.418481 24.599780 BFGS: 246 17:13:51 -547.249832 23.981170 BFGS: 247 17:13:51 -548.066007 23.370220 BFGS: 248 17:13:51 -548.867113 22.766062 BFGS: 249 17:13:51 -549.653157 22.168068 BFGS: 250 17:13:51 -550.424083 21.575847 BFGS: 251 17:13:51 -551.179783 20.989240 BFGS: 252 17:13:51 -551.920364 20.408314 BFGS: 253 17:13:51 -552.645268 19.840993 BFGS: 254 17:13:51 -553.354609 19.272712 BFGS: 255 17:13:51 -554.048393 18.712052 BFGS: 256 17:13:52 -554.727324 18.159215 BFGS: 257 17:13:52 -555.391743 17.627754 BFGS: 258 17:13:52 -556.040085 17.082317 BFGS: 259 17:13:52 -556.673740 16.557560 BFGS: 260 17:13:52 -557.291852 16.037431 BFGS: 261 17:13:52 -557.896519 15.540391 BFGS: 262 17:13:52 -558.488045 15.056956 BFGS: 263 17:13:52 -559.067262 14.591408 BFGS: 264 17:13:52 -559.635280 14.145306 BFGS: 265 17:13:52 -560.194011 13.720800 BFGS: 266 17:13:52 -560.743676 13.324779 BFGS: 267 17:13:52 -561.287834 12.950045 BFGS: 268 17:13:52 -561.826911 12.603420 BFGS: 269 17:13:52 -562.365443 12.287323 BFGS: 270 17:13:52 -562.906190 11.997677 BFGS: 271 17:13:53 -563.452254 11.756613 BFGS: 272 17:13:53 -563.965754 11.570695 BFGS: 273 17:13:53 -564.453979 11.438896 BFGS: 274 17:13:53 -564.923147 11.360279 BFGS: 275 17:13:53 -565.380055 11.332594 BFGS: 276 17:13:53 -565.829889 11.358112 BFGS: 277 17:13:53 -566.278450 11.439026 BFGS: 278 17:13:53 -566.730554 11.798825 BFGS: 279 17:13:53 -567.192432 12.230249 BFGS: 280 17:13:53 -567.669055 12.620963 BFGS: 281 17:13:54 -568.166027 12.974339 BFGS: 282 17:13:54 -568.691765 13.275673 BFGS: 283 17:13:54 -569.253688 13.654294 BFGS: 284 17:13:54 -569.860746 14.417859 BFGS: 285 17:13:54 -570.523047 15.326723 BFGS: 286 17:13:54 -571.251293 16.381618 BFGS: 287 17:13:54 -572.055351 17.567950 BFGS: 288 17:13:54 -572.942554 18.868988 BFGS: 289 17:13:54 -573.905015 20.229273 BFGS: 290 17:13:54 -574.797151 21.398462 BFGS: 291 17:13:54 -575.645894 22.418266 BFGS: 292 17:13:55 -576.467897 23.332563 BFGS: 293 17:13:55 -577.285676 24.219844 BFGS: 294 17:13:55 -578.178448 25.076083 BFGS: 295 17:13:55 -579.262401 25.894539 BFGS: 296 17:13:55 -580.351016 26.453771 BFGS: 297 17:13:55 -581.375768 26.781962 BFGS: 298 17:13:55 -582.350660 26.955908 BFGS: 299 17:13:55 -583.291225 27.028836 BFGS: 300 17:13:55 -584.213650 27.053986 BFGS: 301 17:13:55 -585.113995 27.001555 BFGS: 302 17:13:55 -585.998589 26.878451 BFGS: 303 17:13:56 -586.875630 26.704591 BFGS: 304 17:13:56 -587.749713 26.487212 BFGS: 305 17:13:56 -588.623644 26.245593 BFGS: 306 17:13:56 -589.501400 25.983341 BFGS: 307 17:13:56 -590.382910 25.716379 BFGS: 308 17:13:56 -591.266357 25.426719 BFGS: 309 17:13:56 -592.158543 25.116510 BFGS: 310 17:13:56 -593.060373 24.799628 BFGS: 311 17:13:56 -593.968569 24.475516 BFGS: 312 17:13:56 -594.888381 24.142518 BFGS: 313 17:13:57 -595.820829 23.799631 BFGS: 314 17:13:57 -596.765088 23.453950 BFGS: 315 17:13:57 -597.724691 23.099621 BFGS: 316 17:13:57 -598.697768 22.737277 BFGS: 317 17:13:57 -599.688806 22.375142 BFGS: 318 17:13:57 -600.697568 22.022173 BFGS: 319 17:13:57 -601.723545 21.681455 BFGS: 320 17:13:57 -602.765528 21.360684 BFGS: 321 17:13:57 -603.821600 21.067467 BFGS: 322 17:13:57 -604.890154 20.813036 BFGS: 323 17:13:57 -605.964651 20.603821 BFGS: 324 17:13:58 -607.035936 20.444115 BFGS: 325 17:13:58 -608.076760 20.340973 BFGS: 326 17:13:58 -609.044965 20.297547 BFGS: 327 17:13:58 -609.949661 20.303482 BFGS: 328 17:13:58 -610.800337 20.350221 BFGS: 329 17:13:58 -611.604242 20.421119 BFGS: 330 17:13:58 -612.366272 20.506885 BFGS: 331 17:13:58 -613.090018 20.597920 BFGS: 332 17:13:58 -613.777969 20.687767 BFGS: 333 17:13:58 -614.432743 20.772015 BFGS: 334 17:13:58 -615.056572 20.845729 BFGS: 335 17:13:59 -615.649461 20.913110 BFGS: 336 17:13:59 -616.215062 20.969703 BFGS: 337 17:13:59 -616.753190 21.013508 BFGS: 338 17:13:59 -617.268265 21.053510 BFGS: 339 17:13:59 -617.760285 21.078783 BFGS: 340 17:13:59 -618.230160 21.100550 BFGS: 341 17:13:59 -618.681223 21.117804 BFGS: 342 17:13:59 -619.115485 21.134492 BFGS: 343 17:13:59 -619.534804 21.149710 BFGS: 344 17:13:59 -619.940634 21.160510 BFGS: 345 17:14:00 -620.334618 21.166049 BFGS: 346 17:14:00 -620.716389 21.181149 BFGS: 347 17:14:00 -621.087545 21.191622 BFGS: 348 17:14:00 -621.448879 21.205705 BFGS: 349 17:14:00 -621.801404 21.222618 BFGS: 350 17:14:00 -622.146188 21.242231 BFGS: 351 17:14:00 -622.482723 21.260419 BFGS: 352 17:14:00 -622.812804 21.286973 BFGS: 353 17:14:00 -623.136588 21.316578 BFGS: 354 17:14:00 -623.456330 21.359274 BFGS: 355 17:14:01 -623.773371 21.409930 BFGS: 356 17:14:01 -624.088328 21.463635 BFGS: 357 17:14:01 -624.401853 21.520031 BFGS: 358 17:14:01 -624.714932 21.580023 BFGS: 359 17:14:01 -625.028879 21.644010 BFGS: 360 17:14:01 -625.344306 21.710455 BFGS: 361 17:14:01 -625.664027 21.782719 BFGS: 362 17:14:01 -625.987337 21.847722 BFGS: 363 17:14:01 -626.320711 21.928337 BFGS: 364 17:14:01 -626.661164 21.991600 BFGS: 365 17:14:02 -627.020972 22.076228 BFGS: 366 17:14:02 -627.389115 22.108692 BFGS: 367 17:14:02 -627.818916 22.273968 BFGS: 368 17:14:02 -628.244111 22.231689 BFGS: 369 17:14:02 -628.778614 22.360572 BFGS: 370 17:14:02 -629.312240 22.220746 BFGS: 371 17:14:02 -630.123636 22.495524 BFGS: 372 17:14:02 -630.870988 22.241079 BFGS: 373 17:14:02 -632.027698 21.919909 BFGS: 374 17:14:03 -633.635763 21.417190 BFGS: 375 17:14:03 -635.796162 20.385766 BFGS: 376 17:14:03 -638.245022 19.059844 BFGS: 377 17:14:03 -640.758401 17.423713 BFGS: 378 17:14:03 -643.399694 15.707947 BFGS: 379 17:14:03 -646.183437 15.503447 BFGS: 380 17:14:03 -649.448306 16.393714 BFGS: 381 17:14:03 -653.323887 17.195044 BFGS: 382 17:14:03 -656.391798 17.885722 BFGS: 383 17:14:03 -657.781351 18.155897 BFGS: 384 17:14:04 -659.247116 18.450994 BFGS: 385 17:14:04 -660.747083 18.718378 BFGS: 386 17:14:04 -662.272441 18.976552 BFGS: 387 17:14:04 -663.815950 19.219055 BFGS: 388 17:14:04 -665.373537 19.454015 BFGS: 389 17:14:04 -666.942511 19.681765 BFGS: 390 17:14:04 -668.519582 19.900766 BFGS: 391 17:14:04 -670.103614 20.109711 BFGS: 392 17:14:04 -671.692648 20.308683 BFGS: 393 17:14:05 -673.286569 20.502711 BFGS: 394 17:14:05 -674.882582 20.685751 BFGS: 395 17:14:05 -676.480653 20.859730 BFGS: 396 17:14:05 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21.709191 BFGS: 715 17:14:52 -993.955834 21.507179 BFGS: 716 17:14:52 -994.137959 21.295313 BFGS: 717 17:14:52 -994.323109 21.070664 BFGS: 718 17:14:52 -994.513652 20.830883 BFGS: 719 17:14:52 -994.712522 20.573991 BFGS: 720 17:14:52 -994.922307 20.300170 BFGS: 721 17:14:52 -995.147431 20.008094 BFGS: 722 17:14:53 -995.390810 19.690544 BFGS: 723 17:14:53 -995.658440 19.353429 BFGS: 724 17:14:53 -995.955174 18.985117 BFGS: 725 17:14:53 -996.288193 18.586314 BFGS: 726 17:14:53 -996.663140 18.147127 BFGS: 727 17:14:53 -997.092270 17.667462 BFGS: 728 17:14:53 -997.586430 17.135288 BFGS: 729 17:14:53 -998.161580 16.537631 BFGS: 730 17:14:53 -998.839955 15.856623 BFGS: 731 17:14:53 -999.655571 15.067970 BFGS: 732 17:14:53 -1000.660274 15.058697 BFGS: 733 17:14:53 -1001.952071 15.512220 BFGS: 734 17:14:54 -1003.730000 16.011954 BFGS: 735 17:14:54 -1006.661901 16.676096 BFGS: 736 17:14:54 -1011.103226 17.211773 BFGS: 737 17:14:54 -1011.984621 16.771019 BFGS: 738 17:14:54 -1012.689031 16.391550 BFGS: 739 17:14:54 -1013.326647 16.021579 BFGS: 740 17:14:54 -1013.923650 15.675135 BFGS: 741 17:14:54 -1014.491788 15.336204 BFGS: 742 17:14:54 -1015.036087 15.007880 BFGS: 743 17:14:54 -1015.559642 14.682139 BFGS: 744 17:14:54 -1016.063744 14.360800 BFGS: 745 17:14:54 -1016.549566 14.043947 BFGS: 746 17:14:55 -1017.016373 13.725688 BFGS: 747 17:14:55 -1017.465628 13.403916 BFGS: 748 17:14:55 -1017.896513 13.083674 BFGS: 749 17:14:55 -1018.309067 12.759958 BFGS: 750 17:14:55 -1018.702940 12.436558 BFGS: 751 17:14:55 -1019.078633 12.109924 BFGS: 752 17:14:55 -1019.434491 11.789741 BFGS: 753 17:14:55 -1019.771784 11.457024 BFGS: 754 17:14:55 -1020.089411 11.130874 BFGS: 755 17:14:55 -1020.387000 10.796607 BFGS: 756 17:14:55 -1020.664869 10.468781 BFGS: 757 17:14:55 -1020.922938 10.127649 BFGS: 758 17:14:55 -1021.160037 9.792988 BFGS: 759 17:14:56 -1021.376374 9.449562 BFGS: 760 17:14:56 -1021.571580 9.112313 BFGS: 761 17:14:56 -1021.745606 8.765238 BFGS: 762 17:14:56 -1021.898127 8.425759 BFGS: 763 17:14:56 -1022.029096 8.073961 BFGS: 764 17:14:56 -1022.138246 7.733185 BFGS: 765 17:14:56 -1022.225795 7.373730 BFGS: 766 17:14:56 -1022.291586 7.039554 BFGS: 767 17:14:56 -1022.336239 6.664898 BFGS: 768 17:14:56 -1022.359920 6.349430 BFGS: 769 17:14:56 -1022.365984 6.067637 BFGS: 770 17:14:56 -1022.368495 6.031392 BFGS: 771 17:14:57 -1022.369046 6.006224 BFGS: 772 17:14:57 -1022.369498 5.981144 BFGS: 773 17:14:57 -1022.369979 5.951853 BFGS: 774 17:14:57 -1022.370255 5.939518 BFGS: 775 17:14:57 -1022.370393 5.940688 BFGS: 776 17:14:57 -1022.370464 5.946129 BFGS: 777 17:14:57 -1022.370504 5.955356 BFGS: 778 17:14:57 -1022.370521 5.955196 BFGS: 779 17:14:57 -1022.370554 5.954450 BFGS: 780 17:14:57 -1022.370560 5.954531 BFGS: 781 17:14:57 -1022.370596 5.954493 BFGS: 782 17:14:57 -1022.370658 5.954136 BFGS: 783 17:14:57 -1022.370847 5.953109 BFGS: 784 17:14:58 -1022.371315 5.951213 BFGS: 785 17:14:58 -1022.372565 5.943280 BFGS: 786 17:14:58 -1022.375608 5.938318 BFGS: 787 17:14:58 -1022.384640 5.925917 BFGS: 788 17:14:58 -1022.407047 5.895031 BFGS: 789 17:14:58 -1022.466272 6.570234 BFGS: 790 17:14:58 -1022.619031 9.693272 BFGS: 791 17:14:58 -1023.002782 14.374870 BFGS: 792 17:14:58 -1023.374681 16.454964 BFGS: 793 17:14:58 -1023.755979 17.389356 BFGS: 794 17:14:58 -1024.144281 17.723073 BFGS: 795 17:14:58 -1024.533014 17.680990 BFGS: 796 17:14:59 -1024.927000 17.383803 BFGS: 797 17:14:59 -1025.312693 16.904373 BFGS: 798 17:14:59 -1025.693338 16.284725 BFGS: 799 17:14:59 -1026.059936 15.573152 BFGS: 800 17:14:59 -1026.413963 14.794041 BFGS: 801 17:14:59 -1026.743190 13.982811 BFGS: 802 17:14:59 -1027.062134 13.109986 BFGS: 803 17:14:59 -1027.362993 12.200211 BFGS: 804 17:14:59 -1027.643938 11.265287 BFGS: 805 17:14:59 -1027.903998 10.311717 BFGS: 806 17:14:59 -1028.142507 9.343644 BFGS: 807 17:14:59 -1028.358932 8.363945 BFGS: 808 17:15:00 -1028.552801 7.374660 BFGS: 809 17:15:00 -1028.723668 6.377233 BFGS: 810 17:15:00 -1028.871119 5.380882 BFGS: 811 17:15:00 -1028.995781 4.366069 BFGS: 812 17:15:00 -1029.095099 3.344514 BFGS: 813 17:15:00 -1029.169244 2.318131 BFGS: 814 17:15:00 -1029.217726 1.284906 BFGS: 815 17:15:00 -1029.239702 0.236614 BFGS: 816 17:15:00 -1029.240987 0.049826 BFGS: 817 17:15:00 -1029.241016 0.049347 BFGS: 818 17:15:00 -1029.241028 0.033991 BFGS: 819 17:15:00 -1029.241033 0.016677 BFGS: 820 17:15:01 -1029.241034 0.000738 BFGS: 821 17:15:01 -1029.241034 0.000340 BFGS: 822 17:15:01 -1029.241034 0.000054 BFGS: 823 17:15:01 -1029.241034 0.000022 BFGS: 824 17:15:01 -1029.241034 0.000002 BFGS: 825 17:15:01 -1029.241034 0.000001 BFGS: 826 17:15:01 -1029.241034 0.000000 BFGS: 827 17:15:01 -1029.241034 0.000000 BFGS: 828 17:15:01 -1029.241034 0.000000 BFGS: 829 17:15:01 -1029.241034 0.000000 Minimization converged after 829 steps. Maximum force component: 7.333920125933612e-09 eV/Angstrom Maximum stress component: 1.5943668658085603e-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 = [[8.68638351e-31 2.74811784e-31 5.23586103e-01] [5.00000000e-01 5.00000000e-01 2.35861033e-02] [7.29373128e-31 5.00000000e-01 7.73586103e-01] [5.00000000e-01 3.43514730e-31 2.73586103e-01] [5.00000000e-01 0.00000000e+00 2.26413897e-01] [0.00000000e+00 5.00000000e-01 7.26413897e-01] [5.00000000e-01 5.00000000e-01 9.76413897e-01] [0.00000000e+00 0.00000000e+00 4.76413897e-01] [4.25259259e-31 2.88552373e-30 8.74753705e-01] [5.00000000e-01 5.00000000e-01 3.74753705e-01] [2.25910439e-31 5.00000000e-01 1.24753705e-01] [5.00000000e-01 1.64887070e-30 6.24753705e-01] [5.00000000e-01 0.00000000e+00 8.75246295e-01] [4.14516755e-31 5.00000000e-01 3.75246295e-01] [5.00000000e-01 5.00000000e-01 6.25246295e-01] [7.81398263e-31 0.00000000e+00 1.25246295e-01] [7.93149342e-01 2.06850658e-01 2.94025436e-31] [7.06850658e-01 2.93149342e-01 5.00000000e-01] [7.93149342e-01 2.93149342e-01 2.50000000e-01] [7.06850658e-01 2.06850658e-01 7.50000000e-01] [2.93149342e-01 7.06850658e-01 5.00000000e-01] [2.06850658e-01 7.93149342e-01 4.40332492e-31] [2.93149342e-01 7.93149342e-01 7.50000000e-01] [2.06850658e-01 7.06850658e-01 2.50000000e-01] [3.80945008e-01 2.50000000e-01 1.25000000e-01] [1.19054992e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 8.80945008e-01 3.75000000e-01] [7.50000000e-01 6.19054992e-01 8.75000000e-01] [8.80945008e-01 7.50000000e-01 6.25000000e-01] [6.19054992e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 3.80945008e-01 8.75000000e-01] [2.50000000e-01 1.19054992e-01 3.75000000e-01] [7.51278287e-01 2.45924041e-01 7.32975692e-02] [7.48721713e-01 2.54075959e-01 5.73297569e-01] [7.54075959e-01 2.51278287e-01 3.23297569e-01] [7.45924041e-01 2.48721713e-01 8.23297569e-01] [7.48721713e-01 2.45924041e-01 6.76702431e-01] [7.51278287e-01 2.54075959e-01 1.76702431e-01] [7.45924041e-01 2.51278287e-01 4.26702431e-01] [7.54075959e-01 2.48721713e-01 9.26702431e-01] [2.51278287e-01 7.45924041e-01 5.73297569e-01] [2.48721713e-01 7.54075959e-01 7.32975692e-02] [2.54075959e-01 7.51278287e-01 8.23297569e-01] [2.45924041e-01 7.48721713e-01 3.23297569e-01] [2.48721713e-01 7.45924041e-01 1.76702431e-01] [2.51278287e-01 7.54075959e-01 6.76702431e-01] [2.45924041e-01 7.51278287e-01 9.26702431e-01] [2.54075959e-01 7.48721713e-01 4.26702431e-01]] cellpar = Cell([[2.8705497793338504, 1.7513965871461154e-35, -4.357958021353121e-32], [-8.62232405356087e-36, 2.870549779333742, 3.9054540244347565e-16], [-3.6666956411569284e-31, 2.639441800352133e-15, 26.200861707638033]]) forces = [[ 2.71735740e-29 -7.38791758e-25 -7.33392013e-09] [-1.81157160e-29 -7.38827990e-25 -7.33392013e-09] [ 9.05785799e-30 -7.38809874e-25 -7.33392013e-09] [ 9.05785799e-30 -7.38791758e-25 -7.33392013e-09] [-1.69834837e-29 7.38805345e-25 7.33392013e-09] [-1.02634994e-40 7.38809874e-25 7.33392013e-09] [-1.02634994e-40 7.38846106e-25 7.33392013e-09] [ 1.35867870e-29 7.38809874e-25 7.33392013e-09] [-6.34050059e-29 -1.83847380e-25 -1.82472211e-09] [-1.81157160e-29 -1.83838322e-25 -1.82472211e-09] [ 2.55361853e-41 -1.83849644e-25 -1.82472211e-09] [ 2.26446450e-29 -1.83874554e-25 -1.82472211e-09] [-3.62314320e-29 1.83802091e-25 1.82472211e-09] [-5.88760769e-29 1.83842851e-25 1.82472211e-09] [ 1.81157160e-29 1.83874554e-25 1.82472211e-09] [-5.37810318e-29 1.83802091e-25 1.82472211e-09] [-2.40298751e-09 2.40298751e-09 3.26932399e-25] [ 2.40298751e-09 -2.40298751e-09 -3.26911730e-25] [-2.40298751e-09 -2.40298751e-09 -3.27020241e-25] [ 2.40298751e-09 2.40298751e-09 3.26880726e-25] [-2.40298751e-09 2.40298751e-09 3.26973736e-25] [ 2.40298751e-09 -2.40298751e-09 -3.26891061e-25] [-2.40298751e-09 -2.40298751e-09 -3.26978903e-25] [ 2.40298751e-09 2.40298751e-09 3.26965985e-25] [ 1.28957306e-09 -1.35867870e-29 8.26753419e-29] [-1.28957306e-09 -1.62156109e-45 6.20065065e-29] [-9.05785799e-30 1.28957306e-09 1.75449607e-25] [ 9.05785799e-30 -1.28957306e-09 -1.75403102e-25] [ 1.28957306e-09 4.52892899e-30 8.26753419e-29] [-1.28957306e-09 4.60591361e-46 8.26753419e-29] [-2.26446450e-30 1.28957306e-09 1.75543666e-25] [ 1.35867870e-29 -1.28957306e-09 -1.75118905e-25] [-4.22927005e-09 7.62782650e-10 -1.71852649e-09] [ 4.22927005e-09 -7.62782650e-10 -1.71852649e-09] [-7.62782650e-10 -4.22927005e-09 -1.71852649e-09] [ 7.62782650e-10 4.22927005e-09 -1.71852649e-09] [ 4.22927005e-09 7.62782650e-10 1.71852649e-09] [-4.22927005e-09 -7.62782650e-10 1.71852649e-09] [ 7.62782650e-10 -4.22927005e-09 1.71852649e-09] [-7.62782650e-10 4.22927005e-09 1.71852649e-09] [-4.22927005e-09 7.62782650e-10 -1.71852649e-09] [ 4.22927005e-09 -7.62782650e-10 -1.71852649e-09] [-7.62782650e-10 -4.22927005e-09 -1.71852649e-09] [ 7.62782650e-10 4.22927005e-09 -1.71852649e-09] [ 4.22927005e-09 7.62782650e-10 1.71852649e-09] [-4.22927005e-09 -7.62782650e-10 1.71852649e-09] [ 7.62782650e-10 -4.22927005e-09 1.71852649e-09] [-7.62782650e-10 4.22927005e-09 1.71852649e-09]] stress = [ 1.59436687e-10 1.59436687e-10 3.62064441e-11 5.16647644e-27 -3.99817438e-41 -4.05157140e-56] energy per atom = -21.442521538382493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0