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 13:55:01 -208.311358 24.234803 BFGS: 1 13:55:01 -224.362703 23.414737 BFGS: 2 13:55:01 -236.725473 19.995892 BFGS: 3 13:55:01 -250.079212 20.577654 BFGS: 4 13:55:01 -260.971974 18.177331 BFGS: 5 13:55:01 -271.753416 17.171265 BFGS: 6 13:55:01 -281.484082 15.564007 BFGS: 7 13:55:01 -290.442028 13.963636 BFGS: 8 13:55:01 -298.593304 12.251958 BFGS: 9 13:55:02 -305.886629 10.449139 BFGS: 10 13:55:02 -312.250159 8.579285 BFGS: 11 13:55:02 -317.614028 6.684255 BFGS: 12 13:55:02 -321.532459 5.015741 BFGS: 13 13:55:02 -324.149531 3.707731 BFGS: 14 13:55:02 -325.965957 3.686194 BFGS: 15 13:55:02 -327.288148 4.127996 BFGS: 16 13:55:02 -328.310574 4.462698 BFGS: 17 13:55:02 -329.147991 4.712308 BFGS: 18 13:55:02 -329.868195 4.899075 BFGS: 19 13:55:02 -330.511573 5.036086 BFGS: 20 13:55:02 -331.102841 5.132449 BFGS: 21 13:55:02 -331.657735 5.194704 BFGS: 22 13:55:02 -332.186817 5.227739 BFGS: 23 13:55:02 -332.697642 5.235370 BFGS: 24 13:55:02 -333.196195 5.229005 BFGS: 25 13:55:02 -333.687092 5.194986 BFGS: 26 13:55:02 -334.174365 5.143411 BFGS: 27 13:55:02 -334.661507 5.076147 BFGS: 28 13:55:02 -335.151669 4.994726 BFGS: 29 13:55:02 -335.647656 4.900340 BFGS: 30 13:55:02 -336.151812 4.793819 BFGS: 31 13:55:02 -336.665660 4.675544 BFGS: 32 13:55:02 -337.188622 4.545804 BFGS: 33 13:55:02 -337.880903 4.443785 BFGS: 34 13:55:02 -338.607294 4.477536 BFGS: 35 13:55:02 -339.383844 4.597385 BFGS: 36 13:55:02 -340.223915 4.721740 BFGS: 37 13:55:02 -341.141654 4.848563 BFGS: 38 13:55:03 -342.152261 4.980861 BFGS: 39 13:55:03 -343.264371 5.113738 BFGS: 40 13:55:03 -344.479649 5.240506 BFGS: 41 13:55:03 -345.771910 5.347927 BFGS: 42 13:55:03 -347.056716 5.414926 BFGS: 43 13:55:03 -348.197025 5.423949 BFGS: 44 13:55:03 -349.102290 5.373066 BFGS: 45 13:55:03 -349.886622 5.322781 BFGS: 46 13:55:03 -350.712453 6.844085 BFGS: 47 13:55:03 -351.610874 8.226392 BFGS: 48 13:55:03 -352.567898 9.324245 BFGS: 49 13:55:03 -353.566976 10.287244 BFGS: 50 13:55:03 -354.595404 11.214408 BFGS: 51 13:55:03 -355.618936 12.215127 BFGS: 52 13:55:03 -356.642706 13.283212 BFGS: 53 13:55:03 -357.671762 14.409633 BFGS: 54 13:55:03 -358.711903 15.597086 BFGS: 55 13:55:03 -359.772118 16.844139 BFGS: 56 13:55:03 -360.865643 18.152703 BFGS: 57 13:55:03 -362.013980 19.515110 BFGS: 58 13:55:03 -363.249135 20.974775 BFGS: 59 13:55:03 -364.630117 22.536361 BFGS: 60 13:55:03 -366.255853 24.279527 BFGS: 61 13:55:03 -368.324564 26.326596 BFGS: 62 13:55:03 -371.176023 28.933626 BFGS: 63 13:55:03 -374.299295 31.638368 BFGS: 64 13:55:04 -376.208010 34.050375 BFGS: 65 13:55:04 -376.976668 31.271948 BFGS: 66 13:55:04 -377.609269 30.013859 BFGS: 67 13:55:04 -378.201876 28.567287 BFGS: 68 13:55:04 -378.751409 27.951784 BFGS: 69 13:55:04 -379.289670 27.152695 BFGS: 70 13:55:04 -379.812010 26.789577 BFGS: 71 13:55:04 -380.329625 26.360239 BFGS: 72 13:55:04 -380.842404 26.158320 BFGS: 73 13:55:04 -381.353757 25.943594 BFGS: 74 13:55:04 -381.865606 25.861584 BFGS: 75 13:55:04 -382.378601 25.796406 BFGS: 76 13:55:04 -382.894181 25.791388 BFGS: 77 13:55:04 -383.412203 25.807748 BFGS: 78 13:55:04 -383.933464 25.865044 BFGS: 79 13:55:04 -384.457050 25.933341 BFGS: 80 13:55:04 -384.978985 25.979079 BFGS: 81 13:55:04 -385.501100 26.021392 BFGS: 82 13:55:04 -386.023308 26.090697 BFGS: 83 13:55:04 -386.546177 26.152493 BFGS: 84 13:55:04 -387.069728 26.240835 BFGS: 85 13:55:04 -387.594565 26.315493 BFGS: 86 13:55:04 -388.120715 26.419885 BFGS: 87 13:55:04 -388.648918 26.501627 BFGS: 88 13:55:04 -389.179127 26.620597 BFGS: 89 13:55:04 -389.712429 26.703090 BFGS: 90 13:55:05 -390.248612 26.842370 BFGS: 91 13:55:05 -390.788951 26.917431 BFGS: 92 13:55:05 -391.333831 27.072838 BFGS: 93 13:55:05 -391.887038 27.118638 BFGS: 94 13:55:05 -392.443689 27.301172 BFGS: 95 13:55:05 -393.008278 27.306698 BFGS: 96 13:55:05 -393.577710 27.572014 BFGS: 97 13:55:05 -394.158169 27.376049 BFGS: 98 13:55:05 -394.728969 28.911996 BFGS: 99 13:55:05 -395.311990 29.656662 BFGS: 100 13:55:05 -395.921154 29.699887 BFGS: 101 13:55:05 -396.541376 29.755796 BFGS: 102 13:55:05 -397.174589 29.800279 BFGS: 103 13:55:05 -397.821250 29.843754 BFGS: 104 13:55:05 -398.482928 29.877698 BFGS: 105 13:55:05 -399.161098 29.902419 BFGS: 106 13:55:05 -399.857522 29.917378 BFGS: 107 13:55:05 -400.573886 29.926667 BFGS: 108 13:55:06 -401.311994 29.921310 BFGS: 109 13:55:06 -402.073771 29.899445 BFGS: 110 13:55:06 -402.861632 29.877662 BFGS: 111 13:55:06 -403.678384 29.832195 BFGS: 112 13:55:06 -404.525087 29.791366 BFGS: 113 13:55:06 -405.404206 29.737773 BFGS: 114 13:55:06 -406.317731 29.676655 BFGS: 115 13:55:06 -407.267516 29.608482 BFGS: 116 13:55:06 -408.255065 29.535200 BFGS: 117 13:55:06 -409.281396 29.458794 BFGS: 118 13:55:06 -410.346880 29.381639 BFGS: 119 13:55:07 -411.451071 29.306396 BFGS: 120 13:55:07 -412.593226 29.235977 BFGS: 121 13:55:07 -413.771951 29.164462 BFGS: 122 13:55:07 -414.981874 29.117240 BFGS: 123 13:55:07 -416.218560 29.074251 BFGS: 124 13:55:07 -417.476162 29.053751 BFGS: 125 13:55:07 -418.748815 29.049794 BFGS: 126 13:55:07 -420.032595 29.058658 BFGS: 127 13:55:07 -421.315386 29.079574 BFGS: 128 13:55:07 -422.588572 29.133991 BFGS: 129 13:55:07 -423.843959 29.218052 BFGS: 130 13:55:08 -425.073976 29.321184 BFGS: 131 13:55:08 -426.272814 29.442636 BFGS: 132 13:55:08 -427.436456 29.576793 BFGS: 133 13:55:08 -428.562734 29.720140 BFGS: 134 13:55:08 -429.651620 29.874279 BFGS: 135 13:55:08 -430.704100 30.020251 BFGS: 136 13:55:08 -431.723191 30.184424 BFGS: 137 13:55:08 -432.710713 30.331194 BFGS: 138 13:55:08 -433.669986 30.488331 BFGS: 139 13:55:08 -434.605688 30.640817 BFGS: 140 13:55:08 -435.520819 30.799488 BFGS: 141 13:55:08 -436.419094 30.963786 BFGS: 142 13:55:08 -437.303938 31.132502 BFGS: 143 13:55:08 -438.178569 31.309064 BFGS: 144 13:55:08 -439.045941 31.495361 BFGS: 145 13:55:08 -439.909068 31.693603 BFGS: 146 13:55:08 -440.769804 31.911833 BFGS: 147 13:55:08 -441.630464 32.138265 BFGS: 148 13:55:09 -442.492835 32.383353 BFGS: 149 13:55:09 -443.358746 32.646641 BFGS: 150 13:55:09 -444.228929 32.927629 BFGS: 151 13:55:09 -445.104302 33.227188 BFGS: 152 13:55:09 -445.985174 33.548085 BFGS: 153 13:55:09 -446.871852 33.883780 BFGS: 154 13:55:09 -447.763855 34.234302 BFGS: 155 13:55:09 -448.658503 34.596017 BFGS: 156 13:55:09 -449.557554 34.961899 BFGS: 157 13:55:09 -450.461890 35.338845 BFGS: 158 13:55:09 -451.373038 35.717008 BFGS: 159 13:55:09 -452.292113 36.095217 BFGS: 160 13:55:09 -453.220750 36.478648 BFGS: 161 13:55:09 -454.160056 36.857207 BFGS: 162 13:55:09 -455.111144 37.237188 BFGS: 163 13:55:09 -456.074891 37.597425 BFGS: 164 13:55:09 -457.052193 37.949388 BFGS: 165 13:55:09 -458.044006 38.288257 BFGS: 166 13:55:09 -459.051584 38.626798 BFGS: 167 13:55:09 -460.075469 38.932438 BFGS: 168 13:55:09 -461.116424 39.223878 BFGS: 169 13:55:09 -462.175381 39.496981 BFGS: 170 13:55:09 -463.253360 39.751972 BFGS: 171 13:55:09 -464.351886 39.998661 BFGS: 172 13:55:09 -465.472971 40.215439 BFGS: 173 13:55:09 -466.616430 40.413665 BFGS: 174 13:55:10 -467.782957 40.598343 BFGS: 175 13:55:10 -468.974331 40.764443 BFGS: 176 13:55:10 -470.192039 40.916117 BFGS: 177 13:55:10 -471.437754 41.053921 BFGS: 178 13:55:10 -472.714341 41.178823 BFGS: 179 13:55:10 -474.024198 41.293684 BFGS: 180 13:55:10 -475.348624 41.397499 BFGS: 181 13:55:10 -476.644177 41.481260 BFGS: 182 13:55:10 -477.917570 41.557791 BFGS: 183 13:55:10 -479.167794 41.610648 BFGS: 184 13:55:10 -480.398826 41.667231 BFGS: 185 13:55:10 -481.613327 41.711806 BFGS: 186 13:55:10 -482.807986 41.736241 BFGS: 187 13:55:10 -483.990891 41.769123 BFGS: 188 13:55:10 -485.162584 41.797166 BFGS: 189 13:55:10 -486.327451 41.822144 BFGS: 190 13:55:10 -487.482652 41.840531 BFGS: 191 13:55:10 -488.638902 41.859195 BFGS: 192 13:55:10 -489.784107 41.867005 BFGS: 193 13:55:10 -490.921244 41.870559 BFGS: 194 13:55:10 -492.052769 41.869828 BFGS: 195 13:55:10 -493.186138 41.874807 BFGS: 196 13:55:10 -494.310814 41.866039 BFGS: 197 13:55:10 -495.430562 41.850863 BFGS: 198 13:55:10 -496.546670 41.830334 BFGS: 199 13:55:10 -497.660497 41.804197 BFGS: 200 13:55:10 -498.779095 41.784520 BFGS: 201 13:55:11 -499.890202 41.746724 BFGS: 202 13:55:11 -500.998059 41.699301 BFGS: 203 13:55:11 -502.104080 41.643371 BFGS: 204 13:55:11 -503.218535 41.586895 BFGS: 205 13:55:11 -504.323135 41.511188 BFGS: 206 13:55:11 -505.423676 41.423052 BFGS: 207 13:55:11 -506.520615 41.323468 BFGS: 208 13:55:11 -507.613618 41.211674 BFGS: 209 13:55:11 -508.702132 41.086664 BFGS: 210 13:55:11 -509.785466 40.947441 BFGS: 211 13:55:11 -510.862818 40.793057 BFGS: 212 13:55:11 -511.933287 40.622639 BFGS: 213 13:55:11 -512.995894 40.435402 BFGS: 214 13:55:11 -514.049603 40.230677 BFGS: 215 13:55:11 -515.093442 40.007939 BFGS: 216 13:55:11 -516.131725 39.773557 BFGS: 217 13:55:11 -517.152218 39.513058 BFGS: 218 13:55:11 -518.160347 39.234665 BFGS: 219 13:55:11 -519.167036 38.947492 BFGS: 220 13:55:11 -520.147432 38.627686 BFGS: 221 13:55:11 -521.116885 38.295938 BFGS: 222 13:55:11 -522.077584 37.954325 BFGS: 223 13:55:11 -523.035734 37.603409 BFGS: 224 13:55:11 -524.063051 37.310066 BFGS: 225 13:55:11 -525.129964 37.078605 BFGS: 226 13:55:11 -526.274604 36.925162 BFGS: 227 13:55:12 -527.523673 36.782691 BFGS: 228 13:55:12 -528.834383 36.501583 BFGS: 229 13:55:12 -530.135805 36.021046 BFGS: 230 13:55:12 -531.398523 35.390399 BFGS: 231 13:55:12 -532.616618 34.676498 BFGS: 232 13:55:12 -533.793327 33.904649 BFGS: 233 13:55:12 -534.930018 33.115960 BFGS: 234 13:55:12 -536.030162 32.324638 BFGS: 235 13:55:12 -537.096985 31.540242 BFGS: 236 13:55:12 -538.133425 30.768819 BFGS: 237 13:55:12 -539.142255 30.013837 BFGS: 238 13:55:12 -540.125268 29.277204 BFGS: 239 13:55:12 -541.085174 28.558945 BFGS: 240 13:55:12 -542.020162 27.863026 BFGS: 241 13:55:12 -542.934280 27.180654 BFGS: 242 13:55:12 -543.830480 26.514000 BFGS: 243 13:55:12 -544.709243 25.865039 BFGS: 244 13:55:12 -545.571772 25.226245 BFGS: 245 13:55:12 -546.418512 24.600082 BFGS: 246 13:55:12 -547.249833 23.981485 BFGS: 247 13:55:12 -548.065982 23.370543 BFGS: 248 13:55:13 -548.867061 22.766387 BFGS: 249 13:55:13 -549.653083 22.168392 BFGS: 250 13:55:13 -550.423986 21.576167 BFGS: 251 13:55:13 -551.179667 20.989555 BFGS: 252 13:55:13 -551.920230 20.408622 BFGS: 253 13:55:13 -552.645118 19.841294 BFGS: 254 13:55:13 -553.354448 19.273003 BFGS: 255 13:55:13 -554.048223 18.712334 BFGS: 256 13:55:13 -554.727148 18.159484 BFGS: 257 13:55:13 -555.391565 17.628007 BFGS: 258 13:55:13 -556.039909 17.082550 BFGS: 259 13:55:13 -556.673572 16.557768 BFGS: 260 13:55:13 -557.291697 16.037607 BFGS: 261 13:55:13 -557.896383 15.540524 BFGS: 262 13:55:13 -558.487934 15.057034 BFGS: 263 13:55:13 -559.067180 14.591415 BFGS: 264 13:55:13 -559.635232 14.145226 BFGS: 265 13:55:13 -560.194001 13.720611 BFGS: 266 13:55:13 -560.743708 13.324456 BFGS: 267 13:55:13 -561.287911 12.949561 BFGS: 268 13:55:14 -561.827036 12.602739 BFGS: 269 13:55:14 -562.365618 12.286405 BFGS: 270 13:55:14 -562.906414 11.996474 BFGS: 271 13:55:14 -563.452523 11.755069 BFGS: 272 13:55:14 -563.966060 11.568778 BFGS: 273 13:55:14 -564.454322 11.436566 BFGS: 274 13:55:14 -564.923524 11.357502 BFGS: 275 13:55:14 -565.380460 11.329334 BFGS: 276 13:55:14 -565.830314 11.354332 BFGS: 277 13:55:14 -566.278882 11.434690 BFGS: 278 13:55:14 -566.730979 11.798660 BFGS: 279 13:55:14 -567.192833 12.230249 BFGS: 280 13:55:14 -567.669414 12.621165 BFGS: 281 13:55:14 -568.166323 12.974784 BFGS: 282 13:55:14 -568.691976 13.276403 BFGS: 283 13:55:14 -569.253792 13.645856 BFGS: 284 13:55:14 -569.860723 14.408707 BFGS: 285 13:55:14 -570.522881 15.316929 BFGS: 286 13:55:14 -571.250983 16.371324 BFGS: 287 13:55:14 -572.054919 17.557381 BFGS: 288 13:55:14 -572.942058 18.858459 BFGS: 289 13:55:14 -573.904822 20.219536 BFGS: 290 13:55:14 -574.797116 21.389353 BFGS: 291 13:55:14 -575.645885 22.409493 BFGS: 292 13:55:15 -576.467711 23.323527 BFGS: 293 13:55:15 -577.284965 24.209069 BFGS: 294 13:55:15 -578.179204 25.061452 BFGS: 295 13:55:15 -579.275087 25.873985 BFGS: 296 13:55:15 -580.360939 26.409858 BFGS: 297 13:55:15 -581.381135 26.715182 BFGS: 298 13:55:15 -582.351395 26.870880 BFGS: 299 13:55:15 -583.288148 26.931088 BFGS: 300 13:55:15 -584.211970 26.959348 BFGS: 301 13:55:15 -585.119631 26.930909 BFGS: 302 13:55:15 -586.011673 26.835977 BFGS: 303 13:55:15 -586.894367 26.689722 BFGS: 304 13:55:15 -587.769730 26.488698 BFGS: 305 13:55:15 -588.640623 26.251470 BFGS: 306 13:55:15 -589.511062 25.982765 BFGS: 307 13:55:15 -590.380989 25.698039 BFGS: 308 13:55:15 -591.247230 25.377654 BFGS: 309 13:55:15 -592.119839 25.034044 BFGS: 310 13:55:15 -592.996378 24.674938 BFGS: 311 13:55:15 -593.873968 24.299454 BFGS: 312 13:55:15 -594.756660 23.906042 BFGS: 313 13:55:15 -595.644880 23.491959 BFGS: 314 13:55:16 -596.536651 23.052360 BFGS: 315 13:55:16 -597.434107 22.594311 BFGS: 316 13:55:16 -598.341400 22.112250 BFGS: 317 13:55:16 -599.259657 21.608688 BFGS: 318 13:55:16 -600.190885 21.078179 BFGS: 319 13:55:16 -601.137977 20.517925 BFGS: 320 13:55:16 -602.105100 19.922804 BFGS: 321 13:55:16 -603.098174 19.287674 BFGS: 322 13:55:16 -604.125750 18.607627 BFGS: 323 13:55:16 -605.200497 17.883548 BFGS: 324 13:55:16 -606.342223 17.142442 BFGS: 325 13:55:16 -607.389125 16.563542 BFGS: 326 13:55:16 -608.266710 16.272638 BFGS: 327 13:55:16 -609.045690 16.228958 BFGS: 328 13:55:16 -609.784370 16.356879 BFGS: 329 13:55:16 -610.518256 16.567031 BFGS: 330 13:55:16 -611.264737 16.805417 BFGS: 331 13:55:16 -612.029061 17.023996 BFGS: 332 13:55:16 -612.807826 17.202685 BFGS: 333 13:55:16 -613.593665 17.335895 BFGS: 334 13:55:16 -614.378223 17.421233 BFGS: 335 13:55:16 -615.152434 17.463912 BFGS: 336 13:55:17 -615.909197 17.475407 BFGS: 337 13:55:17 -616.644266 17.464600 BFGS: 338 13:55:17 -617.356350 17.438961 BFGS: 339 13:55:17 -618.047415 17.390890 BFGS: 340 13:55:17 -618.717610 17.329390 BFGS: 341 13:55:17 -619.363830 17.242902 BFGS: 342 13:55:17 -619.985059 17.158637 BFGS: 343 13:55:17 -620.590292 17.082790 BFGS: 344 13:55:17 -621.183841 16.979567 BFGS: 345 13:55:17 -621.765819 16.852464 BFGS: 346 13:55:17 -622.334871 16.701545 BFGS: 347 13:55:17 -622.891374 16.529508 BFGS: 348 13:55:17 -623.436565 16.336006 BFGS: 349 13:55:17 -623.969492 16.111078 BFGS: 350 13:55:17 -624.487856 15.870314 BFGS: 351 13:55:17 -624.992615 15.618107 BFGS: 352 13:55:17 -625.484322 15.351698 BFGS: 353 13:55:17 -625.962243 15.074467 BFGS: 354 13:55:17 -626.425381 14.789452 BFGS: 355 13:55:17 -626.873621 14.500891 BFGS: 356 13:55:17 -627.307045 14.212216 BFGS: 357 13:55:17 -627.726392 13.928264 BFGS: 358 13:55:18 -628.133491 13.653879 BFGS: 359 13:55:18 -628.531325 13.392100 BFGS: 360 13:55:18 -628.923428 13.142083 BFGS: 361 13:55:18 -629.313006 12.899572 BFGS: 362 13:55:18 -629.702742 12.660280 BFGS: 363 13:55:18 -630.095588 12.422491 BFGS: 364 13:55:18 -630.494563 12.171470 BFGS: 365 13:55:18 -630.907404 11.941341 BFGS: 366 13:55:18 -631.332243 11.680020 BFGS: 367 13:55:18 -631.797738 11.667270 BFGS: 368 13:55:18 -632.267865 11.707313 BFGS: 369 13:55:18 -632.989918 12.234066 BFGS: 370 13:55:18 -633.590736 12.354734 BFGS: 371 13:55:18 -634.265043 12.465637 BFGS: 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-930.229152 32.560773 BFGS: 689 13:55:38 -933.537608 32.123946 BFGS: 690 13:55:38 -936.874427 31.649081 BFGS: 691 13:55:39 -940.207692 31.139374 BFGS: 692 13:55:39 -943.493708 30.555819 BFGS: 693 13:55:39 -946.709986 29.917386 BFGS: 694 13:55:39 -949.861900 29.219326 BFGS: 695 13:55:39 -952.895685 28.446037 BFGS: 696 13:55:39 -955.800073 27.602713 BFGS: 697 13:55:39 -958.579112 26.688963 BFGS: 698 13:55:39 -961.219692 25.702144 BFGS: 699 13:55:39 -963.713157 24.638163 BFGS: 700 13:55:39 -966.046774 23.510196 BFGS: 701 13:55:39 -968.216260 22.319473 BFGS: 702 13:55:39 -970.236371 21.076513 BFGS: 703 13:55:39 -972.125608 19.793489 BFGS: 704 13:55:39 -973.897151 18.466883 BFGS: 705 13:55:39 -975.544959 17.317524 BFGS: 706 13:55:40 -977.108045 16.701331 BFGS: 707 13:55:40 -978.604034 16.062632 BFGS: 708 13:55:40 -980.038774 15.411201 BFGS: 709 13:55:40 -981.449153 14.742088 BFGS: 710 13:55:40 -982.825503 14.064968 BFGS: 711 13:55:40 -984.189291 13.374446 BFGS: 712 13:55:40 -985.551984 12.672516 BFGS: 713 13:55:40 -986.915097 12.127892 BFGS: 714 13:55:40 -988.275642 12.721137 BFGS: 715 13:55:40 -989.655719 13.237864 BFGS: 716 13:55:40 -991.026909 13.653132 BFGS: 717 13:55:40 -992.408771 13.990634 BFGS: 718 13:55:40 -993.787743 14.243581 BFGS: 719 13:55:40 -995.172080 14.415522 BFGS: 720 13:55:41 -996.547773 14.499806 BFGS: 721 13:55:41 -997.930917 14.520877 BFGS: 722 13:55:41 -999.292277 14.454022 BFGS: 723 13:55:41 -1000.635218 14.326623 BFGS: 724 13:55:41 -1001.962360 14.116118 BFGS: 725 13:55:41 -1003.262072 13.852342 BFGS: 726 13:55:41 -1004.540437 13.508350 BFGS: 727 13:55:41 -1005.780851 13.134659 BFGS: 728 13:55:41 -1006.986453 12.662436 BFGS: 729 13:55:41 -1008.155996 12.199060 BFGS: 730 13:55:41 -1009.280968 11.609498 BFGS: 731 13:55:41 -1010.365200 11.074730 BFGS: 732 13:55:41 -1011.399348 10.397878 BFGS: 733 13:55:41 -1012.389748 9.782828 BFGS: 734 13:55:42 -1013.327326 9.698282 BFGS: 735 13:55:42 -1014.216573 9.881100 BFGS: 736 13:55:42 -1015.053506 10.037795 BFGS: 737 13:55:42 -1015.845163 10.113378 BFGS: 738 13:55:42 -1016.587259 10.161903 BFGS: 739 13:55:42 -1017.280563 10.139619 BFGS: 740 13:55:42 -1017.930195 10.084140 BFGS: 741 13:55:42 -1018.530836 9.967629 BFGS: 742 13:55:42 -1019.087521 9.811396 BFGS: 743 13:55:42 -1019.600648 9.597828 BFGS: 744 13:55:42 -1020.077794 9.340437 BFGS: 745 13:55:42 -1020.510736 9.037224 BFGS: 746 13:55:42 -1020.917366 8.663301 BFGS: 747 13:55:42 -1021.286266 8.225628 BFGS: 748 13:55:43 -1021.631948 7.699999 BFGS: 749 13:55:43 -1021.936446 7.016353 BFGS: 750 13:55:43 -1022.177772 6.219816 BFGS: 751 13:55:43 -1022.263641 6.078410 BFGS: 752 13:55:43 -1022.315004 6.015158 BFGS: 753 13:55:43 -1022.350036 6.043517 BFGS: 754 13:55:43 -1022.387964 6.173709 BFGS: 755 13:55:43 -1022.408765 6.340522 BFGS: 756 13:55:43 -1022.414896 6.378985 BFGS: 757 13:55:43 -1022.422035 6.436055 BFGS: 758 13:55:43 -1022.426074 6.446196 BFGS: 759 13:55:43 -1022.454349 6.492227 BFGS: 760 13:55:43 -1022.510026 6.507428 BFGS: 761 13:55:44 -1022.667054 7.146585 BFGS: 762 13:55:44 -1022.892787 7.736019 BFGS: 763 13:55:44 -1023.151713 8.050502 BFGS: 764 13:55:44 -1023.438267 8.204542 BFGS: 765 13:55:44 -1023.750845 8.247223 BFGS: 766 13:55:44 -1024.081007 8.204894 BFGS: 767 13:55:44 -1024.425215 8.094753 BFGS: 768 13:55:44 -1024.777327 7.928332 BFGS: 769 13:55:44 -1025.133490 7.714900 BFGS: 770 13:55:44 -1025.488671 7.462000 BFGS: 771 13:55:44 -1025.839221 7.175957 BFGS: 772 13:55:44 -1026.181214 6.862558 BFGS: 773 13:55:44 -1026.510228 6.532017 BFGS: 774 13:55:44 -1026.825600 6.180717 BFGS: 775 13:55:45 -1027.124367 5.815823 BFGS: 776 13:55:45 -1027.406824 5.433737 BFGS: 777 13:55:45 -1027.666984 5.052499 BFGS: 778 13:55:45 -1027.909709 4.674189 BFGS: 779 13:55:45 -1028.130596 4.288068 BFGS: 780 13:55:45 -1028.331383 3.887741 BFGS: 781 13:55:45 -1028.512535 3.495123 BFGS: 782 13:55:45 -1028.674051 3.087062 BFGS: 783 13:55:45 -1028.814380 2.685617 BFGS: 784 13:55:45 -1028.934575 2.280107 BFGS: 785 13:55:45 -1029.034194 1.878174 BFGS: 786 13:55:45 -1029.113786 1.469883 BFGS: 787 13:55:45 -1029.173939 1.077187 BFGS: 788 13:55:45 -1029.214531 0.677710 BFGS: 789 13:55:46 -1029.236354 0.275846 BFGS: 790 13:55:46 -1029.241010 0.037065 BFGS: 791 13:55:46 -1029.241026 0.008810 BFGS: 792 13:55:46 -1029.241032 0.010635 BFGS: 793 13:55:46 -1029.241033 0.006437 BFGS: 794 13:55:46 -1029.241034 0.001826 BFGS: 795 13:55:46 -1029.241034 0.000519 BFGS: 796 13:55:46 -1029.241034 0.000180 BFGS: 797 13:55:46 -1029.241034 0.000014 BFGS: 798 13:55:46 -1029.241034 0.000004 BFGS: 799 13:55:46 -1029.241034 0.000000 BFGS: 800 13:55:46 -1029.241034 0.000000 BFGS: 801 13:55:46 -1029.241034 0.000000 BFGS: 802 13:55:46 -1029.241034 0.000000 Minimization converged after 802 steps. Maximum force component: 5.6975782933650184e-09 eV/Angstrom Maximum stress component: 2.3550634086059093e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.02274561e-30 0.00000000e+00 5.23586103e-01] [5.00000000e-01 5.00000000e-01 2.35861033e-02] [0.00000000e+00 5.00000000e-01 7.73586103e-01] [5.00000000e-01 0.00000000e+00 2.73586103e-01] [5.00000000e-01 1.41485129e-30 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] [2.73630421e-30 3.31062321e-30 8.74753705e-01] [5.00000000e-01 5.00000000e-01 3.74753705e-01] [0.00000000e+00 5.00000000e-01 1.24753705e-01] [5.00000000e-01 0.00000000e+00 6.24753705e-01] [5.00000000e-01 0.00000000e+00 8.75246295e-01] [0.00000000e+00 5.00000000e-01 3.75246295e-01] [5.00000000e-01 5.00000000e-01 6.25246295e-01] [6.10717081e-30 0.00000000e+00 1.25246295e-01] [7.93149342e-01 2.06850658e-01 1.00000000e+00] [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 1.00000000e+00] [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([[2.870549779319211, 4.3231538265864e-36, -3.044210289429111e-37], [-8.084835568998453e-36, 2.8705497793193366, 1.635493903501061e-17], [-5.211573594988342e-47, 1.2155840299534836e-16, 26.200861707682655]]) forces = [[ 1.81157160e-29 1.16527399e-26 2.51164724e-09] [-4.99587939e-57 1.16617978e-26 2.51164724e-09] [-4.99587941e-57 1.16708556e-26 2.51164724e-09] [-4.52892899e-30 1.16617978e-26 2.51164724e-09] [ 1.64173676e-29 -1.16685912e-26 -2.51164724e-09] [-9.05785799e-30 -1.16504755e-26 -2.51164724e-09] [ 4.99587941e-57 -1.16708556e-26 -2.51164724e-09] [ 1.81157160e-29 -1.16527399e-26 -2.51164724e-09] [ 1.81157160e-29 -1.01128303e-27 -2.16020963e-10] [ 1.81157160e-29 -9.65993744e-28 -2.16020963e-10] [ 9.05785799e-30 -1.00109294e-27 -2.16020963e-10] [-2.26446450e-29 -1.00222518e-27 -2.16020963e-10] [ 1.81157160e-29 1.00222518e-27 2.16020963e-10] [-9.05785799e-30 9.93167317e-28 2.16020963e-10] [-4.29683976e-58 9.88638388e-28 2.16020963e-10] [ 1.92479482e-29 1.03845661e-27 2.16020963e-10] [ 8.89922660e-10 -8.89922660e-10 -5.07032867e-27] [-8.89922660e-10 8.89922660e-10 5.08583030e-27] [ 8.89922660e-10 8.89922660e-10 5.01865658e-27] [-8.89922660e-10 -8.89922660e-10 -5.08583030e-27] [ 8.89922660e-10 -8.89922660e-10 -5.04368525e-27] [-8.89922660e-10 8.89922660e-10 5.07032867e-27] [ 8.89922660e-10 8.89922660e-10 5.04965983e-27] [-8.89922660e-10 -8.89922660e-10 -5.08066309e-27] [ 2.02530270e-09 -1.13223225e-29 -2.58360444e-29] [-2.02530270e-09 -2.26446450e-30 -5.16720887e-29] [ 4.52892899e-30 2.02530270e-09 1.15391492e-26] [-4.52892899e-30 -2.02530270e-09 -1.15339820e-26] [ 2.02530270e-09 -9.05785799e-30 2.06688355e-29] [-2.02530270e-09 -9.05785799e-30 -5.68392976e-29] [ 9.05785799e-30 2.02530270e-09 1.15288148e-26] [-4.52892899e-30 -2.02530270e-09 -1.15391492e-26] [-6.59152221e-10 -5.69757829e-09 -3.96347853e-10] [ 6.59152221e-10 5.69757829e-09 -3.96347853e-10] [ 5.69757829e-09 -6.59152221e-10 -3.96347853e-10] [-5.69757829e-09 6.59152221e-10 -3.96347853e-10] [ 6.59152221e-10 -5.69757829e-09 3.96347853e-10] [-6.59152221e-10 5.69757829e-09 3.96347853e-10] [-5.69757829e-09 -6.59152221e-10 3.96347853e-10] [ 5.69757829e-09 6.59152221e-10 3.96347853e-10] [-6.59152221e-10 -5.69757829e-09 -3.96347853e-10] [ 6.59152221e-10 5.69757829e-09 -3.96347853e-10] [ 5.69757829e-09 -6.59152221e-10 -3.96347853e-10] [-5.69757829e-09 6.59152221e-10 -3.96347853e-10] [ 6.59152221e-10 -5.69757829e-09 3.96347853e-10] [-6.59152221e-10 5.69757829e-09 3.96347853e-10] [-5.69757829e-09 -6.59152221e-10 3.96347853e-10] [ 5.69757829e-09 6.59152221e-10 3.96347853e-10]] stress = [-2.27463260e-10 -2.27463260e-10 -2.35506341e-10 2.41696104e-25 3.85738123e-56 -9.29801743e-62] energy per atom = -21.442521538382497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0