element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_2f_f Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.657845', '0.57703611', '0.047561795', '0.46970065', '0.78912751', '0.81098808', '0.16963188', '0.84328788', '0.9528883', '0.22002874', '0.73366252'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.35366419 0.96576267 0.43546332] [0.56865193 0.10500407 0.27463595] [0.43146933 0.08216445 0.30219319]] spacegroup = 148 cell = [[12.6578, 0, 0], [-6.3289, 10.961976356023, 0], [0, 0, 7.304]] ========================================= Step Time Energy fmax BFGS: 0 09:20:44 -221.052381 22.774935 BFGS: 1 09:20:44 -246.684748 18.980419 BFGS: 2 09:20:44 -271.497090 16.350000 BFGS: 3 09:20:44 -296.090501 12.836757 BFGS: 4 09:20:44 -313.576960 13.046242 BFGS: 5 09:20:44 -330.901323 9.016044 BFGS: 6 09:20:44 -342.859237 6.688092 BFGS: 7 09:20:44 -350.296755 4.489087 BFGS: 8 09:20:44 -353.644761 3.516257 BFGS: 9 09:20:44 -354.640209 3.363464 BFGS: 10 09:20:45 -355.534404 4.067484 BFGS: 11 09:20:45 -356.391808 4.414464 BFGS: 12 09:20:45 -357.260635 4.674493 BFGS: 13 09:20:45 -358.143383 4.924668 BFGS: 14 09:20:45 -359.102935 5.150482 BFGS: 15 09:20:45 -360.195430 5.326259 BFGS: 16 09:20:45 -361.447796 5.471490 BFGS: 17 09:20:45 -362.899450 5.608347 BFGS: 18 09:20:45 -364.578582 5.724448 BFGS: 19 09:20:45 -366.503653 5.840993 BFGS: 20 09:20:45 -368.708786 5.959455 BFGS: 21 09:20:46 -371.245388 6.080770 BFGS: 22 09:20:46 -374.180392 6.205323 BFGS: 23 09:20:46 -377.601074 6.343381 BFGS: 24 09:20:46 -381.629875 6.497588 BFGS: 25 09:20:46 -386.431830 6.668556 BFGS: 26 09:20:46 -392.221673 6.869683 BFGS: 27 09:20:46 -399.222411 7.285383 BFGS: 28 09:20:46 -407.507889 7.643872 BFGS: 29 09:20:46 -416.466439 7.785937 BFGS: 30 09:20:46 -423.510188 7.498366 BFGS: 31 09:20:46 -427.071495 7.029914 BFGS: 32 09:20:46 -429.284424 6.673701 BFGS: 33 09:20:46 -431.100591 6.406661 BFGS: 34 09:20:46 -432.751105 6.186721 BFGS: 35 09:20:46 -434.317240 5.999734 BFGS: 36 09:20:47 -435.833895 5.837271 BFGS: 37 09:20:47 -437.317509 5.687284 BFGS: 38 09:20:47 -438.776425 5.554564 BFGS: 39 09:20:47 -440.207432 5.459117 BFGS: 40 09:20:47 -441.609861 5.571908 BFGS: 41 09:20:48 -442.981773 5.630284 BFGS: 42 09:20:48 -444.320816 5.643150 BFGS: 43 09:20:48 -445.624753 5.619122 BFGS: 44 09:20:48 -446.892772 5.561067 BFGS: 45 09:20:48 -448.121199 5.469033 BFGS: 46 09:20:48 -449.311237 5.351984 BFGS: 47 09:20:48 -450.458227 5.212863 BFGS: 48 09:20:49 -451.561353 5.055167 BFGS: 49 09:20:49 -452.620425 4.882331 BFGS: 50 09:20:49 -453.635885 4.697274 BFGS: 51 09:20:49 -454.608746 4.502639 BFGS: 52 09:20:49 -455.540547 4.300688 BFGS: 53 09:20:49 -456.433290 4.093363 BFGS: 54 09:20:49 -457.289392 3.882272 BFGS: 55 09:20:49 -458.111631 3.668723 BFGS: 56 09:20:49 -458.903105 3.453739 BFGS: 57 09:20:49 -459.666025 3.238434 BFGS: 58 09:20:50 -460.385951 3.182086 BFGS: 59 09:20:50 -461.069651 3.183023 BFGS: 60 09:20:50 -461.723041 3.187165 BFGS: 61 09:20:50 -462.352370 3.202636 BFGS: 62 09:20:50 -462.962500 3.215257 BFGS: 63 09:20:51 -463.558858 3.239048 BFGS: 64 09:20:51 -464.144136 3.260740 BFGS: 65 09:20:51 -464.722152 3.287388 BFGS: 66 09:20:51 -465.295729 3.321563 BFGS: 67 09:20:52 -465.867006 3.361574 BFGS: 68 09:20:52 -466.437149 3.403083 BFGS: 69 09:20:52 -467.007361 3.449686 BFGS: 70 09:20:52 -467.576879 3.503093 BFGS: 71 09:20:52 -468.144765 3.562498 BFGS: 72 09:20:52 -468.709051 3.623249 BFGS: 73 09:20:52 -469.269516 3.686902 BFGS: 74 09:20:53 -469.825653 3.759497 BFGS: 75 09:20:53 -470.377000 3.827338 BFGS: 76 09:20:53 -470.923253 3.896310 BFGS: 77 09:20:53 -471.464099 3.966042 BFGS: 78 09:20:53 -471.999459 4.036218 BFGS: 79 09:20:53 -472.529263 4.106594 BFGS: 80 09:20:53 -473.053518 4.176980 BFGS: 81 09:20:54 -473.572265 4.247232 BFGS: 82 09:20:54 -474.085587 4.317245 BFGS: 83 09:20:54 -474.593591 4.386946 BFGS: 84 09:20:54 -475.096550 4.461873 BFGS: 85 09:20:54 -475.594219 4.530629 BFGS: 86 09:20:55 -476.087229 4.599011 BFGS: 87 09:20:55 -476.575569 4.667121 BFGS: 88 09:20:55 -477.059946 4.735000 BFGS: 89 09:20:55 -477.540748 4.802821 BFGS: 90 09:20:55 -478.017206 4.935227 BFGS: 91 09:20:55 -478.489868 5.187571 BFGS: 92 09:20:55 -478.958854 5.440121 BFGS: 93 09:20:55 -479.424917 5.691707 BFGS: 94 09:20:56 -479.887779 5.943466 BFGS: 95 09:20:56 -480.347681 6.195814 BFGS: 96 09:20:56 -480.805436 6.447733 BFGS: 97 09:20:56 -481.260616 6.699867 BFGS: 98 09:20:57 -481.713372 6.952759 BFGS: 99 09:20:57 -482.164977 7.211743 BFGS: 100 09:20:57 -482.615503 7.465154 BFGS: 101 09:20:57 -483.063974 7.722857 BFGS: 102 09:20:58 -483.510857 7.981348 BFGS: 103 09:20:58 -483.956243 8.241025 BFGS: 104 09:20:58 -484.400300 8.501683 BFGS: 105 09:20:58 -484.843514 8.763375 BFGS: 106 09:20:58 -485.285037 9.026591 BFGS: 107 09:20:59 -485.725889 9.290635 BFGS: 108 09:20:59 -486.166102 9.556144 BFGS: 109 09:20:59 -486.605911 9.823046 BFGS: 110 09:20:59 -487.045451 10.095562 BFGS: 111 09:20:59 -487.485351 10.363502 BFGS: 112 09:21:00 -487.924093 10.630914 BFGS: 113 09:21:00 -488.362412 10.898832 BFGS: 114 09:21:00 -488.800490 11.168592 BFGS: 115 09:21:00 -489.238502 11.440774 BFGS: 116 09:21:00 -489.676532 11.715917 BFGS: 117 09:21:01 -490.114611 11.994219 BFGS: 118 09:21:01 -490.552750 12.275380 BFGS: 119 09:21:01 -490.991255 12.556637 BFGS: 120 09:21:01 -491.430521 12.837972 BFGS: 121 09:21:01 -491.870118 13.126577 BFGS: 122 09:21:02 -492.309734 13.415076 BFGS: 123 09:21:02 -492.749263 13.704870 BFGS: 124 09:21:02 -493.188861 13.996121 BFGS: 125 09:21:02 -493.629087 14.288886 BFGS: 126 09:21:02 -494.069095 14.582723 BFGS: 127 09:21:03 -494.508825 14.877849 BFGS: 128 09:21:03 -494.948267 15.174351 BFGS: 129 09:21:03 -495.387419 15.472236 BFGS: 130 09:21:03 -495.826278 15.771503 BFGS: 131 09:21:03 -496.265538 16.072159 BFGS: 132 09:21:04 -496.704842 16.373766 BFGS: 133 09:21:04 -497.144123 16.676838 BFGS: 134 09:21:04 -497.583185 16.982775 BFGS: 135 09:21:04 -498.022143 17.289900 BFGS: 136 09:21:04 -498.460966 17.598487 BFGS: 137 09:21:04 -498.899695 17.908810 BFGS: 138 09:21:05 -499.338378 18.220969 BFGS: 139 09:21:05 -499.777205 18.534821 BFGS: 140 09:21:05 -500.215812 18.850725 BFGS: 141 09:21:05 -500.658060 19.143075 BFGS: 142 09:21:05 -501.102970 19.455406 BFGS: 143 09:21:05 -501.557418 19.742619 BFGS: 144 09:21:06 -502.044047 20.091436 BFGS: 145 09:21:06 -502.461275 20.457733 BFGS: 146 09:21:06 -502.873846 20.849416 BFGS: 147 09:21:06 -503.296152 21.191924 BFGS: 148 09:21:06 -503.725148 21.508426 BFGS: 149 09:21:07 -504.157653 21.812047 BFGS: 150 09:21:07 -504.591671 22.108793 BFGS: 151 09:21:07 -505.027528 22.396569 BFGS: 152 09:21:07 -505.469110 22.618112 BFGS: 153 09:21:07 -505.901657 22.970816 BFGS: 154 09:21:07 -506.336032 23.310828 BFGS: 155 09:21:07 -506.772441 23.641838 BFGS: 156 09:21:08 -507.209115 23.970647 BFGS: 157 09:21:08 -507.648428 24.296155 BFGS: 158 09:21:08 -508.092134 24.618387 BFGS: 159 09:21:08 -508.541158 24.938479 BFGS: 160 09:21:08 -508.995935 25.258028 BFGS: 161 09:21:08 -509.456614 25.578645 BFGS: 162 09:21:09 -509.923158 25.901679 BFGS: 163 09:21:09 -510.395386 26.228071 BFGS: 164 09:21:09 -510.872986 26.558310 BFGS: 165 09:21:09 -511.355502 26.892457 BFGS: 166 09:21:09 -511.824749 27.215301 BFGS: 167 09:21:09 -512.277357 27.528061 BFGS: 168 09:21:10 -512.716142 27.832085 BFGS: 169 09:21:10 -513.143348 28.128350 BFGS: 170 09:21:10 -513.561104 28.417767 BFGS: 171 09:21:10 -513.971530 28.701179 BFGS: 172 09:21:10 -514.374418 28.981116 BFGS: 173 09:21:10 -514.773383 29.255520 BFGS: 174 09:21:10 -515.169533 29.524698 BFGS: 175 09:21:11 -515.564114 29.789166 BFGS: 176 09:21:11 -515.956324 30.049144 BFGS: 177 09:21:11 -516.348864 30.305094 BFGS: 178 09:21:11 -516.741742 30.557007 BFGS: 179 09:21:11 -517.134785 30.804398 BFGS: 180 09:21:11 -517.530277 31.047076 BFGS: 181 09:21:12 -517.927703 31.289724 BFGS: 182 09:21:12 -518.331211 31.521795 BFGS: 183 09:21:12 -518.737102 31.753107 BFGS: 184 09:21:12 -519.145833 31.983376 BFGS: 185 09:21:12 -519.557528 32.211466 BFGS: 186 09:21:12 -519.972170 32.435852 BFGS: 187 09:21:13 -520.389729 32.654936 BFGS: 188 09:21:13 -520.810790 32.867739 BFGS: 189 09:21:13 -521.237551 33.071333 BFGS: 190 09:21:13 -521.667361 33.264804 BFGS: 191 09:21:13 -522.100608 33.446186 BFGS: 192 09:21:13 -522.537791 33.612787 BFGS: 193 09:21:14 -522.979740 33.761082 BFGS: 194 09:21:14 -523.431712 33.889508 BFGS: 195 09:21:14 -523.894839 33.988180 BFGS: 196 09:21:14 -524.370082 34.048108 BFGS: 197 09:21:14 -524.865934 34.061465 BFGS: 198 09:21:15 -525.397553 34.019686 BFGS: 199 09:21:15 -525.991553 33.917546 BFGS: 200 09:21:15 -526.692951 33.756258 BFGS: 201 09:21:15 -527.580845 33.538949 BFGS: 202 09:21:15 -528.816364 33.280817 BFGS: 203 09:21:16 -530.172079 33.071376 BFGS: 204 09:21:16 -531.496007 32.959226 BFGS: 205 09:21:16 -532.817492 32.896928 BFGS: 206 09:21:16 -534.080094 32.891292 BFGS: 207 09:21:17 -535.357362 32.891079 BFGS: 208 09:21:17 -536.585685 32.900990 BFGS: 209 09:21:17 -537.859007 32.874774 BFGS: 210 09:21:17 -539.105668 32.827840 BFGS: 211 09:21:17 -540.418796 32.692893 BFGS: 212 09:21:17 -541.743298 32.496746 BFGS: 213 09:21:18 -543.109790 32.197385 BFGS: 214 09:21:18 -544.523820 31.768407 BFGS: 215 09:21:18 -545.989704 31.188511 BFGS: 216 09:21:18 -547.515816 30.452621 BFGS: 217 09:21:18 -549.241339 29.430393 BFGS: 218 09:21:18 -551.029041 28.089769 BFGS: 219 09:21:19 -552.296720 27.348227 BFGS: 220 09:21:19 -553.304260 26.987504 BFGS: 221 09:21:19 -554.242100 26.792811 BFGS: 222 09:21:19 -555.150722 27.187563 BFGS: 223 09:21:19 -556.044909 27.709680 BFGS: 224 09:21:19 -556.930647 28.223680 BFGS: 225 09:21:19 -557.809010 28.735681 BFGS: 226 09:21:19 -558.681177 29.248286 BFGS: 227 09:21:19 -559.548331 29.762834 BFGS: 228 09:21:19 -560.412116 30.280053 BFGS: 229 09:21:20 -561.248279 30.770123 BFGS: 230 09:21:20 -562.130958 31.272313 BFGS: 231 09:21:20 -563.037301 31.948408 BFGS: 232 09:21:20 -564.128736 32.445315 BFGS: 233 09:21:20 -564.889338 33.055137 BFGS: 234 09:21:20 -565.638229 33.609080 BFGS: 235 09:21:20 -566.504710 33.999163 BFGS: 236 09:21:20 -567.371352 34.402613 BFGS: 237 09:21:21 -568.295278 34.748715 BFGS: 238 09:21:21 -569.289715 35.042646 BFGS: 239 09:21:21 -570.358216 35.293183 BFGS: 240 09:21:21 -571.516988 35.505205 BFGS: 241 09:21:22 -572.800236 35.652963 BFGS: 242 09:21:22 -574.213244 35.769737 BFGS: 243 09:21:22 -575.782927 35.837626 BFGS: 244 09:21:22 -577.562766 35.826884 BFGS: 245 09:21:23 -579.602927 35.711718 BFGS: 246 09:21:23 -582.013142 35.423151 BFGS: 247 09:21:23 -585.024937 34.800766 BFGS: 248 09:21:23 -588.719699 33.551549 BFGS: 249 09:21:23 -591.566498 33.045143 BFGS: 250 09:21:24 -594.634988 32.591356 BFGS: 251 09:21:24 -598.011939 32.132432 BFGS: 252 09:21:24 -601.679774 31.660752 BFGS: 253 09:21:24 -605.611504 31.173244 BFGS: 254 09:21:24 -609.754145 30.679383 BFGS: 255 09:21:25 -614.045336 30.192335 BFGS: 256 09:21:25 -618.421056 29.726165 BFGS: 257 09:21:25 -622.822972 29.293054 BFGS: 258 09:21:25 -627.208974 28.896531 BFGS: 259 09:21:26 -631.549700 28.540172 BFGS: 260 09:21:26 -635.863259 28.203393 BFGS: 261 09:21:26 -640.201802 27.853790 BFGS: 262 09:21:27 -644.664749 27.441745 BFGS: 263 09:21:27 -649.583440 26.806205 BFGS: 264 09:21:27 -655.726051 25.501582 BFGS: 265 09:21:27 -662.714071 23.824705 BFGS: 266 09:21:27 -669.055902 22.440653 BFGS: 267 09:21:28 -674.912186 21.124906 BFGS: 268 09:21:28 -680.171061 20.773927 BFGS: 269 09:21:28 -685.049256 20.831448 BFGS: 270 09:21:28 -689.457936 20.916726 BFGS: 271 09:21:28 -693.615927 21.001107 BFGS: 272 09:21:29 -697.422211 21.115139 BFGS: 273 09:21:29 -701.042919 21.229986 BFGS: 274 09:21:29 -704.409322 21.352438 BFGS: 275 09:21:29 -707.644233 21.470884 BFGS: 276 09:21:29 -710.702737 21.595204 BFGS: 277 09:21:29 -713.642636 21.716476 BFGS: 278 09:21:30 -716.462348 21.838734 BFGS: 279 09:21:30 -719.190614 21.957570 BFGS: 280 09:21:30 -721.833786 22.074535 BFGS: 281 09:21:30 -724.411750 22.187264 BFGS: 282 09:21:30 -726.931223 22.296048 BFGS: 283 09:21:31 -729.417024 22.399743 BFGS: 284 09:21:31 -731.877456 22.506228 BFGS: 285 09:21:31 -734.307729 22.596730 BFGS: 286 09:21:31 -736.775067 22.682931 BFGS: 287 09:21:31 -739.296071 22.762941 BFGS: 288 09:21:31 -741.850403 22.832020 BFGS: 289 09:21:32 -744.589350 22.918000 BFGS: 290 09:21:32 -747.323204 22.986974 BFGS: 291 09:21:32 -750.109081 23.022983 BFGS: 292 09:21:32 -753.025361 23.023164 BFGS: 293 09:21:33 -755.817116 23.075827 BFGS: 294 09:21:33 -758.715622 23.116889 BFGS: 295 09:21:33 -761.766053 23.147498 BFGS: 296 09:21:33 -765.027976 23.157346 BFGS: 297 09:21:34 -768.562411 23.162613 BFGS: 298 09:21:34 -772.404629 23.116526 BFGS: 299 09:21:34 -776.363112 23.034407 BFGS: 300 09:21:35 -780.031926 22.926307 BFGS: 301 09:21:35 -783.498473 22.802112 BFGS: 302 09:21:35 -786.825398 22.661458 BFGS: 303 09:21:35 -790.057036 22.513331 BFGS: 304 09:21:36 -793.186298 22.356555 BFGS: 305 09:21:36 -796.222895 22.195278 BFGS: 306 09:21:36 -799.146507 22.032954 BFGS: 307 09:21:36 -801.963185 21.869045 BFGS: 308 09:21:37 -804.646465 21.706273 BFGS: 309 09:21:37 -807.211685 21.542832 BFGS: 310 09:21:37 -809.635857 21.381726 BFGS: 311 09:21:37 -811.947076 21.220078 BFGS: 312 09:21:38 -814.122485 21.066084 BFGS: 313 09:21:38 -816.198280 20.907185 BFGS: 314 09:21:38 -818.153653 20.760935 BFGS: 315 09:21:38 -820.035101 20.612036 BFGS: 316 09:21:39 -821.806597 20.463789 BFGS: 317 09:21:39 -823.534272 20.313295 BFGS: 318 09:21:39 -825.157742 20.172840 BFGS: 319 09:21:39 -826.760905 20.027669 BFGS: 320 09:21:39 -828.271245 19.898077 BFGS: 321 09:21:39 -829.771466 19.760425 BFGS: 322 09:21:40 -831.200784 19.630907 BFGS: 323 09:21:40 -832.616037 19.501391 BFGS: 324 09:21:40 -833.983556 19.377833 BFGS: 325 09:21:40 -835.334053 19.255980 BFGS: 326 09:21:40 -836.652237 19.138477 BFGS: 327 09:21:41 -837.953417 19.023225 BFGS: 328 09:21:41 -839.231342 18.915243 BFGS: 329 09:21:41 -840.493276 18.805257 BFGS: 330 09:21:41 -841.735887 18.697535 BFGS: 331 09:21:42 -842.962461 18.591298 BFGS: 332 09:21:42 -844.170882 18.486396 BFGS: 333 09:21:42 -845.361789 18.382241 BFGS: 334 09:21:42 -846.532941 18.279009 BFGS: 335 09:21:42 -847.680428 18.187847 BFGS: 336 09:21:43 -848.801919 18.088896 BFGS: 337 09:21:43 -849.889298 17.992748 BFGS: 338 09:21:43 -850.942402 17.885887 BFGS: 339 09:21:43 -851.962991 17.780400 BFGS: 340 09:21:43 -852.961755 17.680652 BFGS: 341 09:21:43 -853.950844 17.583024 BFGS: 342 09:21:44 -854.946004 17.490543 BFGS: 343 09:21:44 -855.939075 17.401674 BFGS: 344 09:21:44 -856.931143 17.315754 BFGS: 345 09:21:45 -857.921237 17.232320 BFGS: 346 09:21:45 -858.909667 17.150907 BFGS: 347 09:21:45 -859.895943 17.071251 BFGS: 348 09:21:45 -860.880328 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09:22:42 -1364.127165 5.635208 BFGS: 686 09:22:42 -1364.253010 5.749779 BFGS: 687 09:22:42 -1364.414329 5.695843 BFGS: 688 09:22:42 -1364.561914 5.394518 BFGS: 689 09:22:42 -1364.614487 5.075566 BFGS: 690 09:22:43 -1364.637140 4.850569 BFGS: 691 09:22:43 -1364.646627 4.740980 BFGS: 692 09:22:43 -1364.650930 4.695241 BFGS: 693 09:22:43 -1364.654079 4.679681 BFGS: 694 09:22:43 -1364.659902 4.673319 BFGS: 695 09:22:43 -1364.673980 4.675638 BFGS: 696 09:22:43 -1364.710030 4.689642 BFGS: 697 09:22:44 -1364.802309 4.715875 BFGS: 698 09:22:44 -1365.038542 4.739091 BFGS: 699 09:22:44 -1365.613071 4.703348 BFGS: 700 09:22:44 -1366.534268 4.583184 BFGS: 701 09:22:45 -1367.268888 4.469724 BFGS: 702 09:22:45 -1367.855105 4.340487 BFGS: 703 09:22:45 -1368.389699 4.190453 BFGS: 704 09:22:45 -1368.878394 4.048289 BFGS: 705 09:22:45 -1369.337978 3.916655 BFGS: 706 09:22:46 -1369.767926 4.063282 BFGS: 707 09:22:46 -1370.168133 4.307701 BFGS: 708 09:22:46 -1370.540940 4.549495 BFGS: 709 09:22:46 -1370.889998 4.788526 BFGS: 710 09:22:46 -1371.218072 5.022479 BFGS: 711 09:22:47 -1371.528086 5.250112 BFGS: 712 09:22:47 -1371.823180 5.472285 BFGS: 713 09:22:47 -1372.106483 5.683865 BFGS: 714 09:22:48 -1372.380363 5.886444 BFGS: 715 09:22:48 -1372.646334 6.077822 BFGS: 716 09:22:48 -1372.910728 6.260817 BFGS: 717 09:22:48 -1373.175387 6.434490 BFGS: 718 09:22:49 -1373.442907 6.598770 BFGS: 719 09:22:49 -1373.715842 6.752815 BFGS: 720 09:22:49 -1374.013008 6.893505 BFGS: 721 09:22:49 -1374.344754 7.016299 BFGS: 722 09:22:50 -1374.730091 7.117911 BFGS: 723 09:22:50 -1375.188217 7.190821 BFGS: 724 09:22:50 -1375.733099 7.232621 BFGS: 725 09:22:51 -1376.396939 7.233343 BFGS: 726 09:22:51 -1377.212973 7.187419 BFGS: 727 09:22:51 -1378.222188 7.084279 BFGS: 728 09:22:51 -1379.431143 6.922414 BFGS: 729 09:22:51 -1380.875291 6.795797 BFGS: 730 09:22:51 -1382.586476 6.943643 BFGS: 731 09:22:52 -1384.583485 7.101043 BFGS: 732 09:22:52 -1386.870573 7.249108 BFGS: 733 09:22:52 -1389.437255 7.402071 BFGS: 734 09:22:52 -1392.250539 7.556687 BFGS: 735 09:22:52 -1395.247634 7.702278 BFGS: 736 09:22:53 -1398.378683 7.827157 BFGS: 737 09:22:53 -1401.586498 7.937178 BFGS: 738 09:22:53 -1404.786136 8.020482 BFGS: 739 09:22:53 -1407.928906 8.097337 BFGS: 740 09:22:53 -1410.992557 8.149253 BFGS: 741 09:22:54 -1413.954668 8.188701 BFGS: 742 09:22:54 -1416.801076 8.243334 BFGS: 743 09:22:54 -1419.487647 8.281614 BFGS: 744 09:22:54 -1422.017673 8.329599 BFGS: 745 09:22:55 -1424.365502 8.381976 BFGS: 746 09:22:55 -1426.523513 8.443438 BFGS: 747 09:22:55 -1428.472138 8.504387 BFGS: 748 09:22:55 -1430.211653 8.573155 BFGS: 749 09:22:56 -1431.729136 8.650781 BFGS: 750 09:22:56 -1433.024452 8.709342 BFGS: 751 09:22:56 -1434.103286 8.920298 BFGS: 752 09:22:57 -1434.966063 9.675816 BFGS: 753 09:22:57 -1435.625910 10.380564 BFGS: 754 09:22:57 -1436.109824 11.013485 BFGS: 755 09:22:57 -1436.469899 11.538180 BFGS: 756 09:22:58 -1436.779651 11.901367 BFGS: 757 09:22:58 -1437.129591 12.088128 BFGS: 758 09:22:58 -1437.555304 12.122733 BFGS: 759 09:22:58 -1438.065466 12.048608 BFGS: 760 09:22:59 -1438.644125 11.886206 BFGS: 761 09:22:59 -1439.288672 11.652576 BFGS: 762 09:22:59 -1439.978596 11.357129 BFGS: 763 09:22:59 -1440.708743 11.017315 BFGS: 764 09:23:00 -1441.448107 10.622587 BFGS: 765 09:23:00 -1442.174437 10.199181 BFGS: 766 09:23:00 -1442.875481 9.748830 BFGS: 767 09:23:00 -1443.546592 9.262523 BFGS: 768 09:23:01 -1444.174518 8.756255 BFGS: 769 09:23:01 -1444.752636 8.223405 BFGS: 770 09:23:01 -1445.271146 7.682643 BFGS: 771 09:23:01 -1445.731029 7.120183 BFGS: 772 09:23:02 -1446.130899 6.547204 BFGS: 773 09:23:02 -1446.458784 6.105029 BFGS: 774 09:23:02 -1446.731854 5.808282 BFGS: 775 09:23:02 -1446.943910 5.508656 BFGS: 776 09:23:03 -1447.097160 5.201170 BFGS: 777 09:23:03 -1447.195160 4.891720 BFGS: 778 09:23:03 -1447.243038 4.635054 BFGS: 779 09:23:03 -1447.269320 4.563647 BFGS: 780 09:23:03 -1447.367190 4.536765 BFGS: 781 09:23:04 -1447.525959 4.609765 BFGS: 782 09:23:04 -1447.669210 4.769676 BFGS: 783 09:23:04 -1447.810215 4.890070 BFGS: 784 09:23:04 -1447.951170 4.969606 BFGS: 785 09:23:04 -1448.038298 5.505255 BFGS: 786 09:23:05 -1448.281398 5.278490 BFGS: 787 09:23:05 -1448.513259 5.095052 BFGS: 788 09:23:05 -1448.737047 5.041900 BFGS: 789 09:23:05 -1448.984436 4.924609 BFGS: 790 09:23:05 -1449.220696 4.588017 BFGS: 791 09:23:06 -1449.542211 4.489305 BFGS: 792 09:23:06 -1449.839092 4.397146 BFGS: 793 09:23:06 -1450.134664 4.299755 BFGS: 794 09:23:06 -1450.427904 4.506043 BFGS: 795 09:23:07 -1450.717429 4.789024 BFGS: 796 09:23:07 -1450.999726 5.018779 BFGS: 797 09:23:07 -1451.274742 5.234559 BFGS: 798 09:23:07 -1451.540425 5.439747 BFGS: 799 09:23:08 -1451.794326 5.619588 BFGS: 800 09:23:08 -1452.035644 5.776337 BFGS: 801 09:23:08 -1452.263586 5.907678 BFGS: 802 09:23:08 -1452.477791 6.025975 BFGS: 803 09:23:09 -1452.676533 6.101897 BFGS: 804 09:23:09 -1452.860575 6.158184 BFGS: 805 09:23:09 -1453.029976 6.184200 BFGS: 806 09:23:09 -1453.185210 6.191140 BFGS: 807 09:23:10 -1453.326220 6.167164 BFGS: 808 09:23:10 -1453.454999 6.295279 BFGS: 809 09:23:10 -1453.574847 6.580879 BFGS: 810 09:23:10 -1453.689409 6.852102 BFGS: 811 09:23:11 -1453.804904 7.105656 BFGS: 812 09:23:11 -1453.926172 7.339693 BFGS: 813 09:23:11 -1454.060154 7.553487 BFGS: 814 09:23:11 -1454.213396 7.740959 BFGS: 815 09:23:12 -1454.389620 7.911210 BFGS: 816 09:23:12 -1454.591954 8.057967 BFGS: 817 09:23:12 -1454.823639 8.180394 BFGS: 818 09:23:12 -1455.086857 8.279517 BFGS: 819 09:23:13 -1455.381000 8.355435 BFGS: 820 09:23:13 -1455.708630 8.407951 BFGS: 821 09:23:13 -1456.070313 8.435897 BFGS: 822 09:23:13 -1456.466331 8.438959 BFGS: 823 09:23:13 -1456.897067 8.415375 BFGS: 824 09:23:14 -1457.363772 8.363316 BFGS: 825 09:23:14 -1457.861922 8.287850 BFGS: 826 09:23:14 -1458.395874 8.174967 BFGS: 827 09:23:14 -1458.968153 8.024160 BFGS: 828 09:23:15 -1459.577388 7.832375 BFGS: 829 09:23:15 -1460.223278 7.594773 BFGS: 830 09:23:15 -1460.895774 7.314229 BFGS: 831 09:23:15 -1461.597081 6.974580 BFGS: 832 09:23:16 -1462.330329 6.572314 BFGS: 833 09:23:16 -1463.090195 6.086821 BFGS: 834 09:23:16 -1463.861704 5.517115 BFGS: 835 09:23:16 -1464.637961 4.836463 BFGS: 836 09:23:17 -1465.403862 4.005746 BFGS: 837 09:23:17 -1466.116824 2.982132 BFGS: 838 09:23:17 -1466.718692 1.658033 BFGS: 839 09:23:17 -1466.997098 0.881832 BFGS: 840 09:23:18 -1467.028906 0.884283 BFGS: 841 09:23:18 -1467.061301 0.766121 BFGS: 842 09:23:18 -1467.063658 0.732379 BFGS: 843 09:23:18 -1467.065706 0.698615 BFGS: 844 09:23:19 -1467.066124 0.687615 BFGS: 845 09:23:19 -1467.066481 0.679630 BFGS: 846 09:23:19 -1467.066698 0.678368 BFGS: 847 09:23:19 -1467.066840 0.677357 BFGS: 848 09:23:20 -1467.066902 0.676270 BFGS: 849 09:23:20 -1467.066934 0.674106 BFGS: 850 09:23:20 -1467.066947 0.672172 BFGS: 851 09:23:20 -1467.066953 0.670217 BFGS: 852 09:23:20 -1467.066955 0.669207 BFGS: 853 09:23:21 -1467.066958 0.667460 BFGS: 854 09:23:21 -1467.066960 0.666517 BFGS: 855 09:23:21 -1467.066970 0.663627 BFGS: 856 09:23:21 -1467.066993 0.659773 BFGS: 857 09:23:21 -1467.067056 0.653212 BFGS: 858 09:23:21 -1467.067207 0.643860 BFGS: 859 09:23:22 -1467.067538 0.632832 BFGS: 860 09:23:22 -1467.067895 0.628642 BFGS: 861 09:23:22 -1467.068276 0.629106 BFGS: 862 09:23:22 -1467.068650 0.633359 BFGS: 863 09:23:22 -1467.068973 0.641201 BFGS: 864 09:23:23 -1467.069190 0.653260 BFGS: 865 09:23:23 -1467.069237 0.663395 BFGS: 866 09:23:23 -1467.069240 0.664728 BFGS: 867 09:23:23 -1467.069241 0.665541 BFGS: 868 09:23:24 -1467.069241 0.665603 BFGS: 869 09:23:24 -1467.069243 0.666032 BFGS: 870 09:23:24 -1467.069247 0.666459 BFGS: 871 09:23:24 -1467.069258 0.667254 BFGS: 872 09:23:24 -1467.069285 0.668402 BFGS: 873 09:23:25 -1467.069357 0.674486 BFGS: 874 09:23:25 -1467.069546 0.690830 BFGS: 875 09:23:25 -1467.070048 0.717623 BFGS: 876 09:23:25 -1467.071020 0.746825 BFGS: 877 09:23:26 -1467.072794 0.777895 BFGS: 878 09:23:26 -1467.075747 0.810562 BFGS: 879 09:23:26 -1467.080315 0.844353 BFGS: 880 09:23:26 -1467.087020 0.878545 BFGS: 881 09:23:26 -1467.096501 0.912003 BFGS: 882 09:23:26 -1467.109523 0.942919 BFGS: 883 09:23:26 -1467.126957 0.968407 BFGS: 884 09:23:26 -1467.149637 0.983955 BFGS: 885 09:23:27 -1467.178019 0.984723 BFGS: 886 09:23:27 -1467.211731 0.956742 BFGS: 887 09:23:27 -1467.248087 0.892719 BFGS: 888 09:23:27 -1467.283586 0.789557 BFGS: 889 09:23:27 -1467.313530 0.655607 BFGS: 890 09:23:27 -1467.334756 0.504502 BFGS: 891 09:23:27 -1467.347070 0.317171 BFGS: 892 09:23:28 -1467.352381 0.130935 BFGS: 893 09:23:28 -1467.354297 0.027378 BFGS: 894 09:23:28 -1467.354769 0.009423 BFGS: 895 09:23:28 -1467.354791 0.002435 BFGS: 896 09:23:29 -1467.354792 0.000263 BFGS: 897 09:23:29 -1467.354792 0.000061 BFGS: 898 09:23:29 -1467.354792 0.000013 BFGS: 899 09:23:29 -1467.354792 0.000001 BFGS: 900 09:23:30 -1467.354792 0.000000 BFGS: 901 09:23:30 -1467.354792 0.000000 BFGS: 902 09:23:30 -1467.354792 0.000000 Minimization converged after 902 steps. Maximum force component: 9.435207177810413e-09 eV/Angstrom Maximum stress component: 5.711978247716148e-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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20663444 0.84043249 0.67719716] [0.15956751 0.36620195 0.67719716] [0.63379805 0.79336556 0.67719716] [0.87330111 0.17376582 0.0105305 ] [0.82623418 0.69953528 0.0105305 ] [0.30046472 0.12669889 0.0105305 ] [0.53996777 0.50709915 0.34386383] [0.49290085 0.03286862 0.34386383] [0.96713138 0.46003223 0.34386383] [0.79336556 0.15956751 0.32280284] [0.84043249 0.63379805 0.32280284] [0.36620195 0.20663444 0.32280284] [0.46003223 0.49290085 0.65613617] [0.50709915 0.96713138 0.65613617] [0.03286862 0.53996777 0.65613617] [0.12669889 0.82623418 0.9894695 ] [0.17376582 0.30046472 0.9894695 ] [0.69953528 0.87330111 0.9894695 ] [0.35041259 0.88527488 0.47795574] [0.11472512 0.46513771 0.47795574] [0.53486229 0.64958741 0.47795574] [0.01707926 0.21860821 0.81128907] [0.78139179 0.79847105 0.81128907] [0.20152895 0.98292074 0.81128907] [0.68374592 0.55194154 0.14462241] [0.44805846 0.13180438 0.14462241] [0.86819562 0.31625408 0.14462241] [0.64958741 0.11472512 0.52204426] [0.88527488 0.53486229 0.52204426] [0.46513771 0.35041259 0.52204426] [0.31625408 0.44805846 0.85537759] [0.55194154 0.86819562 0.85537759] [0.13180438 0.68374592 0.85537759] [0.98292074 0.78139179 0.18871093] [0.21860821 0.20152895 0.18871093] [0.79847105 0.01707926 0.18871093] [0.44482786 0.1360277 0.67318115] [0.8639723 0.30880015 0.67318115] [0.69119985 0.55517214 0.67318115] [0.11149453 0.46936104 0.00651449] [0.53063896 0.64213349 0.00651449] [0.35786651 0.88850547 0.00651449] [0.77816119 0.80269437 0.33984782] [0.19730563 0.97546682 0.33984782] [0.02453318 0.22183881 0.33984782] [0.55517214 0.8639723 0.32681885] [0.1360277 0.69119985 0.32681885] [0.30880015 0.44482786 0.32681885] [0.22183881 0.19730563 0.66015218] [0.80269437 0.02453318 0.66015218] [0.97546682 0.77816119 0.66015218] [0.88850547 0.53063896 0.99348551] [0.46936104 0.35786651 0.99348551] [0.64213349 0.11149453 0.99348551]] cellpar = Cell([[8.120466061486791, -0.16020892133561462, -9.187907884342238e-17], [-3.9214880349538466, 7.112634360484598, 2.5623924262827124e-16], [-5.970250969054862e-17, 4.864749592969347e-16, 3.78993425820379]]) forces = [[-7.92069794e-09 -5.15136310e-09 5.05430698e-09] [ 8.42156028e-09 -4.28384408e-09 5.05430698e-09] [-5.00862341e-10 9.43520718e-09 5.05430698e-09] [-7.92069794e-09 -5.15136310e-09 5.05430698e-09] [ 8.42156028e-09 -4.28384408e-09 5.05430698e-09] [-5.00862341e-10 9.43520718e-09 5.05430698e-09] [-7.92069794e-09 -5.15136310e-09 5.05430698e-09] [ 8.42156028e-09 -4.28384408e-09 5.05430698e-09] [-5.00862341e-10 9.43520718e-09 5.05430698e-09] [ 7.92069794e-09 5.15136310e-09 -5.05430698e-09] [-8.42156028e-09 4.28384408e-09 -5.05430698e-09] [ 5.00862341e-10 -9.43520718e-09 -5.05430698e-09] [ 7.92069794e-09 5.15136310e-09 -5.05430698e-09] [-8.42156028e-09 4.28384408e-09 -5.05430698e-09] [ 5.00862341e-10 -9.43520718e-09 -5.05430698e-09] [ 7.92069794e-09 5.15136310e-09 -5.05430698e-09] [-8.42156028e-09 4.28384408e-09 -5.05430698e-09] [ 5.00862341e-10 -9.43520718e-09 -5.05430698e-09] [ 5.66096556e-09 -1.69678177e-09 1.05080498e-10] [-1.36102666e-09 5.75093087e-09 1.05080498e-10] [-4.29993890e-09 -4.05414910e-09 1.05080498e-10] [ 5.66096556e-09 -1.69678177e-09 1.05080498e-10] [-1.36102666e-09 5.75093087e-09 1.05080498e-10] [-4.29993890e-09 -4.05414910e-09 1.05080498e-10] [ 5.66096556e-09 -1.69678177e-09 1.05080498e-10] [-1.36102666e-09 5.75093087e-09 1.05080498e-10] [-4.29993890e-09 -4.05414910e-09 1.05080498e-10] [-5.66096556e-09 1.69678177e-09 -1.05080498e-10] [ 1.36102666e-09 -5.75093087e-09 -1.05080498e-10] [ 4.29993890e-09 4.05414910e-09 -1.05080498e-10] [-5.66096556e-09 1.69678177e-09 -1.05080498e-10] [ 1.36102666e-09 -5.75093087e-09 -1.05080498e-10] [ 4.29993890e-09 4.05414910e-09 -1.05080498e-10] [-5.66096556e-09 1.69678177e-09 -1.05080498e-10] [ 1.36102666e-09 -5.75093087e-09 -1.05080498e-10] [ 4.29993890e-09 4.05414910e-09 -1.05080498e-10] [ 5.86407007e-11 3.66438050e-09 6.82251557e-09] [-3.20276696e-09 -1.78140592e-09 6.82251557e-09] [ 3.14412625e-09 -1.88297459e-09 6.82251557e-09] [ 5.86407007e-11 3.66438050e-09 6.82251557e-09] [-3.20276696e-09 -1.78140592e-09 6.82251557e-09] [ 3.14412625e-09 -1.88297459e-09 6.82251557e-09] [ 5.86407007e-11 3.66438050e-09 6.82251557e-09] [-3.20276696e-09 -1.78140592e-09 6.82251557e-09] [ 3.14412625e-09 -1.88297459e-09 6.82251557e-09] [-5.86407007e-11 -3.66438050e-09 -6.82251557e-09] [ 3.20276696e-09 1.78140592e-09 -6.82251557e-09] [-3.14412625e-09 1.88297459e-09 -6.82251557e-09] [-5.86407007e-11 -3.66438050e-09 -6.82251557e-09] [ 3.20276696e-09 1.78140592e-09 -6.82251557e-09] [-3.14412625e-09 1.88297459e-09 -6.82251557e-09] [-5.86407007e-11 -3.66438050e-09 -6.82251557e-09] [ 3.20276696e-09 1.78140592e-09 -6.82251557e-09] [-3.14412625e-09 1.88297459e-09 -6.82251557e-09]] stress = [-5.71197825e-10 -5.71197825e-10 -5.05860088e-10 7.31044955e-26 -1.99668762e-26 -4.55810164e-26] energy per atom = -27.173236882606673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0