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 19:25:48 -221.052381 22.7749 BFGS: 1 19:25:48 -246.684748 18.9804 BFGS: 2 19:25:48 -271.497090 16.3500 BFGS: 3 19:25:49 -296.090501 12.8368 BFGS: 4 19:25:49 -313.576960 13.0462 BFGS: 5 19:25:49 -330.901323 9.0160 BFGS: 6 19:25:49 -342.859237 6.6881 BFGS: 7 19:25:49 -350.296755 4.4891 BFGS: 8 19:25:49 -353.644761 3.5163 BFGS: 9 19:25:49 -354.640209 3.3635 BFGS: 10 19:25:49 -355.534404 4.0675 BFGS: 11 19:25:49 -356.391808 4.4145 BFGS: 12 19:25:49 -357.260635 4.6745 BFGS: 13 19:25:49 -358.143383 4.9247 BFGS: 14 19:25:49 -359.102935 5.1505 BFGS: 15 19:25:49 -360.195430 5.3263 BFGS: 16 19:25:49 -361.447796 5.4715 BFGS: 17 19:25:49 -362.899450 5.6083 BFGS: 18 19:25:49 -364.578582 5.7244 BFGS: 19 19:25:49 -366.503653 5.8410 BFGS: 20 19:25:49 -368.708786 5.9595 BFGS: 21 19:25:49 -371.245388 6.0808 BFGS: 22 19:25:49 -374.180392 6.2053 BFGS: 23 19:25:49 -377.601074 6.3434 BFGS: 24 19:25:49 -381.629875 6.4976 BFGS: 25 19:25:49 -386.431830 6.6686 BFGS: 26 19:25:49 -392.221673 6.8697 BFGS: 27 19:25:49 -399.222411 7.2854 BFGS: 28 19:25:49 -407.507889 7.6439 BFGS: 29 19:25:49 -416.466439 7.7859 BFGS: 30 19:25:49 -423.510188 7.4984 BFGS: 31 19:25:49 -427.071495 7.0299 BFGS: 32 19:25:49 -429.284424 6.6737 BFGS: 33 19:25:49 -431.100591 6.4067 BFGS: 34 19:25:49 -432.751105 6.1867 BFGS: 35 19:25:49 -434.317240 5.9997 BFGS: 36 19:25:49 -435.833895 5.8373 BFGS: 37 19:25:49 -437.317509 5.6873 BFGS: 38 19:25:50 -438.776425 5.5546 BFGS: 39 19:25:50 -440.207432 5.4591 BFGS: 40 19:25:50 -441.609861 5.5719 BFGS: 41 19:25:50 -442.981773 5.6303 BFGS: 42 19:25:50 -444.320816 5.6431 BFGS: 43 19:25:50 -445.624753 5.6191 BFGS: 44 19:25:50 -446.892772 5.5611 BFGS: 45 19:25:50 -448.121199 5.4690 BFGS: 46 19:25:50 -449.311237 5.3520 BFGS: 47 19:25:50 -450.458227 5.2129 BFGS: 48 19:25:50 -451.561353 5.0552 BFGS: 49 19:25:50 -452.620425 4.8823 BFGS: 50 19:25:50 -453.635885 4.6973 BFGS: 51 19:25:50 -454.608746 4.5026 BFGS: 52 19:25:50 -455.540547 4.3007 BFGS: 53 19:25:50 -456.433290 4.0934 BFGS: 54 19:25:50 -457.289392 3.8823 BFGS: 55 19:25:50 -458.111631 3.6687 BFGS: 56 19:25:50 -458.903105 3.4537 BFGS: 57 19:25:50 -459.666025 3.2384 BFGS: 58 19:25:50 -460.385951 3.1821 BFGS: 59 19:25:50 -461.069651 3.1830 BFGS: 60 19:25:50 -461.723041 3.1872 BFGS: 61 19:25:50 -462.352370 3.2026 BFGS: 62 19:25:50 -462.962500 3.2153 BFGS: 63 19:25:50 -463.558858 3.2390 BFGS: 64 19:25:50 -464.144136 3.2607 BFGS: 65 19:25:50 -464.722152 3.2874 BFGS: 66 19:25:50 -465.295729 3.3216 BFGS: 67 19:25:50 -465.867006 3.3616 BFGS: 68 19:25:50 -466.437149 3.4031 BFGS: 69 19:25:50 -467.007361 3.4497 BFGS: 70 19:25:51 -467.576879 3.5031 BFGS: 71 19:25:51 -468.144765 3.5625 BFGS: 72 19:25:51 -468.709051 3.6232 BFGS: 73 19:25:51 -469.269516 3.6869 BFGS: 74 19:25:51 -469.825653 3.7595 BFGS: 75 19:25:51 -470.377000 3.8273 BFGS: 76 19:25:51 -470.923253 3.8963 BFGS: 77 19:25:51 -471.464099 3.9660 BFGS: 78 19:25:51 -471.999459 4.0362 BFGS: 79 19:25:51 -472.529263 4.1066 BFGS: 80 19:25:51 -473.053518 4.1770 BFGS: 81 19:25:51 -473.572265 4.2472 BFGS: 82 19:25:51 -474.085587 4.3172 BFGS: 83 19:25:51 -474.593591 4.3869 BFGS: 84 19:25:51 -475.096550 4.4619 BFGS: 85 19:25:51 -475.594219 4.5306 BFGS: 86 19:25:51 -476.087229 4.5990 BFGS: 87 19:25:51 -476.575569 4.6671 BFGS: 88 19:25:51 -477.059946 4.7350 BFGS: 89 19:25:51 -477.540748 4.8028 BFGS: 90 19:25:51 -478.017206 4.9352 BFGS: 91 19:25:51 -478.489868 5.1876 BFGS: 92 19:25:51 -478.958854 5.4401 BFGS: 93 19:25:51 -479.424917 5.6917 BFGS: 94 19:25:51 -479.887779 5.9435 BFGS: 95 19:25:51 -480.347681 6.1958 BFGS: 96 19:25:51 -480.805436 6.4477 BFGS: 97 19:25:51 -481.260616 6.6999 BFGS: 98 19:25:51 -481.713372 6.9528 BFGS: 99 19:25:51 -482.164977 7.2117 BFGS: 100 19:25:51 -482.615503 7.4652 BFGS: 101 19:25:52 -483.063974 7.7229 BFGS: 102 19:25:52 -483.510857 7.9813 BFGS: 103 19:25:52 -483.956243 8.2410 BFGS: 104 19:25:52 -484.400300 8.5017 BFGS: 105 19:25:52 -484.843514 8.7634 BFGS: 106 19:25:52 -485.285037 9.0266 BFGS: 107 19:25:52 -485.725889 9.2906 BFGS: 108 19:25:52 -486.166102 9.5561 BFGS: 109 19:25:52 -486.605911 9.8230 BFGS: 110 19:25:52 -487.045451 10.0956 BFGS: 111 19:25:52 -487.485351 10.3635 BFGS: 112 19:25:52 -487.924093 10.6309 BFGS: 113 19:25:52 -488.362412 10.8988 BFGS: 114 19:25:52 -488.800490 11.1686 BFGS: 115 19:25:52 -489.238502 11.4408 BFGS: 116 19:25:52 -489.676532 11.7159 BFGS: 117 19:25:52 -490.114611 11.9942 BFGS: 118 19:25:52 -490.552750 12.2754 BFGS: 119 19:25:52 -490.991255 12.5566 BFGS: 120 19:25:52 -491.430521 12.8380 BFGS: 121 19:25:52 -491.870118 13.1266 BFGS: 122 19:25:52 -492.309734 13.4151 BFGS: 123 19:25:52 -492.749263 13.7049 BFGS: 124 19:25:52 -493.188861 13.9961 BFGS: 125 19:25:52 -493.629087 14.2889 BFGS: 126 19:25:52 -494.069095 14.5827 BFGS: 127 19:25:52 -494.508825 14.8778 BFGS: 128 19:25:52 -494.948267 15.1744 BFGS: 129 19:25:52 -495.387419 15.4722 BFGS: 130 19:25:52 -495.826278 15.7715 BFGS: 131 19:25:53 -496.265538 16.0722 BFGS: 132 19:25:53 -496.704842 16.3738 BFGS: 133 19:25:53 -497.144123 16.6768 BFGS: 134 19:25:53 -497.583185 16.9828 BFGS: 135 19:25:53 -498.022143 17.2899 BFGS: 136 19:25:53 -498.460966 17.5985 BFGS: 137 19:25:53 -498.899695 17.9088 BFGS: 138 19:25:53 -499.338378 18.2210 BFGS: 139 19:25:53 -499.777205 18.5348 BFGS: 140 19:25:53 -500.215812 18.8507 BFGS: 141 19:25:53 -500.658060 19.1431 BFGS: 142 19:25:53 -501.102970 19.4554 BFGS: 143 19:25:53 -501.557418 19.7426 BFGS: 144 19:25:53 -502.044047 20.0914 BFGS: 145 19:25:53 -502.461275 20.4577 BFGS: 146 19:25:53 -502.873846 20.8494 BFGS: 147 19:25:53 -503.296152 21.1919 BFGS: 148 19:25:53 -503.725148 21.5084 BFGS: 149 19:25:53 -504.157653 21.8120 BFGS: 150 19:25:53 -504.591671 22.1088 BFGS: 151 19:25:53 -505.027528 22.3966 BFGS: 152 19:25:53 -505.469110 22.6181 BFGS: 153 19:25:53 -505.901657 22.9708 BFGS: 154 19:25:53 -506.336032 23.3108 BFGS: 155 19:25:53 -506.772441 23.6418 BFGS: 156 19:25:53 -507.209115 23.9706 BFGS: 157 19:25:53 -507.648428 24.2962 BFGS: 158 19:25:53 -508.092134 24.6184 BFGS: 159 19:25:53 -508.541158 24.9385 BFGS: 160 19:25:54 -508.995935 25.2580 BFGS: 161 19:25:54 -509.456614 25.5786 BFGS: 162 19:25:54 -509.923158 25.9017 BFGS: 163 19:25:54 -510.395386 26.2281 BFGS: 164 19:25:54 -510.872986 26.5583 BFGS: 165 19:25:54 -511.355502 26.8925 BFGS: 166 19:25:54 -511.824749 27.2153 BFGS: 167 19:25:54 -512.277357 27.5281 BFGS: 168 19:25:54 -512.716142 27.8321 BFGS: 169 19:25:54 -513.143348 28.1284 BFGS: 170 19:25:54 -513.561104 28.4178 BFGS: 171 19:25:54 -513.971530 28.7012 BFGS: 172 19:25:54 -514.374418 28.9811 BFGS: 173 19:25:54 -514.773383 29.2555 BFGS: 174 19:25:54 -515.169533 29.5247 BFGS: 175 19:25:54 -515.564114 29.7892 BFGS: 176 19:25:54 -515.956324 30.0491 BFGS: 177 19:25:54 -516.348864 30.3051 BFGS: 178 19:25:54 -516.741742 30.5570 BFGS: 179 19:25:54 -517.134785 30.8044 BFGS: 180 19:25:54 -517.530277 31.0471 BFGS: 181 19:25:54 -517.927703 31.2897 BFGS: 182 19:25:54 -518.331211 31.5218 BFGS: 183 19:25:54 -518.737102 31.7531 BFGS: 184 19:25:54 -519.145833 31.9834 BFGS: 185 19:25:54 -519.557528 32.2115 BFGS: 186 19:25:54 -519.972170 32.4359 BFGS: 187 19:25:55 -520.389729 32.6549 BFGS: 188 19:25:55 -520.810790 32.8677 BFGS: 189 19:25:55 -521.237551 33.0713 BFGS: 190 19:25:55 -521.667361 33.2648 BFGS: 191 19:25:55 -522.100608 33.4462 BFGS: 192 19:25:55 -522.537791 33.6128 BFGS: 193 19:25:55 -522.979740 33.7611 BFGS: 194 19:25:55 -523.431712 33.8895 BFGS: 195 19:25:55 -523.894839 33.9882 BFGS: 196 19:25:55 -524.370082 34.0481 BFGS: 197 19:25:55 -524.865934 34.0615 BFGS: 198 19:25:55 -525.397553 34.0197 BFGS: 199 19:25:55 -525.991553 33.9175 BFGS: 200 19:25:55 -526.692951 33.7563 BFGS: 201 19:25:55 -527.580845 33.5389 BFGS: 202 19:25:55 -528.816364 33.2808 BFGS: 203 19:25:55 -530.172079 33.0714 BFGS: 204 19:25:55 -531.496007 32.9592 BFGS: 205 19:25:55 -532.817492 32.8969 BFGS: 206 19:25:55 -534.080094 32.8913 BFGS: 207 19:25:55 -535.357362 32.8911 BFGS: 208 19:25:55 -536.585685 32.9010 BFGS: 209 19:25:55 -537.859007 32.8748 BFGS: 210 19:25:55 -539.105668 32.8278 BFGS: 211 19:25:55 -540.418796 32.6929 BFGS: 212 19:25:56 -541.743298 32.4967 BFGS: 213 19:25:56 -543.109790 32.1974 BFGS: 214 19:25:56 -544.523820 31.7684 BFGS: 215 19:25:56 -545.989704 31.1885 BFGS: 216 19:25:56 -547.515816 30.4526 BFGS: 217 19:25:56 -549.241339 29.4304 BFGS: 218 19:25:56 -551.029041 28.0898 BFGS: 219 19:25:56 -552.296720 27.3482 BFGS: 220 19:25:56 -553.304260 26.9875 BFGS: 221 19:25:56 -554.242100 26.7928 BFGS: 222 19:25:56 -555.150722 27.1876 BFGS: 223 19:25:56 -556.044909 27.7097 BFGS: 224 19:25:56 -556.930647 28.2237 BFGS: 225 19:25:56 -557.809010 28.7357 BFGS: 226 19:25:56 -558.681177 29.2483 BFGS: 227 19:25:56 -559.548331 29.7628 BFGS: 228 19:25:56 -560.412116 30.2801 BFGS: 229 19:25:56 -561.248279 30.7701 BFGS: 230 19:25:56 -562.130958 31.2723 BFGS: 231 19:25:56 -563.037301 31.9484 BFGS: 232 19:25:56 -564.128736 32.4453 BFGS: 233 19:25:56 -564.889338 33.0551 BFGS: 234 19:25:56 -565.638229 33.6091 BFGS: 235 19:25:56 -566.504710 33.9992 BFGS: 236 19:25:57 -567.371352 34.4026 BFGS: 237 19:25:57 -568.295278 34.7487 BFGS: 238 19:25:57 -569.289715 35.0426 BFGS: 239 19:25:57 -570.358216 35.2932 BFGS: 240 19:25:57 -571.516988 35.5052 BFGS: 241 19:25:57 -572.800236 35.6530 BFGS: 242 19:25:57 -574.213244 35.7697 BFGS: 243 19:25:57 -575.782927 35.8376 BFGS: 244 19:25:57 -577.562766 35.8269 BFGS: 245 19:25:57 -579.602927 35.7117 BFGS: 246 19:25:57 -582.013142 35.4232 BFGS: 247 19:25:57 -585.024937 34.8008 BFGS: 248 19:25:57 -588.719699 33.5515 BFGS: 249 19:25:57 -591.566498 33.0451 BFGS: 250 19:25:57 -594.634988 32.5914 BFGS: 251 19:25:57 -598.011939 32.1324 BFGS: 252 19:25:57 -601.679774 31.6608 BFGS: 253 19:25:57 -605.611504 31.1732 BFGS: 254 19:25:57 -609.754145 30.6794 BFGS: 255 19:25:57 -614.045336 30.1923 BFGS: 256 19:25:57 -618.421056 29.7262 BFGS: 257 19:25:57 -622.822972 29.2931 BFGS: 258 19:25:57 -627.208974 28.8965 BFGS: 259 19:25:57 -631.549700 28.5402 BFGS: 260 19:25:58 -635.863259 28.2034 BFGS: 261 19:25:58 -640.201802 27.8538 BFGS: 262 19:25:58 -644.664749 27.4417 BFGS: 263 19:25:58 -649.583440 26.8062 BFGS: 264 19:25:58 -655.726051 25.5016 BFGS: 265 19:25:58 -662.714071 23.8247 BFGS: 266 19:25:58 -669.055902 22.4407 BFGS: 267 19:25:58 -674.912186 21.1249 BFGS: 268 19:25:58 -680.171061 20.7739 BFGS: 269 19:25:58 -685.049256 20.8314 BFGS: 270 19:25:58 -689.457936 20.9167 BFGS: 271 19:25:58 -693.615927 21.0011 BFGS: 272 19:25:58 -697.422211 21.1151 BFGS: 273 19:25:58 -701.042919 21.2300 BFGS: 274 19:25:58 -704.409322 21.3524 BFGS: 275 19:25:58 -707.644233 21.4709 BFGS: 276 19:25:58 -710.702737 21.5952 BFGS: 277 19:25:58 -713.642636 21.7165 BFGS: 278 19:25:58 -716.462348 21.8387 BFGS: 279 19:25:58 -719.190614 21.9576 BFGS: 280 19:25:58 -721.833786 22.0745 BFGS: 281 19:25:58 -724.411750 22.1873 BFGS: 282 19:25:58 -726.931223 22.2960 BFGS: 283 19:25:58 -729.417024 22.3997 BFGS: 284 19:25:59 -731.877456 22.5062 BFGS: 285 19:25:59 -734.307729 22.5967 BFGS: 286 19:25:59 -736.775067 22.6829 BFGS: 287 19:25:59 -739.296071 22.7629 BFGS: 288 19:25:59 -741.850403 22.8320 BFGS: 289 19:25:59 -744.589350 22.9180 BFGS: 290 19:25:59 -747.323204 22.9870 BFGS: 291 19:25:59 -750.109081 23.0230 BFGS: 292 19:25:59 -753.025361 23.0232 BFGS: 293 19:25:59 -755.817116 23.0758 BFGS: 294 19:25:59 -758.715622 23.1169 BFGS: 295 19:25:59 -761.766053 23.1475 BFGS: 296 19:25:59 -765.027976 23.1573 BFGS: 297 19:25:59 -768.562411 23.1626 BFGS: 298 19:25:59 -772.404629 23.1165 BFGS: 299 19:25:59 -776.363112 23.0344 BFGS: 300 19:25:59 -780.031926 22.9263 BFGS: 301 19:25:59 -783.498473 22.8021 BFGS: 302 19:25:59 -786.825398 22.6615 BFGS: 303 19:25:59 -790.057036 22.5133 BFGS: 304 19:25:59 -793.186298 22.3566 BFGS: 305 19:25:59 -796.222895 22.1953 BFGS: 306 19:26:00 -799.146507 22.0330 BFGS: 307 19:26:00 -801.963185 21.8690 BFGS: 308 19:26:00 -804.646465 21.7063 BFGS: 309 19:26:00 -807.211685 21.5428 BFGS: 310 19:26:00 -809.635857 21.3817 BFGS: 311 19:26:00 -811.947076 21.2201 BFGS: 312 19:26:00 -814.122485 21.0661 BFGS: 313 19:26:00 -816.198280 20.9072 BFGS: 314 19:26:00 -818.153653 20.7609 BFGS: 315 19:26:00 -820.035101 20.6120 BFGS: 316 19:26:00 -821.806597 20.4638 BFGS: 317 19:26:00 -823.534272 20.3133 BFGS: 318 19:26:00 -825.157742 20.1728 BFGS: 319 19:26:00 -826.760905 20.0277 BFGS: 320 19:26:00 -828.271245 19.8981 BFGS: 321 19:26:00 -829.771466 19.7604 BFGS: 322 19:26:00 -831.200784 19.6309 BFGS: 323 19:26:00 -832.616037 19.5014 BFGS: 324 19:26:00 -833.983556 19.3778 BFGS: 325 19:26:00 -835.334053 19.2560 BFGS: 326 19:26:00 -836.652237 19.1385 BFGS: 327 19:26:01 -837.953417 19.0232 BFGS: 328 19:26:01 -839.231342 18.9152 BFGS: 329 19:26:01 -840.493276 18.8053 BFGS: 330 19:26:01 -841.735887 18.6975 BFGS: 331 19:26:01 -842.962461 18.5913 BFGS: 332 19:26:01 -844.170882 18.4864 BFGS: 333 19:26:01 -845.361789 18.3822 BFGS: 334 19:26:01 -846.532941 18.2790 BFGS: 335 19:26:01 -847.680428 18.1878 BFGS: 336 19:26:01 -848.801919 18.0889 BFGS: 337 19:26:01 -849.889298 17.9927 BFGS: 338 19:26:01 -850.942402 17.8859 BFGS: 339 19:26:01 -851.962991 17.7804 BFGS: 340 19:26:01 -852.961755 17.6807 BFGS: 341 19:26:01 -853.950844 17.5830 BFGS: 342 19:26:01 -854.946004 17.4905 BFGS: 343 19:26:01 -855.939075 17.4017 BFGS: 344 19:26:01 -856.931143 17.3158 BFGS: 345 19:26:01 -857.921237 17.2323 BFGS: 346 19:26:01 -858.909667 17.1509 BFGS: 347 19:26:01 -859.895943 17.0713 BFGS: 348 19:26:02 -860.880328 16.9931 BFGS: 349 19:26:02 -861.862612 16.9162 BFGS: 350 19:26:02 -862.843037 16.8404 BFGS: 351 19:26:02 -863.821553 16.7656 BFGS: 352 19:26:02 -864.798829 16.6993 BFGS: 353 19:26:02 -865.759213 16.6263 BFGS: 354 19:26:02 -866.730863 16.5540 BFGS: 355 19:26:02 -867.703939 16.4821 BFGS: 356 19:26:02 -868.676713 16.4106 BFGS: 357 19:26:02 -869.648943 16.3392 BFGS: 358 19:26:02 -870.620470 16.2681 BFGS: 359 19:26:02 -871.591552 16.1971 BFGS: 360 19:26:02 -872.562264 16.1262 BFGS: 361 19:26:02 -873.532940 16.0553 BFGS: 362 19:26:02 -874.503707 15.9843 BFGS: 363 19:26:02 -875.474912 15.9131 BFGS: 364 19:26:02 -876.446693 15.8418 BFGS: 365 19:26:02 -877.419402 15.7700 BFGS: 366 19:26:02 -878.393165 15.6979 BFGS: 367 19:26:02 -879.368337 15.6252 BFGS: 368 19:26:03 -880.345016 15.5520 BFGS: 369 19:26:03 -881.323559 15.4781 BFGS: 370 19:26:03 -882.304005 15.4035 BFGS: 371 19:26:03 -883.286722 15.3280 BFGS: 372 19:26:03 -884.271658 15.2517 BFGS: 373 19:26:03 -885.259206 15.1743 BFGS: 374 19:26:03 -886.249168 15.0961 BFGS: 375 19:26:03 -887.242083 15.0155 BFGS: 376 19:26:03 -888.239678 14.9345 BFGS: 377 19:26:03 -889.240410 14.8517 BFGS: 378 19:26:03 -890.242514 14.7712 BFGS: 379 19:26:03 -891.239434 14.6866 BFGS: 380 19:26:03 -892.239709 14.6094 BFGS: 381 19:26:03 -893.238605 14.5226 BFGS: 382 19:26:03 -894.240473 14.4372 BFGS: 383 19:26:03 -895.248923 14.3473 BFGS: 384 19:26:03 -896.259889 14.2587 BFGS: 385 19:26:03 -897.276185 14.1757 BFGS: 386 19:26:03 -898.283515 14.0958 BFGS: 387 19:26:03 -899.283135 14.0037 BFGS: 388 19:26:04 -900.290134 13.9109 BFGS: 389 19:26:04 -901.305000 13.8151 BFGS: 390 19:26:04 -902.325530 13.7183 BFGS: 391 19:26:04 -903.351038 13.6190 BFGS: 392 19:26:04 -904.379998 13.5185 BFGS: 393 19:26:04 -905.411729 13.4159 BFGS: 394 19:26:04 -906.445101 13.3122 BFGS: 395 19:26:04 -907.479567 13.2068 BFGS: 396 19:26:04 -908.514531 13.1071 BFGS: 397 19:26:04 -909.540388 13.0007 BFGS: 398 19:26:04 -910.567885 12.8932 BFGS: 399 19:26:04 -911.597001 12.7848 BFGS: 400 19:26:04 -912.613053 12.6753 BFGS: 401 19:26:04 -913.635350 12.5748 BFGS: 402 19:26:04 -914.651051 12.4651 BFGS: 403 19:26:04 -915.671640 12.5338 BFGS: 404 19:26:04 -916.695988 12.6443 BFGS: 405 19:26:04 -917.722613 12.7514 BFGS: 406 19:26:04 -918.750320 12.8543 BFGS: 407 19:26:05 -919.778218 12.9532 BFGS: 408 19:26:05 -920.805616 13.0475 BFGS: 409 19:26:05 -921.832044 13.1375 BFGS: 410 19:26:05 -922.857151 13.2226 BFGS: 411 19:26:05 -923.880742 13.3032 BFGS: 412 19:26:05 -924.902675 13.3787 BFGS: 413 19:26:05 -925.922911 13.4496 BFGS: 414 19:26:05 -926.941402 13.5150 BFGS: 415 19:26:05 -927.958179 13.5759 BFGS: 416 19:26:05 -928.973247 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6.7528 BFGS: 720 19:26:25 -1374.013008 6.8935 BFGS: 721 19:26:25 -1374.344754 7.0163 BFGS: 722 19:26:25 -1374.730091 7.1179 BFGS: 723 19:26:25 -1375.188217 7.1908 BFGS: 724 19:26:25 -1375.733099 7.2326 BFGS: 725 19:26:26 -1376.396939 7.2333 BFGS: 726 19:26:26 -1377.212973 7.1874 BFGS: 727 19:26:26 -1378.222188 7.0843 BFGS: 728 19:26:26 -1379.431143 6.9224 BFGS: 729 19:26:26 -1380.875291 6.7958 BFGS: 730 19:26:26 -1382.586476 6.9436 BFGS: 731 19:26:26 -1384.583485 7.1010 BFGS: 732 19:26:26 -1386.870573 7.2491 BFGS: 733 19:26:26 -1389.437255 7.4021 BFGS: 734 19:26:26 -1392.250539 7.5567 BFGS: 735 19:26:26 -1395.247634 7.7023 BFGS: 736 19:26:26 -1398.378683 7.8272 BFGS: 737 19:26:26 -1401.586498 7.9372 BFGS: 738 19:26:27 -1404.786136 8.0205 BFGS: 739 19:26:27 -1407.928906 8.0973 BFGS: 740 19:26:27 -1410.992557 8.1493 BFGS: 741 19:26:27 -1413.954668 8.1887 BFGS: 742 19:26:27 -1416.801076 8.2433 BFGS: 743 19:26:27 -1419.487647 8.2816 BFGS: 744 19:26:27 -1422.017673 8.3296 BFGS: 745 19:26:27 -1424.365502 8.3820 BFGS: 746 19:26:27 -1426.523513 8.4434 BFGS: 747 19:26:27 -1428.472138 8.5044 BFGS: 748 19:26:27 -1430.211653 8.5732 BFGS: 749 19:26:27 -1431.729136 8.6508 BFGS: 750 19:26:28 -1433.024452 8.7093 BFGS: 751 19:26:28 -1434.103286 8.9203 BFGS: 752 19:26:28 -1434.966063 9.6758 BFGS: 753 19:26:28 -1435.625910 10.3806 BFGS: 754 19:26:28 -1436.109824 11.0135 BFGS: 755 19:26:28 -1436.469899 11.5382 BFGS: 756 19:26:28 -1436.779651 11.9014 BFGS: 757 19:26:28 -1437.129591 12.0881 BFGS: 758 19:26:28 -1437.555304 12.1227 BFGS: 759 19:26:28 -1438.065466 12.0486 BFGS: 760 19:26:28 -1438.644125 11.8862 BFGS: 761 19:26:28 -1439.288672 11.6526 BFGS: 762 19:26:29 -1439.978596 11.3571 BFGS: 763 19:26:29 -1440.708743 11.0173 BFGS: 764 19:26:29 -1441.448107 10.6226 BFGS: 765 19:26:29 -1442.174437 10.1992 BFGS: 766 19:26:29 -1442.875481 9.7488 BFGS: 767 19:26:29 -1443.546592 9.2625 BFGS: 768 19:26:29 -1444.174518 8.7563 BFGS: 769 19:26:29 -1444.752636 8.2234 BFGS: 770 19:26:29 -1445.271146 7.6826 BFGS: 771 19:26:29 -1445.731029 7.1202 BFGS: 772 19:26:29 -1446.130899 6.5472 BFGS: 773 19:26:29 -1446.458784 6.1050 BFGS: 774 19:26:30 -1446.731854 5.8083 BFGS: 775 19:26:30 -1446.943910 5.5087 BFGS: 776 19:26:30 -1447.097160 5.2012 BFGS: 777 19:26:30 -1447.195160 4.8917 BFGS: 778 19:26:30 -1447.243038 4.6351 BFGS: 779 19:26:30 -1447.269320 4.5636 BFGS: 780 19:26:30 -1447.367190 4.5368 BFGS: 781 19:26:30 -1447.525959 4.6098 BFGS: 782 19:26:30 -1447.669210 4.7697 BFGS: 783 19:26:30 -1447.810215 4.8901 BFGS: 784 19:26:30 -1447.951170 4.9696 BFGS: 785 19:26:31 -1448.038298 5.5053 BFGS: 786 19:26:31 -1448.281398 5.2785 BFGS: 787 19:26:31 -1448.513259 5.0951 BFGS: 788 19:26:31 -1448.737047 5.0419 BFGS: 789 19:26:31 -1448.984436 4.9246 BFGS: 790 19:26:31 -1449.220696 4.5880 BFGS: 791 19:26:31 -1449.542211 4.4893 BFGS: 792 19:26:31 -1449.839092 4.3971 BFGS: 793 19:26:31 -1450.134664 4.2998 BFGS: 794 19:26:31 -1450.427904 4.5060 BFGS: 795 19:26:31 -1450.717429 4.7890 BFGS: 796 19:26:32 -1450.999726 5.0188 BFGS: 797 19:26:32 -1451.274742 5.2346 BFGS: 798 19:26:32 -1451.540425 5.4397 BFGS: 799 19:26:32 -1451.794326 5.6196 BFGS: 800 19:26:32 -1452.035644 5.7763 BFGS: 801 19:26:32 -1452.263586 5.9077 BFGS: 802 19:26:32 -1452.477791 6.0260 BFGS: 803 19:26:32 -1452.676533 6.1019 BFGS: 804 19:26:32 -1452.860575 6.1582 BFGS: 805 19:26:32 -1453.029976 6.1842 BFGS: 806 19:26:32 -1453.185210 6.1911 BFGS: 807 19:26:32 -1453.326220 6.1672 BFGS: 808 19:26:33 -1453.454999 6.2953 BFGS: 809 19:26:33 -1453.574847 6.5809 BFGS: 810 19:26:33 -1453.689409 6.8521 BFGS: 811 19:26:33 -1453.804904 7.1057 BFGS: 812 19:26:33 -1453.926172 7.3397 BFGS: 813 19:26:33 -1454.060154 7.5535 BFGS: 814 19:26:33 -1454.213396 7.7410 BFGS: 815 19:26:33 -1454.389620 7.9112 BFGS: 816 19:26:33 -1454.591954 8.0580 BFGS: 817 19:26:33 -1454.823639 8.1804 BFGS: 818 19:26:33 -1455.086857 8.2795 BFGS: 819 19:26:33 -1455.381000 8.3554 BFGS: 820 19:26:33 -1455.708630 8.4080 BFGS: 821 19:26:34 -1456.070313 8.4359 BFGS: 822 19:26:34 -1456.466331 8.4390 BFGS: 823 19:26:34 -1456.897067 8.4154 BFGS: 824 19:26:34 -1457.363772 8.3633 BFGS: 825 19:26:34 -1457.861922 8.2878 BFGS: 826 19:26:34 -1458.395874 8.1750 BFGS: 827 19:26:34 -1458.968153 8.0242 BFGS: 828 19:26:34 -1459.577388 7.8324 BFGS: 829 19:26:34 -1460.223278 7.5948 BFGS: 830 19:26:34 -1460.895774 7.3142 BFGS: 831 19:26:34 -1461.597081 6.9746 BFGS: 832 19:26:34 -1462.330329 6.5723 BFGS: 833 19:26:35 -1463.090195 6.0868 BFGS: 834 19:26:35 -1463.861704 5.5171 BFGS: 835 19:26:35 -1464.637961 4.8365 BFGS: 836 19:26:35 -1465.403862 4.0057 BFGS: 837 19:26:35 -1466.116824 2.9821 BFGS: 838 19:26:35 -1466.718692 1.6580 BFGS: 839 19:26:35 -1466.997098 0.8818 BFGS: 840 19:26:35 -1467.028906 0.8843 BFGS: 841 19:26:35 -1467.061301 0.7661 BFGS: 842 19:26:35 -1467.063658 0.7324 BFGS: 843 19:26:35 -1467.065706 0.6986 BFGS: 844 19:26:35 -1467.066124 0.6876 BFGS: 845 19:26:35 -1467.066481 0.6796 BFGS: 846 19:26:36 -1467.066698 0.6784 BFGS: 847 19:26:36 -1467.066840 0.6774 BFGS: 848 19:26:36 -1467.066902 0.6763 BFGS: 849 19:26:36 -1467.066934 0.6741 BFGS: 850 19:26:36 -1467.066947 0.6722 BFGS: 851 19:26:36 -1467.066953 0.6702 BFGS: 852 19:26:36 -1467.066955 0.6692 BFGS: 853 19:26:36 -1467.066958 0.6675 BFGS: 854 19:26:36 -1467.066960 0.6665 BFGS: 855 19:26:36 -1467.066970 0.6636 BFGS: 856 19:26:36 -1467.066993 0.6598 BFGS: 857 19:26:36 -1467.067056 0.6532 BFGS: 858 19:26:37 -1467.067207 0.6439 BFGS: 859 19:26:37 -1467.067538 0.6328 BFGS: 860 19:26:37 -1467.067895 0.6286 BFGS: 861 19:26:37 -1467.068276 0.6291 BFGS: 862 19:26:37 -1467.068650 0.6334 BFGS: 863 19:26:37 -1467.068973 0.6412 BFGS: 864 19:26:37 -1467.069190 0.6533 BFGS: 865 19:26:37 -1467.069237 0.6634 BFGS: 866 19:26:37 -1467.069240 0.6647 BFGS: 867 19:26:37 -1467.069241 0.6655 BFGS: 868 19:26:37 -1467.069241 0.6656 BFGS: 869 19:26:37 -1467.069243 0.6660 BFGS: 870 19:26:37 -1467.069247 0.6665 BFGS: 871 19:26:38 -1467.069258 0.6673 BFGS: 872 19:26:38 -1467.069285 0.6684 BFGS: 873 19:26:38 -1467.069357 0.6745 BFGS: 874 19:26:38 -1467.069546 0.6908 BFGS: 875 19:26:38 -1467.070048 0.7176 BFGS: 876 19:26:38 -1467.071020 0.7468 BFGS: 877 19:26:38 -1467.072794 0.7779 BFGS: 878 19:26:38 -1467.075747 0.8106 BFGS: 879 19:26:38 -1467.080315 0.8444 BFGS: 880 19:26:38 -1467.087020 0.8785 BFGS: 881 19:26:38 -1467.096501 0.9120 BFGS: 882 19:26:38 -1467.109523 0.9429 BFGS: 883 19:26:39 -1467.126957 0.9684 BFGS: 884 19:26:39 -1467.149637 0.9840 BFGS: 885 19:26:39 -1467.178019 0.9847 BFGS: 886 19:26:39 -1467.211731 0.9567 BFGS: 887 19:26:39 -1467.248087 0.8927 BFGS: 888 19:26:39 -1467.283586 0.7896 BFGS: 889 19:26:39 -1467.313530 0.6556 BFGS: 890 19:26:39 -1467.334756 0.5045 BFGS: 891 19:26:39 -1467.347070 0.3172 BFGS: 892 19:26:39 -1467.352381 0.1309 BFGS: 893 19:26:39 -1467.354297 0.0274 BFGS: 894 19:26:39 -1467.354769 0.0094 BFGS: 895 19:26:40 -1467.354791 0.0024 BFGS: 896 19:26:40 -1467.354792 0.0003 BFGS: 897 19:26:40 -1467.354792 0.0001 BFGS: 898 19:26:40 -1467.354792 0.0000 BFGS: 899 19:26:40 -1467.354792 0.0000 BFGS: 900 19:26:40 -1467.354792 0.0000 BFGS: 901 19:26:40 -1467.354792 0.0000 BFGS: 902 19:26:40 -1467.354792 0.0000 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