element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_5_12c_ab5c Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.7426', '1.002605', '0.71075342', '89.8996', '0.71156954', '0.28756338', '0.25617484', '0.73251933', '0.23106435', '0.23531536', '0.56074042', '0.12381794', '0.76451479', '0.43851711', '0.62485211', '0.93875667', '0.23596385', '0.37578981', '0.060525646', '0.76404866', '0.8756396', '0.082452743', '0.65891552', '0.095317351', '0.91822479', '0.34117668', '0.59537201', '0.34205783', '0.58297604', '0.34701327', '0.65845888', '0.41729957', '0.84606861', '0.232347', '0.74379602', '0.98082004', '0.7676371', '0.25583288', '0.47998259', '0.74384278', '0.2681329', '0.73036111', '0.71153792', '0.50047257', '0.75024911', '0.17378943', '0.79913936', '0.85728546', '0.82678334', '0.20134132', '0.35751208', '0.79986798', '0.3255678', '0.60703473', '0.20053519', '0.6739935', '0.10833149'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[2.4382516e-01 2.3251933e-01 7.6893565e-01] [2.6468464e-01 6.0740420e-02 8.7618206e-01] [7.3548521e-01 9.3851711e-01 3.7514789e-01] [5.6124333e-01 7.3596385e-01 6.2421019e-01] [4.3947435e-01 2.6404866e-01 1.2436040e-01] [4.1754726e-01 1.5891552e-01 9.0468265e-01] [5.8177521e-01 8.4117668e-01 4.0462799e-01] [1.5794217e-01 8.2976040e-02 6.5298673e-01] [8.4154112e-01 9.1729957e-01 1.5393139e-01] [2.6765300e-01 2.4379602e-01 1.9179960e-02] [7.3236290e-01 7.5583288e-01 5.2001741e-01] [7.5615722e-01 7.6813290e-01 2.6963889e-01] [0.0000000e+00 7.1156954e-01 0.0000000e+00] [0.0000000e+00 2.8756338e-01 5.0000000e-01] [7.8846208e-01 4.7257000e-04 2.4975089e-01] [3.2621057e-01 2.9913936e-01 1.4271454e-01] [6.7321666e-01 7.0134132e-01 6.4248792e-01] [7.0013202e-01 8.2556780e-01 3.9296527e-01] [2.9946481e-01 1.7399350e-01 8.9166851e-01]] spacegroup = 5 cell = [[13.7426, 0, 0], [0, 13.7784, 0], [0.017115859954477, 0, 9.767585003845]] ========================================= Step Time Energy fmax BFGS: 0 15:34:38 -342.846202 24.366319 BFGS: 1 15:34:38 -383.834171 19.075020 BFGS: 2 15:34:38 -412.261035 19.286707 BFGS: 3 15:34:39 -432.809589 16.063390 BFGS: 4 15:34:39 -449.791952 12.742722 BFGS: 5 15:34:39 -460.362631 6.136310 BFGS: 6 15:34:39 -465.345866 6.638731 BFGS: 7 15:34:40 -467.580551 4.035128 BFGS: 8 15:34:40 -467.377112 4.454472 BFGS: 9 15:34:40 -468.604236 2.223879 BFGS: 10 15:34:40 -468.648675 2.810814 BFGS: 11 15:34:40 -469.336040 2.127962 BFGS: 12 15:34:40 -469.753017 2.302980 BFGS: 13 15:34:40 -470.250760 2.317889 BFGS: 14 15:34:40 -470.751235 2.345942 BFGS: 15 15:34:40 -471.242607 2.378015 BFGS: 16 15:34:41 -471.662707 2.653158 BFGS: 17 15:34:41 -472.428923 3.785541 BFGS: 18 15:34:41 -473.109498 3.514986 BFGS: 19 15:34:41 -473.746139 3.288317 BFGS: 20 15:34:41 -474.382195 3.060112 BFGS: 21 15:34:41 -475.022905 2.873062 BFGS: 22 15:34:41 -475.677207 2.670917 BFGS: 23 15:34:41 -476.351855 2.531665 BFGS: 24 15:34:42 -477.055867 2.695008 BFGS: 25 15:34:42 -477.736408 3.117041 BFGS: 26 15:34:42 -478.531173 3.116635 BFGS: 27 15:34:42 -479.380481 3.221926 BFGS: 28 15:34:42 -480.342700 3.232873 BFGS: 29 15:34:43 -481.441942 3.561913 BFGS: 30 15:34:43 -482.543404 4.125157 BFGS: 31 15:34:43 -483.660280 4.697109 BFGS: 32 15:34:43 -484.797960 5.264367 BFGS: 33 15:34:43 -485.969757 5.812731 BFGS: 34 15:34:43 -487.185948 6.380395 BFGS: 35 15:34:44 -488.417666 6.648098 BFGS: 36 15:34:44 -489.698284 6.987486 BFGS: 37 15:34:44 -491.232227 7.905587 BFGS: 38 15:34:44 -492.670851 10.241949 BFGS: 39 15:34:44 -494.555540 10.549549 BFGS: 40 15:34:45 -496.527285 10.691181 BFGS: 41 15:34:45 -498.387930 10.549394 BFGS: 42 15:34:45 -500.052017 9.782552 BFGS: 43 15:34:45 -501.969193 10.535856 BFGS: 44 15:34:46 -503.882670 11.347405 BFGS: 45 15:34:46 -505.789454 12.317449 BFGS: 46 15:34:46 -507.960383 13.158600 BFGS: 47 15:34:46 -511.218577 13.667314 BFGS: 48 15:34:46 -514.917185 12.242419 BFGS: 49 15:34:46 -517.651377 10.565309 BFGS: 50 15:34:46 -519.073441 10.279962 BFGS: 51 15:34:46 -520.510994 10.226689 BFGS: 52 15:34:46 -521.956948 10.153602 BFGS: 53 15:34:47 -524.177063 10.225803 BFGS: 54 15:34:47 -526.406757 10.225440 BFGS: 55 15:34:47 -528.765286 10.179294 BFGS: 56 15:34:47 -531.311391 11.503644 BFGS: 57 15:34:48 -534.209212 13.482938 BFGS: 58 15:34:48 -536.593549 16.835426 BFGS: 59 15:34:48 -538.548369 17.630824 BFGS: 60 15:34:48 -540.419220 18.266278 BFGS: 61 15:34:48 -542.346488 19.077665 BFGS: 62 15:34:48 -544.276346 19.824419 BFGS: 63 15:34:48 -546.163509 20.561245 BFGS: 64 15:34:49 -547.944520 21.133674 BFGS: 65 15:34:49 -549.651209 21.928398 BFGS: 66 15:34:49 -551.241480 22.223516 BFGS: 67 15:34:49 -552.794287 22.966578 BFGS: 68 15:34:49 -554.298421 23.273563 BFGS: 69 15:34:49 -555.772036 23.766519 BFGS: 70 15:34:50 -557.266927 24.066582 BFGS: 71 15:34:50 -558.762579 24.376062 BFGS: 72 15:34:50 -560.219562 24.735224 BFGS: 73 15:34:50 -561.504610 24.770010 BFGS: 74 15:34:50 -562.766102 24.831985 BFGS: 75 15:34:51 -563.979500 24.319703 BFGS: 76 15:34:51 -565.173940 24.104104 BFGS: 77 15:34:51 -566.369870 23.551462 BFGS: 78 15:34:51 -567.566595 23.097427 BFGS: 79 15:34:51 -568.768333 22.555340 BFGS: 80 15:34:52 -569.970324 22.013381 BFGS: 81 15:34:52 -571.173781 21.448216 BFGS: 82 15:34:52 -572.375207 20.894465 BFGS: 83 15:34:52 -573.574869 20.506204 BFGS: 84 15:34:53 -574.770116 20.266684 BFGS: 85 15:34:53 -575.962122 20.009237 BFGS: 86 15:34:53 -577.150116 19.743837 BFGS: 87 15:34:54 -578.336124 19.471490 BFGS: 88 15:34:54 -579.518596 19.187720 BFGS: 89 15:34:54 -580.699158 18.904481 BFGS: 90 15:34:54 -581.877096 18.609247 BFGS: 91 15:34:54 -583.053185 18.310042 BFGS: 92 15:34:55 -584.226963 18.000174 BFGS: 93 15:34:55 -585.398422 17.683871 BFGS: 94 15:34:55 -586.567048 17.357344 BFGS: 95 15:34:55 -587.732647 17.023403 BFGS: 96 15:34:56 -588.894668 16.679217 BFGS: 97 15:34:56 -590.053652 16.326829 BFGS: 98 15:34:56 -591.209389 15.970943 BFGS: 99 15:34:57 -592.361835 15.592971 BFGS: 100 15:34:57 -593.512554 15.219480 BFGS: 101 15:34:57 -594.660628 14.825409 BFGS: 102 15:34:57 -595.807950 14.437043 BFGS: 103 15:34:58 -596.954545 14.035367 BFGS: 104 15:34:58 -598.101053 13.656062 BFGS: 105 15:34:58 -599.248343 13.861891 BFGS: 106 15:34:58 -600.396768 14.057222 BFGS: 107 15:34:59 -601.544948 14.239958 BFGS: 108 15:34:59 -602.693415 14.414319 BFGS: 109 15:34:59 -603.842522 14.573806 BFGS: 110 15:34:59 -604.991756 14.727561 BFGS: 111 15:35:00 -606.141894 14.865792 BFGS: 112 15:35:00 -607.292713 14.997076 BFGS: 113 15:35:01 -608.442156 15.314060 BFGS: 114 15:35:01 -609.592013 15.698551 BFGS: 115 15:35:01 -610.740889 16.101660 BFGS: 116 15:35:01 -611.886806 16.468260 BFGS: 117 15:35:01 -613.029642 16.849527 BFGS: 118 15:35:02 -614.169665 17.187171 BFGS: 119 15:35:02 -615.307168 17.526429 BFGS: 120 15:35:02 -616.445079 17.838685 BFGS: 121 15:35:02 -617.585674 18.145126 BFGS: 122 15:35:03 -618.729101 18.441277 BFGS: 123 15:35:03 -619.876695 18.733933 BFGS: 124 15:35:03 -621.028214 19.017280 BFGS: 125 15:35:04 -622.183447 19.282138 BFGS: 126 15:35:04 -623.338042 19.533437 BFGS: 127 15:35:04 -624.488208 19.743220 BFGS: 128 15:35:04 -625.624026 19.935366 BFGS: 129 15:35:05 -626.749001 20.063495 BFGS: 130 15:35:05 -627.855793 20.199428 BFGS: 131 15:35:05 -628.957337 20.257576 BFGS: 132 15:35:06 -630.043609 20.360521 BFGS: 133 15:35:06 -631.135542 20.391444 BFGS: 134 15:35:06 -632.225712 20.456572 BFGS: 135 15:35:07 -633.326253 20.490067 BFGS: 136 15:35:07 -634.432835 20.523622 BFGS: 137 15:35:07 -635.550367 20.547794 BFGS: 138 15:35:07 -636.679023 20.561028 BFGS: 139 15:35:08 -637.822302 20.575298 BFGS: 140 15:35:08 -638.981678 20.570688 BFGS: 141 15:35:09 -640.167429 20.577398 BFGS: 142 15:35:09 -641.391270 20.563927 BFGS: 143 15:35:09 -642.690455 20.592063 BFGS: 144 15:35:10 -644.078500 20.568735 BFGS: 145 15:35:10 -645.357969 20.382920 BFGS: 146 15:35:10 -646.602423 20.185172 BFGS: 147 15:35:10 -647.845449 19.966235 BFGS: 148 15:35:11 -649.091317 19.746383 BFGS: 149 15:35:11 -650.343877 19.517813 BFGS: 150 15:35:11 -651.600690 19.272361 BFGS: 151 15:35:12 -652.861032 19.014524 BFGS: 152 15:35:12 -654.122280 18.737636 BFGS: 153 15:35:12 -655.382712 18.447909 BFGS: 154 15:35:13 -656.641246 18.142482 BFGS: 155 15:35:13 -657.896419 17.824263 BFGS: 156 15:35:13 -659.147105 17.490659 BFGS: 157 15:35:14 -660.391993 17.149956 BFGS: 158 15:35:14 -661.628574 16.789569 BFGS: 159 15:35:14 -662.856419 16.430652 BFGS: 160 15:35:14 -664.071458 16.048629 BFGS: 161 15:35:15 -665.272327 15.681190 BFGS: 162 15:35:15 -666.451968 15.282434 BFGS: 163 15:35:15 -667.609424 14.922867 BFGS: 164 15:35:15 -668.734018 14.524424 BFGS: 165 15:35:16 -669.827875 14.780334 BFGS: 166 15:35:16 -670.882104 14.746793 BFGS: 167 15:35:16 -671.902515 15.038203 BFGS: 168 15:35:17 -672.889849 15.475445 BFGS: 169 15:35:17 -673.849806 15.457044 BFGS: 170 15:35:17 -674.794218 15.817876 BFGS: 171 15:35:17 -675.725038 15.899001 BFGS: 172 15:35:18 -676.653381 16.066889 BFGS: 173 15:35:18 -677.583336 16.174549 BFGS: 174 15:35:18 -678.516273 16.292828 BFGS: 175 15:35:19 -679.449262 16.402445 BFGS: 176 15:35:19 -680.383191 16.495738 BFGS: 177 15:35:19 -681.320562 16.577144 BFGS: 178 15:35:20 -682.263293 16.644464 BFGS: 179 15:35:20 -683.214771 16.707240 BFGS: 180 15:35:20 -684.179463 16.752499 BFGS: 181 15:35:21 -685.163289 16.801709 BFGS: 182 15:35:21 -686.175157 16.825938 BFGS: 183 15:35:21 -687.223621 16.866201 BFGS: 184 15:35:22 -688.319348 16.865195 BFGS: 185 15:35:22 -689.477601 16.953761 BFGS: 186 15:35:22 -690.591198 17.219970 BFGS: 187 15:35:23 -691.893711 17.194976 BFGS: 188 15:35:23 -693.286541 17.189625 BFGS: 189 15:35:23 -694.802197 17.314762 BFGS: 190 15:35:24 -696.499839 17.210321 BFGS: 191 15:35:24 -698.302653 18.469867 BFGS: 192 15:35:24 -700.250579 18.948546 BFGS: 193 15:35:25 -702.742238 19.015425 BFGS: 194 15:35:25 -705.652048 18.957094 BFGS: 195 15:35:26 -709.052820 19.111590 BFGS: 196 15:35:26 -713.056931 18.891711 BFGS: 197 15:35:26 -717.742620 19.192020 BFGS: 198 15:35:27 -723.354824 18.736829 BFGS: 199 15:35:27 -727.783363 18.576229 BFGS: 200 15:35:27 -731.723535 18.666224 BFGS: 201 15:35:28 -735.357117 18.292439 BFGS: 202 15:35:28 -738.737884 18.260234 BFGS: 203 15:35:29 -742.005816 17.691249 BFGS: 204 15:35:29 -745.003774 17.479314 BFGS: 205 15:35:29 -747.834022 16.830755 BFGS: 206 15:35:30 -750.433751 16.434843 BFGS: 207 15:35:30 -752.946352 15.901936 BFGS: 208 15:35:30 -755.361784 15.529368 BFGS: 209 15:35:31 -757.727481 15.144410 BFGS: 210 15:35:31 -759.997611 14.846893 BFGS: 211 15:35:31 -762.166934 14.547692 BFGS: 212 15:35:31 -764.213966 14.283967 BFGS: 213 15:35:32 -766.167191 14.025025 BFGS: 214 15:35:32 -768.050251 13.789464 BFGS: 215 15:35:32 -769.893190 13.573027 BFGS: 216 15:35:32 -771.711627 13.785760 BFGS: 217 15:35:32 -773.522135 14.103574 BFGS: 218 15:35:33 -775.333259 14.476132 BFGS: 219 15:35:33 -777.156260 14.928690 BFGS: 220 15:35:33 -779.000079 15.453237 BFGS: 221 15:35:34 -780.878877 16.056963 BFGS: 222 15:35:34 -782.803999 16.728015 BFGS: 223 15:35:34 -784.796607 17.454970 BFGS: 224 15:35:35 -786.867069 18.215930 BFGS: 225 15:35:35 -789.030276 18.979896 BFGS: 226 15:35:36 -791.274828 19.712776 BFGS: 227 15:35:36 -793.601837 20.399971 BFGS: 228 15:35:36 -795.985368 20.975716 BFGS: 229 15:35:36 -798.425278 21.446751 BFGS: 230 15:35:37 -800.882704 21.664313 BFGS: 231 15:35:37 -803.353754 21.726824 BFGS: 232 15:35:37 -805.758774 21.321781 BFGS: 233 15:35:38 -808.123365 20.953761 BFGS: 234 15:35:38 -810.368142 20.090049 BFGS: 235 15:35:38 -812.607266 19.649361 BFGS: 236 15:35:39 -814.742915 19.885234 BFGS: 237 15:35:39 -816.806776 20.304773 BFGS: 238 15:35:39 -818.779359 20.856855 BFGS: 239 15:35:40 -820.720029 21.373331 BFGS: 240 15:35:40 -822.632914 21.986098 BFGS: 241 15:35:40 -824.542136 22.572435 BFGS: 242 15:35:41 -826.449830 23.160624 BFGS: 243 15:35:41 -828.355573 23.718283 BFGS: 244 15:35:41 -830.256083 24.237521 BFGS: 245 15:35:42 -832.151039 24.617428 BFGS: 246 15:35:42 -834.009268 24.813372 BFGS: 247 15:35:42 -835.806546 24.555855 BFGS: 248 15:35:43 -837.572359 24.052325 BFGS: 249 15:35:43 -839.295492 22.976082 BFGS: 250 15:35:43 -841.005084 22.226749 BFGS: 251 15:35:44 -842.689971 21.068985 BFGS: 252 15:35:44 -844.351432 20.220469 BFGS: 253 15:35:44 -846.014319 19.337596 BFGS: 254 15:35:45 -847.627090 18.517988 BFGS: 255 15:35:45 -849.259521 17.800676 BFGS: 256 15:35:45 -850.837695 17.060796 BFGS: 257 15:35:46 -852.425951 16.416564 BFGS: 258 15:35:46 -853.981287 15.763499 BFGS: 259 15:35:47 -855.508734 15.177441 BFGS: 260 15:35:47 -856.997562 14.607210 BFGS: 261 15:35:47 -858.451929 14.078491 BFGS: 262 15:35:48 -859.876371 13.577534 BFGS: 263 15:35:48 -861.271905 13.096946 BFGS: 264 15:35:48 -862.644709 12.634822 BFGS: 265 15:35:49 -863.995298 12.192727 BFGS: 266 15:35:49 -865.329931 11.761761 BFGS: 267 15:35:49 -866.647641 11.341941 BFGS: 268 15:35:50 -867.953289 10.927775 BFGS: 269 15:35:50 -869.243320 10.516413 BFGS: 270 15:35:50 -870.514797 10.100824 BFGS: 271 15:35:51 -871.755045 9.681352 BFGS: 272 15:35:51 -873.016650 9.300638 BFGS: 273 15:35:51 -874.271701 8.987108 BFGS: 274 15:35:52 -875.545917 9.218978 BFGS: 275 15:35:52 -876.811698 9.449039 BFGS: 276 15:35:52 -878.086405 9.681317 BFGS: 277 15:35:53 -879.355130 9.901973 BFGS: 278 15:35:53 -880.625587 10.112125 BFGS: 279 15:35:53 -881.887452 10.291643 BFGS: 280 15:35:54 -883.146130 10.436519 BFGS: 281 15:35:54 -884.389940 10.529985 BFGS: 282 15:35:54 -885.619972 10.566810 BFGS: 283 15:35:55 -886.824785 10.539705 BFGS: 284 15:35:55 -888.003277 10.454755 BFGS: 285 15:35:55 -889.146805 10.320602 BFGS: 286 15:35:56 -890.258418 10.156272 BFGS: 287 15:35:56 -891.335389 9.975205 BFGS: 288 15:35:56 -892.384867 9.793648 BFGS: 289 15:35:57 -893.408536 9.616705 BFGS: 290 15:35:57 -894.412420 9.451738 BFGS: 291 15:35:57 -895.398537 9.316467 BFGS: 292 15:35:58 -896.372394 9.338795 BFGS: 293 15:35:58 -897.334561 9.359445 BFGS: 294 15:35:58 -898.290319 9.379066 BFGS: 295 15:35:59 -899.238979 9.397855 BFGS: 296 15:35:59 -900.184711 9.416289 BFGS: 297 15:35:59 -901.126996 9.432926 BFGS: 298 15:36:00 -902.068365 9.451661 BFGS: 299 15:36:00 -903.008253 9.470393 BFGS: 300 15:36:01 -903.947909 9.490264 BFGS: 301 15:36:01 -904.887790 9.511369 BFGS: 302 15:36:01 -905.828046 9.533651 BFGS: 303 15:36:01 -906.768208 9.558060 BFGS: 304 15:36:02 -907.708446 9.582917 BFGS: 305 15:36:02 -908.648482 9.609481 BFGS: 306 15:36:03 -909.587815 9.637753 BFGS: 307 15:36:03 -910.526113 9.666250 BFGS: 308 15:36:03 -911.464915 9.697815 BFGS: 309 15:36:04 -912.403281 9.729153 BFGS: 310 15:36:04 -913.343431 9.764548 BFGS: 311 15:36:04 -914.304745 9.820512 BFGS: 312 15:36:05 -915.245775 9.854273 BFGS: 313 15:36:05 -916.185614 9.890070 BFGS: 314 15:36:05 -917.124968 9.927154 BFGS: 315 15:36:06 -918.063023 9.966286 BFGS: 316 15:36:06 -919.000054 10.009537 BFGS: 317 15:36:07 -919.934695 10.189791 BFGS: 318 15:36:07 -920.868356 10.483570 BFGS: 319 15:36:07 -921.799309 10.746178 BFGS: 320 15:36:07 -922.727779 11.025437 BFGS: 321 15:36:08 -923.652508 11.270552 BFGS: 322 15:36:08 -924.574056 11.530437 BFGS: 323 15:36:08 -925.490844 11.746653 BFGS: 324 15:36:09 -926.403631 11.983559 BFGS: 325 15:36:09 -927.310903 12.172167 BFGS: 326 15:36:10 -928.214657 12.384015 BFGS: 327 15:36:10 -929.112540 12.540411 BFGS: 328 15:36:10 -930.005716 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15:42:40 -1919.757818 19.424279 BFGS: 1066 15:42:41 -1920.733808 19.393899 BFGS: 1067 15:42:41 -1921.706895 19.343319 BFGS: 1068 15:42:42 -1922.675589 19.273690 BFGS: 1069 15:42:42 -1923.640096 19.185938 BFGS: 1070 15:42:43 -1924.599387 19.080651 BFGS: 1071 15:42:44 -1925.552970 18.959882 BFGS: 1072 15:42:44 -1926.501222 18.821852 BFGS: 1073 15:42:45 -1927.439379 18.669618 BFGS: 1074 15:42:45 -1928.364697 18.506440 BFGS: 1075 15:42:45 -1929.278198 18.333159 BFGS: 1076 15:42:46 -1930.179896 18.150007 BFGS: 1077 15:42:46 -1931.070124 17.958182 BFGS: 1078 15:42:47 -1931.950582 17.760833 BFGS: 1079 15:42:47 -1932.820612 17.554303 BFGS: 1080 15:42:48 -1933.681602 17.345047 BFGS: 1081 15:42:49 -1934.533025 17.162578 BFGS: 1082 15:42:49 -1935.376129 17.165775 BFGS: 1083 15:42:50 -1936.211428 17.169695 BFGS: 1084 15:42:51 -1937.039955 17.170067 BFGS: 1085 15:42:51 -1937.861166 17.170746 BFGS: 1086 15:42:52 -1938.676870 17.168003 BFGS: 1087 15:42:52 -1939.486219 17.165771 BFGS: 1088 15:42:53 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15:47:34 -2198.162085 7.567420 BFGS: 1598 15:47:34 -2198.617824 7.128251 BFGS: 1599 15:47:35 -2199.167680 6.581374 BFGS: 1600 15:47:35 -2199.822259 5.935420 BFGS: 1601 15:47:36 -2200.601620 5.352737 BFGS: 1602 15:47:37 -2201.541382 5.098740 BFGS: 1603 15:47:37 -2202.679896 4.767867 BFGS: 1604 15:47:38 -2203.295231 4.866456 BFGS: 1605 15:47:38 -2203.772817 4.348641 BFGS: 1606 15:47:39 -2203.961107 3.957326 BFGS: 1607 15:47:39 -2204.009261 3.883949 BFGS: 1608 15:47:40 -2204.032114 3.796184 BFGS: 1609 15:47:41 -2204.047475 3.879533 BFGS: 1610 15:47:41 -2204.059657 3.906700 BFGS: 1611 15:47:42 -2204.069773 3.950946 BFGS: 1612 15:47:42 -2204.083102 4.021475 BFGS: 1613 15:47:43 -2204.106845 4.166454 BFGS: 1614 15:47:44 -2204.152645 4.331707 BFGS: 1615 15:47:45 -2204.235292 4.419168 BFGS: 1616 15:47:46 -2204.367773 4.305869 BFGS: 1617 15:47:46 -2204.534832 3.934271 BFGS: 1618 15:47:47 -2204.693538 3.722795 BFGS: 1619 15:47:47 -2204.818593 3.458432 BFGS: 1620 15:47:48 -2204.919102 3.299879 BFGS: 1621 15:47:49 -2204.995744 3.397155 BFGS: 1622 15:47:50 -2205.043182 3.356266 BFGS: 1623 15:47:51 -2205.066765 3.356649 BFGS: 1624 15:47:52 -2205.077207 3.261803 BFGS: 1625 15:47:53 -2205.082597 3.252457 BFGS: 1626 15:47:54 -2205.085463 3.188404 BFGS: 1627 15:47:54 -2205.087152 3.186799 BFGS: 1628 15:47:55 -2205.088290 3.156159 BFGS: 1629 15:47:56 -2205.089621 3.145520 BFGS: 1630 15:47:57 -2205.091673 3.119734 BFGS: 1631 15:47:57 -2205.095469 3.099142 BFGS: 1632 15:47:58 -2205.102620 3.070078 BFGS: 1633 15:47:59 -2205.117328 3.043695 BFGS: 1634 15:48:00 -2205.149101 3.006785 BFGS: 1635 15:48:01 -2205.219730 2.953713 BFGS: 1636 15:48:02 -2205.370630 3.046789 BFGS: 1637 15:48:02 -2205.611397 3.117194 BFGS: 1638 15:48:04 -2205.903637 3.014315 BFGS: 1639 15:48:04 -2206.194652 2.760897 BFGS: 1640 15:48:05 -2206.447596 2.692284 BFGS: 1641 15:48:06 -2206.653442 2.611449 BFGS: 1642 15:48:06 -2206.808102 2.530024 BFGS: 1643 15:48:07 -2206.903549 2.420409 BFGS: 1644 15:48:08 -2206.937853 2.300729 BFGS: 1645 15:48:09 -2206.945783 2.238557 BFGS: 1646 15:48:09 -2206.952927 2.170025 BFGS: 1647 15:48:10 -2206.954480 2.153065 BFGS: 1648 15:48:11 -2206.955691 2.151705 BFGS: 1649 15:48:11 -2206.955964 2.142929 BFGS: 1650 15:48:11 -2206.956244 2.153560 BFGS: 1651 15:48:12 -2206.956311 2.143023 BFGS: 1652 15:48:12 -2206.956362 2.147459 BFGS: 1653 15:48:13 -2206.956372 2.144427 BFGS: 1654 15:48:13 -2206.956379 2.145231 BFGS: 1655 15:48:14 -2206.956382 2.145799 BFGS: 1656 15:48:14 -2206.956385 2.145976 BFGS: 1657 15:48:15 -2206.956386 2.146242 BFGS: 1658 15:48:15 -2206.956389 2.146260 BFGS: 1659 15:48:16 -2206.956393 2.146603 BFGS: 1660 15:48:16 -2206.956404 2.147234 BFGS: 1661 15:48:17 -2206.956431 2.148896 BFGS: 1662 15:48:17 -2206.956500 2.152291 BFGS: 1663 15:48:18 -2206.956671 2.159393 BFGS: 1664 15:48:18 -2206.957080 2.172707 BFGS: 1665 15:48:19 -2206.957910 2.195609 BFGS: 1666 15:48:20 -2206.959084 2.219372 BFGS: 1667 15:48:20 -2206.960114 2.229485 BFGS: 1668 15:48:21 -2206.960421 2.221448 BFGS: 1669 15:48:22 -2206.960456 2.213649 BFGS: 1670 15:48:22 -2206.960458 2.211854 BFGS: 1671 15:48:23 -2206.960459 2.210856 BFGS: 1672 15:48:24 -2206.960460 2.209726 BFGS: 1673 15:48:25 -2206.960460 2.209467 BFGS: 1674 15:48:26 -2206.960460 2.209375 BFGS: 1675 15:48:26 -2206.960460 2.209394 BFGS: 1676 15:48:27 -2206.960460 2.209500 BFGS: 1677 15:48:28 -2206.960460 2.209554 BFGS: 1678 15:48:28 -2206.960460 2.209671 BFGS: 1679 15:48:29 -2206.960460 2.209808 BFGS: 1680 15:48:29 -2206.960461 2.209995 BFGS: 1681 15:48:30 -2206.960463 2.210238 BFGS: 1682 15:48:30 -2206.960468 2.210544 BFGS: 1683 15:48:31 -2206.960482 2.210914 BFGS: 1684 15:48:31 -2206.960516 2.211302 BFGS: 1685 15:48:33 -2206.960606 2.211581 BFGS: 1686 15:48:34 -2206.960841 2.211553 BFGS: 1687 15:48:35 -2206.961393 2.210242 BFGS: 1688 15:48:35 -2206.963086 2.202984 BFGS: 1689 15:48:36 -2206.967250 2.184310 BFGS: 1690 15:48:37 -2206.978035 2.136966 BFGS: 1691 15:48:38 -2207.005487 2.016809 BFGS: 1692 15:48:38 -2207.069741 1.797113 BFGS: 1693 15:48:40 -2207.198333 1.627076 BFGS: 1694 15:48:40 -2207.376509 1.423548 BFGS: 1695 15:48:41 -2207.515510 1.276293 BFGS: 1696 15:48:42 -2207.561659 1.199972 BFGS: 1697 15:48:43 -2207.566285 1.127650 BFGS: 1698 15:48:43 -2207.567120 1.104539 BFGS: 1699 15:48:44 -2207.567702 1.090009 BFGS: 1700 15:48:44 -2207.567845 1.093595 BFGS: 1701 15:48:45 -2207.568345 1.104889 BFGS: 1702 15:48:46 -2207.568935 1.114959 BFGS: 1703 15:48:46 -2207.570968 1.132360 BFGS: 1704 15:48:46 -2207.575345 1.152120 BFGS: 1705 15:48:47 -2207.587045 1.174435 BFGS: 1706 15:48:47 -2207.614600 1.192354 BFGS: 1707 15:48:48 -2207.675692 1.429437 BFGS: 1708 15:48:49 -2207.778546 1.448155 BFGS: 1709 15:48:49 -2207.888745 1.004880 BFGS: 1710 15:48:50 -2207.943761 0.363860 BFGS: 1711 15:48:50 -2207.952265 0.215652 BFGS: 1712 15:48:51 -2207.952728 0.212286 BFGS: 1713 15:48:51 -2207.952753 0.215474 BFGS: 1714 15:48:52 -2207.952762 0.216941 BFGS: 1715 15:48:52 -2207.952768 0.219105 BFGS: 1716 15:48:52 -2207.952770 0.219534 BFGS: 1717 15:48:53 -2207.952771 0.219902 BFGS: 1718 15:48:54 -2207.952771 0.219722 BFGS: 1719 15:48:54 -2207.952772 0.219156 BFGS: 1720 15:48:55 -2207.952772 0.218818 BFGS: 1721 15:48:56 -2207.952774 0.217874 BFGS: 1722 15:48:57 -2207.952778 0.216645 BFGS: 1723 15:48:58 -2207.952787 0.214557 BFGS: 1724 15:48:58 -2207.952810 0.211239 BFGS: 1725 15:48:59 -2207.952869 0.205716 BFGS: 1726 15:49:00 -2207.953018 0.196189 BFGS: 1727 15:49:00 -2207.953394 0.183296 BFGS: 1728 15:49:01 -2207.954303 0.184831 BFGS: 1729 15:49:02 -2207.956299 0.207741 BFGS: 1730 15:49:02 -2207.959761 0.211125 BFGS: 1731 15:49:03 -2207.963461 0.150222 BFGS: 1732 15:49:04 -2207.965263 0.058253 BFGS: 1733 15:49:04 -2207.965589 0.024697 BFGS: 1734 15:49:05 -2207.965608 0.020421 BFGS: 1735 15:49:05 -2207.965608 0.019763 BFGS: 1736 15:49:06 -2207.965609 0.019510 BFGS: 1737 15:49:07 -2207.965609 0.019426 BFGS: 1738 15:49:07 -2207.965609 0.019402 BFGS: 1739 15:49:08 -2207.965609 0.019407 BFGS: 1740 15:49:08 -2207.965609 0.019408 BFGS: 1741 15:49:09 -2207.965609 0.019411 BFGS: 1742 15:49:09 -2207.965609 0.019410 BFGS: 1743 15:49:10 -2207.965609 0.019409 BFGS: 1744 15:49:12 -2207.965609 0.019397 BFGS: 1745 15:49:12 -2207.965609 0.019379 BFGS: 1746 15:49:13 -2207.965609 0.019340 BFGS: 1747 15:49:14 -2207.965609 0.019268 BFGS: 1748 15:49:14 -2207.965609 0.019130 BFGS: 1749 15:49:15 -2207.965610 0.018863 BFGS: 1750 15:49:16 -2207.965612 0.018324 BFGS: 1751 15:49:17 -2207.965616 0.017845 BFGS: 1752 15:49:17 -2207.965625 0.019668 BFGS: 1753 15:49:19 -2207.965645 0.020954 BFGS: 1754 15:49:19 -2207.965674 0.018599 BFGS: 1755 15:49:20 -2207.965699 0.011563 BFGS: 1756 15:49:20 -2207.965707 0.003166 BFGS: 1757 15:49:21 -2207.965708 0.000325 BFGS: 1758 15:49:22 -2207.965708 0.000050 BFGS: 1759 15:49:23 -2207.965708 0.000018 BFGS: 1760 15:49:24 -2207.965708 0.000006 BFGS: 1761 15:49:24 -2207.965708 0.000001 BFGS: 1762 15:49:25 -2207.965708 0.000000 BFGS: 1763 15:49:26 -2207.965708 0.000000 BFGS: 1764 15:49:27 -2207.965708 0.000000 BFGS: 1765 15:49:27 -2207.965708 0.000000 BFGS: 1766 15:49:28 -2207.965708 0.000000 Minimization converged after 1766 steps. Maximum force component: 1.4185341057419396e-08 eV/Angstrom Maximum stress component: 5.885679875946835e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.58384321e-01 9.29991435e-03 1.56167481e-01] [5.41615679e-01 9.29991435e-03 8.43832519e-01] [9.58384321e-01 5.09299914e-01 1.56167481e-01] [4.16156794e-02 5.09299914e-01 8.43832519e-01] [1.72129648e-01 7.27676451e-02 7.15462970e-01] [8.27870352e-01 7.27676451e-02 2.84537030e-01] [6.72129648e-01 5.72767645e-01 7.15462970e-01] [3.27870352e-01 5.72767645e-01 2.84537030e-01] [7.99681387e-01 9.48650703e-01 5.08370166e-01] [2.00318613e-01 9.48650703e-01 4.91629834e-01] [2.99681387e-01 4.48650703e-01 5.08370166e-01] [7.00318613e-01 4.48650703e-01 4.91629834e-01] [7.23387393e-01 6.65484121e-01 4.55922894e-01] [2.76612607e-01 6.65484121e-01 5.44077106e-01] [2.23387393e-01 1.65484121e-01 4.55922894e-01] [7.76612607e-01 1.65484121e-01 5.44077106e-01] [5.70012090e-01 1.21476664e-01 5.81257400e-02] [4.29987910e-01 1.21476664e-01 9.41874260e-01] [7.00120900e-02 6.21476664e-01 5.81257400e-02] [9.29987910e-01 6.21476664e-01 9.41874260e-01] [4.32789903e-01 4.11464629e-01 6.15136413e-01] [5.67210097e-01 4.11464629e-01 3.84863587e-01] [9.32789903e-01 9.11464629e-01 6.15136413e-01] [6.72100974e-02 9.11464629e-01 3.84863587e-01] [3.83533761e-01 7.37752749e-01 3.01113641e-01] [6.16466239e-01 7.37752749e-01 6.98886359e-01] [8.83533761e-01 2.37752749e-01 3.01113641e-01] [1.16466239e-01 2.37752749e-01 6.98886359e-01] [6.52340983e-02 9.54873659e-01 7.26830687e-01] [9.34765902e-01 9.54873659e-01 2.73169313e-01] [5.65234098e-01 4.54873659e-01 7.26830687e-01] [4.34765902e-01 4.54873659e-01 2.73169313e-01] [7.91560023e-01 9.09119099e-01 1.94547405e-01] [2.08439977e-01 9.09119099e-01 8.05452595e-01] [2.91560023e-01 4.09119099e-01 1.94547405e-01] [7.08439977e-01 4.09119099e-01 8.05452595e-01] [4.28741629e-01 4.11418423e-01 9.51831809e-01] [5.71258371e-01 4.11418423e-01 4.81681905e-02] [9.28741629e-01 9.11418423e-01 9.51831809e-01] [7.12583713e-02 9.11418423e-01 4.81681905e-02] [6.45608114e-01 8.94205598e-01 7.32382149e-01] [3.54391886e-01 8.94205598e-01 2.67617851e-01] [1.45608114e-01 3.94205598e-01 7.32382149e-01] [8.54391886e-01 3.94205598e-01 2.67617851e-01] [7.15317677e-01 8.21953122e-01 4.53003318e-01] [2.84682323e-01 8.21953122e-01 5.46996682e-01] [2.15317677e-01 3.21953122e-01 4.53003318e-01] [7.84682323e-01 3.21953122e-01 5.46996682e-01] [0.00000000e+00 1.10881433e-01 9.09312199e-17] [5.00000000e-01 6.10881433e-01 1.08372665e-16] [1.00000000e+00 1.11313456e-01 5.00000000e-01] [5.00000000e-01 6.11313456e-01 5.00000000e-01] [6.25176802e-01 3.89795038e-02 4.19839287e-01] [3.74823198e-01 3.89795038e-02 5.80160713e-01] [1.25176802e-01 5.38979504e-01 4.19839287e-01] [8.74823198e-01 5.38979504e-01 5.80160713e-01] [4.23794767e-01 2.52347385e-01 2.85827830e-01] [5.76205233e-01 2.52347385e-01 7.14172170e-01] [9.23794767e-01 7.52347385e-01 2.85827830e-01] [7.62052332e-02 7.52347385e-01 7.14172170e-01] [7.36340249e-01 5.43534808e-01 1.10801412e-01] [2.63659751e-01 5.43534808e-01 8.89198588e-01] [2.36340249e-01 4.35348084e-02 1.10801412e-01] [7.63659751e-01 4.35348084e-02 8.89198588e-01] [5.80400680e-01 8.30931939e-01 1.74735613e-01] [4.19599320e-01 8.30931939e-01 8.25264387e-01] [8.04006796e-02 3.30931939e-01 1.74735613e-01] [9.19599320e-01 3.30931939e-01 8.25264387e-01] [3.00130665e-01 2.67579807e-01 8.25383461e-01] [6.99869335e-01 2.67579807e-01 1.74616539e-01] [8.00130665e-01 7.67579807e-01 8.25383461e-01] [1.99869335e-01 7.67579807e-01 1.74616539e-01]] cellpar = Cell([[7.6075288289889, -3.2661011586744346e-17, -2.655843397403353], [-1.0177245043072555e-17, 8.052389337684245, 5.934104948725608e-17], [1.992528093908272, 4.1099187399307455e-17, 3.402191278211106]]) forces = [[-1.06015422e-09 -6.36120649e-10 -4.23966620e-10] [ 1.06015422e-09 -6.36120649e-10 4.23966620e-10] [-1.06015422e-09 -6.36120649e-10 -4.23966620e-10] [ 1.06015422e-09 -6.36120649e-10 4.23966620e-10] [ 8.86654604e-10 -3.17580489e-09 6.44719242e-10] [-8.86654604e-10 -3.17580489e-09 -6.44719242e-10] [ 8.86654604e-10 -3.17580489e-09 6.44719242e-10] [-8.86654604e-10 -3.17580489e-09 -6.44719242e-10] [ 5.76850948e-09 -1.70554186e-09 -1.08083775e-09] [-5.76850948e-09 -1.70554186e-09 1.08083775e-09] [ 5.76850948e-09 -1.70554186e-09 -1.08083775e-09] [-5.76850948e-09 -1.70554186e-09 1.08083775e-09] [ 2.92836143e-10 -3.41132761e-09 -6.67376213e-09] [-2.92836143e-10 -3.41132761e-09 6.67376213e-09] [ 2.92836143e-10 -3.41132761e-09 -6.67376213e-09] [-2.92836143e-10 -3.41132761e-09 6.67376213e-09] [ 5.23882874e-09 -4.19298119e-09 2.31256007e-09] [-5.23882874e-09 -4.19298119e-09 -2.31256007e-09] [ 5.23882874e-09 -4.19298119e-09 2.31256007e-09] [-5.23882874e-09 -4.19298119e-09 -2.31256007e-09] [-3.45205923e-09 4.53988146e-09 -1.37376492e-09] [ 3.45205923e-09 4.53988146e-09 1.37376492e-09] [-3.45205923e-09 4.53988146e-09 -1.37376492e-09] [ 3.45205923e-09 4.53988146e-09 1.37376492e-09] [ 6.46762334e-09 -6.32827424e-09 1.41561961e-10] [-6.46762334e-09 -6.32827424e-09 -1.41561961e-10] [ 6.46762334e-09 -6.32827424e-09 1.41561961e-10] [-6.46762334e-09 -6.32827424e-09 -1.41561961e-10] [ 5.41153321e-10 -3.92389298e-09 -1.47363607e-09] [-5.41153321e-10 -3.92389298e-09 1.47363607e-09] [ 5.41153321e-10 -3.92389298e-09 -1.47363607e-09] [-5.41153321e-10 -3.92389298e-09 1.47363607e-09] [-1.22336111e-08 5.10219174e-10 -5.40324439e-09] [ 1.22336111e-08 5.10219174e-10 5.40324439e-09] [-1.22336111e-08 5.10219174e-10 -5.40324439e-09] [ 1.22336111e-08 5.10219174e-10 5.40324439e-09] [-7.04605677e-09 4.81826499e-09 1.41853411e-08] [ 7.04605677e-09 4.81826499e-09 -1.41853411e-08] [-7.04605677e-09 4.81826499e-09 1.41853411e-08] [ 7.04605677e-09 4.81826499e-09 -1.41853411e-08] [-1.44864856e-09 -7.10615098e-09 -6.73619671e-09] [ 1.44864856e-09 -7.10615098e-09 6.73619671e-09] [-1.44864856e-09 -7.10615098e-09 -6.73619671e-09] [ 1.44864856e-09 -7.10615098e-09 6.73619671e-09] [ 1.13973125e-08 4.66301644e-09 1.02356538e-08] [-1.13973125e-08 4.66301644e-09 -1.02356538e-08] [ 1.13973125e-08 4.66301644e-09 1.02356538e-08] [-1.13973125e-08 4.66301644e-09 -1.02356538e-08] [-2.93274296e-27 2.32043033e-09 1.71001135e-26] [-2.93274296e-27 2.32043033e-09 1.71001135e-26] [-1.66475001e-26 1.31717524e-08 9.70675385e-26] [-1.66475001e-26 1.31717524e-08 9.70675385e-26] [-1.34911366e-08 4.05969426e-09 7.74573542e-09] [ 1.34911366e-08 4.05969426e-09 -7.74573542e-09] [-1.34911366e-08 4.05969426e-09 7.74573542e-09] [ 1.34911366e-08 4.05969426e-09 -7.74573542e-09] [ 8.58037687e-09 -2.00294389e-09 1.28505252e-08] [-8.58037687e-09 -2.00294389e-09 -1.28505252e-08] [ 8.58037687e-09 -2.00294389e-09 1.28505252e-08] [-8.58037687e-09 -2.00294389e-09 -1.28505252e-08] [-4.09120512e-09 -7.77376398e-10 4.10208504e-09] [ 4.09120512e-09 -7.77376398e-10 -4.10208504e-09] [-4.09120512e-09 -7.77376398e-10 4.10208504e-09] [ 4.09120512e-09 -7.77376398e-10 -4.10208504e-09] [-9.17412179e-09 6.11524378e-09 4.73405103e-09] [ 9.17412179e-09 6.11524378e-09 -4.73405103e-09] [-9.17412179e-09 6.11524378e-09 4.73405103e-09] [ 9.17412179e-09 6.11524378e-09 -4.73405103e-09] [-1.42772608e-09 8.07979418e-10 -2.25841492e-09] [ 1.42772608e-09 8.07979418e-10 2.25841492e-09] [-1.42772608e-09 8.07979418e-10 -2.25841492e-09] [ 1.42772608e-09 8.07979418e-10 2.25841492e-09]] stress = [-5.88567988e-10 3.48423838e-10 3.91427616e-10 1.09500787e-28 1.03689397e-10 -1.21692863e-27] energy per atom = -30.666190383054882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0