element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] 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 = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 18:57:37 -541.329041 25.2905 BFGS: 1 18:57:37 -576.123535 17.4314 BFGS: 2 18:57:37 -603.983755 12.7903 BFGS: 3 18:57:37 -625.944892 11.5457 BFGS: 4 18:57:37 -650.090511 9.6481 BFGS: 5 18:57:37 -665.894866 10.1634 BFGS: 6 18:57:37 -678.887385 11.2915 BFGS: 7 18:57:38 -692.692650 12.5541 BFGS: 8 18:57:38 -706.013803 13.1995 BFGS: 9 18:57:38 -717.587628 9.1616 BFGS: 10 18:57:38 -719.709899 14.5135 BFGS: 11 18:57:38 -722.288074 4.2798 BFGS: 12 18:57:38 -723.111439 4.3961 BFGS: 13 18:57:38 -723.724987 4.4658 BFGS: 14 18:57:38 -724.274172 4.5195 BFGS: 15 18:57:38 -724.800823 4.5630 BFGS: 16 18:57:38 -725.318614 4.6034 BFGS: 17 18:57:38 -725.833023 4.6420 BFGS: 18 18:57:38 -726.347008 4.6800 BFGS: 19 18:57:38 -726.861955 4.7181 BFGS: 20 18:57:38 -727.378402 4.7565 BFGS: 21 18:57:38 -727.896450 4.7960 BFGS: 22 18:57:38 -728.414118 4.8357 BFGS: 23 18:57:38 -728.930113 4.8766 BFGS: 24 18:57:38 -729.444321 4.9180 BFGS: 25 18:57:38 -729.956571 4.9599 BFGS: 26 18:57:39 -730.466687 5.0022 BFGS: 27 18:57:39 -730.974497 5.0449 BFGS: 28 18:57:39 -731.479836 5.0877 BFGS: 29 18:57:39 -731.982540 5.1308 BFGS: 30 18:57:39 -732.482449 5.1740 BFGS: 31 18:57:39 -732.979412 5.2173 BFGS: 32 18:57:39 -733.473277 5.2606 BFGS: 33 18:57:39 -733.963901 5.3040 BFGS: 34 18:57:39 -734.451146 5.3472 BFGS: 35 18:57:39 -734.935174 5.3911 BFGS: 36 18:57:39 -735.416344 5.4338 BFGS: 37 18:57:39 -735.893676 5.4766 BFGS: 38 18:57:39 -736.367094 5.5191 BFGS: 39 18:57:39 -736.836667 5.5613 BFGS: 40 18:57:39 -737.302690 5.6038 BFGS: 41 18:57:39 -737.764490 5.6456 BFGS: 42 18:57:39 -738.221893 5.6869 BFGS: 43 18:57:39 -738.674800 5.7278 BFGS: 44 18:57:39 -739.123125 5.7681 BFGS: 45 18:57:40 -739.566792 5.8079 BFGS: 46 18:57:40 -740.005739 5.8470 BFGS: 47 18:57:40 -740.439916 5.8856 BFGS: 48 18:57:40 -740.869287 5.9235 BFGS: 49 18:57:40 -741.293833 5.9607 BFGS: 50 18:57:40 -741.713552 6.0160 BFGS: 51 18:57:40 -742.128461 6.1674 BFGS: 52 18:57:40 -742.538600 6.3178 BFGS: 53 18:57:40 -742.944031 6.4670 BFGS: 54 18:57:40 -743.344842 6.6149 BFGS: 55 18:57:40 -743.741150 6.7616 BFGS: 56 18:57:40 -744.133100 6.9067 BFGS: 57 18:57:40 -744.521067 7.0500 BFGS: 58 18:57:40 -744.904659 7.1919 BFGS: 59 18:57:40 -745.284619 7.3357 BFGS: 60 18:57:40 -745.661173 7.4738 BFGS: 61 18:57:40 -746.034535 7.6106 BFGS: 62 18:57:40 -746.405128 7.7450 BFGS: 63 18:57:41 -746.773326 7.8770 BFGS: 64 18:57:41 -747.139635 8.0074 BFGS: 65 18:57:41 -747.504590 8.1346 BFGS: 66 18:57:41 -747.868539 8.2590 BFGS: 67 18:57:41 -748.231939 8.3806 BFGS: 68 18:57:41 -748.595280 8.4995 BFGS: 69 18:57:41 -748.959168 8.6161 BFGS: 70 18:57:41 -749.323780 8.7295 BFGS: 71 18:57:41 -749.689872 8.8404 BFGS: 72 18:57:41 -750.057804 8.9485 BFGS: 73 18:57:41 -750.427610 9.0541 BFGS: 74 18:57:41 -750.798873 9.1578 BFGS: 75 18:57:41 -751.171071 9.2602 BFGS: 76 18:57:41 -751.543910 9.3615 BFGS: 77 18:57:41 -751.917231 9.4623 BFGS: 78 18:57:41 -752.290862 9.5628 BFGS: 79 18:57:41 -752.663806 9.6635 BFGS: 80 18:57:41 -753.033909 9.7691 BFGS: 81 18:57:42 -753.401218 9.8793 BFGS: 82 18:57:42 -753.765041 9.9917 BFGS: 83 18:57:42 -754.126363 10.1058 BFGS: 84 18:57:42 -754.484035 10.2273 BFGS: 85 18:57:42 -754.837743 10.3522 BFGS: 86 18:57:42 -755.186774 10.4821 BFGS: 87 18:57:42 -755.530461 10.6173 BFGS: 88 18:57:42 -755.868084 10.7594 BFGS: 89 18:57:42 -756.198651 10.9070 BFGS: 90 18:57:42 -756.521263 11.0616 BFGS: 91 18:57:42 -756.835335 11.2230 BFGS: 92 18:57:42 -757.140841 11.3909 BFGS: 93 18:57:42 -757.438703 11.5636 BFGS: 94 18:57:42 -757.730957 11.7391 BFGS: 95 18:57:42 -758.020298 11.9146 BFGS: 96 18:57:42 -758.309316 12.0874 BFGS: 97 18:57:42 -758.598002 12.2592 BFGS: 98 18:57:42 -758.888930 12.4263 BFGS: 99 18:57:43 -759.182002 12.5897 BFGS: 100 18:57:43 -759.477553 12.7491 BFGS: 101 18:57:43 -759.776142 12.9042 BFGS: 102 18:57:43 -760.078581 13.0545 BFGS: 103 18:57:43 -760.386185 13.1980 BFGS: 104 18:57:43 -760.698511 13.3382 BFGS: 105 18:57:43 -761.019055 13.4708 BFGS: 106 18:57:43 -761.348930 13.5961 BFGS: 107 18:57:43 -761.689393 13.7134 BFGS: 108 18:57:43 -762.041464 13.8223 BFGS: 109 18:57:43 -762.405807 13.9226 BFGS: 110 18:57:43 -762.782694 14.0145 BFGS: 111 18:57:43 -763.172042 14.0981 BFGS: 112 18:57:43 -763.573489 14.1738 BFGS: 113 18:57:43 -763.986481 14.2419 BFGS: 114 18:57:43 -764.410359 14.3026 BFGS: 115 18:57:43 -764.843942 14.3568 BFGS: 116 18:57:43 -765.286836 14.4051 BFGS: 117 18:57:44 -765.738485 14.4494 BFGS: 118 18:57:44 -766.196156 14.4878 BFGS: 119 18:57:44 -766.661675 14.5197 BFGS: 120 18:57:44 -767.134167 14.5466 BFGS: 121 18:57:44 -767.613003 14.5685 BFGS: 122 18:57:44 -768.097584 14.5857 BFGS: 123 18:57:44 -768.587397 14.5987 BFGS: 124 18:57:44 -769.081981 14.6074 BFGS: 125 18:57:44 -769.580994 14.6123 BFGS: 126 18:57:44 -770.085864 14.6109 BFGS: 127 18:57:44 -770.593831 14.6084 BFGS: 128 18:57:44 -771.105057 14.6016 BFGS: 129 18:57:44 -771.619201 14.5919 BFGS: 130 18:57:44 -772.136124 14.5788 BFGS: 131 18:57:44 -772.655637 14.5626 BFGS: 132 18:57:44 -773.177596 14.5432 BFGS: 133 18:57:44 -773.701870 14.5208 BFGS: 134 18:57:45 -774.228351 14.4954 BFGS: 135 18:57:45 -774.756951 14.4671 BFGS: 136 18:57:45 -775.287598 14.4358 BFGS: 137 18:57:45 -775.820236 14.4017 BFGS: 138 18:57:45 -776.354824 14.3646 BFGS: 139 18:57:45 -776.891333 14.3247 BFGS: 140 18:57:45 -777.429745 14.2820 BFGS: 141 18:57:45 -777.965602 14.2367 BFGS: 142 18:57:45 -778.497481 14.1892 BFGS: 143 18:57:45 -779.025508 14.1393 BFGS: 144 18:57:45 -779.549808 14.0873 BFGS: 145 18:57:45 -780.070518 14.0298 BFGS: 146 18:57:45 -780.586056 13.9741 BFGS: 147 18:57:45 -781.098469 13.9151 BFGS: 148 18:57:45 -781.606461 13.8547 BFGS: 149 18:57:45 -782.111952 13.7918 BFGS: 150 18:57:45 -782.615041 13.7270 BFGS: 151 18:57:45 -783.115718 13.6600 BFGS: 152 18:57:46 -783.614040 13.5911 BFGS: 153 18:57:46 -784.110065 13.5202 BFGS: 154 18:57:46 -784.603872 13.4473 BFGS: 155 18:57:46 -785.095546 13.3724 BFGS: 156 18:57:46 -785.585178 13.2957 BFGS: 157 18:57:46 -786.072865 13.2170 BFGS: 158 18:57:46 -786.558707 13.1365 BFGS: 159 18:57:46 -787.042803 13.0541 BFGS: 160 18:57:46 -787.525251 12.9699 BFGS: 161 18:57:46 -788.006148 12.8839 BFGS: 162 18:57:46 -788.485589 12.7961 BFGS: 163 18:57:46 -788.963665 12.7065 BFGS: 164 18:57:46 -789.440463 12.6153 BFGS: 165 18:57:46 -789.916066 12.5223 BFGS: 166 18:57:46 -790.390553 12.4277 BFGS: 167 18:57:46 -790.863997 12.3314 BFGS: 168 18:57:46 -791.336467 12.2336 BFGS: 169 18:57:47 -791.808028 12.1342 BFGS: 170 18:57:47 -792.278740 12.0332 BFGS: 171 18:57:47 -792.748656 11.9307 BFGS: 172 18:57:47 -793.217829 11.8267 BFGS: 173 18:57:47 -793.686303 11.7213 BFGS: 174 18:57:47 -794.154122 11.6144 BFGS: 175 18:57:47 -794.621323 11.5062 BFGS: 176 18:57:47 -795.087942 11.3966 BFGS: 177 18:57:47 -795.554012 11.2857 BFGS: 178 18:57:47 -796.019655 11.1730 BFGS: 179 18:57:47 -796.485575 11.0608 BFGS: 180 18:57:47 -796.950775 10.9474 BFGS: 181 18:57:47 -797.415336 10.8326 BFGS: 182 18:57:47 -797.879336 10.7165 BFGS: 183 18:57:47 -798.342836 10.5992 BFGS: 184 18:57:47 -798.805884 10.4807 BFGS: 185 18:57:47 -799.268524 10.3610 BFGS: 186 18:57:47 -799.730791 10.2401 BFGS: 187 18:57:48 -800.192717 10.1182 BFGS: 188 18:57:48 -800.654329 9.9952 BFGS: 189 18:57:48 -801.115655 9.8712 BFGS: 190 18:57:48 -801.576721 9.7462 BFGS: 191 18:57:48 -802.037552 9.6202 BFGS: 192 18:57:48 -802.498175 9.4933 BFGS: 193 18:57:48 -802.958617 9.3656 BFGS: 194 18:57:48 -803.418905 9.2369 BFGS: 195 18:57:48 -803.879070 9.1075 BFGS: 196 18:57:48 -804.339144 8.9772 BFGS: 197 18:57:48 -804.799161 8.8462 BFGS: 198 18:57:48 -805.259158 8.7145 BFGS: 199 18:57:48 -805.719173 8.5820 BFGS: 200 18:57:48 -806.179249 8.4489 BFGS: 201 18:57:48 -806.639430 8.3151 BFGS: 202 18:57:48 -807.099764 8.1807 BFGS: 203 18:57:48 -807.560302 8.0458 BFGS: 204 18:57:49 -808.021098 7.9103 BFGS: 205 18:57:49 -808.481183 7.7745 BFGS: 206 18:57:49 -808.934451 7.6405 BFGS: 207 18:57:49 -809.381055 7.5080 BFGS: 208 18:57:49 -809.821143 7.3773 BFGS: 209 18:57:49 -810.254865 7.2484 BFGS: 210 18:57:49 -810.682370 7.1211 BFGS: 211 18:57:49 -811.103806 6.9956 BFGS: 212 18:57:49 -811.519322 6.8719 BFGS: 213 18:57:49 -811.929066 6.7499 BFGS: 214 18:57:49 -812.333185 6.6297 BFGS: 215 18:57:49 -812.731826 6.5113 BFGS: 216 18:57:49 -813.125137 6.3946 BFGS: 217 18:57:49 -813.513263 6.2797 BFGS: 218 18:57:49 -813.896348 6.1665 BFGS: 219 18:57:49 -814.274535 6.0551 BFGS: 220 18:57:49 -814.648028 5.9436 BFGS: 221 18:57:50 -815.014637 5.8369 BFGS: 222 18:57:50 -815.377672 5.7323 BFGS: 223 18:57:50 -815.732168 5.7194 BFGS: 224 18:57:50 -816.084438 5.7162 BFGS: 225 18:57:50 -816.434010 5.7134 BFGS: 226 18:57:50 -816.780558 5.7110 BFGS: 227 18:57:50 -817.123901 5.7089 BFGS: 228 18:57:50 -817.463953 5.7071 BFGS: 229 18:57:50 -817.800688 5.7057 BFGS: 230 18:57:50 -818.134124 5.7045 BFGS: 231 18:57:50 -818.464302 5.7035 BFGS: 232 18:57:50 -818.791282 5.7029 BFGS: 233 18:57:50 -819.115132 5.7025 BFGS: 234 18:57:50 -819.435929 5.7023 BFGS: 235 18:57:50 -819.753751 5.7025 BFGS: 236 18:57:50 -820.068679 5.7028 BFGS: 237 18:57:50 -820.380790 5.7035 BFGS: 238 18:57:51 -820.690162 5.7043 BFGS: 239 18:57:51 -820.996869 5.7054 BFGS: 240 18:57:51 -821.301104 5.7105 BFGS: 241 18:57:51 -821.597181 5.7119 BFGS: 242 18:57:51 -821.892302 5.7135 BFGS: 243 18:57:51 -822.186281 5.7154 BFGS: 244 18:57:51 -822.478851 5.7175 BFGS: 245 18:57:51 -822.769817 5.7199 BFGS: 246 18:57:51 -823.059046 5.7224 BFGS: 247 18:57:51 -823.346446 5.7252 BFGS: 248 18:57:51 -823.631960 5.7282 BFGS: 249 18:57:51 -823.915553 5.7313 BFGS: 250 18:57:51 -824.197207 5.7347 BFGS: 251 18:57:51 -824.476917 5.7382 BFGS: 252 18:57:51 -824.754683 5.7418 BFGS: 253 18:57:51 -825.030662 5.7508 BFGS: 254 18:57:52 -825.298632 5.7548 BFGS: 255 18:57:52 -825.566189 5.7588 BFGS: 256 18:57:52 -825.833042 5.7630 BFGS: 257 18:57:52 -826.098959 5.7674 BFGS: 258 18:57:52 -826.363757 5.7720 BFGS: 259 18:57:52 -826.627292 5.7767 BFGS: 260 18:57:52 -826.889453 5.7815 BFGS: 261 18:57:52 -827.150153 5.7865 BFGS: 262 18:57:52 -827.409328 5.7916 BFGS: 263 18:57:52 -827.666929 5.7968 BFGS: 264 18:57:52 -827.922919 5.8021 BFGS: 265 18:57:52 -828.177451 5.8126 BFGS: 266 18:57:52 -828.417415 5.8179 BFGS: 267 18:57:52 -828.659716 5.8235 BFGS: 268 18:57:52 -828.903298 5.8292 BFGS: 269 18:57:52 -829.147324 5.8350 BFGS: 270 18:57:52 -829.391194 5.8410 BFGS: 271 18:57:53 -829.634476 5.8470 BFGS: 272 18:57:53 -829.876861 5.8532 BFGS: 273 18:57:53 -830.118124 5.8594 BFGS: 274 18:57:53 -830.358340 5.8720 BFGS: 275 18:57:53 -830.588375 5.8782 BFGS: 276 18:57:53 -830.817815 5.8846 BFGS: 277 18:57:53 -831.046548 5.8910 BFGS: 278 18:57:53 -831.274452 5.8976 BFGS: 279 18:57:53 -831.501422 5.9042 BFGS: 280 18:57:53 -831.727367 5.9108 BFGS: 281 18:57:53 -831.952208 5.9176 BFGS: 282 18:57:53 -832.175882 5.9244 BFGS: 283 18:57:53 -832.398333 5.9313 BFGS: 284 18:57:53 -832.619516 5.9382 BFGS: 285 18:57:53 -832.839394 5.9452 BFGS: 286 18:57:53 -833.057939 5.9523 BFGS: 287 18:57:53 -833.275125 5.9594 BFGS: 288 18:57:54 -833.490934 5.9665 BFGS: 289 18:57:54 -833.705353 5.9737 BFGS: 290 18:57:54 -833.918374 5.9809 BFGS: 291 18:57:54 -834.130207 5.9943 BFGS: 292 18:57:54 -834.345618 6.0018 BFGS: 293 18:57:54 -834.558847 6.0093 BFGS: 294 18:57:54 -834.769874 6.0167 BFGS: 295 18:57:54 -834.978762 6.0242 BFGS: 296 18:57:54 -835.185605 6.0318 BFGS: 297 18:57:54 -835.390506 6.0393 BFGS: 298 18:57:54 -835.593579 6.0469 BFGS: 299 18:57:54 -835.794949 6.0545 BFGS: 300 18:57:54 -835.994757 6.0621 BFGS: 301 18:57:54 -836.193189 6.0698 BFGS: 302 18:57:54 -836.390595 6.0774 BFGS: 303 18:57:54 -836.586479 6.0851 BFGS: 304 18:57:55 -836.781017 6.0928 BFGS: 305 18:57:55 -836.974514 6.1006 BFGS: 306 18:57:55 -837.167389 6.1101 BFGS: 307 18:57:55 -837.358776 6.1179 BFGS: 308 18:57:55 -837.550597 6.1258 BFGS: 309 18:57:55 -837.743116 6.1337 BFGS: 310 18:57:55 -837.936636 6.1417 BFGS: 311 18:57:55 -838.131453 6.1497 BFGS: 312 18:57:55 -838.327842 6.1578 BFGS: 313 18:57:55 -838.526052 6.1659 BFGS: 314 18:57:55 -838.726303 6.1742 BFGS: 315 18:57:55 -838.928783 6.1825 BFGS: 316 18:57:55 -839.133652 6.1909 BFGS: 317 18:57:55 -839.341042 6.1994 BFGS: 318 18:57:55 -839.551055 6.2079 BFGS: 319 18:57:55 -839.763771 6.2166 BFGS: 320 18:57:55 -839.979244 6.2255 BFGS: 321 18:57:56 -840.197505 6.2344 BFGS: 322 18:57:56 -840.418567 6.2434 BFGS: 323 18:57:56 -840.642423 6.2526 BFGS: 324 18:57:56 -840.869050 6.2620 BFGS: 325 18:57:56 -841.098414 6.2714 BFGS: 326 18:57:56 -841.330464 6.2811 BFGS: 327 18:57:56 -841.565144 6.2909 BFGS: 328 18:57:56 -841.802387 6.3008 BFGS: 329 18:57:56 -842.042121 6.3109 BFGS: 330 18:57:56 -842.284273 6.3212 BFGS: 331 18:57:56 -842.528764 6.3317 BFGS: 332 18:57:56 -842.775516 6.3423 BFGS: 333 18:57:56 -843.024523 6.3566 BFGS: 334 18:57:56 -843.293095 6.3680 BFGS: 335 18:57:56 -843.562500 6.3795 BFGS: 336 18:57:56 -843.832152 6.3912 BFGS: 337 18:57:57 -844.102123 6.4091 BFGS: 338 18:57:57 -844.374072 6.4213 BFGS: 339 18:57:57 -844.646571 6.4337 BFGS: 340 18:57:57 -844.919477 6.4463 BFGS: 341 18:57:57 -845.192759 6.4590 BFGS: 342 18:57:57 -845.466442 6.4719 BFGS: 343 18:57:57 -845.740587 6.4850 BFGS: 344 18:57:57 -846.015274 6.4983 BFGS: 345 18:57:57 -846.290596 6.5117 BFGS: 346 18:57:57 -846.566654 6.5254 BFGS: 347 18:57:57 -846.843549 6.5392 BFGS: 348 18:57:57 -847.121382 6.5532 BFGS: 349 18:57:57 -847.400336 6.5714 BFGS: 350 18:57:57 -847.686200 6.5859 BFGS: 351 18:57:57 -847.972842 6.6006 BFGS: 352 18:57:57 -848.260373 6.6222 BFGS: 353 18:57:58 -848.568993 6.6378 BFGS: 354 18:57:58 -848.876357 6.6536 BFGS: 355 18:57:58 -849.182600 6.6695 BFGS: 356 18:57:58 -849.487946 6.6855 BFGS: 357 18:57:58 -849.792664 6.7017 BFGS: 358 18:57:58 -850.097030 6.7181 BFGS: 359 18:57:58 -850.401319 6.7345 BFGS: 360 18:57:58 -850.706812 6.7750 BFGS: 361 18:57:58 -851.093851 6.7949 BFGS: 362 18:57:58 -851.474640 6.8147 BFGS: 363 18:57:58 -851.847399 6.8344 BFGS: 364 18:57:58 -852.212778 6.8542 BFGS: 365 18:57:58 -852.571806 6.8738 BFGS: 366 18:57:58 -852.925521 6.8935 BFGS: 367 18:57:58 -853.274887 6.9131 BFGS: 368 18:57:58 -853.620771 6.9328 BFGS: 369 18:57:59 -853.963943 6.9524 BFGS: 370 18:57:59 -854.305088 6.9721 BFGS: 371 18:57:59 -854.644809 6.9919 BFGS: 372 18:57:59 -854.983647 7.0117 BFGS: 373 18:57:59 -855.322077 7.0317 BFGS: 374 18:57:59 -855.660525 7.0517 BFGS: 375 18:57:59 -855.999386 7.0752 BFGS: 376 18:57:59 -856.331505 7.0951 BFGS: 377 18:57:59 -856.665510 7.1153 BFGS: 378 18:57:59 -857.001697 7.1356 BFGS: 379 18:57:59 -857.340212 7.1561 BFGS: 380 18:57:59 -857.681179 7.1768 BFGS: 381 18:57:59 -858.024896 7.2066 BFGS: 382 18:57:59 -858.393933 7.2288 BFGS: 383 18:57:59 -858.763869 7.2510 BFGS: 384 18:57:59 -859.134576 7.2733 BFGS: 385 18:58:00 -859.506251 7.2958 BFGS: 386 18:58:00 -859.879141 7.3184 BFGS: 387 18:58:00 -860.253498 7.3411 BFGS: 388 18:58:00 -860.629565 7.3640 BFGS: 389 18:58:00 -861.007574 7.3871 BFGS: 390 18:58:00 -861.387741 7.4103 BFGS: 391 18:58:00 -861.770271 7.4337 BFGS: 392 18:58:00 -862.155358 7.4573 BFGS: 393 18:58:00 -862.543182 7.4810 BFGS: 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8.9887 BFGS: 1733 18:59:53 -1901.614258 8.9581 BFGS: 1734 18:59:53 -1901.614500 8.9433 BFGS: 1735 18:59:53 -1901.614597 8.9375 BFGS: 1736 18:59:53 -1901.614653 8.9297 BFGS: 1737 18:59:53 -1901.614661 8.9283 BFGS: 1738 18:59:53 -1901.614665 8.9273 BFGS: 1739 18:59:53 -1901.614669 8.9270 BFGS: 1740 18:59:53 -1901.614685 8.9260 BFGS: 1741 18:59:53 -1901.614722 8.9247 BFGS: 1742 18:59:54 -1901.614823 8.9225 BFGS: 1743 18:59:54 -1901.615083 8.9189 BFGS: 1744 18:59:54 -1901.615768 8.9129 BFGS: 1745 18:59:54 -1901.617554 8.9032 BFGS: 1746 18:59:54 -1901.622235 8.8869 BFGS: 1747 18:59:54 -1901.634467 8.8592 BFGS: 1748 18:59:54 -1901.661560 8.8147 BFGS: 1749 18:59:54 -1901.705014 8.7782 BFGS: 1750 18:59:54 -1901.769213 8.7388 BFGS: 1751 18:59:54 -1901.857857 8.6906 BFGS: 1752 18:59:55 -1901.968892 8.6452 BFGS: 1753 18:59:55 -1902.105424 8.5943 BFGS: 1754 18:59:55 -1902.265312 8.5407 BFGS: 1755 18:59:55 -1902.447570 8.5741 BFGS: 1756 18:59:55 -1902.651151 8.6646 BFGS: 1757 18:59:55 -1902.875012 8.7454 BFGS: 1758 18:59:55 -1903.118126 8.8169 BFGS: 1759 18:59:55 -1903.379520 8.8765 BFGS: 1760 18:59:55 -1903.661838 8.9364 BFGS: 1761 18:59:55 -1903.957322 8.9884 BFGS: 1762 18:59:56 -1904.264031 9.0232 BFGS: 1763 18:59:56 -1904.588816 9.0553 BFGS: 1764 18:59:56 -1904.928057 9.0810 BFGS: 1765 18:59:56 -1905.280775 9.0998 BFGS: 1766 18:59:56 -1905.654043 9.1198 BFGS: 1767 18:59:56 -1906.032047 9.1278 BFGS: 1768 18:59:56 -1906.420774 9.1294 BFGS: 1769 18:59:56 -1906.820107 9.1254 BFGS: 1770 18:59:56 -1907.229539 9.1058 BFGS: 1771 18:59:56 -1907.650477 9.1011 BFGS: 1772 18:59:57 -1908.078076 9.0836 BFGS: 1773 18:59:57 -1908.513781 9.0602 BFGS: 1774 18:59:57 -1908.957380 9.0320 BFGS: 1775 18:59:57 -1909.408281 8.9995 BFGS: 1776 18:59:57 -1909.865916 8.9628 BFGS: 1777 18:59:57 -1910.329734 8.9220 BFGS: 1778 18:59:57 -1910.799405 8.9070 BFGS: 1779 18:59:57 -1911.266013 8.8459 BFGS: 1780 18:59:57 -1911.745507 8.7918 BFGS: 1781 18:59:57 -1912.229740 8.7360 BFGS: 1782 18:59:58 -1912.717511 8.6773 BFGS: 1783 18:59:58 -1913.208320 8.6155 BFGS: 1784 18:59:58 -1913.701699 8.5507 BFGS: 1785 18:59:58 -1914.197172 8.4830 BFGS: 1786 18:59:58 -1914.694271 8.4126 BFGS: 1787 18:59:58 -1915.192533 8.3396 BFGS: 1788 18:59:58 -1915.691554 8.2539 BFGS: 1789 18:59:58 -1916.190602 8.1869 BFGS: 1790 18:59:58 -1916.688849 8.1091 BFGS: 1791 18:59:59 -1917.186908 8.0277 BFGS: 1792 18:59:59 -1917.684317 7.9438 BFGS: 1793 18:59:59 -1918.180496 7.8580 BFGS: 1794 18:59:59 -1918.675065 7.7816 BFGS: 1795 18:59:59 -1919.161889 7.6867 BFGS: 1796 18:59:59 -1919.650970 7.5953 BFGS: 1797 18:59:59 -1920.138245 7.5192 BFGS: 1798 18:59:59 -1920.620391 7.4178 BFGS: 1799 18:59:59 -1921.101566 7.3218 BFGS: 1800 18:59:59 -1921.579621 7.2284 BFGS: 1801 19:00:00 -1922.041726 7.1317 BFGS: 1802 19:00:00 -1922.509079 7.0343 BFGS: 1803 19:00:00 -1922.973455 6.9391 BFGS: 1804 19:00:00 -1923.422174 6.8423 BFGS: 1805 19:00:00 -1923.863854 6.7420 BFGS: 1806 19:00:00 -1924.310556 6.6428 BFGS: 1807 19:00:00 -1924.753762 6.5431 BFGS: 1808 19:00:00 -1925.191999 6.4429 BFGS: 1809 19:00:00 -1925.625165 6.3402 BFGS: 1810 19:00:00 -1926.054234 6.2435 BFGS: 1811 19:00:01 -1926.476688 6.1426 BFGS: 1812 19:00:01 -1926.892237 6.0415 BFGS: 1813 19:00:01 -1927.301611 5.9403 BFGS: 1814 19:00:01 -1927.704079 5.8393 BFGS: 1815 19:00:01 -1928.099054 5.7387 BFGS: 1816 19:00:01 -1928.486617 5.6385 BFGS: 1817 19:00:01 -1928.866849 5.5387 BFGS: 1818 19:00:01 -1929.239835 5.4394 BFGS: 1819 19:00:01 -1929.605656 5.3406 BFGS: 1820 19:00:01 -1929.964394 5.2424 BFGS: 1821 19:00:02 -1930.316130 5.1446 BFGS: 1822 19:00:02 -1930.660944 5.0474 BFGS: 1823 19:00:02 -1930.998915 4.9509 BFGS: 1824 19:00:02 -1931.330122 4.8549 BFGS: 1825 19:00:02 -1931.654641 4.7595 BFGS: 1826 19:00:02 -1931.972917 4.6648 BFGS: 1827 19:00:02 -1932.281018 4.5699 BFGS: 1828 19:00:02 -1932.587275 4.4764 BFGS: 1829 19:00:02 -1932.886439 4.3843 BFGS: 1830 19:00:02 -1933.179170 4.2929 BFGS: 1831 19:00:03 -1933.465637 4.2022 BFGS: 1832 19:00:03 -1933.746008 4.1122 BFGS: 1833 19:00:03 -1934.017245 4.0286 BFGS: 1834 19:00:03 -1934.285112 3.9408 BFGS: 1835 19:00:03 -1934.547825 3.8449 BFGS: 1836 19:00:03 -1934.800717 3.7853 BFGS: 1837 19:00:03 -1935.053449 3.6919 BFGS: 1838 19:00:03 -1935.299489 3.6056 BFGS: 1839 19:00:03 -1935.539750 3.5204 BFGS: 1840 19:00:04 -1935.773454 3.4381 BFGS: 1841 19:00:04 -1936.002526 3.3783 BFGS: 1842 19:00:04 -1936.229152 3.2800 BFGS: 1843 19:00:04 -1936.448031 3.1951 BFGS: 1844 19:00:04 -1936.660963 3.1128 BFGS: 1845 19:00:04 -1936.868494 3.0316 BFGS: 1846 19:00:04 -1937.070736 2.9576 BFGS: 1847 19:00:04 -1937.268340 2.8741 BFGS: 1848 19:00:04 -1937.460241 2.7951 BFGS: 1849 19:00:04 -1937.647039 2.7271 BFGS: 1850 19:00:05 -1937.829923 2.6437 BFGS: 1851 19:00:05 -1938.006906 2.5663 BFGS: 1852 19:00:05 -1938.178658 2.4903 BFGS: 1853 19:00:05 -1938.345451 2.4151 BFGS: 1854 19:00:05 -1938.507326 2.3408 BFGS: 1855 19:00:05 -1938.664342 2.2671 BFGS: 1856 19:00:05 -1938.816626 2.1942 BFGS: 1857 19:00:05 -1938.962845 2.1264 BFGS: 1858 19:00:05 -1939.105576 2.0559 BFGS: 1859 19:00:05 -1939.243815 1.9852 BFGS: 1860 19:00:06 -1939.377448 1.9149 BFGS: 1861 19:00:06 -1939.506476 1.8454 BFGS: 1862 19:00:06 -1939.630928 1.7765 BFGS: 1863 19:00:06 -1939.750841 1.7082 BFGS: 1864 19:00:06 -1939.866249 1.6407 BFGS: 1865 19:00:06 -1939.977187 1.5737 BFGS: 1866 19:00:06 -1940.083690 1.5074 BFGS: 1867 19:00:06 -1940.185790 1.4417 BFGS: 1868 19:00:06 -1940.283519 1.3767 BFGS: 1869 19:00:06 -1940.376909 1.3122 BFGS: 1870 19:00:07 -1940.466037 1.2465 BFGS: 1871 19:00:07 -1940.550684 1.1868 BFGS: 1872 19:00:07 -1940.631259 1.1303 BFGS: 1873 19:00:07 -1940.708173 1.0697 BFGS: 1874 19:00:07 -1940.781044 1.0084 BFGS: 1875 19:00:07 -1940.849761 0.9474 BFGS: 1876 19:00:07 -1940.914342 0.8870 BFGS: 1877 19:00:07 -1940.974804 0.8271 BFGS: 1878 19:00:07 -1941.031173 0.7677 BFGS: 1879 19:00:07 -1941.083472 0.7088 BFGS: 1880 19:00:08 -1941.131847 0.6514 BFGS: 1881 19:00:08 -1941.176462 0.5918 BFGS: 1882 19:00:08 -1941.216879 0.5342 BFGS: 1883 19:00:08 -1941.253278 0.4776 BFGS: 1884 19:00:08 -1941.285715 0.4215 BFGS: 1885 19:00:08 -1941.314216 0.3659 BFGS: 1886 19:00:08 -1941.338805 0.3109 BFGS: 1887 19:00:08 -1941.359503 0.2563 BFGS: 1888 19:00:08 -1941.376421 0.2024 BFGS: 1889 19:00:08 -1941.389642 0.1488 BFGS: 1890 19:00:09 -1941.398941 0.0958 BFGS: 1891 19:00:09 -1941.404492 0.0554 BFGS: 1892 19:00:09 -1941.406556 0.0045 BFGS: 1893 19:00:09 -1941.406564 0.0032 BFGS: 1894 19:00:09 -1941.406564 0.0028 BFGS: 1895 19:00:09 -1941.406565 0.0025 BFGS: 1896 19:00:09 -1941.406565 0.0010 BFGS: 1897 19:00:09 -1941.406565 0.0006 BFGS: 1898 19:00:09 -1941.406565 0.0004 BFGS: 1899 19:00:10 -1941.406565 0.0003 BFGS: 1900 19:00:10 -1941.406565 0.0001 BFGS: 1901 19:00:10 -1941.406565 0.0000 BFGS: 1902 19:00:10 -1941.406565 0.0000 BFGS: 1903 19:00:10 -1941.406565 0.0000 BFGS: 1904 19:00:10 -1941.406565 0.0000 BFGS: 1905 19:00:10 -1941.406565 0.0000 BFGS: 1906 19:00:10 -1941.406565 0.0000 Minimization converged after 1906 steps. Maximum force component: 8.684083655306601e-09 eV/Angstrom Maximum stress component: 6.86581346768458e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.76610710e-02 0.00000000e+00 0.00000000e+00] [9.62338929e-01 0.00000000e+00 7.95516641e-17] [2.12338929e-01 2.50000000e-01 2.50000000e-01] [2.87661071e-01 2.50000000e-01 2.50000000e-01] [3.76610710e-02 5.00000000e-01 5.00000000e-01] [9.62338929e-01 5.00000000e-01 5.00000000e-01] [2.12338929e-01 7.50000000e-01 7.50000000e-01] [2.87661071e-01 7.50000000e-01 7.50000000e-01] [5.37661071e-01 0.00000000e+00 5.00000000e-01] [4.62338929e-01 0.00000000e+00 5.00000000e-01] [7.12338929e-01 2.50000000e-01 7.50000000e-01] [7.87661071e-01 2.50000000e-01 7.50000000e-01] [5.37661071e-01 5.00000000e-01 5.00785503e-27] [4.62338929e-01 5.00000000e-01 7.95516641e-17] [7.12338929e-01 7.50000000e-01 2.50000000e-01] [7.87661071e-01 7.50000000e-01 2.50000000e-01] [5.36017484e-01 0.00000000e+00 7.95516641e-17] [4.63982516e-01 0.00000000e+00 1.66689006e-26] [7.13982516e-01 2.50000000e-01 2.50000000e-01] [7.86017484e-01 2.50000000e-01 2.50000000e-01] [5.36017484e-01 5.00000000e-01 5.00000000e-01] [4.63982516e-01 5.00000000e-01 5.00000000e-01] [7.13982516e-01 7.50000000e-01 7.50000000e-01] [7.86017484e-01 7.50000000e-01 7.50000000e-01] [3.60174840e-02 0.00000000e+00 5.00000000e-01] [9.63982516e-01 0.00000000e+00 5.00000000e-01] [2.13982516e-01 2.50000000e-01 7.50000000e-01] [2.86017484e-01 2.50000000e-01 7.50000000e-01] [3.60174840e-02 5.00000000e-01 7.95516641e-17] [9.63982516e-01 5.00000000e-01 1.15179057e-26] [2.13982516e-01 7.50000000e-01 2.50000000e-01] [2.86017484e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.73676976e-01 0.00000000e+00] [1.00000000e+00 2.26323024e-01 7.95516642e-17] [2.50000000e-01 4.76323024e-01 2.50000000e-01] [2.50000000e-01 2.36769763e-02 2.50000000e-01] [1.00000000e+00 2.73676976e-01 5.00000000e-01] [1.00000000e+00 7.26323024e-01 5.00000000e-01] [2.50000000e-01 9.76323024e-01 7.50000000e-01] [2.50000000e-01 5.23676976e-01 7.50000000e-01] [5.00000000e-01 7.73676976e-01 5.00000000e-01] [5.00000000e-01 2.26323024e-01 5.00000000e-01] [7.50000000e-01 4.76323024e-01 7.50000000e-01] [7.50000000e-01 2.36769763e-02 7.50000000e-01] [5.00000000e-01 2.73676976e-01 3.00572325e-26] [5.00000000e-01 7.26323024e-01 7.95516641e-17] [7.50000000e-01 9.76323024e-01 2.50000000e-01] [7.50000000e-01 5.23676976e-01 2.50000000e-01] [1.87664333e-01 4.00911893e-01 8.58027807e-01] [8.12335667e-01 5.99088107e-01 8.58027807e-01] [8.12335667e-01 4.00911893e-01 1.41972193e-01] [1.87664333e-01 5.99088107e-01 1.41972193e-01] [6.23356668e-02 8.49088107e-01 3.91972193e-01] [4.37664333e-01 6.50911893e-01 3.91972193e-01] [4.37664333e-01 8.49088107e-01 1.08027807e-01] [6.23356668e-02 6.50911893e-01 1.08027807e-01] [1.87664333e-01 9.00911893e-01 3.58027807e-01] [8.12335667e-01 9.90881070e-02 3.58027807e-01] [8.12335667e-01 9.00911893e-01 6.41972193e-01] [1.87664333e-01 9.90881070e-02 6.41972193e-01] [6.23356668e-02 3.49088107e-01 8.91972193e-01] [4.37664333e-01 1.50911893e-01 8.91972193e-01] [4.37664333e-01 3.49088107e-01 6.08027807e-01] [6.23356668e-02 1.50911893e-01 6.08027807e-01] [6.87664333e-01 4.00911893e-01 3.58027807e-01] [3.12335667e-01 5.99088107e-01 3.58027807e-01] [3.12335667e-01 4.00911893e-01 6.41972193e-01] [6.87664333e-01 5.99088107e-01 6.41972193e-01] [5.62335667e-01 8.49088107e-01 8.91972193e-01] [9.37664333e-01 6.50911893e-01 8.91972193e-01] [9.37664333e-01 8.49088107e-01 6.08027807e-01] [5.62335667e-01 6.50911893e-01 6.08027807e-01] [6.87664333e-01 9.00911893e-01 8.58027807e-01] [3.12335667e-01 9.90881070e-02 8.58027807e-01] [3.12335667e-01 9.00911893e-01 1.41972193e-01] [6.87664333e-01 9.90881070e-02 1.41972193e-01] [5.62335667e-01 3.49088107e-01 3.91972193e-01] [9.37664333e-01 1.50911893e-01 3.91972193e-01] [9.37664333e-01 3.49088107e-01 1.08027807e-01] [5.62335667e-01 1.50911893e-01 1.08027807e-01]] cellpar = Cell([17.477670632176668, 10.360458409120792, 2.522536859671572]) forces = [[-2.20599217e-28 3.26918424e-29 2.22872240e-28] [ 6.06647847e-28 0.00000000e+00 -3.97986142e-29] [-5.51498043e-29 -2.28842897e-28 7.16375056e-29] [ 0.00000000e+00 3.26918424e-29 9.55166741e-29] [ 2.75749022e-29 6.33404446e-29 7.95972284e-30] [ 1.24087060e-28 4.90377636e-29 -2.22872240e-28] [ 0.00000000e+00 6.53836848e-29 1.27355565e-28] [ 4.41198434e-28 0.00000000e+00 1.59194457e-28] [ 5.51498043e-28 0.00000000e+00 -1.27355565e-28] [ 3.30898826e-28 6.53836848e-29 1.27355565e-28] [ 4.48092160e-29 4.90377636e-29 -3.58187528e-29] [ 1.37874511e-29 -9.60322870e-29 -5.17381985e-29] [ 2.75749022e-28 1.79805133e-28 -3.97986142e-29] [-2.75749022e-29 8.17296060e-29 0.00000000e+00] [ 0.00000000e+00 7.04917852e-29 -3.97986142e-30] [-4.54985886e-28 -3.67783227e-29 2.24862170e-28] [-7.28677658e-10 -1.53243011e-30 -1.59194457e-29] [ 7.28677658e-10 2.55405019e-30 3.18388914e-29] [ 7.28677658e-10 2.04324015e-30 -4.77583371e-29] [-7.28677658e-10 3.57567026e-30 3.97986142e-29] [-7.28677658e-10 -2.04324015e-30 1.59194457e-29] [ 7.28677658e-10 -3.06486022e-30 1.59194457e-29] [ 7.28677658e-10 -2.55405019e-31 -1.59194457e-29] [-7.28677658e-10 -2.36249642e-30 2.78590299e-29] [-7.28677658e-10 2.04324015e-30 3.18388914e-29] [ 7.28677658e-10 2.04324015e-30 0.00000000e+00] [ 7.28677658e-10 2.16296125e-30 -1.59194457e-29] [-7.28677658e-10 6.38512547e-32 3.18388914e-29] [-7.28677658e-10 -2.04324015e-30 -1.59194457e-29] [ 7.28677658e-10 1.02162007e-30 0.00000000e+00] [ 7.28677658e-10 -2.04324015e-30 -2.38791685e-29] [-7.28677658e-10 0.00000000e+00 0.00000000e+00] [ 6.19584189e-09 -6.53836848e-29 3.18388914e-29] [-6.19584189e-09 -9.80755272e-29 1.27355565e-28] [-6.19584189e-09 1.96151054e-28 6.36777827e-29] [ 6.19584189e-09 -1.63459212e-28 -3.18388914e-29] [ 6.19584189e-09 -1.96151054e-28 -6.36777827e-29] [-6.19584189e-09 1.30767370e-28 3.18388914e-29] [-6.19584189e-09 -6.53836848e-29 -1.01486466e-28] [ 6.19584189e-09 9.80755272e-29 3.18388914e-29] [ 6.19584189e-09 2.61534739e-28 -3.18388914e-29] [-6.19584189e-09 3.26918424e-28 0.00000000e+00] [-6.19584189e-09 -1.63459212e-29 -7.95972284e-30] [ 6.19584189e-09 4.90377636e-29 -9.55166741e-29] [ 6.19584189e-09 0.00000000e+00 -6.36777827e-29] [-6.19584189e-09 -6.53836848e-29 6.36777827e-29] [-6.19584189e-09 -2.61534739e-28 3.18388914e-29] [ 6.19584189e-09 -3.26918424e-28 3.97986142e-30] [-2.75749022e-29 -8.68408366e-09 1.91033348e-28] [ 2.75749022e-29 8.68408366e-09 -6.36777827e-29] [ 4.13623532e-28 8.68408366e-09 -6.36777827e-29] [ 1.37874511e-29 -8.68408366e-09 5.57180599e-29] [-8.27247065e-29 -8.68408366e-09 7.95972284e-29] [ 0.00000000e+00 8.68408366e-09 -6.36777827e-29] [ 4.68773337e-28 8.68408366e-09 -1.59194457e-29] [-2.75749022e-29 -8.68408366e-09 -6.36777827e-29] [ 1.37874511e-29 -8.68408366e-09 3.18388914e-29] [ 1.37874511e-28 8.68408366e-09 0.00000000e+00] [ 1.65449413e-28 8.68408366e-09 0.00000000e+00] [-1.10299609e-28 -8.68408366e-09 1.59194457e-29] [ 4.13623532e-29 -8.68408366e-09 1.59194457e-29] [ 8.27247065e-29 8.68408366e-09 -1.59194457e-29] [-1.37874511e-29 8.68408366e-09 -1.59194457e-29] [-1.10299609e-28 -8.68408366e-09 0.00000000e+00] [ 1.35894297e-09 1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 -1.23867196e-09] [ 1.35894297e-09 1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 -1.23867196e-09] [ 1.35894297e-09 1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 -1.23867196e-09] [ 1.35894297e-09 1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 1.23867196e-09] [-1.35894297e-09 -1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 1.63142277e-09 1.23867196e-09] [ 1.35894297e-09 -1.63142277e-09 -1.23867196e-09] [-1.35894297e-09 1.63142277e-09 -1.23867196e-09]] stress = [-5.97499694e-10 -6.92933758e-11 -6.86581347e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -20.22298505317833 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 19:00:43 -440.533688 37.9782 BFGS: 1 19:00:43 -506.489577 19.9642 BFGS: 2 19:00:43 -548.725049 18.7695 BFGS: 3 19:00:43 -575.800978 16.0559 BFGS: 4 19:00:43 -609.936237 12.8733 BFGS: 5 19:00:43 -635.641952 11.6924 BFGS: 6 19:00:43 -657.821279 10.0786 BFGS: 7 19:00:44 -672.070480 9.3352 BFGS: 8 19:00:44 -682.490011 8.9033 BFGS: 9 19:00:44 -691.400099 8.5997 BFGS: 10 19:00:44 -699.714441 8.3591 BFGS: 11 19:00:44 -707.799319 8.1158 BFGS: 12 19:00:44 -715.753105 7.8734 BFGS: 13 19:00:44 -723.612315 7.6025 BFGS: 14 19:00:44 -731.347534 7.3130 BFGS: 15 19:00:44 -738.917329 7.3575 BFGS: 16 19:00:44 -746.254585 7.7452 BFGS: 17 19:00:44 -753.272444 8.0437 BFGS: 18 19:00:44 -759.820427 8.2327 BFGS: 19 19:00:44 -765.704997 8.3087 BFGS: 20 19:00:44 -770.689642 8.2624 BFGS: 21 19:00:44 -774.560550 8.1083 BFGS: 22 19:00:44 -777.255808 7.8784 BFGS: 23 19:00:44 -778.951791 7.6209 BFGS: 24 19:00:44 -780.003278 7.3817 BFGS: 25 19:00:44 -780.744419 7.1830 BFGS: 26 19:00:45 -781.363135 7.0236 BFGS: 27 19:00:45 -781.934703 6.8942 BFGS: 28 19:00:45 -782.486300 6.7865 BFGS: 29 19:00:45 -783.028453 6.6947 BFGS: 30 19:00:45 -783.565885 6.6148 BFGS: 31 19:00:45 -784.101061 6.5441 BFGS: 32 19:00:45 -784.635412 6.4806 BFGS: 33 19:00:45 -785.169849 6.4228 BFGS: 34 19:00:45 -785.705355 6.3697 BFGS: 35 19:00:45 -786.241871 6.3205 BFGS: 36 19:00:45 -786.779610 6.2745 BFGS: 37 19:00:45 -787.318709 6.2314 BFGS: 38 19:00:45 -787.859250 6.1906 BFGS: 39 19:00:45 -788.401275 6.1519 BFGS: 40 19:00:45 -788.944796 6.1149 BFGS: 41 19:00:45 -789.489806 6.0795 BFGS: 42 19:00:45 -790.036285 6.0454 BFGS: 43 19:00:45 -790.584202 6.0124 BFGS: 44 19:00:45 -791.133517 5.9805 BFGS: 45 19:00:46 -791.684189 5.9646 BFGS: 46 19:00:46 -792.236170 5.9573 BFGS: 47 19:00:46 -792.789869 5.9709 BFGS: 48 19:00:46 -793.347098 5.9647 BFGS: 49 19:00:46 -793.906321 5.9591 BFGS: 50 19:00:46 -794.467315 5.9539 BFGS: 51 19:00:46 -795.029864 5.9491 BFGS: 52 19:00:46 -795.593756 5.9446 BFGS: 53 19:00:46 -796.158780 5.9403 BFGS: 54 19:00:46 -796.724720 5.9363 BFGS: 55 19:00:46 -797.291357 5.9324 BFGS: 56 19:00:46 -797.858462 5.9286 BFGS: 57 19:00:46 -798.425795 5.9249 BFGS: 58 19:00:46 -798.993099 5.9212 BFGS: 59 19:00:46 -799.560336 5.9174 BFGS: 60 19:00:46 -800.127474 5.9136 BFGS: 61 19:00:46 -800.694459 5.9096 BFGS: 62 19:00:46 -801.261309 5.9058 BFGS: 63 19:00:46 -801.827583 5.9016 BFGS: 64 19:00:47 -802.393663 5.8973 BFGS: 65 19:00:47 -802.959432 5.8929 BFGS: 66 19:00:47 -803.524777 5.8884 BFGS: 67 19:00:47 -804.089584 5.8838 BFGS: 68 19:00:47 -804.653739 5.8789 BFGS: 69 19:00:47 -805.217123 5.8739 BFGS: 70 19:00:47 -805.779607 5.8687 BFGS: 71 19:00:47 -806.341051 5.8633 BFGS: 72 19:00:47 -806.901299 5.8576 BFGS: 73 19:00:47 -807.460175 5.8517 BFGS: 74 19:00:47 -808.017481 5.8454 BFGS: 75 19:00:47 -808.572988 5.8388 BFGS: 76 19:00:47 -809.126437 5.8318 BFGS: 77 19:00:47 -809.677524 5.8244 BFGS: 78 19:00:47 -810.225899 5.8166 BFGS: 79 19:00:47 -810.771151 5.8082 BFGS: 80 19:00:47 -811.312800 5.7992 BFGS: 81 19:00:47 -811.850274 5.7895 BFGS: 82 19:00:48 -812.382898 5.7885 BFGS: 83 19:00:48 -812.910001 5.8505 BFGS: 84 19:00:48 -813.431595 5.9147 BFGS: 85 19:00:48 -813.944456 5.9842 BFGS: 86 19:00:48 -814.447769 6.0586 BFGS: 87 19:00:48 -814.939723 6.1382 BFGS: 88 19:00:48 -815.418231 6.2235 BFGS: 89 19:00:48 -815.881076 6.3144 BFGS: 90 19:00:48 -816.326536 6.4100 BFGS: 91 19:00:48 -816.752862 6.5150 BFGS: 92 19:00:48 -817.160298 6.6114 BFGS: 93 19:00:48 -817.564113 6.6886 BFGS: 94 19:00:48 -817.972165 6.7416 BFGS: 95 19:00:48 -818.388450 6.7731 BFGS: 96 19:00:48 -818.814171 6.7886 BFGS: 97 19:00:48 -819.248854 6.7981 BFGS: 98 19:00:48 -819.686947 6.8008 BFGS: 99 19:00:48 -820.132699 6.7972 BFGS: 100 19:00:48 -820.584458 6.7903 BFGS: 101 19:00:49 -821.041074 6.7816 BFGS: 102 19:00:49 -821.501731 6.7722 BFGS: 103 19:00:49 -821.965826 6.7624 BFGS: 104 19:00:49 -822.432890 6.7524 BFGS: 105 19:00:49 -822.902540 6.7424 BFGS: 106 19:00:49 -823.374658 6.7325 BFGS: 107 19:00:49 -823.846724 6.7249 BFGS: 108 19:00:49 -824.321031 6.7164 BFGS: 109 19:00:49 -824.797125 6.7075 BFGS: 110 19:00:49 -825.274693 6.6985 BFGS: 111 19:00:49 -825.753495 6.6897 BFGS: 112 19:00:49 -826.233332 6.6809 BFGS: 113 19:00:49 -826.714032 6.6723 BFGS: 114 19:00:49 -827.195443 6.6640 BFGS: 115 19:00:49 -827.677433 6.6557 BFGS: 116 19:00:49 -828.159882 6.6477 BFGS: 117 19:00:49 -828.642684 6.6399 BFGS: 118 19:00:49 -829.125746 6.6321 BFGS: 119 19:00:50 -829.608985 6.6246 BFGS: 120 19:00:50 -830.092446 6.6171 BFGS: 121 19:00:50 -830.574266 6.6116 BFGS: 122 19:00:50 -831.056523 6.6053 BFGS: 123 19:00:50 -831.538961 6.5985 BFGS: 124 19:00:50 -832.021446 6.5916 BFGS: 125 19:00:50 -832.503896 6.5846 BFGS: 126 19:00:50 -832.986361 6.5706 BFGS: 127 19:00:50 -833.465647 6.5712 BFGS: 128 19:00:50 -833.946075 6.5681 BFGS: 129 19:00:50 -834.426895 6.5680 BFGS: 130 19:00:50 -834.905097 6.5661 BFGS: 131 19:00:50 -835.381501 6.5651 BFGS: 132 19:00:50 -835.858352 6.5619 BFGS: 133 19:00:50 -836.334985 6.5580 BFGS: 134 19:00:50 -836.811194 6.5537 BFGS: 135 19:00:50 -837.286919 6.5492 BFGS: 136 19:00:50 -837.762148 6.5446 BFGS: 137 19:00:51 -838.236887 6.5397 BFGS: 138 19:00:51 -838.711150 6.5347 BFGS: 139 19:00:51 -839.184953 6.5295 BFGS: 140 19:00:51 -839.658313 6.5241 BFGS: 141 19:00:51 -840.131249 6.5185 BFGS: 142 19:00:51 -840.603782 6.5127 BFGS: 143 19:00:51 -841.075985 6.5067 BFGS: 144 19:00:51 -841.544668 6.5044 BFGS: 145 19:00:51 -842.014411 6.4990 BFGS: 146 19:00:51 -842.484459 6.4924 BFGS: 147 19:00:51 -842.954573 6.4852 BFGS: 148 19:00:51 -843.425032 6.4772 BFGS: 149 19:00:51 -843.897825 6.4653 BFGS: 150 19:00:51 -844.372970 6.4505 BFGS: 151 19:00:51 -844.850521 6.4333 BFGS: 152 19:00:51 -845.330559 6.4140 BFGS: 153 19:00:51 -845.813179 6.3931 BFGS: 154 19:00:51 -846.298488 6.3705 BFGS: 155 19:00:52 -846.786842 6.3466 BFGS: 156 19:00:52 -847.275791 6.3232 BFGS: 157 19:00:52 -847.767106 6.3005 BFGS: 158 19:00:52 -848.257767 6.2788 BFGS: 159 19:00:52 -848.752362 6.2542 BFGS: 160 19:00:52 -849.249305 6.2302 BFGS: 161 19:00:52 -849.749768 6.2038 BFGS: 162 19:00:52 -850.253719 6.1753 BFGS: 163 19:00:52 -850.761099 6.1452 BFGS: 164 19:00:52 -851.271817 6.1137 BFGS: 165 19:00:52 -851.785744 6.0812 BFGS: 166 19:00:52 -852.302718 6.0479 BFGS: 167 19:00:52 -852.822548 6.0139 BFGS: 168 19:00:52 -853.345028 5.9797 BFGS: 169 19:00:52 -853.869947 5.9452 BFGS: 170 19:00:52 -854.397093 5.9107 BFGS: 171 19:00:52 -854.926265 5.8762 BFGS: 172 19:00:53 -855.457272 5.8419 BFGS: 173 19:00:53 -855.990092 5.8115 BFGS: 174 19:00:53 -856.522397 5.7783 BFGS: 175 19:00:53 -857.056258 5.7454 BFGS: 176 19:00:53 -857.591485 5.7127 BFGS: 177 19:00:53 -858.127930 5.6800 BFGS: 178 19:00:53 -858.665470 5.6475 BFGS: 179 19:00:53 -859.204300 5.6152 BFGS: 180 19:00:53 -859.743088 5.5851 BFGS: 181 19:00:53 -860.282803 5.5546 BFGS: 182 19:00:53 -860.823332 5.5237 BFGS: 183 19:00:53 -861.364572 5.4927 BFGS: 184 19:00:53 -861.906430 5.4616 BFGS: 185 19:00:53 -862.448822 5.4304 BFGS: 186 19:00:53 -862.991670 5.3992 BFGS: 187 19:00:53 -863.535111 5.3680 BFGS: 188 19:00:53 -864.077213 5.3387 BFGS: 189 19:00:53 -864.619903 5.3089 BFGS: 190 19:00:54 -865.162984 5.2788 BFGS: 191 19:00:54 -865.706315 5.2483 BFGS: 192 19:00:54 -866.249792 5.2176 BFGS: 193 19:00:54 -866.793387 5.1867 BFGS: 194 19:00:54 -867.336878 5.1569 BFGS: 195 19:00:54 -867.880358 5.1261 BFGS: 196 19:00:54 -868.423762 5.0947 BFGS: 197 19:00:54 -868.967030 5.0632 BFGS: 198 19:00:54 -869.508891 5.0325 BFGS: 199 19:00:54 -870.050655 5.0012 BFGS: 200 19:00:54 -870.592286 4.9695 BFGS: 201 19:00:54 -871.132938 4.9417 BFGS: 202 19:00:54 -871.673218 4.9241 BFGS: 203 19:00:54 -872.213007 4.9061 BFGS: 204 19:00:54 -872.752285 4.8876 BFGS: 205 19:00:54 -873.289960 4.8685 BFGS: 206 19:00:54 -873.827044 4.8489 BFGS: 207 19:00:55 -874.363376 4.8288 BFGS: 208 19:00:55 -874.898842 4.8083 BFGS: 209 19:00:55 -875.433622 4.7881 BFGS: 210 19:00:55 -875.966767 4.7668 BFGS: 211 19:00:55 -876.498793 4.7449 BFGS: 212 19:00:55 -877.029622 4.7225 BFGS: 213 19:00:55 -877.559172 4.6996 BFGS: 214 19:00:55 -878.087361 4.6762 BFGS: 215 19:00:55 -878.614104 4.6523 BFGS: 216 19:00:55 -879.139313 4.6278 BFGS: 217 19:00:55 -879.662904 4.6027 BFGS: 218 19:00:55 -880.184786 4.5772 BFGS: 219 19:00:55 -880.704870 4.5510 BFGS: 220 19:00:55 -881.223065 4.5243 BFGS: 221 19:00:55 -881.739307 4.4983 BFGS: 222 19:00:55 -882.254762 4.4708 BFGS: 223 19:00:55 -882.767422 4.4424 BFGS: 224 19:00:55 -883.277794 4.4133 BFGS: 225 19:00:56 -883.785767 4.3836 BFGS: 226 19:00:56 -884.291244 4.3533 BFGS: 227 19:00:56 -884.794132 4.3224 BFGS: 228 19:00:56 -885.294337 4.2910 BFGS: 229 19:00:56 -885.791762 4.2589 BFGS: 230 19:00:56 -886.286306 4.2262 BFGS: 231 19:00:56 -886.777869 4.1929 BFGS: 232 19:00:56 -887.266349 4.1590 BFGS: 233 19:00:56 -887.751643 4.1244 BFGS: 234 19:00:56 -888.233645 4.0892 BFGS: 235 19:00:56 -888.712347 4.0570 BFGS: 236 19:00:56 -889.187242 4.0206 BFGS: 237 19:00:56 -889.658626 3.9835 BFGS: 238 19:00:56 -890.126361 3.9458 BFGS: 239 19:00:56 -890.590325 3.9074 BFGS: 240 19:00:56 -891.050400 3.8683 BFGS: 241 19:00:56 -891.506474 3.8286 BFGS: 242 19:00:57 -891.958435 3.7882 BFGS: 243 19:00:57 -892.406288 3.7479 BFGS: 244 19:00:57 -892.849778 3.7061 BFGS: 245 19:00:57 -893.288896 3.6637 BFGS: 246 19:00:57 -893.723505 3.6206 BFGS: 247 19:00:57 -894.153482 3.5768 BFGS: 248 19:00:57 -894.578710 3.5323 BFGS: 249 19:00:57 -894.999393 3.4873 BFGS: 250 19:00:57 -895.415523 3.4419 BFGS: 251 19:00:57 -895.826268 3.3960 BFGS: 252 19:00:57 -896.232632 3.3488 BFGS: 253 19:00:57 -896.633710 3.3010 BFGS: 254 19:00:57 -897.029398 3.2525 BFGS: 255 19:00:57 -897.419592 3.2033 BFGS: 256 19:00:57 -897.804185 3.1534 BFGS: 257 19:00:57 -898.183072 3.1028 BFGS: 258 19:00:58 -898.556151 3.0515 BFGS: 259 19:00:58 -898.923334 3.0041 BFGS: 260 19:00:58 -899.284826 2.9547 BFGS: 261 19:00:58 -899.639892 2.9016 BFGS: 262 19:00:58 -899.988843 2.8477 BFGS: 263 19:00:58 -900.331812 2.8003 BFGS: 264 19:00:58 -900.668458 2.7464 BFGS: 265 19:00:58 -900.998624 2.6906 BFGS: 266 19:00:58 -901.322299 2.6341 BFGS: 267 19:00:58 -901.639380 2.5769 BFGS: 268 19:00:58 -901.950351 2.5249 BFGS: 269 19:00:58 -902.255442 2.4668 BFGS: 270 19:00:58 -902.553728 2.4079 BFGS: 271 19:00:58 -902.845067 2.3481 BFGS: 272 19:00:58 -903.129340 2.2876 BFGS: 273 19:00:58 -903.406439 2.2264 BFGS: 274 19:00:58 -903.676258 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23.4987 BFGS: 1311 19:02:08 -1700.695891 23.4028 BFGS: 1312 19:02:09 -1702.925793 23.3028 BFGS: 1313 19:02:09 -1705.161077 23.1986 BFGS: 1314 19:02:09 -1707.401792 23.0901 BFGS: 1315 19:02:09 -1709.647985 22.9773 BFGS: 1316 19:02:09 -1711.899961 22.8631 BFGS: 1317 19:02:09 -1714.154481 22.7471 BFGS: 1318 19:02:09 -1716.414038 22.6347 BFGS: 1319 19:02:09 -1718.683081 22.5235 BFGS: 1320 19:02:09 -1720.959638 22.3874 BFGS: 1321 19:02:09 -1723.239364 22.2550 BFGS: 1322 19:02:09 -1725.532422 22.1089 BFGS: 1323 19:02:10 -1727.832806 21.9579 BFGS: 1324 19:02:10 -1730.133964 21.8010 BFGS: 1325 19:02:10 -1732.444745 21.6374 BFGS: 1326 19:02:10 -1734.755097 21.4866 BFGS: 1327 19:02:10 -1737.073458 21.3115 BFGS: 1328 19:02:10 -1739.395074 21.1319 BFGS: 1329 19:02:10 -1741.723919 20.9441 BFGS: 1330 19:02:10 -1744.046307 20.7506 BFGS: 1331 19:02:10 -1746.308197 20.5615 BFGS: 1332 19:02:10 -1748.512484 20.3806 BFGS: 1333 19:02:10 -1750.655290 20.1836 BFGS: 1334 19:02:10 -1752.734510 19.9863 BFGS: 1335 19:02:11 -1754.758278 19.7894 BFGS: 1336 19:02:11 -1756.721786 19.5920 BFGS: 1337 19:02:11 -1758.630653 19.4039 BFGS: 1338 19:02:11 -1760.482789 19.2075 BFGS: 1339 19:02:11 -1762.278684 19.0198 BFGS: 1340 19:02:11 -1764.014055 18.8259 BFGS: 1341 19:02:11 -1765.701382 18.6327 BFGS: 1342 19:02:11 -1767.332465 18.4475 BFGS: 1343 19:02:11 -1768.904683 18.2580 BFGS: 1344 19:02:11 -1770.438525 18.0694 BFGS: 1345 19:02:11 -1771.915978 17.8892 BFGS: 1346 19:02:12 -1773.344464 17.7053 BFGS: 1347 19:02:12 -1774.732886 17.5231 BFGS: 1348 19:02:12 -1776.075002 17.3433 BFGS: 1349 19:02:12 -1777.378131 17.1655 BFGS: 1350 19:02:12 -1778.642017 16.9920 BFGS: 1351 19:02:12 -1779.859223 16.8203 BFGS: 1352 19:02:12 -1781.054974 16.6491 BFGS: 1353 19:02:12 -1782.213720 16.4837 BFGS: 1354 19:02:12 -1783.346062 16.3163 BFGS: 1355 19:02:12 -1784.455794 16.1503 BFGS: 1356 19:02:12 -1785.540686 15.9859 BFGS: 1357 19:02:13 -1786.606776 15.8224 BFGS: 1358 19:02:13 -1787.652976 15.6627 BFGS: 1359 19:02:13 -1788.676694 15.5017 BFGS: 1360 19:02:13 -1789.700531 15.3511 BFGS: 1361 19:02:13 -1790.699142 15.1908 BFGS: 1362 19:02:13 -1791.695661 15.0290 BFGS: 1363 19:02:13 -1792.672806 14.8741 BFGS: 1364 19:02:13 -1793.647692 14.7115 BFGS: 1365 19:02:13 -1794.610510 14.5487 BFGS: 1366 19:02:13 -1795.572147 14.3838 BFGS: 1367 19:02:13 -1796.523681 14.2322 BFGS: 1368 19:02:14 -1797.472080 14.0640 BFGS: 1369 19:02:14 -1798.415010 13.8946 BFGS: 1370 19:02:14 -1799.350480 13.7228 BFGS: 1371 19:02:14 -1800.298500 13.5463 BFGS: 1372 19:02:14 -1801.229719 13.3689 BFGS: 1373 19:02:14 -1802.178328 13.1851 BFGS: 1374 19:02:14 -1803.108161 13.0030 BFGS: 1375 19:02:14 -1804.060635 12.8112 BFGS: 1376 19:02:14 -1804.992397 12.6197 BFGS: 1377 19:02:14 -1805.955497 12.4177 BFGS: 1378 19:02:14 -1806.889728 12.2353 BFGS: 1379 19:02:15 -1807.866686 12.0202 BFGS: 1380 19:02:15 -1808.800301 11.8291 BFGS: 1381 19:02:15 -1809.802948 11.6111 BFGS: 1382 19:02:15 -1810.741539 11.3903 BFGS: 1383 19:02:15 -1811.761778 11.1513 BFGS: 1384 19:02:15 -1812.717014 10.9184 BFGS: 1385 19:02:15 -1813.764474 10.6557 BFGS: 1386 19:02:15 -1814.757765 10.4002 BFGS: 1387 19:02:15 -1815.830246 10.1175 BFGS: 1388 19:02:15 -1816.873916 9.8517 BFGS: 1389 19:02:15 -1817.983900 9.5597 BFGS: 1390 19:02:16 -1819.082747 9.2486 BFGS: 1391 19:02:16 -1820.238016 9.1109 BFGS: 1392 19:02:16 -1821.404558 8.9661 BFGS: 1393 19:02:16 -1822.621873 8.7749 BFGS: 1394 19:02:16 -1823.864835 8.5619 BFGS: 1395 19:02:16 -1825.157868 8.3337 BFGS: 1396 19:02:16 -1826.437359 8.2687 BFGS: 1397 19:02:16 -1827.650659 8.2048 BFGS: 1398 19:02:16 -1828.799199 8.1407 BFGS: 1399 19:02:16 -1829.880534 8.0780 BFGS: 1400 19:02:16 -1830.896508 8.0150 BFGS: 1401 19:02:17 -1831.843683 7.9504 BFGS: 1402 19:02:17 -1832.726061 7.8872 BFGS: 1403 19:02:17 -1833.540963 7.8127 BFGS: 1404 19:02:17 -1834.288100 7.7303 BFGS: 1405 19:02:17 -1834.970501 7.6363 BFGS: 1406 19:02:17 -1835.587200 7.5300 BFGS: 1407 19:02:17 -1836.141693 7.4068 BFGS: 1408 19:02:17 -1836.634813 7.2973 BFGS: 1409 19:02:17 -1837.072107 7.1242 BFGS: 1410 19:02:17 -1837.447926 6.9472 BFGS: 1411 19:02:17 -1837.786536 6.8242 BFGS: 1412 19:02:18 -1838.068536 6.9479 BFGS: 1413 19:02:18 -1838.299857 7.0916 BFGS: 1414 19:02:18 -1838.530258 7.3101 BFGS: 1415 19:02:18 -1838.687815 7.4980 BFGS: 1416 19:02:18 -1838.923764 7.8060 BFGS: 1417 19:02:18 -1839.135594 8.1067 BFGS: 1418 19:02:18 -1839.274201 8.1262 BFGS: 1419 19:02:18 -1839.359822 8.1823 BFGS: 1420 19:02:18 -1839.397696 8.0724 BFGS: 1421 19:02:18 -1839.411538 7.9864 BFGS: 1422 19:02:19 -1839.416642 7.9330 BFGS: 1423 19:02:19 -1839.424596 7.7768 BFGS: 1424 19:02:19 -1839.426519 7.7661 BFGS: 1425 19:02:19 -1839.456863 7.7032 BFGS: 1426 19:02:19 -1839.537965 7.5830 BFGS: 1427 19:02:19 -1839.699572 7.4232 BFGS: 1428 19:02:19 -1840.055642 7.1401 BFGS: 1429 19:02:19 -1840.485722 6.8718 BFGS: 1430 19:02:19 -1840.989566 6.5995 BFGS: 1431 19:02:19 -1841.552667 6.3335 BFGS: 1432 19:02:19 -1842.091800 6.1022 BFGS: 1433 19:02:20 -1842.605548 5.8967 BFGS: 1434 19:02:20 -1843.089204 5.7119 BFGS: 1435 19:02:20 -1843.537826 5.6118 BFGS: 1436 19:02:20 -1843.947340 5.5264 BFGS: 1437 19:02:20 -1844.314837 5.4438 BFGS: 1438 19:02:20 -1844.638551 5.3641 BFGS: 1439 19:02:20 -1844.918331 5.2894 BFGS: 1440 19:02:20 -1845.151430 5.2216 BFGS: 1441 19:02:20 -1845.342554 5.1545 BFGS: 1442 19:02:20 -1845.490901 5.0920 BFGS: 1443 19:02:21 -1845.597904 5.0340 BFGS: 1444 19:02:21 -1845.666113 4.9814 BFGS: 1445 19:02:21 -1845.700967 4.9359 BFGS: 1446 19:02:21 -1845.712021 4.9267 BFGS: 1447 19:02:21 -1845.743320 4.9071 BFGS: 1448 19:02:21 -1845.779263 4.8788 BFGS: 1449 19:02:21 -1845.883827 4.8254 BFGS: 1450 19:02:21 -1846.029991 4.7723 BFGS: 1451 19:02:21 -1846.215379 4.7221 BFGS: 1452 19:02:21 -1846.436051 4.6761 BFGS: 1453 19:02:21 -1846.687375 4.6304 BFGS: 1454 19:02:22 -1846.964024 4.5855 BFGS: 1455 19:02:22 -1847.260437 4.5561 BFGS: 1456 19:02:22 -1847.576027 4.5099 BFGS: 1457 19:02:22 -1847.905462 4.4669 BFGS: 1458 19:02:22 -1848.247680 4.4238 BFGS: 1459 19:02:22 -1848.601264 4.3803 BFGS: 1460 19:02:22 -1848.962370 4.3385 BFGS: 1461 19:02:22 -1849.333252 4.2954 BFGS: 1462 19:02:22 -1849.712252 4.2522 BFGS: 1463 19:02:22 -1850.098416 4.2088 BFGS: 1464 19:02:22 -1850.490935 4.1651 BFGS: 1465 19:02:23 -1850.889133 4.1504 BFGS: 1466 19:02:23 -1851.292417 4.1685 BFGS: 1467 19:02:23 -1851.700260 4.1842 BFGS: 1468 19:02:23 -1852.112189 4.1975 BFGS: 1469 19:02:23 -1852.527774 4.2088 BFGS: 1470 19:02:23 -1852.946620 4.2181 BFGS: 1471 19:02:23 -1853.368362 4.2255 BFGS: 1472 19:02:23 -1853.792663 4.2312 BFGS: 1473 19:02:23 -1854.219206 4.2352 BFGS: 1474 19:02:23 -1854.647697 4.2377 BFGS: 1475 19:02:23 -1855.077993 4.2390 BFGS: 1476 19:02:24 -1855.509121 4.2313 BFGS: 1477 19:02:24 -1855.939973 4.2332 BFGS: 1478 19:02:24 -1856.372720 4.2313 BFGS: 1479 19:02:24 -1856.806403 4.2279 BFGS: 1480 19:02:24 -1857.240742 4.2231 BFGS: 1481 19:02:24 -1857.675457 4.2172 BFGS: 1482 19:02:24 -1858.110343 4.2101 BFGS: 1483 19:02:24 -1858.545199 4.2020 BFGS: 1484 19:02:24 -1858.979842 4.1929 BFGS: 1485 19:02:24 -1859.414100 4.1829 BFGS: 1486 19:02:24 -1859.847809 4.1720 BFGS: 1487 19:02:25 -1860.280811 4.1602 BFGS: 1488 19:02:25 -1860.712967 4.1455 BFGS: 1489 19:02:25 -1861.142279 4.1322 BFGS: 1490 19:02:25 -1861.571242 4.1193 BFGS: 1491 19:02:25 -1861.999483 4.1044 BFGS: 1492 19:02:25 -1862.425018 4.0907 BFGS: 1493 19:02:25 -1862.849800 4.0753 BFGS: 1494 19:02:25 -1863.273224 4.0590 BFGS: 1495 19:02:25 -1863.695073 4.0418 BFGS: 1496 19:02:25 -1864.115174 4.0238 BFGS: 1497 19:02:26 -1864.533393 4.0051 BFGS: 1498 19:02:26 -1864.949604 3.9858 BFGS: 1499 19:02:26 -1865.363692 3.9658 BFGS: 1500 19:02:26 -1865.775551 3.9452 BFGS: 1501 19:02:26 -1866.185077 3.9240 BFGS: 1502 19:02:26 -1866.592171 3.9022 BFGS: 1503 19:02:26 -1866.996738 3.8798 BFGS: 1504 19:02:26 -1867.398686 3.8569 BFGS: 1505 19:02:26 -1867.797923 3.8334 BFGS: 1506 19:02:26 -1868.194457 3.8195 BFGS: 1507 19:02:26 -1868.590019 3.7904 BFGS: 1508 19:02:27 -1868.981833 3.7667 BFGS: 1509 19:02:27 -1869.371049 3.7435 BFGS: 1510 19:02:27 -1869.757489 3.7080 BFGS: 1511 19:02:27 -1870.138046 3.6836 BFGS: 1512 19:02:27 -1870.515887 3.6569 BFGS: 1513 19:02:27 -1870.890439 3.6300 BFGS: 1514 19:02:27 -1871.261738 3.6021 BFGS: 1515 19:02:27 -1871.629539 3.5740 BFGS: 1516 19:02:27 -1871.993837 3.5451 BFGS: 1517 19:02:27 -1872.354481 3.5158 BFGS: 1518 19:02:27 -1872.711435 3.4859 BFGS: 1519 19:02:28 -1873.064589 3.4557 BFGS: 1520 19:02:28 -1873.413893 3.4249 BFGS: 1521 19:02:28 -1873.759253 3.3936 BFGS: 1522 19:02:28 -1874.100613 3.3619 BFGS: 1523 19:02:28 -1874.437890 3.3298 BFGS: 1524 19:02:28 -1874.771022 3.2972 BFGS: 1525 19:02:28 -1875.099932 3.2641 BFGS: 1526 19:02:28 -1875.424685 3.2364 BFGS: 1527 19:02:28 -1875.746589 3.2190 BFGS: 1528 19:02:28 -1876.065039 3.1751 BFGS: 1529 19:02:28 -1876.378256 3.1379 BFGS: 1530 19:02:29 -1876.686148 3.1020 BFGS: 1531 19:02:29 -1876.989391 3.0653 BFGS: 1532 19:02:29 -1877.287693 3.0292 BFGS: 1533 19:02:29 -1877.581313 2.9922 BFGS: 1534 19:02:29 -1877.869980 2.9554 BFGS: 1535 19:02:29 -1878.153849 2.9178 BFGS: 1536 19:02:29 -1878.432684 2.8802 BFGS: 1537 19:02:29 -1878.706615 2.8418 BFGS: 1538 19:02:29 -1878.974354 2.8055 BFGS: 1539 19:02:29 -1879.237938 2.7728 BFGS: 1540 19:02:30 -1879.496680 2.7302 BFGS: 1541 19:02:30 -1879.750085 2.6904 BFGS: 1542 19:02:30 -1879.998145 2.6500 BFGS: 1543 19:02:30 -1880.240819 2.6095 BFGS: 1544 19:02:30 -1880.478099 2.5684 BFGS: 1545 19:02:30 -1880.710126 2.5470 BFGS: 1546 19:02:30 -1880.938993 2.4962 BFGS: 1547 19:02:30 -1881.161162 2.4514 BFGS: 1548 19:02:30 -1881.377300 2.4069 BFGS: 1549 19:02:30 -1881.587458 2.3600 BFGS: 1550 19:02:30 -1881.791274 2.3178 BFGS: 1551 19:02:31 -1881.989368 2.2793 BFGS: 1552 19:02:31 -1882.182534 2.2465 BFGS: 1553 19:02:31 -1882.370699 2.1920 BFGS: 1554 19:02:31 -1882.551379 2.1458 BFGS: 1555 19:02:31 -1882.726063 2.0979 BFGS: 1556 19:02:31 -1882.894016 2.0530 BFGS: 1557 19:02:31 -1883.056144 2.0054 BFGS: 1558 19:02:31 -1883.211561 1.9604 BFGS: 1559 19:02:31 -1883.361074 1.9126 BFGS: 1560 19:02:31 -1883.503855 1.8669 BFGS: 1561 19:02:32 -1883.640581 1.8187 BFGS: 1562 19:02:32 -1883.770558 1.7721 BFGS: 1563 19:02:32 -1883.894411 1.7231 BFGS: 1564 19:02:32 -1884.011467 1.6797 BFGS: 1565 19:02:32 -1884.122070 1.6302 BFGS: 1566 19:02:32 -1884.225868 1.5820 BFGS: 1567 19:02:32 -1884.323134 1.5324 BFGS: 1568 19:02:32 -1884.413510 1.4833 BFGS: 1569 19:02:32 -1884.497207 1.5130 BFGS: 1570 19:02:32 -1884.574015 1.5401 BFGS: 1571 19:02:32 -1884.644061 1.5738 BFGS: 1572 19:02:33 -1884.707424 1.5993 BFGS: 1573 19:02:33 -1884.763659 1.6259 BFGS: 1574 19:02:33 -1884.812669 1.6431 BFGS: 1575 19:02:33 -1884.855047 1.6579 BFGS: 1576 19:02:33 -1884.890739 1.6669 BFGS: 1577 19:02:33 -1884.918791 1.6754 BFGS: 1578 19:02:33 -1884.938960 1.6622 BFGS: 1579 19:02:33 -1884.950365 1.6560 BFGS: 1580 19:02:33 -1884.954567 1.6114 BFGS: 1581 19:02:33 -1884.957589 1.5902 BFGS: 1582 19:02:33 -1884.962603 1.5136 BFGS: 1583 19:02:34 -1884.965850 1.4767 BFGS: 1584 19:02:34 -1884.966924 1.4658 BFGS: 1585 19:02:34 -1884.967214 1.4711 BFGS: 1586 19:02:34 -1884.967335 1.4778 BFGS: 1587 19:02:34 -1884.967341 1.4783 BFGS: 1588 19:02:34 -1884.967414 1.4817 BFGS: 1589 19:02:34 -1884.967508 1.4835 BFGS: 1590 19:02:34 -1884.967831 1.4861 BFGS: 1591 19:02:34 -1884.968583 1.4885 BFGS: 1592 19:02:34 -1884.970618 1.4896 BFGS: 1593 19:02:34 -1884.975798 1.4852 BFGS: 1594 19:02:35 -1884.989113 1.4634 BFGS: 1595 19:02:35 -1885.022114 1.3965 BFGS: 1596 19:02:35 -1885.072900 1.2844 BFGS: 1597 19:02:35 -1885.148425 1.2039 BFGS: 1598 19:02:35 -1885.245770 1.1884 BFGS: 1599 19:02:35 -1885.348129 1.0795 BFGS: 1600 19:02:35 -1885.427230 0.8870 BFGS: 1601 19:02:35 -1885.484651 0.6286 BFGS: 1602 19:02:35 -1885.518674 0.3068 BFGS: 1603 19:02:35 -1885.526577 0.0612 BFGS: 1604 19:02:36 -1885.527043 0.0233 BFGS: 1605 19:02:36 -1885.527193 0.0015 BFGS: 1606 19:02:36 -1885.527193 0.0002 BFGS: 1607 19:02:36 -1885.527193 0.0000 BFGS: 1608 19:02:36 -1885.527193 0.0000 BFGS: 1609 19:02:36 -1885.527193 0.0000 BFGS: 1610 19:02:36 -1885.527193 0.0000 BFGS: 1611 19:02:36 -1885.527193 0.0000 BFGS: 1612 19:02:36 -1885.527193 0.0000 BFGS: 1613 19:02:36 -1885.527193 0.0000 Minimization converged after 1613 steps. Maximum force component: 5.767532954220281e-09 eV/Angstrom Maximum stress component: 4.059363253179268e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [7.28723784e-01 0.00000000e+00 0.00000000e+00] [2.71276216e-01 3.78808815e-32 0.00000000e+00] [5.21276216e-01 2.50000000e-01 2.50000000e-01] [9.78723784e-01 2.50000000e-01 2.50000000e-01] [7.28723784e-01 5.00000000e-01 5.00000000e-01] [2.71276216e-01 5.00000000e-01 5.00000000e-01] [5.21276216e-01 7.50000000e-01 7.50000000e-01] [9.78723784e-01 7.50000000e-01 7.50000000e-01] [2.28723784e-01 2.32015105e-31 5.00000000e-01] [7.71276216e-01 7.17780577e-32 5.00000000e-01] [2.12762162e-02 2.50000000e-01 7.50000000e-01] [4.78723784e-01 2.50000000e-01 7.50000000e-01] [2.28723784e-01 5.00000000e-01 0.00000000e+00] [7.71276216e-01 5.00000000e-01 1.17444465e-31] [2.12762162e-02 7.50000000e-01 2.50000000e-01] [4.78723784e-01 7.50000000e-01 2.50000000e-01] [3.51584394e-01 8.28221979e-32 0.00000000e+00] [6.48415606e-01 0.00000000e+00 0.00000000e+00] [8.98415606e-01 2.50000000e-01 2.50000000e-01] [6.01584394e-01 2.50000000e-01 2.50000000e-01] [3.51584394e-01 5.00000000e-01 5.00000000e-01] [6.48415606e-01 5.00000000e-01 5.00000000e-01] [8.98415606e-01 7.50000000e-01 7.50000000e-01] [6.01584394e-01 7.50000000e-01 7.50000000e-01] [8.51584394e-01 0.00000000e+00 5.00000000e-01] [1.48415606e-01 0.00000000e+00 5.00000000e-01] [3.98415606e-01 2.50000000e-01 7.50000000e-01] [1.01584394e-01 2.50000000e-01 7.50000000e-01] [8.51584394e-01 5.00000000e-01 0.00000000e+00] [1.48415606e-01 5.00000000e-01 0.00000000e+00] [3.98415606e-01 7.50000000e-01 2.50000000e-01] [1.01584394e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.69488814e-01 4.23029031e-32] [1.00000000e+00 1.30511186e-01 0.00000000e+00] [2.50000000e-01 3.80511186e-01 2.50000000e-01] [2.50000000e-01 1.19488814e-01 2.50000000e-01] [1.00000000e+00 3.69488814e-01 5.00000000e-01] [1.00000000e+00 6.30511186e-01 5.00000000e-01] [2.50000000e-01 8.80511186e-01 7.50000000e-01] [2.50000000e-01 6.19488814e-01 7.50000000e-01] [5.00000000e-01 8.69488814e-01 5.00000000e-01] [5.00000000e-01 1.30511186e-01 5.00000000e-01] [7.50000000e-01 3.80511186e-01 7.50000000e-01] [7.50000000e-01 1.19488814e-01 7.50000000e-01] [5.00000000e-01 3.69488814e-01 0.00000000e+00] [5.00000000e-01 6.30511186e-01 0.00000000e+00] [7.50000000e-01 8.80511186e-01 2.50000000e-01] [7.50000000e-01 6.19488814e-01 2.50000000e-01] [4.36828855e-01 3.49475415e-01 4.28419692e-01] [5.63171145e-01 6.50524585e-01 4.28419692e-01] [5.63171145e-01 3.49475415e-01 5.71580308e-01] [4.36828855e-01 6.50524585e-01 5.71580308e-01] [8.13171145e-01 9.00524585e-01 8.21580308e-01] [6.86828855e-01 5.99475415e-01 8.21580308e-01] [6.86828855e-01 9.00524585e-01 6.78419692e-01] [8.13171145e-01 5.99475415e-01 6.78419692e-01] [4.36828855e-01 8.49475415e-01 9.28419692e-01] [5.63171145e-01 1.50524585e-01 9.28419692e-01] [5.63171145e-01 8.49475415e-01 7.15803076e-02] [4.36828855e-01 1.50524585e-01 7.15803076e-02] [8.13171145e-01 4.00524585e-01 3.21580308e-01] [6.86828855e-01 9.94754146e-02 3.21580308e-01] [6.86828855e-01 4.00524585e-01 1.78419692e-01] [8.13171145e-01 9.94754146e-02 1.78419692e-01] [9.36828855e-01 3.49475415e-01 9.28419692e-01] [6.31711449e-02 6.50524585e-01 9.28419692e-01] [6.31711449e-02 3.49475415e-01 7.15803076e-02] [9.36828855e-01 6.50524585e-01 7.15803076e-02] [3.13171145e-01 9.00524585e-01 3.21580308e-01] [1.86828855e-01 5.99475415e-01 3.21580308e-01] [1.86828855e-01 9.00524585e-01 1.78419692e-01] [3.13171145e-01 5.99475415e-01 1.78419692e-01] [9.36828855e-01 8.49475415e-01 4.28419692e-01] [6.31711449e-02 1.50524585e-01 4.28419692e-01] [6.31711449e-02 8.49475415e-01 5.71580308e-01] [9.36828855e-01 1.50524585e-01 5.71580308e-01] [3.13171145e-01 4.00524585e-01 8.21580308e-01] [1.86828855e-01 9.94754146e-02 8.21580308e-01] [1.86828855e-01 4.00524585e-01 6.78419692e-01] [3.13171145e-01 9.94754146e-02 6.78419692e-01]] cellpar = Cell([16.12094364693778, 6.372934530913267, 4.481332125091053]) forces = [[-5.08687288e-29 0.00000000e+00 2.82811817e-28] [ 3.56081102e-28 -1.10601896e-28 -5.65623635e-29] [-8.90202754e-29 3.01641534e-29 -3.32303885e-28] [ 5.08687288e-29 -8.04377424e-29 5.65623635e-29] [ 1.01737458e-28 -1.00547178e-29 -2.82811817e-29] [ 2.54343644e-29 -4.52462301e-29 7.07029543e-29] [ 2.54343644e-28 -8.04377424e-29 0.00000000e+00] [ 0.00000000e+00 8.04377424e-29 2.26249454e-28] [ 2.79778008e-28 -6.03283068e-29 -1.69687090e-28] [-1.78040551e-28 6.03283068e-29 -5.65623635e-29] [-2.98853782e-28 2.26231151e-29 -2.12108863e-29] [ 1.01737458e-28 4.02188712e-29 -3.53514772e-29] [ 1.14454640e-28 -1.00547178e-29 -9.19138406e-29] [ 4.76894332e-29 -1.00547178e-29 6.54002328e-29] [ 6.99445021e-29 -6.22135664e-29 0.00000000e+00] [-7.63030932e-29 -1.00547178e-29 2.12108863e-29] [-3.10167615e-09 1.13115575e-29 0.00000000e+00] [ 3.10167615e-09 -1.50820767e-29 -1.41405909e-29] [ 3.10167615e-09 5.02735890e-30 1.41405909e-29] [-3.10167615e-09 5.02735890e-30 0.00000000e+00] [-3.10167615e-09 -5.02735890e-30 -1.41405909e-29] [ 3.10167615e-09 5.02735890e-30 0.00000000e+00] [ 3.10167615e-09 -1.13115575e-29 0.00000000e+00] [-3.10167615e-09 -5.02735890e-30 0.00000000e+00] [-3.10167615e-09 5.02735890e-30 7.07029543e-30] [ 3.10167615e-09 1.50820767e-29 0.00000000e+00] [ 3.10167615e-09 2.51367945e-30 8.83786929e-30] [-3.10167615e-09 1.50820767e-29 0.00000000e+00] [-3.10167615e-09 1.25683973e-29 0.00000000e+00] [ 3.10167615e-09 -1.50820767e-29 0.00000000e+00] [ 3.10167615e-09 -5.02735890e-30 5.30272158e-30] [-3.10167615e-09 -2.38799548e-29 0.00000000e+00] [-8.55796558e-10 1.00547178e-29 -1.06054432e-29] [ 8.55796558e-10 1.00547178e-29 0.00000000e+00] [ 8.55796558e-10 1.00547178e-29 7.07029543e-30] [-8.55796558e-10 -1.00547178e-29 -3.53514772e-30] [-8.55796558e-10 -1.50820767e-29 7.07029543e-30] [ 8.55796558e-10 -1.00547178e-29 0.00000000e+00] [ 8.55796558e-10 -3.14209931e-29 1.41405909e-29] [-8.55796558e-10 8.79787808e-30 -6.40745524e-30] [-8.55796558e-10 -2.51367945e-29 0.00000000e+00] [ 8.55796558e-10 5.02735890e-30 0.00000000e+00] [ 8.55796558e-10 1.00547178e-29 2.12108863e-29] [-8.55796558e-10 5.02735890e-30 3.53514772e-30] [-8.55796558e-10 1.00547178e-29 7.07029543e-30] [ 8.55796558e-10 -5.02735890e-30 -3.53514772e-30] [ 8.55796558e-10 3.14209931e-30 3.53514772e-30] [-8.55796558e-10 -7.54103835e-30 -3.53514772e-30] [-2.54343644e-29 2.32030191e-11 1.06054432e-29] [-2.54343644e-29 -2.32030191e-11 -3.53514772e-30] [-3.17929555e-30 -2.32030191e-11 -3.53514772e-30] [ 1.27171822e-29 2.32030191e-11 1.06054432e-29] [-1.27171822e-29 2.32030191e-11 4.41893465e-30] [-1.27171822e-29 -2.32030191e-11 -1.14892301e-29] [ 0.00000000e+00 -2.32030191e-11 -1.06054432e-29] [ 9.53788665e-30 2.32030191e-11 3.53514772e-30] [ 1.11275344e-29 2.32030191e-11 3.59038440e-30] [ 1.11275344e-29 -2.32030191e-11 5.24748489e-30] [ 1.27171822e-29 -2.32030191e-11 -1.41405909e-29] [ 1.27171822e-29 2.32030191e-11 -7.07029543e-30] [ 2.70240122e-29 2.32030191e-11 1.41405909e-29] [ 2.06654211e-29 -2.32030191e-11 7.07029543e-30] [ 2.54343644e-29 -2.32030191e-11 -3.53514772e-30] [ 2.06654211e-29 2.32030191e-11 -5.30272158e-30] [-2.08550978e-09 -5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 2.74419771e-10] [-2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 -2.74419771e-10] [-2.08550978e-09 -5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 2.74419771e-10] [-2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 -2.74419771e-10] [-2.08550978e-09 -5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 2.74419771e-10] [-2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 -2.74419771e-10] [-2.08550978e-09 -5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 2.74419771e-10] [ 2.08550978e-09 5.76753295e-09 2.74419771e-10] [-2.08550978e-09 -5.76753295e-09 2.74419771e-10] [-2.08550978e-09 5.76753295e-09 -2.74419771e-10] [ 2.08550978e-09 -5.76753295e-09 -2.74419771e-10]] stress = [-1.83808363e-10 -1.41392578e-11 4.05936325e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.640908264798153 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1