element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 15:16:59 -464.496250 23.099309 BFGS: 1 15:16:59 -525.552320 21.075995 BFGS: 2 15:16:59 -568.060723 13.670845 BFGS: 3 15:16:59 -592.790135 29.172287 BFGS: 4 15:16:59 -618.527008 14.473237 BFGS: 5 15:16:59 -634.165438 11.825445 BFGS: 6 15:16:59 -647.636816 9.653591 BFGS: 7 15:16:59 -657.390816 6.391721 BFGS: 8 15:16:59 -663.743403 4.653530 BFGS: 9 15:16:59 -669.925171 3.985614 BFGS: 10 15:16:59 -675.286599 4.606098 BFGS: 11 15:16:59 -679.459718 4.918958 BFGS: 12 15:16:59 -682.783529 4.927217 BFGS: 13 15:16:59 -685.558650 4.821010 BFGS: 14 15:16:59 -687.965140 4.708755 BFGS: 15 15:16:59 -690.037279 4.514778 BFGS: 16 15:16:59 -691.737853 4.300882 BFGS: 17 15:17:00 -693.105602 4.101315 BFGS: 18 15:17:00 -694.253334 3.930215 BFGS: 19 15:17:00 -695.267433 3.782037 BFGS: 20 15:17:00 -696.214435 3.653818 BFGS: 21 15:17:00 -697.124173 3.539955 BFGS: 22 15:17:00 -698.024020 3.437675 BFGS: 23 15:17:00 -698.928491 3.343732 BFGS: 24 15:17:00 -699.845603 3.257368 BFGS: 25 15:17:00 -700.831165 3.173724 BFGS: 26 15:17:00 -701.944852 3.101049 BFGS: 27 15:17:00 -703.285034 3.048236 BFGS: 28 15:17:00 -704.958895 3.022405 BFGS: 29 15:17:00 -707.100927 3.038608 BFGS: 30 15:17:00 -709.833441 3.094739 BFGS: 31 15:17:00 -713.193991 3.219037 BFGS: 32 15:17:00 -715.060690 6.369506 BFGS: 33 15:17:00 -719.196672 4.979384 BFGS: 34 15:17:00 -723.071007 5.846804 BFGS: 35 15:17:00 -727.326925 7.307104 BFGS: 36 15:17:00 -732.114925 9.179867 BFGS: 37 15:17:00 -737.658190 11.453289 BFGS: 38 15:17:00 -744.039144 13.614769 BFGS: 39 15:17:01 -750.724801 13.421634 BFGS: 40 15:17:01 -755.907630 4.729459 BFGS: 41 15:17:01 -758.740814 5.519646 BFGS: 42 15:17:01 -761.382763 6.472276 BFGS: 43 15:17:01 -763.996262 7.578000 BFGS: 44 15:17:01 -766.615817 8.861171 BFGS: 45 15:17:01 -769.336387 10.370995 BFGS: 46 15:17:01 -772.235958 12.501752 BFGS: 47 15:17:01 -775.257521 15.488393 BFGS: 48 15:17:01 -777.889404 18.243172 BFGS: 49 15:17:01 -779.586696 18.811912 BFGS: 50 15:17:01 -780.805840 19.092765 BFGS: 51 15:17:01 -781.909133 18.191286 BFGS: 52 15:17:01 -782.964784 19.404516 BFGS: 53 15:17:01 -784.000047 18.924552 BFGS: 54 15:17:01 -785.035138 18.933801 BFGS: 55 15:17:01 -786.074514 19.030767 BFGS: 56 15:17:01 -787.127240 18.951780 BFGS: 57 15:17:01 -788.183247 19.023999 BFGS: 58 15:17:01 -789.243804 19.047741 BFGS: 59 15:17:01 -790.304744 19.081216 BFGS: 60 15:17:01 -791.364828 19.106116 BFGS: 61 15:17:01 -792.423095 19.129860 BFGS: 62 15:17:02 -793.479785 19.146712 BFGS: 63 15:17:02 -794.534108 19.150122 BFGS: 64 15:17:02 -795.586630 19.142857 BFGS: 65 15:17:02 -796.637626 19.130757 BFGS: 66 15:17:02 -797.688223 19.187199 BFGS: 67 15:17:02 -798.738631 19.433591 BFGS: 68 15:17:02 -799.790079 19.641058 BFGS: 69 15:17:02 -800.841603 19.886145 BFGS: 70 15:17:02 -801.894205 20.082503 BFGS: 71 15:17:02 -802.945976 20.313876 BFGS: 72 15:17:02 -803.997567 20.501755 BFGS: 73 15:17:02 -805.046927 20.712654 BFGS: 74 15:17:02 -806.094802 20.888034 BFGS: 75 15:17:02 -807.136859 21.071044 BFGS: 76 15:17:02 -808.173189 21.222837 BFGS: 77 15:17:02 -809.199647 21.376953 BFGS: 78 15:17:03 -810.217104 21.497934 BFGS: 79 15:17:03 -811.220817 21.620897 BFGS: 80 15:17:03 -812.211730 21.706231 BFGS: 81 15:17:03 -813.184395 21.800335 BFGS: 82 15:17:03 -814.140573 21.853776 BFGS: 83 15:17:03 -815.072116 21.918417 BFGS: 84 15:17:03 -815.984796 21.939552 BFGS: 85 15:17:03 -816.868424 21.986032 BFGS: 86 15:17:03 -817.731923 21.979256 BFGS: 87 15:17:03 -818.563804 22.006270 BFGS: 88 15:17:03 -819.376222 21.982650 BFGS: 89 15:17:03 -820.157460 21.992892 BFGS: 90 15:17:04 -820.920633 21.963095 BFGS: 91 15:17:04 -821.656313 21.956350 BFGS: 92 15:17:04 -822.376120 21.925061 BFGS: 93 15:17:04 -823.073556 21.904110 BFGS: 94 15:17:04 -823.757717 21.873195 BFGS: 95 15:17:04 -824.424344 21.838887 BFGS: 96 15:17:04 -825.081917 21.810507 BFGS: 97 15:17:04 -825.725883 21.758916 BFGS: 98 15:17:04 -826.364525 21.734013 BFGS: 99 15:17:04 -826.992409 21.674649 BFGS: 100 15:17:04 -827.618067 21.647713 BFGS: 101 15:17:04 -828.236180 21.585255 BFGS: 102 15:17:04 -828.853200 21.549423 BFGS: 103 15:17:04 -829.465930 21.489033 BFGS: 104 15:17:04 -830.077913 21.443280 BFGS: 105 15:17:04 -830.687924 21.383963 BFGS: 106 15:17:04 -831.297529 21.331170 BFGS: 107 15:17:04 -831.906657 21.272005 BFGS: 108 15:17:04 -832.515696 21.215572 BFGS: 109 15:17:04 -833.124438 21.155459 BFGS: 110 15:17:05 -833.733170 21.094429 BFGS: 111 15:17:05 -834.341860 21.033671 BFGS: 112 15:17:05 -834.950701 20.971195 BFGS: 113 15:17:05 -835.559765 20.909437 BFGS: 114 15:17:05 -836.168546 20.845812 BFGS: 115 15:17:05 -836.777998 20.783564 BFGS: 116 15:17:05 -837.389167 20.717959 BFGS: 117 15:17:05 -838.000414 20.655842 BFGS: 118 15:17:05 -838.611834 20.592911 BFGS: 119 15:17:05 -839.223233 20.531179 BFGS: 120 15:17:05 -839.834600 20.470447 BFGS: 121 15:17:05 -840.445833 20.410216 BFGS: 122 15:17:05 -841.056920 20.350788 BFGS: 123 15:17:05 -841.667950 20.292508 BFGS: 124 15:17:05 -842.279172 20.235977 BFGS: 125 15:17:05 -842.890993 20.180020 BFGS: 126 15:17:05 -843.502392 20.125557 BFGS: 127 15:17:05 -844.114142 20.072056 BFGS: 128 15:17:05 -844.726304 20.019637 BFGS: 129 15:17:05 -845.339514 19.966804 BFGS: 130 15:17:05 -845.953245 19.913065 BFGS: 131 15:17:05 -846.567179 19.859690 BFGS: 132 15:17:06 -847.179529 19.798889 BFGS: 133 15:17:06 -847.789087 19.739029 BFGS: 134 15:17:06 -848.394882 19.676159 BFGS: 135 15:17:06 -848.996748 19.613097 BFGS: 136 15:17:06 -849.594768 19.550268 BFGS: 137 15:17:06 -850.188812 19.486268 BFGS: 138 15:17:06 -850.779541 19.423691 BFGS: 139 15:17:06 -851.367400 19.361555 BFGS: 140 15:17:06 -851.952863 19.302011 BFGS: 141 15:17:06 -852.536195 19.241360 BFGS: 142 15:17:06 -853.117534 19.182819 BFGS: 143 15:17:06 -853.697066 19.124745 BFGS: 144 15:17:06 -854.275779 19.068198 BFGS: 145 15:17:06 -854.852590 19.011622 BFGS: 146 15:17:06 -855.428255 18.958665 BFGS: 147 15:17:06 -856.002663 18.905829 BFGS: 148 15:17:06 -856.576008 18.854769 BFGS: 149 15:17:06 -857.148346 18.804764 BFGS: 150 15:17:06 -857.719806 18.756196 BFGS: 151 15:17:06 -858.290461 18.708908 BFGS: 152 15:17:06 -858.860507 18.663023 BFGS: 153 15:17:06 -859.430103 18.619719 BFGS: 154 15:17:07 -859.999029 18.576587 BFGS: 155 15:17:07 -860.567483 18.535255 BFGS: 156 15:17:07 -861.135497 18.495155 BFGS: 157 15:17:07 -861.703141 18.456573 BFGS: 158 15:17:07 -862.270465 18.419421 BFGS: 159 15:17:07 -862.837524 18.383776 BFGS: 160 15:17:07 -863.404368 18.349620 BFGS: 161 15:17:07 -863.971047 18.316979 BFGS: 162 15:17:07 -864.537606 18.285849 BFGS: 163 15:17:07 -865.104090 18.256236 BFGS: 164 15:17:07 -865.670541 18.228136 BFGS: 165 15:17:07 -866.237001 18.201550 BFGS: 166 15:17:07 -866.803506 18.176473 BFGS: 167 15:17:07 -867.370094 18.152900 BFGS: 168 15:17:07 -867.936800 18.130825 BFGS: 169 15:17:07 -868.503657 18.110245 BFGS: 170 15:17:07 -869.070700 18.091154 BFGS: 171 15:17:07 -869.637959 18.073548 BFGS: 172 15:17:07 -870.205465 18.057426 BFGS: 173 15:17:07 -870.773534 18.044067 BFGS: 174 15:17:07 -871.341462 18.026164 BFGS: 175 15:17:07 -871.909972 18.015855 BFGS: 176 15:17:08 -872.478869 18.005879 BFGS: 177 15:17:08 -873.048259 17.998031 BFGS: 178 15:17:08 -873.618023 17.991016 BFGS: 179 15:17:08 -874.188275 17.985931 BFGS: 180 15:17:08 -874.759122 17.982171 BFGS: 181 15:17:08 -875.330301 17.981224 BFGS: 182 15:17:08 -875.902171 17.980322 BFGS: 183 15:17:08 -876.474707 17.981689 BFGS: 184 15:17:08 -877.047978 17.984280 BFGS: 185 15:17:08 -877.622134 17.989956 BFGS: 186 15:17:08 -878.197106 17.994526 BFGS: 187 15:17:08 -878.773306 18.001399 BFGS: 188 15:17:08 -879.350386 18.012334 BFGS: 189 15:17:08 -879.929115 18.022193 BFGS: 190 15:17:08 -880.509264 18.034886 BFGS: 191 15:17:08 -881.091090 18.048770 BFGS: 192 15:17:08 -881.674753 18.064559 BFGS: 193 15:17:08 -882.260403 18.081815 BFGS: 194 15:17:08 -882.848672 18.099391 BFGS: 195 15:17:08 -883.438369 18.122963 BFGS: 196 15:17:08 -884.031077 18.146424 BFGS: 197 15:17:09 -884.626043 18.171971 BFGS: 198 15:17:09 -885.223920 18.198063 BFGS: 199 15:17:09 -885.824606 18.231546 BFGS: 200 15:17:09 -886.427912 18.261031 BFGS: 201 15:17:09 -887.034078 18.298438 BFGS: 202 15:17:09 -887.642621 18.334395 BFGS: 203 15:17:09 -888.254958 18.376483 BFGS: 204 15:17:09 -888.868342 18.420672 BFGS: 205 15:17:09 -889.485520 18.471050 BFGS: 206 15:17:09 -890.105716 18.521601 BFGS: 207 15:17:09 -890.729282 18.682897 BFGS: 208 15:17:09 -891.356511 18.901654 BFGS: 209 15:17:09 -891.986882 19.123719 BFGS: 210 15:17:09 -892.621839 19.337674 BFGS: 211 15:17:09 -893.259436 19.550362 BFGS: 212 15:17:09 -893.901364 19.757044 BFGS: 213 15:17:09 -894.546804 19.957230 BFGS: 214 15:17:09 -895.195540 20.161146 BFGS: 215 15:17:09 -895.848195 20.359875 BFGS: 216 15:17:09 -896.505030 20.555973 BFGS: 217 15:17:10 -897.164808 20.755886 BFGS: 218 15:17:10 -897.829082 20.944496 BFGS: 219 15:17:10 -898.496779 21.131961 BFGS: 220 15:17:10 -899.168198 21.313052 BFGS: 221 15:17:10 -899.842194 21.505924 BFGS: 222 15:17:10 -900.520377 21.676118 BFGS: 223 15:17:10 -901.201555 21.846257 BFGS: 224 15:17:10 -901.884085 22.002403 BFGS: 225 15:17:10 -902.568972 22.157723 BFGS: 226 15:17:10 -903.256184 22.299553 BFGS: 227 15:17:10 -903.944575 22.433902 BFGS: 228 15:17:10 -904.633991 22.556825 BFGS: 229 15:17:10 -905.323916 22.674148 BFGS: 230 15:17:10 -906.014058 22.775856 BFGS: 231 15:17:10 -906.703935 22.867428 BFGS: 232 15:17:10 -907.393969 22.954230 BFGS: 233 15:17:10 -908.082444 23.023105 BFGS: 234 15:17:10 -908.770147 23.083750 BFGS: 235 15:17:10 -909.457425 23.133272 BFGS: 236 15:17:10 -910.145054 23.174295 BFGS: 237 15:17:10 -910.832582 23.206883 BFGS: 238 15:17:11 -911.520446 23.229434 BFGS: 239 15:17:11 -912.209028 23.244571 BFGS: 240 15:17:11 -912.897649 23.252412 BFGS: 241 15:17:11 -913.588936 23.252838 BFGS: 242 15:17:11 -914.282174 23.251750 BFGS: 243 15:17:11 -914.978594 23.240010 BFGS: 244 15:17:11 -915.678343 23.221580 BFGS: 245 15:17:11 -916.381887 23.197551 BFGS: 246 15:17:11 -917.089879 23.168355 BFGS: 247 15:17:11 -917.803118 23.134118 BFGS: 248 15:17:11 -918.521444 23.097116 BFGS: 249 15:17:11 -919.244741 23.055887 BFGS: 250 15:17:11 -919.974008 23.011479 BFGS: 251 15:17:11 -920.709569 22.965247 BFGS: 252 15:17:11 -921.451805 22.918432 BFGS: 253 15:17:11 -922.201151 22.866961 BFGS: 254 15:17:11 -922.956703 22.818722 BFGS: 255 15:17:11 -923.718758 22.772867 BFGS: 256 15:17:11 -924.487229 22.725270 BFGS: 257 15:17:11 -925.263225 22.678075 BFGS: 258 15:17:12 -926.047114 22.628807 BFGS: 259 15:17:12 -926.838905 22.582515 BFGS: 260 15:17:12 -927.638852 22.537592 BFGS: 261 15:17:12 -928.447143 22.494834 BFGS: 262 15:17:12 -929.262677 22.465619 BFGS: 263 15:17:12 -930.086502 22.421357 BFGS: 264 15:17:12 -930.917182 22.386825 BFGS: 265 15:17:12 -931.757181 22.351109 BFGS: 266 15:17:12 -932.605243 22.320663 BFGS: 267 15:17:12 -933.462932 22.289389 BFGS: 268 15:17:12 -934.326848 22.265841 BFGS: 269 15:17:12 -935.197520 22.243333 BFGS: 270 15:17:12 -936.076411 22.221534 BFGS: 271 15:17:12 -936.961852 22.203308 BFGS: 272 15:17:12 -937.853046 22.186656 BFGS: 273 15:17:12 -938.749184 22.170971 BFGS: 274 15:17:12 -939.649047 22.157513 BFGS: 275 15:17:12 -940.551827 22.145096 BFGS: 276 15:17:12 -941.456408 22.134149 BFGS: 277 15:17:12 -942.362351 22.123897 BFGS: 278 15:17:12 -943.267971 22.115713 BFGS: 279 15:17:13 -944.174435 22.104695 BFGS: 280 15:17:13 -945.078506 22.095713 BFGS: 281 15:17:13 -945.979548 22.085141 BFGS: 282 15:17:13 -946.876855 22.074186 BFGS: 283 15:17:13 -947.770009 22.061727 BFGS: 284 15:17:13 -948.658702 22.047531 BFGS: 285 15:17:13 -949.542870 22.031368 BFGS: 286 15:17:13 -950.422267 22.010896 BFGS: 287 15:17:13 -951.296870 21.990365 BFGS: 288 15:17:13 -952.167255 21.964168 BFGS: 289 15:17:13 -953.033307 21.934891 BFGS: 290 15:17:13 -953.895471 21.900817 BFGS: 291 15:17:13 -954.751702 21.863895 BFGS: 292 15:17:13 -955.605026 21.821477 BFGS: 293 15:17:14 -956.455641 21.774150 BFGS: 294 15:17:14 -957.303795 21.721619 BFGS: 295 15:17:14 -958.149814 21.663719 BFGS: 296 15:17:14 -958.993967 21.600506 BFGS: 297 15:17:14 -959.836618 21.531785 BFGS: 298 15:17:14 -960.677999 21.457135 BFGS: 299 15:17:14 -961.518172 21.377686 BFGS: 300 15:17:14 -962.357558 21.291775 BFGS: 301 15:17:14 -963.196454 21.199717 BFGS: 302 15:17:14 -964.034661 21.102873 BFGS: 303 15:17:14 -964.871871 21.003031 BFGS: 304 15:17:14 -965.708625 20.895098 BFGS: 305 15:17:14 -966.544606 20.782591 BFGS: 306 15:17:14 -967.380286 20.663883 BFGS: 307 15:17:14 -968.214620 20.541644 BFGS: 308 15:17:14 -969.048031 20.413039 BFGS: 309 15:17:15 -969.880382 20.280180 BFGS: 310 15:17:15 -970.711595 20.140569 BFGS: 311 15:17:15 -971.541191 19.995882 BFGS: 312 15:17:15 -972.369145 19.845505 BFGS: 313 15:17:15 -973.195107 19.690295 BFGS: 314 15:17:15 -974.018930 19.529818 BFGS: 315 15:17:15 -974.840295 19.364574 BFGS: 316 15:17:15 -975.659022 19.194409 BFGS: 317 15:17:15 -976.472841 19.031323 BFGS: 318 15:17:15 -977.284867 18.851511 BFGS: 319 15:17:15 -978.093151 18.669567 BFGS: 320 15:17:15 -978.897839 18.481469 BFGS: 321 15:17:15 -979.698417 18.289812 BFGS: 322 15:17:15 -980.494731 18.093708 BFGS: 323 15:17:15 -981.286471 17.893843 BFGS: 324 15:17:15 -982.073948 17.690139 BFGS: 325 15:17:15 -982.850023 17.484534 BFGS: 326 15:17:15 -983.621539 17.278245 BFGS: 327 15:17:15 -984.389480 17.067513 BFGS: 328 15:17:16 -985.147416 16.856472 BFGS: 329 15:17:16 -985.901228 16.640501 BFGS: 330 15:17:16 -986.650010 16.422801 BFGS: 331 15:17:16 -987.393751 16.201255 BFGS: 332 15:17:16 -988.131814 15.976271 BFGS: 333 15:17:16 -988.864512 15.753924 BFGS: 334 15:17:16 -989.585715 15.526167 BFGS: 335 15:17:16 -990.300553 15.301989 BFGS: 336 15:17:16 -991.010890 15.071621 BFGS: 337 15:17:16 -991.715634 14.840282 BFGS: 338 15:17:16 -992.414665 14.608035 BFGS: 339 15:17:16 -993.108951 14.373765 BFGS: 340 15:17:16 -993.785775 14.143316 BFGS: 341 15:17:16 -994.458814 13.913219 BFGS: 342 15:17:16 -995.125780 13.681651 BFGS: 343 15:17:16 -995.786905 13.454618 BFGS: 344 15:17:17 -996.444138 13.225499 BFGS: 345 15:17:17 -997.096935 12.996975 BFGS: 346 15:17:17 -997.745118 12.768408 BFGS: 347 15:17:17 -998.388310 12.540819 BFGS: 348 15:17:17 -999.026334 12.314567 BFGS: 349 15:17:17 -999.657140 12.092312 BFGS: 350 15:17:17 -1000.282637 11.871549 BFGS: 351 15:17:17 -1000.898568 11.657948 BFGS: 352 15:17:17 -1001.508526 11.445586 BFGS: 353 15:17:17 -1002.111507 11.239579 BFGS: 354 15:17:17 -1002.706593 11.038148 BFGS: 355 15:17:17 -1003.292607 10.843834 BFGS: 356 15:17:18 -1003.868181 10.657257 BFGS: 357 15:17:18 -1004.431802 10.480349 BFGS: 358 15:17:18 -1004.982245 10.314303 BFGS: 359 15:17:18 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15:18:01 -1975.407415 19.894610 BFGS: 1029 15:18:02 -1977.352308 18.673585 BFGS: 1030 15:18:02 -1979.296493 17.375743 BFGS: 1031 15:18:02 -1981.283135 16.009678 BFGS: 1032 15:18:02 -1983.344514 14.681553 BFGS: 1033 15:18:02 -1985.618473 14.680626 BFGS: 1034 15:18:02 -1988.193536 14.555641 BFGS: 1035 15:18:02 -1991.571962 13.905792 BFGS: 1036 15:18:02 -1995.299465 12.965984 BFGS: 1037 15:18:02 -1997.479283 12.006195 BFGS: 1038 15:18:02 -1999.550023 11.100603 BFGS: 1039 15:18:02 -2001.275878 10.935337 BFGS: 1040 15:18:02 -2002.905166 11.003735 BFGS: 1041 15:18:03 -2004.354039 10.662341 BFGS: 1042 15:18:03 -2005.688281 10.399148 BFGS: 1043 15:18:03 -2006.892942 10.579749 BFGS: 1044 15:18:03 -2007.989483 10.748020 BFGS: 1045 15:18:03 -2008.979771 10.914301 BFGS: 1046 15:18:03 -2009.875384 11.078509 BFGS: 1047 15:18:03 -2010.681116 11.248165 BFGS: 1048 15:18:03 -2011.405045 11.428720 BFGS: 1049 15:18:03 -2012.054410 11.615874 BFGS: 1050 15:18:03 -2012.637700 11.824861 BFGS: 1051 15:18:03 -2013.167273 12.054880 BFGS: 1052 15:18:03 -2013.617401 12.296207 BFGS: 1053 15:18:04 -2013.994277 12.528044 BFGS: 1054 15:18:04 -2014.336233 12.753640 BFGS: 1055 15:18:04 -2014.673159 12.991175 BFGS: 1056 15:18:04 -2015.022190 13.242310 BFGS: 1057 15:18:04 -2015.414789 13.525291 BFGS: 1058 15:18:04 -2015.830672 13.827989 BFGS: 1059 15:18:04 -2016.293205 14.186865 BFGS: 1060 15:18:04 -2016.676466 14.505403 BFGS: 1061 15:18:04 -2016.960302 14.759923 BFGS: 1062 15:18:04 -2017.183219 14.924123 BFGS: 1063 15:18:04 -2017.375524 15.019047 BFGS: 1064 15:18:04 -2017.541491 15.028639 BFGS: 1065 15:18:04 -2017.698352 14.964205 BFGS: 1066 15:18:05 -2017.861428 14.823477 BFGS: 1067 15:18:05 -2018.040734 14.615556 BFGS: 1068 15:18:05 -2018.251347 14.324984 BFGS: 1069 15:18:05 -2018.504848 13.948244 BFGS: 1070 15:18:05 -2018.817580 13.509914 BFGS: 1071 15:18:05 -2019.193748 13.005021 BFGS: 1072 15:18:05 -2019.612083 12.564861 BFGS: 1073 15:18:05 -2020.033299 12.137211 BFGS: 1074 15:18:05 -2020.407927 11.992648 BFGS: 1075 15:18:05 -2020.732372 11.770465 BFGS: 1076 15:18:05 -2021.024729 11.530773 BFGS: 1077 15:18:05 -2021.264262 11.358000 BFGS: 1078 15:18:06 -2021.452172 11.309727 BFGS: 1079 15:18:06 -2021.596186 11.206486 BFGS: 1080 15:18:06 -2021.725524 11.105935 BFGS: 1081 15:18:06 -2021.853209 10.946609 BFGS: 1082 15:18:06 -2021.989587 10.747215 BFGS: 1083 15:18:06 -2022.149455 10.457651 BFGS: 1084 15:18:06 -2022.347911 10.076289 BFGS: 1085 15:18:06 -2022.603350 9.563110 BFGS: 1086 15:18:06 -2022.932267 8.908797 BFGS: 1087 15:18:06 -2023.351332 8.090203 BFGS: 1088 15:18:06 -2023.859394 7.128142 BFGS: 1089 15:18:06 -2024.448882 6.045731 BFGS: 1090 15:18:07 -2025.092776 6.194882 BFGS: 1091 15:18:07 -2025.755338 6.484163 BFGS: 1092 15:18:07 -2026.404453 6.877119 BFGS: 1093 15:18:07 -2027.012768 7.429142 BFGS: 1094 15:18:07 -2027.571717 8.067635 BFGS: 1095 15:18:07 -2028.078144 8.751933 BFGS: 1096 15:18:07 -2028.533300 9.465545 BFGS: 1097 15:18:07 -2028.941123 10.191871 BFGS: 1098 15:18:07 -2029.313240 10.918684 BFGS: 1099 15:18:07 -2029.643975 11.635400 BFGS: 1100 15:18:07 -2029.950012 12.344062 BFGS: 1101 15:18:07 -2030.233751 13.030966 BFGS: 1102 15:18:07 -2030.501721 13.700651 BFGS: 1103 15:18:08 -2030.756639 14.345077 BFGS: 1104 15:18:08 -2030.999854 14.973068 BFGS: 1105 15:18:08 -2031.234765 15.581146 BFGS: 1106 15:18:08 -2031.464685 16.176676 BFGS: 1107 15:18:08 -2031.697078 16.762566 BFGS: 1108 15:18:08 -2031.939445 17.298535 BFGS: 1109 15:18:08 -2032.208570 17.864648 BFGS: 1110 15:18:08 -2032.501891 18.388327 BFGS: 1111 15:18:08 -2032.815623 18.851971 BFGS: 1112 15:18:08 -2033.153294 19.232590 BFGS: 1113 15:18:08 -2033.516238 19.587416 BFGS: 1114 15:18:08 -2033.905369 19.871890 BFGS: 1115 15:18:09 -2034.321312 20.152316 BFGS: 1116 15:18:09 -2034.763665 20.343593 BFGS: 1117 15:18:09 -2035.233803 20.518701 BFGS: 1118 15:18:09 -2035.732192 20.651027 BFGS: 1119 15:18:09 -2036.256864 20.756803 BFGS: 1120 15:18:09 -2036.807100 20.813958 BFGS: 1121 15:18:09 -2037.383115 20.850916 BFGS: 1122 15:18:09 -2037.981362 20.846076 BFGS: 1123 15:18:09 -2038.603092 20.816483 BFGS: 1124 15:18:09 -2039.247774 20.754350 BFGS: 1125 15:18:09 -2039.916412 20.683710 BFGS: 1126 15:18:09 -2040.603812 20.575884 BFGS: 1127 15:18:09 -2041.310363 20.457207 BFGS: 1128 15:18:10 -2042.032827 20.312713 BFGS: 1129 15:18:10 -2042.773453 20.153721 BFGS: 1130 15:18:10 -2043.529813 19.972805 BFGS: 1131 15:18:10 -2044.301308 19.783638 BFGS: 1132 15:18:10 -2045.087117 19.576554 BFGS: 1133 15:18:10 -2045.885392 19.360558 BFGS: 1134 15:18:10 -2046.695519 19.129349 BFGS: 1135 15:18:10 -2047.516710 18.892449 BFGS: 1136 15:18:10 -2048.347943 18.643390 BFGS: 1137 15:18:10 -2049.188746 18.388702 BFGS: 1138 15:18:10 -2050.037404 18.125709 BFGS: 1139 15:18:10 -2050.893322 17.855914 BFGS: 1140 15:18:11 -2051.754680 17.577412 BFGS: 1141 15:18:11 -2052.622144 17.294683 BFGS: 1142 15:18:11 -2053.495071 17.008244 BFGS: 1143 15:18:11 -2054.370539 16.714135 BFGS: 1144 15:18:11 -2055.248759 16.417584 BFGS: 1145 15:18:11 -2056.132180 16.115903 BFGS: 1146 15:18:11 -2057.015066 15.805834 BFGS: 1147 15:18:11 -2057.896618 15.498486 BFGS: 1148 15:18:11 -2058.777257 15.181989 BFGS: 1149 15:18:11 -2059.656710 14.867200 BFGS: 1150 15:18:11 -2060.531498 14.544309 BFGS: 1151 15:18:11 -2061.402143 14.221355 BFGS: 1152 15:18:12 -2062.268398 13.894546 BFGS: 1153 15:18:12 -2063.126810 13.561384 BFGS: 1154 15:18:12 -2063.976315 13.224750 BFGS: 1155 15:18:12 -2064.816388 12.884169 BFGS: 1156 15:18:12 -2065.646069 12.540556 BFGS: 1157 15:18:12 -2066.464616 12.193243 BFGS: 1158 15:18:12 -2067.270848 11.841959 BFGS: 1159 15:18:12 -2068.064260 11.658491 BFGS: 1160 15:18:12 -2068.844162 11.693783 BFGS: 1161 15:18:12 -2069.609594 11.727870 BFGS: 1162 15:18:12 -2070.360567 11.760505 BFGS: 1163 15:18:12 -2071.097217 11.790449 BFGS: 1164 15:18:13 -2071.802276 11.821482 BFGS: 1165 15:18:13 -2072.475835 11.846747 BFGS: 1166 15:18:13 -2073.124369 11.864894 BFGS: 1167 15:18:13 -2073.752091 11.877251 BFGS: 1168 15:18:13 -2074.369237 11.884199 BFGS: 1169 15:18:13 -2074.979989 11.885104 BFGS: 1170 15:18:13 -2075.588007 11.879587 BFGS: 1171 15:18:13 -2076.201838 11.869645 BFGS: 1172 15:18:13 -2076.825583 11.852118 BFGS: 1173 15:18:13 -2077.463684 11.829237 BFGS: 1174 15:18:13 -2078.120656 11.798741 BFGS: 1175 15:18:13 -2078.800046 11.762603 BFGS: 1176 15:18:13 -2079.504183 11.721168 BFGS: 1177 15:18:14 -2080.239387 11.667959 BFGS: 1178 15:18:14 -2081.010252 11.604612 BFGS: 1179 15:18:14 -2081.821205 11.531340 BFGS: 1180 15:18:14 -2082.678145 11.444350 BFGS: 1181 15:18:14 -2083.584524 11.418020 BFGS: 1182 15:18:14 -2084.546526 11.396070 BFGS: 1183 15:18:14 -2085.565888 11.344673 BFGS: 1184 15:18:14 -2086.645788 11.259450 BFGS: 1185 15:18:14 -2087.782644 11.133836 BFGS: 1186 15:18:14 -2088.967127 10.960114 BFGS: 1187 15:18:14 -2090.176572 10.728653 BFGS: 1188 15:18:14 -2091.365834 10.429082 BFGS: 1189 15:18:15 -2092.456598 10.049708 BFGS: 1190 15:18:15 -2093.315715 10.987244 BFGS: 1191 15:18:15 -2093.696813 12.047133 BFGS: 1192 15:18:15 -2093.769457 12.021979 BFGS: 1193 15:18:15 -2094.015494 11.467660 BFGS: 1194 15:18:15 -2094.112371 11.207791 BFGS: 1195 15:18:15 -2094.526554 11.774442 BFGS: 1196 15:18:15 -2094.820180 11.831485 BFGS: 1197 15:18:15 -2095.276318 11.125534 BFGS: 1198 15:18:15 -2095.696597 10.070856 BFGS: 1199 15:18:15 -2096.322795 8.692127 BFGS: 1200 15:18:15 -2097.203177 11.055307 BFGS: 1201 15:18:16 -2098.246487 12.842350 BFGS: 1202 15:18:16 -2098.975933 12.986852 BFGS: 1203 15:18:16 -2099.652022 12.519667 BFGS: 1204 15:18:16 -2100.301286 11.816778 BFGS: 1205 15:18:16 -2100.943559 10.946958 BFGS: 1206 15:18:16 -2101.586581 9.971895 BFGS: 1207 15:18:16 -2102.249789 10.033797 BFGS: 1208 15:18:16 -2102.944649 10.062279 BFGS: 1209 15:18:16 -2103.704144 9.930096 BFGS: 1210 15:18:16 -2104.567606 9.546553 BFGS: 1211 15:18:16 -2105.488439 8.724365 BFGS: 1212 15:18:16 -2106.158252 7.598493 BFGS: 1213 15:18:16 -2106.618316 7.446888 BFGS: 1214 15:18:17 -2106.959188 7.631909 BFGS: 1215 15:18:17 -2107.357576 7.718501 BFGS: 1216 15:18:17 -2107.795094 7.714843 BFGS: 1217 15:18:17 -2108.222940 7.582373 BFGS: 1218 15:18:17 -2108.765392 7.305389 BFGS: 1219 15:18:17 -2109.162779 8.110440 BFGS: 1220 15:18:17 -2109.514548 7.776130 BFGS: 1221 15:18:17 -2109.689901 7.158668 BFGS: 1222 15:18:17 -2109.729439 7.253470 BFGS: 1223 15:18:17 -2109.766751 7.390059 BFGS: 1224 15:18:17 -2109.786452 7.444878 BFGS: 1225 15:18:17 -2109.820029 7.571572 BFGS: 1226 15:18:18 -2109.838182 7.620219 BFGS: 1227 15:18:18 -2109.873662 7.706423 BFGS: 1228 15:18:18 -2109.913362 7.779217 BFGS: 1229 15:18:18 -2110.013048 7.956039 BFGS: 1230 15:18:18 -2110.212655 8.235973 BFGS: 1231 15:18:18 -2110.694755 8.777710 BFGS: 1232 15:18:18 -2111.651647 9.398279 BFGS: 1233 15:18:18 -2113.185861 9.695856 BFGS: 1234 15:18:18 -2115.551915 14.166051 BFGS: 1235 15:18:18 -2117.297988 16.911143 BFGS: 1236 15:18:18 -2120.067226 20.554300 BFGS: 1237 15:18:18 -2123.406127 23.769265 BFGS: 1238 15:18:19 -2125.925389 24.557589 BFGS: 1239 15:18:19 -2128.022476 24.646029 BFGS: 1240 15:18:19 -2129.611906 22.639202 BFGS: 1241 15:18:19 -2130.549057 20.277514 BFGS: 1242 15:18:19 -2130.821814 16.573996 BFGS: 1243 15:18:19 -2130.996789 16.371437 BFGS: 1244 15:18:19 -2131.132764 15.716142 BFGS: 1245 15:18:19 -2131.200703 15.242055 BFGS: 1246 15:18:19 -2131.265713 14.518072 BFGS: 1247 15:18:19 -2131.278983 14.673000 BFGS: 1248 15:18:19 -2131.297981 15.246048 BFGS: 1249 15:18:19 -2131.300582 15.348295 BFGS: 1250 15:18:20 -2131.309298 15.778528 BFGS: 1251 15:18:20 -2131.315491 15.906339 BFGS: 1252 15:18:20 -2131.332002 16.112638 BFGS: 1253 15:18:20 -2131.357359 16.111038 BFGS: 1254 15:18:20 -2131.406107 15.929395 BFGS: 1255 15:18:20 -2131.495184 15.338651 BFGS: 1256 15:18:20 -2131.687024 14.244341 BFGS: 1257 15:18:20 -2132.123724 12.224677 BFGS: 1258 15:18:20 -2133.167350 8.983805 BFGS: 1259 15:18:20 -2134.913094 7.705614 BFGS: 1260 15:18:20 -2137.872858 7.696725 BFGS: 1261 15:18:20 -2142.548932 7.147991 BFGS: 1262 15:18:20 -2146.288029 6.577542 BFGS: 1263 15:18:21 -2148.471106 6.460700 BFGS: 1264 15:18:21 -2150.077247 6.666978 BFGS: 1265 15:18:21 -2151.487772 6.804096 BFGS: 1266 15:18:21 -2152.729133 6.868382 BFGS: 1267 15:18:21 -2153.817243 7.348781 BFGS: 1268 15:18:21 -2154.631721 7.619749 BFGS: 1269 15:18:21 -2155.248009 8.162414 BFGS: 1270 15:18:21 -2155.577587 8.439793 BFGS: 1271 15:18:21 -2155.698308 8.864295 BFGS: 1272 15:18:21 -2155.711986 9.010202 BFGS: 1273 15:18:21 -2155.716012 9.081314 BFGS: 1274 15:18:21 -2155.718340 9.115222 BFGS: 1275 15:18:22 -2155.719847 9.100279 BFGS: 1276 15:18:22 -2155.722070 9.070540 BFGS: 1277 15:18:22 -2155.726074 9.031163 BFGS: 1278 15:18:22 -2155.736651 8.961333 BFGS: 1279 15:18:22 -2155.762940 8.841545 BFGS: 1280 15:18:22 -2155.831520 8.625534 BFGS: 1281 15:18:22 -2156.003181 8.222338 BFGS: 1282 15:18:22 -2156.445726 7.402687 BFGS: 1283 15:18:22 -2157.461011 8.362720 BFGS: 1284 15:18:22 -2159.462621 11.285933 BFGS: 1285 15:18:22 -2161.593089 11.089696 BFGS: 1286 15:18:22 -2163.213398 7.588038 BFGS: 1287 15:18:23 -2164.022538 2.778672 BFGS: 1288 15:18:23 -2164.229959 1.418094 BFGS: 1289 15:18:23 -2164.251548 1.326735 BFGS: 1290 15:18:23 -2164.255802 1.342906 BFGS: 1291 15:18:23 -2164.256569 1.366049 BFGS: 1292 15:18:23 -2164.256954 1.378777 BFGS: 1293 15:18:23 -2164.257227 1.389982 BFGS: 1294 15:18:23 -2164.257298 1.390273 BFGS: 1295 15:18:23 -2164.257438 1.389949 BFGS: 1296 15:18:23 -2164.257536 1.389352 BFGS: 1297 15:18:23 -2164.258008 1.388092 BFGS: 1298 15:18:23 -2164.258997 1.386359 BFGS: 1299 15:18:23 -2164.261791 1.383624 BFGS: 1300 15:18:24 -2164.268815 1.377337 BFGS: 1301 15:18:24 -2164.287127 1.361633 BFGS: 1302 15:18:24 -2164.325477 1.334622 BFGS: 1303 15:18:24 -2164.368812 1.298599 BFGS: 1304 15:18:24 -2164.417682 1.264898 BFGS: 1305 15:18:24 -2164.470403 1.227173 BFGS: 1306 15:18:24 -2164.526167 1.188832 BFGS: 1307 15:18:24 -2164.583904 1.167302 BFGS: 1308 15:18:24 -2164.642917 1.173402 BFGS: 1309 15:18:24 -2164.702429 1.170820 BFGS: 1310 15:18:24 -2164.762000 1.158545 BFGS: 1311 15:18:24 -2164.820866 1.137091 BFGS: 1312 15:18:25 -2164.878691 1.109040 BFGS: 1313 15:18:25 -2164.935098 1.075241 BFGS: 1314 15:18:25 -2164.989888 1.037236 BFGS: 1315 15:18:25 -2165.042374 0.999608 BFGS: 1316 15:18:25 -2165.092758 0.960336 BFGS: 1317 15:18:25 -2165.141394 0.917388 BFGS: 1318 15:18:25 -2165.187477 0.872551 BFGS: 1319 15:18:25 -2165.231372 0.825619 BFGS: 1320 15:18:25 -2165.273025 0.776635 BFGS: 1321 15:18:25 -2165.311779 0.726916 BFGS: 1322 15:18:25 -2165.348041 0.676623 BFGS: 1323 15:18:25 -2165.381635 0.624728 BFGS: 1324 15:18:26 -2165.412507 0.571827 BFGS: 1325 15:18:26 -2165.440610 0.518049 BFGS: 1326 15:18:26 -2165.466005 0.462791 BFGS: 1327 15:18:26 -2165.488507 0.408866 BFGS: 1328 15:18:26 -2165.508295 0.355333 BFGS: 1329 15:18:26 -2165.525323 0.301219 BFGS: 1330 15:18:26 -2165.539732 0.249307 BFGS: 1331 15:18:26 -2165.551446 0.196952 BFGS: 1332 15:18:26 -2165.560404 0.144137 BFGS: 1333 15:18:26 -2165.566592 0.091302 BFGS: 1334 15:18:26 -2165.570003 0.038281 BFGS: 1335 15:18:26 -2165.570738 0.002116 BFGS: 1336 15:18:27 -2165.570738 0.000706 BFGS: 1337 15:18:27 -2165.570738 0.000331 BFGS: 1338 15:18:27 -2165.570738 0.000205 BFGS: 1339 15:18:27 -2165.570738 0.000086 BFGS: 1340 15:18:27 -2165.570738 0.000027 BFGS: 1341 15:18:27 -2165.570738 0.000007 BFGS: 1342 15:18:27 -2165.570738 0.000002 BFGS: 1343 15:18:27 -2165.570738 0.000001 BFGS: 1344 15:18:27 -2165.570738 0.000000 BFGS: 1345 15:18:27 -2165.570738 0.000000 BFGS: 1346 15:18:27 -2165.570738 0.000000 BFGS: 1347 15:18:27 -2165.570738 0.000000 BFGS: 1348 15:18:27 -2165.570738 0.000000 BFGS: 1349 15:18:28 -2165.570738 0.000000 Minimization converged after 1349 steps. Maximum force component: 8.886513376072414e-09 eV/Angstrom Maximum stress component: 1.481271380016349e-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 = [[0.00000000e+00 5.00000000e-01 7.89940281e-02] [5.00000000e-01 1.00000000e+00 7.89940281e-02] [5.00000000e-01 1.00000000e+00 9.21005972e-01] [1.14826527e-30 5.00000000e-01 9.21005972e-01] [9.02268902e-01 4.02268902e-01 4.59625770e-31] [9.77310980e-02 5.97731098e-01 0.00000000e+00] [5.97731098e-01 9.02268902e-01 8.48241396e-31] [4.02268902e-01 9.77310980e-02 6.70716035e-31] [2.91146475e-01 9.43708157e-02 5.00000000e-01] [7.08853525e-01 9.05629184e-01 5.00000000e-01] [9.05629184e-01 2.91146475e-01 5.00000000e-01] [9.43708157e-02 7.08853525e-01 5.00000000e-01] [2.08853525e-01 5.94370816e-01 5.00000000e-01] [7.91146475e-01 4.05629184e-01 5.00000000e-01] [5.94370816e-01 7.91146475e-01 5.00000000e-01] [4.05629184e-01 2.08853525e-01 5.00000000e-01] [9.61831932e-01 9.87335532e-02 5.00000000e-01] [3.81680682e-02 9.01266447e-01 5.00000000e-01] [9.01266447e-01 9.61831932e-01 5.00000000e-01] [9.87335532e-02 3.81680682e-02 5.00000000e-01] [5.38168068e-01 5.98733553e-01 5.00000000e-01] [4.61831932e-01 4.01266447e-01 5.00000000e-01] [5.98733553e-01 4.61831932e-01 5.00000000e-01] [4.01266447e-01 5.38168068e-01 5.00000000e-01] [7.86106783e-01 2.86106783e-01 3.97501270e-01] [2.13893217e-01 7.13893217e-01 3.97501270e-01] [7.13893217e-01 7.86106783e-01 3.97501270e-01] [2.86106783e-01 2.13893217e-01 3.97501270e-01] [7.13893217e-01 7.86106783e-01 6.02498730e-01] [2.86106783e-01 2.13893217e-01 6.02498730e-01] [7.86106783e-01 2.86106783e-01 6.02498730e-01] [2.13893217e-01 7.13893217e-01 6.02498730e-01] [3.91635399e-01 1.17350271e-05 4.19509658e-01] [6.08364601e-01 9.99988265e-01 4.19509658e-01] [9.99988265e-01 3.91635399e-01 4.19509658e-01] [1.17350271e-05 6.08364601e-01 4.19509658e-01] [1.08364601e-01 5.00011735e-01 5.80490342e-01] [8.91635399e-01 4.99988265e-01 5.80490342e-01] [5.00011735e-01 8.91635399e-01 5.80490342e-01] [4.99988265e-01 1.08364601e-01 5.80490342e-01] [6.08364601e-01 9.99988265e-01 5.80490342e-01] [3.91635399e-01 1.17350271e-05 5.80490342e-01] [1.17350271e-05 6.08364601e-01 5.80490342e-01] [9.99988265e-01 3.91635399e-01 5.80490342e-01] [8.91635399e-01 4.99988265e-01 4.19509658e-01] [1.08364601e-01 5.00011735e-01 4.19509658e-01] [4.99988265e-01 1.08364601e-01 4.19509658e-01] [5.00011735e-01 8.91635399e-01 4.19509658e-01] [3.11434664e-01 9.20584962e-01 3.03255092e-01] [6.88565336e-01 7.94150381e-02 3.03255092e-01] [7.94150381e-02 3.11434664e-01 3.03255092e-01] [9.20584962e-01 6.88565336e-01 3.03255092e-01] [1.88565336e-01 4.20584962e-01 6.96744908e-01] [8.11434664e-01 5.79415038e-01 6.96744908e-01] [4.20584962e-01 8.11434664e-01 6.96744908e-01] [5.79415038e-01 1.88565336e-01 6.96744908e-01] [6.88565336e-01 7.94150381e-02 6.96744908e-01] [3.11434664e-01 9.20584962e-01 6.96744908e-01] [9.20584962e-01 6.88565336e-01 6.96744908e-01] [7.94150381e-02 3.11434664e-01 6.96744908e-01] [8.11434664e-01 5.79415038e-01 3.03255092e-01] [1.88565336e-01 4.20584962e-01 3.03255092e-01] [5.79415038e-01 1.88565336e-01 3.03255092e-01] [4.20584962e-01 8.11434664e-01 3.03255092e-01] [2.33949444e-01 8.97606028e-01 5.00000000e-01] [7.66050556e-01 1.02393972e-01 5.00000000e-01] [1.02393972e-01 2.33949444e-01 5.00000000e-01] [8.97606028e-01 7.66050556e-01 5.00000000e-01] [2.66050556e-01 3.97606028e-01 5.00000000e-01] [7.33949444e-01 6.02393972e-01 5.00000000e-01] [3.97606028e-01 7.33949444e-01 5.00000000e-01] [6.02393972e-01 2.66050556e-01 5.00000000e-01] [9.03761184e-01 4.03761184e-01 2.32610570e-01] [9.62388159e-02 5.96238816e-01 2.32610570e-01] [5.96238816e-01 9.03761184e-01 2.32610570e-01] [4.03761184e-01 9.62388159e-02 2.32610570e-01] [5.96238816e-01 9.03761184e-01 7.67389430e-01] [4.03761184e-01 9.62388159e-02 7.67389430e-01] [9.03761184e-01 4.03761184e-01 7.67389430e-01] [9.62388159e-02 5.96238816e-01 7.67389430e-01] [1.65627409e-01 7.33524333e-02 3.03771832e-01] [8.34372591e-01 9.26647567e-01 3.03771832e-01] [9.26647567e-01 1.65627409e-01 3.03771832e-01] [7.33524333e-02 8.34372591e-01 3.03771832e-01] [3.34372591e-01 5.73352433e-01 6.96228168e-01] [6.65627409e-01 4.26647567e-01 6.96228168e-01] [5.73352433e-01 6.65627409e-01 6.96228168e-01] [4.26647567e-01 3.34372591e-01 6.96228168e-01] [8.34372591e-01 9.26647567e-01 6.96228168e-01] [1.65627409e-01 7.33524333e-02 6.96228168e-01] [7.33524333e-02 8.34372591e-01 6.96228168e-01] [9.26647567e-01 1.65627409e-01 6.96228168e-01] [6.65627409e-01 4.26647567e-01 3.03771832e-01] [3.34372591e-01 5.73352433e-01 3.03771832e-01] [4.26647567e-01 3.34372591e-01 3.03771832e-01] [5.73352433e-01 6.65627409e-01 3.03771832e-01]] cellpar = Cell([[8.37042848674631, 4.953069201978847e-35, -9.779269144619868e-30], [-6.631940422521826e-35, 8.370428486746762, -1.9830952018473074e-17], [8.116727285572303e-30, -4.538236570683779e-18, 7.941291952537793]]) forces = [[-6.98097387e-39 3.91641865e-27 -6.83008676e-09] [-6.98097387e-39 3.89660933e-27 -6.83008676e-09] [ 6.98097387e-39 -3.90981554e-27 6.83008676e-09] [ 6.98097387e-39 -3.90321244e-27 6.83008676e-09] [ 1.85183346e-09 1.85183346e-09 -4.38730473e-27] [-1.85183346e-09 -1.85183346e-09 4.38730473e-27] [-1.85183346e-09 1.85183346e-09 -4.38730473e-27] [ 1.85183346e-09 -1.85183346e-09 4.38730473e-27] [-3.25258240e-10 4.55132119e-10 -1.06575534e-27] [ 3.25258240e-10 -4.55132119e-10 1.07985063e-27] [-4.55132119e-10 -3.25258240e-10 7.67459154e-28] [ 4.55132119e-10 3.25258240e-10 -7.67459154e-28] [ 3.25258240e-10 4.55132119e-10 -1.07828449e-27] [-3.25258240e-10 -4.55132119e-10 1.06418920e-27] [ 4.55132119e-10 -3.25258240e-10 7.70591442e-28] [-4.55132119e-10 3.25258240e-10 -7.70591442e-28] [ 1.92969499e-09 8.88651338e-09 -2.10536439e-26] [-1.92969499e-09 -8.88651338e-09 2.10536439e-26] [-8.88651338e-09 1.92969499e-09 -4.57177179e-27] [ 8.88651338e-09 -1.92969499e-09 4.57177179e-27] [-1.92969499e-09 8.88651338e-09 -2.10536439e-26] [ 1.92969499e-09 -8.88651338e-09 2.10536439e-26] [ 8.88651338e-09 1.92969499e-09 -4.57177179e-27] [-8.88651338e-09 -1.92969499e-09 4.57177179e-27] [ 1.04790341e-09 1.04790341e-09 -1.21686895e-09] [-1.04790341e-09 -1.04790341e-09 -1.21686895e-09] [-1.04790341e-09 1.04790341e-09 -1.21686895e-09] [ 1.04790341e-09 -1.04790341e-09 -1.21686895e-09] [-1.04790341e-09 1.04790341e-09 1.21686895e-09] [ 1.04790341e-09 -1.04790341e-09 1.21686895e-09] [ 1.04790341e-09 1.04790341e-09 1.21686895e-09] [-1.04790341e-09 -1.04790341e-09 1.21686895e-09] [ 3.06899513e-10 6.46212515e-10 1.92588640e-09] [-3.06899513e-10 -6.46212515e-10 1.92588640e-09] [-6.46212515e-10 3.06899513e-10 1.92588640e-09] [ 6.46212515e-10 -3.06899513e-10 1.92588640e-09] [-3.06899513e-10 6.46212515e-10 -1.92588640e-09] [ 3.06899513e-10 -6.46212515e-10 -1.92588640e-09] [ 6.46212515e-10 3.06899513e-10 -1.92588640e-09] [-6.46212515e-10 -3.06899513e-10 -1.92588640e-09] [-3.06899513e-10 -6.46212515e-10 -1.92588640e-09] [ 3.06899513e-10 6.46212515e-10 -1.92588640e-09] [ 6.46212515e-10 -3.06899513e-10 -1.92588640e-09] [-6.46212515e-10 3.06899513e-10 -1.92588640e-09] [ 3.06899513e-10 -6.46212515e-10 1.92588640e-09] [-3.06899513e-10 6.46212515e-10 1.92588640e-09] [-6.46212515e-10 -3.06899513e-10 1.92588640e-09] [ 6.46212515e-10 3.06899513e-10 1.92588640e-09] [ 3.19514711e-09 -4.60252186e-09 9.68719776e-10] [-3.19514711e-09 4.60252186e-09 9.68719776e-10] [ 4.60252186e-09 3.19514711e-09 9.68719776e-10] [-4.60252186e-09 -3.19514711e-09 9.68719776e-10] [-3.19514711e-09 -4.60252186e-09 -9.68719776e-10] [ 3.19514711e-09 4.60252186e-09 -9.68719776e-10] [-4.60252186e-09 3.19514711e-09 -9.68719776e-10] [ 4.60252186e-09 -3.19514711e-09 -9.68719776e-10] [-3.19514711e-09 4.60252186e-09 -9.68719776e-10] [ 3.19514711e-09 -4.60252186e-09 -9.68719776e-10] [-4.60252186e-09 -3.19514711e-09 -9.68719776e-10] [ 4.60252186e-09 3.19514711e-09 -9.68719776e-10] [ 3.19514711e-09 4.60252186e-09 9.68719776e-10] [-3.19514711e-09 -4.60252186e-09 9.68719776e-10] [ 4.60252186e-09 -3.19514711e-09 9.68719776e-10] [-4.60252186e-09 3.19514711e-09 9.68719776e-10] [-1.29574897e-11 1.29377371e-09 -3.06516738e-27] [ 1.29574897e-11 -1.29377371e-09 3.05263823e-27] [-1.29377371e-09 -1.29574897e-11 3.06984710e-29] [ 1.29377371e-09 1.29574897e-11 -3.06984710e-29] [ 1.29574897e-11 1.29377371e-09 -3.04010908e-27] [-1.29574897e-11 -1.29377371e-09 3.06516738e-27] [ 1.29377371e-09 -1.29574897e-11 3.06984710e-29] [-1.29377371e-09 1.29574897e-11 -3.06984710e-29] [-1.69489409e-09 -1.69489409e-09 3.57318063e-09] [ 1.69489409e-09 1.69489409e-09 3.57318063e-09] [ 1.69489409e-09 -1.69489409e-09 3.57318063e-09] [-1.69489409e-09 1.69489409e-09 3.57318063e-09] [ 1.69489409e-09 -1.69489409e-09 -3.57318063e-09] [-1.69489409e-09 1.69489409e-09 -3.57318063e-09] [-1.69489409e-09 -1.69489409e-09 -3.57318063e-09] [ 1.69489409e-09 1.69489409e-09 -3.57318063e-09] [ 3.55836597e-09 3.98146803e-09 3.02456924e-10] [-3.55836597e-09 -3.98146803e-09 3.02456924e-10] [-3.98146803e-09 3.55836597e-09 3.02456924e-10] [ 3.98146803e-09 -3.55836597e-09 3.02456924e-10] [-3.55836597e-09 3.98146803e-09 -3.02456924e-10] [ 3.55836597e-09 -3.98146803e-09 -3.02456924e-10] [ 3.98146803e-09 3.55836597e-09 -3.02456924e-10] [-3.98146803e-09 -3.55836597e-09 -3.02456924e-10] [-3.55836597e-09 -3.98146803e-09 -3.02456924e-10] [ 3.55836597e-09 3.98146803e-09 -3.02456924e-10] [ 3.98146803e-09 -3.55836597e-09 -3.02456924e-10] [-3.98146803e-09 3.55836597e-09 -3.02456924e-10] [ 3.55836597e-09 -3.98146803e-09 3.02456924e-10] [-3.55836597e-09 3.98146803e-09 3.02456924e-10] [-3.98146803e-09 -3.55836597e-09 3.02456924e-10] [ 3.98146803e-09 3.55836597e-09 3.02456924e-10]] stress = [7.59296471e-11 7.59296471e-11 1.48127138e-10 5.28446580e-26 5.86664372e-41 2.02076885e-56] energy per atom = -22.558028519930772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0