element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:12:42 -703.930471 36.470126 BFGS: 1 16:12:42 -703.209058 36.125536 BFGS: 2 16:12:43 -702.261935 35.789495 BFGS: 3 16:12:43 -701.179285 34.297485 BFGS: 4 16:12:43 -700.177156 33.973542 BFGS: 5 16:12:43 -699.078087 33.656338 BFGS: 6 16:12:43 -697.940303 33.345855 BFGS: 7 16:12:43 -696.756879 33.041476 BFGS: 8 16:12:43 -695.556212 32.742066 BFGS: 9 16:12:43 -694.336701 32.447329 BFGS: 10 16:12:43 -693.118650 32.156487 BFGS: 11 16:12:44 -691.900866 31.869345 BFGS: 12 16:12:44 -690.684155 31.585965 BFGS: 13 16:12:44 -689.471708 31.306290 BFGS: 14 16:12:44 -688.269008 31.029588 BFGS: 15 16:12:44 -687.081224 30.755528 BFGS: 16 16:12:44 -685.910504 30.484038 BFGS: 17 16:12:44 -684.755175 30.215374 BFGS: 18 16:12:44 -683.603977 29.313494 BFGS: 19 16:12:44 -682.560672 29.048296 BFGS: 20 16:12:44 -681.511577 28.787156 BFGS: 21 16:12:45 -680.477105 30.015214 BFGS: 22 16:12:45 -679.379959 28.269888 BFGS: 23 16:12:45 -678.452044 28.019208 BFGS: 24 16:12:45 -677.482780 27.795057 BFGS: 25 16:12:45 -676.490887 27.574839 BFGS: 26 16:12:45 -675.487941 27.358280 BFGS: 27 16:12:45 -674.476408 27.145541 BFGS: 28 16:12:45 -673.474975 26.935820 BFGS: 29 16:12:45 -672.465658 26.732193 BFGS: 30 16:12:45 -671.474440 26.530054 BFGS: 31 16:12:46 -670.506358 26.330178 BFGS: 32 16:12:46 -669.553428 26.133417 BFGS: 33 16:12:46 -668.617049 25.939691 BFGS: 34 16:12:46 -667.691614 25.749605 BFGS: 35 16:12:46 -666.778127 25.562032 BFGS: 36 16:12:46 -665.888947 25.377164 BFGS: 37 16:12:46 -665.024593 25.194505 BFGS: 38 16:12:46 -664.169403 25.015070 BFGS: 39 16:12:46 -663.326780 24.839055 BFGS: 40 16:12:46 -662.518430 24.663359 BFGS: 41 16:12:46 -661.727976 24.489625 BFGS: 42 16:12:47 -660.954993 24.317668 BFGS: 43 16:12:47 -660.192465 24.147559 BFGS: 44 16:12:47 -659.452346 23.978587 BFGS: 45 16:12:47 -658.727878 23.810820 BFGS: 46 16:12:47 -658.008802 23.644644 BFGS: 47 16:12:47 -657.313652 24.833500 BFGS: 48 16:12:47 -656.452560 23.305851 BFGS: 49 16:12:47 -655.747608 23.132256 BFGS: 50 16:12:47 -655.024537 22.961075 BFGS: 51 16:12:47 -654.299532 22.790422 BFGS: 52 16:12:48 -653.569990 22.620553 BFGS: 53 16:12:48 -652.839495 23.775700 BFGS: 54 16:12:48 -651.951525 22.279096 BFGS: 55 16:12:48 -651.206857 22.104496 BFGS: 56 16:12:48 -650.436981 21.931801 BFGS: 57 16:12:48 -649.654713 21.760727 BFGS: 58 16:12:48 -648.867338 21.589574 BFGS: 59 16:12:48 -648.077500 21.418841 BFGS: 60 16:12:48 -647.284109 21.248503 BFGS: 61 16:12:48 -646.488263 21.078492 BFGS: 62 16:12:48 -645.684845 20.909982 BFGS: 63 16:12:49 -644.887229 20.740455 BFGS: 64 16:12:49 -644.082806 20.571322 BFGS: 65 16:12:49 -643.284086 20.402137 BFGS: 66 16:12:49 -642.485127 20.233098 BFGS: 67 16:12:49 -641.685629 20.064198 BFGS: 68 16:12:49 -640.882900 21.148193 BFGS: 69 16:12:49 -639.968166 19.730386 BFGS: 70 16:12:49 -639.164234 19.559776 BFGS: 71 16:12:49 -638.328634 19.392010 BFGS: 72 16:12:49 -637.493689 19.224478 BFGS: 73 16:12:49 -636.655316 19.056939 BFGS: 74 16:12:50 -635.796716 18.891279 BFGS: 75 16:12:50 -634.937846 18.725589 BFGS: 76 16:12:50 -634.069990 18.560610 BFGS: 77 16:12:50 -633.207143 19.607965 BFGS: 78 16:12:50 -632.258069 18.236279 BFGS: 79 16:12:50 -631.395457 18.071230 BFGS: 80 16:12:50 -630.516611 17.907852 BFGS: 81 16:12:50 -629.618507 17.746765 BFGS: 82 16:12:50 -628.716231 17.586016 BFGS: 83 16:12:50 -627.798775 17.426907 BFGS: 84 16:12:51 -626.873256 17.268438 BFGS: 85 16:12:51 -625.940471 17.111938 BFGS: 86 16:12:51 -624.994925 16.956148 BFGS: 87 16:12:51 -624.049423 16.801091 BFGS: 88 16:12:51 -623.097909 16.646723 BFGS: 89 16:12:51 -622.140305 16.494589 BFGS: 90 16:12:51 -621.152266 16.342413 BFGS: 91 16:12:51 -620.189422 16.191343 BFGS: 92 16:12:51 -619.189642 16.044822 BFGS: 93 16:12:51 -618.209779 15.896269 BFGS: 94 16:12:51 -617.230401 15.748929 BFGS: 95 16:12:52 -616.226870 15.603848 BFGS: 96 16:12:52 -615.236610 15.459139 BFGS: 97 16:12:52 -614.240716 15.315824 BFGS: 98 16:12:52 -613.239398 15.173803 BFGS: 99 16:12:52 -612.232578 15.033375 BFGS: 100 16:12:52 -611.211073 14.895477 BFGS: 101 16:12:52 -610.187702 14.758613 BFGS: 102 16:12:52 -609.165678 14.622709 BFGS: 103 16:12:52 -608.135628 14.488498 BFGS: 104 16:12:52 -607.107040 14.356226 BFGS: 105 16:12:53 -606.076874 14.225941 BFGS: 106 16:12:53 -605.044918 14.097618 BFGS: 107 16:12:53 -604.011307 13.971231 BFGS: 108 16:12:53 -602.972771 13.846804 BFGS: 109 16:12:53 -601.935978 13.724206 BFGS: 110 16:12:53 -600.894271 13.603506 BFGS: 111 16:12:53 -599.854351 13.484572 BFGS: 112 16:12:53 -598.812933 13.367421 BFGS: 113 16:12:53 -597.769920 13.252016 BFGS: 114 16:12:54 -596.725657 13.138321 BFGS: 115 16:12:54 -595.680188 13.026295 BFGS: 116 16:12:54 -594.633374 12.915910 BFGS: 117 16:12:54 -593.585669 12.807119 BFGS: 118 16:12:54 -592.536890 12.699891 BFGS: 119 16:12:54 -591.487220 12.594188 BFGS: 120 16:12:54 -590.436846 12.489968 BFGS: 121 16:12:54 -589.385796 12.387199 BFGS: 122 16:12:54 -588.334326 12.286969 BFGS: 123 16:12:54 -587.282430 12.192465 BFGS: 124 16:12:55 -586.230273 12.098859 BFGS: 125 16:12:55 -585.178091 12.006135 BFGS: 126 16:12:55 -584.125772 11.914288 BFGS: 127 16:12:55 -583.072720 11.823296 BFGS: 128 16:12:55 -582.017719 11.733157 BFGS: 129 16:12:55 -580.966272 11.643847 BFGS: 130 16:12:55 -579.902585 11.204655 BFGS: 131 16:12:55 -578.850530 11.118757 BFGS: 132 16:12:55 -577.807100 11.033106 BFGS: 133 16:12:55 -576.763318 10.948240 BFGS: 134 16:12:55 -575.719658 10.864152 BFGS: 135 16:12:56 -574.676483 10.780831 BFGS: 136 16:12:56 -573.621447 10.699328 BFGS: 137 16:12:56 -572.580024 10.617525 BFGS: 138 16:12:56 -571.539845 10.536471 BFGS: 139 16:12:56 -570.488290 10.456790 BFGS: 140 16:12:56 -569.438180 10.378157 BFGS: 141 16:12:56 -568.396092 10.299818 BFGS: 142 16:12:56 -567.355910 10.222075 BFGS: 143 16:12:56 -566.317470 10.145059 BFGS: 144 16:12:57 -565.274694 10.069381 BFGS: 145 16:12:57 -564.243629 9.993488 BFGS: 146 16:12:57 -563.211482 9.918570 BFGS: 147 16:12:57 -562.175411 9.844863 BFGS: 148 16:12:57 -561.151065 9.771035 BFGS: 149 16:12:57 -560.132264 9.697763 BFGS: 150 16:12:57 -559.112640 9.625282 BFGS: 151 16:12:57 -558.098522 9.553349 BFGS: 152 16:12:57 -557.083710 9.482192 BFGS: 153 16:12:57 -556.071499 9.411570 BFGS: 154 16:12:58 -555.063897 9.341593 BFGS: 155 16:12:58 -554.059807 9.272258 BFGS: 156 16:12:58 -553.058372 9.203554 BFGS: 157 16:12:58 -552.059470 9.135479 BFGS: 158 16:12:58 -551.063183 9.068025 BFGS: 159 16:12:58 -550.069521 9.001182 BFGS: 160 16:12:58 -549.078491 8.934947 BFGS: 161 16:12:58 -548.090111 8.869310 BFGS: 162 16:12:58 -547.104329 8.804267 BFGS: 163 16:12:58 -546.121262 8.739807 BFGS: 164 16:12:59 -545.140703 8.675928 BFGS: 165 16:12:59 -544.156584 8.613173 BFGS: 166 16:12:59 -543.181443 8.550420 BFGS: 167 16:12:59 -542.202666 8.488656 BFGS: 168 16:12:59 -541.232786 8.427000 BFGS: 169 16:12:59 -540.259245 8.366316 BFGS: 170 16:12:59 -539.288285 8.306155 BFGS: 171 16:12:59 -538.326130 8.246089 BFGS: 172 16:12:59 -537.366335 8.186543 BFGS: 173 16:12:59 -536.408997 8.127505 BFGS: 174 16:12:59 -535.441629 8.069474 BFGS: 175 16:13:00 -534.482953 8.011484 BFGS: 176 16:13:00 -533.526443 7.954461 BFGS: 177 16:13:00 -532.578511 7.897374 BFGS: 178 16:13:00 -531.626619 7.841298 BFGS: 179 16:13:00 -530.683236 7.785143 BFGS: 180 16:13:00 -529.742034 7.729444 BFGS: 181 16:13:00 -528.802953 7.674196 BFGS: 182 16:13:00 -527.865961 7.619389 BFGS: 183 16:13:00 -526.931023 7.565018 BFGS: 184 16:13:00 -525.998174 7.511074 BFGS: 185 16:13:01 -525.067337 7.457445 BFGS: 186 16:13:01 -524.138381 7.404336 BFGS: 187 16:13:01 -523.199369 7.352127 BFGS: 188 16:13:01 -522.276023 7.299912 BFGS: 189 16:13:01 -521.355617 7.248153 BFGS: 190 16:13:01 -520.438165 7.196842 BFGS: 191 16:13:01 -519.523815 7.145975 BFGS: 192 16:13:01 -518.612498 7.095549 BFGS: 193 16:13:01 -517.704161 7.045561 BFGS: 194 16:13:01 -516.799039 6.996002 BFGS: 195 16:13:02 -515.890810 6.946913 BFGS: 196 16:13:02 -514.986001 6.898621 BFGS: 197 16:13:02 -514.090703 6.850339 BFGS: 198 16:13:02 -513.198506 6.802475 BFGS: 199 16:13:02 -512.309805 6.755019 BFGS: 200 16:13:02 -511.411830 6.708949 BFGS: 201 16:13:02 -510.529786 6.662283 BFGS: 202 16:13:02 -509.650933 6.616028 BFGS: 203 16:13:02 -508.775707 6.570164 BFGS: 204 16:13:02 -507.903787 6.524702 BFGS: 205 16:13:03 -507.035431 6.479630 BFGS: 206 16:13:03 -506.170619 6.434948 BFGS: 207 16:13:03 -505.306224 6.390809 BFGS: 208 16:13:03 -504.448641 6.346894 BFGS: 209 16:13:03 -503.594647 6.303360 BFGS: 210 16:13:03 -502.744373 6.260200 BFGS: 211 16:13:03 -501.897761 6.217414 BFGS: 212 16:13:03 -501.054884 6.175001 BFGS: 213 16:13:03 -500.212647 6.133111 BFGS: 214 16:13:03 -499.371190 6.091644 BFGS: 215 16:13:04 -498.527351 6.051261 BFGS: 216 16:13:04 -497.699707 6.010277 BFGS: 217 16:13:04 -496.875791 5.969650 BFGS: 218 16:13:04 -496.049602 5.929748 BFGS: 219 16:13:04 -495.233428 5.889819 BFGS: 220 16:13:04 -494.414997 5.850460 BFGS: 221 16:13:04 -493.606701 5.811218 BFGS: 222 16:13:04 -492.802273 5.772316 BFGS: 223 16:13:04 -492.001770 5.733748 BFGS: 224 16:13:04 -491.205099 5.698126 BFGS: 225 16:13:05 -490.406162 5.663435 BFGS: 226 16:13:05 -489.617257 5.628811 BFGS: 227 16:13:05 -488.826102 5.594503 BFGS: 228 16:13:05 -488.038809 5.560490 BFGS: 229 16:13:05 -487.261455 5.526751 BFGS: 230 16:13:05 -486.475678 5.493325 BFGS: 231 16:13:05 -485.706002 5.460148 BFGS: 232 16:13:05 -484.940138 5.427241 BFGS: 233 16:13:05 -484.178127 5.394601 BFGS: 234 16:13:05 -483.419862 5.362218 BFGS: 235 16:13:05 -482.653061 5.331198 BFGS: 236 16:13:06 -481.902565 5.299309 BFGS: 237 16:13:06 -481.155746 5.267664 BFGS: 238 16:13:06 -480.412714 5.236258 BFGS: 239 16:13:06 -479.673399 5.205085 BFGS: 240 16:13:06 -478.937706 5.174144 BFGS: 241 16:13:06 -478.205686 5.143426 BFGS: 242 16:13:06 -477.477364 5.112928 BFGS: 243 16:13:06 -476.740225 5.083761 BFGS: 244 16:13:06 -476.019275 5.053694 BFGS: 245 16:13:06 -475.301801 5.023837 BFGS: 246 16:13:07 -474.587918 4.994184 BFGS: 247 16:13:07 -473.877426 4.964733 BFGS: 248 16:13:07 -473.170469 4.935479 BFGS: 249 16:13:07 -472.463857 4.906614 BFGS: 250 16:13:07 -471.763728 4.877746 BFGS: 251 16:13:07 -471.066721 4.694219 BFGS: 252 16:13:07 -470.378430 4.820538 BFGS: 253 16:13:07 -469.691704 4.637949 BFGS: 254 16:13:07 -469.013034 4.609922 BFGS: 255 16:13:07 -468.337163 4.582048 BFGS: 256 16:13:08 -467.664096 4.554327 BFGS: 257 16:13:08 -466.993899 4.526765 BFGS: 258 16:13:08 -466.320290 4.500148 BFGS: 259 16:13:08 -465.649613 4.473686 BFGS: 260 16:13:08 -464.988275 4.597692 BFGS: 261 16:13:08 -464.327937 4.419476 BFGS: 262 16:13:08 -463.675443 4.392470 BFGS: 263 16:13:08 -463.016173 4.366214 BFGS: 264 16:13:08 -462.356707 4.490488 BFGS: 265 16:13:08 -461.710570 4.463349 BFGS: 266 16:13:09 -461.066825 4.436360 BFGS: 267 16:13:09 -460.425187 4.261326 BFGS: 268 16:13:09 -459.791129 4.234996 BFGS: 269 16:13:09 -459.153077 4.208808 BFGS: 270 16:13:09 -458.523425 4.182762 BFGS: 271 16:13:09 -457.895989 4.156863 BFGS: 272 16:13:09 -457.270760 4.131117 BFGS: 273 16:13:09 -456.641530 4.105590 BFGS: 274 16:13:09 -456.021086 4.225516 BFGS: 275 16:13:09 -455.400792 4.199680 BFGS: 276 16:13:09 -454.782653 4.173995 BFGS: 277 16:13:10 -454.166600 4.148463 BFGS: 278 16:13:10 -453.546611 4.123655 BFGS: 279 16:13:10 -452.934498 3.955066 BFGS: 280 16:13:10 -452.329587 3.930331 BFGS: 281 16:13:10 -451.726602 3.905738 BFGS: 282 16:13:10 -451.119562 4.024029 BFGS: 283 16:13:10 -450.518347 3.857434 BFGS: 284 16:13:10 -449.924235 3.974450 BFGS: 285 16:13:10 -449.329371 3.808744 BFGS: 286 16:13:10 -448.740974 3.784485 BFGS: 287 16:13:11 -448.154263 3.900549 BFGS: 288 16:13:11 -447.560535 3.736317 BFGS: 289 16:13:11 -446.979076 3.712291 BFGS: 290 16:13:11 -446.399308 3.827417 BFGS: 291 16:13:11 -445.818404 3.664537 BFGS: 292 16:13:11 -445.243320 3.640760 BFGS: 293 16:13:11 -444.669482 3.617116 BFGS: 294 16:13:11 -444.097086 3.731089 BFGS: 295 16:13:11 -443.517559 3.570176 BFGS: 296 16:13:11 -442.943788 3.683534 BFGS: 297 16:13:12 -442.374842 3.523507 BFGS: 298 16:13:12 -441.811203 3.500276 BFGS: 299 16:13:12 -441.248606 3.477181 BFGS: 300 16:13:12 -440.686992 3.454227 BFGS: 301 16:13:12 -440.126502 3.431419 BFGS: 302 16:13:12 -439.567118 3.408757 BFGS: 303 16:13:12 -439.008814 3.386245 BFGS: 304 16:13:12 -438.451697 3.363881 BFGS: 305 16:13:12 -437.889624 3.341734 BFGS: 306 16:13:12 -437.334917 3.319666 BFGS: 307 16:13:13 -436.781315 3.297750 BFGS: 308 16:13:13 -436.229008 3.275984 BFGS: 309 16:13:13 -435.677911 3.254367 BFGS: 310 16:13:13 -435.121882 3.232918 BFGS: 311 16:13:13 -434.573187 3.211599 BFGS: 312 16:13:13 -434.019682 3.190441 BFGS: 313 16:13:13 -433.473511 3.169415 BFGS: 314 16:13:13 -432.928610 3.148532 BFGS: 315 16:13:13 -432.385000 3.127794 BFGS: 316 16:13:13 -431.842591 3.107198 BFGS: 317 16:13:14 -431.301537 3.086742 BFGS: 318 16:13:14 -430.761685 3.066427 BFGS: 319 16:13:14 -430.223140 3.046249 BFGS: 320 16:13:14 -429.685873 3.026209 BFGS: 321 16:13:14 -429.149853 3.006306 BFGS: 322 16:13:14 -428.615093 2.986538 BFGS: 323 16:13:14 -428.081618 2.966903 BFGS: 324 16:13:14 -427.549447 2.947399 BFGS: 325 16:13:14 -427.018545 2.928027 BFGS: 326 16:13:14 -426.488913 2.908785 BFGS: 327 16:13:14 -425.954458 2.889736 BFGS: 328 16:13:15 -425.427487 2.870746 BFGS: 329 16:13:15 -424.901690 2.853039 BFGS: 330 16:13:15 -424.377227 2.835573 BFGS: 331 16:13:15 -423.854026 2.818212 BFGS: 332 16:13:15 -423.329022 2.801056 BFGS: 333 16:13:15 -422.808447 2.783900 BFGS: 334 16:13:15 -422.264625 2.767939 BFGS: 335 16:13:15 -421.743657 2.751073 BFGS: 336 16:13:15 -421.227023 2.734213 BFGS: 337 16:13:15 -420.711643 2.717454 BFGS: 338 16:13:16 -420.197562 2.700794 BFGS: 339 16:13:16 -419.684698 2.684233 BFGS: 340 16:13:16 -419.173142 2.667768 BFGS: 341 16:13:16 -418.662816 2.651402 BFGS: 342 16:13:16 -418.153709 2.635133 BFGS: 343 16:13:16 -417.645876 2.618959 BFGS: 344 16:13:16 -417.139259 2.602882 BFGS: 345 16:13:16 -416.633918 2.586899 BFGS: 346 16:13:16 -416.129833 2.571009 BFGS: 347 16:13:16 -415.626935 2.555215 BFGS: 348 16:13:17 -415.125311 2.539512 BFGS: 349 16:13:17 -414.624346 2.389848 BFGS: 350 16:13:17 -414.127985 2.374731 BFGS: 351 16:13:17 -413.632826 2.359705 BFGS: 352 16:13:17 -413.138725 2.344772 BFGS: 353 16:13:17 -412.645816 2.329927 BFGS: 354 16:13:17 -412.154112 2.315170 BFGS: 355 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16:13:20 -399.779897 1.829149 BFGS: 381 16:13:20 -399.320367 1.816813 BFGS: 382 16:13:20 -398.861817 1.804550 BFGS: 383 16:13:20 -398.404291 1.792357 BFGS: 384 16:13:20 -397.947733 1.780235 BFGS: 385 16:13:20 -397.492155 1.768182 BFGS: 386 16:13:20 -397.037591 1.756199 BFGS: 387 16:13:21 -396.583936 1.744286 BFGS: 388 16:13:21 -396.131308 1.732440 BFGS: 389 16:13:21 -395.679633 1.720664 BFGS: 390 16:13:21 -395.228923 1.708954 BFGS: 391 16:13:21 -394.779176 1.697313 BFGS: 392 16:13:21 -394.330426 1.685736 BFGS: 393 16:13:21 -393.882603 1.674227 BFGS: 394 16:13:21 -393.435761 1.662783 BFGS: 395 16:13:21 -392.989864 1.651406 BFGS: 396 16:13:21 -392.544933 1.640092 BFGS: 397 16:13:22 -392.100938 1.628844 BFGS: 398 16:13:22 -391.657881 1.617660 BFGS: 399 16:13:22 -391.215798 1.606539 BFGS: 400 16:13:22 -390.774645 1.595481 BFGS: 401 16:13:22 -390.334427 1.584487 BFGS: 402 16:13:22 -389.895131 1.573556 BFGS: 403 16:13:22 -389.456766 1.562686 BFGS: 404 16:13:22 -389.019358 1.551878 BFGS: 405 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0.000000 BFGS: 9887 16:38:27 -300.949077 0.000000 BFGS: 9888 16:38:27 -300.949077 0.000000 BFGS: 9889 16:38:27 -300.949077 0.000000 BFGS: 9890 16:38:27 -300.949077 0.000000 BFGS: 9891 16:38:28 -300.949077 0.000000 BFGS: 9892 16:38:28 -300.949077 0.000000 BFGS: 9893 16:38:28 -300.949077 0.000000 BFGS: 9894 16:38:28 -300.949077 0.000000 BFGS: 9895 16:38:28 -300.949077 0.000000 BFGS: 9896 16:38:28 -300.949077 0.000000 BFGS: 9897 16:38:28 -300.949077 0.000000 BFGS: 9898 16:38:28 -300.949077 0.000000 BFGS: 9899 16:38:28 -300.949077 0.000000 BFGS: 9900 16:38:29 -300.949077 0.000000 BFGS: 9901 16:38:29 -300.949077 0.000000 BFGS: 9902 16:38:29 -300.949077 0.000000 BFGS: 9903 16:38:29 -300.949077 0.000000 BFGS: 9904 16:38:29 -300.949077 0.000000 BFGS: 9905 16:38:29 -300.949077 0.000000 BFGS: 9906 16:38:29 -300.949077 0.000000 BFGS: 9907 16:38:29 -300.949077 0.000000 BFGS: 9908 16:38:29 -300.949077 0.000000 BFGS: 9909 16:38:30 -300.949077 0.000000 BFGS: 9910 16:38:30 -300.949077 0.000000 BFGS: 9911 16:38:30 -300.949077 0.000000 BFGS: 9912 16:38:30 -300.949077 0.000000 BFGS: 9913 16:38:30 -300.949077 0.000000 BFGS: 9914 16:38:30 -300.949077 0.000000 BFGS: 9915 16:38:30 -300.949077 0.000000 BFGS: 9916 16:38:30 -300.949077 0.000000 BFGS: 9917 16:38:31 -300.949077 0.000000 BFGS: 9918 16:38:31 -300.949077 0.000000 BFGS: 9919 16:38:31 -300.949077 0.000000 BFGS: 9920 16:38:31 -300.949077 0.000000 BFGS: 9921 16:38:31 -300.949077 0.000000 BFGS: 9922 16:38:31 -300.949077 0.000000 BFGS: 9923 16:38:31 -300.949077 0.000000 BFGS: 9924 16:38:31 -300.949077 0.000000 BFGS: 9925 16:38:32 -300.949077 0.000000 BFGS: 9926 16:38:32 -300.949077 0.000000 BFGS: 9927 16:38:32 -300.949077 0.000000 BFGS: 9928 16:38:32 -300.949077 0.000000 BFGS: 9929 16:38:32 -300.949077 0.000000 BFGS: 9930 16:38:32 -300.949077 0.000000 BFGS: 9931 16:38:32 -300.949077 0.000000 BFGS: 9932 16:38:32 -300.949077 0.000000 BFGS: 9933 16:38:33 -300.949077 0.000000 BFGS: 9934 16:38:33 -300.949077 0.000000 BFGS: 9935 16:38:33 -300.949077 0.000000 BFGS: 9936 16:38:33 -300.949077 0.000000 BFGS: 9937 16:38:33 -300.949077 0.000000 BFGS: 9938 16:38:33 -300.949077 0.000000 BFGS: 9939 16:38:33 -300.949077 0.000000 BFGS: 9940 16:38:33 -300.949077 0.000000 BFGS: 9941 16:38:34 -300.949077 0.000000 BFGS: 9942 16:38:34 -300.949077 0.000000 BFGS: 9943 16:38:34 -300.949077 0.000000 BFGS: 9944 16:38:34 -300.949077 0.000000 BFGS: 9945 16:38:34 -300.949077 0.000000 BFGS: 9946 16:38:34 -300.949077 0.000000 BFGS: 9947 16:38:34 -300.949077 0.000000 BFGS: 9948 16:38:34 -300.949077 0.000000 BFGS: 9949 16:38:34 -300.949077 0.000000 BFGS: 9950 16:38:35 -300.949077 0.000000 BFGS: 9951 16:38:35 -300.949077 0.000000 BFGS: 9952 16:38:35 -300.949077 0.000000 BFGS: 9953 16:38:35 -300.949077 0.000000 BFGS: 9954 16:38:35 -300.949077 0.000000 BFGS: 9955 16:38:35 -300.949077 0.000000 BFGS: 9956 16:38:35 -300.949077 0.000000 BFGS: 9957 16:38:35 -300.949077 0.000000 BFGS: 9958 16:38:36 -300.949077 0.000000 BFGS: 9959 16:38:36 -300.949077 0.000000 BFGS: 9960 16:38:36 -300.949077 0.000000 BFGS: 9961 16:38:36 -300.949077 0.000000 BFGS: 9962 16:38:36 -300.949077 0.000000 BFGS: 9963 16:38:36 -300.949077 0.000000 BFGS: 9964 16:38:36 -300.949077 0.000000 BFGS: 9965 16:38:36 -300.949077 0.000000 BFGS: 9966 16:38:36 -300.949077 0.000000 BFGS: 9967 16:38:37 -300.949077 0.000000 BFGS: 9968 16:38:37 -300.949077 0.000000 BFGS: 9969 16:38:37 -300.949077 0.000000 BFGS: 9970 16:38:37 -300.949077 0.000000 BFGS: 9971 16:38:37 -300.949077 0.000000 BFGS: 9972 16:38:37 -300.949077 0.000000 BFGS: 9973 16:38:37 -300.949077 0.000000 BFGS: 9974 16:38:37 -300.949077 0.000000 BFGS: 9975 16:38:38 -300.949077 0.000000 BFGS: 9976 16:38:38 -300.949077 0.000000 BFGS: 9977 16:38:38 -300.949077 0.000000 BFGS: 9978 16:38:38 -300.949077 0.000000 BFGS: 9979 16:38:38 -300.949077 0.000000 BFGS: 9980 16:38:38 -300.949077 0.000000 BFGS: 9981 16:38:38 -300.949077 0.000000 BFGS: 9982 16:38:38 -300.949077 0.000000 BFGS: 9983 16:38:39 -300.949077 0.000000 BFGS: 9984 16:38:39 -300.949077 0.000000 BFGS: 9985 16:38:39 -300.949077 0.000000 BFGS: 9986 16:38:39 -300.949077 0.000000 BFGS: 9987 16:38:39 -300.949077 0.000000 BFGS: 9988 16:38:39 -300.949077 0.000000 BFGS: 9989 16:38:39 -300.949077 0.000000 BFGS: 9990 16:38:39 -300.949077 0.000000 BFGS: 9991 16:38:40 -300.949077 0.000000 BFGS: 9992 16:38:40 -300.949077 0.000000 BFGS: 9993 16:38:40 -300.949077 0.000000 BFGS: 9994 16:38:40 -300.949077 0.000000 BFGS: 9995 16:38:40 -300.949077 0.000000 BFGS: 9996 16:38:40 -300.949077 0.000000 BFGS: 9997 16:38:40 -300.949077 0.000000 BFGS: 9998 16:38:40 -300.949077 0.000000 BFGS: 9999 16:38:41 -300.949077 0.000000 BFGS: 10000 16:38:41 -300.949077 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6987805704995687e-08 eV/Angstrom Maximum stress component: 7.954483974179936e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[1.01933960e-29 1.96437703e-29 2.50000708e-01] [6.66666667e-01 3.33333333e-01 5.83334042e-01] [3.33333333e-01 6.66666667e-01 9.16667375e-01] [1.00000000e+00 1.00000000e+00 7.49999292e-01] [6.66666667e-01 3.33333333e-01 8.33326249e-02] [3.33333333e-01 6.66666667e-01 4.16665958e-01] [6.66666667e-01 8.33333330e-01 8.33326255e-02] [1.66666670e-01 8.33333337e-01 8.33326255e-02] [1.66666663e-01 3.33333333e-01 8.33326255e-02] [3.33333333e-01 1.66666664e-01 4.16665959e-01] [8.33333336e-01 1.66666670e-01 4.16665959e-01] [8.33333330e-01 6.66666667e-01 4.16665959e-01] [6.87221596e-11 4.99999997e-01 7.49999292e-01] [5.00000003e-01 5.00000003e-01 7.49999292e-01] [4.99999997e-01 1.00000000e+00 7.49999292e-01] [3.33333333e-01 1.66666670e-01 9.16667375e-01] [8.33333330e-01 1.66666663e-01 9.16667375e-01] [8.33333337e-01 6.66666667e-01 9.16667375e-01] [1.00000000e+00 5.00000003e-01 2.50000708e-01] [4.99999997e-01 4.99999997e-01 2.50000708e-01] [5.00000003e-01 6.87236931e-11 2.50000708e-01] [6.66666667e-01 8.33333336e-01 5.83334041e-01] [1.66666664e-01 8.33333330e-01 5.83334041e-01] [1.66666670e-01 3.33333333e-01 5.83334041e-01]] cellpar = Cell([[21.631996437759202, 6.69249779911266e-12, 1.4818859725196e-15], [-10.815998218885357, 18.7338584496706, -3.2397982221153043e-15], [9.00091758360451e-16, 9.04023706383755e-15, 13.246833079120243]]) forces = [[-8.94309867e-25 -8.98216558e-24 -1.31617398e-08] [-1.28137461e-22 2.11409436e-22 -1.31617398e-08] [-8.86543562e-25 -8.98889139e-24 -1.31617398e-08] [ 1.28137461e-22 -2.11409436e-22 1.31617398e-08] [ 8.94309867e-25 8.98216558e-24 1.31617398e-08] [ 1.28129694e-22 -2.11402710e-22 1.31617398e-08] [ 3.09855313e-09 -8.66949100e-10 -1.69878057e-08] [-7.98476619e-10 3.11690027e-09 -1.69878057e-08] [-2.30007651e-09 -2.24995117e-09 -1.69878057e-08] [ 3.09855313e-09 -8.66949100e-10 -1.69878057e-08] [-7.98476619e-10 3.11690027e-09 -1.69878057e-08] [-2.30007651e-09 -2.24995117e-09 -1.69878057e-08] [ 3.09855313e-09 -8.66949100e-10 -1.69878057e-08] [-7.98476619e-10 3.11690027e-09 -1.69878057e-08] [-2.30007651e-09 -2.24995117e-09 -1.69878057e-08] [-3.09855313e-09 8.66949100e-10 1.69878057e-08] [ 7.98476619e-10 -3.11690027e-09 1.69878057e-08] [ 2.30007651e-09 2.24995117e-09 1.69878057e-08] [-3.09855313e-09 8.66949100e-10 1.69878057e-08] [ 7.98476619e-10 -3.11690027e-09 1.69878057e-08] [ 2.30007651e-09 2.24995117e-09 1.69878057e-08] [-3.09855313e-09 8.66949100e-10 1.69878057e-08] [ 7.98476619e-10 -3.11690027e-09 1.69878057e-08] [ 2.30007651e-09 2.24995117e-09 1.69878057e-08]] stress = [-7.95448397e-11 -7.95448397e-11 5.92193999e-11 8.91680365e-26 1.06635394e-26 3.60333710e-25] energy per atom = -12.539544865553273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.