element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:45:26 -500.582423 9.299499 BFGS: 1 15:45:26 -502.336921 9.295791 BFGS: 2 15:45:27 -504.026678 9.287389 BFGS: 3 15:45:27 -505.666765 9.275550 BFGS: 4 15:45:28 -507.266588 9.261132 BFGS: 5 15:45:28 -508.832577 9.244762 BFGS: 6 15:45:29 -510.369445 9.226916 BFGS: 7 15:45:30 -511.880831 9.207963 BFGS: 8 15:45:30 -513.369664 9.188188 BFGS: 9 15:45:30 -514.838376 9.167810 BFGS: 10 15:45:31 -516.289039 9.147001 BFGS: 11 15:45:32 -517.723451 9.125891 BFGS: 12 15:45:33 -519.143190 9.104581 BFGS: 13 15:45:33 -520.549654 9.083145 BFGS: 14 15:45:34 -521.944090 9.061641 BFGS: 15 15:45:34 -523.327608 9.040107 BFGS: 16 15:45:35 -524.701203 9.018570 BFGS: 17 15:45:35 -526.065762 8.997046 BFGS: 18 15:45:36 -527.422079 8.975539 BFGS: 19 15:45:37 -528.770861 8.954051 BFGS: 20 15:45:38 -530.112736 8.932573 BFGS: 21 15:45:38 -531.448261 8.911094 BFGS: 22 15:45:39 -532.777931 8.889598 BFGS: 23 15:45:40 -534.102180 8.868065 BFGS: 24 15:45:40 -535.421390 8.846476 BFGS: 25 15:45:41 -536.735895 8.824805 BFGS: 26 15:45:42 -538.046049 8.805270 BFGS: 27 15:45:42 -539.352356 8.783387 BFGS: 28 15:45:43 -540.654709 8.761337 BFGS: 29 15:45:43 -541.953291 8.739098 BFGS: 30 15:45:44 -543.248250 8.716644 BFGS: 31 15:45:45 -544.539701 8.693943 BFGS: 32 15:45:46 -545.827736 8.670965 BFGS: 33 15:45:46 -547.112502 8.650800 BFGS: 34 15:45:47 -548.393312 8.626956 BFGS: 35 15:45:48 -549.670931 8.603038 BFGS: 36 15:45:49 -550.945250 8.578672 BFGS: 37 15:45:49 -552.216271 8.553866 BFGS: 38 15:45:50 -553.483964 8.528591 BFGS: 39 15:45:51 -554.748277 8.502816 BFGS: 40 15:45:52 -556.009145 8.476507 BFGS: 41 15:45:53 -557.266488 8.449629 BFGS: 42 15:45:53 -558.520210 8.422149 BFGS: 43 15:45:54 -559.770204 8.394031 BFGS: 44 15:45:54 -561.016351 8.365240 BFGS: 45 15:45:55 -562.258521 8.335739 BFGS: 46 15:45:55 -563.496574 8.305493 BFGS: 47 15:45:56 -564.730361 8.274466 BFGS: 48 15:45:57 -565.959794 8.245363 BFGS: 49 15:45:58 -567.184158 8.212951 BFGS: 50 15:45:58 -568.403668 8.179312 BFGS: 51 15:45:59 -569.618272 8.144841 BFGS: 52 15:45:59 -570.827751 8.109397 BFGS: 53 15:46:00 -572.031920 8.072961 BFGS: 54 15:46:00 -573.230584 8.035497 BFGS: 55 15:46:01 -574.423547 7.996971 BFGS: 56 15:46:01 -575.610608 7.957348 BFGS: 57 15:46:01 -576.791565 7.916597 BFGS: 58 15:46:01 -577.966213 7.874685 BFGS: 59 15:46:02 -579.134346 7.831581 BFGS: 60 15:46:02 -580.295754 7.787253 BFGS: 61 15:46:02 -581.450357 7.741696 BFGS: 62 15:46:02 -582.598268 7.695042 BFGS: 63 15:46:02 -583.739209 7.646969 BFGS: 64 15:46:02 -584.872526 7.597396 BFGS: 65 15:46:03 -585.998058 7.546468 BFGS: 66 15:46:03 -587.115592 7.494140 BFGS: 67 15:46:03 -588.224914 7.440389 BFGS: 68 15:46:03 -589.325809 7.385189 BFGS: 69 15:46:03 -590.418359 7.331455 BFGS: 70 15:46:04 -591.502872 7.273285 BFGS: 71 15:46:04 -592.578277 7.213478 BFGS: 72 15:46:05 -593.644392 7.152250 BFGS: 73 15:46:05 -594.700967 7.089401 BFGS: 74 15:46:05 -595.747918 7.030197 BFGS: 75 15:46:05 -596.784290 6.964790 BFGS: 76 15:46:06 -597.810805 6.897123 BFGS: 77 15:46:06 -598.826926 6.827907 BFGS: 78 15:46:06 -599.832883 6.758643 BFGS: 79 15:46:07 -600.828603 6.685831 BFGS: 80 15:46:07 -601.813427 6.615265 BFGS: 81 15:46:07 -602.786609 6.539881 BFGS: 82 15:46:07 -603.748060 6.463611 BFGS: 83 15:46:07 -604.698205 6.383351 BFGS: 84 15:46:08 -605.636663 6.304854 BFGS: 85 15:46:08 -606.562778 6.220728 BFGS: 86 15:46:08 -607.477149 6.136944 BFGS: 87 15:46:08 -608.379227 6.049219 BFGS: 88 15:46:09 -609.268457 5.960946 BFGS: 89 15:46:09 -610.144720 5.869179 BFGS: 90 15:46:09 -611.008131 5.778471 BFGS: 91 15:46:09 -611.858552 5.687303 BFGS: 92 15:46:09 -612.695627 5.591740 BFGS: 93 15:46:09 -613.518542 5.492940 BFGS: 94 15:46:10 -614.327575 5.391946 BFGS: 95 15:46:10 -615.122007 5.288529 BFGS: 96 15:46:10 -615.901751 5.183196 BFGS: 97 15:46:10 -616.666616 5.076850 BFGS: 98 15:46:10 -617.416790 4.967625 BFGS: 99 15:46:10 -618.152684 4.856152 BFGS: 100 15:46:10 -618.873717 4.742171 BFGS: 101 15:46:11 -619.580134 4.626904 BFGS: 102 15:46:11 -620.271431 4.508021 BFGS: 103 15:46:11 -620.948552 4.389437 BFGS: 104 15:46:11 -621.611969 4.272738 BFGS: 105 15:46:11 -622.261073 4.154904 BFGS: 106 15:46:11 -622.897348 4.033796 BFGS: 107 15:46:11 -623.520984 3.911622 BFGS: 108 15:46:11 -624.133593 3.792479 BFGS: 109 15:46:11 -624.737336 3.674186 BFGS: 110 15:46:11 -625.334317 3.551215 BFGS: 111 15:46:12 -625.926669 3.429014 BFGS: 112 15:46:12 -626.517312 3.307955 BFGS: 113 15:46:12 -627.109294 3.188433 BFGS: 114 15:46:12 -627.705464 3.074533 BFGS: 115 15:46:12 -628.306912 2.958869 BFGS: 116 15:46:12 -628.912198 2.845330 BFGS: 117 15:46:12 -629.527659 2.733091 BFGS: 118 15:46:12 -630.161716 2.624857 BFGS: 119 15:46:12 -630.825534 2.520959 BFGS: 120 15:46:12 -631.533822 2.429485 BFGS: 121 15:46:12 -632.306374 2.342284 BFGS: 122 15:46:12 -633.172916 2.281160 BFGS: 123 15:46:12 -634.170076 2.223633 BFGS: 124 15:46:13 -635.355833 2.227525 BFGS: 125 15:46:13 -636.788157 2.280165 BFGS: 126 15:46:13 -638.569166 2.681312 BFGS: 127 15:46:13 -640.759066 2.774269 BFGS: 128 15:46:13 -642.899094 2.968010 BFGS: 129 15:46:13 -645.354456 3.292150 BFGS: 130 15:46:13 -648.527884 3.749963 BFGS: 131 15:46:13 -652.452608 4.221707 BFGS: 132 15:46:13 -655.554271 4.925383 BFGS: 133 15:46:13 -660.504895 5.316472 BFGS: 134 15:46:13 -666.044206 5.548856 BFGS: 135 15:46:13 -671.871814 5.955121 BFGS: 136 15:46:13 -677.911358 6.415809 BFGS: 137 15:46:13 -683.407915 6.812507 BFGS: 138 15:46:14 -688.284352 7.161818 BFGS: 139 15:46:14 -692.480499 7.392762 BFGS: 140 15:46:14 -695.974135 7.499973 BFGS: 141 15:46:14 -698.841857 7.493525 BFGS: 142 15:46:14 -701.225015 7.411093 BFGS: 143 15:46:14 -703.264395 7.283779 BFGS: 144 15:46:15 -705.065071 7.134468 BFGS: 145 15:46:15 -706.693887 7.080219 BFGS: 146 15:46:15 -708.196841 7.149057 BFGS: 147 15:46:15 -709.600595 7.201269 BFGS: 148 15:46:15 -710.928491 7.245118 BFGS: 149 15:46:17 -712.188291 7.271409 BFGS: 150 15:46:17 -713.399605 7.289741 BFGS: 151 15:46:17 -714.557117 7.300446 BFGS: 152 15:46:18 -715.686335 7.304670 BFGS: 153 15:46:18 -716.772539 7.299583 BFGS: 154 15:46:18 -717.831141 7.289430 BFGS: 155 15:46:19 -718.857046 7.272208 BFGS: 156 15:46:19 -719.856236 7.250630 BFGS: 157 15:46:19 -720.829649 7.227919 BFGS: 158 15:46:19 -721.779559 7.198730 BFGS: 159 15:46:20 -722.708016 7.165310 BFGS: 160 15:46:20 -723.615937 7.132176 BFGS: 161 15:46:20 -724.504420 7.093025 BFGS: 162 15:46:20 -725.374185 7.052530 BFGS: 163 15:46:20 -726.227200 7.008693 BFGS: 164 15:46:20 -727.063320 6.962346 BFGS: 165 15:46:20 -727.884571 6.917561 BFGS: 166 15:46:20 -728.690939 6.870876 BFGS: 167 15:46:20 -729.483869 6.820845 BFGS: 168 15:46:20 -730.263205 6.768818 BFGS: 169 15:46:20 -731.031261 6.719211 BFGS: 170 15:46:20 -731.786744 6.669264 BFGS: 171 15:46:20 -732.533624 6.623436 BFGS: 172 15:46:20 -733.269793 6.569103 BFGS: 173 15:46:21 -733.999858 6.518449 BFGS: 174 15:46:21 -734.721033 6.467082 BFGS: 175 15:46:21 -735.440350 6.424964 BFGS: 176 15:46:21 -736.154993 6.374834 BFGS: 177 15:46:21 -736.870931 6.329693 BFGS: 178 15:46:22 -737.588715 6.285959 BFGS: 179 15:46:22 -738.300130 6.236533 BFGS: 180 15:46:22 -739.032569 6.196435 BFGS: 181 15:46:22 -739.694092 6.141261 BFGS: 182 15:46:22 -740.319030 6.062807 BFGS: 183 15:46:23 -740.942458 5.993640 BFGS: 184 15:46:23 -741.553870 5.916961 BFGS: 185 15:46:24 -742.157763 5.840280 BFGS: 186 15:46:24 -742.752583 5.763090 BFGS: 187 15:46:24 -743.339059 5.684903 BFGS: 188 15:46:24 -743.917638 5.605520 BFGS: 189 15:46:24 -744.489339 5.527054 BFGS: 190 15:46:24 -745.052781 5.446462 BFGS: 191 15:46:24 -745.610319 5.370274 BFGS: 192 15:46:24 -746.159852 5.288912 BFGS: 193 15:46:24 -746.705169 5.209310 BFGS: 194 15:46:24 -747.244633 5.128480 BFGS: 195 15:46:25 -747.779405 5.048898 BFGS: 196 15:46:25 -748.309405 4.968661 BFGS: 197 15:46:25 -748.835532 4.889467 BFGS: 198 15:46:25 -749.357968 4.810007 BFGS: 199 15:46:25 -749.877481 4.731505 BFGS: 200 15:46:25 -750.394486 4.654925 BFGS: 201 15:46:25 -750.907843 4.577031 BFGS: 202 15:46:25 -751.421411 4.499735 BFGS: 203 15:46:25 -751.934606 4.423328 BFGS: 204 15:46:25 -752.448394 4.351262 BFGS: 205 15:46:25 -752.961473 4.276013 BFGS: 206 15:46:25 -753.477768 4.201576 BFGS: 207 15:46:25 -753.999002 4.128580 BFGS: 208 15:46:25 -754.530559 4.060344 BFGS: 209 15:46:25 -755.126228 3.996603 BFGS: 210 15:46:26 -755.622023 4.024413 BFGS: 211 15:46:26 -756.099093 4.120353 BFGS: 212 15:46:26 -756.576308 4.224648 BFGS: 213 15:46:26 -757.052283 4.329485 BFGS: 214 15:46:26 -757.529725 4.442721 BFGS: 215 15:46:26 -758.007257 4.558790 BFGS: 216 15:46:26 -758.486989 4.683140 BFGS: 217 15:46:26 -758.968721 4.812198 BFGS: 218 15:46:26 -759.447151 4.942280 BFGS: 219 15:46:26 -759.935271 5.086400 BFGS: 220 15:46:26 -760.427700 5.241114 BFGS: 221 15:46:26 -760.925980 5.403669 BFGS: 222 15:46:26 -761.429140 5.577234 BFGS: 223 15:46:26 -761.942423 5.764423 BFGS: 224 15:46:27 -762.461986 5.961451 BFGS: 225 15:46:27 -762.993966 6.168457 BFGS: 226 15:46:27 -763.537487 6.397566 BFGS: 227 15:46:27 -764.101890 6.642056 BFGS: 228 15:46:27 -764.650772 6.892793 BFGS: 229 15:46:27 -765.233734 7.179861 BFGS: 230 15:46:27 -765.757271 7.438135 BFGS: 231 15:46:27 -766.445459 7.884206 BFGS: 232 15:46:27 -766.955257 8.138275 BFGS: 233 15:46:27 -767.719606 8.675025 BFGS: 234 15:46:27 -768.468789 9.143192 BFGS: 235 15:46:27 -768.980378 9.412875 BFGS: 236 15:46:28 -769.587822 9.769570 BFGS: 237 15:46:28 -770.084506 10.048475 BFGS: 238 15:46:28 -770.650313 10.345542 BFGS: 239 15:46:28 -771.199519 10.651301 BFGS: 240 15:46:28 -771.735071 10.945389 BFGS: 241 15:46:28 -772.251269 11.222621 BFGS: 242 15:46:28 -772.752544 11.491278 BFGS: 243 15:46:28 -773.237147 11.747133 BFGS: 244 15:46:28 -773.711798 11.999700 BFGS: 245 15:46:28 -774.174974 12.243565 BFGS: 246 15:46:28 -774.634609 12.489134 BFGS: 247 15:46:29 -775.088666 12.729843 BFGS: 248 15:46:29 -775.543740 12.975845 BFGS: 249 15:46:29 -775.994467 13.217421 BFGS: 250 15:46:29 -776.449489 13.465514 BFGS: 251 15:46:29 -776.905153 13.712184 BFGS: 252 15:46:29 -777.367249 13.965023 BFGS: 253 15:46:29 -777.834121 14.219312 BFGS: 254 15:46:29 -778.311499 14.480933 BFGS: 255 15:46:29 -778.799484 14.745051 BFGS: 256 15:46:30 -779.315303 15.020848 BFGS: 257 15:46:30 -779.870486 15.310822 BFGS: 258 15:46:30 -780.516013 15.630041 BFGS: 259 15:46:30 -781.315565 16.002862 BFGS: 260 15:46:30 -782.628066 16.283776 BFGS: 261 15:46:30 -783.786333 16.653440 BFGS: 262 15:46:30 -784.942295 16.974192 BFGS: 263 15:46:30 -786.082953 17.246080 BFGS: 264 15:46:30 -787.195741 17.454037 BFGS: 265 15:46:30 -788.276768 17.603669 BFGS: 266 15:46:30 -789.359123 17.696922 BFGS: 267 15:46:30 -790.549684 17.755852 BFGS: 268 15:46:30 -791.988222 17.758028 BFGS: 269 15:46:30 -793.920914 17.654359 BFGS: 270 15:46:30 -796.741781 17.302556 BFGS: 271 15:46:30 -799.767318 16.760042 BFGS: 272 15:46:30 -803.063030 16.049941 BFGS: 273 15:46:31 -806.638687 15.211727 BFGS: 274 15:46:31 -810.459748 14.261726 BFGS: 275 15:46:31 -814.480193 13.230820 BFGS: 276 15:46:31 -818.626158 12.151700 BFGS: 277 15:46:31 -822.820555 11.032591 BFGS: 278 15:46:31 -826.988217 9.907502 BFGS: 279 15:46:31 -831.064775 8.802609 BFGS: 280 15:46:31 -834.998877 8.590520 BFGS: 281 15:46:31 -838.759583 8.410715 BFGS: 282 15:46:31 -842.333296 8.272360 BFGS: 283 15:46:31 -845.725556 8.178705 BFGS: 284 15:46:31 -848.951584 8.122022 BFGS: 285 15:46:31 -852.044491 8.077611 BFGS: 286 15:46:31 -855.033289 8.045637 BFGS: 287 15:46:31 -857.939407 8.523498 BFGS: 288 15:46:31 -860.764869 8.977175 BFGS: 289 15:46:31 -863.492454 9.395232 BFGS: 290 15:46:32 -866.098155 9.775889 BFGS: 291 15:46:32 -868.595668 10.112035 BFGS: 292 15:46:32 -871.012304 10.427364 BFGS: 293 15:46:32 -873.364247 10.726686 BFGS: 294 15:46:32 -875.665304 11.028220 BFGS: 295 15:46:32 -878.074133 11.397571 BFGS: 296 15:46:32 -880.396451 11.719914 BFGS: 297 15:46:32 -882.711324 13.723494 BFGS: 298 15:46:32 -885.061977 15.306682 BFGS: 299 15:46:32 -887.422997 16.094791 BFGS: 300 15:46:32 -889.719847 15.790952 BFGS: 301 15:46:32 -891.806221 13.624904 BFGS: 302 15:46:32 -893.379296 11.163592 BFGS: 303 15:46:32 -894.146062 10.905257 BFGS: 304 15:46:32 -894.648143 10.820441 BFGS: 305 15:46:32 -895.049618 10.800281 BFGS: 306 15:46:32 -895.676149 10.785582 BFGS: 307 15:46:33 -896.420670 10.762458 BFGS: 308 15:46:33 -897.314662 10.688265 BFGS: 309 15:46:33 -898.340770 10.530930 BFGS: 310 15:46:33 -899.440763 10.280452 BFGS: 311 15:46:33 -900.598942 9.931860 BFGS: 312 15:46:33 -901.731086 9.495821 BFGS: 313 15:46:33 -902.761529 8.969189 BFGS: 314 15:46:33 -903.677491 8.333603 BFGS: 315 15:46:33 -904.191636 8.095238 BFGS: 316 15:46:33 -904.576493 8.080558 BFGS: 317 15:46:33 -904.878380 8.109444 BFGS: 318 15:46:33 -905.170027 8.141972 BFGS: 319 15:46:33 -905.391248 8.121124 BFGS: 320 15:46:34 -905.502287 8.121761 BFGS: 321 15:46:34 -905.566979 8.118516 BFGS: 322 15:46:34 -905.599657 8.146851 BFGS: 323 15:46:34 -905.619476 8.149675 BFGS: 324 15:46:34 -905.632879 8.159033 BFGS: 325 15:46:34 -905.642081 8.161349 BFGS: 326 15:46:34 -905.646607 8.151321 BFGS: 327 15:46:34 -905.649034 8.150787 BFGS: 328 15:46:34 -905.650585 8.146699 BFGS: 329 15:46:34 -905.652111 8.149407 BFGS: 330 15:46:35 -905.653214 8.154208 BFGS: 331 15:46:35 -905.653829 8.161352 BFGS: 332 15:46:35 -905.654106 8.165774 BFGS: 333 15:46:35 -905.654232 8.169413 BFGS: 334 15:46:35 -905.654279 8.170767 BFGS: 335 15:46:35 -905.654319 8.172733 BFGS: 336 15:46:35 -905.654338 8.173183 BFGS: 337 15:46:35 -905.654492 8.175621 BFGS: 338 15:46:35 -905.654791 8.178271 BFGS: 339 15:46:35 -905.655709 8.183437 BFGS: 340 15:46:35 -905.657955 8.190594 BFGS: 341 15:46:35 -905.664068 8.202058 BFGS: 342 15:46:35 -905.679750 8.217577 BFGS: 343 15:46:35 -905.721208 8.237001 BFGS: 344 15:46:35 -905.828416 8.251146 BFGS: 345 15:46:35 -906.106383 8.229530 BFGS: 346 15:46:35 -906.604729 8.148905 BFGS: 347 15:46:35 -907.199011 8.051181 BFGS: 348 15:46:35 -907.878529 7.957335 BFGS: 349 15:46:36 -908.616825 7.862220 BFGS: 350 15:46:36 -909.395132 7.766280 BFGS: 351 15:46:36 -910.201385 7.670273 BFGS: 352 15:46:36 -911.027710 7.573627 BFGS: 353 15:46:36 -911.868046 7.479583 BFGS: 354 15:46:36 -912.716068 7.383641 BFGS: 355 15:46:36 -913.573856 7.285160 BFGS: 356 15:46:36 -914.430379 7.184238 BFGS: 357 15:46:36 -915.287768 7.080315 BFGS: 358 15:46:36 -916.140319 6.973545 BFGS: 359 15:46:36 -916.989486 6.864692 BFGS: 360 15:46:36 -917.830708 6.753269 BFGS: 361 15:46:36 -918.664025 6.639339 BFGS: 362 15:46:36 -919.486853 6.522738 BFGS: 363 15:46:36 -920.298799 6.403407 BFGS: 364 15:46:37 -921.098185 6.281261 BFGS: 365 15:46:37 -921.884518 6.156216 BFGS: 366 15:46:37 -922.656623 6.029999 BFGS: 367 15:46:37 -923.411781 5.898258 BFGS: 368 15:46:37 -924.154055 5.764257 BFGS: 369 15:46:37 -924.878981 5.626654 BFGS: 370 15:46:37 -925.587946 5.485772 BFGS: 371 15:46:37 -926.279270 5.348828 BFGS: 372 15:46:38 -926.951890 5.202651 BFGS: 373 15:46:38 -927.606109 5.050399 BFGS: 374 15:46:38 -928.241309 4.893816 BFGS: 375 15:46:38 -928.856300 4.732939 BFGS: 376 15:46:38 -929.450040 4.567008 BFGS: 377 15:46:38 -930.021466 4.396009 BFGS: 378 15:46:38 -930.569736 4.219256 BFGS: 379 15:46:38 -931.093506 4.036603 BFGS: 380 15:46:38 -931.592019 3.847428 BFGS: 381 15:46:39 -932.063738 3.651553 BFGS: 382 15:46:39 -932.508262 3.450461 BFGS: 383 15:46:39 -932.923507 3.239397 BFGS: 384 15:46:39 -933.310363 3.023245 BFGS: 385 15:46:40 -933.665766 2.801850 BFGS: 386 15:46:40 -933.991483 2.572095 BFGS: 387 15:46:40 -934.284270 2.331093 BFGS: 388 15:46:40 -934.546516 2.083202 BFGS: 389 15:46:40 -934.774926 1.827994 BFGS: 390 15:46:40 -934.972501 1.565394 BFGS: 391 15:46:41 -935.134453 1.297428 BFGS: 392 15:46:41 -935.266780 1.200782 BFGS: 393 15:46:41 -935.361188 1.320426 BFGS: 394 15:46:41 -935.427324 1.528399 BFGS: 395 15:46:41 -935.458054 1.621961 BFGS: 396 15:46:41 -935.465348 1.749883 BFGS: 397 15:46:41 -935.467999 1.752103 BFGS: 398 15:46:41 -935.471398 1.747028 BFGS: 399 15:46:41 -935.474029 1.751125 BFGS: 400 15:46:41 -935.483804 1.740707 BFGS: 401 15:46:41 -935.517827 1.835231 BFGS: 402 15:46:41 -935.566286 2.406450 BFGS: 403 15:46:41 -935.620372 2.709687 BFGS: 404 15:46:42 -935.679165 2.870077 BFGS: 405 15:46:42 -935.740503 2.914247 BFGS: 406 15:46:42 -935.802669 2.877570 BFGS: 407 15:46:42 -935.863706 2.776685 BFGS: 408 15:46:42 -935.922519 2.626004 BFGS: 409 15:46:42 -935.977717 2.433865 BFGS: 410 15:46:42 -936.028554 2.214289 BFGS: 411 15:46:42 -936.074141 1.967861 BFGS: 412 15:46:42 -936.114109 1.705618 BFGS: 413 15:46:42 -936.147937 1.427489 BFGS: 414 15:46:42 -936.175543 1.141612 BFGS: 415 15:46:42 -936.196607 0.846730 BFGS: 416 15:46:42 -936.211146 0.548967 BFGS: 417 15:46:42 -936.218971 0.237167 BFGS: 418 15:46:42 -936.220648 0.044529 BFGS: 419 15:46:42 -936.220781 0.020884 BFGS: 420 15:46:42 -936.220823 0.020858 BFGS: 421 15:46:43 -936.220838 0.014574 BFGS: 422 15:46:43 -936.220846 0.007492 BFGS: 423 15:46:43 -936.220847 0.003021 BFGS: 424 15:46:43 -936.220847 0.000912 BFGS: 425 15:46:43 -936.220847 0.000282 BFGS: 426 15:46:43 -936.220847 0.000065 BFGS: 427 15:46:43 -936.220847 0.000016 BFGS: 428 15:46:43 -936.220847 0.000002 BFGS: 429 15:46:43 -936.220847 0.000001 BFGS: 430 15:46:43 -936.220847 0.000000 BFGS: 431 15:46:43 -936.220847 0.000000 BFGS: 432 15:46:43 -936.220847 0.000000 BFGS: 433 15:46:43 -936.220847 0.000000 Minimization converged after 433 steps. Maximum force component: 6.1315890146002635e-09 eV/Angstrom Maximum stress component: 2.3762217279452683e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 4.32701894e-01] [2.38307490e-32 0.00000000e+00 9.32701894e-01] [8.84011705e-33 6.94143544e-33 5.67298106e-01] [3.43296237e-33 1.51534538e-32 6.72981056e-02] [3.33333333e-01 6.66666667e-01 3.15209810e-01] [6.66666667e-01 3.33333333e-01 8.15209810e-01] [6.66666667e-01 3.33333333e-01 6.84790190e-01] [3.33333333e-01 6.66666667e-01 1.84790190e-01] [4.79031110e-01 9.58062221e-01 2.50000000e-01] [4.19377790e-02 5.20968890e-01 2.50000000e-01] [4.79031110e-01 5.20968890e-01 2.50000000e-01] [5.20968890e-01 4.19377790e-02 7.50000000e-01] [9.58062221e-01 4.79031110e-01 7.50000000e-01] [5.20968890e-01 4.79031110e-01 7.50000000e-01] [7.63107154e-01 5.26214308e-01 2.50000000e-01] [4.73785692e-01 2.36892846e-01 2.50000000e-01] [7.63107154e-01 2.36892846e-01 2.50000000e-01] [2.36892846e-01 4.73785692e-01 7.50000000e-01] [5.26214308e-01 7.63107154e-01 7.50000000e-01] [2.36892846e-01 7.63107154e-01 7.50000000e-01] [5.36453819e-01 7.29076372e-02 6.15512477e-01] [9.27092363e-01 4.63546181e-01 6.15512477e-01] [5.36453819e-01 4.63546181e-01 6.15512477e-01] [4.63546181e-01 9.27092363e-01 1.15512477e-01] [7.29076372e-02 5.36453819e-01 1.15512477e-01] [4.63546181e-01 5.36453819e-01 1.15512477e-01] [7.29076372e-02 5.36453819e-01 3.84487523e-01] [4.63546181e-01 9.27092363e-01 3.84487523e-01] [4.63546181e-01 5.36453819e-01 3.84487523e-01] [9.27092363e-01 4.63546181e-01 8.84487523e-01] [5.36453819e-01 7.29076372e-02 8.84487523e-01] [5.36453819e-01 4.63546181e-01 8.84487523e-01] [9.07688664e-01 8.15377329e-01 1.82092812e-01] [1.84622671e-01 9.23113357e-02 1.82092812e-01] [9.07688664e-01 9.23113357e-02 1.82092812e-01] [9.23113357e-02 1.84622671e-01 6.82092812e-01] [8.15377329e-01 9.07688664e-01 6.82092812e-01] [9.23113357e-02 9.07688664e-01 6.82092812e-01] [8.15377329e-01 9.07688664e-01 8.17907188e-01] [9.23113357e-02 1.84622671e-01 8.17907188e-01] [9.23113357e-02 9.07688664e-01 8.17907188e-01] [1.84622671e-01 9.23113357e-02 3.17907188e-01] [9.07688664e-01 8.15377329e-01 3.17907188e-01] [9.07688664e-01 9.23113357e-02 3.17907188e-01] [2.66620428e-01 6.55435753e-04 6.69236697e-02] [9.99344564e-01 2.65964992e-01 6.69236697e-02] [7.34035008e-01 7.33379572e-01 6.69236697e-02] [7.33379572e-01 9.99344564e-01 5.66923670e-01] [6.55435753e-04 7.34035008e-01 5.66923670e-01] [2.65964992e-01 2.66620428e-01 5.66923670e-01] [6.55435753e-04 2.66620428e-01 9.33076330e-01] [2.65964992e-01 9.99344564e-01 9.33076330e-01] [7.33379572e-01 7.34035008e-01 9.33076330e-01] [9.99344564e-01 7.33379572e-01 4.33076330e-01] [7.34035008e-01 6.55435753e-04 4.33076330e-01] [2.66620428e-01 2.65964992e-01 4.33076330e-01] [7.33379572e-01 9.99344564e-01 9.33076330e-01] [6.55435753e-04 7.34035008e-01 9.33076330e-01] [2.65964992e-01 2.66620428e-01 9.33076330e-01] [2.66620428e-01 6.55435753e-04 4.33076330e-01] [9.99344564e-01 2.65964992e-01 4.33076330e-01] [7.34035008e-01 7.33379572e-01 4.33076330e-01] [9.99344564e-01 7.33379572e-01 6.69236697e-02] [7.34035008e-01 6.55435753e-04 6.69236697e-02] [2.66620428e-01 2.65964992e-01 6.69236697e-02] [6.55435753e-04 2.66620428e-01 5.66923670e-01] [2.65964992e-01 9.99344564e-01 5.66923670e-01] [7.33379572e-01 7.34035008e-01 5.66923670e-01]] cellpar = Cell([[7.991664380488402, 1.136973402744e-16, -2.7915156693800306e-36], [-3.995832190244201, 6.920984372022075, 1.9870058544187014e-35], [-2.7850647012560466e-35, -1.0624809487972965e-34, 15.829884173611708]]) forces = [[ 4.20287440e-29 -1.45591840e-29 -6.13158901e-09] [-9.24632368e-29 4.36775520e-29 -6.13158901e-09] [-4.20287440e-29 1.45591840e-29 6.13158901e-09] [ 9.24632368e-29 -4.36775520e-29 6.13158901e-09] [ 1.23270703e-45 4.70268332e-45 -7.00651925e-10] [ 1.23270703e-45 4.70268332e-45 -7.00651925e-10] [-1.23270703e-45 -4.70268332e-45 7.00651925e-10] [-1.23270703e-45 -4.70268332e-45 7.00651925e-10] [-9.56541060e-27 -4.29003181e-10 1.66501023e-29] [ 3.71527653e-10 2.14501591e-10 -8.32505117e-30] [-3.71527653e-10 2.14501591e-10 7.02348605e-46] [-4.20795100e-26 4.29003181e-10 1.14514545e-45] [-3.71527653e-10 -2.14501591e-10 -4.42796848e-46] [ 3.71527653e-10 -2.14501591e-10 -7.02348605e-46] [ 1.20575376e-27 -1.91418842e-11 5.36575564e-31] [ 1.65773580e-11 9.57094209e-12 -1.43086817e-30] [-1.65773580e-11 9.57094209e-12 -3.90236774e-31] [ 4.08150005e-28 1.91418842e-11 5.10957554e-47] [-1.65773580e-11 -9.57094209e-12 -1.97573499e-47] [ 1.65773580e-11 -9.57094209e-12 -3.13384055e-47] [ 1.09792903e-26 3.70655844e-10 -1.29702263e-09] [-3.20997377e-10 -1.85327922e-10 -1.29702263e-09] [ 3.20997377e-10 -1.85327922e-10 -1.29702263e-09] [ 6.65419583e-26 -3.70655844e-10 -1.29702263e-09] [ 3.20997377e-10 1.85327922e-10 -1.29702263e-09] [-3.20997377e-10 1.85327922e-10 -1.29702263e-09] [ 3.20997377e-10 1.85327922e-10 1.29702263e-09] [-1.09792903e-26 -3.70655844e-10 1.29702263e-09] [-3.20997377e-10 1.85327922e-10 1.29702263e-09] [-3.20997377e-10 -1.85327922e-10 1.29702263e-09] [-1.48431700e-26 3.70655844e-10 1.29702263e-09] [ 3.20997377e-10 -1.85327922e-10 1.29702263e-09] [ 3.56768278e-25 -1.30324988e-09 2.94197345e-12] [ 1.12864750e-09 6.51624938e-10 2.94197345e-12] [-1.12864750e-09 6.51624938e-10 2.94197345e-12] [-4.65755488e-26 1.30324988e-09 2.94197345e-12] [-1.12864750e-09 -6.51624938e-10 2.94197345e-12] [ 1.12864750e-09 -6.51624938e-10 2.94197345e-12] [-1.12864750e-09 -6.51624938e-10 -2.94197345e-12] [-2.53478437e-25 1.30324988e-09 -2.94197345e-12] [ 1.12864750e-09 -6.51624938e-10 -2.94197345e-12] [ 1.12864750e-09 6.51624938e-10 -2.94197345e-12] [-5.67142924e-26 -1.30324988e-09 -2.94197345e-12] [-1.12864750e-09 6.51624938e-10 -2.94197345e-12] [-1.23163621e-09 -2.01691142e-09 -3.60271472e-09] [ 2.36251463e-09 -5.81725378e-11 -3.60271472e-09] [-1.13087842e-09 2.07508395e-09 -3.60271472e-09] [ 1.23163621e-09 2.01691142e-09 -3.60271472e-09] [-2.36251463e-09 5.81725378e-11 -3.60271472e-09] [ 1.13087842e-09 -2.07508395e-09 -3.60271472e-09] [-1.13087842e-09 -2.07508395e-09 3.60271472e-09] [-1.23163621e-09 2.01691142e-09 3.60271472e-09] [ 2.36251463e-09 5.81725378e-11 3.60271472e-09] [ 1.13087842e-09 2.07508395e-09 3.60271472e-09] [ 1.23163621e-09 -2.01691142e-09 3.60271472e-09] [-2.36251463e-09 -5.81725378e-11 3.60271472e-09] [ 1.23163621e-09 2.01691142e-09 3.60271472e-09] [-2.36251463e-09 5.81725378e-11 3.60271472e-09] [ 1.13087842e-09 -2.07508395e-09 3.60271472e-09] [-1.23163621e-09 -2.01691142e-09 3.60271472e-09] [ 2.36251463e-09 -5.81725378e-11 3.60271472e-09] [-1.13087842e-09 2.07508395e-09 3.60271472e-09] [ 1.13087842e-09 2.07508395e-09 -3.60271472e-09] [ 1.23163621e-09 -2.01691142e-09 -3.60271472e-09] [-2.36251463e-09 -5.81725378e-11 -3.60271472e-09] [-1.13087842e-09 -2.07508395e-09 -3.60271472e-09] [-1.23163621e-09 2.01691142e-09 -3.60271472e-09] [ 2.36251463e-09 5.81725378e-11 -3.60271472e-09]] stress = [-2.37622173e-11 -2.37622173e-11 -1.95560970e-11 -1.34869845e-45 -2.07856785e-33 -2.84054403e-27] energy per atom = -13.767953633537397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0