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 11:27:04 -500.582423 9.299499 BFGS: 1 11:27:05 -502.336921 9.295791 BFGS: 2 11:27:05 -504.026678 9.287389 BFGS: 3 11:27:06 -505.666765 9.275550 BFGS: 4 11:27:07 -507.266588 9.261132 BFGS: 5 11:27:07 -508.832577 9.244762 BFGS: 6 11:27:08 -510.369445 9.226916 BFGS: 7 11:27:08 -511.880831 9.207963 BFGS: 8 11:27:09 -513.369664 9.188188 BFGS: 9 11:27:09 -514.838376 9.167810 BFGS: 10 11:27:10 -516.289039 9.147001 BFGS: 11 11:27:10 -517.723451 9.125891 BFGS: 12 11:27:11 -519.143190 9.104581 BFGS: 13 11:27:11 -520.549654 9.083145 BFGS: 14 11:27:12 -521.944090 9.061641 BFGS: 15 11:27:12 -523.327608 9.040107 BFGS: 16 11:27:12 -524.701203 9.018570 BFGS: 17 11:27:13 -526.065762 8.997046 BFGS: 18 11:27:13 -527.422079 8.975539 BFGS: 19 11:27:14 -528.770861 8.954051 BFGS: 20 11:27:14 -530.112736 8.932573 BFGS: 21 11:27:15 -531.448261 8.911094 BFGS: 22 11:27:15 -532.777931 8.889598 BFGS: 23 11:27:16 -534.102180 8.868065 BFGS: 24 11:27:16 -535.421390 8.846476 BFGS: 25 11:27:17 -536.735895 8.824805 BFGS: 26 11:27:17 -538.046049 8.805270 BFGS: 27 11:27:17 -539.352356 8.783387 BFGS: 28 11:27:18 -540.654709 8.761337 BFGS: 29 11:27:18 -541.953291 8.739098 BFGS: 30 11:27:19 -543.248250 8.716644 BFGS: 31 11:27:19 -544.539701 8.693943 BFGS: 32 11:27:20 -545.827736 8.670965 BFGS: 33 11:27:20 -547.112502 8.650800 BFGS: 34 11:27:21 -548.393312 8.626956 BFGS: 35 11:27:21 -549.670931 8.603038 BFGS: 36 11:27:22 -550.945250 8.578672 BFGS: 37 11:27:22 -552.216271 8.553866 BFGS: 38 11:27:23 -553.483964 8.528591 BFGS: 39 11:27:24 -554.748277 8.502816 BFGS: 40 11:27:24 -556.009145 8.476507 BFGS: 41 11:27:25 -557.266488 8.449629 BFGS: 42 11:27:25 -558.520210 8.422149 BFGS: 43 11:27:26 -559.770204 8.394031 BFGS: 44 11:27:26 -561.016351 8.365240 BFGS: 45 11:27:27 -562.258521 8.335739 BFGS: 46 11:27:27 -563.496574 8.305493 BFGS: 47 11:27:28 -564.730361 8.274466 BFGS: 48 11:27:29 -565.959794 8.245363 BFGS: 49 11:27:29 -567.184158 8.212951 BFGS: 50 11:27:30 -568.403668 8.179312 BFGS: 51 11:27:30 -569.618272 8.144841 BFGS: 52 11:27:31 -570.827751 8.109397 BFGS: 53 11:27:31 -572.031920 8.072961 BFGS: 54 11:27:32 -573.230584 8.035497 BFGS: 55 11:27:32 -574.423547 7.996971 BFGS: 56 11:27:33 -575.610608 7.957348 BFGS: 57 11:27:34 -576.791565 7.916597 BFGS: 58 11:27:34 -577.966213 7.874685 BFGS: 59 11:27:35 -579.134346 7.831581 BFGS: 60 11:27:35 -580.295754 7.787253 BFGS: 61 11:27:36 -581.450357 7.741696 BFGS: 62 11:27:36 -582.598268 7.695042 BFGS: 63 11:27:37 -583.739209 7.646969 BFGS: 64 11:27:37 -584.872526 7.597396 BFGS: 65 11:27:38 -585.998058 7.546468 BFGS: 66 11:27:39 -587.115592 7.494140 BFGS: 67 11:27:39 -588.224914 7.440389 BFGS: 68 11:27:40 -589.325809 7.385189 BFGS: 69 11:27:40 -590.418359 7.331455 BFGS: 70 11:27:41 -591.502872 7.273285 BFGS: 71 11:27:41 -592.578277 7.213478 BFGS: 72 11:27:42 -593.644392 7.152250 BFGS: 73 11:27:43 -594.700967 7.089401 BFGS: 74 11:27:43 -595.747918 7.030197 BFGS: 75 11:27:44 -596.784290 6.964790 BFGS: 76 11:27:44 -597.810805 6.897123 BFGS: 77 11:27:45 -598.826926 6.827907 BFGS: 78 11:27:45 -599.832883 6.758643 BFGS: 79 11:27:46 -600.828603 6.685831 BFGS: 80 11:27:46 -601.813427 6.615265 BFGS: 81 11:27:47 -602.786609 6.539881 BFGS: 82 11:27:48 -603.748060 6.463611 BFGS: 83 11:27:48 -604.698205 6.383351 BFGS: 84 11:27:49 -605.636663 6.304854 BFGS: 85 11:27:49 -606.562778 6.220728 BFGS: 86 11:27:50 -607.477149 6.136944 BFGS: 87 11:27:50 -608.379227 6.049219 BFGS: 88 11:27:51 -609.268457 5.960946 BFGS: 89 11:27:51 -610.144720 5.869179 BFGS: 90 11:27:52 -611.008131 5.778471 BFGS: 91 11:27:52 -611.858552 5.687303 BFGS: 92 11:27:53 -612.695627 5.591740 BFGS: 93 11:27:53 -613.518542 5.492940 BFGS: 94 11:27:54 -614.327575 5.391946 BFGS: 95 11:27:54 -615.122007 5.288529 BFGS: 96 11:27:55 -615.901751 5.183196 BFGS: 97 11:27:56 -616.666616 5.076850 BFGS: 98 11:27:56 -617.416790 4.967625 BFGS: 99 11:27:57 -618.152684 4.856152 BFGS: 100 11:27:57 -618.873717 4.742171 BFGS: 101 11:27:58 -619.580134 4.626904 BFGS: 102 11:27:58 -620.271431 4.508021 BFGS: 103 11:27:59 -620.948552 4.389437 BFGS: 104 11:27:59 -621.611969 4.272738 BFGS: 105 11:28:00 -622.261073 4.154904 BFGS: 106 11:28:00 -622.897348 4.033796 BFGS: 107 11:28:01 -623.520984 3.911622 BFGS: 108 11:28:01 -624.133593 3.792479 BFGS: 109 11:28:02 -624.737336 3.674186 BFGS: 110 11:28:02 -625.334317 3.551215 BFGS: 111 11:28:03 -625.926669 3.429014 BFGS: 112 11:28:03 -626.517312 3.307955 BFGS: 113 11:28:04 -627.109294 3.188433 BFGS: 114 11:28:05 -627.705464 3.074533 BFGS: 115 11:28:05 -628.306912 2.958869 BFGS: 116 11:28:06 -628.912198 2.845330 BFGS: 117 11:28:06 -629.527659 2.733091 BFGS: 118 11:28:07 -630.161716 2.624857 BFGS: 119 11:28:08 -630.825534 2.520959 BFGS: 120 11:28:08 -631.533822 2.429485 BFGS: 121 11:28:09 -632.306374 2.342284 BFGS: 122 11:28:09 -633.172916 2.281160 BFGS: 123 11:28:10 -634.170076 2.223633 BFGS: 124 11:28:10 -635.355833 2.227525 BFGS: 125 11:28:11 -636.788157 2.280165 BFGS: 126 11:28:11 -638.569166 2.681312 BFGS: 127 11:28:12 -640.759066 2.774269 BFGS: 128 11:28:12 -642.899094 2.968010 BFGS: 129 11:28:13 -645.354456 3.292150 BFGS: 130 11:28:14 -648.527884 3.749963 BFGS: 131 11:28:14 -652.452608 4.221707 BFGS: 132 11:28:15 -655.554267 4.925384 BFGS: 133 11:28:15 -660.504894 5.316472 BFGS: 134 11:28:16 -666.044207 5.548856 BFGS: 135 11:28:16 -671.871816 5.955120 BFGS: 136 11:28:17 -677.911358 6.415808 BFGS: 137 11:28:17 -683.407915 6.812507 BFGS: 138 11:28:18 -688.284353 7.161818 BFGS: 139 11:28:18 -692.480500 7.392762 BFGS: 140 11:28:19 -695.974137 7.499973 BFGS: 141 11:28:20 -698.841860 7.493524 BFGS: 142 11:28:20 -701.225018 7.411093 BFGS: 143 11:28:21 -703.264398 7.283779 BFGS: 144 11:28:21 -705.065074 7.134467 BFGS: 145 11:28:22 -706.693890 7.080220 BFGS: 146 11:28:22 -708.196844 7.149057 BFGS: 147 11:28:23 -709.600598 7.201269 BFGS: 148 11:28:23 -710.928494 7.245119 BFGS: 149 11:28:24 -712.188294 7.271410 BFGS: 150 11:28:24 -713.399608 7.289742 BFGS: 151 11:28:25 -714.557120 7.300447 BFGS: 152 11:28:25 -715.686337 7.304670 BFGS: 153 11:28:26 -716.772541 7.299584 BFGS: 154 11:28:26 -717.831143 7.289431 BFGS: 155 11:28:27 -718.857048 7.272209 BFGS: 156 11:28:27 -719.856238 7.250631 BFGS: 157 11:28:28 -720.829651 7.227920 BFGS: 158 11:28:29 -721.779561 7.198731 BFGS: 159 11:28:29 -722.708018 7.165311 BFGS: 160 11:28:29 -723.615938 7.132176 BFGS: 161 11:28:30 -724.504422 7.093025 BFGS: 162 11:28:31 -725.374186 7.052531 BFGS: 163 11:28:31 -726.227201 7.008693 BFGS: 164 11:28:32 -727.063321 6.962346 BFGS: 165 11:28:32 -727.884573 6.917561 BFGS: 166 11:28:33 -728.690941 6.870876 BFGS: 167 11:28:33 -729.483870 6.820846 BFGS: 168 11:28:34 -730.263206 6.768818 BFGS: 169 11:28:34 -731.031263 6.719211 BFGS: 170 11:28:35 -731.786746 6.669265 BFGS: 171 11:28:35 -732.533626 6.623437 BFGS: 172 11:28:36 -733.269794 6.569104 BFGS: 173 11:28:36 -733.999860 6.518450 BFGS: 174 11:28:37 -734.721034 6.467083 BFGS: 175 11:28:38 -735.440351 6.424965 BFGS: 176 11:28:38 -736.154994 6.374835 BFGS: 177 11:28:38 -736.870932 6.329693 BFGS: 178 11:28:39 -737.588716 6.285960 BFGS: 179 11:28:39 -738.300132 6.236533 BFGS: 180 11:28:40 -739.032496 6.196406 BFGS: 181 11:28:41 -739.694952 6.141535 BFGS: 182 11:28:41 -740.319980 6.063135 BFGS: 183 11:28:42 -740.943457 5.993990 BFGS: 184 11:28:42 -741.554960 5.917341 BFGS: 185 11:28:43 -742.158938 5.840686 BFGS: 186 11:28:43 -742.753870 5.763525 BFGS: 187 11:28:44 -743.340453 5.685362 BFGS: 188 11:28:45 -743.919160 5.606006 BFGS: 189 11:28:45 -744.490982 5.527566 BFGS: 190 11:28:46 -745.054570 5.447000 BFGS: 191 11:28:46 -745.612257 5.370842 BFGS: 192 11:28:47 -746.161955 5.289508 BFGS: 193 11:28:47 -746.707451 5.209939 BFGS: 194 11:28:48 -747.247114 5.129143 BFGS: 195 11:28:48 -747.782100 5.049599 BFGS: 196 11:28:49 -748.312335 4.969404 BFGS: 197 11:28:50 -748.838717 4.890255 BFGS: 198 11:28:50 -749.361434 4.810845 BFGS: 199 11:28:51 -749.881257 4.732398 BFGS: 200 11:28:51 -750.398607 4.655881 BFGS: 201 11:28:52 -750.912354 4.578057 BFGS: 202 11:28:52 -751.426344 4.500839 BFGS: 203 11:28:53 -751.940041 4.424523 BFGS: 204 11:28:54 -752.454430 4.352567 BFGS: 205 11:28:54 -752.968344 4.277462 BFGS: 206 11:28:55 -753.485582 4.203196 BFGS: 207 11:28:55 -754.008185 4.130424 BFGS: 208 11:28:56 -754.542493 4.062596 BFGS: 209 11:28:56 -755.170568 4.002109 BFGS: 210 11:28:57 -755.671810 4.075445 BFGS: 211 11:28:58 -756.170128 4.180577 BFGS: 212 11:28:58 -756.669919 4.290814 BFGS: 213 11:28:59 -757.171291 4.405202 BFGS: 214 11:28:59 -757.675496 4.525638 BFGS: 215 11:29:00 -758.182730 4.652024 BFGS: 216 11:29:01 -758.694502 4.785904 BFGS: 217 11:29:01 -759.211723 4.928296 BFGS: 218 11:29:02 -759.730068 5.071992 BFGS: 219 11:29:03 -760.261459 5.235806 BFGS: 220 11:29:03 -760.803675 5.413479 BFGS: 221 11:29:04 -761.356221 5.605478 BFGS: 222 11:29:05 -761.929601 5.823087 BFGS: 223 11:29:06 -762.517935 6.060714 BFGS: 224 11:29:06 -763.140815 6.345437 BFGS: 225 11:29:07 -763.794416 6.675264 BFGS: 226 11:29:08 -764.316032 6.917729 BFGS: 227 11:29:08 -764.915496 7.313761 BFGS: 228 11:29:09 -765.444866 7.700347 BFGS: 229 11:29:10 -766.283841 8.304270 BFGS: 230 11:29:10 -767.348814 9.073869 BFGS: 231 11:29:11 -768.313939 9.713205 BFGS: 232 11:29:12 -768.863012 10.012078 BFGS: 233 11:29:12 -770.383712 10.996053 BFGS: 234 11:29:13 -772.391388 12.181647 BFGS: 235 11:29:13 -775.035998 13.427197 BFGS: 236 11:29:14 -778.232083 14.673569 BFGS: 237 11:29:15 -781.545000 15.522475 BFGS: 238 11:29:15 -785.084926 16.322887 BFGS: 239 11:29:16 -788.533375 16.469398 BFGS: 240 11:29:16 -791.939873 16.292120 BFGS: 241 11:29:17 -795.291067 15.867279 BFGS: 242 11:29:17 -798.456439 15.159999 BFGS: 243 11:29:18 -801.368728 14.651568 BFGS: 244 11:29:18 -804.017969 17.306690 BFGS: 245 11:29:19 -806.190071 18.968414 BFGS: 246 11:29:20 -807.822986 20.150509 BFGS: 247 11:29:20 -809.000670 20.556333 BFGS: 248 11:29:21 -810.184529 21.054478 BFGS: 249 11:29:21 -811.159724 21.148149 BFGS: 250 11:29:22 -812.185092 21.310492 BFGS: 251 11:29:23 -813.137995 21.287486 BFGS: 252 11:29:23 -814.115060 21.261613 BFGS: 253 11:29:24 -815.058159 21.170539 BFGS: 254 11:29:24 -816.007606 21.063130 BFGS: 255 11:29:25 -816.951524 20.921847 BFGS: 256 11:29:26 -817.899012 20.765648 BFGS: 257 11:29:26 -818.846658 20.591433 BFGS: 258 11:29:27 -819.797024 20.405942 BFGS: 259 11:29:27 -820.749022 20.209727 BFGS: 260 11:29:28 -821.703219 20.005488 BFGS: 261 11:29:29 -822.659278 19.794236 BFGS: 262 11:29:29 -823.600736 19.587328 BFGS: 263 11:29:30 -824.561540 19.364403 BFGS: 264 11:29:31 -825.522069 19.137891 BFGS: 265 11:29:31 -826.485091 18.907635 BFGS: 266 11:29:32 -827.439207 18.679188 BFGS: 267 11:29:32 -828.405283 18.442846 BFGS: 268 11:29:33 -829.372574 18.203971 BFGS: 269 11:29:34 -830.342201 17.962720 BFGS: 270 11:29:34 -831.302143 17.729147 BFGS: 271 11:29:35 -832.275181 17.483159 BFGS: 272 11:29:36 -833.249770 17.236053 BFGS: 273 11:29:36 -834.227607 16.986765 BFGS: 274 11:29:37 -835.208176 16.736190 BFGS: 275 11:29:37 -836.183331 16.487139 BFGS: 276 11:29:38 -837.174937 16.234848 BFGS: 277 11:29:39 -838.137856 15.991573 BFGS: 278 11:29:39 -839.130338 15.736152 BFGS: 279 11:29:40 -840.125622 15.479207 BFGS: 280 11:29:41 -841.127643 15.222102 BFGS: 281 11:29:41 -842.132487 14.963236 BFGS: 282 11:29:42 -843.143982 14.702946 BFGS: 283 11:29:42 -844.161298 14.441746 BFGS: 284 11:29:43 -845.185581 14.179262 BFGS: 285 11:29:44 -846.217250 13.915650 BFGS: 286 11:29:44 -847.257456 13.650570 BFGS: 287 11:29:45 -848.307259 13.387496 BFGS: 288 11:29:45 -849.391899 13.110803 BFGS: 289 11:29:46 -850.469752 12.839136 BFGS: 290 11:29:47 -851.564319 12.564719 BFGS: 291 11:29:47 -852.669077 12.288319 BFGS: 292 11:29:48 -853.799706 12.007645 BFGS: 293 11:29:49 -854.957518 11.721449 BFGS: 294 11:29:49 -856.150601 11.427501 BFGS: 295 11:29:50 -857.388330 11.124074 BFGS: 296 11:29:50 -858.676886 10.812150 BFGS: 297 11:29:51 -860.034068 10.482920 BFGS: 298 11:29:52 -861.390154 10.153288 BFGS: 299 11:29:52 -862.750942 9.824444 BFGS: 300 11:29:53 -864.126460 9.491639 BFGS: 301 11:29:53 -865.531265 9.156560 BFGS: 302 11:29:54 -866.976586 9.058054 BFGS: 303 11:29:55 -868.486209 8.968286 BFGS: 304 11:29:55 -870.035045 8.885738 BFGS: 305 11:29:56 -871.664873 8.805310 BFGS: 306 11:29:57 -873.390407 8.725374 BFGS: 307 11:29:57 -875.221238 8.647706 BFGS: 308 11:29:58 -877.160746 8.574139 BFGS: 309 11:29:58 -879.237766 8.502279 BFGS: 310 11:29:59 -881.458806 8.427507 BFGS: 311 11:30:00 -883.897248 8.347240 BFGS: 312 11:30:00 -886.406991 8.266771 BFGS: 313 11:30:01 -888.605567 8.372632 BFGS: 314 11:30:02 -890.802517 8.447763 BFGS: 315 11:30:02 -892.351881 8.466158 BFGS: 316 11:30:03 -894.151587 8.411713 BFGS: 317 11:30:03 -895.937021 8.396629 BFGS: 318 11:30:04 -897.669858 8.371289 BFGS: 319 11:30:05 -899.289543 8.330480 BFGS: 320 11:30:05 -900.678667 8.269223 BFGS: 321 11:30:06 -901.775465 8.189149 BFGS: 322 11:30:06 -902.637581 8.101708 BFGS: 323 11:30:07 -903.404466 8.015453 BFGS: 324 11:30:08 -904.143898 7.929515 BFGS: 325 11:30:08 -904.875182 7.843940 BFGS: 326 11:30:09 -905.610011 7.801171 BFGS: 327 11:30:10 -906.355289 7.761206 BFGS: 328 11:30:10 -907.115676 7.729094 BFGS: 329 11:30:11 -907.894657 7.810204 BFGS: 330 11:30:11 -908.695083 7.885634 BFGS: 331 11:30:12 -909.519496 7.955786 BFGS: 332 11:30:13 -910.370397 8.017033 BFGS: 333 11:30:13 -911.248394 8.076962 BFGS: 334 11:30:14 -912.159395 8.132605 BFGS: 335 11:30:15 -913.105397 8.183669 BFGS: 336 11:30:15 -914.090502 8.230286 BFGS: 337 11:30:16 -915.119676 8.268278 BFGS: 338 11:30:16 -916.195683 8.305469 BFGS: 339 11:30:17 -917.321638 8.337940 BFGS: 340 11:30:18 -918.456039 8.363648 BFGS: 341 11:30:18 -919.602398 8.383032 BFGS: 342 11:30:19 -920.761438 8.396383 BFGS: 343 11:30:20 -921.934337 8.404078 BFGS: 344 11:30:20 -923.122126 8.406474 BFGS: 345 11:30:21 -924.325376 8.403749 BFGS: 346 11:30:22 -925.545806 8.396830 BFGS: 347 11:30:22 -926.783634 8.386846 BFGS: 348 11:30:23 -928.039413 8.372457 BFGS: 349 11:30:24 -929.314800 8.356296 BFGS: 350 11:30:24 -930.606899 8.338019 BFGS: 351 11:30:25 -931.918164 8.320028 BFGS: 352 11:30:26 -933.246115 8.302756 BFGS: 353 11:30:26 -934.589316 8.287916 BFGS: 354 11:30:27 -935.944095 8.277028 BFGS: 355 11:30:28 -937.306319 8.272026 BFGS: 356 11:30:28 -938.670692 8.274835 BFGS: 357 11:30:29 -940.032336 8.295867 BFGS: 358 11:30:29 -941.111952 8.315470 BFGS: 359 11:30:30 -942.015769 8.344893 BFGS: 360 11:30:31 -942.810997 8.368591 BFGS: 361 11:30:32 -943.529556 8.396034 BFGS: 362 11:30:32 -944.197690 8.423940 BFGS: 363 11:30:33 -944.831079 8.452627 BFGS: 364 11:30:34 -945.440588 8.481668 BFGS: 365 11:30:34 -946.033402 8.511145 BFGS: 366 11:30:35 -946.614493 8.540957 BFGS: 367 11:30:36 -947.187260 8.571326 BFGS: 368 11:30:36 -947.754820 8.601994 BFGS: 369 11:30:37 -948.318740 8.633184 BFGS: 370 11:30:38 -948.880980 8.664555 BFGS: 371 11:30:38 -949.442270 8.698809 BFGS: 372 11:30:39 -950.004653 8.732176 BFGS: 373 11:30:39 -950.566487 8.768461 BFGS: 374 11:30:40 -951.132336 8.804595 BFGS: 375 11:30:41 -951.697317 8.837240 BFGS: 376 11:30:41 -952.266901 8.870401 BFGS: 377 11:30:42 -952.834301 8.902861 BFGS: 378 11:30:43 -953.408306 8.932565 BFGS: 379 11:30:43 -953.976028 8.965552 BFGS: 380 11:30:44 -954.555666 8.993568 BFGS: 381 11:30:45 -955.123985 9.028386 BFGS: 382 11:30:45 -955.715281 9.062738 BFGS: 383 11:30:46 -956.299213 9.097901 BFGS: 384 11:30:47 -956.932671 9.132445 BFGS: 385 11:30:48 -957.534295 9.165307 BFGS: 386 11:30:48 -958.177024 9.200609 BFGS: 387 11:30:49 -958.786705 9.235540 BFGS: 388 11:30:50 -959.513110 9.231587 BFGS: 389 11:30:51 -960.206249 9.226655 BFGS: 390 11:30:51 -960.922672 9.227865 BFGS: 391 11:30:52 -961.708285 9.215181 BFGS: 392 11:30:53 -962.546387 9.230720 BFGS: 393 11:30:54 -963.458817 9.195004 BFGS: 394 11:30:54 -964.371601 9.146651 BFGS: 395 11:30:55 -965.433168 9.242215 BFGS: 396 11:30:56 -966.475302 9.273048 BFGS: 397 11:30:57 -967.594754 9.234853 BFGS: 398 11:30:58 -968.724626 9.264585 BFGS: 399 11:30:59 -969.827653 9.314788 BFGS: 400 11:30:59 -971.061167 9.286368 BFGS: 401 11:31:00 -972.336607 9.241999 BFGS: 402 11:31:01 -973.670355 9.192928 BFGS: 403 11:31:02 -975.039380 9.135750 BFGS: 404 11:31:03 -976.452688 9.072245 BFGS: 405 11:31:04 -977.899135 9.001160 BFGS: 406 11:31:05 -979.381186 8.923128 BFGS: 407 11:31:05 -980.891843 8.837721 BFGS: 408 11:31:06 -982.430165 8.745266 BFGS: 409 11:31:07 -983.990518 8.645821 BFGS: 410 11:31:08 -985.571332 8.545938 BFGS: 411 11:31:09 -987.166867 8.432985 BFGS: 412 11:31:10 -988.771559 8.321572 BFGS: 413 11:31:10 -990.379084 8.195744 BFGS: 414 11:31:11 -991.986827 8.067806 BFGS: 415 11:31:12 -993.588982 7.928866 BFGS: 416 11:31:12 -995.180166 7.898352 BFGS: 417 11:31:13 -996.753517 7.984472 BFGS: 418 11:31:14 -998.301900 8.061844 BFGS: 419 11:31:14 -999.824200 8.123026 BFGS: 420 11:31:15 -1001.307709 8.172770 BFGS: 421 11:31:16 -1002.717868 8.213451 BFGS: 422 11:31:17 -1004.085235 8.243410 BFGS: 423 11:31:17 -1005.414883 8.264538 BFGS: 424 11:31:18 -1006.710134 8.277353 BFGS: 425 11:31:19 -1007.972896 8.283027 BFGS: 426 11:31:20 -1009.205508 8.281997 BFGS: 427 11:31:21 -1010.409566 8.279123 BFGS: 428 11:31:22 -1011.588356 8.266805 BFGS: 429 11:31:23 -1012.739432 8.251434 BFGS: 430 11:31:24 -1013.869896 8.231597 BFGS: 431 11:31:24 -1014.977104 8.207752 BFGS: 432 11:31:26 -1016.065680 8.179837 BFGS: 433 11:31:26 -1017.133833 8.150554 BFGS: 434 11:31:27 -1018.185658 8.120448 BFGS: 435 11:31:28 -1019.220704 8.086060 BFGS: 436 11:31:29 -1020.241418 8.049110 BFGS: 437 11:31:30 -1021.246655 8.012537 BFGS: 438 11:31:31 -1022.238564 7.971795 BFGS: 439 11:31:32 -1023.213576 7.933683 BFGS: 440 11:31:34 -1024.180849 7.889312 BFGS: 441 11:31:35 -1025.130417 7.850532 BFGS: 442 11:31:36 -1026.075963 7.801697 BFGS: 443 11:31:37 -1027.001434 7.764214 BFGS: 444 11:31:38 -1027.928954 7.709483 BFGS: 445 11:31:40 -1028.830620 7.674979 BFGS: 446 11:31:41 -1029.739990 7.615257 BFGS: 447 11:31:41 -1030.621579 7.580565 BFGS: 448 11:31:42 -1031.510912 7.522113 BFGS: 449 11:31:43 -1032.376815 7.482036 BFGS: 450 11:31:44 -1033.244498 7.427605 BFGS: 451 11:31:45 -1034.096497 7.382239 BFGS: 452 11:31:45 -1034.945624 7.331282 BFGS: 453 11:31:46 -1035.783905 7.280972 BFGS: 454 11:31:47 -1036.615022 7.230009 BFGS: 455 11:31:48 -1037.437486 7.178551 BFGS: 456 11:31:49 -1038.252303 7.125770 BFGS: 457 11:31:50 -1039.056275 7.072846 BFGS: 458 11:31:51 -1039.856131 7.019249 BFGS: 459 11:31:52 -1040.645509 6.964956 BFGS: 460 11:31:53 -1041.427588 6.930212 BFGS: 461 11:31:54 -1042.202037 6.937128 BFGS: 462 11:31:55 -1042.969701 6.945368 BFGS: 463 11:31:56 -1043.728339 6.948857 BFGS: 464 11:31:57 -1044.480710 6.956067 BFGS: 465 11:31:58 -1045.223645 6.958771 BFGS: 466 11:31:58 -1045.961457 6.965682 BFGS: 467 11:31:59 -1046.687429 6.965915 BFGS: 468 11:32:00 -1047.410091 6.972250 BFGS: 469 11:32:00 -1048.118989 6.971302 BFGS: 470 11:32:01 -1048.826870 6.977150 BFGS: 471 11:32:02 -1049.520698 6.973539 BFGS: 472 11:32:03 -1050.213196 6.977911 BFGS: 473 11:32:04 -1050.891651 6.973621 BFGS: 474 11:32:04 -1051.568426 6.976710 BFGS: 475 11:32:05 -1052.230895 6.970286 BFGS: 476 11:32:06 -1052.892327 6.971762 BFGS: 477 11:32:07 -1053.539097 6.963586 BFGS: 478 11:32:07 -1054.186196 6.964350 BFGS: 479 11:32:08 -1054.818222 6.955609 BFGS: 480 11:32:09 -1055.451059 6.954402 BFGS: 481 11:32:10 -1056.069984 6.943425 BFGS: 482 11:32:11 -1056.690219 6.940322 BFGS: 483 11:32:12 -1057.297296 6.929189 BFGS: 484 11:32:12 -1057.906173 7.061338 BFGS: 485 11:32:13 -1058.503031 7.346296 BFGS: 486 11:32:14 -1059.103000 7.631525 BFGS: 487 11:32:15 -1059.693942 7.919396 BFGS: 488 11:32:16 -1060.287127 8.210705 BFGS: 489 11:32:16 -1060.876005 8.497589 BFGS: 490 11:32:17 -1061.464999 8.790762 BFGS: 491 11:32:18 -1062.058887 9.080419 BFGS: 492 11:32:19 -1062.649936 9.381168 BFGS: 493 11:32:20 -1063.256518 9.674796 BFGS: 494 11:32:20 -1063.858904 9.979665 BFGS: 495 11:32:21 -1064.483417 10.277638 BFGS: 496 11:32:22 -1065.105339 10.585885 BFGS: 497 11:32:23 -1065.752884 10.881793 BFGS: 498 11:32:24 -1066.395300 11.190752 BFGS: 499 11:32:25 -1067.052692 11.488288 BFGS: 500 11:32:25 -1067.685476 11.787589 BFGS: 501 11:32:26 -1068.302352 12.062843 BFGS: 502 11:32:27 -1068.844985 12.326259 BFGS: 503 11:32:28 -1069.311864 12.531123 BFGS: 504 11:32:29 -1069.670400 12.686000 BFGS: 505 11:32:30 -1070.027028 12.670688 BFGS: 506 11:32:30 -1070.419927 12.556607 BFGS: 507 11:32:31 -1070.879586 12.210434 BFGS: 508 11:32:32 -1071.157332 11.915356 BFGS: 509 11:32:33 -1071.338558 11.638677 BFGS: 510 11:32:34 -1071.517057 11.206470 BFGS: 511 11:32:35 -1071.692189 10.861994 BFGS: 512 11:32:35 -1071.880015 10.496656 BFGS: 513 11:32:36 -1072.085987 10.153002 BFGS: 514 11:32:37 -1072.295838 9.828879 BFGS: 515 11:32:38 -1072.504341 9.532968 BFGS: 516 11:32:39 -1072.710974 9.259883 BFGS: 517 11:32:39 -1072.917871 9.008118 BFGS: 518 11:32:40 -1073.126220 9.117866 BFGS: 519 11:32:41 -1073.336898 9.370737 BFGS: 520 11:32:42 -1073.549438 9.658955 BFGS: 521 11:32:43 -1073.763223 9.977469 BFGS: 522 11:32:44 -1073.977112 10.325924 BFGS: 523 11:32:44 -1074.189760 10.700662 BFGS: 524 11:32:45 -1074.399577 11.107699 BFGS: 525 11:32:46 -1074.605305 11.538169 BFGS: 526 11:32:47 -1074.806654 12.007533 BFGS: 527 11:32:48 -1075.003807 12.510218 BFGS: 528 11:32:48 -1075.199436 13.055039 BFGS: 529 11:32:49 -1075.376222 13.549526 BFGS: 530 11:32:50 -1075.540207 13.952111 BFGS: 531 11:32:51 -1075.709763 14.200009 BFGS: 532 11:32:52 -1075.902877 14.262817 BFGS: 533 11:32:52 -1076.129418 14.060752 BFGS: 534 11:32:53 -1076.369935 13.556421 BFGS: 535 11:32:54 -1076.530072 12.987256 BFGS: 536 11:32:55 -1076.648962 12.419115 BFGS: 537 11:32:56 -1076.735778 11.829170 BFGS: 538 11:32:57 -1076.792226 11.229505 BFGS: 539 11:32:57 -1076.815874 10.915119 BFGS: 540 11:32:58 -1076.831485 10.694901 BFGS: 541 11:32:59 -1076.840167 10.618475 BFGS: 542 11:33:00 -1076.847254 10.628799 BFGS: 543 11:33:01 -1076.851096 10.679517 BFGS: 544 11:33:02 -1076.853884 10.759883 BFGS: 545 11:33:02 -1076.855162 10.791432 BFGS: 546 11:33:03 -1076.855838 10.804052 BFGS: 547 11:33:04 -1076.856088 10.799986 BFGS: 548 11:33:05 -1076.856260 10.786300 BFGS: 549 11:33:06 -1076.856308 10.783129 BFGS: 550 11:33:07 -1076.856648 10.759907 BFGS: 551 11:33:07 -1076.857245 10.739693 BFGS: 552 11:33:08 -1076.858993 10.694268 BFGS: 553 11:33:09 -1076.863274 10.634568 BFGS: 554 11:33:10 -1076.874589 10.523802 BFGS: 555 11:33:11 -1076.903699 10.351933 BFGS: 556 11:33:11 -1076.979133 10.037597 BFGS: 557 11:33:12 -1077.171544 9.484523 BFGS: 558 11:33:13 -1077.647707 8.486712 BFGS: 559 11:33:14 -1078.445073 7.333992 BFGS: 560 11:33:14 -1079.724988 6.728175 BFGS: 561 11:33:15 -1080.448200 6.306273 BFGS: 562 11:33:16 -1081.028040 5.950845 BFGS: 563 11:33:17 -1081.537816 5.629246 BFGS: 564 11:33:18 -1082.002838 5.328967 BFGS: 565 11:33:18 -1082.434329 5.042524 BFGS: 566 11:33:19 -1082.838164 4.765677 BFGS: 567 11:33:20 -1083.217553 4.495572 BFGS: 568 11:33:21 -1083.574323 4.230373 BFGS: 569 11:33:22 -1083.909496 3.968837 BFGS: 570 11:33:23 -1084.223644 3.710149 BFGS: 571 11:33:23 -1084.517079 3.453783 BFGS: 572 11:33:24 -1084.790025 3.199413 BFGS: 573 11:33:25 -1085.041295 2.949317 BFGS: 574 11:33:25 -1085.273238 2.699712 BFGS: 575 11:33:26 -1085.485237 2.450942 BFGS: 576 11:33:27 -1085.677219 2.203641 BFGS: 577 11:33:28 -1085.849191 1.957899 BFGS: 578 11:33:28 -1086.001219 1.713842 BFGS: 579 11:33:29 -1086.133472 1.472547 BFGS: 580 11:33:30 -1086.245457 1.233821 BFGS: 581 11:33:31 -1086.337743 1.002033 BFGS: 582 11:33:32 -1086.411384 0.767907 BFGS: 583 11:33:32 -1086.465879 0.533849 BFGS: 584 11:33:33 -1086.501163 0.300654 BFGS: 585 11:33:34 -1086.517052 0.075529 BFGS: 586 11:33:35 -1086.518092 0.007152 BFGS: 587 11:33:36 -1086.518100 0.005282 BFGS: 588 11:33:36 -1086.518105 0.001260 BFGS: 589 11:33:37 -1086.518105 0.000444 BFGS: 590 11:33:38 -1086.518105 0.000083 BFGS: 591 11:33:39 -1086.518105 0.000034 BFGS: 592 11:33:40 -1086.518105 0.000016 BFGS: 593 11:33:40 -1086.518105 0.000005 BFGS: 594 11:33:41 -1086.518105 0.000002 BFGS: 595 11:33:42 -1086.518105 0.000000 BFGS: 596 11:33:43 -1086.518105 0.000000 BFGS: 597 11:33:44 -1086.518105 0.000000 BFGS: 598 11:33:44 -1086.518105 0.000000 BFGS: 599 11:33:45 -1086.518105 0.000000 Minimization converged after 599 steps. Maximum force component: 8.520789804412714e-09 eV/Angstrom Maximum stress component: 6.970999817000885e-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 4.39711268e-31 4.32842252e-01] [0.00000000e+00 0.00000000e+00 9.32842252e-01] [7.80629988e-31 0.00000000e+00 5.67157748e-01] [0.00000000e+00 4.57884992e-31 6.71577480e-02] [3.33333333e-01 6.66666667e-01 3.76673077e-01] [6.66666667e-01 3.33333333e-01 8.76673077e-01] [6.66666667e-01 3.33333333e-01 6.23326923e-01] [3.33333333e-01 6.66666667e-01 1.23326923e-01] [4.35927783e-01 8.71855566e-01 2.50000000e-01] [1.28144434e-01 5.64072217e-01 2.50000000e-01] [4.35927783e-01 5.64072217e-01 2.50000000e-01] [5.64072217e-01 1.28144434e-01 7.50000000e-01] [8.71855566e-01 4.35927783e-01 7.50000000e-01] [5.64072217e-01 4.35927783e-01 7.50000000e-01] [7.61850939e-01 5.23701878e-01 2.50000000e-01] [4.76298122e-01 2.38149061e-01 2.50000000e-01] [7.61850939e-01 2.38149061e-01 2.50000000e-01] [2.38149061e-01 4.76298122e-01 7.50000000e-01] [5.23701878e-01 7.61850939e-01 7.50000000e-01] [2.38149061e-01 7.61850939e-01 7.50000000e-01] [5.76841371e-01 1.53682741e-01 4.96832652e-01] [8.46317259e-01 4.23158629e-01 4.96832652e-01] [5.76841371e-01 4.23158629e-01 4.96832652e-01] [4.23158629e-01 8.46317259e-01 9.96832652e-01] [1.53682741e-01 5.76841371e-01 9.96832652e-01] [4.23158629e-01 5.76841371e-01 9.96832652e-01] [1.53682741e-01 5.76841371e-01 5.03167348e-01] [4.23158629e-01 8.46317259e-01 5.03167348e-01] [4.23158629e-01 5.76841371e-01 5.03167348e-01] [8.46317259e-01 4.23158629e-01 3.16734782e-03] [5.76841371e-01 1.53682741e-01 3.16734782e-03] [5.76841371e-01 4.23158629e-01 3.16734782e-03] [9.05180055e-01 8.10360109e-01 1.81730993e-01] [1.89639891e-01 9.48199454e-02 1.81730993e-01] [9.05180055e-01 9.48199454e-02 1.81730993e-01] [9.48199454e-02 1.89639891e-01 6.81730993e-01] [8.10360109e-01 9.05180055e-01 6.81730993e-01] [9.48199454e-02 9.05180055e-01 6.81730993e-01] [8.10360109e-01 9.05180055e-01 8.18269007e-01] [9.48199454e-02 1.89639891e-01 8.18269007e-01] [9.48199454e-02 9.05180055e-01 8.18269007e-01] [1.89639891e-01 9.48199454e-02 3.18269007e-01] [9.05180055e-01 8.10360109e-01 3.18269007e-01] [9.05180055e-01 9.48199454e-02 3.18269007e-01] [2.90408690e-01 9.94512354e-01 7.19665736e-02] [5.48764585e-03 2.95896336e-01 7.19665736e-02] [7.04103664e-01 7.09591310e-01 7.19665736e-02] [7.09591310e-01 5.48764585e-03 5.71966574e-01] [9.94512354e-01 7.04103664e-01 5.71966574e-01] [2.95896336e-01 2.90408690e-01 5.71966574e-01] [9.94512354e-01 2.90408690e-01 9.28033426e-01] [2.95896336e-01 5.48764585e-03 9.28033426e-01] [7.09591310e-01 7.04103664e-01 9.28033426e-01] [5.48764585e-03 7.09591310e-01 4.28033426e-01] [7.04103664e-01 9.94512354e-01 4.28033426e-01] [2.90408690e-01 2.95896336e-01 4.28033426e-01] [7.09591310e-01 5.48764585e-03 9.28033426e-01] [9.94512354e-01 7.04103664e-01 9.28033426e-01] [2.95896336e-01 2.90408690e-01 9.28033426e-01] [2.90408690e-01 9.94512354e-01 4.28033426e-01] [5.48764585e-03 2.95896336e-01 4.28033426e-01] [7.04103664e-01 7.09591310e-01 4.28033426e-01] [5.48764585e-03 7.09591310e-01 7.19665736e-02] [7.04103664e-01 9.94512354e-01 7.19665736e-02] [2.90408690e-01 2.95896336e-01 7.19665736e-02] [9.94512354e-01 2.90408690e-01 5.71966574e-01] [2.95896336e-01 5.48764585e-03 5.71966574e-01] [7.09591310e-01 7.04103664e-01 5.71966574e-01]] cellpar = Cell([[7.540836237841931, -4.092185311405607e-17, 3.642572976771161e-36], [-3.7704181189209653, 6.530555747749545, 8.379421542147895e-36], [2.359694080172612e-35, 1.8605651918288337e-34, 15.117805557050454]]) forces = [[ 1.58631224e-29 -2.74757340e-29 8.52078980e-09] [ 1.32998517e-44 1.04866311e-43 8.52078980e-09] [-1.78460127e-29 3.43446675e-30 -8.52078980e-09] [ 3.96578060e-29 -1.37378670e-29 -8.52078980e-09] [ 2.97433545e-30 -5.15170012e-30 6.07126868e-09] [ 9.47646582e-45 7.47197808e-44 6.07126868e-09] [-3.96578060e-30 3.43446675e-30 -6.07126868e-09] [ 8.92300635e-30 -1.71723337e-30 -6.07126868e-09] [ 2.14552014e-25 -3.65693792e-09 -5.71212581e-45] [ 3.16700114e-09 1.82846896e-09 4.38587106e-45] [-3.16700114e-09 1.82846896e-09 1.32625475e-45] [-6.28142320e-25 3.65693792e-09 3.72682681e-31] [-3.16700114e-09 -1.82846896e-09 -8.69592921e-31] [ 3.16700114e-09 -1.82846896e-09 6.21137801e-32] [ 3.27129287e-25 -6.59816573e-09 3.47837168e-30] [ 5.71417914e-09 3.29908286e-09 -1.98764096e-30] [-5.71417914e-09 3.29908286e-09 -1.49073072e-30] [-3.74605707e-25 6.59816573e-09 -3.97528193e-30] [-5.71417914e-09 -3.29908286e-09 1.98764096e-30] [ 5.71417914e-09 -3.29908286e-09 1.98764096e-30] [ 2.43663343e-25 -2.28841886e-09 5.53758156e-10] [ 1.98182887e-09 1.14420943e-09 5.53758156e-10] [-1.98182887e-09 1.14420943e-09 5.53758156e-10] [-3.68681896e-26 2.28841886e-09 5.53758156e-10] [-1.98182887e-09 -1.14420943e-09 5.53758156e-10] [ 1.98182887e-09 -1.14420943e-09 5.53758156e-10] [-1.98182887e-09 -1.14420943e-09 -5.53758156e-10] [-2.43663343e-25 2.28841886e-09 -5.53758156e-10] [ 1.98182887e-09 -1.14420943e-09 -5.53758156e-10] [ 1.98182887e-09 1.14420943e-09 -5.53758156e-10] [ 2.43663343e-25 -2.28841886e-09 -5.53758156e-10] [-1.98182887e-09 1.14420943e-09 -5.53758156e-10] [-1.00059980e-25 -3.86516124e-09 2.88867969e-09] [ 3.34732783e-09 1.93258062e-09 2.88867969e-09] [-3.34732783e-09 1.93258062e-09 2.88867969e-09] [ 1.00059980e-25 3.86516124e-09 2.88867969e-09] [-3.34732783e-09 -1.93258062e-09 2.88867969e-09] [ 3.34732783e-09 -1.93258062e-09 2.88867969e-09] [-3.34732783e-09 -1.93258062e-09 -2.88867969e-09] [ 1.00059980e-25 3.86516124e-09 -2.88867969e-09] [ 3.34732783e-09 -1.93258062e-09 -2.88867969e-09] [ 3.34732783e-09 1.93258062e-09 -2.88867969e-09] [-5.13650286e-25 -3.86516124e-09 -2.88867969e-09] [-3.34732783e-09 1.93258062e-09 -2.88867969e-09] [ 4.51944853e-10 2.93987029e-09 3.56641745e-09] [-2.77197478e-09 -1.07853942e-09 3.56641745e-09] [ 2.32002993e-09 -1.86133087e-09 3.56641745e-09] [-4.51944853e-10 -2.93987029e-09 3.56641745e-09] [ 2.77197478e-09 1.07853942e-09 3.56641745e-09] [-2.32002993e-09 1.86133087e-09 3.56641745e-09] [ 2.32002993e-09 1.86133087e-09 -3.56641745e-09] [ 4.51944853e-10 -2.93987029e-09 -3.56641745e-09] [-2.77197478e-09 1.07853942e-09 -3.56641745e-09] [-2.32002993e-09 -1.86133087e-09 -3.56641745e-09] [-4.51944853e-10 2.93987029e-09 -3.56641745e-09] [ 2.77197478e-09 -1.07853942e-09 -3.56641745e-09] [-4.51944853e-10 -2.93987029e-09 -3.56641745e-09] [ 2.77197478e-09 1.07853942e-09 -3.56641745e-09] [-2.32002993e-09 1.86133087e-09 -3.56641745e-09] [ 4.51944853e-10 2.93987029e-09 -3.56641745e-09] [-2.77197478e-09 -1.07853942e-09 -3.56641745e-09] [ 2.32002993e-09 -1.86133087e-09 -3.56641745e-09] [-2.32002993e-09 -1.86133087e-09 3.56641745e-09] [-4.51944853e-10 2.93987029e-09 3.56641745e-09] [ 2.77197478e-09 -1.07853942e-09 3.56641745e-09] [ 2.32002993e-09 1.86133087e-09 3.56641745e-09] [ 4.51944853e-10 -2.93987029e-09 3.56641745e-09] [-2.77197478e-09 1.07853942e-09 3.56641745e-09]] stress = [ 7.85447245e-12 7.85447245e-12 6.97099982e-11 -2.66342384e-32 -9.22637082e-33 -9.20181878e-28] energy per atom = -15.978207430768862 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0