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 15:38:03 -500.582423 9.2995 BFGS: 1 15:38:03 -502.336921 9.2958 BFGS: 2 15:38:03 -504.026678 9.2874 BFGS: 3 15:38:03 -505.666765 9.2756 BFGS: 4 15:38:03 -507.266588 9.2611 BFGS: 5 15:38:03 -508.832577 9.2448 BFGS: 6 15:38:03 -510.369445 9.2269 BFGS: 7 15:38:03 -511.880831 9.2080 BFGS: 8 15:38:03 -513.369664 9.1882 BFGS: 9 15:38:03 -514.838376 9.1678 BFGS: 10 15:38:03 -516.289039 9.1470 BFGS: 11 15:38:03 -517.723451 9.1259 BFGS: 12 15:38:03 -519.143190 9.1046 BFGS: 13 15:38:03 -520.549654 9.0831 BFGS: 14 15:38:03 -521.944090 9.0616 BFGS: 15 15:38:03 -523.327608 9.0401 BFGS: 16 15:38:03 -524.701203 9.0186 BFGS: 17 15:38:03 -526.065762 8.9970 BFGS: 18 15:38:03 -527.422079 8.9755 BFGS: 19 15:38:03 -528.770861 8.9541 BFGS: 20 15:38:03 -530.112736 8.9326 BFGS: 21 15:38:03 -531.448261 8.9111 BFGS: 22 15:38:04 -532.777931 8.8896 BFGS: 23 15:38:04 -534.102180 8.8681 BFGS: 24 15:38:04 -535.421390 8.8465 BFGS: 25 15:38:04 -536.735895 8.8248 BFGS: 26 15:38:04 -538.046049 8.8053 BFGS: 27 15:38:04 -539.352356 8.7834 BFGS: 28 15:38:04 -540.654709 8.7613 BFGS: 29 15:38:04 -541.953291 8.7391 BFGS: 30 15:38:04 -543.248250 8.7166 BFGS: 31 15:38:04 -544.539701 8.6939 BFGS: 32 15:38:04 -545.827736 8.6710 BFGS: 33 15:38:04 -547.112502 8.6508 BFGS: 34 15:38:04 -548.393312 8.6270 BFGS: 35 15:38:04 -549.670931 8.6030 BFGS: 36 15:38:04 -550.945250 8.5787 BFGS: 37 15:38:04 -552.216271 8.5539 BFGS: 38 15:38:04 -553.483964 8.5286 BFGS: 39 15:38:04 -554.748277 8.5028 BFGS: 40 15:38:04 -556.009145 8.4765 BFGS: 41 15:38:04 -557.266488 8.4496 BFGS: 42 15:38:04 -558.520210 8.4221 BFGS: 43 15:38:04 -559.770204 8.3940 BFGS: 44 15:38:04 -561.016351 8.3652 BFGS: 45 15:38:04 -562.258521 8.3357 BFGS: 46 15:38:04 -563.496574 8.3055 BFGS: 47 15:38:04 -564.730361 8.2745 BFGS: 48 15:38:04 -565.959794 8.2454 BFGS: 49 15:38:04 -567.184158 8.2130 BFGS: 50 15:38:04 -568.403668 8.1793 BFGS: 51 15:38:05 -569.618272 8.1448 BFGS: 52 15:38:05 -570.827751 8.1094 BFGS: 53 15:38:05 -572.031920 8.0730 BFGS: 54 15:38:05 -573.230584 8.0355 BFGS: 55 15:38:05 -574.423547 7.9970 BFGS: 56 15:38:05 -575.610608 7.9573 BFGS: 57 15:38:05 -576.791565 7.9166 BFGS: 58 15:38:05 -577.966213 7.8747 BFGS: 59 15:38:05 -579.134346 7.8316 BFGS: 60 15:38:05 -580.295754 7.7873 BFGS: 61 15:38:05 -581.450357 7.7417 BFGS: 62 15:38:05 -582.598268 7.6950 BFGS: 63 15:38:05 -583.739209 7.6470 BFGS: 64 15:38:05 -584.872526 7.5974 BFGS: 65 15:38:05 -585.998058 7.5465 BFGS: 66 15:38:05 -587.115592 7.4941 BFGS: 67 15:38:05 -588.224914 7.4404 BFGS: 68 15:38:05 -589.325809 7.3852 BFGS: 69 15:38:05 -590.418359 7.3315 BFGS: 70 15:38:05 -591.502872 7.2733 BFGS: 71 15:38:05 -592.578277 7.2135 BFGS: 72 15:38:05 -593.644392 7.1522 BFGS: 73 15:38:05 -594.700967 7.0894 BFGS: 74 15:38:05 -595.747918 7.0302 BFGS: 75 15:38:05 -596.784290 6.9648 BFGS: 76 15:38:05 -597.810805 6.8971 BFGS: 77 15:38:05 -598.826926 6.8279 BFGS: 78 15:38:06 -599.832883 6.7586 BFGS: 79 15:38:06 -600.828603 6.6858 BFGS: 80 15:38:06 -601.813427 6.6153 BFGS: 81 15:38:06 -602.786609 6.5399 BFGS: 82 15:38:06 -603.748060 6.4636 BFGS: 83 15:38:06 -604.698205 6.3834 BFGS: 84 15:38:06 -605.636663 6.3049 BFGS: 85 15:38:06 -606.562778 6.2207 BFGS: 86 15:38:06 -607.477149 6.1369 BFGS: 87 15:38:06 -608.379227 6.0492 BFGS: 88 15:38:06 -609.268457 5.9609 BFGS: 89 15:38:06 -610.144720 5.8692 BFGS: 90 15:38:06 -611.008131 5.7785 BFGS: 91 15:38:06 -611.858552 5.6873 BFGS: 92 15:38:06 -612.695627 5.5917 BFGS: 93 15:38:06 -613.518542 5.4929 BFGS: 94 15:38:06 -614.327575 5.3919 BFGS: 95 15:38:06 -615.122007 5.2885 BFGS: 96 15:38:06 -615.901751 5.1832 BFGS: 97 15:38:06 -616.666616 5.0768 BFGS: 98 15:38:06 -617.416790 4.9676 BFGS: 99 15:38:06 -618.152684 4.8562 BFGS: 100 15:38:06 -618.873717 4.7422 BFGS: 101 15:38:06 -619.580134 4.6269 BFGS: 102 15:38:06 -620.271431 4.5080 BFGS: 103 15:38:06 -620.948552 4.3894 BFGS: 104 15:38:06 -621.611969 4.2727 BFGS: 105 15:38:07 -622.261073 4.1549 BFGS: 106 15:38:07 -622.897348 4.0338 BFGS: 107 15:38:07 -623.520984 3.9116 BFGS: 108 15:38:07 -624.133593 3.7925 BFGS: 109 15:38:07 -624.737336 3.6742 BFGS: 110 15:38:07 -625.334317 3.5512 BFGS: 111 15:38:07 -625.926669 3.4290 BFGS: 112 15:38:07 -626.517312 3.3080 BFGS: 113 15:38:07 -627.109294 3.1884 BFGS: 114 15:38:07 -627.705464 3.0745 BFGS: 115 15:38:07 -628.306912 2.9589 BFGS: 116 15:38:07 -628.912198 2.8453 BFGS: 117 15:38:07 -629.527659 2.7331 BFGS: 118 15:38:07 -630.161716 2.6249 BFGS: 119 15:38:07 -630.825534 2.5210 BFGS: 120 15:38:07 -631.533822 2.4295 BFGS: 121 15:38:07 -632.306374 2.3423 BFGS: 122 15:38:07 -633.172916 2.2812 BFGS: 123 15:38:07 -634.170076 2.2236 BFGS: 124 15:38:07 -635.355833 2.2275 BFGS: 125 15:38:07 -636.788157 2.2802 BFGS: 126 15:38:07 -638.569166 2.6813 BFGS: 127 15:38:07 -640.759066 2.7743 BFGS: 128 15:38:07 -642.899094 2.9680 BFGS: 129 15:38:07 -645.354456 3.2921 BFGS: 130 15:38:07 -648.527884 3.7500 BFGS: 131 15:38:07 -652.452608 4.2217 BFGS: 132 15:38:07 -655.554267 4.9254 BFGS: 133 15:38:08 -660.504894 5.3165 BFGS: 134 15:38:08 -666.044207 5.5489 BFGS: 135 15:38:08 -671.871816 5.9551 BFGS: 136 15:38:08 -677.911358 6.4158 BFGS: 137 15:38:08 -683.407915 6.8125 BFGS: 138 15:38:08 -688.284353 7.1618 BFGS: 139 15:38:08 -692.480500 7.3928 BFGS: 140 15:38:08 -695.974137 7.5000 BFGS: 141 15:38:08 -698.841860 7.4935 BFGS: 142 15:38:08 -701.225018 7.4111 BFGS: 143 15:38:08 -703.264398 7.2838 BFGS: 144 15:38:08 -705.065074 7.1345 BFGS: 145 15:38:08 -706.693890 7.0802 BFGS: 146 15:38:08 -708.196844 7.1491 BFGS: 147 15:38:08 -709.600598 7.2013 BFGS: 148 15:38:08 -710.928494 7.2451 BFGS: 149 15:38:08 -712.188294 7.2714 BFGS: 150 15:38:08 -713.399608 7.2897 BFGS: 151 15:38:08 -714.557120 7.3004 BFGS: 152 15:38:08 -715.686337 7.3047 BFGS: 153 15:38:08 -716.772541 7.2996 BFGS: 154 15:38:08 -717.831143 7.2894 BFGS: 155 15:38:08 -718.857048 7.2722 BFGS: 156 15:38:08 -719.856238 7.2506 BFGS: 157 15:38:08 -720.829651 7.2279 BFGS: 158 15:38:08 -721.779561 7.1987 BFGS: 159 15:38:09 -722.708018 7.1653 BFGS: 160 15:38:09 -723.615938 7.1322 BFGS: 161 15:38:09 -724.504422 7.0930 BFGS: 162 15:38:09 -725.374186 7.0525 BFGS: 163 15:38:09 -726.227201 7.0087 BFGS: 164 15:38:09 -727.063321 6.9623 BFGS: 165 15:38:09 -727.884573 6.9176 BFGS: 166 15:38:09 -728.690941 6.8709 BFGS: 167 15:38:09 -729.483870 6.8208 BFGS: 168 15:38:09 -730.263206 6.7688 BFGS: 169 15:38:09 -731.031263 6.7192 BFGS: 170 15:38:09 -731.786746 6.6693 BFGS: 171 15:38:09 -732.533626 6.6234 BFGS: 172 15:38:09 -733.269794 6.5691 BFGS: 173 15:38:09 -733.999860 6.5184 BFGS: 174 15:38:09 -734.721034 6.4671 BFGS: 175 15:38:09 -735.440351 6.4250 BFGS: 176 15:38:09 -736.154994 6.3748 BFGS: 177 15:38:09 -736.870932 6.3297 BFGS: 178 15:38:09 -737.588716 6.2860 BFGS: 179 15:38:09 -738.300132 6.2365 BFGS: 180 15:38:10 -739.032496 6.1964 BFGS: 181 15:38:10 -739.694952 6.1415 BFGS: 182 15:38:10 -740.319980 6.0631 BFGS: 183 15:38:10 -740.943457 5.9940 BFGS: 184 15:38:10 -741.554960 5.9173 BFGS: 185 15:38:10 -742.158938 5.8407 BFGS: 186 15:38:10 -742.753870 5.7635 BFGS: 187 15:38:11 -743.340453 5.6854 BFGS: 188 15:38:11 -743.919160 5.6060 BFGS: 189 15:38:11 -744.490982 5.5276 BFGS: 190 15:38:11 -745.054570 5.4470 BFGS: 191 15:38:11 -745.612257 5.3708 BFGS: 192 15:38:11 -746.161955 5.2895 BFGS: 193 15:38:11 -746.707451 5.2099 BFGS: 194 15:38:11 -747.247114 5.1291 BFGS: 195 15:38:11 -747.782100 5.0496 BFGS: 196 15:38:11 -748.312335 4.9694 BFGS: 197 15:38:11 -748.838717 4.8903 BFGS: 198 15:38:12 -749.361434 4.8108 BFGS: 199 15:38:12 -749.881257 4.7324 BFGS: 200 15:38:12 -750.398607 4.6559 BFGS: 201 15:38:12 -750.912354 4.5781 BFGS: 202 15:38:12 -751.426344 4.5008 BFGS: 203 15:38:12 -751.940041 4.4245 BFGS: 204 15:38:13 -752.454430 4.3526 BFGS: 205 15:38:13 -752.968344 4.2775 BFGS: 206 15:38:13 -753.485582 4.2032 BFGS: 207 15:38:13 -754.008185 4.1304 BFGS: 208 15:38:13 -754.542493 4.0626 BFGS: 209 15:38:13 -755.170568 4.0021 BFGS: 210 15:38:13 -755.671810 4.0754 BFGS: 211 15:38:13 -756.170128 4.1806 BFGS: 212 15:38:13 -756.669919 4.2908 BFGS: 213 15:38:13 -757.171291 4.4052 BFGS: 214 15:38:13 -757.675496 4.5256 BFGS: 215 15:38:13 -758.182730 4.6520 BFGS: 216 15:38:13 -758.694502 4.7859 BFGS: 217 15:38:13 -759.211723 4.9283 BFGS: 218 15:38:14 -759.730068 5.0720 BFGS: 219 15:38:14 -760.261459 5.2358 BFGS: 220 15:38:14 -760.803675 5.4135 BFGS: 221 15:38:14 -761.356221 5.6055 BFGS: 222 15:38:14 -761.929601 5.8231 BFGS: 223 15:38:14 -762.517935 6.0607 BFGS: 224 15:38:14 -763.140815 6.3454 BFGS: 225 15:38:14 -763.794416 6.6753 BFGS: 226 15:38:14 -764.316032 6.9177 BFGS: 227 15:38:14 -764.915496 7.3138 BFGS: 228 15:38:14 -765.444866 7.7003 BFGS: 229 15:38:14 -766.283841 8.3043 BFGS: 230 15:38:14 -767.348814 9.0739 BFGS: 231 15:38:14 -768.313939 9.7132 BFGS: 232 15:38:14 -768.863012 10.0121 BFGS: 233 15:38:14 -770.383712 10.9961 BFGS: 234 15:38:14 -772.391388 12.1816 BFGS: 235 15:38:14 -775.035998 13.4272 BFGS: 236 15:38:14 -778.232083 14.6736 BFGS: 237 15:38:14 -781.545000 15.5225 BFGS: 238 15:38:14 -785.084926 16.3229 BFGS: 239 15:38:14 -788.533375 16.4694 BFGS: 240 15:38:14 -791.939873 16.2921 BFGS: 241 15:38:14 -795.291067 15.8673 BFGS: 242 15:38:14 -798.456439 15.1600 BFGS: 243 15:38:15 -801.368728 14.6516 BFGS: 244 15:38:15 -804.017969 17.3067 BFGS: 245 15:38:15 -806.190071 18.9684 BFGS: 246 15:38:15 -807.822986 20.1505 BFGS: 247 15:38:15 -809.000670 20.5563 BFGS: 248 15:38:15 -810.184529 21.0545 BFGS: 249 15:38:15 -811.159724 21.1481 BFGS: 250 15:38:15 -812.185092 21.3105 BFGS: 251 15:38:15 -813.137995 21.2875 BFGS: 252 15:38:15 -814.115060 21.2616 BFGS: 253 15:38:15 -815.058159 21.1705 BFGS: 254 15:38:15 -816.007606 21.0631 BFGS: 255 15:38:15 -816.951524 20.9218 BFGS: 256 15:38:15 -817.899012 20.7656 BFGS: 257 15:38:15 -818.846658 20.5914 BFGS: 258 15:38:15 -819.797024 20.4059 BFGS: 259 15:38:15 -820.749022 20.2097 BFGS: 260 15:38:15 -821.703219 20.0055 BFGS: 261 15:38:15 -822.659278 19.7942 BFGS: 262 15:38:15 -823.600736 19.5873 BFGS: 263 15:38:15 -824.561540 19.3644 BFGS: 264 15:38:15 -825.522069 19.1379 BFGS: 265 15:38:15 -826.485091 18.9076 BFGS: 266 15:38:15 -827.439207 18.6792 BFGS: 267 15:38:15 -828.405283 18.4428 BFGS: 268 15:38:16 -829.372574 18.2040 BFGS: 269 15:38:16 -830.342201 17.9627 BFGS: 270 15:38:16 -831.302143 17.7291 BFGS: 271 15:38:16 -832.275181 17.4832 BFGS: 272 15:38:16 -833.249770 17.2361 BFGS: 273 15:38:16 -834.227607 16.9868 BFGS: 274 15:38:16 -835.208176 16.7362 BFGS: 275 15:38:16 -836.183331 16.4871 BFGS: 276 15:38:16 -837.174937 16.2348 BFGS: 277 15:38:16 -838.137856 15.9916 BFGS: 278 15:38:16 -839.130338 15.7362 BFGS: 279 15:38:16 -840.125622 15.4792 BFGS: 280 15:38:16 -841.127643 15.2221 BFGS: 281 15:38:16 -842.132487 14.9632 BFGS: 282 15:38:16 -843.143982 14.7029 BFGS: 283 15:38:16 -844.161298 14.4417 BFGS: 284 15:38:16 -845.185581 14.1793 BFGS: 285 15:38:16 -846.217250 13.9156 BFGS: 286 15:38:16 -847.257456 13.6506 BFGS: 287 15:38:16 -848.307259 13.3875 BFGS: 288 15:38:16 -849.391899 13.1108 BFGS: 289 15:38:16 -850.469752 12.8391 BFGS: 290 15:38:16 -851.564319 12.5647 BFGS: 291 15:38:16 -852.669077 12.2883 BFGS: 292 15:38:17 -853.799706 12.0076 BFGS: 293 15:38:17 -854.957518 11.7214 BFGS: 294 15:38:17 -856.150601 11.4275 BFGS: 295 15:38:17 -857.388330 11.1241 BFGS: 296 15:38:17 -858.676886 10.8121 BFGS: 297 15:38:17 -860.034068 10.4829 BFGS: 298 15:38:17 -861.390154 10.1533 BFGS: 299 15:38:17 -862.750942 9.8244 BFGS: 300 15:38:17 -864.126460 9.4916 BFGS: 301 15:38:17 -865.531265 9.1566 BFGS: 302 15:38:17 -866.976586 9.0581 BFGS: 303 15:38:17 -868.486209 8.9683 BFGS: 304 15:38:17 -870.035045 8.8857 BFGS: 305 15:38:17 -871.664873 8.8053 BFGS: 306 15:38:17 -873.390407 8.7254 BFGS: 307 15:38:17 -875.221238 8.6477 BFGS: 308 15:38:17 -877.160746 8.5741 BFGS: 309 15:38:17 -879.237766 8.5023 BFGS: 310 15:38:17 -881.458806 8.4275 BFGS: 311 15:38:17 -883.897248 8.3472 BFGS: 312 15:38:17 -886.406991 8.2668 BFGS: 313 15:38:17 -888.605567 8.3726 BFGS: 314 15:38:17 -890.802517 8.4478 BFGS: 315 15:38:18 -892.351881 8.4662 BFGS: 316 15:38:18 -894.151587 8.4117 BFGS: 317 15:38:18 -895.937021 8.3966 BFGS: 318 15:38:18 -897.669858 8.3713 BFGS: 319 15:38:18 -899.289543 8.3305 BFGS: 320 15:38:18 -900.678667 8.2692 BFGS: 321 15:38:18 -901.775465 8.1891 BFGS: 322 15:38:18 -902.637581 8.1017 BFGS: 323 15:38:18 -903.404466 8.0155 BFGS: 324 15:38:18 -904.143898 7.9295 BFGS: 325 15:38:18 -904.875182 7.8439 BFGS: 326 15:38:18 -905.610011 7.8012 BFGS: 327 15:38:18 -906.355289 7.7612 BFGS: 328 15:38:18 -907.115676 7.7291 BFGS: 329 15:38:18 -907.894657 7.8102 BFGS: 330 15:38:18 -908.695083 7.8856 BFGS: 331 15:38:18 -909.519496 7.9558 BFGS: 332 15:38:18 -910.370397 8.0170 BFGS: 333 15:38:18 -911.248394 8.0770 BFGS: 334 15:38:19 -912.159395 8.1326 BFGS: 335 15:38:19 -913.105397 8.1837 BFGS: 336 15:38:19 -914.090502 8.2303 BFGS: 337 15:38:19 -915.119676 8.2683 BFGS: 338 15:38:19 -916.195683 8.3055 BFGS: 339 15:38:19 -917.321638 8.3379 BFGS: 340 15:38:19 -918.456039 8.3636 BFGS: 341 15:38:19 -919.602398 8.3830 BFGS: 342 15:38:19 -920.761438 8.3964 BFGS: 343 15:38:19 -921.934337 8.4041 BFGS: 344 15:38:19 -923.122126 8.4065 BFGS: 345 15:38:19 -924.325376 8.4037 BFGS: 346 15:38:19 -925.545806 8.3968 BFGS: 347 15:38:19 -926.783634 8.3868 BFGS: 348 15:38:19 -928.039413 8.3725 BFGS: 349 15:38:19 -929.314800 8.3563 BFGS: 350 15:38:19 -930.606899 8.3380 BFGS: 351 15:38:19 -931.918164 8.3200 BFGS: 352 15:38:19 -933.246115 8.3028 BFGS: 353 15:38:19 -934.589316 8.2879 BFGS: 354 15:38:19 -935.944095 8.2770 BFGS: 355 15:38:19 -937.306319 8.2720 BFGS: 356 15:38:19 -938.670692 8.2748 BFGS: 357 15:38:20 -940.032336 8.2959 BFGS: 358 15:38:20 -941.111952 8.3155 BFGS: 359 15:38:20 -942.015769 8.3449 BFGS: 360 15:38:20 -942.810997 8.3686 BFGS: 361 15:38:20 -943.529556 8.3960 BFGS: 362 15:38:20 -944.197690 8.4239 BFGS: 363 15:38:20 -944.831079 8.4526 BFGS: 364 15:38:20 -945.440588 8.4817 BFGS: 365 15:38:20 -946.033402 8.5111 BFGS: 366 15:38:20 -946.614493 8.5410 BFGS: 367 15:38:20 -947.187260 8.5713 BFGS: 368 15:38:20 -947.754820 8.6020 BFGS: 369 15:38:20 -948.318740 8.6332 BFGS: 370 15:38:20 -948.880980 8.6646 BFGS: 371 15:38:20 -949.442270 8.6988 BFGS: 372 15:38:20 -950.004653 8.7322 BFGS: 373 15:38:20 -950.566487 8.7685 BFGS: 374 15:38:20 -951.132336 8.8046 BFGS: 375 15:38:20 -951.697317 8.8372 BFGS: 376 15:38:20 -952.266901 8.8704 BFGS: 377 15:38:20 -952.834301 8.9029 BFGS: 378 15:38:20 -953.408306 8.9326 BFGS: 379 15:38:21 -953.976028 8.9656 BFGS: 380 15:38:21 -954.555666 8.9936 BFGS: 381 15:38:21 -955.123985 9.0284 BFGS: 382 15:38:21 -955.715281 9.0627 BFGS: 383 15:38:21 -956.299213 9.0979 BFGS: 384 15:38:21 -956.932671 9.1324 BFGS: 385 15:38:21 -957.534295 9.1653 BFGS: 386 15:38:21 -958.177024 9.2006 BFGS: 387 15:38:21 -958.786705 9.2355 BFGS: 388 15:38:21 -959.513110 9.2316 BFGS: 389 15:38:21 -960.206249 9.2267 BFGS: 390 15:38:21 -960.922672 9.2279 BFGS: 391 15:38:21 -961.708285 9.2152 BFGS: 392 15:38:21 -962.546387 9.2307 BFGS: 393 15:38:21 -963.458817 9.1950 BFGS: 394 15:38:21 -964.371601 9.1467 BFGS: 395 15:38:21 -965.433168 9.2422 BFGS: 396 15:38:21 -966.475302 9.2730 BFGS: 397 15:38:21 -967.594754 9.2349 BFGS: 398 15:38:21 -968.724626 9.2646 BFGS: 399 15:38:21 -969.827653 9.3148 BFGS: 400 15:38:22 -971.061167 9.2864 BFGS: 401 15:38:22 -972.336607 9.2420 BFGS: 402 15:38:22 -973.670355 9.1929 BFGS: 403 15:38:22 -975.039380 9.1357 BFGS: 404 15:38:22 -976.452688 9.0722 BFGS: 405 15:38:23 -977.899135 9.0012 BFGS: 406 15:38:23 -979.381186 8.9231 BFGS: 407 15:38:23 -980.891843 8.8377 BFGS: 408 15:38:23 -982.430165 8.7453 BFGS: 409 15:38:23 -983.990518 8.6458 BFGS: 410 15:38:24 -985.571332 8.5459 BFGS: 411 15:38:24 -987.166867 8.4330 BFGS: 412 15:38:24 -988.771559 8.3216 BFGS: 413 15:38:24 -990.379084 8.1957 BFGS: 414 15:38:24 -991.986827 8.0678 BFGS: 415 15:38:25 -993.588982 7.9289 BFGS: 416 15:38:25 -995.180166 7.8984 BFGS: 417 15:38:25 -996.753517 7.9845 BFGS: 418 15:38:25 -998.301900 8.0618 BFGS: 419 15:38:25 -999.824200 8.1230 BFGS: 420 15:38:25 -1001.307709 8.1728 BFGS: 421 15:38:25 -1002.717868 8.2135 BFGS: 422 15:38:26 -1004.085235 8.2434 BFGS: 423 15:38:26 -1005.414883 8.2645 BFGS: 424 15:38:26 -1006.710134 8.2774 BFGS: 425 15:38:26 -1007.972896 8.2830 BFGS: 426 15:38:26 -1009.205508 8.2820 BFGS: 427 15:38:26 -1010.409566 8.2791 BFGS: 428 15:38:26 -1011.588356 8.2668 BFGS: 429 15:38:26 -1012.739432 8.2514 BFGS: 430 15:38:26 -1013.869896 8.2316 BFGS: 431 15:38:26 -1014.977104 8.2078 BFGS: 432 15:38:26 -1016.065680 8.1798 BFGS: 433 15:38:27 -1017.133833 8.1506 BFGS: 434 15:38:27 -1018.185658 8.1204 BFGS: 435 15:38:27 -1019.220704 8.0861 BFGS: 436 15:38:27 -1020.241418 8.0491 BFGS: 437 15:38:27 -1021.246655 8.0125 BFGS: 438 15:38:27 -1022.238564 7.9718 BFGS: 439 15:38:27 -1023.213576 7.9337 BFGS: 440 15:38:27 -1024.180849 7.8893 BFGS: 441 15:38:27 -1025.130417 7.8505 BFGS: 442 15:38:27 -1026.075963 7.8017 BFGS: 443 15:38:27 -1027.001434 7.7642 BFGS: 444 15:38:27 -1027.928954 7.7095 BFGS: 445 15:38:27 -1028.830620 7.6750 BFGS: 446 15:38:27 -1029.739990 7.6153 BFGS: 447 15:38:27 -1030.621579 7.5806 BFGS: 448 15:38:27 -1031.510912 7.5221 BFGS: 449 15:38:27 -1032.376815 7.4820 BFGS: 450 15:38:27 -1033.244498 7.4276 BFGS: 451 15:38:28 -1034.096497 7.3822 BFGS: 452 15:38:28 -1034.945624 7.3313 BFGS: 453 15:38:28 -1035.783905 7.2810 BFGS: 454 15:38:28 -1036.615022 7.2300 BFGS: 455 15:38:28 -1037.437486 7.1786 BFGS: 456 15:38:28 -1038.252303 7.1258 BFGS: 457 15:38:28 -1039.056275 7.0728 BFGS: 458 15:38:28 -1039.856131 7.0192 BFGS: 459 15:38:28 -1040.645509 6.9650 BFGS: 460 15:38:28 -1041.427588 6.9302 BFGS: 461 15:38:28 -1042.202037 6.9371 BFGS: 462 15:38:28 -1042.969701 6.9454 BFGS: 463 15:38:28 -1043.728339 6.9489 BFGS: 464 15:38:28 -1044.480710 6.9561 BFGS: 465 15:38:28 -1045.223645 6.9588 BFGS: 466 15:38:28 -1045.961457 6.9657 BFGS: 467 15:38:28 -1046.687429 6.9659 BFGS: 468 15:38:28 -1047.410091 6.9723 BFGS: 469 15:38:28 -1048.118989 6.9713 BFGS: 470 15:38:28 -1048.826870 6.9772 BFGS: 471 15:38:28 -1049.520698 6.9735 BFGS: 472 15:38:29 -1050.213196 6.9779 BFGS: 473 15:38:29 -1050.891651 6.9736 BFGS: 474 15:38:29 -1051.568426 6.9767 BFGS: 475 15:38:29 -1052.230895 6.9703 BFGS: 476 15:38:29 -1052.892327 6.9718 BFGS: 477 15:38:29 -1053.539097 6.9636 BFGS: 478 15:38:29 -1054.186196 6.9643 BFGS: 479 15:38:29 -1054.818222 6.9556 BFGS: 480 15:38:29 -1055.451059 6.9544 BFGS: 481 15:38:29 -1056.069984 6.9434 BFGS: 482 15:38:29 -1056.690219 6.9403 BFGS: 483 15:38:29 -1057.297296 6.9292 BFGS: 484 15:38:29 -1057.906173 7.0613 BFGS: 485 15:38:29 -1058.503031 7.3463 BFGS: 486 15:38:29 -1059.103000 7.6315 BFGS: 487 15:38:29 -1059.693942 7.9194 BFGS: 488 15:38:29 -1060.287127 8.2107 BFGS: 489 15:38:29 -1060.876005 8.4976 BFGS: 490 15:38:29 -1061.464999 8.7908 BFGS: 491 15:38:29 -1062.058887 9.0804 BFGS: 492 15:38:29 -1062.649936 9.3812 BFGS: 493 15:38:30 -1063.256518 9.6748 BFGS: 494 15:38:30 -1063.858904 9.9797 BFGS: 495 15:38:30 -1064.483417 10.2776 BFGS: 496 15:38:30 -1065.105339 10.5859 BFGS: 497 15:38:30 -1065.752884 10.8818 BFGS: 498 15:38:30 -1066.395300 11.1908 BFGS: 499 15:38:30 -1067.052692 11.4883 BFGS: 500 15:38:30 -1067.685476 11.7876 BFGS: 501 15:38:30 -1068.302352 12.0628 BFGS: 502 15:38:30 -1068.844985 12.3263 BFGS: 503 15:38:30 -1069.311864 12.5311 BFGS: 504 15:38:30 -1069.670400 12.6860 BFGS: 505 15:38:30 -1070.027028 12.6707 BFGS: 506 15:38:30 -1070.419927 12.5566 BFGS: 507 15:38:30 -1070.879586 12.2104 BFGS: 508 15:38:30 -1071.157332 11.9154 BFGS: 509 15:38:30 -1071.338558 11.6387 BFGS: 510 15:38:30 -1071.517057 11.2065 BFGS: 511 15:38:30 -1071.692189 10.8620 BFGS: 512 15:38:30 -1071.880015 10.4967 BFGS: 513 15:38:30 -1072.085987 10.1530 BFGS: 514 15:38:31 -1072.295838 9.8289 BFGS: 515 15:38:31 -1072.504341 9.5330 BFGS: 516 15:38:31 -1072.710974 9.2599 BFGS: 517 15:38:31 -1072.917871 9.0081 BFGS: 518 15:38:31 -1073.126220 9.1179 BFGS: 519 15:38:31 -1073.336898 9.3707 BFGS: 520 15:38:31 -1073.549438 9.6590 BFGS: 521 15:38:31 -1073.763223 9.9775 BFGS: 522 15:38:31 -1073.977112 10.3259 BFGS: 523 15:38:31 -1074.189760 10.7007 BFGS: 524 15:38:31 -1074.399577 11.1077 BFGS: 525 15:38:31 -1074.605305 11.5382 BFGS: 526 15:38:31 -1074.806654 12.0075 BFGS: 527 15:38:31 -1075.003807 12.5102 BFGS: 528 15:38:31 -1075.199436 13.0550 BFGS: 529 15:38:31 -1075.376222 13.5495 BFGS: 530 15:38:31 -1075.540207 13.9521 BFGS: 531 15:38:31 -1075.709763 14.2000 BFGS: 532 15:38:31 -1075.902877 14.2628 BFGS: 533 15:38:31 -1076.129418 14.0608 BFGS: 534 15:38:32 -1076.369935 13.5564 BFGS: 535 15:38:32 -1076.530072 12.9873 BFGS: 536 15:38:32 -1076.648962 12.4191 BFGS: 537 15:38:32 -1076.735778 11.8292 BFGS: 538 15:38:32 -1076.792226 11.2295 BFGS: 539 15:38:32 -1076.815874 10.9151 BFGS: 540 15:38:32 -1076.831485 10.6949 BFGS: 541 15:38:32 -1076.840167 10.6185 BFGS: 542 15:38:32 -1076.847254 10.6288 BFGS: 543 15:38:32 -1076.851096 10.6795 BFGS: 544 15:38:32 -1076.853884 10.7599 BFGS: 545 15:38:32 -1076.855162 10.7914 BFGS: 546 15:38:32 -1076.855838 10.8041 BFGS: 547 15:38:32 -1076.856088 10.8000 BFGS: 548 15:38:32 -1076.856260 10.7863 BFGS: 549 15:38:32 -1076.856308 10.7831 BFGS: 550 15:38:32 -1076.856648 10.7599 BFGS: 551 15:38:32 -1076.857245 10.7397 BFGS: 552 15:38:32 -1076.858993 10.6943 BFGS: 553 15:38:32 -1076.863274 10.6346 BFGS: 554 15:38:32 -1076.874589 10.5238 BFGS: 555 15:38:33 -1076.903699 10.3519 BFGS: 556 15:38:33 -1076.979133 10.0376 BFGS: 557 15:38:33 -1077.171544 9.4845 BFGS: 558 15:38:33 -1077.647707 8.4867 BFGS: 559 15:38:33 -1078.445073 7.3340 BFGS: 560 15:38:33 -1079.724988 6.7282 BFGS: 561 15:38:33 -1080.448200 6.3063 BFGS: 562 15:38:33 -1081.028040 5.9508 BFGS: 563 15:38:33 -1081.537816 5.6292 BFGS: 564 15:38:33 -1082.002838 5.3290 BFGS: 565 15:38:33 -1082.434329 5.0425 BFGS: 566 15:38:33 -1082.838164 4.7657 BFGS: 567 15:38:33 -1083.217553 4.4956 BFGS: 568 15:38:33 -1083.574323 4.2304 BFGS: 569 15:38:33 -1083.909496 3.9688 BFGS: 570 15:38:33 -1084.223644 3.7101 BFGS: 571 15:38:33 -1084.517079 3.4538 BFGS: 572 15:38:33 -1084.790025 3.1994 BFGS: 573 15:38:33 -1085.041295 2.9493 BFGS: 574 15:38:33 -1085.273238 2.6997 BFGS: 575 15:38:34 -1085.485237 2.4509 BFGS: 576 15:38:34 -1085.677219 2.2036 BFGS: 577 15:38:34 -1085.849191 1.9579 BFGS: 578 15:38:34 -1086.001219 1.7138 BFGS: 579 15:38:34 -1086.133472 1.4725 BFGS: 580 15:38:34 -1086.245457 1.2338 BFGS: 581 15:38:34 -1086.337743 1.0020 BFGS: 582 15:38:34 -1086.411384 0.7679 BFGS: 583 15:38:34 -1086.465879 0.5338 BFGS: 584 15:38:34 -1086.501163 0.3007 BFGS: 585 15:38:34 -1086.517052 0.0755 BFGS: 586 15:38:34 -1086.518092 0.0072 BFGS: 587 15:38:34 -1086.518100 0.0053 BFGS: 588 15:38:34 -1086.518105 0.0013 BFGS: 589 15:38:34 -1086.518105 0.0004 BFGS: 590 15:38:34 -1086.518105 0.0001 BFGS: 591 15:38:34 -1086.518105 0.0000 BFGS: 592 15:38:34 -1086.518105 0.0000 BFGS: 593 15:38:34 -1086.518105 0.0000 BFGS: 594 15:38:34 -1086.518105 0.0000 BFGS: 595 15:38:34 -1086.518105 0.0000 BFGS: 596 15:38:35 -1086.518105 0.0000 BFGS: 597 15:38:35 -1086.518105 0.0000 BFGS: 598 15:38:35 -1086.518105 0.0000 BFGS: 599 15:38:35 -1086.518105 0.0000 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