element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 11:38:32 -431.092446 12.143566 BFGS: 1 11:38:32 -432.830411 11.848962 BFGS: 2 11:38:32 -434.567143 11.747090 BFGS: 3 11:38:32 -436.258547 11.522052 BFGS: 4 11:38:32 -437.932892 11.362946 BFGS: 5 11:38:32 -439.567209 11.136529 BFGS: 6 11:38:32 -441.178889 10.972628 BFGS: 7 11:38:32 -442.745933 10.751915 BFGS: 8 11:38:32 -444.283087 10.539441 BFGS: 9 11:38:32 -445.780846 10.292357 BFGS: 10 11:38:32 -447.244519 10.057621 BFGS: 11 11:38:32 -448.667681 9.798589 BFGS: 12 11:38:32 -450.051184 9.528518 BFGS: 13 11:38:32 -451.395902 9.268092 BFGS: 14 11:38:32 -452.693461 8.962814 BFGS: 15 11:38:33 -453.949724 8.684144 BFGS: 16 11:38:33 -455.158375 8.372725 BFGS: 17 11:38:33 -456.319414 8.039465 BFGS: 18 11:38:33 -457.433363 7.733282 BFGS: 19 11:38:33 -458.491468 7.364878 BFGS: 20 11:38:33 -459.500179 7.030361 BFGS: 21 11:38:33 -460.452874 6.667541 BFGS: 22 11:38:33 -461.347081 6.260373 BFGS: 23 11:38:33 -462.191764 5.951325 BFGS: 24 11:38:33 -462.979855 5.525959 BFGS: 25 11:38:33 -463.707714 5.071877 BFGS: 26 11:38:33 -464.379145 4.707860 BFGS: 27 11:38:33 -464.977682 4.233669 BFGS: 28 11:38:33 -465.509438 3.759872 BFGS: 29 11:38:33 -465.985707 3.359734 BFGS: 30 11:38:33 -466.382619 2.853669 BFGS: 31 11:38:34 -466.705560 2.346668 BFGS: 32 11:38:34 -466.972236 1.902816 BFGS: 33 11:38:34 -467.158856 1.394499 BFGS: 34 11:38:34 -467.274947 0.860965 BFGS: 35 11:38:34 -467.324434 0.582304 BFGS: 36 11:38:34 -467.326494 0.589714 BFGS: 37 11:38:34 -467.334048 0.305668 BFGS: 38 11:38:34 -467.337060 0.364959 BFGS: 39 11:38:34 -467.344026 0.394446 BFGS: 40 11:38:34 -467.373519 0.832563 BFGS: 41 11:38:34 -467.420013 0.813888 BFGS: 42 11:38:34 -467.475344 0.781550 BFGS: 43 11:38:34 -467.488661 2.034730 BFGS: 44 11:38:34 -467.595136 1.383615 BFGS: 45 11:38:34 -467.697632 1.105603 BFGS: 46 11:38:35 -467.797752 1.300099 BFGS: 47 11:38:35 -467.905326 1.459587 BFGS: 48 11:38:35 -468.022059 1.610095 BFGS: 49 11:38:35 -468.148541 1.758592 BFGS: 50 11:38:35 -468.284974 1.905570 BFGS: 51 11:38:35 -468.431412 2.054091 BFGS: 52 11:38:35 -468.587938 2.202608 BFGS: 53 11:38:35 -468.754558 2.352953 BFGS: 54 11:38:35 -468.931333 2.503933 BFGS: 55 11:38:35 -469.118273 2.656639 BFGS: 56 11:38:35 -469.315474 2.815422 BFGS: 57 11:38:35 -469.522749 2.968315 BFGS: 58 11:38:35 -469.740628 3.125196 BFGS: 59 11:38:36 -469.969072 3.303904 BFGS: 60 11:38:36 -470.206753 3.455569 BFGS: 61 11:38:36 -470.456257 3.616597 BFGS: 62 11:38:36 -470.716222 3.779487 BFGS: 63 11:38:36 -470.986766 3.944357 BFGS: 64 11:38:36 -471.268181 4.111174 BFGS: 65 11:38:36 -471.566566 4.293789 BFGS: 66 11:38:36 -471.870434 4.463845 BFGS: 67 11:38:36 -472.185461 4.636769 BFGS: 68 11:38:36 -472.511502 4.812084 BFGS: 69 11:38:36 -472.848715 4.989673 BFGS: 70 11:38:36 -473.197433 5.180596 BFGS: 71 11:38:37 -473.557379 5.382857 BFGS: 72 11:38:37 -473.928995 5.564157 BFGS: 73 11:38:37 -474.314704 5.753782 BFGS: 74 11:38:37 -474.712463 5.946319 BFGS: 75 11:38:37 -475.122910 6.140605 BFGS: 76 11:38:37 -475.547943 6.342917 BFGS: 77 11:38:37 -475.984562 6.545747 BFGS: 78 11:38:37 -476.434957 6.752903 BFGS: 79 11:38:37 -476.899563 6.964597 BFGS: 80 11:38:37 -477.379041 7.179974 BFGS: 81 11:38:37 -477.876123 7.415164 BFGS: 82 11:38:37 -478.389241 7.645860 BFGS: 83 11:38:37 -478.920341 7.882448 BFGS: 84 11:38:37 -479.469263 8.124071 BFGS: 85 11:38:37 -480.039307 8.387256 BFGS: 86 11:38:38 -480.630090 8.646923 BFGS: 87 11:38:38 -481.245923 8.917156 BFGS: 88 11:38:38 -481.888350 9.198538 BFGS: 89 11:38:38 -482.560638 9.492747 BFGS: 90 11:38:38 -483.266745 9.801551 BFGS: 91 11:38:38 -484.011584 10.126862 BFGS: 92 11:38:38 -484.801261 10.470744 BFGS: 93 11:38:38 -485.643344 10.835338 BFGS: 94 11:38:38 -486.547147 11.228004 BFGS: 95 11:38:38 -487.524388 11.639700 BFGS: 96 11:38:38 -488.588109 12.085370 BFGS: 97 11:38:38 -489.756553 12.560170 BFGS: 98 11:38:38 -491.042814 13.041169 BFGS: 99 11:38:38 -492.460144 13.536082 BFGS: 100 11:38:38 -494.025320 14.023893 BFGS: 101 11:38:38 -495.745375 14.488511 BFGS: 102 11:38:38 -497.622813 14.912200 BFGS: 103 11:38:38 -499.665191 15.321036 BFGS: 104 11:38:38 -501.736277 15.637014 BFGS: 105 11:38:39 -503.257687 15.826067 BFGS: 106 11:38:39 -504.434965 15.991457 BFGS: 107 11:38:39 -505.485890 16.162025 BFGS: 108 11:38:39 -506.492679 16.322466 BFGS: 109 11:38:39 -507.489847 16.480055 BFGS: 110 11:38:39 -508.485733 16.616710 BFGS: 111 11:38:39 -509.484445 16.749324 BFGS: 112 11:38:39 -510.485491 16.869153 BFGS: 113 11:38:39 -511.487464 16.985420 BFGS: 114 11:38:39 -512.488767 17.096270 BFGS: 115 11:38:39 -513.486759 17.191932 BFGS: 116 11:38:39 -514.481336 17.280456 BFGS: 117 11:38:39 -515.470411 17.367189 BFGS: 118 11:38:39 -516.451959 17.449617 BFGS: 119 11:38:39 -517.425646 17.515378 BFGS: 120 11:38:39 -518.393328 17.574970 BFGS: 121 11:38:39 -519.356208 17.633880 BFGS: 122 11:38:39 -520.315448 17.672418 BFGS: 123 11:38:40 -521.273415 17.702031 BFGS: 124 11:38:40 -522.229929 17.721342 BFGS: 125 11:38:40 -523.185018 17.735692 BFGS: 126 11:38:40 -524.137738 17.738907 BFGS: 127 11:38:40 -525.087600 17.726638 BFGS: 128 11:38:40 -526.034814 17.709922 BFGS: 129 11:38:40 -526.978542 17.678355 BFGS: 130 11:38:40 -527.919830 17.638578 BFGS: 131 11:38:40 -528.858963 17.591083 BFGS: 132 11:38:40 -529.796563 17.536395 BFGS: 133 11:38:40 -530.733182 17.474792 BFGS: 134 11:38:40 -531.669226 17.416084 BFGS: 135 11:38:40 -532.605107 17.465139 BFGS: 136 11:38:40 -533.540990 18.122066 BFGS: 137 11:38:40 -534.475839 18.766918 BFGS: 138 11:38:40 -535.410621 19.403118 BFGS: 139 11:38:40 -536.347720 20.016710 BFGS: 140 11:38:41 -537.278379 20.661742 BFGS: 141 11:38:41 -538.206103 21.294680 BFGS: 142 11:38:41 -539.130447 21.916869 BFGS: 143 11:38:41 -540.051223 22.524804 BFGS: 144 11:38:41 -540.968159 23.116926 BFGS: 145 11:38:41 -541.881163 23.692091 BFGS: 146 11:38:41 -542.790000 24.250092 BFGS: 147 11:38:41 -543.694795 24.790366 BFGS: 148 11:38:41 -544.595696 25.313770 BFGS: 149 11:38:41 -545.493079 25.822915 BFGS: 150 11:38:41 -546.387219 26.316668 BFGS: 151 11:38:41 -547.278694 26.796865 BFGS: 152 11:38:41 -548.168028 27.266749 BFGS: 153 11:38:41 -549.055753 27.729212 BFGS: 154 11:38:41 -549.943005 28.182231 BFGS: 155 11:38:41 -550.829108 28.644512 BFGS: 156 11:38:41 -551.715867 29.122135 BFGS: 157 11:38:42 -552.606149 29.586842 BFGS: 158 11:38:42 -553.500134 30.067347 BFGS: 159 11:38:42 -554.397171 30.573637 BFGS: 160 11:38:42 -555.301213 31.072534 BFGS: 161 11:38:42 -556.208872 31.589791 BFGS: 162 11:38:42 -557.122183 32.113974 BFGS: 163 11:38:42 -558.040613 32.649111 BFGS: 164 11:38:42 -558.963766 33.193623 BFGS: 165 11:38:42 -559.891184 33.748483 BFGS: 166 11:38:42 -560.822582 34.312144 BFGS: 167 11:38:42 -561.757682 34.883583 BFGS: 168 11:38:42 -562.696477 35.461068 BFGS: 169 11:38:42 -563.638524 36.040686 BFGS: 170 11:38:42 -564.583123 36.630102 BFGS: 171 11:38:42 -565.531741 37.211351 BFGS: 172 11:38:42 -566.483889 37.796876 BFGS: 173 11:38:42 -567.440440 38.374020 BFGS: 174 11:38:42 -568.403093 38.937209 BFGS: 175 11:38:42 -569.369798 39.500305 BFGS: 176 11:38:42 -570.341326 40.059830 BFGS: 177 11:38:43 -571.319850 40.595990 BFGS: 178 11:38:43 -572.305081 41.128980 BFGS: 179 11:38:43 -573.301648 41.608616 BFGS: 180 11:38:43 -574.307574 42.051381 BFGS: 181 11:38:43 -575.310533 42.598614 BFGS: 182 11:38:43 -576.328400 43.029937 BFGS: 183 11:38:43 -577.346967 43.559230 BFGS: 184 11:38:44 -578.377527 43.980623 BFGS: 185 11:38:44 -579.413144 44.452262 BFGS: 186 11:38:44 -580.459884 44.855492 BFGS: 187 11:38:44 -581.511929 45.294478 BFGS: 188 11:38:44 -582.573623 45.680844 BFGS: 189 11:38:44 -583.638289 46.110441 BFGS: 190 11:38:44 -584.710862 46.497760 BFGS: 191 11:38:44 -585.787249 46.911854 BFGS: 192 11:38:44 -586.870777 47.293321 BFGS: 193 11:38:44 -587.958600 47.700085 BFGS: 194 11:38:44 -589.054994 48.059422 BFGS: 195 11:38:45 -590.156023 48.456771 BFGS: 196 11:38:45 -591.269785 48.801323 BFGS: 197 11:38:45 -592.393824 49.171264 BFGS: 198 11:38:45 -593.541238 49.460279 BFGS: 199 11:38:45 -594.709674 49.784769 BFGS: 200 11:38:45 -595.915833 49.974774 BFGS: 201 11:38:45 -597.155487 50.224723 BFGS: 202 11:38:45 -598.450196 50.327156 BFGS: 203 11:38:45 -599.796642 50.452783 BFGS: 204 11:38:45 -601.212805 50.413261 BFGS: 205 11:38:45 -602.680715 50.462609 BFGS: 206 11:38:46 -604.229660 50.312773 BFGS: 207 11:38:46 -605.836539 50.252619 BFGS: 208 11:38:46 -607.526865 50.013846 BFGS: 209 11:38:46 -609.281020 49.825983 BFGS: 210 11:38:46 -611.113882 49.525578 BFGS: 211 11:38:46 -613.015052 49.252519 BFGS: 212 11:38:46 -614.994922 48.904734 BFGS: 213 11:38:46 -617.033478 48.539264 BFGS: 214 11:38:46 -619.036611 48.163665 BFGS: 215 11:38:46 -621.013074 47.789384 BFGS: 216 11:38:46 -622.977579 47.386049 BFGS: 217 11:38:47 -624.941273 46.982192 BFGS: 218 11:38:47 -626.907938 46.598722 BFGS: 219 11:38:47 -628.885798 46.219994 BFGS: 220 11:38:47 -630.881670 45.840104 BFGS: 221 11:38:47 -632.897431 45.471873 BFGS: 222 11:38:47 -634.943092 45.057379 BFGS: 223 11:38:47 -637.017187 44.667087 BFGS: 224 11:38:47 -639.122719 44.282338 BFGS: 225 11:38:47 -641.260809 43.919246 BFGS: 226 11:38:48 -643.435926 43.548806 BFGS: 227 11:38:48 -645.647746 43.182822 BFGS: 228 11:38:48 -647.901874 42.800320 BFGS: 229 11:38:48 -650.189508 42.470584 BFGS: 230 11:38:48 -652.521397 42.054676 BFGS: 231 11:38:48 -654.889639 41.658015 BFGS: 232 11:38:48 -657.294022 41.207394 BFGS: 233 11:38:48 -659.730340 40.710672 BFGS: 234 11:38:48 -662.196038 40.119649 BFGS: 235 11:38:48 -664.683358 39.450536 BFGS: 236 11:38:48 -667.183414 38.672559 BFGS: 237 11:38:48 -669.691385 37.751346 BFGS: 238 11:38:48 -672.194899 36.665208 BFGS: 239 11:38:48 -674.669180 35.450468 BFGS: 240 11:38:49 -677.110364 33.919834 BFGS: 241 11:38:49 -679.491132 32.122845 BFGS: 242 11:38:49 -681.814616 29.924780 BFGS: 243 11:38:49 -684.142529 27.154164 BFGS: 244 11:38:49 -686.681867 23.665382 BFGS: 245 11:38:49 -688.952413 20.811144 BFGS: 246 11:38:49 -690.924410 19.395046 BFGS: 247 11:38:49 -692.728958 18.854464 BFGS: 248 11:38:49 -694.411012 18.728015 BFGS: 249 11:38:49 -696.013602 18.782964 BFGS: 250 11:38:49 -697.573745 18.910533 BFGS: 251 11:38:49 -699.122863 19.061372 BFGS: 252 11:38:49 -700.685863 19.189887 BFGS: 253 11:38:49 -702.282230 19.298488 BFGS: 254 11:38:49 -703.922043 19.366266 BFGS: 255 11:38:49 -705.608959 19.385059 BFGS: 256 11:38:49 -707.283706 19.372571 BFGS: 257 11:38:49 -708.956849 19.322140 BFGS: 258 11:38:49 -710.635743 19.217506 BFGS: 259 11:38:50 -712.325149 19.067706 BFGS: 260 11:38:50 -714.027808 18.886717 BFGS: 261 11:38:50 -715.737985 19.269681 BFGS: 262 11:38:50 -717.445092 19.716431 BFGS: 263 11:38:50 -719.122301 20.186687 BFGS: 264 11:38:50 -720.754167 20.677136 BFGS: 265 11:38:50 -722.324928 21.096565 BFGS: 266 11:38:50 -723.819508 21.435208 BFGS: 267 11:38:50 -725.252206 21.590685 BFGS: 268 11:38:50 -726.771939 21.494921 BFGS: 269 11:38:50 -728.294629 21.165888 BFGS: 270 11:38:50 -730.020146 21.751468 BFGS: 271 11:38:50 -732.002505 22.895727 BFGS: 272 11:38:50 -734.173062 24.150211 BFGS: 273 11:38:50 -736.436836 25.504824 BFGS: 274 11:38:50 -738.682425 26.870048 BFGS: 275 11:38:51 -740.823885 28.108648 BFGS: 276 11:38:51 -742.822667 29.160878 BFGS: 277 11:38:51 -744.708474 29.976093 BFGS: 278 11:38:51 -746.510734 30.563987 BFGS: 279 11:38:51 -748.264938 30.944811 BFGS: 280 11:38:51 -749.977723 31.144866 BFGS: 281 11:38:51 -751.677860 31.154992 BFGS: 282 11:38:51 -753.376805 31.035244 BFGS: 283 11:38:51 -755.062442 30.818545 BFGS: 284 11:38:51 -756.759213 30.429755 BFGS: 285 11:38:51 -758.424455 30.011490 BFGS: 286 11:38:51 -760.085236 29.473126 BFGS: 287 11:38:51 -761.702573 28.938175 BFGS: 288 11:38:51 -763.298543 28.321682 BFGS: 289 11:38:51 -764.840843 27.709969 BFGS: 290 11:38:51 -766.345838 27.048779 BFGS: 291 11:38:52 -767.778598 26.373732 BFGS: 292 11:38:52 -769.148515 25.670939 BFGS: 293 11:38:52 -770.443685 24.966042 BFGS: 294 11:38:52 -771.663253 24.237505 BFGS: 295 11:38:52 -772.810116 23.493106 BFGS: 296 11:38:52 -773.894046 22.827165 BFGS: 297 11:38:52 -774.930609 22.945719 BFGS: 298 11:38:52 -775.947351 23.017566 BFGS: 299 11:38:52 -776.960041 23.099621 BFGS: 300 11:38:52 -778.005416 23.121385 BFGS: 301 11:38:52 -779.090519 23.091967 BFGS: 302 11:38:52 -780.252329 22.956909 BFGS: 303 11:38:52 -781.491269 22.755957 BFGS: 304 11:38:52 -782.834855 22.417598 BFGS: 305 11:38:52 -784.239862 22.031108 BFGS: 306 11:38:52 -785.710431 21.434083 BFGS: 307 11:38:52 -787.118710 20.831394 BFGS: 308 11:38:53 -788.424748 19.765481 BFGS: 309 11:38:53 -789.522377 19.178924 BFGS: 310 11:38:53 -790.625119 17.376357 BFGS: 311 11:38:53 -791.873715 17.706988 BFGS: 312 11:38:53 -792.740430 15.089398 BFGS: 313 11:38:53 -793.346310 14.585901 BFGS: 314 11:38:53 -793.990668 14.130599 BFGS: 315 11:38:53 -794.621227 13.741991 BFGS: 316 11:38:53 -795.251174 13.158564 BFGS: 317 11:38:53 -796.082209 12.144643 BFGS: 318 11:38:53 -797.031443 11.468615 BFGS: 319 11:38:53 -797.991516 10.338882 BFGS: 320 11:38:53 -798.716924 10.427670 BFGS: 321 11:38:53 -799.322148 10.287321 BFGS: 322 11:38:53 -799.795379 10.114604 BFGS: 323 11:38:53 -800.214264 9.492766 BFGS: 324 11:38:53 -800.641908 9.691080 BFGS: 325 11:38:53 -801.041738 11.092072 BFGS: 326 11:38:53 -801.462435 11.726231 BFGS: 327 11:38:54 -802.049927 11.348451 BFGS: 328 11:38:54 -802.928894 8.956461 BFGS: 329 11:38:54 -803.755904 5.623372 BFGS: 330 11:38:54 -804.305460 6.205235 BFGS: 331 11:38:54 -804.795507 5.698201 BFGS: 332 11:38:54 -805.303535 4.217785 BFGS: 333 11:38:54 -805.768533 2.533665 BFGS: 334 11:38:54 -805.909606 2.097516 BFGS: 335 11:38:54 -805.952314 2.356435 BFGS: 336 11:38:54 -805.974788 2.397373 BFGS: 337 11:38:54 -805.994744 2.560084 BFGS: 338 11:38:54 -806.010972 2.924904 BFGS: 339 11:38:54 -806.024352 3.066680 BFGS: 340 11:38:54 -806.030257 3.087126 BFGS: 341 11:38:54 -806.032822 3.070492 BFGS: 342 11:38:54 -806.033542 3.052937 BFGS: 343 11:38:54 -806.045825 2.904984 BFGS: 344 11:38:55 -806.082203 2.537286 BFGS: 345 11:38:55 -806.181131 2.084861 BFGS: 346 11:38:55 -806.353745 2.482112 BFGS: 347 11:38:55 -806.511165 2.882085 BFGS: 348 11:38:55 -806.653980 3.299107 BFGS: 349 11:38:55 -806.759636 3.713225 BFGS: 350 11:38:55 -806.793543 3.937455 BFGS: 351 11:38:55 -806.801647 3.936345 BFGS: 352 11:38:55 -806.819999 3.971547 BFGS: 353 11:38:55 -806.833321 3.982524 BFGS: 354 11:38:55 -806.904635 4.073815 BFGS: 355 11:38:55 -807.032495 4.283120 BFGS: 356 11:38:55 -807.165189 4.485192 BFGS: 357 11:38:55 -807.307524 4.703956 BFGS: 358 11:38:55 -807.455123 4.977642 BFGS: 359 11:38:56 -807.599221 5.500682 BFGS: 360 11:38:56 -807.738622 6.025358 BFGS: 361 11:38:56 -807.867229 6.554219 BFGS: 362 11:38:56 -807.993351 6.980082 BFGS: 363 11:38:56 -808.119321 7.368774 BFGS: 364 11:38:56 -808.244510 7.759750 BFGS: 365 11:38:56 -808.363801 8.203191 BFGS: 366 11:38:56 -808.485797 8.594603 BFGS: 367 11:38:56 -808.605621 9.015119 BFGS: 368 11:38:56 -808.724637 9.425978 BFGS: 369 11:38:56 -808.842443 9.847589 BFGS: 370 11:38:56 -808.960088 10.262130 BFGS: 371 11:38:56 -809.074376 10.841617 BFGS: 372 11:38:56 -809.189954 11.461571 BFGS: 373 11:38:56 -809.306511 12.091907 BFGS: 374 11:38:56 -809.411186 12.745616 BFGS: 375 11:38:57 -809.528730 13.358301 BFGS: 376 11:38:57 -809.642431 14.008785 BFGS: 377 11:38:57 -809.757289 14.604900 BFGS: 378 11:38:57 -809.872040 15.258030 BFGS: 379 11:38:57 -809.988472 15.857416 BFGS: 380 11:38:57 -810.103618 16.498599 BFGS: 381 11:38:57 -810.220189 17.097101 BFGS: 382 11:38:57 -810.335445 17.730696 BFGS: 383 11:38:57 -810.452272 18.319558 BFGS: 384 11:38:57 -810.567868 18.949307 BFGS: 385 11:38:57 -810.682593 19.533696 BFGS: 386 11:38:57 -810.798587 20.162353 BFGS: 387 11:38:57 -810.913856 20.734070 BFGS: 388 11:38:57 -811.028677 21.372714 BFGS: 389 11:38:58 -811.143936 21.914803 BFGS: 390 11:38:58 -811.256887 22.554804 BFGS: 391 11:38:58 -811.373098 23.083399 BFGS: 392 11:38:58 -811.486478 23.720666 BFGS: 393 11:38:58 -811.601628 24.239149 BFGS: 394 11:38:58 -811.714815 24.866230 BFGS: 395 11:38:58 -811.830061 25.372196 BFGS: 396 11:38:58 -811.941137 25.992399 BFGS: 397 11:38:58 -812.055952 26.491464 BFGS: 398 11:38:58 -812.166487 27.100417 BFGS: 399 11:38:58 -812.280264 27.585364 BFGS: 400 11:38:58 -812.388540 28.178935 BFGS: 401 11:38:58 -812.501866 28.690762 BFGS: 402 11:38:58 -812.606824 29.246558 BFGS: 403 11:38:58 -812.718725 29.805176 BFGS: 404 11:38:58 -812.823831 30.288963 BFGS: 405 11:38:58 -812.932702 30.880982 BFGS: 406 11:38:59 -813.037501 31.335790 BFGS: 407 11:38:59 -813.143702 31.919401 BFGS: 408 11:38:59 -813.248999 32.369943 BFGS: 409 11:38:59 -813.349508 32.955931 BFGS: 410 11:38:59 -813.453705 33.421391 BFGS: 411 11:38:59 -813.555148 33.945297 BFGS: 412 11:38:59 -813.655895 34.437831 BFGS: 413 11:38:59 -813.757187 34.940539 BFGS: 414 11:38:59 -813.856874 35.425435 BFGS: 415 11:38:59 -813.954256 35.936351 BFGS: 416 11:38:59 -814.053258 36.418960 BFGS: 417 11:38:59 -814.149640 36.886458 BFGS: 418 11:38:59 -814.246388 37.396955 BFGS: 419 11:38:59 -814.340937 37.837203 BFGS: 420 11:38:59 -814.434940 38.375392 BFGS: 421 11:38:59 -814.528876 38.776940 BFGS: 422 11:38:59 -814.620468 39.308927 BFGS: 423 11:38:59 -814.712326 39.714535 BFGS: 424 11:39:00 -814.802646 40.226344 BFGS: 425 11:39:00 -814.893190 40.631489 BFGS: 426 11:39:00 -814.982544 41.136251 BFGS: 427 11:39:00 -815.070543 41.547928 BFGS: 428 11:39:00 -815.159523 42.045336 BFGS: 429 11:39:00 -815.244488 42.441817 BFGS: 430 11:39:00 -815.331913 42.940043 BFGS: 431 11:39:00 -815.416392 43.348670 BFGS: 432 11:39:00 -815.501643 43.820904 BFGS: 433 11:39:00 -815.584996 44.237402 BFGS: 434 11:39:00 -815.668193 44.708467 BFGS: 435 11:39:00 -815.750360 45.119563 BFGS: 436 11:39:00 -815.832118 45.580646 BFGS: 437 11:39:00 -815.912634 45.997802 BFGS: 438 11:39:00 -815.992495 46.461772 BFGS: 439 11:39:01 -816.071480 46.861981 BFGS: 440 11:39:01 -816.149359 47.341884 BFGS: 441 11:39:01 -816.226413 47.744636 BFGS: 442 11:39:01 -816.302406 48.225217 BFGS: 443 11:39:01 -816.378153 48.625594 BFGS: 444 11:39:01 -816.452802 49.097860 BFGS: 445 11:39:01 -816.526521 49.510693 BFGS: 446 11:39:01 -816.598726 49.975069 BFGS: 447 11:39:01 -816.671657 50.379473 BFGS: 448 11:39:01 -816.741181 50.856016 BFGS: 449 11:39:01 -816.813457 51.233778 BFGS: 450 11:39:01 -816.881132 51.720261 BFGS: 451 11:39:01 -816.951860 52.094850 BFGS: 452 11:39:01 -817.019391 52.556457 BFGS: 453 11:39:01 -817.088511 52.952414 BFGS: 454 11:39:01 -817.156395 53.382695 BFGS: 455 11:39:02 -817.225089 53.783325 BFGS: 456 11:39:02 -817.294623 54.202358 BFGS: 457 11:39:02 -817.364134 54.575938 BFGS: 458 11:39:02 -817.436228 55.003334 BFGS: 459 11:39:02 -817.507540 55.334804 BFGS: 460 11:39:02 -817.583222 55.756424 BFGS: 461 11:39:02 -817.658355 56.077267 BFGS: 462 11:39:02 -817.738968 56.472368 BFGS: 463 11:39:02 -817.821462 56.785646 BFGS: 464 11:39:02 -817.908721 57.158980 BFGS: 465 11:39:02 -818.000366 57.424471 BFGS: 466 11:39:02 -818.096870 57.785920 BFGS: 467 11:39:02 -818.200085 58.031223 BFGS: 468 11:39:02 -818.308374 58.357583 BFGS: 469 11:39:02 -818.423678 58.595674 BFGS: 470 11:39:02 -818.546099 58.866649 BFGS: 471 11:39:02 -818.675772 59.090636 BFGS: 472 11:39:03 -818.813657 59.313409 BFGS: 473 11:39:03 -818.956989 59.535105 BFGS: 474 11:39:03 -819.109777 59.715771 BFGS: 475 11:39:03 -819.268342 59.909905 BFGS: 476 11:39:03 -819.436440 60.058520 BFGS: 477 11:39:03 -819.610502 60.227715 BFGS: 478 11:39:03 -819.791729 60.347810 BFGS: 479 11:39:03 -819.978954 60.497754 BFGS: 480 11:39:03 -820.174982 60.596735 BFGS: 481 11:39:03 -820.375463 60.721999 BFGS: 482 11:39:03 -820.585211 60.794965 BFGS: 483 11:39:03 -820.799391 60.896537 BFGS: 484 11:39:03 -821.021637 60.951386 BFGS: 485 11:39:03 -821.249152 61.022639 BFGS: 486 11:39:03 -821.483841 61.059733 BFGS: 487 11:39:04 -821.724670 61.102233 BFGS: 488 11:39:04 -821.971597 61.122140 BFGS: 489 11:39:04 -822.225462 61.137921 BFGS: 490 11:39:04 -822.484510 61.139585 BFGS: 491 11:39:04 -822.751134 61.130674 BFGS: 492 11:39:04 -823.022374 61.113895 BFGS: 493 11:39:04 -823.300548 61.075370 BFGS: 494 11:39:04 -823.581068 61.041878 BFGS: 495 11:39:04 -823.869976 60.996144 BFGS: 496 11:39:04 -824.160777 60.951606 BFGS: 497 11:39:04 -824.460785 60.879064 BFGS: 498 11:39:05 -824.761383 60.824392 BFGS: 499 11:39:05 -825.072906 60.723043 BFGS: 500 11:39:05 -825.385545 60.647781 BFGS: 501 11:39:05 -825.708386 60.528605 BFGS: 502 11:39:05 -826.032446 60.427496 BFGS: 503 11:39:05 -826.366724 60.296009 BFGS: 504 11:39:05 -826.699678 60.173947 BFGS: 505 11:39:05 -827.044963 60.037839 BFGS: 506 11:39:05 -827.390074 59.877056 BFGS: 507 11:39:06 -827.745326 59.734815 BFGS: 508 11:39:06 -828.101310 59.552028 BFGS: 509 11:39:06 -828.465370 59.394065 BFGS: 510 11:39:06 -828.833776 59.193915 BFGS: 511 11:39:06 -829.207878 59.010500 BFGS: 512 11:39:06 -829.587576 58.800867 BFGS: 513 11:39:06 -829.968369 58.623114 BFGS: 514 11:39:06 -830.360921 58.382889 BFGS: 515 11:39:06 -830.752709 58.178605 BFGS: 516 11:39:06 -831.155813 57.932826 BFGS: 517 11:39:06 -831.555304 57.724156 BFGS: 518 11:39:07 -831.969063 57.455843 BFGS: 519 11:39:07 -832.381732 57.211164 BFGS: 520 11:39:07 -832.804566 56.936494 BFGS: 521 11:39:07 -833.229213 56.666740 BFGS: 522 11:39:07 -833.658095 56.393905 BFGS: 523 11:39:07 -834.092850 56.098280 BFGS: 524 11:39:07 -834.533330 55.813000 BFGS: 525 11:39:07 -834.976733 55.502731 BFGS: 526 11:39:07 -835.427112 55.212495 BFGS: 527 11:39:07 -835.877863 54.903158 BFGS: 528 11:39:07 -836.337894 54.566979 BFGS: 529 11:39:07 -836.799539 54.239291 BFGS: 530 11:39:07 -837.268783 53.886112 BFGS: 531 11:39:07 -837.740422 53.541779 BFGS: 532 11:39:07 -838.218628 53.165566 BFGS: 533 11:39:07 -838.696471 52.808446 BFGS: 534 11:39:07 -839.183302 52.421676 BFGS: 535 11:39:08 -839.669679 52.044664 BFGS: 536 11:39:08 -840.164895 51.632808 BFGS: 537 11:39:08 -840.658760 51.238742 BFGS: 538 11:39:08 -841.161473 50.804968 BFGS: 539 11:39:08 -841.659910 50.402770 BFGS: 540 11:39:08 -842.166714 49.958743 BFGS: 541 11:39:08 -842.672731 49.523957 BFGS: 542 11:39:08 -843.185715 49.066093 BFGS: 543 11:39:08 -843.695438 48.596102 BFGS: 544 11:39:09 -844.214030 48.127182 BFGS: 545 11:39:09 -844.724494 47.628733 BFGS: 546 11:39:09 -845.245617 47.152584 BFGS: 547 11:39:09 -845.761008 46.630506 BFGS: 548 11:39:09 -846.283876 46.124315 BFGS: 549 11:39:09 -846.799303 45.587912 BFGS: 550 11:39:09 -847.321979 45.057527 BFGS: 551 11:39:09 -847.840806 44.495755 BFGS: 552 11:39:09 -848.360110 43.945466 BFGS: 553 11:39:09 -848.878595 43.359950 BFGS: 554 11:39:09 -849.394357 42.792571 BFGS: 555 11:39:09 -849.910472 42.176840 BFGS: 556 11:39:09 -850.421437 41.587944 BFGS: 557 11:39:09 -850.934357 40.941505 BFGS: 558 11:39:09 -851.438448 40.335015 BFGS: 559 11:39:09 -851.945833 39.661078 BFGS: 560 11:39:10 -852.440098 39.037579 BFGS: 561 11:39:10 -852.941453 38.340717 BFGS: 562 11:39:10 -853.422408 37.689065 BFGS: 563 11:39:10 -853.911865 36.990616 BFGS: 564 11:39:10 -854.386099 36.307489 BFGS: 565 11:39:10 -854.860348 35.593766 BFGS: 566 11:39:10 -855.323932 34.874683 BFGS: 567 11:39:10 -855.780866 34.159210 BFGS: 568 11:39:10 -856.233621 33.405518 BFGS: 569 11:39:10 -856.673033 32.685226 BFGS: 570 11:39:10 -857.109321 31.911017 BFGS: 571 11:39:10 -857.532741 31.160251 BFGS: 572 11:39:10 -857.949490 30.395503 BFGS: 573 11:39:10 -858.354994 29.609986 BFGS: 574 11:39:10 -858.751205 28.844129 BFGS: 575 11:39:10 -859.138122 28.016618 BFGS: 576 11:39:11 -859.512009 27.264152 BFGS: 577 11:39:11 -859.879370 26.392905 BFGS: 578 11:39:11 -860.229596 25.660456 BFGS: 579 11:39:11 -860.576198 24.752658 BFGS: 580 11:39:11 -860.902653 24.025009 BFGS: 581 11:39:11 -861.225614 23.128617 BFGS: 582 11:39:11 -861.530356 22.386329 BFGS: 583 11:39:11 -861.828110 21.513103 BFGS: 584 11:39:11 -862.110713 20.727453 BFGS: 585 11:39:11 -862.384226 19.874338 BFGS: 586 11:39:11 -862.643500 19.065775 BFGS: 587 11:39:12 -862.892559 18.225157 BFGS: 588 11:39:12 -863.128029 17.411214 BFGS: 589 11:39:12 -863.352448 16.585167 BFGS: 590 11:39:12 -863.564181 15.763309 BFGS: 591 11:39:12 -863.764144 14.949707 BFGS: 592 11:39:12 -863.952239 14.125082 BFGS: 593 11:39:12 -864.128427 13.330600 BFGS: 594 11:39:12 -864.293494 12.508764 BFGS: 595 11:39:12 -864.446162 11.744158 BFGS: 596 11:39:12 -864.589374 10.905276 BFGS: 597 11:39:12 -864.720100 10.190997 BFGS: 598 11:39:12 -864.842531 9.344949 BFGS: 599 11:39:12 -864.952177 8.656065 BFGS: 600 11:39:12 -865.053662 7.830595 BFGS: 601 11:39:13 -865.143934 7.145193 BFGS: 602 11:39:13 -865.225547 6.371250 BFGS: 603 11:39:13 -865.297076 5.692645 BFGS: 604 11:39:13 -865.359603 4.952761 BFGS: 605 11:39:13 -865.413538 4.306733 BFGS: 606 11:39:13 -865.458695 3.596788 BFGS: 607 11:39:13 -865.496546 2.995299 BFGS: 608 11:39:13 -865.526959 2.319175 BFGS: 609 11:39:13 -865.550979 1.767894 BFGS: 610 11:39:13 -865.568591 1.268973 BFGS: 611 11:39:13 -865.581069 1.119721 BFGS: 612 11:39:13 -865.589245 1.010274 BFGS: 613 11:39:13 -865.594909 0.979643 BFGS: 614 11:39:13 -865.600134 0.736456 BFGS: 615 11:39:13 -865.607239 0.748419 BFGS: 616 11:39:13 -865.617138 0.632811 BFGS: 617 11:39:13 -865.628420 0.591840 BFGS: 618 11:39:14 -865.634906 0.360118 BFGS: 619 11:39:14 -865.635806 0.598661 BFGS: 620 11:39:14 -865.636147 0.611636 BFGS: 621 11:39:14 -865.636170 0.618141 BFGS: 622 11:39:14 -865.636180 0.630459 BFGS: 623 11:39:14 -865.636184 0.635205 BFGS: 624 11:39:14 -865.636185 0.638293 BFGS: 625 11:39:14 -865.636186 0.638857 BFGS: 626 11:39:14 -865.636186 0.640504 BFGS: 627 11:39:14 -865.636186 0.640596 BFGS: 628 11:39:14 -865.636187 0.640807 BFGS: 629 11:39:14 -865.636187 0.639473 BFGS: 630 11:39:14 -865.636188 0.638354 BFGS: 631 11:39:15 -865.636190 0.635249 BFGS: 632 11:39:15 -865.636195 0.631196 BFGS: 633 11:39:15 -865.636208 0.623124 BFGS: 634 11:39:15 -865.636243 0.611816 BFGS: 635 11:39:15 -865.636336 0.590675 BFGS: 636 11:39:15 -865.636581 0.561092 BFGS: 637 11:39:15 -865.637227 0.584068 BFGS: 638 11:39:15 -865.638947 0.654045 BFGS: 639 11:39:15 -865.643571 0.820341 BFGS: 640 11:39:15 -865.650157 0.920550 BFGS: 641 11:39:15 -865.657465 1.024099 BFGS: 642 11:39:15 -865.665689 1.099817 BFGS: 643 11:39:15 -865.674372 1.170637 BFGS: 644 11:39:15 -865.683800 1.235905 BFGS: 645 11:39:15 -865.696181 1.286851 BFGS: 646 11:39:15 -865.708603 1.337151 BFGS: 647 11:39:15 -865.721142 1.387462 BFGS: 648 11:39:16 -865.733867 1.436950 BFGS: 649 11:39:16 -865.746846 1.492958 BFGS: 650 11:39:16 -865.760869 1.573023 BFGS: 651 11:39:16 -865.778413 1.706336 BFGS: 652 11:39:16 -865.796045 1.795114 BFGS: 653 11:39:16 -865.815127 1.897345 BFGS: 654 11:39:16 -865.838891 1.984079 BFGS: 655 11:39:16 -865.862648 2.075211 BFGS: 656 11:39:16 -865.886897 2.154325 BFGS: 657 11:39:16 -865.911673 2.238879 BFGS: 658 11:39:16 -865.937863 2.319416 BFGS: 659 11:39:16 -865.965374 2.394941 BFGS: 660 11:39:16 -865.993878 2.467910 BFGS: 661 11:39:16 -866.024929 2.534738 BFGS: 662 11:39:16 -866.057231 2.598379 BFGS: 663 11:39:17 -866.090975 2.651206 BFGS: 664 11:39:17 -866.126673 2.712366 BFGS: 665 11:39:17 -866.165292 2.767833 BFGS: 666 11:39:17 -866.206744 2.814497 BFGS: 667 11:39:17 -866.250670 2.859874 BFGS: 668 11:39:17 -866.298615 2.902396 BFGS: 669 11:39:17 -866.348948 2.930842 BFGS: 670 11:39:17 -866.401989 2.960610 BFGS: 671 11:39:17 -866.457996 2.982960 BFGS: 672 11:39:17 -866.518050 3.001604 BFGS: 673 11:39:17 -866.582322 3.009846 BFGS: 674 11:39:17 -866.650859 2.991215 BFGS: 675 11:39:17 -866.725839 3.007084 BFGS: 676 11:39:17 -866.806328 2.992949 BFGS: 677 11:39:17 -866.895246 2.978178 BFGS: 678 11:39:17 -866.994263 2.930584 BFGS: 679 11:39:18 -867.098297 2.879052 BFGS: 680 11:39:18 -867.209124 2.833216 BFGS: 681 11:39:18 -867.327265 2.777780 BFGS: 682 11:39:18 -867.453591 2.712962 BFGS: 683 11:39:18 -867.590432 2.641001 BFGS: 684 11:39:18 -867.738592 2.548355 BFGS: 685 11:39:18 -867.897234 2.450444 BFGS: 686 11:39:18 -868.068711 2.324222 BFGS: 687 11:39:18 -868.260541 2.226813 BFGS: 688 11:39:18 -868.469810 2.088838 BFGS: 689 11:39:18 -868.699685 2.002442 BFGS: 690 11:39:18 -868.949324 1.896992 BFGS: 691 11:39:18 -869.222200 1.884329 BFGS: 692 11:39:18 -869.522294 2.012791 BFGS: 693 11:39:18 -869.846406 2.148578 BFGS: 694 11:39:18 -870.195831 2.309011 BFGS: 695 11:39:18 -870.573786 2.479650 BFGS: 696 11:39:19 -870.982028 2.657820 BFGS: 697 11:39:19 -871.422992 2.848895 BFGS: 698 11:39:19 -871.900531 3.061873 BFGS: 699 11:39:19 -872.419072 3.285591 BFGS: 700 11:39:19 -872.982291 3.524881 BFGS: 701 11:39:19 -873.594302 3.781378 BFGS: 702 11:39:19 -874.261210 4.070216 BFGS: 703 11:39:19 -874.993024 4.611203 BFGS: 704 11:39:19 -875.792580 5.265289 BFGS: 705 11:39:19 -876.667504 5.969125 BFGS: 706 11:39:19 -877.626593 6.736880 BFGS: 707 11:39:19 -878.679559 7.545053 BFGS: 708 11:39:19 -879.835532 8.402754 BFGS: 709 11:39:19 -881.103739 9.287823 BFGS: 710 11:39:19 -882.488618 10.185498 BFGS: 711 11:39:20 -883.992122 11.047784 BFGS: 712 11:39:20 -885.608346 11.810371 BFGS: 713 11:39:20 -887.311465 12.337799 BFGS: 714 11:39:20 -889.057074 12.568349 BFGS: 715 11:39:20 -890.766766 13.474384 BFGS: 716 11:39:20 -892.341764 14.046514 BFGS: 717 11:39:20 -893.661687 14.271481 BFGS: 718 11:39:20 -894.693681 13.460796 BFGS: 719 11:39:20 -895.246293 12.709013 BFGS: 720 11:39:20 -895.673668 12.132314 BFGS: 721 11:39:20 -896.058878 11.595465 BFGS: 722 11:39:20 -896.412100 11.053753 BFGS: 723 11:39:20 -896.753731 10.494321 BFGS: 724 11:39:20 -897.078412 10.147105 BFGS: 725 11:39:20 -897.395600 9.848185 BFGS: 726 11:39:21 -897.699732 9.581598 BFGS: 727 11:39:21 -898.000021 9.295048 BFGS: 728 11:39:21 -898.291599 8.975735 BFGS: 729 11:39:21 -898.575344 8.644642 BFGS: 730 11:39:21 -898.848928 8.313474 BFGS: 731 11:39:21 -899.114993 7.972032 BFGS: 732 11:39:21 -899.371525 7.624847 BFGS: 733 11:39:21 -899.619675 7.275217 BFGS: 734 11:39:21 -899.856998 6.916333 BFGS: 735 11:39:21 -900.086016 6.551165 BFGS: 736 11:39:21 -900.305231 6.211510 BFGS: 737 11:39:21 -900.513168 5.828251 BFGS: 738 11:39:21 -900.710125 5.458171 BFGS: 739 11:39:21 -900.895079 5.072251 BFGS: 740 11:39:22 -901.068807 4.694895 BFGS: 741 11:39:22 -901.230558 4.299126 BFGS: 742 11:39:22 -901.379730 3.903857 BFGS: 743 11:39:22 -901.516022 3.501892 BFGS: 744 11:39:22 -901.639231 3.097999 BFGS: 745 11:39:22 -901.749171 2.708710 BFGS: 746 11:39:22 -901.845715 2.315692 BFGS: 747 11:39:22 -901.928824 1.902799 BFGS: 748 11:39:22 -901.998497 1.786807 BFGS: 749 11:39:22 -902.054149 1.876489 BFGS: 750 11:39:22 -902.095927 2.000947 BFGS: 751 11:39:22 -902.123619 2.378556 BFGS: 752 11:39:22 -902.137778 2.740900 BFGS: 753 11:39:22 -902.141329 2.892565 BFGS: 754 11:39:22 -902.143302 2.990847 BFGS: 755 11:39:23 -902.144675 3.023373 BFGS: 756 11:39:23 -902.145998 2.976432 BFGS: 757 11:39:23 -902.146692 2.879269 BFGS: 758 11:39:23 -902.147101 2.772938 BFGS: 759 11:39:23 -902.147274 2.709127 BFGS: 760 11:39:23 -902.147352 2.657677 BFGS: 761 11:39:23 -902.147373 2.646230 BFGS: 762 11:39:23 -902.147422 2.626672 BFGS: 763 11:39:23 -902.147460 2.618144 BFGS: 764 11:39:23 -902.147602 2.602929 BFGS: 765 11:39:23 -902.147906 2.587570 BFGS: 766 11:39:23 -902.148747 2.566636 BFGS: 767 11:39:23 -902.150894 2.542702 BFGS: 768 11:39:23 -902.156651 2.521081 BFGS: 769 11:39:23 -902.172214 2.527428 BFGS: 770 11:39:23 -902.214013 2.636148 BFGS: 771 11:39:24 -902.258799 2.793814 BFGS: 772 11:39:24 -902.309845 2.983282 BFGS: 773 11:39:24 -902.363591 3.233561 BFGS: 774 11:39:24 -902.420228 3.470694 BFGS: 775 11:39:24 -902.478876 3.694294 BFGS: 776 11:39:24 -902.539230 3.905072 BFGS: 777 11:39:24 -902.601139 4.102048 BFGS: 778 11:39:24 -902.664481 4.283919 BFGS: 779 11:39:24 -902.729141 4.448869 BFGS: 780 11:39:24 -902.794670 4.731996 BFGS: 781 11:39:24 -902.861778 5.130723 BFGS: 782 11:39:24 -902.927912 5.492516 BFGS: 783 11:39:24 -902.996149 5.883719 BFGS: 784 11:39:24 -903.066112 6.287468 BFGS: 785 11:39:24 -903.136609 6.680101 BFGS: 786 11:39:25 -903.206110 7.049871 BFGS: 787 11:39:25 -903.279404 7.432710 BFGS: 788 11:39:25 -903.356083 7.795416 BFGS: 789 11:39:25 -903.437790 8.092708 BFGS: 790 11:39:25 -903.534204 8.293482 BFGS: 791 11:39:25 -903.667177 8.007879 BFGS: 792 11:39:25 -903.811516 7.017663 BFGS: 793 11:39:25 -904.031724 4.909047 BFGS: 794 11:39:25 -904.222569 2.477513 BFGS: 795 11:39:25 -904.291584 0.884187 BFGS: 796 11:39:25 -904.297445 0.296149 BFGS: 797 11:39:25 -904.298561 0.046434 BFGS: 798 11:39:25 -904.298596 0.009658 BFGS: 799 11:39:25 -904.298597 0.002325 BFGS: 800 11:39:25 -904.298597 0.000449 BFGS: 801 11:39:25 -904.298597 0.000092 BFGS: 802 11:39:26 -904.298597 0.000022 BFGS: 803 11:39:26 -904.298597 0.000009 BFGS: 804 11:39:26 -904.298597 0.000002 BFGS: 805 11:39:26 -904.298597 0.000001 BFGS: 806 11:39:26 -904.298597 0.000000 BFGS: 807 11:39:26 -904.298597 0.000000 BFGS: 808 11:39:26 -904.298597 0.000000 BFGS: 809 11:39:26 -904.298597 0.000000 Minimization converged after 809 steps. Maximum force component: 6.077987361671756e-09 eV/Angstrom Maximum stress component: 3.1366389140149095e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.40841820e-01] [0.00000000e+00 0.00000000e+00 6.40841820e-01] [2.68621687e-30 0.00000000e+00 2.62876872e-01] [0.00000000e+00 0.00000000e+00 7.62876872e-01] [0.00000000e+00 0.00000000e+00 4.33647458e-01] [0.00000000e+00 0.00000000e+00 9.33647458e-01] [3.33333333e-01 6.66666667e-01 1.20598591e-01] [6.66666667e-01 3.33333333e-01 6.20598591e-01] [3.33333333e-01 6.66666667e-01 6.30733020e-01] [6.66666667e-01 3.33333333e-01 1.30733020e-01] [3.33333333e-01 6.66666667e-01 2.47921115e-01] [6.66666667e-01 3.33333333e-01 7.47921115e-01] [3.33333333e-01 6.66666667e-01 8.69862301e-01] [6.66666667e-01 3.33333333e-01 3.69862301e-01] [3.33333333e-01 6.66666667e-01 4.98359857e-01] [6.66666667e-01 3.33333333e-01 9.98359857e-01] [0.00000000e+00 0.00000000e+00 9.04056629e-02] [0.00000000e+00 0.00000000e+00 5.90405663e-01] [0.00000000e+00 0.00000000e+00 2.14906580e-01] [0.00000000e+00 0.00000000e+00 7.14906580e-01] [0.00000000e+00 0.00000000e+00 3.37941989e-01] [0.00000000e+00 0.00000000e+00 8.37941989e-01] [3.33333333e-01 6.66666667e-01 9.65622487e-01] [6.66666667e-01 3.33333333e-01 4.65622487e-01] [3.33333333e-01 6.66666667e-01 5.45964962e-01] [6.66666667e-01 3.33333333e-01 4.59649625e-02] [3.33333333e-01 6.66666667e-01 1.70992237e-01] [6.66666667e-01 3.33333333e-01 6.70992237e-01] [3.33333333e-01 6.66666667e-01 7.93729745e-01] [6.66666667e-01 3.33333333e-01 2.93729745e-01] [3.33333333e-01 6.66666667e-01 4.01748943e-01] [6.66666667e-01 3.33333333e-01 9.01748943e-01]] cellpar = Cell([[2.3363116361881624, -1.0744911817467897e-16, -5.4255330481675e-15], [-1.1681558180940812, 2.023305228096095, -4.184177446732114e-15], [-4.596207459228635e-14, -4.644815919226775e-14, 37.77628815618099]]) forces = [[ 2.72157689e-24 2.75094994e-24 -2.23712606e-09] [ 2.72185211e-24 2.75047324e-24 -2.23712606e-09] [ 7.39503329e-24 7.47303720e-24 -6.07798736e-09] [ 7.39493500e-24 7.47313935e-24 -6.07798736e-09] [ 3.78647857e-24 3.82653700e-24 -3.11211564e-09] [ 3.78648349e-24 3.82652849e-24 -3.11211564e-09] [-2.90983444e-24 -2.94103954e-24 2.39172593e-09] [-2.91022762e-24 -2.94090333e-24 2.39172593e-09] [ 7.98082638e-25 8.07083478e-25 -6.56276379e-10] [ 7.98800189e-25 8.06657850e-25 -6.56276379e-10] [-2.44634133e-24 -2.47207709e-24 2.01065108e-09] [-2.44622338e-24 -2.47214519e-24 2.01065108e-09] [ 1.66136192e-24 1.67906549e-24 -1.36555628e-09] [ 1.66154499e-24 1.67898037e-24 -1.36555628e-09] [-3.53069873e-24 -3.56795703e-24 2.90188178e-09] [-3.53065450e-24 -3.56799959e-24 2.90188178e-09] [ 3.39853141e-24 3.43456717e-24 -2.79330581e-09] [ 3.39866903e-24 3.43439692e-24 -2.79330581e-09] [-4.89835719e-24 -4.95012707e-24 4.02596607e-09] [-4.89835719e-24 -4.95012707e-24 4.02596607e-09] [-1.29838099e-24 -1.31207264e-24 1.06710869e-09] [-1.29836133e-24 -1.31203859e-24 1.06710869e-09] [ 1.32358459e-24 1.33759670e-24 -1.08783971e-09] [ 1.32364356e-24 1.33756265e-24 -1.08783971e-09] [ 1.47995003e-24 1.49560165e-24 -1.21637283e-09] [ 1.47995003e-24 1.49560165e-24 -1.21637283e-09] [-2.58870051e-24 -2.61612626e-24 2.12764011e-09] [-2.58872017e-24 -2.61612626e-24 2.12764011e-09] [-1.06120388e-24 -1.07241275e-24 8.72220989e-10] [-1.06124320e-24 -1.07241275e-24 8.72220989e-10] [-3.83186488e-24 -3.87237705e-24 3.14939044e-09] [-3.83176659e-24 -3.87237705e-24 3.14939044e-09]] stress = [ 6.70372968e-12 6.70372968e-12 -3.13663891e-11 -1.13420927e-25 -3.91454096e-26 1.36967728e-28] energy per atom = -28.259331150179136 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0