element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B5C_hR27_160_3b_6a3b_3a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['7.1780723', '3.5462661', '0.072847672', '0.28577901', '0.85207124', '0.38620145', '0.50035722', '0.61576313', '0.0072738479', '0.22146276', '0.78632559', '0.50205838', '0.0015456912', '0.29519493', '0.74625416', '0.70780726', '0.25685391', '0.86001593', '0.23554642', '0.32657063', '0.94999492', '0.63936691', '0.01169487'] Parameter values for parameter set 1: ['7.0905019', '3.635802', '0.16932263', '0.59781366', '0.84951157', '0.074387527', '0.72518771', '0.37923781', '0.010950328', '0.44448765', '0.2322586', '0.50499154', '0.98112355', '0.94201755', '0.46735296', '0.73778055', '0.21317071', '0.13048647', '0.50589536', '0.59266824', '0.21520442', '0.86417943', '0.24634796'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.5001709 0.4998291 0.00188748] [0.18298026 0.81701974 0.11221467] [0.48365112 0.51634888 0.22415614] [0. 0. 0.07284767] [0. 0. 0.28577901] [0. 0. 0.85207124] [0. 0. 0.38620145] [0. 0. 0.50035722] [0. 0. 0.61576313] [0.54148984 0.45851016 0.31852609] [0.12552524 0.87447476 0.20104539] [0.54255735 0.45744265 0.09680956] [0. 0. 0.00727385] [0. 0. 0.22146276] [0. 0. 0.78632559]] spacegroup = 160 cell = [[7.1781, 0, 0], [-3.58905, 6.2164169509051, 0], [0, 0, 25.4554]] ========================================= Step Time Energy fmax BFGS: 0 10:29:54 -345.956786 27.779636 BFGS: 1 10:29:56 -369.581450 12.757088 BFGS: 2 10:29:57 -374.593362 14.966295 BFGS: 3 10:29:58 -382.253824 6.126001 BFGS: 4 10:30:00 -383.468729 9.823144 BFGS: 5 10:30:01 -384.395120 2.271770 BFGS: 6 10:30:01 -384.731907 1.665865 BFGS: 7 10:30:02 -384.737602 2.881958 BFGS: 8 10:30:03 -385.007595 1.376382 BFGS: 9 10:30:04 -385.226833 1.310236 BFGS: 10 10:30:04 -385.408651 1.256926 BFGS: 11 10:30:06 -385.578588 1.242419 BFGS: 12 10:30:07 -385.739981 1.316637 BFGS: 13 10:30:08 -385.894889 1.336342 BFGS: 14 10:30:09 -386.044759 1.338550 BFGS: 15 10:30:09 -386.191198 1.321014 BFGS: 16 10:30:10 -386.335295 1.304727 BFGS: 17 10:30:10 -386.478521 1.325464 BFGS: 18 10:30:11 -386.621828 1.361952 BFGS: 19 10:30:11 -386.766303 1.400243 BFGS: 20 10:30:13 -386.912670 1.439034 BFGS: 21 10:30:14 -387.061500 1.479924 BFGS: 22 10:30:15 -387.212015 1.521587 BFGS: 23 10:30:16 -387.370085 1.570996 BFGS: 24 10:30:16 -387.542306 1.615758 BFGS: 25 10:30:17 -387.739020 1.651109 BFGS: 26 10:30:17 -387.977247 1.680684 BFGS: 27 10:30:17 -388.285012 1.694749 BFGS: 28 10:30:17 -388.719223 1.695718 BFGS: 29 10:30:17 -389.405327 1.920100 BFGS: 30 10:30:17 -390.469230 2.833427 BFGS: 31 10:30:17 -391.768492 4.061053 BFGS: 32 10:30:18 -393.350244 5.579129 BFGS: 33 10:30:18 -395.245020 7.053970 BFGS: 34 10:30:18 -397.352348 7.420525 BFGS: 35 10:30:18 -399.143638 3.561951 BFGS: 36 10:30:18 -399.439929 14.495359 BFGS: 37 10:30:18 -400.748771 1.697585 BFGS: 38 10:30:19 -401.329058 2.468304 BFGS: 39 10:30:19 -401.803402 3.378845 BFGS: 40 10:30:19 -402.248467 3.820913 BFGS: 41 10:30:19 -402.671925 4.060229 BFGS: 42 10:30:19 -403.080972 4.178989 BFGS: 43 10:30:19 -403.477613 4.234955 BFGS: 44 10:30:20 -403.864324 4.250157 BFGS: 45 10:30:20 -404.242767 4.243118 BFGS: 46 10:30:20 -404.614820 4.223326 BFGS: 47 10:30:20 -404.982643 4.194331 BFGS: 48 10:30:21 -405.347943 4.170658 BFGS: 49 10:30:21 -405.711754 4.134800 BFGS: 50 10:30:22 -406.074852 4.097884 BFGS: 51 10:30:22 -406.438471 4.059483 BFGS: 52 10:30:23 -406.794845 4.033424 BFGS: 53 10:30:23 -407.202036 4.001305 BFGS: 54 10:30:23 -407.625767 3.983720 BFGS: 55 10:30:24 -408.167084 3.715435 BFGS: 56 10:30:24 -408.689531 3.477230 BFGS: 57 10:30:25 -409.338059 3.349990 BFGS: 58 10:30:25 -410.220912 3.269162 BFGS: 59 10:30:26 -411.603877 3.207621 BFGS: 60 10:30:27 -413.432128 3.445617 BFGS: 61 10:30:27 -415.772069 4.900112 BFGS: 62 10:30:28 -418.850632 6.846086 BFGS: 63 10:30:29 -422.915292 9.332650 BFGS: 64 10:30:30 -428.189944 12.217981 BFGS: 65 10:30:31 -434.726722 14.771753 BFGS: 66 10:30:32 -441.904308 14.505355 BFGS: 67 10:30:33 -447.285936 5.172077 BFGS: 68 10:30:33 -448.761459 3.688582 BFGS: 69 10:30:34 -449.796610 2.668763 BFGS: 70 10:30:35 -450.948398 3.878380 BFGS: 71 10:30:35 -452.084123 5.371361 BFGS: 72 10:30:36 -453.268795 6.921171 BFGS: 73 10:30:37 -454.625529 8.605592 BFGS: 74 10:30:38 -456.393240 10.528529 BFGS: 75 10:30:40 -459.276529 12.972204 BFGS: 76 10:30:41 -463.106644 15.200837 BFGS: 77 10:30:42 -467.817790 17.186376 BFGS: 78 10:30:43 -473.103609 18.941155 BFGS: 79 10:30:44 -476.967196 19.634740 BFGS: 80 10:30:45 -479.119565 16.729893 BFGS: 81 10:30:46 -481.664996 14.240156 BFGS: 82 10:30:46 -484.176741 11.162061 BFGS: 83 10:30:47 -486.669980 10.268988 BFGS: 84 10:30:47 -489.209671 11.618266 BFGS: 85 10:30:48 -491.931960 13.821365 BFGS: 86 10:30:48 -495.009999 16.580640 BFGS: 87 10:30:48 -498.630702 19.360636 BFGS: 88 10:30:49 -502.991728 22.048582 BFGS: 89 10:30:50 -508.148342 24.521504 BFGS: 90 10:30:50 -514.093291 26.843410 BFGS: 91 10:30:51 -518.921448 29.173932 BFGS: 92 10:30:52 -522.359328 28.112480 BFGS: 93 10:30:52 -525.112236 35.087164 BFGS: 94 10:30:53 -528.743157 33.713123 BFGS: 95 10:30:53 -531.401436 33.344189 BFGS: 96 10:30:54 -533.506810 32.848875 BFGS: 97 10:30:55 -535.760765 32.015803 BFGS: 98 10:30:55 -537.725681 31.039000 BFGS: 99 10:30:56 -539.837678 28.859858 BFGS: 100 10:30:56 -541.688904 26.777028 BFGS: 101 10:30:57 -543.191506 24.918926 BFGS: 102 10:30:58 -544.559065 24.983105 BFGS: 103 10:30:58 -546.177796 26.190840 BFGS: 104 10:30:59 -547.358150 26.376361 BFGS: 105 10:30:59 -548.547547 26.145433 BFGS: 106 10:31:00 -549.548630 25.585849 BFGS: 107 10:31:00 -550.391180 24.560785 BFGS: 108 10:31:01 -551.154513 23.928541 BFGS: 109 10:31:01 -551.866749 23.753103 BFGS: 110 10:31:02 -552.509929 24.110169 BFGS: 111 10:31:02 -552.990203 24.615297 BFGS: 112 10:31:03 -553.367255 24.873390 BFGS: 113 10:31:03 -553.819076 25.218396 BFGS: 114 10:31:04 -554.147592 25.206328 BFGS: 115 10:31:04 -554.382960 25.178502 BFGS: 116 10:31:05 -554.599207 24.992714 BFGS: 117 10:31:05 -554.788335 24.665661 BFGS: 118 10:31:06 -554.958144 24.366797 BFGS: 119 10:31:06 -555.110619 24.056981 BFGS: 120 10:31:06 -555.253874 23.810455 BFGS: 121 10:31:07 -555.391705 23.583506 BFGS: 122 10:31:07 -555.528006 23.399585 BFGS: 123 10:31:08 -555.664116 23.233484 BFGS: 124 10:31:08 -555.801260 23.092357 BFGS: 125 10:31:09 -555.939577 22.964006 BFGS: 126 10:31:09 -556.079284 22.850617 BFGS: 127 10:31:10 -556.220167 22.746249 BFGS: 128 10:31:10 -556.362142 22.652692 BFGS: 129 10:31:11 -556.504695 22.564046 BFGS: 130 10:31:11 -556.647923 22.482924 BFGS: 131 10:31:12 -556.791426 22.406682 BFGS: 132 10:31:12 -556.934957 22.335624 BFGS: 133 10:31:13 -557.078244 22.268480 BFGS: 134 10:31:13 -557.220983 22.205561 BFGS: 135 10:31:14 -557.362902 22.144997 BFGS: 136 10:31:14 -557.503670 22.087880 BFGS: 137 10:31:15 -557.643244 22.032694 BFGS: 138 10:31:15 -557.781386 21.981403 BFGS: 139 10:31:16 -557.917508 21.929088 BFGS: 140 10:31:16 -558.051723 21.880589 BFGS: 141 10:31:17 -558.183666 21.830711 BFGS: 142 10:31:17 -558.313313 21.783317 BFGS: 143 10:31:18 -558.440377 21.734281 BFGS: 144 10:31:18 -558.564866 21.687664 BFGS: 145 10:31:19 -558.686625 21.639858 BFGS: 146 10:31:19 -558.805626 21.592829 BFGS: 147 10:31:20 -558.921810 21.545089 BFGS: 148 10:31:20 -559.035070 21.497611 BFGS: 149 10:31:21 -559.145509 21.449105 BFGS: 150 10:31:21 -559.253145 21.400616 BFGS: 151 10:31:22 -559.357990 21.351283 BFGS: 152 10:31:22 -559.460099 21.301737 BFGS: 153 10:31:23 -559.559573 21.251496 BFGS: 154 10:31:23 -559.656317 21.200576 BFGS: 155 10:31:24 -559.750554 21.149479 BFGS: 156 10:31:24 -559.842320 21.097800 BFGS: 157 10:31:25 -559.931689 21.045735 BFGS: 158 10:31:25 -560.018742 20.993195 BFGS: 159 10:31:26 -560.103551 20.940291 BFGS: 160 10:31:26 -560.186190 20.886915 BFGS: 161 10:31:27 -560.266739 20.833199 BFGS: 162 10:31:27 -560.345270 20.779077 BFGS: 163 10:31:28 -560.421857 20.724618 BFGS: 164 10:31:28 -560.496570 20.669788 BFGS: 165 10:31:29 -560.569478 20.614710 BFGS: 166 10:31:29 -560.640618 20.559219 BFGS: 167 10:31:30 -560.710138 20.503509 BFGS: 168 10:31:30 -560.778035 20.446892 BFGS: 169 10:31:31 -560.844408 20.390630 BFGS: 170 10:31:31 -560.909561 20.333480 BFGS: 171 10:31:32 -560.972805 20.274089 BFGS: 172 10:31:32 -561.034871 20.217067 BFGS: 173 10:31:33 -561.095646 20.159094 BFGS: 174 10:31:33 -561.155124 20.101749 BFGS: 175 10:31:34 -561.213396 20.042982 BFGS: 176 10:31:34 -561.270596 19.984440 BFGS: 177 10:31:35 -561.326722 19.925644 BFGS: 178 10:31:35 -561.381745 19.865716 BFGS: 179 10:31:36 -561.435756 19.805973 BFGS: 180 10:31:36 -561.488796 19.745664 BFGS: 181 10:31:37 -561.540907 19.685277 BFGS: 182 10:31:37 -561.592127 19.624486 BFGS: 183 10:31:38 -561.642495 19.563511 BFGS: 184 10:31:38 -561.692088 19.502215 BFGS: 185 10:31:39 -561.740862 19.440596 BFGS: 186 10:31:39 -561.788850 19.378564 BFGS: 187 10:31:40 -561.836209 19.316654 BFGS: 188 10:31:40 -561.882823 19.254696 BFGS: 189 10:31:41 -561.928833 19.191038 BFGS: 190 10:31:41 -561.974175 19.129214 BFGS: 191 10:31:42 -562.018971 19.066239 BFGS: 192 10:31:42 -562.063172 19.003737 BFGS: 193 10:31:43 -562.106854 18.940347 BFGS: 194 10:31:43 -562.149953 18.876893 BFGS: 195 10:31:44 -562.192796 18.806162 BFGS: 196 10:31:44 -562.234812 18.746426 BFGS: 197 10:31:45 -562.276397 18.683954 BFGS: 198 10:31:45 -562.317570 18.621349 BFGS: 199 10:31:46 -562.358366 18.557797 BFGS: 200 10:31:46 -562.398803 18.494384 BFGS: 201 10:31:47 -562.438904 18.430643 BFGS: 202 10:31:48 -562.478737 18.367054 BFGS: 203 10:31:48 -562.518161 18.303497 BFGS: 204 10:31:49 -562.557307 18.240460 BFGS: 205 10:31:49 -562.596185 18.176839 BFGS: 206 10:31:50 -562.634824 18.113643 BFGS: 207 10:31:50 -562.673243 18.050382 BFGS: 208 10:31:51 -562.711459 17.987458 BFGS: 209 10:31:51 -562.749494 17.924679 BFGS: 210 10:31:52 -562.787309 17.862621 BFGS: 211 10:31:52 -562.824974 17.800295 BFGS: 212 10:31:53 -562.862522 17.738557 BFGS: 213 10:31:53 -562.899964 17.676961 BFGS: 214 10:31:54 -562.937316 17.615922 BFGS: 215 10:31:54 -562.974599 17.555199 BFGS: 216 10:31:55 -563.012038 17.495009 BFGS: 217 10:31:55 -563.049460 17.436684 BFGS: 218 10:31:56 -563.086694 17.378686 BFGS: 219 10:31:56 -563.123919 17.319311 BFGS: 220 10:31:57 -563.161163 17.262173 BFGS: 221 10:31:57 -563.198392 17.204497 BFGS: 222 10:31:58 -563.235682 17.148263 BFGS: 223 10:31:58 -563.273067 17.091996 BFGS: 224 10:31:59 -563.310564 17.036822 BFGS: 225 10:31:59 -563.348191 16.981932 BFGS: 226 10:32:00 -563.385960 16.928014 BFGS: 227 10:32:00 -563.423881 16.874537 BFGS: 228 10:32:01 -563.461978 16.822089 BFGS: 229 10:32:01 -563.500242 16.770398 BFGS: 230 10:32:02 -563.538680 16.719071 BFGS: 231 10:32:02 -563.577143 16.668347 BFGS: 232 10:32:03 -563.615738 16.618499 BFGS: 233 10:32:03 -563.654440 16.569213 BFGS: 234 10:32:04 -563.693212 16.520696 BFGS: 235 10:32:04 -563.732045 16.472629 BFGS: 236 10:32:05 -563.770811 16.425877 BFGS: 237 10:32:05 -563.809191 16.379297 BFGS: 238 10:32:06 -563.844720 16.342640 BFGS: 239 10:32:06 -563.879481 16.307821 BFGS: 240 10:32:07 -563.914242 16.273973 BFGS: 241 10:32:07 -563.949948 16.239743 BFGS: 242 10:32:08 -563.987710 16.204332 BFGS: 243 10:32:08 -564.028852 16.166692 BFGS: 244 10:32:09 -564.074365 16.125821 BFGS: 245 10:32:09 -564.125589 16.081747 BFGS: 246 10:32:10 -564.183832 16.032922 BFGS: 247 10:32:10 -564.250290 15.979121 BFGS: 248 10:32:11 -564.325741 15.921028 BFGS: 249 10:32:11 -564.409782 15.860289 BFGS: 250 10:32:12 -564.503161 15.796865 BFGS: 251 10:32:12 -564.606590 15.730216 BFGS: 252 10:32:13 -564.720310 15.664466 BFGS: 253 10:32:13 -564.844590 15.598379 BFGS: 254 10:32:14 -564.979749 15.533402 BFGS: 255 10:32:14 -565.125969 15.470342 BFGS: 256 10:32:15 -565.283500 15.409752 BFGS: 257 10:32:15 -565.452571 15.352644 BFGS: 258 10:32:16 -565.633515 15.299190 BFGS: 259 10:32:16 -565.826676 15.250450 BFGS: 260 10:32:17 -566.032554 15.206456 BFGS: 261 10:32:17 -566.251680 15.168096 BFGS: 262 10:32:18 -566.484771 15.135052 BFGS: 263 10:32:18 -566.732575 15.108162 BFGS: 264 10:32:19 -566.996332 15.083890 BFGS: 265 10:32:19 -567.277172 15.071568 BFGS: 266 10:32:20 -567.575425 15.058422 BFGS: 267 10:32:20 -567.892367 15.052633 BFGS: 268 10:32:21 -568.228420 15.050606 BFGS: 269 10:32:21 -568.584427 15.051065 BFGS: 270 10:32:22 -568.960532 15.052874 BFGS: 271 10:32:22 -569.357703 15.060337 BFGS: 272 10:32:23 -569.772628 15.060775 BFGS: 273 10:32:23 -570.204633 15.056730 BFGS: 274 10:32:24 -570.648487 15.053018 BFGS: 275 10:32:24 -571.101048 15.035334 BFGS: 276 10:32:25 -571.552171 15.019070 BFGS: 277 10:32:25 -571.998644 14.978579 BFGS: 278 10:32:26 -572.430521 14.947352 BFGS: 279 10:32:26 -572.840579 14.883273 BFGS: 280 10:32:27 -573.221933 14.832773 BFGS: 281 10:32:27 -573.578439 14.757435 BFGS: 282 10:32:28 -573.907590 14.700737 BFGS: 283 10:32:28 -574.216572 14.619721 BFGS: 284 10:32:29 -574.504107 14.556413 BFGS: 285 10:32:29 -574.777347 14.465049 BFGS: 286 10:32:30 -575.035408 14.390846 BFGS: 287 10:32:30 -575.283882 14.288697 BFGS: 288 10:32:31 -575.521851 14.199749 BFGS: 289 10:32:31 -575.753368 14.086605 BFGS: 290 10:32:32 -575.977586 13.982492 BFGS: 291 10:32:32 -576.197186 13.859022 BFGS: 292 10:32:33 -576.411530 13.741179 BFGS: 293 10:32:33 -576.622299 13.608679 BFGS: 294 10:32:34 -576.829008 13.479442 BFGS: 295 10:32:34 -577.033164 13.340557 BFGS: 296 10:32:35 -577.234084 13.202765 BFGS: 297 10:32:35 -577.432005 13.054988 BFGS: 298 10:32:36 -577.626590 12.910893 BFGS: 299 10:32:36 -577.818320 12.759848 BFGS: 300 10:32:37 -578.006793 12.611475 BFGS: 301 10:32:37 -578.192273 12.458233 BFGS: 302 10:32:38 -578.374574 12.307224 BFGS: 303 10:32:38 -578.553735 12.152552 BFGS: 304 10:32:39 -578.729532 11.999529 BFGS: 305 10:32:39 -578.902082 11.844352 BFGS: 306 10:32:40 -579.071197 11.690799 BFGS: 307 10:32:40 -579.236957 11.535917 BFGS: 308 10:32:41 -579.399225 11.383243 BFGS: 309 10:32:41 -579.558098 11.230196 BFGS: 310 10:32:42 -579.713545 11.077551 BFGS: 311 10:32:42 -579.865643 10.925299 BFGS: 312 10:32:43 -580.014411 10.774750 BFGS: 313 10:32:43 -580.159952 10.624518 BFGS: 314 10:32:44 -580.302323 10.476204 BFGS: 315 10:32:44 -580.441665 10.328333 BFGS: 316 10:32:45 -580.578067 10.182651 BFGS: 317 10:32:45 -580.711722 10.037640 BFGS: 318 10:32:46 -580.842738 9.895141 BFGS: 319 10:32:46 -580.971285 9.753522 BFGS: 320 10:32:47 -581.097529 9.614354 BFGS: 321 10:32:47 -581.221708 9.477026 BFGS: 322 10:32:48 -581.343875 9.341273 BFGS: 323 10:32:48 -581.464479 9.213200 BFGS: 324 10:32:49 -581.583563 9.077415 BFGS: 325 10:32:49 -581.701428 8.951248 BFGS: 326 10:32:50 -581.818301 8.826123 BFGS: 327 10:32:50 -581.934392 8.704738 BFGS: 328 10:32:51 -582.050007 8.585364 BFGS: 329 10:32:51 -582.165407 8.470126 BFGS: 330 10:32:52 -582.280857 8.357115 BFGS: 331 10:32:52 -582.396648 8.247786 BFGS: 332 10:32:53 -582.512879 8.140976 BFGS: 333 10:32:53 -582.629903 8.037382 BFGS: 334 10:32:54 -582.747996 7.937013 BFGS: 335 10:32:54 -582.867369 7.839900 BFGS: 336 10:32:55 -582.988208 7.745165 BFGS: 337 10:32:55 -583.110607 7.652352 BFGS: 338 10:32:56 -583.234824 7.562228 BFGS: 339 10:32:56 -583.360898 7.474362 BFGS: 340 10:32:57 -583.489107 7.388231 BFGS: 341 10:32:57 -583.619488 7.304466 BFGS: 342 10:32:58 -583.751668 7.215903 BFGS: 343 10:32:58 -583.886295 7.132073 BFGS: 344 10:32:59 -584.023731 7.049701 BFGS: 345 10:32:59 -584.164184 6.967016 BFGS: 346 10:33:00 -584.306279 6.841000 BFGS: 347 10:33:00 -584.455179 6.952332 BFGS: 348 10:33:01 -584.602141 6.947140 BFGS: 349 10:33:01 -584.749200 6.944495 BFGS: 350 10:33:02 -584.898549 6.943356 BFGS: 351 10:33:02 -585.048062 6.947039 BFGS: 352 10:33:03 -585.198165 6.949906 BFGS: 353 10:33:03 -585.349001 6.957540 BFGS: 354 10:33:04 -585.500743 6.965565 BFGS: 355 10:33:04 -585.653686 6.977607 BFGS: 356 10:33:05 -585.808546 6.998239 BFGS: 357 10:33:05 -585.965439 7.004316 BFGS: 358 10:33:06 -586.124034 7.031809 BFGS: 359 10:33:06 -586.284165 7.049661 BFGS: 360 10:33:07 -586.446314 7.079701 BFGS: 361 10:33:07 -586.610656 7.103448 BFGS: 362 10:33:08 -586.777624 7.140833 BFGS: 363 10:33:09 -586.947473 7.172303 BFGS: 364 10:33:09 -587.120413 7.216997 BFGS: 365 10:33:10 -587.296705 7.253358 BFGS: 366 10:33:11 -587.476649 7.308080 BFGS: 367 10:33:12 -587.660756 7.350352 BFGS: 368 10:33:13 -587.849339 7.417768 BFGS: 369 10:33:14 -588.042730 7.465045 BFGS: 370 10:33:15 -588.241406 7.548825 BFGS: 371 10:33:16 -588.445547 7.591151 BFGS: 372 10:33:17 -588.655459 7.716777 BFGS: 373 10:33:18 -588.867854 7.630107 BFGS: 374 10:33:19 -589.081682 7.594973 BFGS: 375 10:33:20 -589.314009 7.672097 BFGS: 376 10:33:21 -589.553590 7.775409 BFGS: 377 10:33:22 -589.803359 7.887966 BFGS: 378 10:33:22 -590.063132 8.011165 BFGS: 379 10:33:23 -590.333729 8.138878 BFGS: 380 10:33:24 -590.615938 8.280186 BFGS: 381 10:33:25 -590.911298 8.415756 BFGS: 382 10:33:26 -591.220073 8.564991 BFGS: 383 10:33:27 -591.543131 9.079551 BFGS: 384 10:33:28 -591.882401 9.620498 BFGS: 385 10:33:30 -592.238712 10.176125 BFGS: 386 10:33:31 -592.616089 10.742506 BFGS: 387 10:33:32 -593.017194 11.303051 BFGS: 388 10:33:33 -593.455328 11.858890 BFGS: 389 10:33:34 -593.938647 12.410411 BFGS: 390 10:33:35 -594.487477 12.944794 BFGS: 391 10:33:35 -595.128042 13.467490 BFGS: 392 10:33:36 -595.902813 13.965489 BFGS: 393 10:33:37 -596.873459 14.448947 BFGS: 394 10:33:38 -598.141854 14.903136 BFGS: 395 10:33:39 -599.878907 15.344047 BFGS: 396 10:33:40 -601.970949 15.694963 BFGS: 397 10:33:41 -604.409790 15.984585 BFGS: 398 10:33:42 -607.222011 16.960335 BFGS: 399 10:33:43 -610.417226 19.126928 BFGS: 400 10:33:44 -613.968118 21.005350 BFGS: 401 10:33:45 -617.789582 22.184378 BFGS: 402 10:33:45 -621.689818 21.952833 BFGS: 403 10:33:46 -625.224487 19.454996 BFGS: 404 10:33:47 -628.057020 15.685694 BFGS: 405 10:33:48 -629.523295 14.891399 BFGS: 406 10:33:49 -630.205440 14.149887 BFGS: 407 10:33:50 -630.667398 13.740939 BFGS: 408 10:33:52 -631.069068 13.412366 BFGS: 409 10:33:53 -631.421165 13.320789 BFGS: 410 10:33:55 -631.762455 13.229887 BFGS: 411 10:33:56 -632.086692 13.252348 BFGS: 412 10:33:58 -632.404036 13.275624 BFGS: 413 10:33:58 -632.714617 13.336852 BFGS: 414 10:33:59 -633.019634 13.396364 BFGS: 415 10:33:59 -633.320902 13.463667 BFGS: 416 10:33:59 -633.617471 13.524017 BFGS: 417 10:33:59 -633.913104 13.578269 BFGS: 418 10:33:59 -634.204027 13.632269 BFGS: 419 10:34:00 -634.492808 13.678619 BFGS: 420 10:34:00 -634.777945 13.716088 BFGS: 421 10:34:00 -635.060407 13.745944 BFGS: 422 10:34:00 -635.339115 13.767064 BFGS: 423 10:34:00 -635.614421 13.780185 BFGS: 424 10:34:01 -635.885656 13.784976 BFGS: 425 10:34:01 -636.154314 13.784990 BFGS: 426 10:34:01 -636.416930 13.774437 BFGS: 427 10:34:01 -636.675856 13.757583 BFGS: 428 10:34:02 -636.930142 13.734681 BFGS: 429 10:34:02 -637.179516 13.704418 BFGS: 430 10:34:02 -637.423822 13.668340 BFGS: 431 10:34:03 -637.663536 13.624950 BFGS: 432 10:34:04 -637.904379 13.599457 BFGS: 433 10:34:04 -638.133233 13.540773 BFGS: 434 10:34:05 -638.358768 13.483620 BFGS: 435 10:34:06 -638.578055 13.419959 BFGS: 436 10:34:07 -638.792688 13.353065 BFGS: 437 10:34:08 -639.001988 13.281577 BFGS: 438 10:34:09 -639.205267 13.229912 BFGS: 439 10:34:10 -639.404473 13.235216 BFGS: 440 10:34:10 -639.597773 13.236926 BFGS: 441 10:34:11 -639.786751 13.236676 BFGS: 442 10:34:12 -639.969966 13.233814 BFGS: 443 10:34:13 -640.149160 13.229623 BFGS: 444 10:34:14 -640.322639 13.223617 BFGS: 445 10:34:15 -640.491667 13.216325 BFGS: 446 10:34:16 -640.654659 13.207924 BFGS: 447 10:34:17 -640.813192 13.198427 BFGS: 448 10:34:17 -640.965930 13.188569 BFGS: 449 10:34:18 -641.113701 13.178096 BFGS: 450 10:34:19 -641.255682 13.167701 BFGS: 451 10:34:20 -641.392709 13.157022 BFGS: 452 10:34:21 -641.523263 13.146922 BFGS: 453 10:34:22 -641.649006 13.136957 BFGS: 454 10:34:22 -641.768061 13.128557 BFGS: 455 10:34:23 -641.881786 13.119849 BFGS: 456 10:34:24 -641.986870 13.111912 BFGS: 457 10:34:25 -642.088909 13.106217 BFGS: 458 10:34:26 -642.179893 13.102563 BFGS: 459 10:34:27 -642.270631 13.101597 BFGS: 460 10:34:28 -642.345312 13.102523 BFGS: 461 10:34:29 -642.424751 13.109731 BFGS: 462 10:34:29 -642.482704 13.110736 BFGS: 463 10:34:30 -642.545422 13.127987 BFGS: 464 10:34:31 -642.593501 13.147653 BFGS: 465 10:34:32 -642.639891 13.182669 BFGS: 466 10:34:33 -642.678238 13.232253 BFGS: 467 10:34:34 -642.714100 13.309646 BFGS: 468 10:34:35 -642.746962 13.427003 BFGS: 469 10:34:36 -642.786392 13.638338 BFGS: 470 10:34:36 -642.821898 13.837550 BFGS: 471 10:34:37 -642.861292 14.034046 BFGS: 472 10:34:38 -642.899049 14.206714 BFGS: 473 10:34:39 -642.935300 14.366645 BFGS: 474 10:34:40 -642.965025 14.501809 BFGS: 475 10:34:41 -642.988805 14.621718 BFGS: 476 10:34:42 -643.005221 14.705085 BFGS: 477 10:34:43 -643.015365 14.730439 BFGS: 478 10:34:43 -643.027483 14.703825 BFGS: 479 10:34:44 -643.039016 14.658241 BFGS: 480 10:34:44 -643.048553 14.571260 BFGS: 481 10:34:44 -643.054451 14.549644 BFGS: 482 10:34:44 -643.058550 14.538564 BFGS: 483 10:34:44 -643.061779 14.558243 BFGS: 484 10:34:45 -643.063905 14.572054 BFGS: 485 10:34:45 -643.065058 14.577581 BFGS: 486 10:34:45 -643.065649 14.572245 BFGS: 487 10:34:46 -643.065941 14.566622 BFGS: 488 10:34:46 -643.066104 14.561093 BFGS: 489 10:34:46 -643.066250 14.560536 BFGS: 490 10:34:46 -643.066410 14.565774 BFGS: 491 10:34:47 -643.066574 14.582750 BFGS: 492 10:34:47 -643.066666 14.599337 BFGS: 493 10:34:47 -643.066708 14.611342 BFGS: 494 10:34:48 -643.066727 14.618397 BFGS: 495 10:34:48 -643.066736 14.623538 BFGS: 496 10:34:48 -643.066740 14.626403 BFGS: 497 10:34:49 -643.066742 14.628087 BFGS: 498 10:34:49 -643.066743 14.628505 BFGS: 499 10:34:49 -643.066744 14.628229 BFGS: 500 10:34:50 -643.066744 14.627307 BFGS: 501 10:34:50 -643.066744 14.626737 BFGS: 502 10:34:50 -643.066744 14.625706 BFGS: 503 10:34:50 -643.066744 14.625549 BFGS: 504 10:34:50 -643.066744 14.624955 BFGS: 505 10:34:50 -643.066745 14.624634 BFGS: 506 10:34:50 -643.066745 14.624151 BFGS: 507 10:34:51 -643.066745 14.623699 BFGS: 508 10:34:51 -643.066746 14.623152 BFGS: 509 10:34:51 -643.066749 14.622557 BFGS: 510 10:34:51 -643.066757 14.621852 BFGS: 511 10:34:51 -643.066777 14.621018 BFGS: 512 10:34:51 -643.066830 14.619944 BFGS: 513 10:34:51 -643.066968 14.618431 BFGS: 514 10:34:51 -643.067331 14.616004 BFGS: 515 10:34:51 -643.068277 14.611625 BFGS: 516 10:34:51 -643.070716 14.602968 BFGS: 517 10:34:51 -643.074249 14.593745 BFGS: 518 10:34:51 -643.078264 14.585532 BFGS: 519 10:34:51 -643.082667 14.577894 BFGS: 520 10:34:52 -643.087342 14.570626 BFGS: 521 10:34:52 -643.092198 14.563617 BFGS: 522 10:34:52 -643.097170 14.556796 BFGS: 523 10:34:52 -643.102199 14.550158 BFGS: 524 10:34:52 -643.107240 14.543606 BFGS: 525 10:34:52 -643.112248 14.537136 BFGS: 526 10:34:52 -643.117186 14.530735 BFGS: 527 10:34:52 -643.122021 14.524394 BFGS: 528 10:34:52 -643.126726 14.518105 BFGS: 529 10:34:52 -643.131278 14.511863 BFGS: 530 10:34:52 -643.135657 14.505663 BFGS: 531 10:34:52 -643.139847 14.499502 BFGS: 532 10:34:52 -643.143838 14.493380 BFGS: 533 10:34:52 -643.147620 14.487296 BFGS: 534 10:34:53 -643.151188 14.481250 BFGS: 535 10:34:53 -643.154538 14.475242 BFGS: 536 10:34:53 -643.157669 14.469273 BFGS: 537 10:34:53 -643.160583 14.463343 BFGS: 538 10:34:53 -643.163283 14.457454 BFGS: 539 10:34:53 -643.165775 14.451605 BFGS: 540 10:34:53 -643.168066 14.445794 BFGS: 541 10:34:53 -643.170166 14.440018 BFGS: 542 10:34:53 -643.172087 14.434271 BFGS: 543 10:34:53 -643.173840 14.428544 BFGS: 544 10:34:53 -643.175441 14.422821 BFGS: 545 10:34:53 -643.176904 14.417083 BFGS: 546 10:34:53 -643.178243 14.411305 BFGS: 547 10:34:53 -643.179472 14.405457 BFGS: 548 10:34:54 -643.180604 14.399509 BFGS: 549 10:34:54 -643.181648 14.393429 BFGS: 550 10:34:54 -643.182614 14.387190 BFGS: 551 10:34:54 -643.183509 14.380771 BFGS: 552 10:34:54 -643.184338 14.374159 BFGS: 553 10:34:54 -643.185104 14.367343 BFGS: 554 10:34:54 -643.185811 14.360322 BFGS: 555 10:34:54 -643.186461 14.353097 BFGS: 556 10:34:54 -643.187057 14.345670 BFGS: 557 10:34:54 -643.187599 14.338045 BFGS: 558 10:34:54 -643.188089 14.330226 BFGS: 559 10:34:54 -643.188527 14.322214 BFGS: 560 10:34:54 -643.188915 14.314007 BFGS: 561 10:34:55 -643.189252 14.305602 BFGS: 562 10:34:55 -643.189538 14.296986 BFGS: 563 10:34:55 -643.189775 14.288137 BFGS: 564 10:34:55 -643.189961 14.279013 BFGS: 565 10:34:55 -643.190096 14.269532 BFGS: 566 10:34:55 -643.190171 14.261727 BFGS: 567 10:34:55 -643.190202 14.255913 BFGS: 568 10:34:55 -643.190216 14.252222 BFGS: 569 10:34:55 -643.190228 14.248204 BFGS: 570 10:34:55 -643.190245 14.244397 BFGS: 571 10:34:55 -643.190303 14.235923 BFGS: 572 10:34:55 -643.190435 14.223297 BFGS: 573 10:34:55 -643.190739 14.205457 BFGS: 574 10:34:55 -643.191265 14.187164 BFGS: 575 10:34:56 -643.192121 14.168512 BFGS: 576 10:34:56 -643.193420 14.149502 BFGS: 577 10:34:56 -643.195273 14.130076 BFGS: 578 10:34:56 -643.197788 14.110128 BFGS: 579 10:34:56 -643.201073 14.089534 BFGS: 580 10:34:56 -643.204897 14.072990 BFGS: 581 10:34:56 -643.209640 14.051064 BFGS: 582 10:34:56 -643.215496 14.029180 BFGS: 583 10:34:56 -643.222502 14.005458 BFGS: 584 10:34:56 -643.230717 13.980437 BFGS: 585 10:34:56 -643.240199 13.954001 BFGS: 586 10:34:56 -643.251018 13.926144 BFGS: 587 10:34:56 -643.263243 13.896805 BFGS: 588 10:34:56 -643.276952 13.865916 BFGS: 589 10:34:57 -643.292228 13.833398 BFGS: 590 10:34:57 -643.309157 13.799164 BFGS: 591 10:34:57 -643.327832 13.763121 BFGS: 592 10:34:57 -643.348353 13.725168 BFGS: 593 10:34:57 -643.370828 13.685193 BFGS: 594 10:34:57 -643.395371 13.643078 BFGS: 595 10:34:57 -643.422109 13.598690 BFGS: 596 10:34:57 -643.451178 13.551884 BFGS: 597 10:34:57 -643.482729 13.502499 BFGS: 598 10:34:57 -643.516928 13.450358 BFGS: 599 10:34:57 -643.553965 13.395258 BFGS: 600 10:34:57 -643.592950 13.338552 BFGS: 601 10:34:57 -643.635622 13.277735 BFGS: 602 10:34:57 -643.681661 13.213311 BFGS: 603 10:34:57 -643.731847 13.144580 BFGS: 604 10:34:58 -643.786334 13.071140 BFGS: 605 10:34:58 -643.845490 12.992664 BFGS: 606 10:34:58 -643.909758 12.908630 BFGS: 607 10:34:58 -643.979680 12.818424 BFGS: 608 10:34:58 -644.055959 12.721261 BFGS: 609 10:34:58 -644.136198 12.622968 BFGS: 610 10:34:58 -644.226303 12.511450 BFGS: 611 10:34:58 -644.326751 12.387782 BFGS: 612 10:34:58 -644.438792 12.250603 BFGS: 613 10:34:58 -644.564380 12.097515 BFGS: 614 10:34:58 -644.706434 11.924891 BFGS: 615 10:34:58 -644.869279 11.727183 BFGS: 616 10:34:58 -645.060669 11.495621 BFGS: 617 10:34:58 -645.288712 11.221892 BFGS: 618 10:34:59 -645.572193 10.867185 BFGS: 619 10:34:59 -645.899652 10.453353 BFGS: 620 10:34:59 -646.232479 10.023052 BFGS: 621 10:34:59 -646.572589 9.575250 BFGS: 622 10:34:59 -646.920223 9.108686 BFGS: 623 10:34:59 -647.237646 8.676821 BFGS: 624 10:34:59 -647.450595 8.443999 BFGS: 625 10:34:59 -647.612627 8.325082 BFGS: 626 10:34:59 -647.745363 8.226289 BFGS: 627 10:34:59 -647.859461 8.141302 BFGS: 628 10:34:59 -647.960777 8.065926 BFGS: 629 10:34:59 -648.052896 7.997569 BFGS: 630 10:34:59 -648.138134 7.934483 BFGS: 631 10:34:59 -648.218065 7.875482 BFGS: 632 10:34:59 -648.293802 7.819708 BFGS: 633 10:34:59 -648.366152 7.766536 BFGS: 634 10:35:00 -648.435722 7.715493 BFGS: 635 10:35:00 -648.502975 7.666214 BFGS: 636 10:35:00 -648.568270 7.618412 BFGS: 637 10:35:00 -648.631844 7.571896 BFGS: 638 10:35:00 -648.693936 7.526473 BFGS: 639 10:35:00 -648.754739 7.481984 BFGS: 640 10:35:00 -648.814415 7.438299 BFGS: 641 10:35:00 -648.873097 7.395306 BFGS: 642 10:35:00 -648.930897 7.352912 BFGS: 643 10:35:00 -648.987910 7.311036 BFGS: 644 10:35:00 -649.044298 7.269528 BFGS: 645 10:35:00 -649.100006 7.228507 BFGS: 646 10:35:00 -649.155122 7.187779 BFGS: 647 10:35:00 -649.209709 7.147359 BFGS: 648 10:35:00 -649.263814 7.107171 BFGS: 649 10:35:00 -649.317481 7.067199 BFGS: 650 10:35:00 -649.370745 7.027397 BFGS: 651 10:35:01 -649.423639 6.987742 BFGS: 652 10:35:01 -649.476190 6.948201 BFGS: 653 10:35:01 -649.528422 6.908754 BFGS: 654 10:35:01 -649.580357 6.869375 BFGS: 655 10:35:01 -649.632015 6.830045 BFGS: 656 10:35:01 -649.683412 6.790744 BFGS: 657 10:35:01 -649.734564 6.751455 BFGS: 658 10:35:01 -649.785484 6.712163 BFGS: 659 10:35:01 -649.836183 6.672852 BFGS: 660 10:35:01 -649.886673 6.633508 BFGS: 661 10:35:01 -649.936962 6.594120 BFGS: 662 10:35:01 -649.987059 6.554675 BFGS: 663 10:35:01 -650.036971 6.515163 BFGS: 664 10:35:01 -650.086704 6.475572 BFGS: 665 10:35:01 -650.136263 6.435895 BFGS: 666 10:35:01 -650.185654 6.396120 BFGS: 667 10:35:02 -650.234879 6.356241 BFGS: 668 10:35:02 -650.283942 6.316250 BFGS: 669 10:35:02 -650.332846 6.276138 BFGS: 670 10:35:02 -650.381593 6.235900 BFGS: 671 10:35:02 -650.430185 6.195528 BFGS: 672 10:35:02 -650.478622 6.155016 BFGS: 673 10:35:02 -650.526906 6.114358 BFGS: 674 10:35:02 -650.575036 6.073550 BFGS: 675 10:35:02 -650.623013 6.032585 BFGS: 676 10:35:02 -650.670835 5.991458 BFGS: 677 10:35:02 -650.718503 5.950166 BFGS: 678 10:35:02 -650.766015 5.908703 BFGS: 679 10:35:03 -650.813369 5.867066 BFGS: 680 10:35:03 -650.860566 5.825249 BFGS: 681 10:35:03 -650.907698 5.784462 BFGS: 682 10:35:03 -650.954603 5.742245 BFGS: 683 10:35:03 -651.001339 5.699936 BFGS: 684 10:35:03 -651.047889 5.657316 BFGS: 685 10:35:03 -651.094266 5.614564 BFGS: 686 10:35:03 -651.140715 5.571575 BFGS: 687 10:35:04 -651.186874 5.528204 BFGS: 688 10:35:04 -651.232706 5.485229 BFGS: 689 10:35:04 -651.278354 5.441558 BFGS: 690 10:35:04 -651.323821 5.397877 BFGS: 691 10:35:04 -651.369090 5.353821 BFGS: 692 10:35:04 -651.414163 5.309649 BFGS: 693 10:35:04 -651.459031 5.265190 BFGS: 694 10:35:05 -651.503693 5.220558 BFGS: 695 10:35:05 -651.548142 5.175674 BFGS: 696 10:35:05 -651.592373 5.130590 BFGS: 697 10:35:05 -651.636382 5.085267 BFGS: 698 10:35:05 -651.680166 5.039728 BFGS: 699 10:35:05 -651.723549 4.994435 BFGS: 700 10:35:05 -651.766770 4.948798 BFGS: 701 10:35:06 -651.809792 4.902723 BFGS: 702 10:35:06 -651.852588 4.856268 BFGS: 703 10:35:06 -651.895141 4.809613 BFGS: 704 10:35:06 -651.937439 4.762678 BFGS: 705 10:35:06 -651.979475 4.715530 BFGS: 706 10:35:06 -652.021238 4.668125 BFGS: 707 10:35:06 -652.062724 4.620493 BFGS: 708 10:35:06 -652.103923 4.572612 BFGS: 709 10:35:06 -652.144831 4.524495 BFGS: 710 10:35:07 -652.185439 4.476133 BFGS: 711 10:35:07 -652.225734 4.427652 BFGS: 712 10:35:07 -652.265714 4.378816 BFGS: 713 10:35:07 -652.305378 4.329761 BFGS: 714 10:35:07 -652.344715 4.280418 BFGS: 715 10:35:07 -652.383719 4.230847 BFGS: 716 10:35:07 -652.422380 4.181011 BFGS: 717 10:35:07 -652.460692 4.130937 BFGS: 718 10:35:07 -652.498645 4.080606 BFGS: 719 10:35:08 -652.536233 4.030030 BFGS: 720 10:35:08 -652.573446 3.979199 BFGS: 721 10:35:08 -652.610277 3.928120 BFGS: 722 10:35:08 -652.646718 3.876786 BFGS: 723 10:35:08 -652.682760 3.825201 BFGS: 724 10:35:08 -652.718395 3.773361 BFGS: 725 10:35:08 -652.753614 3.721268 BFGS: 726 10:35:08 -652.788408 3.668919 BFGS: 727 10:35:08 -652.822769 3.616314 BFGS: 728 10:35:08 -652.856692 3.563454 BFGS: 729 10:35:09 -652.890197 3.511665 BFGS: 730 10:35:09 -652.923219 3.458604 BFGS: 731 10:35:09 -652.955777 3.405160 BFGS: 732 10:35:09 -652.987844 3.351270 BFGS: 733 10:35:09 -653.019423 3.297152 BFGS: 734 10:35:09 -653.050498 3.242724 BFGS: 735 10:35:09 -653.081062 3.188057 BFGS: 736 10:35:09 -653.111105 3.133109 BFGS: 737 10:35:09 -653.140616 3.077911 BFGS: 738 10:35:10 -653.169585 3.022441 BFGS: 739 10:35:10 -653.198002 2.966715 BFGS: 740 10:35:10 -653.224976 2.913582 BFGS: 741 10:35:10 -653.252192 2.858170 BFGS: 742 10:35:10 -653.278844 2.801772 BFGS: 743 10:35:10 -653.304978 2.745073 BFGS: 744 10:35:10 -653.330498 2.688035 BFGS: 745 10:35:10 -653.355417 2.630708 BFGS: 746 10:35:11 -653.379720 2.574903 BFGS: 747 10:35:11 -653.403375 2.517046 BFGS: 748 10:35:11 -653.426358 2.459115 BFGS: 749 10:35:11 -653.448666 2.400638 BFGS: 750 10:35:11 -653.470291 2.342017 BFGS: 751 10:35:11 -653.491215 2.283027 BFGS: 752 10:35:11 -653.511451 2.225085 BFGS: 753 10:35:11 -653.530949 2.165805 BFGS: 754 10:35:11 -653.549704 2.106353 BFGS: 755 10:35:12 -653.567701 2.046285 BFGS: 756 10:35:12 -653.584930 1.986081 BFGS: 757 10:35:12 -653.601373 1.925474 BFGS: 758 10:35:12 -653.617017 1.864668 BFGS: 759 10:35:12 -653.631847 1.803524 BFGS: 760 10:35:12 -653.645848 1.742142 BFGS: 761 10:35:12 -653.659004 1.680448 BFGS: 762 10:35:12 -653.671306 1.618490 BFGS: 763 10:35:12 -653.682554 1.558315 BFGS: 764 10:35:13 -653.693013 1.495821 BFGS: 765 10:35:13 -653.702607 1.434026 BFGS: 766 10:35:13 -653.711311 1.370709 BFGS: 767 10:35:13 -653.719022 1.308357 BFGS: 768 10:35:13 -653.725825 1.243893 BFGS: 769 10:35:13 -653.731640 1.180511 BFGS: 770 10:35:13 -653.736483 1.115636 BFGS: 771 10:35:13 -653.740245 1.058917 BFGS: 772 10:35:13 -653.743042 0.992063 BFGS: 773 10:35:14 -653.744765 0.940601 BFGS: 774 10:35:14 -653.745505 0.923712 BFGS: 775 10:35:14 -653.745590 0.923700 BFGS: 776 10:35:14 -653.745631 0.926846 BFGS: 777 10:35:14 -653.745676 0.950643 BFGS: 778 10:35:14 -653.745689 0.956739 BFGS: 779 10:35:14 -653.745734 0.970280 BFGS: 780 10:35:14 -653.745777 0.967703 BFGS: 781 10:35:14 -653.745833 0.950940 BFGS: 782 10:35:15 -653.745876 0.928701 BFGS: 783 10:35:15 -653.745908 0.914508 BFGS: 784 10:35:15 -653.745935 0.911452 BFGS: 785 10:35:15 -653.745970 0.917424 BFGS: 786 10:35:15 -653.746033 0.931868 BFGS: 787 10:35:15 -653.746163 0.954901 BFGS: 788 10:35:15 -653.746455 0.987632 BFGS: 789 10:35:15 -653.747137 1.028407 BFGS: 790 10:35:15 -653.748589 1.067570 BFGS: 791 10:35:15 -653.750836 1.087493 BFGS: 792 10:35:16 -653.754212 1.092525 BFGS: 793 10:35:16 -653.759050 1.084124 BFGS: 794 10:35:16 -653.765773 1.061998 BFGS: 795 10:35:16 -653.775029 1.022908 BFGS: 796 10:35:16 -653.787758 0.961330 BFGS: 797 10:35:16 -653.802711 0.883330 BFGS: 798 10:35:16 -653.817691 0.784101 BFGS: 799 10:35:16 -653.831834 0.782089 BFGS: 800 10:35:16 -653.844948 0.781210 BFGS: 801 10:35:17 -653.856915 0.742755 BFGS: 802 10:35:17 -653.865823 0.678796 BFGS: 803 10:35:17 -653.871642 0.608386 BFGS: 804 10:35:17 -653.875756 0.535054 BFGS: 805 10:35:17 -653.878813 0.458276 BFGS: 806 10:35:17 -653.881034 0.381532 BFGS: 807 10:35:17 -653.882649 0.303805 BFGS: 808 10:35:17 -653.883772 0.225090 BFGS: 809 10:35:17 -653.884483 0.145288 BFGS: 810 10:35:18 -653.884836 0.064295 BFGS: 811 10:35:18 -653.884904 0.013840 BFGS: 812 10:35:18 -653.884913 0.007054 BFGS: 813 10:35:18 -653.884919 0.000805 BFGS: 814 10:35:18 -653.884919 0.000214 BFGS: 815 10:35:18 -653.884919 0.000150 BFGS: 816 10:35:18 -653.884919 0.000074 BFGS: 817 10:35:18 -653.884919 0.000010 BFGS: 818 10:35:18 -653.884919 0.000002 BFGS: 819 10:35:18 -653.884919 0.000001 BFGS: 820 10:35:19 -653.884919 0.000000 BFGS: 821 10:35:19 -653.884919 0.000000 BFGS: 822 10:35:19 -653.884919 0.000000 BFGS: 823 10:35:19 -653.884919 0.000000 BFGS: 824 10:35:19 -653.884919 0.000000 Minimization converged after 824 steps. Maximum force component: 8.740356952183206e-09 eV/Angstrom Maximum stress component: 3.962168427396676e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.05775046e-01 4.94224954e-01 8.60270682e-02] [5.05775046e-01 1.15500928e-02 8.60270682e-02] [9.88449907e-01 4.94224954e-01 8.60270682e-02] [1.72441713e-01 8.27558287e-01 4.19360402e-01] [1.72441713e-01 3.44883426e-01 4.19360402e-01] [6.55116574e-01 8.27558287e-01 4.19360402e-01] [8.39108380e-01 1.60891620e-01 7.52693735e-01] [8.39108380e-01 6.78216759e-01 7.52693735e-01] [3.21783241e-01 1.60891620e-01 7.52693735e-01] [1.70425096e-01 8.29574904e-01 1.92154747e-01] [1.70425096e-01 3.40850191e-01 1.92154747e-01] [6.59149809e-01 8.29574904e-01 1.92154747e-01] [8.37091762e-01 1.62908238e-01 5.25488080e-01] [8.37091762e-01 6.74183525e-01 5.25488080e-01] [3.25816475e-01 1.62908238e-01 5.25488080e-01] [5.03758429e-01 4.96241571e-01 8.58821414e-01] [5.03758429e-01 7.51685811e-03 8.58821414e-01] [9.92483142e-01 4.96241571e-01 8.58821414e-01] [4.84243841e-01 5.15756159e-01 3.06412811e-01] [4.84243841e-01 9.68487682e-01 3.06412811e-01] [3.15123175e-02 5.15756159e-01 3.06412811e-01] [1.50910508e-01 8.49089492e-01 6.39746144e-01] [1.50910508e-01 3.01821016e-01 6.39746144e-01] [6.98178984e-01 8.49089492e-01 6.39746144e-01] [8.17577175e-01 1.82422825e-01 9.73079478e-01] [8.17577175e-01 6.35154349e-01 9.73079478e-01] [3.64845651e-01 1.82422825e-01 9.73079478e-01] [2.33701105e-17 2.14314394e-16 2.21568992e-01] [6.66666667e-01 3.33333333e-01 5.54902325e-01] [3.33333333e-01 6.66666667e-01 8.88235658e-01] [4.97170573e-17 2.14314394e-16 4.37202779e-01] [6.66666667e-01 3.33333333e-01 7.70536112e-01] [3.33333333e-01 6.66666667e-01 1.03869446e-01] [8.88533097e-17 2.14314394e-16 4.96170615e-03] [6.66666667e-01 3.33333333e-01 3.38295039e-01] [3.33333333e-01 6.66666667e-01 6.71628373e-01] [2.43050143e-17 1.42876262e-16 5.00902899e-01] [6.66666667e-01 3.33333333e-01 8.34236232e-01] [3.33333333e-01 6.66666667e-01 1.67569566e-01] [3.84300184e-17 1.42876262e-16 5.65528870e-01] [6.66666667e-01 3.33333333e-01 8.98862204e-01] [3.33333333e-01 6.66666667e-01 2.32195537e-01] [5.27097078e-17 1.42876262e-16 7.92387362e-01] [6.66666667e-01 3.33333333e-01 1.25720696e-01] [3.33333333e-01 6.66666667e-01 4.59054029e-01] [6.09623050e-01 3.90376950e-01 3.90042090e-01] [6.09623050e-01 2.19246100e-01 3.90042090e-01] [7.80753900e-01 3.90376950e-01 3.90042090e-01] [2.76289717e-01 7.23710283e-01 7.23375423e-01] [2.76289717e-01 5.52579433e-01 7.23375423e-01] [4.47420567e-01 7.23710283e-01 7.23375423e-01] [9.42956383e-01 5.70436167e-02 5.67087568e-02] [9.42956383e-01 8.85912767e-01 5.67087568e-02] [1.14087233e-01 5.70436167e-02 5.67087568e-02] [5.66597681e-02 9.43340232e-01 2.74145807e-01] [5.66597681e-02 1.13319536e-01 2.74145807e-01] [8.86680464e-01 9.43340232e-01 2.74145807e-01] [7.23326435e-01 2.76673565e-01 6.07479141e-01] [7.23326435e-01 4.46652870e-01 6.07479141e-01] [5.53347130e-01 2.76673565e-01 6.07479141e-01] [3.89993101e-01 6.10006899e-01 9.40812474e-01] [3.89993101e-01 7.79986203e-01 9.40812474e-01] [2.20013797e-01 6.10006899e-01 9.40812474e-01] [6.09639461e-01 3.90360539e-01 1.77624689e-01] [6.09639461e-01 2.19278921e-01 1.77624689e-01] [7.80721079e-01 3.90360539e-01 1.77624689e-01] [2.76306127e-01 7.23693873e-01 5.10958022e-01] [2.76306127e-01 5.52612254e-01 5.10958022e-01] [4.47387746e-01 7.23693873e-01 5.10958022e-01] [9.42972794e-01 5.70272061e-02 8.44291356e-01] [9.42972794e-01 8.85945588e-01 8.44291356e-01] [1.14054412e-01 5.70272061e-02 8.44291356e-01] [1.52563679e-17 2.14314394e-16 1.33471406e-01] [6.66666667e-01 3.33333333e-01 4.66804739e-01] [3.33333333e-01 6.66666667e-01 8.00138072e-01] [4.17589200e-17 2.14314394e-16 3.51068246e-01] [6.66666667e-01 3.33333333e-01 6.84401579e-01] [3.33333333e-01 6.66666667e-01 1.77349122e-02] [8.07183063e-17 2.14314394e-16 9.20619563e-01] [6.66666667e-01 3.33333333e-01 2.53952896e-01] [3.33333333e-01 6.66666667e-01 5.87286229e-01]] cellpar = Cell([[7.741891755852671, 9.494797712716564e-18, -1.8710239173726824e-15], [-3.8709458779263355, 6.7046749339177225, -7.33557292523971e-15], [-7.626236173200752e-15, -3.3117350498248144e-14, 20.583559431715177]]) forces = [[-1.98961666e-09 1.14870571e-09 4.95456391e-10] [-6.80219510e-26 -2.29741143e-09 4.95456391e-10] [ 1.98961666e-09 1.14870571e-09 4.95456391e-10] [-1.98961666e-09 1.14870571e-09 4.95456391e-10] [-2.61473221e-25 -2.29741143e-09 4.95456391e-10] [ 1.98961666e-09 1.14870571e-09 4.95456391e-10] [-1.98961666e-09 1.14870571e-09 4.95456391e-10] [-6.80219510e-26 -2.29741143e-09 4.95456391e-10] [ 1.98961666e-09 1.14870571e-09 4.95456391e-10] [-5.21535231e-09 3.01108506e-09 5.25802912e-10] [-1.27609784e-25 -6.02217013e-09 5.25802912e-10] [ 5.21535231e-09 3.01108506e-09 5.25802912e-10] [-5.21535231e-09 3.01108506e-09 5.25802912e-10] [-5.27856207e-25 -6.02217013e-09 5.25802912e-10] [ 5.21535231e-09 3.01108506e-09 5.25802912e-10] [-5.21535231e-09 3.01108506e-09 5.25802912e-10] [ 2.85980522e-25 -6.02217013e-09 5.25802912e-10] [ 5.21535231e-09 3.01108506e-09 5.25802912e-10] [-8.53004781e-11 4.92482540e-11 -7.96322520e-10] [ 2.95188424e-25 -9.84965080e-11 -7.96322520e-10] [ 8.53004781e-11 4.92482540e-11 -7.96322520e-10] [-8.53004781e-11 4.92482540e-11 -7.96322520e-10] [ 2.94771427e-25 -9.84965080e-11 -7.96322520e-10] [ 8.53004781e-11 4.92482540e-11 -7.96322520e-10] [-8.53004781e-11 4.92482540e-11 -7.96322520e-10] [ 3.07696124e-25 -9.84965080e-11 -7.96322520e-10] [ 8.53004781e-11 4.92482540e-11 -7.96322520e-10] [-1.81751310e-24 -7.89265071e-24 4.90555079e-09] [-1.81751310e-24 -7.89265071e-24 4.90555079e-09] [-1.81751310e-24 -7.89265071e-24 4.90555079e-09] [-2.36788782e-24 -1.02826833e-23 6.39103729e-09] [-2.36788782e-24 -1.02826833e-23 6.39103729e-09] [-2.36788782e-24 -1.02826833e-23 6.39103729e-09] [-1.24304393e-24 -5.39798671e-24 3.35503229e-09] [-1.24304393e-24 -5.39798671e-24 3.35503229e-09] [-1.24304393e-24 -5.39798671e-24 3.35503229e-09] [ 3.23830303e-24 1.40625658e-23 -8.74035695e-09] [ 3.23830303e-24 1.40625752e-23 -8.74035695e-09] [ 3.23830846e-24 1.40625658e-23 -8.74035695e-09] [-1.47884399e-24 -6.42193316e-24 3.99145275e-09] [-1.47884670e-24 -6.42193316e-24 3.99145275e-09] [-1.47884670e-24 -6.42193316e-24 3.99145275e-09] [-5.29183003e-25 -2.29800633e-24 1.42828907e-09] [-5.29183003e-25 -2.29800633e-24 1.42828907e-09] [-5.29188431e-25 -2.29800163e-24 1.42828907e-09] [-3.56713335e-10 2.05948540e-10 -1.21709784e-09] [ 4.36615193e-25 -4.11897080e-10 -1.21709784e-09] [ 3.56713335e-10 2.05948540e-10 -1.21709784e-09] [-3.56713335e-10 2.05948540e-10 -1.21709784e-09] [ 4.36615193e-25 -4.11897080e-10 -1.21709784e-09] [ 3.56713335e-10 2.05948540e-10 -1.21709784e-09] [-3.56713335e-10 2.05948540e-10 -1.21709784e-09] [ 4.36615193e-25 -4.11897080e-10 -1.21709784e-09] [ 3.56713335e-10 2.05948540e-10 -1.21709784e-09] [ 1.29939993e-09 -7.50208900e-10 -3.59001929e-09] [ 1.14692765e-24 1.50041780e-09 -3.59001929e-09] [-1.29939993e-09 -7.50208900e-10 -3.59001929e-09] [ 1.29939993e-09 -7.50208900e-10 -3.59001929e-09] [ 1.35372280e-24 1.50041780e-09 -3.59001929e-09] [-1.29939993e-09 -7.50208900e-10 -3.59001929e-09] [ 1.29939993e-09 -7.50208900e-10 -3.59001929e-09] [ 1.14692765e-24 1.50041780e-09 -3.59001929e-09] [-1.29939993e-09 -7.50208900e-10 -3.59001929e-09] [-3.11452429e-10 1.79817144e-10 -3.34194070e-10] [ 1.45334682e-25 -3.59634288e-10 -3.34194070e-10] [ 3.11452429e-10 1.79817144e-10 -3.34194070e-10] [-3.11452429e-10 1.79817144e-10 -3.34194070e-10] [ 1.45334682e-25 -3.59634288e-10 -3.34194070e-10] [ 3.11452429e-10 1.79817144e-10 -3.34194070e-10] [-3.11452429e-10 1.79817144e-10 -3.34194070e-10] [ 1.20319281e-25 -3.59634288e-10 -3.34194070e-10] [ 3.11452429e-10 1.79817144e-10 -3.34194070e-10] [-1.53483652e-24 -6.66511799e-24 4.14259747e-09] [-1.53483788e-24 -6.66511799e-24 4.14259747e-09] [-1.53483788e-24 -6.66511799e-24 4.14259747e-09] [ 3.11117449e-25 1.35104465e-24 -8.39720192e-10] [ 3.11117449e-25 1.35104465e-24 -8.39720192e-10] [ 3.11117449e-25 1.35104465e-24 -8.39720192e-10] [-4.26965322e-26 -1.85412042e-25 1.15239889e-10] [-4.26965322e-26 -1.85412042e-25 1.15239889e-10] [-4.26965322e-26 -1.85412042e-25 1.15239889e-10]] stress = [-3.96216843e-11 -3.96216843e-11 -2.19968657e-11 -1.03518745e-25 1.88759554e-27 -8.17772553e-26] energy per atom = -8.072653318580416 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.17462266 0.82537734 0.33036888] [0.8248882 0.1751118 0.11712935] [0.50820328 0.49179672 0.22957727] [0. 0. 0.16932263] [0. 0. 0.59781366] [0. 0. 0.84951157] [0. 0. 0.07438753] [0. 0. 0.72518771] [0. 0. 0.37923781] [0.8748637 0.1251363 0.25562277] [0.45915461 0.54084539 0.13351363] [0.53927716 0.46072284 0.32490227] [0. 0. 0.01095033] [0. 0. 0.44448765] [0. 0. 0.2322586 ]] spacegroup = 160 cell = [[7.0905, 0, 0], [-3.54525, 6.1405531255336, 0], [0, 0, 25.7797]] ========================================= Step Time Energy fmax BFGS: 0 10:35:28 -343.159389 35.262642 BFGS: 1 10:35:29 -366.100058 14.687848 BFGS: 2 10:35:29 -372.420445 29.659922 BFGS: 3 10:35:30 -380.750661 12.824978 BFGS: 4 10:35:30 -386.919640 10.323444 BFGS: 5 10:35:31 -390.063940 6.318601 BFGS: 6 10:35:31 -392.216452 2.940519 BFGS: 7 10:35:32 -393.516298 2.270017 BFGS: 8 10:35:32 -394.456000 2.237705 BFGS: 9 10:35:33 -395.135596 2.150643 BFGS: 10 10:35:33 -395.680795 2.052963 BFGS: 11 10:35:34 -396.158069 1.964387 BFGS: 12 10:35:34 -396.608180 1.890436 BFGS: 13 10:35:35 -397.052826 1.828590 BFGS: 14 10:35:35 -397.504386 1.993029 BFGS: 15 10:35:36 -397.964510 2.221186 BFGS: 16 10:35:37 -398.430594 2.443008 BFGS: 17 10:35:37 -398.924735 2.656840 BFGS: 18 10:35:38 -399.478959 3.218606 BFGS: 19 10:35:38 -400.161925 3.834454 BFGS: 20 10:35:39 -401.096935 4.678949 BFGS: 21 10:35:40 -402.556636 5.843300 BFGS: 22 10:35:40 -404.854333 7.295035 BFGS: 23 10:35:41 -407.643904 7.571032 BFGS: 24 10:35:41 -410.186825 4.092306 BFGS: 25 10:35:42 -411.363131 9.704401 BFGS: 26 10:35:42 -412.386047 7.100163 BFGS: 27 10:35:43 -413.112620 6.558616 BFGS: 28 10:35:43 -413.742986 6.295279 BFGS: 29 10:35:44 -414.326649 5.447761 BFGS: 30 10:35:45 -414.869731 4.627684 BFGS: 31 10:35:45 -415.367588 3.444249 BFGS: 32 10:35:46 -415.824651 2.624566 BFGS: 33 10:35:47 -416.253944 2.521074 BFGS: 34 10:35:47 -416.670747 2.416539 BFGS: 35 10:35:48 -417.087847 2.297561 BFGS: 36 10:35:48 -417.511423 2.925082 BFGS: 37 10:35:49 -417.937923 4.377865 BFGS: 38 10:35:50 -418.360726 5.975932 BFGS: 39 10:35:50 -418.753909 7.837477 BFGS: 40 10:35:51 -419.091625 9.596233 BFGS: 41 10:35:51 -419.550342 9.979490 BFGS: 42 10:35:52 -420.091338 9.927751 BFGS: 43 10:35:52 -420.641784 9.477486 BFGS: 44 10:35:53 -421.178045 9.214213 BFGS: 45 10:35:53 -421.779001 8.316927 BFGS: 46 10:35:54 -422.396204 8.060552 BFGS: 47 10:35:54 -423.042183 7.633120 BFGS: 48 10:35:55 -423.591204 8.024761 BFGS: 49 10:35:56 -424.185087 8.042105 BFGS: 50 10:35:56 -424.830394 7.499135 BFGS: 51 10:35:57 -425.418443 7.761944 BFGS: 52 10:35:57 -426.011210 8.072309 BFGS: 53 10:35:58 -426.608026 8.367962 BFGS: 54 10:35:58 -427.210623 8.711648 BFGS: 55 10:35:59 -427.817786 9.019628 BFGS: 56 10:35:59 -428.428239 9.393175 BFGS: 57 10:36:00 -429.042180 9.696775 BFGS: 58 10:36:00 -429.654131 10.152539 BFGS: 59 10:36:01 -430.193744 10.953372 BFGS: 60 10:36:01 -430.899708 11.024684 BFGS: 61 10:36:02 -431.570372 11.594251 BFGS: 62 10:36:02 -432.274022 11.767952 BFGS: 63 10:36:03 -432.942990 12.432003 BFGS: 64 10:36:03 -433.684086 11.949976 BFGS: 65 10:36:04 -434.402146 12.317023 BFGS: 66 10:36:04 -435.257250 12.792791 BFGS: 67 10:36:05 -435.981759 13.127696 BFGS: 68 10:36:05 -436.708150 13.462239 BFGS: 69 10:36:06 -437.433472 13.767027 BFGS: 70 10:36:06 -438.160430 14.028872 BFGS: 71 10:36:07 -438.892767 14.244114 BFGS: 72 10:36:07 -439.635934 14.679969 BFGS: 73 10:36:08 -440.395388 15.398685 BFGS: 74 10:36:08 -441.178080 16.139603 BFGS: 75 10:36:09 -441.989143 16.932267 BFGS: 76 10:36:09 -442.831722 17.784485 BFGS: 77 10:36:09 -443.699876 18.733379 BFGS: 78 10:36:10 -444.571210 19.769195 BFGS: 79 10:36:10 -445.385878 20.914422 BFGS: 80 10:36:11 -446.035748 22.009331 BFGS: 81 10:36:11 -446.393717 24.685678 BFGS: 82 10:36:12 -446.525946 24.321132 BFGS: 83 10:36:13 -446.771111 25.479034 BFGS: 84 10:36:13 -446.855387 22.561766 BFGS: 85 10:36:14 -446.947899 23.672518 BFGS: 86 10:36:15 -447.106939 24.768921 BFGS: 87 10:36:15 -447.251563 25.024731 BFGS: 88 10:36:16 -447.480188 24.357005 BFGS: 89 10:36:16 -447.717525 23.604990 BFGS: 90 10:36:17 -447.971094 22.752064 BFGS: 91 10:36:18 -448.240864 21.845142 BFGS: 92 10:36:19 -448.531120 20.858737 BFGS: 93 10:36:19 -448.850201 19.781150 BFGS: 94 10:36:20 -449.212272 18.625327 BFGS: 95 10:36:21 -449.640573 17.381483 BFGS: 96 10:36:23 -450.153941 16.091132 BFGS: 97 10:36:24 -450.775996 14.772592 BFGS: 98 10:36:24 -451.477308 13.546263 BFGS: 99 10:36:25 -452.203236 12.490191 BFGS: 100 10:36:26 -453.136241 11.648449 BFGS: 101 10:36:27 -454.420512 11.058692 BFGS: 102 10:36:28 -456.436433 10.876201 BFGS: 103 10:36:29 -458.914448 10.655727 BFGS: 104 10:36:30 -461.494955 10.322212 BFGS: 105 10:36:31 -462.464421 9.998425 BFGS: 106 10:36:32 -463.213398 9.137126 BFGS: 107 10:36:33 -463.915206 8.744813 BFGS: 108 10:36:34 -464.619160 7.836554 BFGS: 109 10:36:35 -465.211415 7.595054 BFGS: 110 10:36:36 -465.737437 7.246557 BFGS: 111 10:36:37 -466.273035 6.831615 BFGS: 112 10:36:38 -466.812599 6.325502 BFGS: 113 10:36:39 -467.351491 5.738689 BFGS: 114 10:36:40 -467.853177 5.335157 BFGS: 115 10:36:41 -468.304256 4.928301 BFGS: 116 10:36:42 -468.694176 4.459637 BFGS: 117 10:36:43 -469.037271 3.932882 BFGS: 118 10:36:44 -469.345294 3.378818 BFGS: 119 10:36:45 -469.635658 2.801836 BFGS: 120 10:36:46 -469.917690 2.222813 BFGS: 121 10:36:47 -470.203058 1.644103 BFGS: 122 10:36:48 -470.480596 1.497157 BFGS: 123 10:36:49 -470.769118 1.801993 BFGS: 124 10:36:50 -471.159578 1.980205 BFGS: 125 10:36:51 -471.944938 2.643719 BFGS: 126 10:36:53 -472.288307 11.623695 BFGS: 127 10:36:54 -474.067825 11.099404 BFGS: 128 10:36:55 -476.574162 8.806010 BFGS: 129 10:36:57 -479.376507 7.445779 BFGS: 130 10:36:58 -482.652388 8.186893 BFGS: 131 10:36:59 -486.511149 8.999405 BFGS: 132 10:37:01 -490.947543 9.664611 BFGS: 133 10:37:02 -495.840844 10.474392 BFGS: 134 10:37:03 -500.842538 10.499557 BFGS: 135 10:37:05 -505.368350 10.531455 BFGS: 136 10:37:06 -508.889213 9.707211 BFGS: 137 10:37:08 -511.569827 8.519241 BFGS: 138 10:37:09 -513.964038 7.135897 BFGS: 139 10:37:11 -516.170192 7.054617 BFGS: 140 10:37:12 -518.171318 6.786539 BFGS: 141 10:37:14 -520.147618 6.732869 BFGS: 142 10:37:15 -521.956692 6.138055 BFGS: 143 10:37:16 -523.641522 5.554279 BFGS: 144 10:37:17 -525.092032 4.676058 BFGS: 145 10:37:19 -526.273479 4.424844 BFGS: 146 10:37:20 -527.200739 4.229224 BFGS: 147 10:37:21 -527.956068 4.115930 BFGS: 148 10:37:22 -528.607940 4.084554 BFGS: 149 10:37:24 -529.139621 4.126707 BFGS: 150 10:37:24 -529.582073 4.465950 BFGS: 151 10:37:25 -529.921675 4.823550 BFGS: 152 10:37:25 -530.199085 5.053381 BFGS: 153 10:37:26 -530.410419 5.203932 BFGS: 154 10:37:27 -530.556439 5.322156 BFGS: 155 10:37:27 -530.658528 5.364890 BFGS: 156 10:37:28 -530.739852 5.168977 BFGS: 157 10:37:28 -530.800454 4.844527 BFGS: 158 10:37:29 -530.835523 4.614758 BFGS: 159 10:37:30 -530.856091 4.686810 BFGS: 160 10:37:30 -530.869738 4.811462 BFGS: 161 10:37:31 -530.883988 4.873847 BFGS: 162 10:37:32 -530.900748 4.882676 BFGS: 163 10:37:32 -530.921978 4.888660 BFGS: 164 10:37:33 -530.946649 5.005591 BFGS: 165 10:37:34 -530.973168 5.075369 BFGS: 166 10:37:34 -531.000000 5.118571 BFGS: 167 10:37:35 -531.025233 5.144616 BFGS: 168 10:37:36 -531.048400 5.161952 BFGS: 169 10:37:37 -531.069199 5.177472 BFGS: 170 10:37:37 -531.087986 5.192336 BFGS: 171 10:37:38 -531.104918 5.206444 BFGS: 172 10:37:39 -531.120686 5.223199 BFGS: 173 10:37:39 -531.135140 5.284041 BFGS: 174 10:37:40 -531.148722 5.339269 BFGS: 175 10:37:40 -531.161473 5.388394 BFGS: 176 10:37:41 -531.173339 5.430236 BFGS: 177 10:37:42 -531.184253 5.463262 BFGS: 178 10:37:43 -531.194233 5.482805 BFGS: 179 10:37:44 -531.202191 5.473173 BFGS: 180 10:37:45 -531.210140 5.433764 BFGS: 181 10:37:46 -531.223663 5.366132 BFGS: 182 10:37:47 -531.241688 5.389650 BFGS: 183 10:37:48 -531.269249 5.404237 BFGS: 184 10:37:49 -531.313441 5.403670 BFGS: 185 10:37:50 -531.384422 5.367978 BFGS: 186 10:37:51 -531.498515 5.259197 BFGS: 187 10:37:52 -531.685021 4.965613 BFGS: 188 10:37:53 -532.009594 3.987128 BFGS: 189 10:37:54 -532.292471 2.492808 BFGS: 190 10:37:55 -532.493717 1.968309 BFGS: 191 10:37:56 -532.579117 1.639696 BFGS: 192 10:37:58 -532.636702 1.389883 BFGS: 193 10:37:59 -532.682209 1.172557 BFGS: 194 10:38:00 -532.720476 0.969920 BFGS: 195 10:38:01 -532.752339 0.777466 BFGS: 196 10:38:03 -532.778465 0.609973 BFGS: 197 10:38:04 -532.799034 0.481826 BFGS: 198 10:38:05 -532.814096 0.352321 BFGS: 199 10:38:06 -532.823599 0.262996 BFGS: 200 10:38:08 -532.827493 0.274592 BFGS: 201 10:38:09 -532.827790 0.276320 BFGS: 202 10:38:11 -532.828029 0.277244 BFGS: 203 10:38:12 -532.828087 0.277100 BFGS: 204 10:38:13 -532.828173 0.276749 BFGS: 205 10:38:14 -532.828252 0.276135 BFGS: 206 10:38:16 -532.828380 0.275457 BFGS: 207 10:38:17 -532.828645 0.274335 BFGS: 208 10:38:18 -532.829251 0.272555 BFGS: 209 10:38:19 -532.830399 0.269713 BFGS: 210 10:38:21 -532.834425 0.261479 BFGS: 211 10:38:22 -532.842245 0.338071 BFGS: 212 10:38:23 -532.856007 0.436752 BFGS: 213 10:38:25 -532.874618 0.454425 BFGS: 214 10:38:26 -532.892977 0.395099 BFGS: 215 10:38:27 -532.908623 0.269804 BFGS: 216 10:38:29 -532.917812 0.099519 BFGS: 217 10:38:30 -532.919415 0.063374 BFGS: 218 10:38:32 -532.919814 0.028455 BFGS: 219 10:38:33 -532.919897 0.009752 BFGS: 220 10:38:34 -532.919908 0.004687 BFGS: 221 10:38:36 -532.919910 0.001970 BFGS: 222 10:38:37 -532.919910 0.000720 BFGS: 223 10:38:38 -532.919910 0.000248 BFGS: 224 10:38:40 -532.919910 0.000050 BFGS: 225 10:38:41 -532.919910 0.000021 BFGS: 226 10:38:42 -532.919910 0.000008 BFGS: 227 10:38:42 -532.919910 0.000003 BFGS: 228 10:38:43 -532.919910 0.000001 BFGS: 229 10:38:43 -532.919910 0.000001 BFGS: 230 10:38:44 -532.919910 0.000000 BFGS: 231 10:38:44 -532.919910 0.000000 BFGS: 232 10:38:45 -532.919910 0.000000 BFGS: 233 10:38:45 -532.919910 0.000000 BFGS: 234 10:38:46 -532.919910 0.000000 Minimization converged after 234 steps. Maximum force component: 6.950314610703771e-09 eV/Angstrom Maximum stress component: 1.6563020687349563e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.14714565 0.85285435 0.33448668] [0.14714565 0.29429129 0.33448668] [0.70570871 0.85285435 0.33448668] [0.81381231 0.18618769 0.66782001] [0.81381231 0.62762463 0.66782001] [0.37237537 0.18618769 0.66782001] [0.48047898 0.51952102 0.00115334] [0.48047898 0.96095796 0.00115334] [0.03904204 0.51952102 0.00115334] [0.81190753 0.18809247 0.11155709] [0.81190753 0.62381505 0.11155709] [0.37618495 0.18809247 0.11155709] [0.47857419 0.52142581 0.44489042] [0.47857419 0.95714838 0.44489042] [0.04285162 0.52142581 0.44489042] [0.14524086 0.85475914 0.77822375] [0.14524086 0.29048172 0.77822375] [0.70951828 0.85475914 0.77822375] [0.48969423 0.51030577 0.22763758] [0.48969423 0.97938845 0.22763758] [0.02061155 0.51030577 0.22763758] [0.15636089 0.84363911 0.56097091] [0.15636089 0.31272179 0.56097091] [0.68727821 0.84363911 0.56097091] [0.82302756 0.17697244 0.89430425] [0.82302756 0.64605512 0.89430425] [0.35394488 0.17697244 0.89430425] [1. 0. 0.16812712] [0.66666667 0.33333333 0.50146046] [0.33333333 0.66666667 0.83479379] [1. 1. 0.63971275] [0.66666667 0.33333333 0.97304609] [0.33333333 0.66666667 0.30637942] [1. 1. 0.84815688] [0.66666667 0.33333333 0.18149022] [0.33333333 0.66666667 0.51482355] [1. 0. 0.11307146] [0.66666667 0.33333333 0.44640479] [0.33333333 0.66666667 0.77973813] [1. 1. 0.6960068 ] [0.66666667 0.33333333 0.02934013] [0.33333333 0.66666667 0.36267347] [1. 0. 0.40541949] [0.66666667 0.33333333 0.73875282] [0.33333333 0.66666667 0.07208616] [0.8550864 0.1449136 0.26715466] [0.8550864 0.71017281 0.26715466] [0.28982719 0.1449136 0.26715466] [0.52175307 0.47824693 0.600488 ] [0.52175307 0.04350614 0.600488 ] [0.95649386 0.47824693 0.600488 ] [0.18841974 0.81158026 0.93382133] [0.18841974 0.37683947 0.93382133] [0.62316053 0.81158026 0.93382133] [0.43587292 0.56412708 0.09453758] [0.43587292 0.87174585 0.09453758] [0.12825415 0.56412708 0.09453758] [0.10253959 0.89746041 0.42787091] [0.10253959 0.20507918 0.42787091] [0.79492082 0.89746041 0.42787091] [0.76920626 0.23079374 0.76120424] [0.76920626 0.53841251 0.76120424] [0.46158749 0.23079374 0.76120424] [0.60144895 0.39855105 0.30604818] [0.60144895 0.2028979 0.30604818] [0.7971021 0.39855105 0.30604818] [0.26811562 0.73188438 0.63938151] [0.26811562 0.53623123 0.63938151] [0.46376877 0.73188438 0.63938151] [0.93478228 0.06521772 0.97271485] [0.93478228 0.86956457 0.97271485] [0.13043543 0.06521772 0.97271485] [1. 0. 0.03920505] [0.66666667 0.33333333 0.37253838] [0.33333333 0.66666667 0.70587171] [1. 1. 0.48044916] [0.66666667 0.33333333 0.81378249] [0.33333333 0.66666667 0.14711583] [1. 0. 0.24208599] [0.66666667 0.33333333 0.57541932] [0.33333333 0.66666667 0.90875265]] cellpar = Cell([[6.745064644070771, 6.06279729070064e-17, 6.29641818398495e-16], [-3.372532322035386, 5.841397331933516, 2.2569696464675516e-15], [2.7619612622216167e-15, 1.1862867006940319e-14, 23.853262007095722]]) forces = [[ 9.56449710e-10 -5.52206497e-10 2.04960033e-10] [-8.14601863e-26 1.10441299e-09 2.04960033e-10] [-9.56449710e-10 -5.52206497e-10 2.04960033e-10] [ 9.56449710e-10 -5.52206497e-10 2.04960033e-10] [-8.14601863e-26 1.10441299e-09 2.04960033e-10] [-9.56449710e-10 -5.52206497e-10 2.04960033e-10] [ 9.56449710e-10 -5.52206497e-10 2.04960033e-10] [-1.05019283e-26 1.10441299e-09 2.04960033e-10] [-9.56449710e-10 -5.52206497e-10 2.04960033e-10] [-8.01347953e-11 4.62658456e-11 -1.09088923e-10] [-1.35621408e-26 -9.25316912e-11 -1.09088923e-10] [ 8.01347953e-11 4.62658456e-11 -1.09088923e-10] [-8.01347953e-11 4.62658456e-11 -1.09088923e-10] [-1.79970319e-26 -9.25316912e-11 -1.09088923e-10] [ 8.01347953e-11 4.62658456e-11 -1.09088923e-10] [-8.01347953e-11 4.62658456e-11 -1.09088923e-10] [-7.09979223e-27 -9.25316912e-11 -1.09088923e-10] [ 8.01347953e-11 4.62658456e-11 -1.09088923e-10] [ 1.42165050e-10 -8.20790297e-11 9.68301126e-11] [ 7.16365515e-28 1.64158059e-10 9.68301126e-11] [-1.42165050e-10 -8.20790297e-11 9.68301126e-11] [ 1.42165050e-10 -8.20790297e-11 9.68301126e-11] [ 4.77128034e-27 1.64158059e-10 9.68301126e-11] [-1.42165050e-10 -8.20790297e-11 9.68301126e-11] [ 1.42165050e-10 -8.20790297e-11 9.68301126e-11] [ 4.77128034e-27 1.64158059e-10 9.68301126e-11] [-1.42165050e-10 -8.20790297e-11 9.68301126e-11] [ 3.37456304e-25 1.44940472e-24 2.91439081e-09] [ 3.37456341e-25 1.44940472e-24 2.91439081e-09] [ 3.37456322e-25 1.44940470e-24 2.91439081e-09] [-1.15468708e-26 -4.95960975e-26 -9.97253621e-11] [-1.15471665e-26 -4.95960975e-26 -9.97253621e-11] [-1.15471665e-26 -4.95960975e-26 -9.97253621e-11] [ 2.55104364e-26 1.09569573e-25 2.20317038e-10] [ 2.55104364e-26 1.09569573e-25 2.20317038e-10] [ 2.55104364e-26 1.09569573e-25 2.20317038e-10] [-8.05852343e-26 -3.46169504e-25 -6.96043921e-10] [-8.05852343e-26 -3.46169504e-25 -6.96043921e-10] [-8.05852343e-26 -3.46169504e-25 -6.96043921e-10] [-7.17442170e-26 -3.08147734e-25 -6.19608112e-10] [-7.17442170e-26 -3.08147734e-25 -6.19608112e-10] [-7.17442170e-26 -3.08147734e-25 -6.19608112e-10] [ 1.61319009e-25 6.92879359e-25 1.39320730e-09] [ 1.61326104e-25 6.92871167e-25 1.39320730e-09] [ 1.61319009e-25 6.92879359e-25 1.39320730e-09] [ 6.99162047e-10 -4.03661396e-10 -1.54361897e-10] [ 2.57267686e-26 8.07322793e-10 -1.54361897e-10] [-6.99162047e-10 -4.03661396e-10 -1.54361897e-10] [ 6.99162047e-10 -4.03661396e-10 -1.54361897e-10] [-7.76708080e-26 8.07322793e-10 -1.54361897e-10] [-6.99162047e-10 -4.03661396e-10 -1.54361897e-10] [ 6.99162047e-10 -4.03661396e-10 -1.54361897e-10] [-6.14511487e-26 8.07322793e-10 -1.54361897e-10] [-6.99162047e-10 -4.03661396e-10 -1.54361897e-10] [-8.75366869e-10 5.05393298e-10 -3.98432750e-10] [-4.68999150e-26 -1.01078660e-09 -3.98432750e-10] [ 8.75366869e-10 5.05393298e-10 -3.98432750e-10] [-8.75366869e-10 5.05393298e-10 -3.98432750e-10] [ 1.43675579e-25 -1.01078660e-09 -3.98432750e-10] [ 8.75366869e-10 5.05393298e-10 -3.98432750e-10] [-8.75366869e-10 5.05393298e-10 -3.98432750e-10] [-4.68999150e-26 -1.01078660e-09 -3.98432750e-10] [ 8.75366869e-10 5.05393298e-10 -3.98432750e-10] [-7.44195215e-10 4.29661308e-10 1.09937901e-09] [ 2.35314356e-25 -8.59322615e-10 1.09937901e-09] [ 7.44195215e-10 4.29661308e-10 1.09937901e-09] [-7.44195215e-10 4.29661308e-10 1.09937901e-09] [ 1.48136439e-25 -8.59322615e-10 1.09937901e-09] [ 7.44195215e-10 4.29661308e-10 1.09937901e-09] [-7.44195215e-10 4.29661308e-10 1.09937901e-09] [ 3.22492273e-25 -8.59322615e-10 1.09937901e-09] [ 7.44195215e-10 4.29661308e-10 1.09937901e-09] [-8.04773431e-25 -3.45657891e-24 -6.95031461e-09] [-8.04773431e-25 -3.45657993e-24 -6.95031461e-09] [-8.04773431e-25 -3.45657993e-24 -6.95031461e-09] [ 1.05111798e-25 4.51459358e-25 9.07771987e-10] [ 1.05111798e-25 4.51459358e-25 9.07771987e-10] [ 1.05110616e-25 4.51459358e-25 9.07771987e-10] [ 8.24588994e-26 3.54168239e-25 7.12143852e-10] [ 8.24588994e-26 3.54168239e-25 7.12143852e-10] [ 8.24588994e-26 3.54168239e-25 7.12143852e-10]] stress = [-1.65630207e-11 -1.65630207e-11 -9.84371420e-12 1.67795681e-26 -4.45250729e-27 -2.93954092e-26] energy per atom = -6.579258147380627 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1