element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:11:44 2136.384358 694.317293 BFGS: 1 16:11:44 1476.259708 459.549263 BFGS: 2 16:11:44 1367.525517 455.612761 BFGS: 3 16:11:44 1261.652046 450.586031 BFGS: 4 16:11:44 1160.920868 433.725693 BFGS: 5 16:11:44 1032.643853 370.671207 BFGS: 6 16:11:44 976.500450 349.822949 BFGS: 7 16:11:44 932.757754 333.086236 BFGS: 8 16:11:44 890.136077 316.382659 BFGS: 9 16:11:44 847.638176 298.856848 BFGS: 10 16:11:44 811.345986 283.952523 BFGS: 11 16:11:44 781.904874 272.013872 BFGS: 12 16:11:44 754.543349 260.789013 BFGS: 13 16:11:44 727.318115 249.609903 BFGS: 14 16:11:44 700.393853 238.381179 BFGS: 15 16:11:44 673.974060 227.197724 BFGS: 16 16:11:44 648.310710 216.221343 BFGS: 17 16:11:44 623.676113 205.626507 BFGS: 18 16:11:44 600.317086 195.567100 BFGS: 19 16:11:44 578.415815 186.155586 BFGS: 20 16:11:44 558.071459 177.455119 BFGS: 21 16:11:44 539.302334 169.482882 BFGS: 22 16:11:44 522.061420 162.219529 BFGS: 23 16:11:44 506.255663 155.620173 BFGS: 24 16:11:46 491.765623 149.627093 BFGS: 25 16:11:46 478.461946 144.178514 BFGS: 26 16:11:46 466.216867 139.210806 BFGS: 27 16:11:46 454.909013 134.665482 BFGS: 28 16:11:46 444.428258 130.490023 BFGS: 29 16:11:46 434.677029 126.638430 BFGS: 30 16:11:46 425.570781 123.071134 BFGS: 31 16:11:46 417.035691 119.753814 BFGS: 32 16:11:46 409.007969 116.657283 BFGS: 33 16:11:46 401.432009 113.756160 BFGS: 34 16:11:46 394.259918 111.028737 BFGS: 35 16:11:46 387.450394 108.456397 BFGS: 36 16:11:46 380.967725 106.023132 BFGS: 37 16:11:46 374.780946 103.715126 BFGS: 38 16:11:46 368.863114 101.520407 BFGS: 39 16:11:46 363.190702 99.428560 BFGS: 40 16:11:46 357.743088 97.430487 BFGS: 41 16:11:46 352.502128 95.518208 BFGS: 42 16:11:46 347.451799 93.684697 BFGS: 43 16:11:46 342.577896 91.923739 BFGS: 44 16:11:46 337.867780 90.229821 BFGS: 45 16:11:46 333.310141 88.597966 BFGS: 46 16:11:46 328.895103 87.023985 BFGS: 47 16:11:46 324.613587 85.503966 BFGS: 48 16:11:46 320.458523 84.034851 BFGS: 49 16:11:46 316.422318 82.613360 BFGS: 50 16:11:46 312.498082 81.236530 BFGS: 51 16:11:46 308.679554 79.901670 BFGS: 52 16:11:47 304.960987 78.607031 BFGS: 53 16:11:47 301.337149 77.349818 BFGS: 54 16:11:47 297.803242 76.127916 BFGS: 55 16:11:47 294.354856 74.939442 BFGS: 56 16:11:47 290.987926 73.782668 BFGS: 57 16:11:47 287.698702 72.656003 BFGS: 58 16:11:47 284.483690 71.557985 BFGS: 59 16:11:48 281.339683 70.487286 BFGS: 60 16:11:48 278.263675 69.442642 BFGS: 61 16:11:48 275.252868 68.422882 BFGS: 62 16:11:48 272.304654 67.426920 BFGS: 63 16:11:48 269.416598 66.453882 BFGS: 64 16:11:48 266.586433 65.504076 BFGS: 65 16:11:48 263.812817 64.575630 BFGS: 66 16:11:48 261.093646 63.667678 BFGS: 67 16:11:48 258.426903 62.779421 BFGS: 68 16:11:48 255.810629 61.910103 BFGS: 69 16:11:48 253.242877 61.059024 BFGS: 70 16:11:48 250.722034 60.225509 BFGS: 71 16:11:49 248.246566 59.409623 BFGS: 72 16:11:49 245.814985 58.611089 BFGS: 73 16:11:49 243.425950 57.828403 BFGS: 74 16:11:49 241.078164 57.061026 BFGS: 75 16:11:49 238.770397 56.308445 BFGS: 76 16:11:49 236.501476 55.570178 BFGS: 77 16:11:49 234.270284 54.845767 BFGS: 78 16:11:50 232.075756 54.134777 BFGS: 79 16:11:50 229.916874 53.436762 BFGS: 80 16:11:50 227.792669 52.751349 BFGS: 81 16:11:50 225.702221 52.078214 BFGS: 82 16:11:50 223.644635 51.416999 BFGS: 83 16:11:50 221.619054 50.767363 BFGS: 84 16:11:50 219.624656 50.128984 BFGS: 85 16:11:50 217.660653 49.501549 BFGS: 86 16:11:50 215.726287 48.884765 BFGS: 87 16:11:50 213.820831 48.278177 BFGS: 88 16:11:50 211.943645 47.681471 BFGS: 89 16:11:50 210.094145 47.094667 BFGS: 90 16:11:50 208.271675 46.517514 BFGS: 91 16:11:50 206.475601 45.949769 BFGS: 92 16:11:50 204.705313 45.391201 BFGS: 93 16:11:50 202.960222 44.841586 BFGS: 94 16:11:50 201.239759 44.300710 BFGS: 95 16:11:50 199.543373 43.768367 BFGS: 96 16:11:51 197.870534 43.244358 BFGS: 97 16:11:51 196.220727 42.728493 BFGS: 98 16:11:51 194.593455 42.220559 BFGS: 99 16:11:51 192.988230 41.720069 BFGS: 100 16:11:51 191.404885 41.227355 BFGS: 101 16:11:51 189.842951 40.742242 BFGS: 102 16:11:51 188.301973 40.264562 BFGS: 103 16:11:51 186.781508 39.794153 BFGS: 104 16:11:51 185.281130 39.330859 BFGS: 105 16:11:51 183.800422 38.874529 BFGS: 106 16:11:51 182.338981 38.425017 BFGS: 107 16:11:52 180.896415 37.982181 BFGS: 108 16:11:52 179.472344 37.545885 BFGS: 109 16:11:52 178.066397 37.115997 BFGS: 110 16:11:52 176.678214 36.692387 BFGS: 111 16:11:52 175.307445 36.274933 BFGS: 112 16:11:52 173.953749 35.863512 BFGS: 113 16:11:52 172.616795 35.458009 BFGS: 114 16:11:52 171.296259 35.058310 BFGS: 115 16:11:52 169.991826 34.664304 BFGS: 116 16:11:52 168.703190 34.275885 BFGS: 117 16:11:52 167.430051 33.892949 BFGS: 118 16:11:52 166.172119 33.515393 BFGS: 119 16:11:52 164.929108 33.143121 BFGS: 120 16:11:52 163.700741 32.776036 BFGS: 121 16:11:52 162.486749 32.414045 BFGS: 122 16:11:52 161.286866 32.057057 BFGS: 123 16:11:52 160.100835 31.704984 BFGS: 124 16:11:53 158.928405 31.357739 BFGS: 125 16:11:53 157.769329 31.015239 BFGS: 126 16:11:53 156.623367 30.677402 BFGS: 127 16:11:53 155.490286 30.344147 BFGS: 128 16:11:53 154.369856 30.015397 BFGS: 129 16:11:53 153.261853 29.691075 BFGS: 130 16:11:53 152.166059 29.371106 BFGS: 131 16:11:53 151.082259 29.055419 BFGS: 132 16:11:53 150.010237 28.743952 BFGS: 133 16:11:53 148.950028 28.436738 BFGS: 134 16:11:53 147.901416 28.133703 BFGS: 135 16:11:53 146.864194 27.834776 BFGS: 136 16:11:53 145.838159 27.539885 BFGS: 137 16:11:53 144.823112 27.248963 BFGS: 138 16:11:53 143.818859 26.961942 BFGS: 139 16:11:53 142.825212 26.678757 BFGS: 140 16:11:54 141.841985 26.399343 BFGS: 141 16:11:54 140.868999 26.123637 BFGS: 142 16:11:54 139.906077 25.851578 BFGS: 143 16:11:54 138.953043 25.583105 BFGS: 144 16:11:54 138.009742 25.318529 BFGS: 145 16:11:54 137.076062 25.057956 BFGS: 146 16:11:54 136.151839 24.800889 BFGS: 147 16:11:54 135.236912 24.547266 BFGS: 148 16:11:54 134.331122 24.297030 BFGS: 149 16:11:54 133.434312 24.050123 BFGS: 150 16:11:54 132.546332 23.806488 BFGS: 151 16:11:54 131.667033 23.566072 BFGS: 152 16:11:54 130.796270 23.328820 BFGS: 153 16:11:54 129.933904 23.094679 BFGS: 154 16:11:54 129.079795 22.863598 BFGS: 155 16:11:54 128.233808 22.635527 BFGS: 156 16:11:54 127.395813 22.410415 BFGS: 157 16:11:55 126.565680 22.188214 BFGS: 158 16:11:55 125.743284 21.968876 BFGS: 159 16:11:55 124.928501 21.752355 BFGS: 160 16:11:55 124.121211 21.538604 BFGS: 161 16:11:55 123.321298 21.327580 BFGS: 162 16:11:55 122.528645 21.119236 BFGS: 163 16:11:55 121.743142 20.913530 BFGS: 164 16:11:55 120.964679 20.710420 BFGS: 165 16:11:55 120.193147 20.509864 BFGS: 166 16:11:55 119.428443 20.311820 BFGS: 167 16:11:55 118.670464 20.116248 BFGS: 168 16:11:55 117.919110 19.923108 BFGS: 169 16:11:55 117.174283 19.732362 BFGS: 170 16:11:55 116.435887 19.543972 BFGS: 171 16:11:55 115.703828 19.357899 BFGS: 172 16:11:55 114.978013 19.174104 BFGS: 173 16:11:55 114.258344 18.992560 BFGS: 174 16:11:55 113.544726 18.813417 BFGS: 175 16:11:55 112.837066 18.636480 BFGS: 176 16:11:55 112.135281 18.461683 BFGS: 177 16:11:56 111.439289 18.288994 BFGS: 178 16:11:56 110.749011 18.118379 BFGS: 179 16:11:56 110.064367 17.949807 BFGS: 180 16:11:56 109.385282 17.783245 BFGS: 181 16:11:56 108.711679 17.618662 BFGS: 182 16:11:56 108.043469 17.456027 BFGS: 183 16:11:56 107.380653 17.295346 BFGS: 184 16:11:56 106.723188 17.136595 BFGS: 185 16:11:56 106.071000 16.979745 BFGS: 186 16:11:56 105.424020 16.824766 BFGS: 187 16:11:56 104.782179 16.671628 BFGS: 188 16:11:56 104.145408 16.520283 BFGS: 189 16:11:56 103.513628 16.370636 BFGS: 190 16:11:56 102.886751 16.222984 BFGS: 191 16:11:57 102.264666 16.077286 BFGS: 192 16:11:57 101.647300 15.933302 BFGS: 193 16:11:57 101.034593 15.791007 BFGS: 194 16:11:57 100.426490 15.650372 BFGS: 195 16:11:57 99.822933 15.511373 BFGS: 196 16:11:57 99.223860 15.373985 BFGS: 197 16:11:57 98.629221 15.238495 BFGS: 198 16:11:57 98.038937 15.105255 BFGS: 199 16:11:57 97.452972 14.973549 BFGS: 200 16:11:57 96.871277 14.843354 BFGS: 201 16:11:57 96.293801 14.714645 BFGS: 202 16:11:57 95.720498 14.587400 BFGS: 203 16:11:57 95.151305 14.461585 BFGS: 204 16:11:57 94.586239 14.337219 BFGS: 205 16:11:57 94.025287 14.214295 BFGS: 206 16:11:58 93.468402 14.092790 BFGS: 207 16:11:58 92.915536 13.972681 BFGS: 208 16:11:58 92.366644 13.853946 BFGS: 209 16:11:58 91.821678 13.736563 BFGS: 210 16:11:58 91.280597 13.620512 BFGS: 211 16:11:58 90.743355 13.505769 BFGS: 212 16:11:58 90.209910 13.392316 BFGS: 213 16:11:58 89.680222 13.280132 BFGS: 214 16:11:58 89.154248 13.169197 BFGS: 215 16:11:58 88.631944 13.059490 BFGS: 216 16:11:58 88.113287 12.951014 BFGS: 217 16:11:58 87.598302 12.843770 BFGS: 218 16:11:58 87.086949 12.737739 BFGS: 219 16:11:58 86.579187 12.632902 BFGS: 220 16:11:58 86.074978 12.529239 BFGS: 221 16:11:58 85.574283 12.426731 BFGS: 222 16:11:58 85.077064 12.325360 BFGS: 223 16:11:59 84.583286 12.225108 BFGS: 224 16:11:59 84.092911 12.125957 BFGS: 225 16:11:59 83.605899 12.028389 BFGS: 226 16:11:59 83.122176 11.932254 BFGS: 227 16:11:59 82.641699 11.836956 BFGS: 228 16:11:59 82.164441 11.742716 BFGS: 229 16:11:59 81.690369 11.649516 BFGS: 230 16:11:59 81.219450 11.557337 BFGS: 231 16:11:59 80.751653 11.466164 BFGS: 232 16:11:59 80.286947 11.375979 BFGS: 233 16:11:59 79.825303 11.286766 BFGS: 234 16:11:59 79.366690 11.198509 BFGS: 235 16:11:59 78.911080 11.111192 BFGS: 236 16:11:59 78.458445 11.024801 BFGS: 237 16:11:59 78.008756 10.939320 BFGS: 238 16:11:59 77.561987 10.854735 BFGS: 239 16:11:59 77.118111 10.771032 BFGS: 240 16:11:59 76.677103 10.688197 BFGS: 241 16:11:59 76.238936 10.606216 BFGS: 242 16:12:00 75.803585 10.525077 BFGS: 243 16:12:00 75.371026 10.444766 BFGS: 244 16:12:00 74.941236 10.365270 BFGS: 245 16:12:00 74.514186 10.286578 BFGS: 246 16:12:00 74.089830 10.208674 BFGS: 247 16:12:00 73.668186 10.131611 BFGS: 248 16:12:00 73.249241 10.055382 BFGS: 249 16:12:00 72.832968 9.979975 BFGS: 250 16:12:00 72.419344 9.905375 BFGS: 251 16:12:00 72.008343 9.831566 BFGS: 252 16:12:00 71.599941 9.758537 BFGS: 253 16:12:00 71.194117 9.686274 BFGS: 254 16:12:00 70.790847 9.614763 BFGS: 255 16:12:00 70.390108 9.543992 BFGS: 256 16:12:00 69.991880 9.473949 BFGS: 257 16:12:00 69.596140 9.404623 BFGS: 258 16:12:00 69.202868 9.335970 BFGS: 259 16:12:01 68.812030 9.267918 BFGS: 260 16:12:01 68.423610 9.200541 BFGS: 261 16:12:01 68.037588 9.133830 BFGS: 262 16:12:01 67.653946 9.067775 BFGS: 263 16:12:01 67.272665 9.002366 BFGS: 264 16:12:01 66.893717 8.937595 BFGS: 265 16:12:01 66.517085 8.873452 BFGS: 266 16:12:01 66.142751 8.819144 BFGS: 267 16:12:01 65.770697 8.765335 BFGS: 268 16:12:01 65.400907 8.711808 BFGS: 269 16:12:01 65.033364 8.658560 BFGS: 270 16:12:01 64.668049 8.605593 BFGS: 271 16:12:01 64.304934 8.552905 BFGS: 272 16:12:01 63.944000 8.500495 BFGS: 273 16:12:01 63.585230 8.448363 BFGS: 274 16:12:01 63.228610 8.396508 BFGS: 275 16:12:01 62.874124 8.344930 BFGS: 276 16:12:01 62.521756 8.293629 BFGS: 277 16:12:01 62.171491 8.242604 BFGS: 278 16:12:01 61.823315 8.191855 BFGS: 279 16:12:02 61.477212 8.141381 BFGS: 280 16:12:02 61.133169 8.091182 BFGS: 281 16:12:02 60.791171 8.041257 BFGS: 282 16:12:02 60.451204 7.991606 BFGS: 283 16:12:02 60.113254 7.942228 BFGS: 284 16:12:03 59.777298 7.893125 BFGS: 285 16:12:03 59.443325 7.844300 BFGS: 286 16:12:03 59.111321 7.795753 BFGS: 287 16:12:03 58.781272 7.747482 BFGS: 288 16:12:03 58.453165 7.699488 BFGS: 289 16:12:03 58.126987 7.651768 BFGS: 290 16:12:03 57.802726 7.604322 BFGS: 291 16:12:03 57.480367 7.557150 BFGS: 292 16:12:03 57.159899 7.510250 BFGS: 293 16:12:04 56.841309 7.463622 BFGS: 294 16:12:04 56.524586 7.417264 BFGS: 295 16:12:04 56.209716 7.371176 BFGS: 296 16:12:04 55.896687 7.325358 BFGS: 297 16:12:04 55.585489 7.279807 BFGS: 298 16:12:04 55.276109 7.234523 BFGS: 299 16:12:04 54.968536 7.189505 BFGS: 300 16:12:04 54.662758 7.144753 BFGS: 301 16:12:04 54.358764 7.100265 BFGS: 302 16:12:05 54.056543 7.056040 BFGS: 303 16:12:05 53.756084 7.012078 BFGS: 304 16:12:05 53.457376 6.968377 BFGS: 305 16:12:05 53.160407 6.924937 BFGS: 306 16:12:05 52.865169 6.881756 BFGS: 307 16:12:05 52.571649 6.838834 BFGS: 308 16:12:05 52.279837 6.796169 BFGS: 309 16:12:05 51.989724 6.753761 BFGS: 310 16:12:05 51.701298 6.711608 BFGS: 311 16:12:05 51.414551 6.669710 BFGS: 312 16:12:05 51.129468 6.628065 BFGS: 313 16:12:05 50.846029 6.586678 BFGS: 314 16:12:05 50.564230 6.545553 BFGS: 315 16:12:05 50.284061 6.504689 BFGS: 316 16:12:05 50.005512 6.464086 BFGS: 317 16:12:06 49.728575 6.423741 BFGS: 318 16:12:06 49.453239 6.383654 BFGS: 319 16:12:06 49.179496 6.343823 BFGS: 320 16:12:06 48.907336 6.304248 BFGS: 321 16:12:06 48.636750 6.264928 BFGS: 322 16:12:06 48.367729 6.225861 BFGS: 323 16:12:06 48.100265 6.187048 BFGS: 324 16:12:06 47.834349 6.148532 BFGS: 325 16:12:06 47.569952 6.110778 BFGS: 326 16:12:06 47.307058 6.073274 BFGS: 327 16:12:07 47.045657 6.036018 BFGS: 328 16:12:07 46.785736 5.999009 BFGS: 329 16:12:07 46.527266 5.962246 BFGS: 330 16:12:07 46.270237 5.925727 BFGS: 331 16:12:07 46.014640 5.889451 BFGS: 332 16:12:07 45.760466 5.853417 BFGS: 333 16:12:07 45.507709 5.817623 BFGS: 334 16:12:08 45.256359 5.782069 BFGS: 335 16:12:08 45.006408 5.746753 BFGS: 336 16:12:08 44.757849 5.711674 BFGS: 337 16:12:08 44.510674 5.676832 BFGS: 338 16:12:08 44.264874 5.642224 BFGS: 339 16:12:08 44.020442 5.607850 BFGS: 340 16:12:08 43.777370 5.573707 BFGS: 341 16:12:08 43.535645 5.539796 BFGS: 342 16:12:08 43.295253 5.506121 BFGS: 343 16:12:08 43.056192 5.472683 BFGS: 344 16:12:08 42.818455 5.439480 BFGS: 345 16:12:09 42.582034 5.406512 BFGS: 346 16:12:09 42.346921 5.373777 BFGS: 347 16:12:09 42.113109 5.341273 BFGS: 348 16:12:09 41.880590 5.308999 BFGS: 349 16:12:09 41.649356 5.276954 BFGS: 350 16:12:09 41.419401 5.245135 BFGS: 351 16:12:09 41.190717 5.213542 BFGS: 352 16:12:10 40.963297 5.182173 BFGS: 353 16:12:10 40.737133 5.151027 BFGS: 354 16:12:10 40.512218 5.120102 BFGS: 355 16:12:10 40.288544 5.089396 BFGS: 356 16:12:10 40.066106 5.058909 BFGS: 357 16:12:10 39.844896 5.028639 BFGS: 358 16:12:10 39.624906 4.998583 BFGS: 359 16:12:10 39.406130 4.968742 BFGS: 360 16:12:10 39.188561 4.939113 BFGS: 361 16:12:10 38.972192 4.909696 BFGS: 362 16:12:11 38.757016 4.880488 BFGS: 363 16:12:11 38.543026 4.851488 BFGS: 364 16:12:11 38.330216 4.822694 BFGS: 365 16:12:11 38.118579 4.794106 BFGS: 366 16:12:11 37.908109 4.765722 BFGS: 367 16:12:11 37.698798 4.737541 BFGS: 368 16:12:11 37.490640 4.709561 BFGS: 369 16:12:11 37.283629 4.681780 BFGS: 370 16:12:11 37.077758 4.654198 BFGS: 371 16:12:11 36.873021 4.626812 BFGS: 372 16:12:11 36.669412 4.599622 BFGS: 373 16:12:11 36.466924 4.572627 BFGS: 374 16:12:11 36.265550 4.545824 BFGS: 375 16:12:11 36.065285 4.519213 BFGS: 376 16:12:12 35.866122 4.492791 BFGS: 377 16:12:12 35.668056 4.466559 BFGS: 378 16:12:12 35.471080 4.440514 BFGS: 379 16:12:12 35.275188 4.414655 BFGS: 380 16:12:12 35.080374 4.388980 BFGS: 381 16:12:12 34.886632 4.363489 BFGS: 382 16:12:12 34.693956 4.338181 BFGS: 383 16:12:12 34.502340 4.313052 BFGS: 384 16:12:12 34.311778 4.288104 BFGS: 385 16:12:12 34.122247 4.263336 BFGS: 386 16:12:12 33.933778 4.238759 BFGS: 387 16:12:12 33.746366 4.214372 BFGS: 388 16:12:12 33.560003 4.190172 BFGS: 389 16:12:12 33.374682 4.166158 BFGS: 390 16:12:13 33.190398 4.142329 BFGS: 391 16:12:13 33.007144 4.118682 BFGS: 392 16:12:13 32.824914 4.095216 BFGS: 393 16:12:13 32.643700 4.071930 BFGS: 394 16:12:13 32.463498 4.048823 BFGS: 395 16:12:13 32.284300 4.025891 BFGS: 396 16:12:13 32.106101 4.003135 BFGS: 397 16:12:13 31.928895 3.980552 BFGS: 398 16:12:13 31.752675 3.958141 BFGS: 399 16:12:13 31.577435 3.935901 BFGS: 400 16:12:13 31.403170 3.913829 BFGS: 401 16:12:13 31.229873 3.891925 BFGS: 402 16:12:13 31.057538 3.870188 BFGS: 403 16:12:13 30.886160 3.848614 BFGS: 404 16:12:13 30.715733 3.827205 BFGS: 405 16:12:14 30.546251 3.805957 BFGS: 406 16:12:14 30.377708 3.784869 BFGS: 407 16:12:14 30.210099 3.763940 BFGS: 408 16:12:14 30.043419 3.743169 BFGS: 409 16:12:14 29.877660 3.722555 BFGS: 410 16:12:14 29.712818 3.702095 BFGS: 411 16:12:14 29.548888 3.681789 BFGS: 412 16:12:14 29.385864 3.661635 BFGS: 413 16:12:14 29.223739 3.641632 BFGS: 414 16:12:14 29.062511 3.621779 BFGS: 415 16:12:14 28.902167 3.602074 BFGS: 416 16:12:14 28.742687 3.582517 BFGS: 417 16:12:14 28.584064 3.563109 BFGS: 418 16:12:14 28.426293 3.543848 BFGS: 419 16:12:14 28.269369 3.524732 BFGS: 420 16:12:14 28.113286 3.505761 BFGS: 421 16:12:14 27.958039 3.486933 BFGS: 422 16:12:14 27.803624 3.468246 BFGS: 423 16:12:15 27.650035 3.449700 BFGS: 424 16:12:15 27.497268 3.431293 BFGS: 425 16:12:15 27.345317 3.413024 BFGS: 426 16:12:15 27.194178 3.394893 BFGS: 427 16:12:15 27.043846 3.376897 BFGS: 428 16:12:15 26.894316 3.359035 BFGS: 429 16:12:15 26.745583 3.341306 BFGS: 430 16:12:15 26.597643 3.323710 BFGS: 431 16:12:15 26.450491 3.306245 BFGS: 432 16:12:15 26.304121 3.288909 BFGS: 433 16:12:15 26.158531 3.271703 BFGS: 434 16:12:15 26.013714 3.254624 BFGS: 435 16:12:15 25.869667 3.237671 BFGS: 436 16:12:16 25.726385 3.220843 BFGS: 437 16:12:16 25.583864 3.204140 BFGS: 438 16:12:16 25.442098 3.187560 BFGS: 439 16:12:16 25.301084 3.171512 BFGS: 440 16:12:16 25.160817 3.156256 BFGS: 441 16:12:16 25.021293 3.141117 BFGS: 442 16:12:16 24.882507 3.126016 BFGS: 443 16:12:16 24.744441 3.110096 BFGS: 444 16:12:16 24.607103 3.094304 BFGS: 445 16:12:16 24.470488 3.078638 BFGS: 446 16:12:16 24.334591 3.063097 BFGS: 447 16:12:16 24.199409 3.047679 BFGS: 448 16:12:16 24.064936 3.032384 BFGS: 449 16:12:16 23.931170 3.017209 BFGS: 450 16:12:16 23.798104 3.002155 BFGS: 451 16:12:16 23.665736 2.987218 BFGS: 452 16:12:16 23.534060 2.972399 BFGS: 453 16:12:16 23.403073 2.957695 BFGS: 454 16:12:16 23.272770 2.943106 BFGS: 455 16:12:17 23.143148 2.928630 BFGS: 456 16:12:17 23.014202 2.914266 BFGS: 457 16:12:17 22.885929 2.900014 BFGS: 458 16:12:17 22.758323 2.885830 BFGS: 459 16:12:17 22.631372 2.871573 BFGS: 460 16:12:17 22.505067 2.857427 BFGS: 461 16:12:17 22.379402 2.843390 BFGS: 462 16:12:17 22.254375 2.829461 BFGS: 463 16:12:17 22.129982 2.815640 BFGS: 464 16:12:17 22.006218 2.801925 BFGS: 465 16:12:17 21.883080 2.788315 BFGS: 466 16:12:17 21.760564 2.774809 BFGS: 467 16:12:17 21.638666 2.761406 BFGS: 468 16:12:17 21.517383 2.748105 BFGS: 469 16:12:18 21.396711 2.734905 BFGS: 470 16:12:18 21.276646 2.721805 BFGS: 471 16:12:18 21.157185 2.708803 BFGS: 472 16:12:18 21.038324 2.695899 BFGS: 473 16:12:18 20.920060 2.683092 BFGS: 474 16:12:18 20.802389 2.670381 BFGS: 475 16:12:18 20.685307 2.657765 BFGS: 476 16:12:18 20.568811 2.645243 BFGS: 477 16:12:18 20.452898 2.632814 BFGS: 478 16:12:18 20.337565 2.620477 BFGS: 479 16:12:18 20.222807 2.608231 BFGS: 480 16:12:18 20.108622 2.596075 BFGS: 481 16:12:18 19.995006 2.584009 BFGS: 482 16:12:18 19.881957 2.572031 BFGS: 483 16:12:18 19.769470 2.560141 BFGS: 484 16:12:18 19.657543 2.548337 BFGS: 485 16:12:18 19.546172 2.536620 BFGS: 486 16:12:18 19.435354 2.524987 BFGS: 487 16:12:19 19.325086 2.513439 BFGS: 488 16:12:19 19.215366 2.501974 BFGS: 489 16:12:19 19.106189 2.490592 BFGS: 490 16:12:19 18.997553 2.479292 BFGS: 491 16:12:19 18.889455 2.468072 BFGS: 492 16:12:19 18.781892 2.456933 BFGS: 493 16:12:19 18.674861 2.445873 BFGS: 494 16:12:19 18.568358 2.434892 BFGS: 495 16:12:19 18.462382 2.423989 BFGS: 496 16:12:19 18.356928 2.413163 BFGS: 497 16:12:19 18.251995 2.402414 BFGS: 498 16:12:19 18.147578 2.391740 BFGS: 499 16:12:19 18.043677 2.381141 BFGS: 500 16:12:19 17.940287 2.370617 BFGS: 501 16:12:19 17.837406 2.360166 BFGS: 502 16:12:19 17.735031 2.349787 BFGS: 503 16:12:19 17.633159 2.339482 BFGS: 504 16:12:19 17.531788 2.329247 BFGS: 505 16:12:19 17.430915 2.319083 BFGS: 506 16:12:20 17.330537 2.308990 BFGS: 507 16:12:20 17.230652 2.298966 BFGS: 508 16:12:20 17.131257 2.289011 BFGS: 509 16:12:20 17.032349 2.279124 BFGS: 510 16:12:20 16.933926 2.269304 BFGS: 511 16:12:20 16.835986 2.259552 BFGS: 512 16:12:20 16.738525 2.249865 BFGS: 513 16:12:20 16.641541 2.240245 BFGS: 514 16:12:20 16.545032 2.230689 BFGS: 515 16:12:20 16.448996 2.221198 BFGS: 516 16:12:20 16.353429 2.211771 BFGS: 517 16:12:20 16.258329 2.202407 BFGS: 518 16:12:20 16.163694 2.193105 BFGS: 519 16:12:20 16.069522 2.183866 BFGS: 520 16:12:20 15.975810 2.174688 BFGS: 521 16:12:20 15.882556 2.165571 BFGS: 522 16:12:20 15.789758 2.156514 BFGS: 523 16:12:21 15.697412 2.147517 BFGS: 524 16:12:21 15.605518 2.138580 BFGS: 525 16:12:21 15.514072 2.129701 BFGS: 526 16:12:21 15.423072 2.120880 BFGS: 527 16:12:21 15.332517 2.112117 BFGS: 528 16:12:21 15.242403 2.103411 BFGS: 529 16:12:21 15.152729 2.094761 BFGS: 530 16:12:21 15.063493 2.086168 BFGS: 531 16:12:21 14.974692 2.077630 BFGS: 532 16:12:21 14.886324 2.069147 BFGS: 533 16:12:21 14.798387 2.060718 BFGS: 534 16:12:21 14.710879 2.052344 BFGS: 535 16:12:21 14.623798 2.044023 BFGS: 536 16:12:21 14.537141 2.035755 BFGS: 537 16:12:21 14.450908 2.027539 BFGS: 538 16:12:22 14.365095 2.019376 BFGS: 539 16:12:22 14.279701 2.011264 BFGS: 540 16:12:22 14.194723 2.003203 BFGS: 541 16:12:22 14.110160 1.995193 BFGS: 542 16:12:22 14.026010 1.987233 BFGS: 543 16:12:22 13.942270 1.979323 BFGS: 544 16:12:22 13.858938 1.971462 BFGS: 545 16:12:22 13.776003 1.963649 BFGS: 546 16:12:22 13.693465 1.955883 BFGS: 547 16:12:22 13.611320 1.948165 BFGS: 548 16:12:22 13.529568 1.940492 BFGS: 549 16:12:22 13.448206 1.932866 BFGS: 550 16:12:22 13.367233 1.925285 BFGS: 551 16:12:22 13.286648 1.917750 BFGS: 552 16:12:22 13.206447 1.910259 BFGS: 553 16:12:22 13.126631 1.902813 BFGS: 554 16:12:22 13.047196 1.895411 BFGS: 555 16:12:22 12.968142 1.888052 BFGS: 556 16:12:22 12.889467 1.880737 BFGS: 557 16:12:23 12.811168 1.873464 BFGS: 558 16:12:23 12.733246 1.866234 BFGS: 559 16:12:23 12.655697 1.859046 BFGS: 560 16:12:23 12.578520 1.851900 BFGS: 561 16:12:23 12.501714 1.844795 BFGS: 562 16:12:23 12.425278 1.837731 BFGS: 563 16:12:23 12.349209 1.830708 BFGS: 564 16:12:23 12.273506 1.823725 BFGS: 565 16:12:23 12.198167 1.816782 BFGS: 566 16:12:23 12.123192 1.809878 BFGS: 567 16:12:23 12.048578 1.803014 BFGS: 568 16:12:23 11.974325 1.796188 BFGS: 569 16:12:23 11.900430 1.789401 BFGS: 570 16:12:23 11.826892 1.782652 BFGS: 571 16:12:23 11.753709 1.775941 BFGS: 572 16:12:23 11.680881 1.769268 BFGS: 573 16:12:23 11.608406 1.762631 BFGS: 574 16:12:23 11.536282 1.756032 BFGS: 575 16:12:23 11.464508 1.749468 BFGS: 576 16:12:23 11.393083 1.742941 BFGS: 577 16:12:23 11.322005 1.736450 BFGS: 578 16:12:23 11.251272 1.729994 BFGS: 579 16:12:23 11.180885 1.723574 BFGS: 580 16:12:24 11.110840 1.717188 BFGS: 581 16:12:24 11.041137 1.710837 BFGS: 582 16:12:24 10.971775 1.704520 BFGS: 583 16:12:24 10.902752 1.698237 BFGS: 584 16:12:24 10.834066 1.691987 BFGS: 585 16:12:24 10.765717 1.685771 BFGS: 586 16:12:24 10.697704 1.679588 BFGS: 587 16:12:24 10.630025 1.673438 BFGS: 588 16:12:24 10.562678 1.667320 BFGS: 589 16:12:24 10.495663 1.661234 BFGS: 590 16:12:24 10.428978 1.655180 BFGS: 591 16:12:24 10.362622 1.649157 BFGS: 592 16:12:24 10.296594 1.643166 BFGS: 593 16:12:24 10.230892 1.637206 BFGS: 594 16:12:24 10.165516 1.631276 BFGS: 595 16:12:24 10.100464 1.625377 BFGS: 596 16:12:24 10.035735 1.619508 BFGS: 597 16:12:24 9.971328 1.613668 BFGS: 598 16:12:25 9.907242 1.607859 BFGS: 599 16:12:25 9.843475 1.602078 BFGS: 600 16:12:25 9.780027 1.596327 BFGS: 601 16:12:25 9.716896 1.590604 BFGS: 602 16:12:25 9.654081 1.584910 BFGS: 603 16:12:25 9.591581 1.579244 BFGS: 604 16:12:25 9.529396 1.573606 BFGS: 605 16:12:25 9.467522 1.567996 BFGS: 606 16:12:25 9.405961 1.562413 BFGS: 607 16:12:25 9.344711 1.556858 BFGS: 608 16:12:25 9.283769 1.551329 BFGS: 609 16:12:25 9.223137 1.545827 BFGS: 610 16:12:25 9.162812 1.540351 BFGS: 611 16:12:25 9.102793 1.534902 BFGS: 612 16:12:25 9.043080 1.529479 BFGS: 613 16:12:25 8.983671 1.524081 BFGS: 614 16:12:25 8.924566 1.518709 BFGS: 615 16:12:25 8.865763 1.513362 BFGS: 616 16:12:25 8.807261 1.508040 BFGS: 617 16:12:25 8.749060 1.502742 BFGS: 618 16:12:25 8.691158 1.497470 BFGS: 619 16:12:25 8.633554 1.492221 BFGS: 620 16:12:26 8.576248 1.486997 BFGS: 621 16:12:26 8.519239 1.481796 BFGS: 622 16:12:26 8.462524 1.476619 BFGS: 623 16:12:26 8.406105 1.471466 BFGS: 624 16:12:26 8.349979 1.466335 BFGS: 625 16:12:26 8.294145 1.461227 BFGS: 626 16:12:26 8.238604 1.456143 BFGS: 627 16:12:26 8.183353 1.451077 BFGS: 628 16:12:26 8.128390 1.445972 BFGS: 629 16:12:26 8.073712 1.440890 BFGS: 630 16:12:26 8.019319 1.435830 BFGS: 631 16:12:26 7.965211 1.430792 BFGS: 632 16:12:26 7.911385 1.425775 BFGS: 633 16:12:26 7.857841 1.420780 BFGS: 634 16:12:26 7.804579 1.415806 BFGS: 635 16:12:26 7.751597 1.410853 BFGS: 636 16:12:26 7.698895 1.405921 BFGS: 637 16:12:26 7.646472 1.401009 BFGS: 638 16:12:26 7.594327 1.396118 BFGS: 639 16:12:26 7.542459 1.391247 BFGS: 640 16:12:26 7.490867 1.386396 BFGS: 641 16:12:26 7.439551 1.381565 BFGS: 642 16:12:26 7.388509 1.376754 BFGS: 643 16:12:26 7.337742 1.371962 BFGS: 644 16:12:26 7.287247 1.367189 BFGS: 645 16:12:27 7.237025 1.362436 BFGS: 646 16:12:27 7.187075 1.357701 BFGS: 647 16:12:27 7.137395 1.352985 BFGS: 648 16:12:27 7.087985 1.348288 BFGS: 649 16:12:27 7.038845 1.343609 BFGS: 650 16:12:27 6.989972 1.338949 BFGS: 651 16:12:27 6.941368 1.334306 BFGS: 652 16:12:27 6.893031 1.329682 BFGS: 653 16:12:27 6.844960 1.325075 BFGS: 654 16:12:27 6.797154 1.320485 BFGS: 655 16:12:27 6.749613 1.315913 BFGS: 656 16:12:27 6.702336 1.311359 BFGS: 657 16:12:27 6.655323 1.306821 BFGS: 658 16:12:27 6.608572 1.302300 BFGS: 659 16:12:27 6.562083 1.297795 BFGS: 660 16:12:27 6.515855 1.293308 BFGS: 661 16:12:27 6.469887 1.288836 BFGS: 662 16:12:27 6.424179 1.284381 BFGS: 663 16:12:27 6.378730 1.279942 BFGS: 664 16:12:28 6.333540 1.275519 BFGS: 665 16:12:28 6.288607 1.271111 BFGS: 666 16:12:28 6.243931 1.266719 BFGS: 667 16:12:28 6.199512 1.262343 BFGS: 668 16:12:28 6.155348 1.257982 BFGS: 669 16:12:28 6.111440 1.253635 BFGS: 670 16:12:28 6.067789 1.249302 BFGS: 671 16:12:28 6.024393 1.244982 BFGS: 672 16:12:28 5.981252 1.240675 BFGS: 673 16:12:28 5.938365 1.236382 BFGS: 674 16:12:28 5.895731 1.232101 BFGS: 675 16:12:28 5.853350 1.227833 BFGS: 676 16:12:28 5.811221 1.223627 BFGS: 677 16:12:28 5.769337 1.219823 BFGS: 678 16:12:28 5.727688 1.215466 BFGS: 679 16:12:29 5.686277 1.211124 BFGS: 680 16:12:29 5.645105 1.206799 BFGS: 681 16:12:29 5.604169 1.202489 BFGS: 682 16:12:29 5.563470 1.198194 BFGS: 683 16:12:29 5.523006 1.193914 BFGS: 684 16:12:29 5.482771 1.189650 BFGS: 685 16:12:29 5.442762 1.185398 BFGS: 686 16:12:29 5.402981 1.181159 BFGS: 687 16:12:29 5.363426 1.176933 BFGS: 688 16:12:29 5.324095 1.172719 BFGS: 689 16:12:29 5.284988 1.168518 BFGS: 690 16:12:29 5.246102 1.164330 BFGS: 691 16:12:29 5.207438 1.160153 BFGS: 692 16:12:29 5.168993 1.155987 BFGS: 693 16:12:29 5.130769 1.151834 BFGS: 694 16:12:29 5.092763 1.147692 BFGS: 695 16:12:29 5.054974 1.143561 BFGS: 696 16:12:29 5.017403 1.139442 BFGS: 697 16:12:29 4.980049 1.135334 BFGS: 698 16:12:29 4.942910 1.131238 BFGS: 699 16:12:29 4.905986 1.127152 BFGS: 700 16:12:29 4.869276 1.123078 BFGS: 701 16:12:29 4.832780 1.119015 BFGS: 702 16:12:29 4.796496 1.114962 BFGS: 703 16:12:30 4.760425 1.110921 BFGS: 704 16:12:30 4.724564 1.106890 BFGS: 705 16:12:30 4.688914 1.102870 BFGS: 706 16:12:30 4.653474 1.098860 BFGS: 707 16:12:30 4.618242 1.094861 BFGS: 708 16:12:30 4.583219 1.090872 BFGS: 709 16:12:30 4.548404 1.086894 BFGS: 710 16:12:30 4.513795 1.082926 BFGS: 711 16:12:30 4.479393 1.078968 BFGS: 712 16:12:30 4.445196 1.075020 BFGS: 713 16:12:30 4.411204 1.071083 BFGS: 714 16:12:30 4.377416 1.067155 BFGS: 715 16:12:30 4.343831 1.063237 BFGS: 716 16:12:30 4.310449 1.059329 BFGS: 717 16:12:30 4.277269 1.055431 BFGS: 718 16:12:30 4.244290 1.051543 BFGS: 719 16:12:30 4.211512 1.047664 BFGS: 720 16:12:30 4.178934 1.043795 BFGS: 721 16:12:30 4.146555 1.039935 BFGS: 722 16:12:30 4.114375 1.036085 BFGS: 723 16:12:30 4.082392 1.032244 BFGS: 724 16:12:30 4.050607 1.028412 BFGS: 725 16:12:30 4.019019 1.024590 BFGS: 726 16:12:30 3.987626 1.020777 BFGS: 727 16:12:30 3.956429 1.016973 BFGS: 728 16:12:30 3.925426 1.013178 BFGS: 729 16:12:30 3.894617 1.009392 BFGS: 730 16:12:30 3.864002 1.005615 BFGS: 731 16:12:30 3.833579 1.001847 BFGS: 732 16:12:30 3.803348 0.998087 BFGS: 733 16:12:31 3.773309 0.994337 BFGS: 734 16:12:31 3.743460 0.990595 BFGS: 735 16:12:31 3.713802 0.986862 BFGS: 736 16:12:31 3.684333 0.983137 BFGS: 737 16:12:31 3.655052 0.979421 BFGS: 738 16:12:31 3.625960 0.975714 BFGS: 739 16:12:31 3.597056 0.972014 BFGS: 740 16:12:31 3.568338 0.968324 BFGS: 741 16:12:31 3.539807 0.964641 BFGS: 742 16:12:31 3.511462 0.960967 BFGS: 743 16:12:31 3.483301 0.957301 BFGS: 744 16:12:31 3.455325 0.953643 BFGS: 745 16:12:31 3.427533 0.949994 BFGS: 746 16:12:31 3.399924 0.946352 BFGS: 747 16:12:31 3.372498 0.942718 BFGS: 748 16:12:31 3.345254 0.939093 BFGS: 749 16:12:31 3.318191 0.935475 BFGS: 750 16:12:31 3.291309 0.931865 BFGS: 751 16:12:31 3.264608 0.928263 BFGS: 752 16:12:31 3.238086 0.924668 BFGS: 753 16:12:31 3.211743 0.921082 BFGS: 754 16:12:31 3.185578 0.917503 BFGS: 755 16:12:31 3.159591 0.913932 BFGS: 756 16:12:31 3.133782 0.910368 BFGS: 757 16:12:31 3.108149 0.906812 BFGS: 758 16:12:32 3.082692 0.903263 BFGS: 759 16:12:32 3.057411 0.899722 BFGS: 760 16:12:32 3.032304 0.896188 BFGS: 761 16:12:32 3.007372 0.892662 BFGS: 762 16:12:32 2.982614 0.889143 BFGS: 763 16:12:32 2.958028 0.885631 BFGS: 764 16:12:32 2.933616 0.882126 BFGS: 765 16:12:32 2.909375 0.878629 BFGS: 766 16:12:32 2.885305 0.875139 BFGS: 767 16:12:32 2.861407 0.871656 BFGS: 768 16:12:32 2.837679 0.868180 BFGS: 769 16:12:32 2.814120 0.864711 BFGS: 770 16:12:32 2.790731 0.861249 BFGS: 771 16:12:32 2.767510 0.857794 BFGS: 772 16:12:32 2.744457 0.854346 BFGS: 773 16:12:32 2.721572 0.850905 BFGS: 774 16:12:32 2.698854 0.847470 BFGS: 775 16:12:32 2.676301 0.844043 BFGS: 776 16:12:32 2.653915 0.840622 BFGS: 777 16:12:32 2.631694 0.837208 BFGS: 778 16:12:32 2.609637 0.833801 BFGS: 779 16:12:32 2.587745 0.830400 BFGS: 780 16:12:32 2.566016 0.827006 BFGS: 781 16:12:32 2.544450 0.823619 BFGS: 782 16:12:33 2.523046 0.820238 BFGS: 783 16:12:33 2.501804 0.816864 BFGS: 784 16:12:33 2.480724 0.813497 BFGS: 785 16:12:33 2.459804 0.810135 BFGS: 786 16:12:33 2.439045 0.806781 BFGS: 787 16:12:33 2.418445 0.803432 BFGS: 788 16:12:33 2.398004 0.800090 BFGS: 789 16:12:33 2.377722 0.796594 BFGS: 790 16:12:33 2.357591 0.792361 BFGS: 791 16:12:33 2.337613 0.788142 BFGS: 792 16:12:33 2.317786 0.783937 BFGS: 793 16:12:33 2.298110 0.779745 BFGS: 794 16:12:33 2.278585 0.775567 BFGS: 795 16:12:33 2.259210 0.771402 BFGS: 796 16:12:33 2.239984 0.767251 BFGS: 797 16:12:33 2.220907 0.763113 BFGS: 798 16:12:33 2.201979 0.758988 BFGS: 799 16:12:33 2.183199 0.754877 BFGS: 800 16:12:33 2.164566 0.750779 BFGS: 801 16:12:33 2.146080 0.746694 BFGS: 802 16:12:33 2.127741 0.742623 BFGS: 803 16:12:33 2.109547 0.738564 BFGS: 804 16:12:33 2.091498 0.734519 BFGS: 805 16:12:33 2.073595 0.730486 BFGS: 806 16:12:33 2.055835 0.726467 BFGS: 807 16:12:33 2.038219 0.722460 BFGS: 808 16:12:33 2.020747 0.718466 BFGS: 809 16:12:34 2.003417 0.714485 BFGS: 810 16:12:34 1.986229 0.710517 BFGS: 811 16:12:34 1.969183 0.706562 BFGS: 812 16:12:34 1.952278 0.702620 BFGS: 813 16:12:34 1.935513 0.698690 BFGS: 814 16:12:34 1.918889 0.694772 BFGS: 815 16:12:34 1.902404 0.690868 BFGS: 816 16:12:34 1.886058 0.686976 BFGS: 817 16:12:34 1.869851 0.683096 BFGS: 818 16:12:34 1.853781 0.679229 BFGS: 819 16:12:34 1.837849 0.675375 BFGS: 820 16:12:34 1.822054 0.671533 BFGS: 821 16:12:34 1.806396 0.667703 BFGS: 822 16:12:34 1.790873 0.663886 BFGS: 823 16:12:34 1.775486 0.660081 BFGS: 824 16:12:34 1.760234 0.656289 BFGS: 825 16:12:34 1.745113 0.652508 BFGS: 826 16:12:34 1.730123 0.648740 BFGS: 827 16:12:34 1.715261 0.644985 BFGS: 828 16:12:34 1.700527 0.641241 BFGS: 829 16:12:34 1.685920 0.637510 BFGS: 830 16:12:35 1.671441 0.633792 BFGS: 831 16:12:35 1.657088 0.630085 BFGS: 832 16:12:35 1.642862 0.626391 BFGS: 833 16:12:35 1.628760 0.622709 BFGS: 834 16:12:35 1.614784 0.619039 BFGS: 835 16:12:35 1.600932 0.615381 BFGS: 836 16:12:35 1.587204 0.611735 BFGS: 837 16:12:35 1.573599 0.608955 BFGS: 838 16:12:35 1.560117 0.606758 BFGS: 839 16:12:35 1.546742 0.604566 BFGS: 840 16:12:35 1.533453 0.602381 BFGS: 841 16:12:35 1.520250 0.600203 BFGS: 842 16:12:35 1.507133 0.598033 BFGS: 843 16:12:35 1.494101 0.595870 BFGS: 844 16:12:35 1.481155 0.593715 BFGS: 845 16:12:35 1.468293 0.591567 BFGS: 846 16:12:35 1.455516 0.589426 BFGS: 847 16:12:35 1.442824 0.587292 BFGS: 848 16:12:35 1.430216 0.585166 BFGS: 849 16:12:35 1.417692 0.583046 BFGS: 850 16:12:35 1.405252 0.580934 BFGS: 851 16:12:35 1.392895 0.578828 BFGS: 852 16:12:35 1.380622 0.576730 BFGS: 853 16:12:35 1.368433 0.574638 BFGS: 854 16:12:35 1.356326 0.572554 BFGS: 855 16:12:35 1.344302 0.570476 BFGS: 856 16:12:35 1.332361 0.568405 BFGS: 857 16:12:35 1.320502 0.566340 BFGS: 858 16:12:36 1.308725 0.564283 BFGS: 859 16:12:36 1.297031 0.562232 BFGS: 860 16:12:36 1.285418 0.560187 BFGS: 861 16:12:36 1.273887 0.558149 BFGS: 862 16:12:36 1.262437 0.556118 BFGS: 863 16:12:36 1.251068 0.554093 BFGS: 864 16:12:36 1.239780 0.552074 BFGS: 865 16:12:36 1.228573 0.550062 BFGS: 866 16:12:36 1.217447 0.548056 BFGS: 867 16:12:36 1.206401 0.546057 BFGS: 868 16:12:36 1.195435 0.544064 BFGS: 869 16:12:36 1.184549 0.542076 BFGS: 870 16:12:36 1.173742 0.540095 BFGS: 871 16:12:36 1.163016 0.538120 BFGS: 872 16:12:36 1.152369 0.536151 BFGS: 873 16:12:36 1.141800 0.534189 BFGS: 874 16:12:36 1.131311 0.532232 BFGS: 875 16:12:36 1.120901 0.530281 BFGS: 876 16:12:36 1.110569 0.528335 BFGS: 877 16:12:36 1.100316 0.526396 BFGS: 878 16:12:37 1.090141 0.524463 BFGS: 879 16:12:37 1.080043 0.522535 BFGS: 880 16:12:37 1.070024 0.520613 BFGS: 881 16:12:37 1.060083 0.518696 BFGS: 882 16:12:37 1.050218 0.516785 BFGS: 883 16:12:37 1.040431 0.514880 BFGS: 884 16:12:37 1.030721 0.512980 BFGS: 885 16:12:37 1.021088 0.511085 BFGS: 886 16:12:37 1.011530 0.508633 BFGS: 887 16:12:37 1.002043 0.506172 BFGS: 888 16:12:37 0.992629 0.503721 BFGS: 889 16:12:37 0.983287 0.501280 BFGS: 890 16:12:37 0.974017 0.498849 BFGS: 891 16:12:37 0.964819 0.496428 BFGS: 892 16:12:37 0.955692 0.494017 BFGS: 893 16:12:37 0.946637 0.491616 BFGS: 894 16:12:37 0.937654 0.489225 BFGS: 895 16:12:37 0.928742 0.486844 BFGS: 896 16:12:37 0.919901 0.484473 BFGS: 897 16:12:37 0.911130 0.482112 BFGS: 898 16:12:37 0.902431 0.479761 BFGS: 899 16:12:37 0.893802 0.477420 BFGS: 900 16:12:37 0.885243 0.475088 BFGS: 901 16:12:37 0.876755 0.472767 BFGS: 902 16:12:37 0.868337 0.470456 BFGS: 903 16:12:37 0.859989 0.468154 BFGS: 904 16:12:38 0.851711 0.465862 BFGS: 905 16:12:38 0.843502 0.463580 BFGS: 906 16:12:38 0.835363 0.461308 BFGS: 907 16:12:38 0.827293 0.459186 BFGS: 908 16:12:38 0.819293 0.457196 BFGS: 909 16:12:38 0.811361 0.455209 BFGS: 910 16:12:38 0.803498 0.453226 BFGS: 911 16:12:38 0.795705 0.451245 BFGS: 912 16:12:38 0.787979 0.449266 BFGS: 913 16:12:38 0.780322 0.447291 BFGS: 914 16:12:38 0.772734 0.445319 BFGS: 915 16:12:38 0.765213 0.443349 BFGS: 916 16:12:38 0.757761 0.441382 BFGS: 917 16:12:38 0.750376 0.439418 BFGS: 918 16:12:38 0.743059 0.437456 BFGS: 919 16:12:38 0.735810 0.435497 BFGS: 920 16:12:38 0.728628 0.433541 BFGS: 921 16:12:38 0.721513 0.431587 BFGS: 922 16:12:38 0.714465 0.429636 BFGS: 923 16:12:38 0.707484 0.427687 BFGS: 924 16:12:38 0.700570 0.425741 BFGS: 925 16:12:38 0.693722 0.423798 BFGS: 926 16:12:38 0.686941 0.421857 BFGS: 927 16:12:38 0.680226 0.419918 BFGS: 928 16:12:38 0.673578 0.417982 BFGS: 929 16:12:38 0.666995 0.416049 BFGS: 930 16:12:38 0.660478 0.414117 BFGS: 931 16:12:38 0.654027 0.412188 BFGS: 932 16:12:38 0.647642 0.410262 BFGS: 933 16:12:39 0.641321 0.408337 BFGS: 934 16:12:39 0.635066 0.406415 BFGS: 935 16:12:39 0.628876 0.404496 BFGS: 936 16:12:39 0.622751 0.402578 BFGS: 937 16:12:39 0.616691 0.400663 BFGS: 938 16:12:39 0.610696 0.398750 BFGS: 939 16:12:39 0.604764 0.396839 BFGS: 940 16:12:39 0.598898 0.394930 BFGS: 941 16:12:39 0.593095 0.393023 BFGS: 942 16:12:39 0.587356 0.391118 BFGS: 943 16:12:39 0.581681 0.389215 BFGS: 944 16:12:39 0.576070 0.387315 BFGS: 945 16:12:39 0.570523 0.385416 BFGS: 946 16:12:39 0.565038 0.383519 BFGS: 947 16:12:39 0.559617 0.381624 BFGS: 948 16:12:39 0.554259 0.379731 BFGS: 949 16:12:39 0.548964 0.377840 BFGS: 950 16:12:39 0.543732 0.375951 BFGS: 951 16:12:39 0.538562 0.374063 BFGS: 952 16:12:39 0.533454 0.372178 BFGS: 953 16:12:39 0.528409 0.370294 BFGS: 954 16:12:39 0.523426 0.368411 BFGS: 955 16:12:39 0.518505 0.366531 BFGS: 956 16:12:39 0.513645 0.364652 BFGS: 957 16:12:39 0.508847 0.362775 BFGS: 958 16:12:39 0.504111 0.360899 BFGS: 959 16:12:39 0.499436 0.359025 BFGS: 960 16:12:40 0.494822 0.357152 BFGS: 961 16:12:40 0.490263 0.355281 BFGS: 962 16:12:40 0.485730 0.353412 BFGS: 963 16:12:40 0.481220 0.351546 BFGS: 964 16:12:40 0.476732 0.349683 BFGS: 965 16:12:40 0.472266 0.347823 BFGS: 966 16:12:40 0.467822 0.345966 BFGS: 967 16:12:40 0.463401 0.344112 BFGS: 968 16:12:40 0.459002 0.342261 BFGS: 969 16:12:40 0.454626 0.340412 BFGS: 970 16:12:40 0.450271 0.338567 BFGS: 971 16:12:40 0.445939 0.336725 BFGS: 972 16:12:40 0.441629 0.334885 BFGS: 973 16:12:40 0.437342 0.333049 BFGS: 974 16:12:40 0.433077 0.331215 BFGS: 975 16:12:40 0.428833 0.329385 BFGS: 976 16:12:40 0.424612 0.327557 BFGS: 977 16:12:40 0.420414 0.325732 BFGS: 978 16:12:40 0.416237 0.323910 BFGS: 979 16:12:40 0.412082 0.322091 BFGS: 980 16:12:40 0.407950 0.320275 BFGS: 981 16:12:40 0.403840 0.318461 BFGS: 982 16:12:40 0.399752 0.316651 BFGS: 983 16:12:40 0.395686 0.314843 BFGS: 984 16:12:40 0.391642 0.313038 BFGS: 985 16:12:40 0.387620 0.311236 BFGS: 986 16:12:40 0.383620 0.309437 BFGS: 987 16:12:40 0.379642 0.307641 BFGS: 988 16:12:41 0.375687 0.305848 BFGS: 989 16:12:41 0.371753 0.304057 BFGS: 990 16:12:41 0.367841 0.302269 BFGS: 991 16:12:41 0.363952 0.300484 BFGS: 992 16:12:41 0.360084 0.298702 BFGS: 993 16:12:41 0.356238 0.296923 BFGS: 994 16:12:41 0.352414 0.295146 BFGS: 995 16:12:41 0.348612 0.293372 BFGS: 996 16:12:41 0.344832 0.291601 BFGS: 997 16:12:41 0.341074 0.289833 BFGS: 998 16:12:41 0.337337 0.288068 BFGS: 999 16:12:41 0.333623 0.286305 BFGS: 1000 16:12:41 0.329930 0.284545 BFGS: 1001 16:12:41 0.326259 0.282788 BFGS: 1002 16:12:41 0.322610 0.281033 BFGS: 1003 16:12:41 0.318983 0.279282 BFGS: 1004 16:12:41 0.315378 0.277533 BFGS: 1005 16:12:41 0.311794 0.275787 BFGS: 1006 16:12:41 0.308232 0.274043 BFGS: 1007 16:12:41 0.304692 0.272302 BFGS: 1008 16:12:41 0.301173 0.270564 BFGS: 1009 16:12:41 0.297676 0.268829 BFGS: 1010 16:12:41 0.294201 0.267096 BFGS: 1011 16:12:41 0.290747 0.265366 BFGS: 1012 16:12:41 0.287315 0.263639 BFGS: 1013 16:12:41 0.283905 0.261914 BFGS: 1014 16:12:41 0.280516 0.260192 BFGS: 1015 16:12:42 0.277149 0.258473 BFGS: 1016 16:12:42 0.273803 0.256756 BFGS: 1017 16:12:42 0.270479 0.255043 BFGS: 1018 16:12:42 0.267176 0.253331 BFGS: 1019 16:12:42 0.263895 0.251623 BFGS: 1020 16:12:42 0.260636 0.249917 BFGS: 1021 16:12:42 0.257397 0.248213 BFGS: 1022 16:12:42 0.254180 0.246513 BFGS: 1023 16:12:42 0.250985 0.244814 BFGS: 1024 16:12:42 0.247811 0.243119 BFGS: 1025 16:12:42 0.244658 0.241426 BFGS: 1026 16:12:42 0.241527 0.239736 BFGS: 1027 16:12:42 0.238417 0.238048 BFGS: 1028 16:12:42 0.235329 0.236363 BFGS: 1029 16:12:42 0.232261 0.234681 BFGS: 1030 16:12:42 0.229215 0.233001 BFGS: 1031 16:12:42 0.226191 0.231323 BFGS: 1032 16:12:42 0.223187 0.229649 BFGS: 1033 16:12:42 0.220205 0.227976 BFGS: 1034 16:12:42 0.217244 0.226307 BFGS: 1035 16:12:42 0.214304 0.224640 BFGS: 1036 16:12:42 0.211385 0.222975 BFGS: 1037 16:12:42 0.208487 0.221313 BFGS: 1038 16:12:42 0.205611 0.219654 BFGS: 1039 16:12:42 0.202755 0.217997 BFGS: 1040 16:12:42 0.199921 0.216343 BFGS: 1041 16:12:42 0.197107 0.214691 BFGS: 1042 16:12:43 0.194315 0.213041 BFGS: 1043 16:12:43 0.191544 0.211395 BFGS: 1044 16:12:43 0.188793 0.209750 BFGS: 1045 16:12:43 0.186064 0.208108 BFGS: 1046 16:12:43 0.183355 0.206469 BFGS: 1047 16:12:43 0.180668 0.204832 BFGS: 1048 16:12:43 0.178001 0.203198 BFGS: 1049 16:12:43 0.175356 0.201566 BFGS: 1050 16:12:43 0.172731 0.199937 BFGS: 1051 16:12:43 0.170127 0.198310 BFGS: 1052 16:12:43 0.167543 0.196685 BFGS: 1053 16:12:43 0.164981 0.195063 BFGS: 1054 16:12:43 0.162439 0.193444 BFGS: 1055 16:12:43 0.159918 0.191826 BFGS: 1056 16:12:43 0.157418 0.190212 BFGS: 1057 16:12:43 0.154938 0.188600 BFGS: 1058 16:12:43 0.152479 0.186990 BFGS: 1059 16:12:43 0.150041 0.185382 BFGS: 1060 16:12:43 0.147624 0.183777 BFGS: 1061 16:12:43 0.145227 0.182175 BFGS: 1062 16:12:43 0.142850 0.180575 BFGS: 1063 16:12:43 0.140494 0.178977 BFGS: 1064 16:12:43 0.138159 0.177382 BFGS: 1065 16:12:43 0.135844 0.175789 BFGS: 1066 16:12:44 0.133550 0.174198 BFGS: 1067 16:12:44 0.131276 0.172610 BFGS: 1068 16:12:44 0.129023 0.171024 BFGS: 1069 16:12:44 0.126790 0.169441 BFGS: 1070 16:12:44 0.124578 0.167859 BFGS: 1071 16:12:44 0.122385 0.166281 BFGS: 1072 16:12:44 0.120214 0.164704 BFGS: 1073 16:12:44 0.118062 0.163130 BFGS: 1074 16:12:44 0.115931 0.161559 BFGS: 1075 16:12:44 0.113820 0.159989 BFGS: 1076 16:12:44 0.111730 0.158422 BFGS: 1077 16:12:44 0.109659 0.156858 BFGS: 1078 16:12:44 0.107609 0.155295 BFGS: 1079 16:12:44 0.105579 0.153735 BFGS: 1080 16:12:44 0.103569 0.152178 BFGS: 1081 16:12:44 0.101580 0.150622 BFGS: 1082 16:12:44 0.099610 0.149069 BFGS: 1083 16:12:44 0.097661 0.147518 BFGS: 1084 16:12:44 0.095732 0.145970 BFGS: 1085 16:12:44 0.093822 0.144424 BFGS: 1086 16:12:44 0.091933 0.142880 BFGS: 1087 16:12:44 0.090064 0.141338 BFGS: 1088 16:12:45 0.088215 0.139799 BFGS: 1089 16:12:45 0.086385 0.138262 BFGS: 1090 16:12:45 0.084576 0.136727 BFGS: 1091 16:12:45 0.082787 0.135194 BFGS: 1092 16:12:45 0.081017 0.133664 BFGS: 1093 16:12:45 0.079267 0.132136 BFGS: 1094 16:12:45 0.077537 0.130610 BFGS: 1095 16:12:45 0.075827 0.129086 BFGS: 1096 16:12:45 0.074137 0.127565 BFGS: 1097 16:12:45 0.072467 0.126046 BFGS: 1098 16:12:45 0.070816 0.124529 BFGS: 1099 16:12:45 0.069185 0.123015 BFGS: 1100 16:12:45 0.067574 0.121502 BFGS: 1101 16:12:45 0.065982 0.119992 BFGS: 1102 16:12:45 0.064410 0.118484 BFGS: 1103 16:12:45 0.062858 0.116978 BFGS: 1104 16:12:45 0.061325 0.115474 BFGS: 1105 16:12:45 0.059812 0.113973 BFGS: 1106 16:12:45 0.058318 0.112474 BFGS: 1107 16:12:45 0.056844 0.110977 BFGS: 1108 16:12:45 0.055390 0.109482 BFGS: 1109 16:12:45 0.053954 0.107989 BFGS: 1110 16:12:46 0.052539 0.106499 BFGS: 1111 16:12:46 0.051143 0.105011 BFGS: 1112 16:12:46 0.049766 0.103524 BFGS: 1113 16:12:46 0.048408 0.102040 BFGS: 1114 16:12:46 0.047070 0.100559 BFGS: 1115 16:12:46 0.045752 0.099079 BFGS: 1116 16:12:46 0.044452 0.097601 BFGS: 1117 16:12:46 0.043172 0.096126 BFGS: 1118 16:12:46 0.041911 0.094653 BFGS: 1119 16:12:46 0.040670 0.093182 BFGS: 1120 16:12:46 0.039447 0.091713 BFGS: 1121 16:12:46 0.038244 0.090246 BFGS: 1122 16:12:46 0.037060 0.088781 BFGS: 1123 16:12:46 0.035895 0.087318 BFGS: 1124 16:12:46 0.034749 0.085858 BFGS: 1125 16:12:46 0.033623 0.084400 BFGS: 1126 16:12:46 0.032515 0.082943 BFGS: 1127 16:12:46 0.031427 0.081489 BFGS: 1128 16:12:46 0.030357 0.080037 BFGS: 1129 16:12:46 0.029307 0.078587 BFGS: 1130 16:12:46 0.028275 0.077139 BFGS: 1131 16:12:46 0.027262 0.075693 BFGS: 1132 16:12:46 0.026269 0.074250 BFGS: 1133 16:12:46 0.025294 0.072808 BFGS: 1134 16:12:46 0.024338 0.071368 BFGS: 1135 16:12:46 0.023401 0.069931 BFGS: 1136 16:12:47 0.022483 0.068495 BFGS: 1137 16:12:47 0.021584 0.067062 BFGS: 1138 16:12:47 0.020703 0.065631 BFGS: 1139 16:12:47 0.019841 0.064202 BFGS: 1140 16:12:47 0.018998 0.062774 BFGS: 1141 16:12:47 0.018174 0.061349 BFGS: 1142 16:12:47 0.017368 0.059926 BFGS: 1143 16:12:47 0.016581 0.058505 BFGS: 1144 16:12:47 0.015813 0.057086 BFGS: 1145 16:12:47 0.015063 0.055669 BFGS: 1146 16:12:47 0.014332 0.054254 BFGS: 1147 16:12:47 0.013619 0.052842 BFGS: 1148 16:12:47 0.012925 0.051431 BFGS: 1149 16:12:47 0.012250 0.050022 BFGS: 1150 16:12:47 0.011593 0.048615 BFGS: 1151 16:12:47 0.010954 0.047210 BFGS: 1152 16:12:47 0.010334 0.045808 BFGS: 1153 16:12:47 0.009732 0.044407 BFGS: 1154 16:12:47 0.009149 0.043008 BFGS: 1155 16:12:47 0.008584 0.041612 BFGS: 1156 16:12:47 0.008038 0.040217 BFGS: 1157 16:12:47 0.007509 0.038824 BFGS: 1158 16:12:47 0.007000 0.037434 BFGS: 1159 16:12:48 0.006508 0.036045 BFGS: 1160 16:12:48 0.006035 0.034658 BFGS: 1161 16:12:48 0.005579 0.033274 BFGS: 1162 16:12:48 0.005143 0.031891 BFGS: 1163 16:12:48 0.004724 0.030510 BFGS: 1164 16:12:48 0.004323 0.029132 BFGS: 1165 16:12:48 0.003941 0.027755 BFGS: 1166 16:12:48 0.003577 0.026381 BFGS: 1167 16:12:48 0.003231 0.025008 BFGS: 1168 16:12:48 0.002903 0.023638 BFGS: 1169 16:12:48 0.002592 0.022269 BFGS: 1170 16:12:48 0.002300 0.020902 BFGS: 1171 16:12:48 0.002026 0.019538 BFGS: 1172 16:12:48 0.001770 0.018175 BFGS: 1173 16:12:48 0.001532 0.016815 BFGS: 1174 16:12:48 0.001312 0.015457 BFGS: 1175 16:12:48 0.001110 0.014100 BFGS: 1176 16:12:49 0.000925 0.012746 BFGS: 1177 16:12:49 0.000759 0.011394 BFGS: 1178 16:12:49 0.000610 0.010044 BFGS: 1179 16:12:49 0.000479 0.008696 BFGS: 1180 16:12:49 0.000365 0.007350 BFGS: 1181 16:12:49 0.000270 0.006006 BFGS: 1182 16:12:49 0.000192 0.004847 BFGS: 1183 16:12:49 0.000131 0.004958 BFGS: 1184 16:12:49 0.000088 0.005270 BFGS: 1185 16:12:49 0.000062 0.005724 BFGS: 1186 16:12:49 0.000052 0.005740 BFGS: 1187 16:12:49 0.000042 0.005202 BFGS: 1188 16:12:49 0.000033 0.004596 BFGS: 1189 16:12:49 0.000025 0.003988 BFGS: 1190 16:12:49 0.000018 0.003377 BFGS: 1191 16:12:49 0.000012 0.002763 BFGS: 1192 16:12:49 0.000007 0.002146 BFGS: 1193 16:12:49 0.000004 0.001527 BFGS: 1194 16:12:49 0.000001 0.000904 BFGS: 1195 16:12:50 0.000000 0.000279 BFGS: 1196 16:12:50 0.000000 0.000000 Minimization converged after 1196 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.9478725 0.43855511 0.82363472] [0.5521275 0.56144489 0.32363472] [0.0521275 0.93855511 0.67636528] [0.4478725 0.06144489 0.17636528] [0.0521275 0.56144489 0.17636528] [0.4478725 0.43855511 0.67636528] [0.9478725 0.06144489 0.32363472] [0.5521275 0.93855511 0.82363472] [0.67501866 0.69355399 0.70989729] [0.82498134 0.30644601 0.20989729] [0.32498134 0.19355399 0.79010271] [0.17501866 0.80644601 0.29010271] [0.32498134 0.30644601 0.29010271] [0.17501866 0.69355399 0.79010271] [0.67501866 0.80644601 0.20989729] [0.82498134 0.19355399 0.70989729] [0.57771373 0.59347507 0.97127743] [0.92228627 0.40652493 0.47127743] [0.42228627 0.09347507 0.52872257] [0.07771373 0.90652493 0.02872257] [0.42228627 0.40652493 0.02872257] [0.07771373 0.59347507 0.52872257] [0.57771373 0.90652493 0.47127743] [0.92228627 0.09347507 0.97127743]] cellpar = Cell([[13.891731931453887, -4.049825965555346e-33, 0.0], [-6.412782564689479e-33, 26.493942072818697, 0.0], [0.0, 0.0, 17.883824131715404]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0