element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 16:39:12 -382.927154 23.035897 BFGS: 1 16:39:12 -423.638353 20.365689 BFGS: 2 16:39:12 -464.585776 18.336553 BFGS: 3 16:39:13 -499.133195 17.554528 BFGS: 4 16:39:13 -526.871978 15.716805 BFGS: 5 16:39:13 -551.704408 14.434303 BFGS: 6 16:39:13 -571.855103 12.530987 BFGS: 7 16:39:13 -589.058596 10.563844 BFGS: 8 16:39:14 -603.725811 8.672206 BFGS: 9 16:39:14 -615.531577 6.163047 BFGS: 10 16:39:14 -625.473441 4.548257 BFGS: 11 16:39:14 -632.077725 3.290342 BFGS: 12 16:39:15 -635.593538 2.770711 BFGS: 13 16:39:15 -637.667342 3.125130 BFGS: 14 16:39:15 -639.112703 3.546396 BFGS: 15 16:39:16 -640.335063 3.866922 BFGS: 16 16:39:16 -641.496689 4.126457 BFGS: 17 16:39:16 -642.657436 4.348648 BFGS: 18 16:39:17 -643.837343 4.547177 BFGS: 19 16:39:17 -645.041336 4.730166 BFGS: 20 16:39:18 -646.268449 4.902610 BFGS: 21 16:39:18 -647.515481 5.067636 BFGS: 22 16:39:18 -648.778608 5.227191 BFGS: 23 16:39:19 -650.054119 5.382423 BFGS: 24 16:39:19 -651.338613 5.533949 BFGS: 25 16:39:19 -652.630688 5.680248 BFGS: 26 16:39:19 -653.929202 5.826086 BFGS: 27 16:39:19 -655.225288 5.968428 BFGS: 28 16:39:20 -656.515423 6.107160 BFGS: 29 16:39:20 -657.795860 6.242100 BFGS: 30 16:39:20 -659.064204 6.373012 BFGS: 31 16:39:20 -660.315835 6.499966 BFGS: 32 16:39:20 -661.546131 6.622207 BFGS: 33 16:39:21 -662.752314 6.739776 BFGS: 34 16:39:21 -663.935470 6.851794 BFGS: 35 16:39:21 -665.091181 6.956220 BFGS: 36 16:39:22 -666.218003 7.056119 BFGS: 37 16:39:22 -667.316664 7.148796 BFGS: 38 16:39:22 -668.394018 7.233976 BFGS: 39 16:39:23 -669.448339 7.316488 BFGS: 40 16:39:23 -670.479269 7.384375 BFGS: 41 16:39:23 -671.493869 7.445076 BFGS: 42 16:39:23 -672.495337 7.493025 BFGS: 43 16:39:23 -673.489278 7.529967 BFGS: 44 16:39:24 -674.481653 7.556863 BFGS: 45 16:39:24 -675.479245 7.573941 BFGS: 46 16:39:24 -676.488221 7.589093 BFGS: 47 16:39:25 -677.512584 7.588279 BFGS: 48 16:39:25 -678.559455 7.580274 BFGS: 49 16:39:25 -679.633637 7.566204 BFGS: 50 16:39:25 -680.738970 7.547112 BFGS: 51 16:39:25 -681.878381 7.523901 BFGS: 52 16:39:26 -683.054005 7.497307 BFGS: 53 16:39:26 -684.267334 7.467911 BFGS: 54 16:39:26 -685.519324 7.436155 BFGS: 55 16:39:26 -686.810379 7.427541 BFGS: 56 16:39:27 -688.140392 7.502205 BFGS: 57 16:39:27 -689.506621 7.577394 BFGS: 58 16:39:27 -690.900829 7.652685 BFGS: 59 16:39:27 -693.587816 7.768124 BFGS: 60 16:39:27 -696.506805 7.818331 BFGS: 61 16:39:28 -700.049935 7.839725 BFGS: 62 16:39:28 -704.248342 7.829064 BFGS: 63 16:39:28 -708.897858 7.793343 BFGS: 64 16:39:28 -714.049736 7.737856 BFGS: 65 16:39:29 -719.753510 7.765605 BFGS: 66 16:39:29 -726.046836 7.955265 BFGS: 67 16:39:29 -732.955799 8.151916 BFGS: 68 16:39:30 -740.492754 8.558783 BFGS: 69 16:39:30 -748.652533 9.084851 BFGS: 70 16:39:30 -757.403930 9.527871 BFGS: 71 16:39:31 -766.697142 9.829584 BFGS: 72 16:39:31 -776.469006 9.909854 BFGS: 73 16:39:32 -786.734851 9.662024 BFGS: 74 16:39:32 -796.310176 8.962326 BFGS: 75 16:39:32 -803.308383 8.643880 BFGS: 76 16:39:33 -808.115091 8.432895 BFGS: 77 16:39:33 -811.671943 8.236936 BFGS: 78 16:39:33 -814.534517 8.059535 BFGS: 79 16:39:33 -816.985899 7.897221 BFGS: 80 16:39:33 -819.177276 7.751306 BFGS: 81 16:39:34 -821.193580 7.622069 BFGS: 82 16:39:34 -823.072416 7.509798 BFGS: 83 16:39:34 -824.864360 7.452915 BFGS: 84 16:39:34 -826.581810 7.392763 BFGS: 85 16:39:35 -828.238249 7.329905 BFGS: 86 16:39:35 -829.839493 7.263383 BFGS: 87 16:39:35 -831.400451 7.194612 BFGS: 88 16:39:36 -832.919368 7.123351 BFGS: 89 16:39:36 -834.400612 7.050053 BFGS: 90 16:39:36 -835.847007 6.975107 BFGS: 91 16:39:36 -837.261175 6.898929 BFGS: 92 16:39:37 -838.645517 6.821933 BFGS: 93 16:39:37 -840.002334 6.744521 BFGS: 94 16:39:37 -841.334468 6.670264 BFGS: 95 16:39:37 -842.639271 6.593202 BFGS: 96 16:39:37 -843.925947 6.517018 BFGS: 97 16:39:38 -845.193833 6.446424 BFGS: 98 16:39:38 -846.440822 6.372343 BFGS: 99 16:39:39 -847.676555 6.304066 BFGS: 100 16:39:39 -848.899572 6.250331 BFGS: 101 16:39:40 -850.110809 6.214881 BFGS: 102 16:39:40 -851.313558 6.182324 BFGS: 103 16:39:40 -852.508272 6.152630 BFGS: 104 16:39:40 -853.696607 6.125696 BFGS: 105 16:39:41 -854.879632 6.101447 BFGS: 106 16:39:41 -856.058529 6.079792 BFGS: 107 16:39:41 -857.234281 6.060640 BFGS: 108 16:39:42 -858.408023 6.044068 BFGS: 109 16:39:42 -859.577486 6.030106 BFGS: 110 16:39:42 -860.750387 6.017973 BFGS: 111 16:39:42 -861.915825 6.008035 BFGS: 112 16:39:42 -863.075631 6.000010 BFGS: 113 16:39:42 -864.229620 5.993878 BFGS: 114 16:39:43 -865.378994 5.989449 BFGS: 115 16:39:43 -866.524115 5.986635 BFGS: 116 16:39:43 -867.665823 5.985290 BFGS: 117 16:39:43 -868.804820 5.987933 BFGS: 118 16:39:43 -869.942288 5.988757 BFGS: 119 16:39:44 -871.077694 5.991003 BFGS: 120 16:39:44 -872.213113 5.994370 BFGS: 121 16:39:44 -873.348585 5.999048 BFGS: 122 16:39:44 -874.488429 6.004048 BFGS: 123 16:39:44 -875.631049 6.009722 BFGS: 124 16:39:45 -876.780245 6.015699 BFGS: 125 16:39:45 -877.935990 6.022331 BFGS: 126 16:39:45 -879.102169 6.029411 BFGS: 127 16:39:46 -880.281252 6.041477 BFGS: 128 16:39:46 -881.486912 6.052618 BFGS: 129 16:39:46 -882.710898 6.062629 BFGS: 130 16:39:46 -883.961870 6.076288 BFGS: 131 16:39:47 -885.250465 6.088460 BFGS: 132 16:39:47 -886.584325 6.102488 BFGS: 133 16:39:48 -887.986317 6.119132 BFGS: 134 16:39:48 -889.480842 6.136827 BFGS: 135 16:39:48 -891.110519 6.157474 BFGS: 136 16:39:49 -892.943178 6.181629 BFGS: 137 16:39:49 -895.078665 6.210125 BFGS: 138 16:39:49 -897.636691 6.243015 BFGS: 139 16:39:49 -900.716609 6.280240 BFGS: 140 16:39:50 -904.438423 6.324475 BFGS: 141 16:39:50 -909.113653 6.784573 BFGS: 142 16:39:50 -915.344984 8.910848 BFGS: 143 16:39:50 -924.182363 10.977478 BFGS: 144 16:39:51 -934.484739 10.596532 BFGS: 145 16:39:51 -942.853986 6.038424 BFGS: 146 16:39:51 -945.387128 5.974739 BFGS: 147 16:39:51 -947.618245 6.034837 BFGS: 148 16:39:51 -949.835760 6.126869 BFGS: 149 16:39:52 -952.022068 6.709908 BFGS: 150 16:39:52 -955.049918 6.415532 BFGS: 151 16:39:52 -958.550823 7.017839 BFGS: 152 16:39:52 -962.799594 6.957435 BFGS: 153 16:39:52 -966.802564 7.221364 BFGS: 154 16:39:53 -970.090601 7.352525 BFGS: 155 16:39:53 -972.712460 7.396751 BFGS: 156 16:39:53 -974.838956 7.395213 BFGS: 157 16:39:53 -976.665790 7.377797 BFGS: 158 16:39:54 -978.304504 7.356158 BFGS: 159 16:39:54 -979.829911 7.336110 BFGS: 160 16:39:54 -981.280596 7.318585 BFGS: 161 16:39:54 -982.686963 7.304809 BFGS: 162 16:39:54 -984.062670 7.293789 BFGS: 163 16:39:54 -985.425285 7.286475 BFGS: 164 16:39:55 -986.778273 7.281146 BFGS: 165 16:39:55 -988.136014 7.279199 BFGS: 166 16:39:55 -989.494509 7.277752 BFGS: 167 16:39:55 -990.883437 7.283006 BFGS: 168 16:39:55 -992.287840 7.286675 BFGS: 169 16:39:56 -993.936326 7.344780 BFGS: 170 16:39:56 -995.489212 7.370906 BFGS: 171 16:39:56 -997.212589 7.400873 BFGS: 172 16:39:56 -999.195254 7.446218 BFGS: 173 16:39:57 -1001.581376 7.506267 BFGS: 174 16:39:58 -1004.564658 7.581373 BFGS: 175 16:39:58 -1008.343812 7.664231 BFGS: 176 16:39:58 -1013.133823 8.550884 BFGS: 177 16:39:58 -1019.238478 9.480930 BFGS: 178 16:39:59 -1026.806619 8.382286 BFGS: 179 16:39:59 -1030.525895 7.471484 BFGS: 180 16:39:59 -1032.037807 7.333666 BFGS: 181 16:40:00 -1033.275614 7.229745 BFGS: 182 16:40:00 -1034.435571 7.131489 BFGS: 183 16:40:00 -1035.550941 7.037805 BFGS: 184 16:40:00 -1036.635205 6.949215 BFGS: 185 16:40:01 -1037.695785 6.865760 BFGS: 186 16:40:01 -1038.737616 6.787108 BFGS: 187 16:40:01 -1039.763978 6.712809 BFGS: 188 16:40:01 -1040.777364 6.645507 BFGS: 189 16:40:02 -1041.779139 6.578558 BFGS: 190 16:40:02 -1042.770725 6.514647 BFGS: 191 16:40:02 -1043.753194 6.453317 BFGS: 192 16:40:02 -1044.727309 6.394254 BFGS: 193 16:40:02 -1045.693652 6.337178 BFGS: 194 16:40:03 -1046.652738 6.281838 BFGS: 195 16:40:03 -1047.604971 6.228020 BFGS: 196 16:40:03 -1048.550717 6.175531 BFGS: 197 16:40:03 -1049.490278 6.124208 BFGS: 198 16:40:04 -1050.423929 6.073901 BFGS: 199 16:40:04 -1051.351907 6.024482 BFGS: 200 16:40:04 -1052.274457 5.979299 BFGS: 201 16:40:04 -1053.192362 5.930734 BFGS: 202 16:40:04 -1054.105720 5.886932 BFGS: 203 16:40:04 -1055.013832 5.839821 BFGS: 204 16:40:04 -1055.917541 5.793061 BFGS: 205 16:40:05 -1056.816698 5.747323 BFGS: 206 16:40:05 -1057.711160 5.701642 BFGS: 207 16:40:05 -1058.601392 5.656086 BFGS: 208 16:40:05 -1059.487192 5.610754 BFGS: 209 16:40:05 -1060.368995 5.567964 BFGS: 210 16:40:05 -1061.246651 5.539931 BFGS: 211 16:40:05 -1062.119880 5.518794 BFGS: 212 16:40:06 -1062.989208 5.497293 BFGS: 213 16:40:06 -1063.851083 5.476402 BFGS: 214 16:40:06 -1064.704692 5.454681 BFGS: 215 16:40:06 -1065.549998 5.435578 BFGS: 216 16:40:06 -1066.387742 5.413914 BFGS: 217 16:40:07 -1067.217637 5.391991 BFGS: 218 16:40:07 -1068.040934 5.375329 BFGS: 219 16:40:07 -1068.855610 5.353043 BFGS: 220 16:40:07 -1069.662935 5.330548 BFGS: 221 16:40:07 -1070.463067 5.307959 BFGS: 222 16:40:07 -1071.256499 5.290534 BFGS: 223 16:40:07 -1072.042874 5.267146 BFGS: 224 16:40:08 -1072.822337 5.244182 BFGS: 225 16:40:08 -1073.595345 5.221003 BFGS: 226 16:40:08 -1074.361876 5.197719 BFGS: 227 16:40:08 -1075.122245 5.176705 BFGS: 228 16:40:08 -1075.876567 5.153023 BFGS: 229 16:40:09 -1076.624944 5.129327 BFGS: 230 16:40:09 -1077.367449 5.105516 BFGS: 231 16:40:09 -1078.104216 5.081607 BFGS: 232 16:40:09 -1078.835462 5.060177 BFGS: 233 16:40:09 -1079.560763 5.035836 BFGS: 234 16:40:09 -1080.280769 5.011722 BFGS: 235 16:40:09 -1080.995767 4.995131 BFGS: 236 16:40:09 -1081.705036 4.971473 BFGS: 237 16:40:10 -1082.409231 4.947114 BFGS: 238 16:40:10 -1083.108761 4.929119 BFGS: 239 16:40:10 -1083.802876 4.905385 BFGS: 240 16:40:10 -1084.492523 4.881303 BFGS: 241 16:40:10 -1085.178723 4.857100 BFGS: 242 16:40:11 -1085.860342 4.832666 BFGS: 243 16:40:11 -1086.537514 4.808263 BFGS: 244 16:40:11 -1087.210400 4.783873 BFGS: 245 16:40:11 -1087.879277 4.759786 BFGS: 246 16:40:11 -1088.544187 4.735587 BFGS: 247 16:40:11 -1089.205200 4.711454 BFGS: 248 16:40:11 -1089.862399 4.687428 BFGS: 249 16:40:12 -1090.515978 4.666064 BFGS: 250 16:40:12 -1091.166431 4.641742 BFGS: 251 16:40:12 -1091.813516 4.618076 BFGS: 252 16:40:12 -1092.457387 4.595222 BFGS: 253 16:40:12 -1093.098577 4.572461 BFGS: 254 16:40:12 -1093.736802 4.549475 BFGS: 255 16:40:12 -1094.372079 4.526887 BFGS: 256 16:40:13 -1095.004661 4.504575 BFGS: 257 16:40:13 -1095.634617 4.482628 BFGS: 258 16:40:13 -1096.262136 4.461054 BFGS: 259 16:40:13 -1096.887416 4.440638 BFGS: 260 16:40:13 -1097.511187 4.420091 BFGS: 261 16:40:13 -1098.132979 4.400046 BFGS: 262 16:40:13 -1098.752975 4.380486 BFGS: 263 16:40:14 -1099.371298 4.361461 BFGS: 264 16:40:14 -1099.988129 4.342999 BFGS: 265 16:40:14 -1100.603610 4.325139 BFGS: 266 16:40:14 -1101.217917 4.307910 BFGS: 267 16:40:14 -1101.831205 4.291342 BFGS: 268 16:40:14 -1102.443644 4.275463 BFGS: 269 16:40:15 -1103.055395 4.260295 BFGS: 270 16:40:15 -1103.666624 4.245854 BFGS: 271 16:40:15 -1104.277488 4.232152 BFGS: 272 16:40:15 -1104.888144 4.219184 BFGS: 273 16:40:15 -1105.498737 4.206925 BFGS: 274 16:40:15 -1106.109397 4.195301 BFGS: 275 16:40:15 -1106.720148 4.183842 BFGS: 276 16:40:16 -1107.331219 4.172659 BFGS: 277 16:40:16 -1107.942845 4.161784 BFGS: 278 16:40:16 -1108.555247 4.151272 BFGS: 279 16:40:16 -1109.168650 4.141167 BFGS: 280 16:40:16 -1109.783277 4.131512 BFGS: 281 16:40:16 -1110.399352 4.122351 BFGS: 282 16:40:16 -1111.017099 4.113725 BFGS: 283 16:40:16 -1111.636814 4.108386 BFGS: 284 16:40:17 -1112.258751 4.101471 BFGS: 285 16:40:17 -1112.882938 4.095285 BFGS: 286 16:40:17 -1113.510684 4.097951 BFGS: 287 16:40:17 -1114.141247 4.101239 BFGS: 288 16:40:17 -1114.776004 4.095902 BFGS: 289 16:40:17 -1115.414130 4.092642 BFGS: 290 16:40:17 -1116.055860 4.089814 BFGS: 291 16:40:17 -1116.701326 4.088083 BFGS: 292 16:40:17 -1117.350869 4.087209 BFGS: 293 16:40:18 -1118.004793 4.087626 BFGS: 294 16:40:18 -1118.663604 4.088847 BFGS: 295 16:40:18 -1119.327180 4.091180 BFGS: 296 16:40:19 -1119.995805 4.094586 BFGS: 297 16:40:19 -1120.669705 4.099153 BFGS: 298 16:40:19 -1121.349337 4.110274 BFGS: 299 16:40:20 -1122.034638 4.118165 BFGS: 300 16:40:20 -1122.725739 4.126179 BFGS: 301 16:40:20 -1123.423130 4.135900 BFGS: 302 16:40:21 -1124.127034 4.146815 BFGS: 303 16:40:21 -1124.837676 4.159205 BFGS: 304 16:40:22 -1125.555321 4.172996 BFGS: 305 16:40:23 -1126.280186 4.188297 BFGS: 306 16:40:24 -1127.012519 4.205108 BFGS: 307 16:40:24 -1127.752540 4.223499 BFGS: 308 16:40:25 -1128.500612 4.250436 BFGS: 309 16:40:26 -1129.256127 4.271177 BFGS: 310 16:40:26 -1130.020294 4.294727 BFGS: 311 16:40:27 -1130.792987 4.319610 BFGS: 312 16:40:27 -1131.574490 4.346426 BFGS: 313 16:40:27 -1132.365054 4.375205 BFGS: 314 16:40:27 -1133.166931 4.408610 BFGS: 315 16:40:27 -1133.979365 4.441721 BFGS: 316 16:40:27 -1134.801738 4.475600 BFGS: 317 16:40:28 -1135.635128 4.511973 BFGS: 318 16:40:28 -1136.478316 4.549988 BFGS: 319 16:40:28 -1137.331563 4.590127 BFGS: 320 16:40:28 -1138.195003 4.632172 BFGS: 321 16:40:28 -1139.070067 4.684200 BFGS: 322 16:40:29 -1139.956148 4.729566 BFGS: 323 16:40:29 -1140.854365 4.779043 BFGS: 324 16:40:29 -1141.763263 4.829328 BFGS: 325 16:40:29 -1142.683304 4.882225 BFGS: 326 16:40:30 -1143.614511 4.936950 BFGS: 327 16:40:30 -1144.557157 4.996164 BFGS: 328 16:40:30 -1145.511767 5.055410 BFGS: 329 16:40:30 -1146.478073 5.116644 BFGS: 330 16:40:31 -1147.456255 5.180055 BFGS: 331 16:40:31 -1148.446490 5.245605 BFGS: 332 16:40:31 -1149.448937 5.313315 BFGS: 333 16:40:31 -1150.463789 5.383199 BFGS: 334 16:40:31 -1151.491225 5.455260 BFGS: 335 16:40:32 -1152.531759 5.534656 BFGS: 336 16:40:32 -1153.584677 5.611062 BFGS: 337 16:40:32 -1154.650879 5.689701 BFGS: 338 16:40:33 -1155.730513 5.770549 BFGS: 339 16:40:33 -1156.823896 5.853655 BFGS: 340 16:40:34 -1157.931355 5.940662 BFGS: 341 16:40:34 -1159.053425 6.027477 BFGS: 342 16:40:34 -1160.190351 6.117440 BFGS: 343 16:40:35 -1161.342149 6.209485 BFGS: 344 16:40:35 -1162.509222 6.303956 BFGS: 345 16:40:35 -1163.691935 6.400758 BFGS: 346 16:40:36 -1164.890752 6.493586 BFGS: 347 16:40:37 -1166.108362 6.596063 BFGS: 348 16:40:37 -1167.342408 6.700053 BFGS: 349 16:40:38 -1168.595174 6.812682 BFGS: 350 16:40:38 -1169.868134 6.922023 BFGS: 351 16:40:39 -1171.160021 7.034337 BFGS: 352 16:40:39 -1172.470957 7.149078 BFGS: 353 16:40:40 -1173.801943 7.266573 BFGS: 354 16:40:40 -1175.153498 7.386720 BFGS: 355 16:40:41 -1176.526573 7.509664 BFGS: 356 16:40:41 -1177.921931 7.635415 BFGS: 357 16:40:42 -1179.340583 7.764075 BFGS: 358 16:40:42 -1180.783493 7.895698 BFGS: 359 16:40:43 -1182.251798 8.030382 BFGS: 360 16:40:43 -1183.746665 8.168204 BFGS: 361 16:40:44 -1185.269407 8.309269 BFGS: 362 16:40:44 -1186.821737 8.453900 BFGS: 363 16:40:45 -1188.406675 8.601903 BFGS: 364 16:40:46 -1190.023456 8.753374 BFGS: 365 16:40:46 -1191.675141 8.904716 BFGS: 366 16:40:47 -1193.365624 9.054111 BFGS: 367 16:40:47 -1195.100007 9.218032 BFGS: 368 16:40:48 -1196.875174 9.386312 BFGS: 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16:42:54 -1784.016218 21.337234 BFGS: 750 16:42:54 -1785.170118 21.324815 BFGS: 751 16:42:54 -1786.322224 21.311776 BFGS: 752 16:42:55 -1787.472710 21.311978 BFGS: 753 16:42:55 -1788.621617 21.298498 BFGS: 754 16:42:56 -1789.768684 21.284482 BFGS: 755 16:42:56 -1790.913596 21.269413 BFGS: 756 16:42:57 -1792.056464 21.254147 BFGS: 757 16:42:57 -1793.196964 21.237769 BFGS: 758 16:42:57 -1794.335294 21.223206 BFGS: 759 16:42:57 -1795.471138 21.210835 BFGS: 760 16:42:58 -1796.604149 21.191316 BFGS: 761 16:42:58 -1797.734979 21.173467 BFGS: 762 16:42:58 -1798.862493 21.153368 BFGS: 763 16:42:59 -1799.987469 21.132878 BFGS: 764 16:42:59 -1801.108573 21.110986 BFGS: 765 16:42:59 -1802.226991 21.090540 BFGS: 766 16:43:00 -1803.342018 21.074284 BFGS: 767 16:43:00 -1804.453067 21.048521 BFGS: 768 16:43:00 -1805.561505 21.024228 BFGS: 769 16:43:00 -1806.666191 20.998803 BFGS: 770 16:43:01 -1807.766730 20.972409 BFGS: 771 16:43:01 -1808.863080 20.944184 BFGS: 772 16:43:01 -1809.955322 20.916286 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19.971037 BFGS: 797 16:43:10 -1835.442640 19.908599 BFGS: 798 16:43:11 -1836.377827 19.860710 BFGS: 799 16:43:11 -1837.304164 19.797060 BFGS: 800 16:43:11 -1838.224553 19.746329 BFGS: 801 16:43:12 -1839.136238 19.681595 BFGS: 802 16:43:12 -1840.041760 19.632526 BFGS: 803 16:43:12 -1840.939519 19.585211 BFGS: 804 16:43:13 -1841.830658 19.534592 BFGS: 805 16:43:13 -1842.713747 19.485895 BFGS: 806 16:43:13 -1843.590327 19.425779 BFGS: 807 16:43:14 -1844.459193 19.359779 BFGS: 808 16:43:14 -1845.321308 19.298324 BFGS: 809 16:43:14 -1846.176652 19.242236 BFGS: 810 16:43:15 -1847.025449 19.202729 BFGS: 811 16:43:15 -1847.865341 19.132143 BFGS: 812 16:43:15 -1848.698975 19.075411 BFGS: 813 16:43:16 -1849.524999 19.005636 BFGS: 814 16:43:16 -1850.344366 18.943951 BFGS: 815 16:43:16 -1851.156239 18.871545 BFGS: 816 16:43:17 -1851.961535 18.811698 BFGS: 817 16:43:17 -1852.758732 18.735627 BFGS: 818 16:43:17 -1853.549585 18.663887 BFGS: 819 16:43:17 -1854.333274 18.589233 BFGS: 820 16:43:18 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17.981512 BFGS: 1685 16:47:42 -2504.205668 18.514589 BFGS: 1686 16:47:42 -2504.376637 19.056117 BFGS: 1687 16:47:42 -2504.543097 19.594737 BFGS: 1688 16:47:42 -2504.707590 20.142418 BFGS: 1689 16:47:43 -2504.870634 20.691068 BFGS: 1690 16:47:43 -2505.031959 21.244853 BFGS: 1691 16:47:44 -2505.192348 21.801998 BFGS: 1692 16:47:44 -2505.352832 22.375870 BFGS: 1693 16:47:44 -2505.511814 22.950838 BFGS: 1694 16:47:45 -2505.670238 23.542845 BFGS: 1695 16:47:45 -2505.826039 24.138475 BFGS: 1696 16:47:45 -2505.982386 24.782648 BFGS: 1697 16:47:45 -2506.130289 25.413106 BFGS: 1698 16:47:45 -2506.280068 26.180739 BFGS: 1699 16:47:46 -2506.400806 26.852987 BFGS: 1700 16:47:46 -2506.503137 28.128850 BFGS: 1701 16:47:46 -2506.558943 28.240973 BFGS: 1702 16:47:46 -2506.621076 28.356028 BFGS: 1703 16:47:47 -2506.696310 28.656368 BFGS: 1704 16:47:47 -2506.760562 29.071403 BFGS: 1705 16:47:47 -2506.798880 29.333442 BFGS: 1706 16:47:48 -2506.823448 29.461163 BFGS: 1707 16:47:48 -2506.831755 29.435410 BFGS: 1708 16:47:49 -2506.835896 29.380717 BFGS: 1709 16:47:49 -2506.837526 29.341909 BFGS: 1710 16:47:50 -2506.838133 29.300526 BFGS: 1711 16:47:50 -2506.838216 29.294529 BFGS: 1712 16:47:50 -2506.838894 29.245423 BFGS: 1713 16:47:51 -2506.839576 29.211698 BFGS: 1714 16:47:51 -2506.841913 29.133626 BFGS: 1715 16:47:52 -2506.846974 29.025674 BFGS: 1716 16:47:52 -2506.860714 28.837139 BFGS: 1717 16:47:53 -2506.895644 28.526774 BFGS: 1718 16:47:53 -2506.987683 27.983776 BFGS: 1719 16:47:54 -2507.227583 27.008774 BFGS: 1720 16:47:54 -2507.852878 25.160390 BFGS: 1721 16:47:54 -2509.442050 21.482559 BFGS: 1722 16:47:55 -2512.700364 15.486396 BFGS: 1723 16:47:55 -2515.139471 12.649826 BFGS: 1724 16:47:56 -2517.243282 11.046991 BFGS: 1725 16:47:56 -2519.275168 9.996938 BFGS: 1726 16:47:56 -2521.133555 9.158249 BFGS: 1727 16:47:57 -2523.082305 8.561647 BFGS: 1728 16:47:57 -2524.701458 7.886988 BFGS: 1729 16:47:58 -2526.701075 7.540368 BFGS: 1730 16:47:58 -2528.047891 6.946543 BFGS: 1731 16:47:59 -2529.754788 6.395668 BFGS: 1732 16:47:59 -2531.034639 5.904095 BFGS: 1733 16:48:00 -2532.376685 5.343812 BFGS: 1734 16:48:00 -2533.513062 4.815568 BFGS: 1735 16:48:01 -2534.581987 4.249924 BFGS: 1736 16:48:01 -2535.501670 3.688800 BFGS: 1737 16:48:01 -2536.330029 3.085907 BFGS: 1738 16:48:02 -2537.008211 2.481599 BFGS: 1739 16:48:02 -2537.559734 1.845864 BFGS: 1740 16:48:02 -2537.949088 1.218414 BFGS: 1741 16:48:02 -2538.184545 1.105848 BFGS: 1742 16:48:03 -2538.238699 1.183775 BFGS: 1743 16:48:03 -2538.238801 1.178269 BFGS: 1744 16:48:04 -2538.238896 1.179834 BFGS: 1745 16:48:04 -2538.238924 1.181053 BFGS: 1746 16:48:05 -2538.238981 1.183688 BFGS: 1747 16:48:05 -2538.239033 1.186079 BFGS: 1748 16:48:06 -2538.239261 1.192010 BFGS: 1749 16:48:06 -2538.239759 1.201591 BFGS: 1750 16:48:07 -2538.241145 1.216042 BFGS: 1751 16:48:07 -2538.244650 1.238847 BFGS: 1752 16:48:08 -2538.253741 1.265650 BFGS: 1753 16:48:08 -2538.276418 1.290549 BFGS: 1754 16:48:09 -2538.329381 1.266599 BFGS: 1755 16:48:09 -2538.432517 1.113307 BFGS: 1756 16:48:10 -2538.578318 1.044962 BFGS: 1757 16:48:10 -2538.686020 0.578010 BFGS: 1758 16:48:10 -2538.721418 0.117966 BFGS: 1759 16:48:11 -2538.725167 0.016526 BFGS: 1760 16:48:11 -2538.725295 0.004721 BFGS: 1761 16:48:12 -2538.725296 0.001170 BFGS: 1762 16:48:12 -2538.725296 0.000364 BFGS: 1763 16:48:12 -2538.725296 0.000052 BFGS: 1764 16:48:13 -2538.725296 0.000015 BFGS: 1765 16:48:13 -2538.725296 0.000006 BFGS: 1766 16:48:13 -2538.725296 0.000002 BFGS: 1767 16:48:14 -2538.725296 0.000001 BFGS: 1768 16:48:14 -2538.725296 0.000000 BFGS: 1769 16:48:15 -2538.725296 0.000000 BFGS: 1770 16:48:15 -2538.725296 0.000000 BFGS: 1771 16:48:15 -2538.725296 0.000000 BFGS: 1772 16:48:16 -2538.725296 0.000000 Minimization converged after 1772 steps. Maximum force component: 6.874822342611519e-09 eV/Angstrom Maximum stress component: 1.5757532743583977e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.91778246e-02 2.50000000e-01 1.25000000e-01] [4.30822175e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.69177825e-01 3.75000000e-01] [7.50000000e-01 9.30822175e-01 8.75000000e-01] [9.30822175e-01 2.50000000e-01 1.25000000e-01] [5.69177825e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 9.30822175e-01 8.75000000e-01] [2.50000000e-01 5.69177825e-01 3.75000000e-01] [5.69177825e-01 7.50000000e-01 6.25000000e-01] [9.30822175e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 6.91778246e-02 8.75000000e-01] [2.50000000e-01 4.30822175e-01 3.75000000e-01] [4.30822175e-01 7.50000000e-01 6.25000000e-01] [6.91778246e-02 7.50000000e-01 1.25000000e-01] [7.50000000e-01 4.30822175e-01 3.75000000e-01] [7.50000000e-01 6.91778246e-02 8.75000000e-01] [3.79505041e-01 3.79505041e-01 0.00000000e+00] [1.20494959e-01 1.20494959e-01 5.00000000e-01] [6.20494959e-01 8.79505041e-01 2.50000000e-01] [8.79505041e-01 6.20494959e-01 7.50000000e-01] [1.20494959e-01 3.79505041e-01 7.50000000e-01] [3.79505041e-01 1.20494959e-01 2.50000000e-01] [8.79505041e-01 8.79505041e-01 5.00000000e-01] [6.20494959e-01 6.20494959e-01 0.00000000e+00] [6.20494959e-01 1.20494959e-01 2.50000000e-01] [8.79505041e-01 3.79505041e-01 7.50000000e-01] [3.79505041e-01 6.20494959e-01 6.96520446e-32] [1.20494959e-01 8.79505041e-01 5.00000000e-01] [8.79505041e-01 1.20494959e-01 5.00000000e-01] [6.20494959e-01 3.79505041e-01 4.56462740e-32] [1.20494959e-01 6.20494959e-01 7.50000000e-01] [3.79505041e-01 8.79505041e-01 2.50000000e-01] [0.00000000e+00 8.65895051e-01 3.47593002e-01] [5.00000000e-01 6.34104949e-01 8.47593002e-01] [1.34104949e-01 5.00000000e-01 5.97593002e-01] [3.65895051e-01 0.00000000e+00 9.75930016e-02] [5.00000000e-01 8.65895051e-01 4.02406998e-01] [0.00000000e+00 6.34104949e-01 9.02406998e-01] [3.65895051e-01 5.00000000e-01 1.52406998e-01] [1.34104949e-01 9.34214119e-31 6.52406998e-01] [8.65895051e-01 0.00000000e+00 6.52406998e-01] [6.34104949e-01 5.00000000e-01 1.52406998e-01] [6.34104949e-01 0.00000000e+00 9.75930016e-02] [8.65895051e-01 5.00000000e-01 5.97593002e-01] [5.00000000e-01 3.65895051e-01 8.47593002e-01] [0.00000000e+00 1.34104949e-01 3.47593002e-01] [0.00000000e+00 3.65895051e-01 9.02406998e-01] [5.00000000e-01 1.34104949e-01 4.02406998e-01] [3.31306054e-32 4.28769531e-01 6.46242712e-01] [5.00000000e-01 7.12304688e-02 1.46242712e-01] [5.71230469e-01 5.00000000e-01 8.96242712e-01] [9.28769531e-01 0.00000000e+00 3.96242712e-01] [5.00000000e-01 4.28769531e-01 1.03757288e-01] [0.00000000e+00 7.12304688e-02 6.03757288e-01] [9.28769531e-01 5.00000000e-01 8.53757288e-01] [5.71230469e-01 0.00000000e+00 3.53757288e-01] [4.28769531e-01 0.00000000e+00 3.53757288e-01] [7.12304688e-02 5.00000000e-01 8.53757288e-01] [7.12304688e-02 0.00000000e+00 3.96242712e-01] [4.28769531e-01 5.00000000e-01 8.96242712e-01] [5.00000000e-01 9.28769531e-01 1.46242712e-01] [9.10167577e-31 5.71230469e-01 6.46242712e-01] [0.00000000e+00 9.28769531e-01 6.03757288e-01] [5.00000000e-01 5.71230469e-01 1.03757288e-01] [3.06652250e-01 1.14975726e-01 5.60574544e-01] [1.93347750e-01 3.85024274e-01 6.05745438e-02] [8.85024274e-01 8.06652250e-01 8.10574544e-01] [6.14975726e-01 6.93347750e-01 3.10574544e-01] [1.93347750e-01 1.14975726e-01 1.89425456e-01] [3.06652250e-01 3.85024274e-01 6.89425456e-01] [6.14975726e-01 8.06652250e-01 9.39425456e-01] [8.85024274e-01 6.93347750e-01 4.39425456e-01] [6.93347750e-01 3.85024274e-01 6.89425456e-01] [8.06652250e-01 1.14975726e-01 1.89425456e-01] [1.14975726e-01 6.93347750e-01 4.39425456e-01] [3.85024274e-01 8.06652250e-01 9.39425456e-01] [8.06652250e-01 3.85024274e-01 6.05745438e-02] [6.93347750e-01 1.14975726e-01 5.60574544e-01] [3.85024274e-01 6.93347750e-01 3.10574544e-01] [1.14975726e-01 8.06652250e-01 8.10574544e-01] [8.06652250e-01 6.14975726e-01 6.05745438e-02] [6.93347750e-01 8.85024274e-01 5.60574544e-01] [3.85024274e-01 3.06652250e-01 3.10574544e-01] [1.14975726e-01 1.93347750e-01 8.10574544e-01] [6.93347750e-01 6.14975726e-01 6.89425456e-01] [8.06652250e-01 8.85024274e-01 1.89425456e-01] [1.14975726e-01 3.06652250e-01 4.39425456e-01] [3.85024274e-01 1.93347750e-01 9.39425456e-01] [1.93347750e-01 8.85024274e-01 1.89425456e-01] [3.06652250e-01 6.14975726e-01 6.89425456e-01] [6.14975726e-01 1.93347750e-01 9.39425456e-01] [8.85024274e-01 3.06652250e-01 4.39425456e-01] [3.06652250e-01 8.85024274e-01 5.60574544e-01] [1.93347750e-01 6.14975726e-01 6.05745438e-02] [8.85024274e-01 1.93347750e-01 8.10574544e-01] [6.14975726e-01 3.06652250e-01 3.10574544e-01]] cellpar = Cell([[8.839930199831512, -1.4524450125153009e-36, 7.383909276075304e-38], [-5.983621707621784e-36, 8.83993019983151, 4.651558460277714e-19], [-6.060021923698206e-38, 1.7983058205156997e-17, 4.977131567112945]]) forces = [[-1.92282264e-09 3.15929436e-46 -1.60611539e-47] [ 1.92282264e-09 -3.15929436e-46 1.60611539e-47] [ 8.36817041e-29 -1.92282264e-09 -1.01178649e-28] [-2.78939014e-29 1.92282264e-09 8.54735908e-29] [ 1.92282264e-09 -1.39469507e-29 1.53272674e-47] [-1.92282264e-09 -1.39469507e-29 -1.67950404e-47] [-5.57878027e-29 1.92282264e-09 9.72523844e-29] [ 1.30153101e-45 -1.92282264e-09 -1.01178649e-28] [-1.92282264e-09 3.15929436e-46 -1.60611539e-47] [ 1.92282264e-09 -3.15929436e-46 1.60611539e-47] [ 2.78939014e-29 -1.92282264e-09 -9.13629876e-29] [-5.57878027e-29 1.92282264e-09 1.01178649e-28] [ 1.92282264e-09 -2.78939014e-29 1.57050581e-29] [-1.92282264e-09 -2.78939014e-29 -1.57050581e-29] [-2.78939014e-29 1.92282264e-09 9.33261198e-29] [ 5.57878027e-29 -1.92282264e-09 -1.01178649e-28] [-2.50124830e-09 -2.50124830e-09 -8.45001491e-29] [ 2.50124830e-09 2.50124830e-09 1.30633757e-28] [ 2.50124830e-09 -2.50124830e-09 -1.31615323e-28] [-2.50124830e-09 2.50124830e-09 1.00205207e-28] [ 2.50124830e-09 -2.50124830e-09 -1.31615323e-28] [-2.50124830e-09 2.50124830e-09 3.73849750e-29] [-2.50124830e-09 -2.50124830e-09 -1.15910265e-28] [ 2.50124830e-09 2.50124830e-09 1.00205207e-28] [ 2.50124830e-09 2.50124830e-09 3.73849750e-29] [-2.50124830e-09 -2.50124830e-09 -1.00205207e-28] [-2.50124830e-09 2.50124830e-09 1.63025439e-28] [ 2.50124830e-09 -2.50124830e-09 -1.15910265e-28] [-2.50124830e-09 2.50124830e-09 9.62789427e-29] [ 2.50124830e-09 -2.50124830e-09 -1.31615323e-28] [ 2.50124830e-09 2.50124830e-09 1.63025439e-28] [-2.50124830e-09 -2.50124830e-09 -2.25845672e-28] [-5.57878027e-29 -2.91853173e-09 -1.31498526e-09] [-6.97347534e-30 2.91853173e-09 -1.31498526e-09] [ 2.91853173e-09 -4.66754020e-27 -1.31498526e-09] [-2.91853173e-09 -4.77911581e-27 -1.31498526e-09] [-6.97347534e-30 -2.91853173e-09 1.31498526e-09] [ 6.97347534e-29 2.91853173e-09 1.31498526e-09] [-2.91853173e-09 4.58385850e-27 1.31498526e-09] [ 2.91853173e-09 4.83490361e-27 1.31498526e-09] [-2.91853173e-09 4.54201765e-27 1.31498526e-09] [ 2.91853173e-09 4.75122191e-27 1.31498526e-09] [ 2.91853173e-09 -4.69543410e-27 -1.31498526e-09] [-2.91853173e-09 -4.86279751e-27 -1.31498526e-09] [-2.78939014e-29 -2.91853173e-09 -1.31498526e-09] [ 2.78939014e-29 2.91853173e-09 -1.31498526e-09] [-1.39469507e-29 -2.91853173e-09 1.31498526e-09] [ 7.67082287e-29 2.91853173e-09 1.31498526e-09] [ 5.57878027e-29 -6.87482234e-09 -4.44633973e-10] [ 1.67363408e-28 6.87482234e-09 -4.44633973e-10] [ 6.87482234e-09 -1.38337225e-27 -4.44633973e-10] [-6.87482234e-09 -1.43916005e-27 -4.44633973e-10] [-5.57878027e-29 -6.87482234e-09 4.44633973e-10] [-1.67363408e-28 6.87482234e-09 4.44633973e-10] [-6.87482234e-09 1.60652346e-27 4.44633973e-10] [ 6.87482234e-09 1.49494785e-27 4.44633973e-10] [-6.87482234e-09 1.43916005e-27 4.44633973e-10] [ 6.87482234e-09 1.60652346e-27 4.44633973e-10] [ 6.87482234e-09 -1.49494785e-27 -4.44633973e-10] [-6.87482234e-09 -1.82967467e-27 -4.44633973e-10] [ 1.67363408e-28 -6.87482234e-09 -4.44633973e-10] [ 1.11575605e-28 6.87482234e-09 -4.44633973e-10] [ 5.57878027e-29 -6.87482234e-09 4.44633973e-10] [-3.06832915e-28 6.87482234e-09 4.44633973e-10] [-1.93242991e-10 2.36532356e-10 6.46709561e-11] [ 1.93242991e-10 -2.36532356e-10 6.46709561e-11] [-2.36532356e-10 -1.93242991e-10 6.46709561e-11] [ 2.36532356e-10 1.93242991e-10 6.46709561e-11] [ 1.93242991e-10 2.36532356e-10 -6.46709561e-11] [-1.93242991e-10 -2.36532356e-10 -6.46709561e-11] [ 2.36532356e-10 -1.93242991e-10 -6.46709561e-11] [-2.36532356e-10 1.93242991e-10 -6.46709561e-11] [ 1.93242991e-10 -2.36532356e-10 -6.46709561e-11] [-1.93242991e-10 2.36532356e-10 -6.46709561e-11] [ 2.36532356e-10 1.93242991e-10 -6.46709561e-11] [-2.36532356e-10 -1.93242991e-10 -6.46709561e-11] [-1.93242991e-10 -2.36532356e-10 6.46709561e-11] [ 1.93242991e-10 2.36532356e-10 6.46709561e-11] [-2.36532356e-10 1.93242991e-10 6.46709561e-11] [ 2.36532356e-10 -1.93242991e-10 6.46709561e-11] [-1.93242991e-10 2.36532356e-10 6.46709561e-11] [ 1.93242991e-10 -2.36532356e-10 6.46709561e-11] [-2.36532356e-10 -1.93242991e-10 6.46709561e-11] [ 2.36532356e-10 1.93242991e-10 6.46709561e-11] [ 1.93242991e-10 2.36532356e-10 -6.46709561e-11] [-1.93242991e-10 -2.36532356e-10 -6.46709561e-11] [ 2.36532356e-10 -1.93242991e-10 -6.46709561e-11] [-2.36532356e-10 1.93242991e-10 -6.46709561e-11] [ 1.93242991e-10 -2.36532356e-10 -6.46709561e-11] [-1.93242991e-10 2.36532356e-10 -6.46709561e-11] [ 2.36532356e-10 1.93242991e-10 -6.46709561e-11] [-2.36532356e-10 -1.93242991e-10 -6.46709561e-11] [-1.93242991e-10 -2.36532356e-10 6.46709561e-11] [ 1.93242991e-10 2.36532356e-10 6.46709561e-11] [-2.36532356e-10 1.93242991e-10 6.46709561e-11] [ 2.36532356e-10 -1.93242991e-10 6.46709561e-11]] stress = [-1.43029936e-10 -1.43029936e-10 1.57575327e-10 3.64666444e-28 -2.39479718e-48 1.93122044e-62] energy per atom = -26.44505517109793 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 16:48:23 -433.198572 23.531630 BFGS: 1 16:48:24 -483.829546 19.205672 BFGS: 2 16:48:24 -520.277042 18.707475 BFGS: 3 16:48:24 -553.841896 13.649007 BFGS: 4 16:48:25 -577.235249 11.102435 BFGS: 5 16:48:25 -596.611003 9.365595 BFGS: 6 16:48:26 -611.583730 7.534271 BFGS: 7 16:48:26 -622.215975 4.713970 BFGS: 8 16:48:27 -631.962588 5.110705 BFGS: 9 16:48:27 -637.297523 3.010757 BFGS: 10 16:48:27 -640.358354 3.566221 BFGS: 11 16:48:27 -642.117415 4.213708 BFGS: 12 16:48:28 -643.568960 4.649369 BFGS: 13 16:48:28 -644.951569 4.973549 BFGS: 14 16:48:28 -646.321032 5.233431 BFGS: 15 16:48:28 -647.689821 5.444328 BFGS: 16 16:48:28 -649.059683 5.619963 BFGS: 17 16:48:28 -650.429003 5.766314 BFGS: 18 16:48:28 -651.795413 5.886896 BFGS: 19 16:48:28 -653.156614 5.983964 BFGS: 20 16:48:29 -654.510773 6.059196 BFGS: 21 16:48:29 -655.856811 6.114117 BFGS: 22 16:48:29 -657.194616 6.150344 BFGS: 23 16:48:29 -658.525192 6.169709 BFGS: 24 16:48:29 -659.850665 6.174271 BFGS: 25 16:48:30 -661.174173 6.166244 BFGS: 26 16:48:30 -662.499614 6.147864 BFGS: 27 16:48:30 -663.831315 6.121239 BFGS: 28 16:48:30 -665.173644 6.088207 BFGS: 29 16:48:31 -666.530581 6.050218 BFGS: 30 16:48:31 -667.905232 6.008257 BFGS: 31 16:48:31 -669.299179 5.962780 BFGS: 32 16:48:31 -670.711508 5.913653 BFGS: 33 16:48:31 -672.136987 5.860024 BFGS: 34 16:48:32 -673.561152 5.799881 BFGS: 35 16:48:32 -674.986720 5.733575 BFGS: 36 16:48:32 -676.420616 5.660742 BFGS: 37 16:48:32 -677.844075 5.582442 BFGS: 38 16:48:32 -679.272761 5.653809 BFGS: 39 16:48:32 -680.724321 5.779682 BFGS: 40 16:48:32 -682.182586 5.909610 BFGS: 41 16:48:33 -683.647735 6.044482 BFGS: 42 16:48:33 -685.119979 6.184435 BFGS: 43 16:48:33 -686.600072 6.333565 BFGS: 44 16:48:33 -688.087965 6.483073 BFGS: 45 16:48:33 -689.583621 6.637683 BFGS: 46 16:48:33 -691.087648 6.797034 BFGS: 47 16:48:33 -692.599359 6.962133 BFGS: 48 16:48:34 -694.118681 7.130656 BFGS: 49 16:48:34 -695.646045 7.303125 BFGS: 50 16:48:34 -697.181763 7.479474 BFGS: 51 16:48:34 -698.726192 7.659498 BFGS: 52 16:48:35 -700.279712 8.083910 BFGS: 53 16:48:35 -701.842652 8.737334 BFGS: 54 16:48:35 -703.418425 9.439436 BFGS: 55 16:48:35 -705.001551 10.195693 BFGS: 56 16:48:35 -706.589472 11.004876 BFGS: 57 16:48:35 -708.181255 11.871253 BFGS: 58 16:48:35 -709.775079 12.795812 BFGS: 59 16:48:35 -711.369885 13.783436 BFGS: 60 16:48:36 -712.964170 14.835943 BFGS: 61 16:48:36 -714.556218 15.955678 BFGS: 62 16:48:36 -716.144002 17.144634 BFGS: 63 16:48:36 -717.725035 18.404294 BFGS: 64 16:48:36 -719.296673 19.731900 BFGS: 65 16:48:36 -720.852945 21.133294 BFGS: 66 16:48:36 -722.397653 22.604467 BFGS: 67 16:48:36 -723.919426 24.140049 BFGS: 68 16:48:36 -725.412531 25.729212 BFGS: 69 16:48:37 -726.871159 27.357358 BFGS: 70 16:48:37 -728.287721 29.024602 BFGS: 71 16:48:37 -729.658178 30.681179 BFGS: 72 16:48:37 -730.977457 32.324545 BFGS: 73 16:48:37 -732.242929 33.924081 BFGS: 74 16:48:37 -733.453724 35.460601 BFGS: 75 16:48:37 -734.611125 36.914374 BFGS: 76 16:48:37 -735.718062 38.273184 BFGS: 77 16:48:37 -736.778629 39.530045 BFGS: 78 16:48:38 -737.797487 40.684475 BFGS: 79 16:48:38 -738.778970 41.749312 BFGS: 80 16:48:38 -739.729092 42.708428 BFGS: 81 16:48:38 -740.651605 43.595655 BFGS: 82 16:48:38 -741.551067 44.403255 BFGS: 83 16:48:38 -742.431068 45.153891 BFGS: 84 16:48:38 -743.295613 45.845500 BFGS: 85 16:48:38 -744.147945 46.494956 BFGS: 86 16:48:39 -744.991531 47.101447 BFGS: 87 16:48:39 -745.829178 47.678111 BFGS: 88 16:48:39 -746.663844 48.223997 BFGS: 89 16:48:39 -747.498188 48.749855 BFGS: 90 16:48:39 -748.333569 49.278824 BFGS: 91 16:48:39 -749.174044 49.748679 BFGS: 92 16:48:39 -750.018264 50.246792 BFGS: 93 16:48:39 -750.869163 50.705027 BFGS: 94 16:48:39 -751.723613 51.174863 BFGS: 95 16:48:40 -752.600228 51.577976 BFGS: 96 16:48:40 -753.509110 52.051438 BFGS: 97 16:48:40 -754.464537 52.403042 BFGS: 98 16:48:40 -755.468169 52.995240 BFGS: 99 16:48:40 -756.624395 52.562613 BFGS: 100 16:48:40 -757.763374 52.578863 BFGS: 101 16:48:40 -759.042812 53.108372 BFGS: 102 16:48:41 -760.479284 53.531219 BFGS: 103 16:48:41 -762.141906 54.037220 BFGS: 104 16:48:41 -764.064279 54.490173 BFGS: 105 16:48:41 -766.335055 55.000003 BFGS: 106 16:48:41 -768.993353 55.435774 BFGS: 107 16:48:41 -772.150626 55.897947 BFGS: 108 16:48:41 -775.836540 56.227691 BFGS: 109 16:48:41 -780.205900 56.549333 BFGS: 110 16:48:41 -785.259071 56.633174 BFGS: 111 16:48:41 -790.701933 56.711208 BFGS: 112 16:48:42 -796.187876 56.420402 BFGS: 113 16:48:42 -801.676416 56.491989 BFGS: 114 16:48:42 -807.256638 55.366786 BFGS: 115 16:48:42 -812.694430 53.736171 BFGS: 116 16:48:42 -815.497685 53.191376 BFGS: 117 16:48:42 -817.981053 52.679778 BFGS: 118 16:48:42 -820.262057 52.235113 BFGS: 119 16:48:42 -822.443136 51.817913 BFGS: 120 16:48:42 -824.568180 51.415611 BFGS: 121 16:48:43 -826.664337 51.020117 BFGS: 122 16:48:43 -828.749797 50.626474 BFGS: 123 16:48:43 -830.838945 50.230968 BFGS: 124 16:48:43 -832.944808 49.830436 BFGS: 125 16:48:43 -835.080619 49.421810 BFGS: 126 16:48:43 -837.261042 49.001809 BFGS: 127 16:48:43 -839.503419 48.566643 BFGS: 128 16:48:43 -841.829249 48.111690 BFGS: 129 16:48:44 -844.266095 47.631109 BFGS: 130 16:48:44 -846.849957 47.117401 BFGS: 131 16:48:44 -849.628021 46.561394 BFGS: 132 16:48:44 -852.661321 45.951548 BFGS: 133 16:48:44 -856.019168 45.276179 BFGS: 134 16:48:44 -859.760406 44.533985 BFGS: 135 16:48:44 -863.897154 43.743878 BFGS: 136 16:48:44 -868.330796 42.966380 BFGS: 137 16:48:45 -872.850245 42.292900 BFGS: 138 16:48:45 -877.207300 41.801637 BFGS: 139 16:48:45 -881.258424 41.538871 BFGS: 140 16:48:45 -885.000923 41.480315 BFGS: 141 16:48:45 -888.431491 41.621049 BFGS: 142 16:48:45 -891.627227 41.912260 BFGS: 143 16:48:45 -894.596492 42.343287 BFGS: 144 16:48:45 -897.398685 42.871797 BFGS: 145 16:48:45 -900.028919 43.490894 BFGS: 146 16:48:46 -902.546759 44.163605 BFGS: 147 16:48:46 -904.916674 44.878560 BFGS: 148 16:48:46 -907.185830 45.627801 BFGS: 149 16:48:46 -909.373891 46.393880 BFGS: 150 16:48:46 -911.484206 47.171744 BFGS: 151 16:48:46 -913.544493 47.952861 BFGS: 152 16:48:46 -915.564663 48.740061 BFGS: 153 16:48:46 -917.580536 49.533033 BFGS: 154 16:48:47 -919.612440 50.339769 BFGS: 155 16:48:47 -921.707174 51.153461 BFGS: 156 16:48:47 -923.871467 51.945950 BFGS: 157 16:48:47 -926.080584 52.615112 BFGS: 158 16:48:47 -928.253928 53.134578 BFGS: 159 16:48:47 -930.438930 53.446021 BFGS: 160 16:48:48 -932.678239 53.729824 BFGS: 161 16:48:48 -934.925840 53.571454 BFGS: 162 16:48:48 -937.286631 53.962371 BFGS: 163 16:48:48 -939.675263 53.599917 BFGS: 164 16:48:48 -942.560942 53.497330 BFGS: 165 16:48:48 -945.576233 53.087478 BFGS: 166 16:48:49 -948.741232 52.688026 BFGS: 167 16:48:49 -951.975919 52.219978 BFGS: 168 16:48:49 -955.312321 51.735512 BFGS: 169 16:48:49 -958.734998 51.217084 BFGS: 170 16:48:49 -962.248864 50.679287 BFGS: 171 16:48:49 -965.852893 50.117673 BFGS: 172 16:48:49 -969.544852 49.536709 BFGS: 173 16:48:50 -973.322415 48.938005 BFGS: 174 16:48:50 -977.181929 48.323439 BFGS: 175 16:48:50 -981.117247 47.694915 BFGS: 176 16:48:50 -985.120181 47.054919 BFGS: 177 16:48:50 -989.181229 46.405653 BFGS: 178 16:48:50 -993.289602 45.749353 BFGS: 179 16:48:51 -997.433858 45.087996 BFGS: 180 16:48:51 -1001.602274 44.423358 BFGS: 181 16:48:51 -1005.783399 43.756916 BFGS: 182 16:48:51 -1009.966471 43.089870 BFGS: 183 16:48:51 -1014.141789 42.423135 BFGS: 184 16:48:51 -1018.300929 41.757387 BFGS: 185 16:48:52 -1022.436839 41.093103 BFGS: 186 16:48:52 -1026.543793 40.430626 BFGS: 187 16:48:52 -1030.617264 39.770212 BFGS: 188 16:48:52 -1034.653734 39.112083 BFGS: 189 16:48:52 -1038.648641 38.455478 BFGS: 190 16:48:52 -1042.600496 37.803106 BFGS: 191 16:48:53 -1046.509033 37.153389 BFGS: 192 16:48:53 -1050.372349 36.507242 BFGS: 193 16:48:53 -1054.189482 35.864479 BFGS: 194 16:48:53 -1057.958759 35.225609 BFGS: 195 16:48:53 -1061.678831 34.590758 BFGS: 196 16:48:53 -1065.347915 33.960281 BFGS: 197 16:48:53 -1068.964225 33.334369 BFGS: 198 16:48:54 -1072.525651 32.713295 BFGS: 199 16:48:54 -1076.029959 32.097247 BFGS: 200 16:48:54 -1079.474666 31.486449 BFGS: 201 16:48:54 -1082.857165 30.881086 BFGS: 202 16:48:54 -1086.174680 30.281372 BFGS: 203 16:48:54 -1089.424350 29.687524 BFGS: 204 16:48:54 -1092.603232 29.099806 BFGS: 205 16:48:55 -1095.708353 28.518528 BFGS: 206 16:48:55 -1098.736723 27.944085 BFGS: 207 16:48:55 -1101.685386 27.376965 BFGS: 208 16:48:55 -1104.551462 26.817783 BFGS: 209 16:48:55 -1107.334616 26.270859 BFGS: 210 16:48:55 -1110.029030 25.730200 BFGS: 211 16:48:56 -1112.632835 25.200246 BFGS: 212 16:48:56 -1115.145730 24.685425 BFGS: 213 16:48:56 -1117.563835 24.179986 BFGS: 214 16:48:56 -1119.882025 23.692736 BFGS: 215 16:48:56 -1122.104391 23.217817 BFGS: 216 16:48:56 -1124.225280 22.764995 BFGS: 217 16:48:56 -1126.249112 22.327555 BFGS: 218 16:48:56 -1128.171111 21.916753 BFGS: 219 16:48:57 -1129.997192 21.523399 BFGS: 220 16:48:57 -1131.722198 21.162039 BFGS: 221 16:48:57 -1133.355053 20.817738 BFGS: 222 16:48:57 -1134.891085 20.511273 BFGS: 223 16:48:57 -1136.342283 20.217822 BFGS: 224 16:48:57 -1137.701629 19.969949 BFGS: 225 16:48:57 -1138.986515 19.724670 BFGS: 226 16:48:57 -1140.184860 19.537376 BFGS: 227 16:48:58 -1141.322817 19.332546 BFGS: 228 16:48:58 -1142.378876 19.204350 BFGS: 229 16:48:58 -1143.390279 19.034100 BFGS: 230 16:48:58 -1144.326509 18.949480 BFGS: 231 16:48:58 -1145.226397 18.822131 BFGS: 232 16:48:58 -1146.065728 18.756430 BFGS: 233 16:48:58 -1146.871470 18.668959 BFGS: 234 16:48:58 -1147.633243 18.613029 BFGS: 235 16:48:59 -1148.366072 18.548305 BFGS: 236 16:48:59 -1149.066547 18.497608 BFGS: 237 16:48:59 -1149.743203 18.441967 BFGS: 238 16:48:59 -1150.395332 18.391109 BFGS: 239 16:48:59 -1151.028133 18.335445 BFGS: 240 16:48:59 -1151.641788 18.279368 BFGS: 241 16:48:59 -1152.239595 18.217645 BFGS: 242 16:49:00 -1152.821902 18.152488 BFGS: 243 16:49:00 -1153.390820 18.080901 BFGS: 244 16:49:00 -1153.946611 18.004209 BFGS: 245 16:49:00 -1154.490608 17.920678 BFGS: 246 16:49:00 -1155.022925 17.831296 BFGS: 247 16:49:00 -1155.544381 17.735102 BFGS: 248 16:49:00 -1156.054959 17.632968 BFGS: 249 16:49:00 -1156.555141 17.524431 BFGS: 250 16:49:00 -1157.044827 17.410337 BFGS: 251 16:49:01 -1157.524292 17.290553 BFGS: 252 16:49:01 -1157.993396 17.165923 BFGS: 253 16:49:01 -1158.452302 17.036527 BFGS: 254 16:49:01 -1158.900873 16.903207 BFGS: 255 16:49:01 -1159.339229 16.766174 BFGS: 256 16:49:01 -1159.767269 16.626253 BFGS: 257 16:49:02 -1160.185116 16.483725 BFGS: 258 16:49:02 -1160.592731 16.339383 BFGS: 259 16:49:02 -1160.990267 16.193530 BFGS: 260 16:49:02 -1161.377763 16.046906 BFGS: 261 16:49:02 -1161.755420 15.899804 BFGS: 262 16:49:02 -1162.123357 15.752898 BFGS: 263 16:49:02 -1162.481830 15.606443 BFGS: 264 16:49:03 -1162.831034 15.461035 BFGS: 265 16:49:03 -1163.171275 15.316873 BFGS: 266 16:49:03 -1163.502813 15.174469 BFGS: 267 16:49:03 -1163.825995 15.033956 BFGS: 268 16:49:03 -1164.141133 14.895760 BFGS: 269 16:49:03 -1164.448634 14.759482 BFGS: 270 16:49:03 -1164.748801 14.626687 BFGS: 271 16:49:03 -1165.042069 14.496293 BFGS: 272 16:49:04 -1165.328735 14.369067 BFGS: 273 16:49:04 -1165.609206 14.244289 BFGS: 274 16:49:04 -1165.883780 14.122963 BFGS: 275 16:49:04 -1166.152854 14.005099 BFGS: 276 16:49:04 -1166.416823 13.890069 BFGS: 277 16:49:04 -1166.675990 13.778206 BFGS: 278 16:49:04 -1166.930694 13.669313 BFGS: 279 16:49:04 -1167.181247 13.564678 BFGS: 280 16:49:05 -1167.427736 13.461529 BFGS: 281 16:49:05 -1167.670634 13.361091 BFGS: 282 16:49:05 -1167.910215 13.263667 BFGS: 283 16:49:05 -1168.146734 13.168939 BFGS: 284 16:49:05 -1168.380439 13.076990 BFGS: 285 16:49:05 -1168.611545 12.987608 BFGS: 286 16:49:05 -1168.840271 12.900804 BFGS: 287 16:49:05 -1169.066795 12.816398 BFGS: 288 16:49:05 -1169.291313 12.734382 BFGS: 289 16:49:06 -1169.513972 12.654589 BFGS: 290 16:49:06 -1169.734944 12.577010 BFGS: 291 16:49:06 -1169.954350 12.501481 BFGS: 292 16:49:06 -1170.172345 12.428005 BFGS: 293 16:49:06 -1170.389027 12.356415 BFGS: 294 16:49:06 -1170.604535 12.286728 BFGS: 295 16:49:06 -1170.818947 12.218777 BFGS: 296 16:49:06 -1171.032393 12.152593 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-2068.115828 19.630362 BFGS: 1600 16:53:09 -2071.682252 20.269954 BFGS: 1601 16:53:10 -2075.406327 20.914801 BFGS: 1602 16:53:10 -2079.107333 21.569966 BFGS: 1603 16:53:10 -2082.554156 22.261454 BFGS: 1604 16:53:11 -2085.583990 22.935655 BFGS: 1605 16:53:11 -2088.499528 23.544685 BFGS: 1606 16:53:11 -2091.410796 24.113854 BFGS: 1607 16:53:11 -2094.352393 24.627552 BFGS: 1608 16:53:11 -2097.334821 25.103640 BFGS: 1609 16:53:12 -2100.333892 25.548774 BFGS: 1610 16:53:12 -2103.330122 25.964012 BFGS: 1611 16:53:12 -2106.297317 26.382459 BFGS: 1612 16:53:12 -2109.253095 26.766522 BFGS: 1613 16:53:13 -2112.167746 27.155629 BFGS: 1614 16:53:13 -2115.071807 27.519913 BFGS: 1615 16:53:13 -2117.938364 27.889334 BFGS: 1616 16:53:14 -2120.798230 28.234331 BFGS: 1617 16:53:14 -2123.641801 28.579873 BFGS: 1618 16:53:14 -2126.475474 28.906970 BFGS: 1619 16:53:15 -2129.284138 29.233214 BFGS: 1620 16:53:15 -2132.096191 29.537222 BFGS: 1621 16:53:15 -2134.907892 29.836318 BFGS: 1622 16:53:15 -2137.716654 30.114349 BFGS: 1623 16:53:16 -2140.539224 30.376198 BFGS: 1624 16:53:16 -2143.380182 30.620956 BFGS: 1625 16:53:16 -2146.216018 30.836909 BFGS: 1626 16:53:17 -2149.087605 31.021487 BFGS: 1627 16:53:17 -2151.985657 31.175920 BFGS: 1628 16:53:17 -2154.910683 31.286808 BFGS: 1629 16:53:18 -2157.830439 31.381303 BFGS: 1630 16:53:18 -2160.791324 31.400254 BFGS: 1631 16:53:18 -2163.764554 31.401450 BFGS: 1632 16:53:18 -2166.754158 31.331233 BFGS: 1633 16:53:19 -2169.755450 31.227024 BFGS: 1634 16:53:19 -2172.753457 31.060506 BFGS: 1635 16:53:19 -2175.768610 30.841669 BFGS: 1636 16:53:20 -2178.794410 30.561000 BFGS: 1637 16:53:20 -2181.825373 30.223404 BFGS: 1638 16:53:20 -2184.860760 29.820683 BFGS: 1639 16:53:21 -2187.896087 29.358067 BFGS: 1640 16:53:21 -2190.914030 28.832090 BFGS: 1641 16:53:21 -2193.938682 28.229912 BFGS: 1642 16:53:21 -2196.952675 27.563277 BFGS: 1643 16:53:22 -2199.926357 26.834466 BFGS: 1644 16:53:22 -2202.911776 26.004163 BFGS: 1645 16:53:22 -2205.878850 25.103271 BFGS: 1646 16:53:23 -2208.836547 24.089110 BFGS: 1647 16:53:23 -2211.759682 22.984851 BFGS: 1648 16:53:23 -2214.642810 21.752417 BFGS: 1649 16:53:23 -2217.454525 20.398525 BFGS: 1650 16:53:24 -2220.050557 18.951077 BFGS: 1651 16:53:24 -2222.393483 17.427406 BFGS: 1652 16:53:24 -2224.463978 17.844090 BFGS: 1653 16:53:24 -2226.235353 18.745142 BFGS: 1654 16:53:25 -2227.671904 19.664948 BFGS: 1655 16:53:25 -2228.723884 20.592266 BFGS: 1656 16:53:25 -2229.283559 21.391614 BFGS: 1657 16:53:26 -2229.484290 21.627091 BFGS: 1658 16:53:26 -2229.693429 22.017585 BFGS: 1659 16:53:26 -2229.906972 22.072519 BFGS: 1660 16:53:26 -2230.437936 22.051510 BFGS: 1661 16:53:27 -2230.601809 22.007968 BFGS: 1662 16:53:27 -2230.713240 21.992811 BFGS: 1663 16:53:27 -2230.783026 21.987698 BFGS: 1664 16:53:28 -2230.822176 21.994512 BFGS: 1665 16:53:28 -2230.844493 21.986620 BFGS: 1666 16:53:28 -2230.868204 21.951375 BFGS: 1667 16:53:28 -2230.887430 21.879580 BFGS: 1668 16:53:29 -2230.901630 21.771137 BFGS: 1669 16:53:29 -2230.909063 21.668992 BFGS: 1670 16:53:29 -2230.914010 21.555341 BFGS: 1671 16:53:30 -2230.917329 21.443303 BFGS: 1672 16:53:30 -2230.919861 21.329349 BFGS: 1673 16:53:30 -2230.921230 21.262945 BFGS: 1674 16:53:30 -2230.921939 21.232478 BFGS: 1675 16:53:31 -2230.922251 21.223655 BFGS: 1676 16:53:31 -2230.922384 21.221373 BFGS: 1677 16:53:31 -2230.922435 21.221822 BFGS: 1678 16:53:31 -2230.922475 21.222458 BFGS: 1679 16:53:32 -2230.922491 21.222914 BFGS: 1680 16:53:32 -2230.922730 21.225075 BFGS: 1681 16:53:32 -2230.923194 21.229447 BFGS: 1682 16:53:33 -2230.924830 21.237811 BFGS: 1683 16:53:33 -2230.928450 21.250296 BFGS: 1684 16:53:33 -2230.939255 21.272170 BFGS: 1685 16:53:34 -2230.965781 21.306794 BFGS: 1686 16:53:34 -2231.038974 21.354055 BFGS: 1687 16:53:34 -2231.215027 21.416007 BFGS: 1688 16:53:35 -2231.535549 21.461078 BFGS: 1689 16:53:35 -2232.061256 21.477974 BFGS: 1690 16:53:35 -2232.845883 21.458553 BFGS: 1691 16:53:35 -2233.936216 21.380924 BFGS: 1692 16:53:36 -2235.410148 21.229953 BFGS: 1693 16:53:36 -2237.361204 20.968584 BFGS: 1694 16:53:36 -2239.956493 20.522287 BFGS: 1695 16:53:37 -2243.562049 19.698160 BFGS: 1696 16:53:37 -2246.268634 18.819495 BFGS: 1697 16:53:37 -2248.074536 18.048612 BFGS: 1698 16:53:38 -2249.422975 17.396779 BFGS: 1699 16:53:38 -2250.477718 16.833729 BFGS: 1700 16:53:38 -2251.308528 16.385681 BFGS: 1701 16:53:38 -2251.909980 16.055840 BFGS: 1702 16:53:39 -2252.383822 15.818128 BFGS: 1703 16:53:39 -2252.769821 15.619952 BFGS: 1704 16:53:39 -2253.102745 15.496013 BFGS: 1705 16:53:40 -2253.385443 15.333813 BFGS: 1706 16:53:40 -2253.641962 15.272598 BFGS: 1707 16:53:40 -2253.857505 15.121799 BFGS: 1708 16:53:40 -2254.061523 15.084741 BFGS: 1709 16:53:41 -2254.230354 14.964618 BFGS: 1710 16:53:41 -2254.387531 14.902191 BFGS: 1711 16:53:41 -2254.522245 14.810921 BFGS: 1712 16:53:42 -2254.640063 14.735284 BFGS: 1713 16:53:42 -2254.737656 14.644182 BFGS: 1714 16:53:42 -2254.815957 14.585581 BFGS: 1715 16:53:42 -2254.873921 14.508016 BFGS: 1716 16:53:43 -2254.907541 14.469943 BFGS: 1717 16:53:43 -2254.922510 14.431576 BFGS: 1718 16:53:43 -2254.928687 14.415710 BFGS: 1719 16:53:44 -2254.931158 14.402696 BFGS: 1720 16:53:44 -2254.931705 14.406258 BFGS: 1721 16:53:44 -2254.934304 14.425660 BFGS: 1722 16:53:44 -2254.936912 14.448822 BFGS: 1723 16:53:45 -2254.945573 14.501077 BFGS: 1724 16:53:45 -2254.963201 14.581691 BFGS: 1725 16:53:45 -2255.008839 14.705485 BFGS: 1726 16:53:46 -2255.120219 14.898236 BFGS: 1727 16:53:46 -2255.404936 15.158691 BFGS: 1728 16:53:46 -2256.124725 15.492254 BFGS: 1729 16:53:47 -2257.064048 15.610731 BFGS: 1730 16:53:47 -2257.996968 15.601286 BFGS: 1731 16:53:47 -2258.953547 15.531780 BFGS: 1732 16:53:48 -2259.933970 15.429356 BFGS: 1733 16:53:48 -2260.933834 15.305979 BFGS: 1734 16:53:48 -2261.949132 15.179078 BFGS: 1735 16:53:49 -2262.970117 15.029177 BFGS: 1736 16:53:49 -2264.004348 14.874960 BFGS: 1737 16:53:49 -2265.045393 14.715570 BFGS: 1738 16:53:50 -2266.090783 14.553009 BFGS: 1739 16:53:50 -2267.138171 14.388385 BFGS: 1740 16:53:50 -2268.185853 14.222892 BFGS: 1741 16:53:50 -2269.232348 14.057486 BFGS: 1742 16:53:51 -2270.278344 13.947105 BFGS: 1743 16:53:51 -2271.282009 13.776682 BFGS: 1744 16:53:51 -2272.309663 13.619350 BFGS: 1745 16:53:51 -2273.338658 13.480382 BFGS: 1746 16:53:52 -2274.356170 13.324137 BFGS: 1747 16:53:52 -2275.378475 13.177489 BFGS: 1748 16:53:52 -2276.398022 13.041921 BFGS: 1749 16:53:52 -2277.416772 12.901206 BFGS: 1750 16:53:53 -2278.430932 12.771768 BFGS: 1751 16:53:53 -2279.433076 12.651104 BFGS: 1752 16:53:53 -2280.438861 12.538283 BFGS: 1753 16:53:54 -2281.444297 12.434451 BFGS: 1754 16:53:54 -2282.450126 12.340449 BFGS: 1755 16:53:54 -2283.457699 12.263576 BFGS: 1756 16:53:55 -2284.464516 12.189026 BFGS: 1757 16:53:55 -2285.479152 12.126772 BFGS: 1758 16:53:55 -2286.519879 12.087787 BFGS: 1759 16:53:56 -2287.610315 12.064370 BFGS: 1760 16:53:56 -2288.762203 12.058745 BFGS: 1761 16:53:56 -2289.983448 12.062243 BFGS: 1762 16:53:57 -2291.287023 12.068230 BFGS: 1763 16:53:57 -2292.671319 12.097248 BFGS: 1764 16:53:57 -2294.142585 12.105077 BFGS: 1765 16:53:57 -2295.711153 12.120329 BFGS: 1766 16:53:58 -2297.383338 12.149699 BFGS: 1767 16:53:58 -2299.161038 12.162608 BFGS: 1768 16:53:58 -2301.063425 12.199724 BFGS: 1769 16:53:59 -2303.082251 12.203874 BFGS: 1770 16:53:59 -2305.247450 12.210740 BFGS: 1771 16:54:00 -2307.564724 12.214731 BFGS: 1772 16:54:00 -2310.044664 12.205901 BFGS: 1773 16:54:00 -2312.713143 12.191254 BFGS: 1774 16:54:01 -2315.587440 12.159183 BFGS: 1775 16:54:01 -2318.704312 12.122636 BFGS: 1776 16:54:01 -2322.083708 12.054534 BFGS: 1777 16:54:02 -2325.794138 11.956524 BFGS: 1778 16:54:02 -2329.891762 11.831938 BFGS: 1779 16:54:02 -2334.461932 11.651122 BFGS: 1780 16:54:02 -2339.648088 11.441225 BFGS: 1781 16:54:03 -2345.708372 11.031033 BFGS: 1782 16:54:03 -2351.767233 10.437366 BFGS: 1783 16:54:03 -2356.025972 9.416537 BFGS: 1784 16:54:03 -2358.339113 8.388647 BFGS: 1785 16:54:03 -2359.817518 7.300352 BFGS: 1786 16:54:04 -2360.826812 6.328324 BFGS: 1787 16:54:04 -2361.625532 5.223921 BFGS: 1788 16:54:04 -2362.197586 4.329734 BFGS: 1789 16:54:04 -2362.666651 3.200851 BFGS: 1790 16:54:04 -2362.973511 2.341049 BFGS: 1791 16:54:05 -2363.188294 1.273519 BFGS: 1792 16:54:05 -2363.286480 0.430604 BFGS: 1793 16:54:05 -2363.304264 0.240926 BFGS: 1794 16:54:06 -2363.307668 0.154897 BFGS: 1795 16:54:06 -2363.311308 0.092285 BFGS: 1796 16:54:06 -2363.311786 0.039539 BFGS: 1797 16:54:06 -2363.311812 0.007988 BFGS: 1798 16:54:07 -2363.311815 0.001772 BFGS: 1799 16:54:07 -2363.311815 0.000828 BFGS: 1800 16:54:07 -2363.311815 0.000298 BFGS: 1801 16:54:07 -2363.311815 0.000058 BFGS: 1802 16:54:08 -2363.311815 0.000016 BFGS: 1803 16:54:08 -2363.311815 0.000004 BFGS: 1804 16:54:08 -2363.311815 0.000002 BFGS: 1805 16:54:09 -2363.311815 0.000001 BFGS: 1806 16:54:09 -2363.311815 0.000000 BFGS: 1807 16:54:09 -2363.311815 0.000000 BFGS: 1808 16:54:10 -2363.311815 0.000000 BFGS: 1809 16:54:10 -2363.311815 0.000000 BFGS: 1810 16:54:10 -2363.311815 0.000000 Minimization converged after 1810 steps. Maximum force component: 8.263362894566175e-09 eV/Angstrom Maximum stress component: 3.0096565558918036e-10 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.00594920e-01 2.50000000e-01 1.25000000e-01] [8.99405080e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 1.00594920e-01 3.75000000e-01] [7.50000000e-01 3.99405080e-01 8.75000000e-01] [3.99405080e-01 2.50000000e-01 1.25000000e-01] [1.00594920e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 3.99405080e-01 8.75000000e-01] [2.50000000e-01 1.00594920e-01 3.75000000e-01] [1.00594920e-01 7.50000000e-01 6.25000000e-01] [3.99405080e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 6.00594920e-01 8.75000000e-01] [2.50000000e-01 8.99405080e-01 3.75000000e-01] [8.99405080e-01 7.50000000e-01 6.25000000e-01] [6.00594920e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 8.99405080e-01 3.75000000e-01] [7.50000000e-01 6.00594920e-01 8.75000000e-01] [9.74966973e-02 9.74966973e-02 0.00000000e+00] [4.02503303e-01 4.02503303e-01 5.00000000e-01] [9.02503303e-01 5.97496697e-01 2.50000000e-01] [5.97496697e-01 9.02503303e-01 7.50000000e-01] [4.02503303e-01 9.74966973e-02 7.50000000e-01] [9.74966973e-02 4.02503303e-01 2.50000000e-01] [5.97496697e-01 5.97496697e-01 5.00000000e-01] [9.02503303e-01 9.02503303e-01 0.00000000e+00] [9.02503303e-01 4.02503303e-01 2.50000000e-01] [5.97496697e-01 9.74966973e-02 7.50000000e-01] [9.74966973e-02 9.02503303e-01 3.41074885e-29] [4.02503303e-01 5.97496697e-01 5.00000000e-01] [5.97496697e-01 4.02503303e-01 5.00000000e-01] [9.02503303e-01 9.74966973e-02 0.00000000e+00] [4.02503303e-01 9.02503303e-01 7.50000000e-01] [9.74966973e-02 5.97496697e-01 2.50000000e-01] [1.00000000e+00 4.08185752e-01 6.26979467e-01] [5.00000000e-01 9.18142479e-02 1.26979467e-01] [5.91814248e-01 5.00000000e-01 8.76979467e-01] [9.08185752e-01 0.00000000e+00 3.76979467e-01] [5.00000000e-01 4.08185752e-01 1.23020533e-01] [1.00000000e+00 9.18142479e-02 6.23020533e-01] [9.08185752e-01 5.00000000e-01 8.73020533e-01] [5.91814248e-01 0.00000000e+00 3.73020533e-01] [4.08185752e-01 0.00000000e+00 3.73020533e-01] [9.18142479e-02 5.00000000e-01 8.73020533e-01] [9.18142479e-02 3.19477816e-31 3.76979467e-01] [4.08185752e-01 5.00000000e-01 8.76979467e-01] [5.00000000e-01 9.08185752e-01 1.26979467e-01] [1.00000000e+00 5.91814248e-01 6.26979467e-01] [1.00000000e+00 9.08185752e-01 6.23020533e-01] [5.00000000e-01 5.91814248e-01 1.23020533e-01] [1.00000000e+00 6.27873885e-01 7.78418993e-01] [5.00000000e-01 8.72126115e-01 2.78418993e-01] [3.72126115e-01 5.00000000e-01 2.84189926e-02] [1.27873885e-01 0.00000000e+00 5.28418993e-01] [5.00000000e-01 6.27873885e-01 9.71581007e-01] [1.00000000e+00 8.72126115e-01 4.71581007e-01] [1.27873885e-01 5.00000000e-01 7.21581007e-01] [3.72126115e-01 1.20899533e-30 2.21581007e-01] [6.27873885e-01 5.21798553e-30 2.21581007e-01] [8.72126115e-01 5.00000000e-01 7.21581007e-01] [8.72126115e-01 1.84840736e-30 5.28418993e-01] [6.27873885e-01 5.00000000e-01 2.84189926e-02] [5.00000000e-01 1.27873885e-01 2.78418993e-01] [1.00000000e+00 3.72126115e-01 7.78418993e-01] [1.00000000e+00 1.27873885e-01 4.71581007e-01] [5.00000000e-01 3.72126115e-01 9.71581007e-01] [1.45980332e-01 6.52031013e-01 4.54623088e-01] [3.54019668e-01 8.47968987e-01 9.54623088e-01] [3.47968987e-01 6.45980332e-01 7.04623088e-01] [1.52031013e-01 8.54019668e-01 2.04623088e-01] [3.54019668e-01 6.52031013e-01 2.95376912e-01] [1.45980332e-01 8.47968987e-01 7.95376912e-01] [1.52031013e-01 6.45980332e-01 4.53769120e-02] [3.47968987e-01 8.54019668e-01 5.45376912e-01] [8.54019668e-01 8.47968987e-01 7.95376912e-01] [6.45980332e-01 6.52031013e-01 2.95376912e-01] [6.52031013e-01 8.54019668e-01 5.45376912e-01] [8.47968987e-01 6.45980332e-01 4.53769120e-02] [6.45980332e-01 8.47968987e-01 9.54623088e-01] [8.54019668e-01 6.52031013e-01 4.54623088e-01] [8.47968987e-01 8.54019668e-01 2.04623088e-01] [6.52031013e-01 6.45980332e-01 7.04623088e-01] [6.45980332e-01 1.52031013e-01 9.54623088e-01] [8.54019668e-01 3.47968987e-01 4.54623088e-01] [8.47968987e-01 1.45980332e-01 2.04623088e-01] [6.52031013e-01 3.54019668e-01 7.04623088e-01] [8.54019668e-01 1.52031013e-01 7.95376912e-01] [6.45980332e-01 3.47968987e-01 2.95376912e-01] [6.52031013e-01 1.45980332e-01 5.45376912e-01] [8.47968987e-01 3.54019668e-01 4.53769120e-02] [3.54019668e-01 3.47968987e-01 2.95376912e-01] [1.45980332e-01 1.52031013e-01 7.95376912e-01] [1.52031013e-01 3.54019668e-01 4.53769120e-02] [3.47968987e-01 1.45980332e-01 5.45376912e-01] [1.45980332e-01 3.47968987e-01 4.54623088e-01] [3.54019668e-01 1.52031013e-01 9.54623088e-01] [3.47968987e-01 3.54019668e-01 7.04623088e-01] [1.52031013e-01 1.45980332e-01 2.04623088e-01]] cellpar = Cell([[6.751772521492373, 8.46345862327337e-36, -2.7253191476159423e-37], [-1.1625246740462647e-35, 6.751772521492596, 5.2457331248515715e-17], [1.6247295759408752e-37, 9.913164885259425e-17, 8.482440357112061]]) forces = [[ 5.48898345e-09 6.88053162e-45 -2.21560067e-46] [-5.48898345e-09 -8.52193501e-29 1.33829312e-28] [ 4.26096751e-29 5.48898345e-09 4.25926656e-26] [ 1.91743538e-28 -5.48898345e-09 -4.25123680e-26] [-5.48898345e-09 -1.27829025e-28 1.07063449e-28] [ 5.48898345e-09 1.27829025e-28 -1.07063449e-28] [ 9.45096814e-45 -5.48898345e-09 -4.27532608e-26] [-9.45096814e-45 5.48898345e-09 4.26997290e-26] [ 5.48898345e-09 8.52193501e-29 -1.87361036e-28] [-5.48898345e-09 -6.25492296e-45 5.35317246e-29] [ 1.70438700e-28 5.48898345e-09 4.26997290e-26] [ 1.27829025e-28 -5.48898345e-09 -4.26997290e-26] [-5.48898345e-09 -8.52193501e-29 1.53903708e-28] [ 5.48898345e-09 4.69090132e-45 -1.87361036e-28] [ 9.45096814e-45 -5.48898345e-09 -4.28067925e-26] [-7.45669314e-29 5.48898345e-09 4.26997290e-26] [-7.21488368e-09 -7.21488368e-09 -5.60152858e-26] [ 7.21488368e-09 7.21488368e-09 5.60470703e-26] [ 7.21488368e-09 -7.21488368e-09 -5.60688175e-26] [-7.21488368e-09 7.21488368e-09 5.60755090e-26] [ 7.21488368e-09 -7.21488368e-09 -5.60788547e-26] [-7.21488368e-09 7.21488368e-09 5.60420517e-26] [-7.21488368e-09 -7.21488368e-09 -5.60186315e-26] [ 7.21488368e-09 7.21488368e-09 5.60345238e-26] [ 7.21488368e-09 7.21488368e-09 5.59885199e-26] [-7.21488368e-09 -7.21488368e-09 -5.60286687e-26] [-7.21488368e-09 7.21488368e-09 5.60922899e-26] [ 7.21488368e-09 -7.21488368e-09 -5.60395424e-26] [-7.21488368e-09 7.21488368e-09 5.60520889e-26] [ 7.21488368e-09 -7.21488368e-09 -5.60855462e-26] [ 7.21488368e-09 7.21488368e-09 5.60219773e-26] [-7.21488368e-09 -7.21488368e-09 -5.60152858e-26] [ 4.26096751e-29 2.96007029e-09 -6.66607866e-09] [ 1.06524188e-29 -2.96007029e-09 -6.66607866e-09] [-2.96007029e-09 -7.79470029e-26 -6.66607866e-09] [ 2.96007029e-09 -7.79470029e-26 -6.66607866e-09] [-4.96898637e-45 2.96007029e-09 6.66607866e-09] [ 5.22435097e-45 -2.96007029e-09 6.66607866e-09] [ 2.96007029e-09 7.79470029e-26 6.66607866e-09] [-2.96007029e-09 7.79043932e-26 6.66607866e-09] [ 2.96007029e-09 7.79256981e-26 6.66607866e-09] [-2.96007029e-09 7.78937408e-26 6.66607866e-09] [-2.96007029e-09 -7.78830884e-26 -6.66607866e-09] [ 2.96007029e-09 -7.79256981e-26 -6.66607866e-09] [ 2.13048375e-29 2.96007029e-09 -6.66607866e-09] [ 4.96898637e-45 -2.96007029e-09 -6.66607866e-09] [-4.96898637e-45 2.96007029e-09 6.66607866e-09] [ 3.19572563e-29 -2.96007029e-09 6.66607866e-09] [ 4.26096751e-29 -1.64868341e-09 8.26336289e-09] [ 1.59786281e-29 1.64868341e-09 8.26336289e-09] [ 1.64868341e-09 9.65713585e-26 8.26336289e-09] [-1.64868341e-09 9.66352730e-26 8.26336289e-09] [ 1.59786281e-29 -1.64868341e-09 -8.26336289e-09] [-2.99699077e-45 1.64868341e-09 -8.26336289e-09] [-1.64868341e-09 -9.65021178e-26 -8.26336289e-09] [ 1.64868341e-09 -9.65500537e-26 -8.26336289e-09] [-1.64868341e-09 -9.65926634e-26 -8.26336289e-09] [ 1.64868341e-09 -9.66086420e-26 -8.26336289e-09] [ 1.64868341e-09 9.65074440e-26 8.26336289e-09] [-1.64868341e-09 9.66619041e-26 8.26336289e-09] [ 1.59786281e-29 -1.64868341e-09 8.26336289e-09] [-2.13048375e-29 1.64868341e-09 8.26336289e-09] [-6.39145126e-29 -1.64868341e-09 -8.26336289e-09] [-1.59786281e-29 1.64868341e-09 -8.26336289e-09] [ 5.49113350e-11 6.31874141e-09 -4.74000277e-09] [-5.49113350e-11 -6.31874141e-09 -4.74000277e-09] [-6.31874141e-09 5.49113350e-11 -4.74000277e-09] [ 6.31874141e-09 -5.49113350e-11 -4.74000277e-09] [-5.49113350e-11 6.31874141e-09 4.74000277e-09] [ 5.49113350e-11 -6.31874141e-09 4.74000277e-09] [ 6.31874141e-09 5.49113350e-11 4.74000277e-09] [-6.31874141e-09 -5.49113350e-11 4.74000277e-09] [-5.49113350e-11 -6.31874141e-09 4.74000277e-09] [ 5.49113350e-11 6.31874141e-09 4.74000277e-09] [ 6.31874141e-09 -5.49113350e-11 4.74000277e-09] [-6.31874141e-09 5.49113350e-11 4.74000277e-09] [ 5.49113350e-11 -6.31874141e-09 -4.74000277e-09] [-5.49113350e-11 6.31874141e-09 -4.74000277e-09] [-6.31874141e-09 -5.49113350e-11 -4.74000277e-09] [ 6.31874141e-09 5.49113350e-11 -4.74000277e-09] [ 5.49113350e-11 6.31874141e-09 -4.74000277e-09] [-5.49113350e-11 -6.31874141e-09 -4.74000277e-09] [-6.31874141e-09 5.49113350e-11 -4.74000277e-09] [ 6.31874141e-09 -5.49113350e-11 -4.74000277e-09] [-5.49113350e-11 6.31874141e-09 4.74000277e-09] [ 5.49113350e-11 -6.31874141e-09 4.74000277e-09] [ 6.31874141e-09 5.49113350e-11 4.74000277e-09] [-6.31874141e-09 -5.49113350e-11 4.74000277e-09] [-5.49113350e-11 -6.31874141e-09 4.74000277e-09] [ 5.49113350e-11 6.31874141e-09 4.74000277e-09] [ 6.31874141e-09 -5.49113350e-11 4.74000277e-09] [-6.31874141e-09 5.49113350e-11 4.74000277e-09] [ 5.49113350e-11 -6.31874141e-09 -4.74000277e-09] [-5.49113350e-11 6.31874141e-09 -4.74000277e-09] [-6.31874141e-09 -5.49113350e-11 -4.74000277e-09] [ 6.31874141e-09 5.49113350e-11 -4.74000277e-09]] stress = [-1.11174808e-10 -1.11174808e-10 -3.00965656e-10 2.11745908e-27 6.88702757e-33 -3.06237237e-50] energy per atom = -24.61783140696205 =============================================== 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