element(s): ['Al', 'Ca'] AFLOW prototype label: A14B13_mC54_12_gh3ij_a2i2j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4691', '0.63570602', '1.0006917', '143.4808', '0.64585556', '0.27483259', '0.65644064', '0.65782243', '0.89632786', '0.15523759', '0.59127705', '0.93123763', '0.38809783', '0.58481476', '0.19886644', '0.70235946', '0.42446186', '0.63504733', '0.58274378', '0.71969145', '0.79721311', '0.86602651', '0.86562754', '0.21820526', '0.72726736'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] representative atom coordinates = [[0. 0.64585556 0. ] [0. 0.27483259 0.5 ] [0.65644064 0. 0.65782243] [0.89632786 0. 0.15523759] [0.59127705 0. 0.93123763] [0.92446186 0.13504733 0.58274378] [0. 0. 0. ] [0.38809783 0. 0.58481476] [0.19886644 0. 0.70235946] [0.21969145 0.29721311 0.86602651] [0.36562754 0.71820526 0.72726736]] spacegroup = 12 cell = [[15.4691, 0, 0], [0, 9.8338, 0], [-12.440457189828, 0, 9.2119071287147]] ========================================= Step Time Energy fmax BFGS: 0 16:11:32 -841.898614 12.850023 BFGS: 1 16:11:32 -844.272688 12.748224 BFGS: 2 16:11:33 -845.942777 12.656611 BFGS: 3 16:11:33 -847.141659 12.572194 BFGS: 4 16:11:33 -848.005263 12.493150 BFGS: 5 16:11:33 -848.619224 12.418298 BFGS: 6 16:11:33 -849.041092 12.346819 BFGS: 7 16:11:33 -849.311190 12.278101 BFGS: 8 16:11:33 -849.458798 12.211731 BFGS: 9 16:11:33 -849.505942 12.147330 BFGS: 10 16:11:34 -849.469274 12.084695 BFGS: 11 16:11:34 -849.362251 12.023638 BFGS: 12 16:11:34 -849.195331 11.963996 BFGS: 13 16:11:34 -848.977028 11.905616 BFGS: 14 16:11:35 -848.714263 11.848360 BFGS: 15 16:11:35 -848.412758 11.792128 BFGS: 16 16:11:35 -848.077151 11.736838 BFGS: 17 16:11:36 -847.711515 11.682402 BFGS: 18 16:11:36 -847.319214 11.628758 BFGS: 19 16:11:37 -846.903551 11.575673 BFGS: 20 16:11:38 -846.466337 11.523441 BFGS: 21 16:11:38 -846.009967 11.471856 BFGS: 22 16:11:39 -845.536478 11.420856 BFGS: 23 16:11:40 -845.047305 11.370442 BFGS: 24 16:11:40 -844.544107 11.320542 BFGS: 25 16:11:40 -844.027955 11.271177 BFGS: 26 16:11:41 -843.500187 11.222285 BFGS: 27 16:11:41 -842.961711 11.173861 BFGS: 28 16:11:42 -842.413835 11.125834 BFGS: 29 16:11:42 -841.856718 11.078292 BFGS: 30 16:11:43 -841.291565 11.031130 BFGS: 31 16:11:43 -840.718820 10.984394 BFGS: 32 16:11:43 -840.139217 10.938039 BFGS: 33 16:11:44 -839.553289 10.892053 BFGS: 34 16:11:44 -838.961692 10.846413 BFGS: 35 16:11:45 -838.365074 10.801114 BFGS: 36 16:11:46 -837.763183 10.756138 BFGS: 37 16:11:47 -837.156660 10.711515 BFGS: 38 16:11:49 -836.546068 10.667195 BFGS: 39 16:11:50 -835.931521 10.623195 BFGS: 40 16:11:50 -835.313529 10.579479 BFGS: 41 16:11:50 -834.692227 10.536065 BFGS: 42 16:11:51 -834.067914 10.492948 BFGS: 43 16:11:51 -833.440904 10.450111 BFGS: 44 16:11:51 -832.811347 10.407540 BFGS: 45 16:11:52 -832.179500 10.365238 BFGS: 46 16:11:52 -831.545539 10.323176 BFGS: 47 16:11:52 -830.909708 10.281366 BFGS: 48 16:11:53 -830.271979 10.239847 BFGS: 49 16:11:53 -829.632728 10.198551 BFGS: 50 16:11:54 -828.991859 10.157525 BFGS: 51 16:11:54 -828.349912 10.116708 BFGS: 52 16:11:54 -827.706466 10.076158 BFGS: 53 16:11:55 -827.061908 10.035841 BFGS: 54 16:11:55 -826.416467 9.995749 BFGS: 55 16:11:55 -825.770248 9.955864 BFGS: 56 16:11:56 -825.123171 9.916220 BFGS: 57 16:11:56 -824.475428 9.876792 BFGS: 58 16:11:56 -823.827025 9.837582 BFGS: 59 16:11:57 -823.177086 9.414454 BFGS: 60 16:11:57 -822.544224 9.375920 BFGS: 61 16:11:58 -821.910003 9.337626 BFGS: 62 16:11:58 -821.274848 9.299551 BFGS: 63 16:11:58 -820.638658 9.261691 BFGS: 64 16:11:59 -820.001604 9.224046 BFGS: 65 16:11:59 -819.363898 9.186610 BFGS: 66 16:12:00 -818.725459 9.149387 BFGS: 67 16:12:00 -818.086445 9.112369 BFGS: 68 16:12:00 -817.447015 9.075551 BFGS: 69 16:12:01 -816.807148 9.038928 BFGS: 70 16:12:01 -816.166923 9.002496 BFGS: 71 16:12:02 -815.526424 8.966274 BFGS: 72 16:12:02 -814.885709 8.930245 BFGS: 73 16:12:02 -814.244900 8.894391 BFGS: 74 16:12:03 -813.603949 8.858740 BFGS: 75 16:12:03 -812.963091 8.823240 BFGS: 76 16:12:03 -812.322077 8.787961 BFGS: 77 16:12:03 -811.681140 8.752859 BFGS: 78 16:12:04 -811.040308 8.717941 BFGS: 79 16:12:04 -810.399666 8.683199 BFGS: 80 16:12:05 -809.759200 8.648635 BFGS: 81 16:12:05 -809.119042 8.614228 BFGS: 82 16:12:05 -808.478989 8.580012 BFGS: 83 16:12:06 -807.839271 8.545967 BFGS: 84 16:12:06 -807.200030 8.512085 BFGS: 85 16:12:06 -806.561047 8.478366 BFGS: 86 16:12:07 -805.922388 8.444825 BFGS: 87 16:12:07 -805.284229 8.411435 BFGS: 88 16:12:07 -804.646612 8.378208 BFGS: 89 16:12:07 -804.009327 8.345158 BFGS: 90 16:12:07 -803.372543 8.312269 BFGS: 91 16:12:08 -802.736289 8.279523 BFGS: 92 16:12:08 -802.100568 8.246952 BFGS: 93 16:12:08 -801.465415 8.214519 BFGS: 94 16:12:08 -800.830815 8.182259 BFGS: 95 16:12:09 -800.196775 8.150155 BFGS: 96 16:12:09 -799.563432 8.118193 BFGS: 97 16:12:10 -798.930690 8.086371 BFGS: 98 16:12:10 -798.299757 8.415810 BFGS: 99 16:12:10 -797.670888 8.022906 BFGS: 100 16:12:11 -797.053170 7.991151 BFGS: 101 16:12:11 -796.435430 7.959550 BFGS: 102 16:12:11 -795.817549 7.928123 BFGS: 103 16:12:12 -795.199808 7.896847 BFGS: 104 16:12:12 -794.582153 7.865717 BFGS: 105 16:12:13 -793.964575 7.834767 BFGS: 106 16:12:13 -793.347208 7.803969 BFGS: 107 16:12:13 -792.729993 7.773330 BFGS: 108 16:12:14 -792.113128 7.742814 BFGS: 109 16:12:14 -791.496464 7.712480 BFGS: 110 16:12:14 -790.880113 7.682297 BFGS: 111 16:12:14 -790.264226 7.652259 BFGS: 112 16:12:15 -789.648573 7.622373 BFGS: 113 16:12:15 -789.033594 7.592610 BFGS: 114 16:12:15 -788.418924 7.563014 BFGS: 115 16:12:15 -787.804578 7.533564 BFGS: 116 16:12:16 -787.190773 7.504248 BFGS: 117 16:12:16 -786.577566 7.475059 BFGS: 118 16:12:16 -785.964778 7.446034 BFGS: 119 16:12:17 -785.352609 7.417117 BFGS: 120 16:12:17 -784.740997 7.388344 BFGS: 121 16:12:18 -784.129910 7.359732 BFGS: 122 16:12:19 -783.519375 7.331258 BFGS: 123 16:12:20 -782.909479 7.302903 BFGS: 124 16:12:21 -782.300195 7.274695 BFGS: 125 16:12:22 -781.691707 7.246578 BFGS: 126 16:12:22 -781.083715 7.218635 BFGS: 127 16:12:23 -780.476369 7.190823 BFGS: 128 16:12:23 -779.869753 7.163132 BFGS: 129 16:12:24 -779.263840 7.135577 BFGS: 130 16:12:25 -778.658661 7.108137 BFGS: 131 16:12:25 -778.054120 7.080825 BFGS: 132 16:12:26 -777.450427 7.053626 BFGS: 133 16:12:26 -776.847341 7.026576 BFGS: 134 16:12:26 -776.245135 6.999626 BFGS: 135 16:12:27 -775.643505 6.972823 BFGS: 136 16:12:27 -775.042704 6.946133 BFGS: 137 16:12:27 -774.442705 6.919572 BFGS: 138 16:12:28 -773.843563 6.893119 BFGS: 139 16:12:28 -773.245149 6.866784 BFGS: 140 16:12:28 -772.647376 6.840830 BFGS: 141 16:12:29 -772.050440 6.815411 BFGS: 142 16:12:29 -771.454311 6.790119 BFGS: 143 16:12:30 -770.858911 6.764942 BFGS: 144 16:12:30 -770.264405 6.739875 BFGS: 145 16:12:30 -769.670687 6.714910 BFGS: 146 16:12:31 -769.077792 6.690057 BFGS: 147 16:12:31 -768.485606 6.665322 BFGS: 148 16:12:32 -767.894268 6.640695 BFGS: 149 16:12:32 -767.303940 6.616153 BFGS: 150 16:12:33 -766.714247 6.591743 BFGS: 151 16:12:33 -766.125429 6.567432 BFGS: 152 16:12:33 -765.537442 6.543232 BFGS: 153 16:12:34 -764.950327 6.519141 BFGS: 154 16:12:34 -764.364109 6.495131 BFGS: 155 16:12:35 -763.778802 6.471221 BFGS: 156 16:12:36 -763.194182 6.447445 BFGS: 157 16:12:36 -762.610418 6.423769 BFGS: 158 16:12:36 -762.027448 6.400199 BFGS: 159 16:12:36 -761.445339 6.376730 BFGS: 160 16:12:36 -760.864056 6.353357 BFGS: 161 16:12:36 -760.283604 6.330093 BFGS: 162 16:12:36 -759.704141 6.306895 BFGS: 163 16:12:37 -759.125439 6.283829 BFGS: 164 16:12:37 -758.547554 6.260866 BFGS: 165 16:12:37 -757.970793 6.237957 BFGS: 166 16:12:37 -757.394819 6.215180 BFGS: 167 16:12:37 -756.819539 6.192511 BFGS: 168 16:12:37 -756.245126 6.169918 BFGS: 169 16:12:37 -755.671488 6.147446 BFGS: 170 16:12:37 -755.098843 6.125036 BFGS: 171 16:12:38 -754.526925 6.102744 BFGS: 172 16:12:38 -753.955892 6.080560 BFGS: 173 16:12:38 -753.385736 6.058459 BFGS: 174 16:12:38 -752.816544 6.036419 BFGS: 175 16:12:38 -752.247988 6.014518 BFGS: 176 16:12:38 -751.680615 5.992669 BFGS: 177 16:12:38 -751.113908 5.970946 BFGS: 178 16:12:39 -750.547989 5.949308 BFGS: 179 16:12:39 -749.982979 5.927767 BFGS: 180 16:12:39 -749.418724 5.906326 BFGS: 181 16:12:39 -748.855282 5.884977 BFGS: 182 16:12:39 -748.292951 5.863678 BFGS: 183 16:12:39 -747.731305 5.842496 BFGS: 184 16:12:39 -747.170444 5.821396 BFGS: 185 16:12:39 -746.610403 5.800403 BFGS: 186 16:12:39 -746.051213 5.779499 BFGS: 187 16:12:40 -745.492975 5.758667 BFGS: 188 16:12:40 -744.935518 5.737931 BFGS: 189 16:12:40 -744.378839 5.717288 BFGS: 190 16:12:40 -743.823108 5.696721 BFGS: 191 16:12:41 -743.268123 5.676240 BFGS: 192 16:12:41 -742.713991 5.655848 BFGS: 193 16:12:41 -742.160702 5.635546 BFGS: 194 16:12:42 -741.608215 5.615328 BFGS: 195 16:12:42 -741.056547 5.595193 BFGS: 196 16:12:42 -740.505864 5.575134 BFGS: 197 16:12:43 -739.955951 5.555161 BFGS: 198 16:12:43 -739.406806 5.535273 BFGS: 199 16:12:43 -738.858524 5.515464 BFGS: 200 16:12:43 -738.311047 5.495739 BFGS: 201 16:12:44 -737.764505 5.476084 BFGS: 202 16:12:44 -737.218688 5.456521 BFGS: 203 16:12:44 -736.673682 5.437037 BFGS: 204 16:12:44 -736.129463 5.417633 BFGS: 205 16:12:44 -735.586177 5.398288 BFGS: 206 16:12:44 -735.043581 5.379042 BFGS: 207 16:12:44 -734.501832 5.359873 BFGS: 208 16:12:45 -733.960866 5.340782 BFGS: 209 16:12:45 -733.420753 5.321768 BFGS: 210 16:12:45 -732.881536 5.302819 BFGS: 211 16:12:45 -732.343072 5.283956 BFGS: 212 16:12:46 -731.805359 5.265171 BFGS: 213 16:12:46 -731.268531 5.246460 BFGS: 214 16:12:47 -730.732478 5.227825 BFGS: 215 16:12:47 -730.197172 5.209265 BFGS: 216 16:12:48 -729.662690 5.190778 BFGS: 217 16:12:48 -729.128968 5.172366 BFGS: 218 16:12:48 -728.596015 5.154027 BFGS: 219 16:12:48 -728.063974 5.135760 BFGS: 220 16:12:48 -727.532769 5.117540 BFGS: 221 16:12:49 -727.002261 5.099407 BFGS: 222 16:12:49 -726.472482 5.081358 BFGS: 223 16:12:49 -725.943541 5.063378 BFGS: 224 16:12:49 -725.415323 5.045471 BFGS: 225 16:12:49 -724.887901 5.027633 BFGS: 226 16:12:50 -724.361373 5.009839 BFGS: 227 16:12:50 -723.835628 4.992116 BFGS: 228 16:12:50 -723.310509 4.974489 BFGS: 229 16:12:50 -722.786184 4.956929 BFGS: 230 16:12:50 -722.262644 4.939439 BFGS: 231 16:12:50 -721.739935 4.922012 BFGS: 232 16:12:50 -721.217875 4.904659 BFGS: 233 16:12:50 -720.696738 4.887365 BFGS: 234 16:12:50 -720.176374 4.870139 BFGS: 235 16:12:50 -719.656734 4.852973 BFGS: 236 16:12:51 -719.137915 4.835838 BFGS: 237 16:12:51 -718.619718 4.818817 BFGS: 238 16:12:51 -718.102230 4.801863 BFGS: 239 16:12:51 -717.585500 4.784975 BFGS: 240 16:12:51 -717.069645 4.768144 BFGS: 241 16:12:51 -716.554531 4.751380 BFGS: 242 16:12:51 -716.040028 4.734684 BFGS: 243 16:12:51 -715.526265 4.718052 BFGS: 244 16:12:52 -715.013375 4.701458 BFGS: 245 16:12:52 -714.501394 4.684940 BFGS: 246 16:12:52 -713.989936 4.668494 BFGS: 247 16:12:52 -713.479138 4.652114 BFGS: 248 16:12:52 -712.969242 4.635789 BFGS: 249 16:12:52 -712.459865 4.619533 BFGS: 250 16:12:52 -711.951412 4.603318 BFGS: 251 16:12:52 -711.443499 4.587185 BFGS: 252 16:12:53 -710.936329 4.571112 BFGS: 253 16:12:53 -710.429911 4.555099 BFGS: 254 16:12:53 -709.924259 4.539146 BFGS: 255 16:12:53 -709.419355 4.523246 BFGS: 256 16:12:53 -708.915250 4.507410 BFGS: 257 16:12:53 -708.411723 4.491637 BFGS: 258 16:12:54 -707.908851 4.475922 BFGS: 259 16:12:54 -707.406726 4.460250 BFGS: 260 16:12:54 -706.905454 4.444650 BFGS: 261 16:12:55 -706.404698 4.429111 BFGS: 262 16:12:55 -705.904734 4.413620 BFGS: 263 16:12:55 -705.405398 4.398195 BFGS: 264 16:12:56 -704.907006 4.382810 BFGS: 265 16:12:56 -704.409075 4.367499 BFGS: 266 16:12:56 -703.911834 4.352244 BFGS: 267 16:12:56 -703.415350 4.337045 BFGS: 268 16:12:56 -702.919529 4.321903 BFGS: 269 16:12:57 -702.424478 4.306813 BFGS: 270 16:12:57 -701.930070 4.291754 BFGS: 271 16:12:57 -701.436315 4.276775 BFGS: 272 16:12:57 -700.943183 4.261854 BFGS: 273 16:12:57 -700.450797 4.246957 BFGS: 274 16:12:57 -699.958987 4.232145 BFGS: 275 16:12:58 -699.468034 4.217384 BFGS: 276 16:12:58 -698.977603 4.202680 BFGS: 277 16:12:58 -698.488069 4.187962 BFGS: 278 16:12:58 -697.997934 3.971136 BFGS: 279 16:12:58 -697.512364 3.956866 BFGS: 280 16:12:58 -697.028401 4.144321 BFGS: 281 16:12:59 -696.542308 3.928472 BFGS: 282 16:12:59 -696.060469 3.914366 BFGS: 283 16:12:59 -695.579156 3.900314 BFGS: 284 16:12:59 -695.098200 3.886318 BFGS: 285 16:12:59 -694.618910 4.072589 BFGS: 286 16:12:59 -694.137246 3.858422 BFGS: 287 16:12:59 -693.659649 3.844571 BFGS: 288 16:13:00 -693.182474 3.830751 BFGS: 289 16:13:00 -692.705632 3.817009 BFGS: 290 16:13:00 -692.229270 3.803313 BFGS: 291 16:13:00 -691.753225 3.789673 BFGS: 292 16:13:00 -691.277590 3.776088 BFGS: 293 16:13:00 -690.802575 3.762517 BFGS: 294 16:13:01 -690.327781 3.749035 BFGS: 295 16:13:01 -689.853422 3.735605 BFGS: 296 16:13:01 -689.379539 3.722223 BFGS: 297 16:13:01 -688.906213 3.708880 BFGS: 298 16:13:01 -688.433208 3.695598 BFGS: 299 16:13:02 -687.961648 3.878688 BFGS: 300 16:13:02 -687.487868 3.669157 BFGS: 301 16:13:02 -687.017749 3.656009 BFGS: 302 16:13:02 -686.548050 3.642889 BFGS: 303 16:13:03 -686.078650 3.629843 BFGS: 304 16:13:03 -685.610694 3.811762 BFGS: 305 16:13:03 -685.140425 3.603867 BFGS: 306 16:13:03 -684.673507 3.590961 BFGS: 307 16:13:03 -684.206963 3.578086 BFGS: 308 16:13:03 -683.740713 3.565278 BFGS: 309 16:13:03 -683.274799 3.552518 BFGS: 310 16:13:03 -682.809386 3.539802 BFGS: 311 16:13:03 -682.344279 3.527136 BFGS: 312 16:13:04 -681.879544 3.514520 BFGS: 313 16:13:04 -681.415221 3.501949 BFGS: 314 16:13:04 -680.951327 3.489425 BFGS: 315 16:13:04 -680.487433 3.367518 BFGS: 316 16:13:04 -680.025539 3.355249 BFGS: 317 16:13:05 -679.564146 3.342992 BFGS: 318 16:13:05 -679.103501 3.439760 BFGS: 319 16:13:05 -678.641721 3.318670 BFGS: 320 16:13:06 -678.181999 3.306557 BFGS: 321 16:13:06 -677.722535 3.294512 BFGS: 322 16:13:06 -677.263653 3.282510 BFGS: 323 16:13:06 -676.805102 3.270544 BFGS: 324 16:13:06 -676.346947 3.258628 BFGS: 325 16:13:07 -675.889163 3.246761 BFGS: 326 16:13:07 -675.432387 3.342637 BFGS: 327 16:13:07 -674.974465 3.223141 BFGS: 328 16:13:07 -674.518377 3.211401 BFGS: 329 16:13:07 -674.062843 3.199696 BFGS: 330 16:13:07 -673.608165 3.295125 BFGS: 331 16:13:07 -673.152296 3.176412 BFGS: 332 16:13:07 -672.698761 3.271616 BFGS: 333 16:13:08 -672.244101 3.153297 BFGS: 334 16:13:08 -671.791159 3.141814 BFGS: 335 16:13:08 -671.338706 3.130374 BFGS: 336 16:13:08 -670.886595 3.118978 BFGS: 337 16:13:09 -670.435545 3.213622 BFGS: 338 16:13:09 -669.983113 3.096300 BFGS: 339 16:13:10 -669.532540 3.085029 BFGS: 340 16:13:10 -669.082305 3.073800 BFGS: 341 16:13:10 -668.632552 3.062612 BFGS: 342 16:13:11 -668.183731 3.156704 BFGS: 343 16:13:11 -667.734273 3.145438 BFGS: 344 16:13:12 -667.284747 3.029278 BFGS: 345 16:13:12 -666.836899 3.018254 BFGS: 346 16:13:12 -666.389466 3.007272 BFGS: 347 16:13:13 -665.943154 3.100802 BFGS: 348 16:13:13 -665.495612 2.985414 BFGS: 349 16:13:13 -665.049787 2.974540 BFGS: 350 16:13:14 -664.604388 2.963717 BFGS: 351 16:13:14 -664.159427 2.952934 BFGS: 352 16:13:14 -663.715505 3.045888 BFGS: 353 16:13:14 -663.270764 3.035027 BFGS: 354 16:13:14 -662.825907 2.920799 BFGS: 355 16:13:15 -662.382804 2.910163 BFGS: 356 16:13:15 -661.940085 2.899579 BFGS: 357 16:13:15 -661.497858 2.889033 BFGS: 358 16:13:15 -661.056143 2.878524 BFGS: 359 16:13:15 -660.615496 2.970703 BFGS: 360 16:13:15 -660.173454 2.857619 BFGS: 361 16:13:15 -659.733171 2.847226 BFGS: 362 16:13:15 -659.293414 2.836872 BFGS: 363 16:13:16 -658.854009 2.826558 BFGS: 364 16:13:16 -658.415238 2.816258 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BFGS: 465 16:13:27 -616.623016 1.948525 BFGS: 466 16:13:27 -616.234424 1.941416 BFGS: 467 16:13:27 -615.846321 1.934317 BFGS: 468 16:13:27 -615.458621 1.927260 BFGS: 469 16:13:27 -615.071359 1.920229 BFGS: 470 16:13:27 -614.685112 1.999785 BFGS: 471 16:13:27 -614.298094 1.906234 BFGS: 472 16:13:28 -613.912371 1.899258 BFGS: 473 16:13:28 -613.527144 1.892315 BFGS: 474 16:13:28 -613.142812 1.971417 BFGS: 475 16:13:28 -612.757529 1.878518 BFGS: 476 16:13:29 -612.374198 1.957389 BFGS: 477 16:13:29 -611.989854 1.864812 BFGS: 478 16:13:29 -611.606868 1.858001 BFGS: 479 16:13:29 -611.224465 1.851207 BFGS: 480 16:13:29 -610.842452 1.844444 BFGS: 481 16:13:30 -610.460900 1.837704 BFGS: 482 16:13:30 -610.079836 1.830989 BFGS: 483 16:13:30 -609.699329 1.824273 BFGS: 484 16:13:30 -609.319194 1.817605 BFGS: 485 16:13:30 -608.940195 1.895472 BFGS: 486 16:13:30 -608.560199 1.804331 BFGS: 487 16:13:30 -608.181455 1.797733 BFGS: 488 16:13:30 -607.803235 1.791159 BFGS: 489 16:13:30 -607.424327 1.692358 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BFGS: 590 16:13:46 -571.653329 1.227841 BFGS: 591 16:13:46 -571.319375 1.144449 BFGS: 592 16:13:46 -570.987998 1.139990 BFGS: 593 16:13:46 -570.658599 1.214084 BFGS: 594 16:13:46 -570.327645 1.209525 BFGS: 595 16:13:46 -569.997379 1.204964 BFGS: 596 16:13:46 -569.665398 1.122280 BFGS: 597 16:13:47 -569.336113 1.117875 BFGS: 598 16:13:47 -569.007115 1.113508 BFGS: 599 16:13:47 -568.678663 1.109136 BFGS: 600 16:13:47 -568.350424 1.104799 BFGS: 601 16:13:47 -568.024519 1.177984 BFGS: 602 16:13:47 -567.694941 1.096151 BFGS: 603 16:13:47 -567.367981 1.091859 BFGS: 604 16:13:48 -567.043209 1.164729 BFGS: 605 16:13:48 -566.715020 1.083287 BFGS: 606 16:13:48 -566.389381 1.079039 BFGS: 607 16:13:48 -566.064057 1.074804 BFGS: 608 16:13:48 -565.739175 1.070573 BFGS: 609 16:13:48 -565.414639 1.066367 BFGS: 610 16:13:48 -565.090564 1.062169 BFGS: 611 16:13:49 -564.766788 1.057992 BFGS: 612 16:13:49 -564.443434 1.053828 BFGS: 613 16:13:49 -564.120610 1.049659 BFGS: 614 16:13:49 -563.797988 1.045524 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BFGS: 665 16:14:00 -547.851515 0.851929 BFGS: 666 16:14:00 -547.548692 0.848456 BFGS: 667 16:14:00 -547.246214 0.844993 BFGS: 668 16:14:01 -546.945947 0.910995 BFGS: 669 16:14:01 -546.642016 0.838099 BFGS: 670 16:14:01 -546.340860 0.834661 BFGS: 671 16:14:01 -546.039996 0.831243 BFGS: 672 16:14:01 -545.739391 0.827838 BFGS: 673 16:14:01 -545.439212 0.824424 BFGS: 674 16:14:01 -545.139310 0.821041 BFGS: 675 16:14:01 -544.839732 0.817669 BFGS: 676 16:14:01 -544.540516 0.814308 BFGS: 677 16:14:01 -544.241629 0.810958 BFGS: 678 16:14:01 -543.943093 0.807619 BFGS: 679 16:14:01 -543.644896 0.804291 BFGS: 680 16:14:01 -543.347033 0.800974 BFGS: 681 16:14:02 -543.049577 0.797657 BFGS: 682 16:14:02 -542.752396 0.794362 BFGS: 683 16:14:02 -542.455556 0.791077 BFGS: 684 16:14:02 -542.159063 0.787802 BFGS: 685 16:14:02 -541.862914 0.784539 BFGS: 686 16:14:03 -541.567299 0.781282 BFGS: 687 16:14:03 -541.271815 0.778040 BFGS: 688 16:14:03 -540.976812 0.774808 BFGS: 689 16:14:03 -540.682001 0.771587 BFGS: 690 16:14:03 -540.387667 0.768360 BFGS: 691 16:14:03 -540.093531 0.765160 BFGS: 692 16:14:03 -539.799721 0.761971 BFGS: 693 16:14:03 -539.506461 0.758787 BFGS: 694 16:14:03 -539.213330 0.755619 BFGS: 695 16:14:03 -538.920521 0.752460 BFGS: 696 16:14:03 -538.628047 0.749312 BFGS: 697 16:14:04 -538.335915 0.746173 BFGS: 698 16:14:04 -538.044115 0.743045 BFGS: 699 16:14:04 -537.752645 0.739927 BFGS: 700 16:14:04 -537.461707 0.736816 BFGS: 701 16:14:04 -537.170884 0.733719 BFGS: 702 16:14:04 -536.880396 0.730631 BFGS: 703 16:14:05 -536.590253 0.727553 BFGS: 704 16:14:05 -536.300560 0.724460 BFGS: 705 16:14:05 -536.011060 0.721402 BFGS: 706 16:14:05 -535.721880 0.718354 BFGS: 707 16:14:06 -535.433026 0.715316 BFGS: 708 16:14:06 -535.144596 0.712287 BFGS: 709 16:14:06 -534.856495 0.709259 BFGS: 710 16:14:06 -534.568833 0.706246 BFGS: 711 16:14:06 -534.281289 0.703247 BFGS: 712 16:14:07 -533.994070 0.700257 BFGS: 713 16:14:07 -533.707166 0.697277 BFGS: 714 16:14:07 -533.420578 0.694307 BFGS: 715 16:14:08 -533.134320 0.691347 BFGS: 716 16:14:08 -532.848383 0.688395 BFGS: 717 16:14:09 -532.562770 0.685453 BFGS: 718 16:14:09 -532.277479 0.682521 BFGS: 719 16:14:10 -531.992518 0.679598 BFGS: 720 16:14:10 -531.707858 0.676684 BFGS: 721 16:14:11 -531.423626 0.673768 BFGS: 722 16:14:11 -531.139802 0.670863 BFGS: 723 16:14:11 -530.856206 0.667966 BFGS: 724 16:14:12 -530.572826 0.665090 BFGS: 725 16:14:12 -530.289771 0.662223 BFGS: 726 16:14:13 -530.007019 0.659365 BFGS: 727 16:14:13 -529.724686 0.656516 BFGS: 728 16:14:13 -529.442566 0.653676 BFGS: 729 16:14:14 -529.160764 0.650845 BFGS: 730 16:14:14 -528.879280 0.648024 BFGS: 731 16:14:15 -528.598100 0.645211 BFGS: 732 16:14:15 -528.317312 0.642403 BFGS: 733 16:14:15 -528.036756 0.639608 BFGS: 734 16:14:15 -527.756537 0.636822 BFGS: 735 16:14:15 -527.476598 0.634046 BFGS: 736 16:14:15 -527.196996 0.631278 BFGS: 737 16:14:15 -526.917692 0.628519 BFGS: 738 16:14:15 -526.638707 0.625768 BFGS: 739 16:14:16 -526.360026 0.623027 BFGS: 740 16:14:16 -526.081659 0.620294 BFGS: 741 16:14:16 -525.803600 0.617570 BFGS: 742 16:14:16 -525.526007 0.614840 BFGS: 743 16:14:16 -525.248682 0.612131 BFGS: 744 16:14:16 -524.971523 0.609433 BFGS: 745 16:14:16 -524.694710 0.606743 BFGS: 746 16:14:17 -524.418282 0.604056 BFGS: 747 16:14:17 -524.142073 0.601384 BFGS: 748 16:14:17 -523.866149 0.598720 BFGS: 749 16:14:17 -523.590549 0.596064 BFGS: 750 16:14:17 -523.315364 0.566971 BFGS: 751 16:14:18 -523.040600 0.564362 BFGS: 752 16:14:18 -522.766129 0.561762 BFGS: 753 16:14:18 -522.491965 0.559171 BFGS: 754 16:14:18 -522.218094 0.556588 BFGS: 755 16:14:18 -521.944531 0.554013 BFGS: 756 16:14:19 -521.671282 0.551446 BFGS: 757 16:14:19 -521.398330 0.548888 BFGS: 758 16:14:19 -521.125677 0.546337 BFGS: 759 16:14:19 -520.853539 0.543782 BFGS: 760 16:14:19 -520.581477 0.541248 BFGS: 761 16:14:20 -520.309721 0.538722 BFGS: 762 16:14:20 -520.038265 0.536204 BFGS: 763 16:14:20 -519.767100 0.533695 BFGS: 764 16:14:20 -519.496397 0.531162 BFGS: 765 16:14:20 -519.225822 0.528669 BFGS: 766 16:14:21 -518.955564 0.526183 BFGS: 767 16:14:21 -518.685591 0.523706 BFGS: 768 16:14:21 -518.415923 0.521236 BFGS: 769 16:14:21 -518.146692 0.518743 BFGS: 770 16:14:21 -517.877603 0.516290 BFGS: 771 16:14:21 -517.608815 0.513844 BFGS: 772 16:14:21 -517.340317 0.511406 BFGS: 773 16:14:21 -517.072115 0.508976 BFGS: 774 16:14:21 -516.804212 0.506553 BFGS: 775 16:14:21 -516.536611 0.504138 BFGS: 776 16:14:21 -516.269433 0.501729 BFGS: 777 16:14:22 -516.002408 0.499330 BFGS: 778 16:14:22 -515.735666 0.496938 BFGS: 779 16:14:22 -515.469218 0.494554 BFGS: 780 16:14:22 -515.203071 0.492177 BFGS: 781 16:14:22 -514.937304 0.489797 BFGS: 782 16:14:22 -514.671889 0.487434 BFGS: 783 16:14:22 -514.406600 0.485080 BFGS: 784 16:14:22 -514.141718 0.482709 BFGS: 785 16:14:22 -513.877009 0.480370 BFGS: 786 16:14:22 -513.612597 0.478039 BFGS: 787 16:14:22 -513.348456 0.475715 BFGS: 788 16:14:22 -513.084609 0.473399 BFGS: 789 16:14:22 -512.821058 0.471090 BFGS: 790 16:14:22 -512.557938 0.468760 BFGS: 791 16:14:23 -512.294952 0.466465 BFGS: 792 16:14:23 -512.032245 0.464178 BFGS: 793 16:14:23 -511.769829 0.461899 BFGS: 794 16:14:23 -511.507698 0.459626 BFGS: 795 16:14:23 -511.245855 0.457361 BFGS: 796 16:14:23 -510.984290 0.455102 BFGS: 797 16:14:23 -510.723139 0.452839 BFGS: 798 16:14:23 -510.462136 0.450595 BFGS: 799 16:14:23 -510.201661 0.448323 BFGS: 800 16:14:23 -509.941227 0.446093 BFGS: 801 16:14:23 -509.681074 0.443871 BFGS: 802 16:14:23 -509.421197 0.441655 BFGS: 803 16:14:23 -509.161722 0.439441 BFGS: 804 16:14:24 -508.902409 0.437240 BFGS: 805 16:14:24 -508.643381 0.435045 BFGS: 806 16:14:24 -508.384873 0.432807 BFGS: 807 16:14:24 -508.126388 0.430626 BFGS: 808 16:14:24 -507.868246 0.428441 BFGS: 809 16:14:24 -507.610384 0.426271 BFGS: 810 16:14:24 -507.352741 0.424111 BFGS: 811 16:14:24 -507.095380 0.421958 BFGS: 812 16:14:24 -506.838291 0.419812 BFGS: 813 16:14:24 -506.581589 0.417662 BFGS: 814 16:14:24 -506.325061 0.415529 BFGS: 815 16:14:24 -506.068799 0.413403 BFGS: 816 16:14:24 -505.812824 0.411283 BFGS: 817 16:14:25 -505.557278 0.409139 BFGS: 818 16:14:25 -505.301844 0.407033 BFGS: 819 16:14:25 -505.046676 0.404934 BFGS: 820 16:14:25 -504.791795 0.402842 BFGS: 821 16:14:25 -504.537179 0.400756 BFGS: 822 16:14:25 -504.283012 0.398651 BFGS: 823 16:14:25 -504.028940 0.396578 BFGS: 824 16:14:25 -503.775144 0.394512 BFGS: 825 16:14:25 -503.521622 0.392453 BFGS: 826 16:14:25 -503.268366 0.390399 BFGS: 827 16:14:25 -503.015387 0.388353 BFGS: 828 16:14:25 -502.762787 0.386312 BFGS: 829 16:14:26 -502.510344 0.384278 BFGS: 830 16:14:26 -502.258178 0.382250 BFGS: 831 16:14:26 -502.006269 0.380229 BFGS: 832 16:14:26 -501.754656 0.378214 BFGS: 833 16:14:26 -501.503445 0.376201 BFGS: 834 16:14:26 -501.252363 0.374198 BFGS: 835 16:14:26 -501.001529 0.372202 BFGS: 836 16:14:26 -500.751060 0.370195 BFGS: 837 16:14:26 -500.500766 0.368212 BFGS: 838 16:14:26 -500.250744 0.366234 BFGS: 839 16:14:27 -500.001247 0.364259 BFGS: 840 16:14:27 -499.751746 0.362294 BFGS: 841 16:14:27 -499.502530 0.360336 BFGS: 842 16:14:27 -499.253551 0.358383 BFGS: 843 16:14:27 -499.004858 0.356437 BFGS: 844 16:14:27 -498.756425 0.354497 BFGS: 845 16:14:27 -498.508254 0.352563 BFGS: 846 16:14:27 -498.260621 0.350625 BFGS: 847 16:14:28 -498.012980 0.348703 BFGS: 848 16:14:28 -497.765603 0.346787 BFGS: 849 16:14:28 -497.518484 0.344877 BFGS: 850 16:14:28 -497.271807 0.342966 BFGS: 851 16:14:28 -497.025211 0.341068 BFGS: 852 16:14:28 -496.779064 0.339173 BFGS: 853 16:14:28 -496.532999 0.337287 BFGS: 854 16:14:28 -496.287187 0.335406 BFGS: 855 16:14:28 -496.041642 0.333532 BFGS: 856 16:14:28 -495.796344 0.331663 BFGS: 857 16:14:28 -495.551323 0.329800 BFGS: 858 16:14:29 -495.306544 0.327943 BFGS: 859 16:14:29 -495.062233 0.326090 BFGS: 860 16:14:29 -494.817970 0.324245 BFGS: 861 16:14:29 -494.573985 0.322405 BFGS: 862 16:14:29 -494.330241 0.320571 BFGS: 863 16:14:29 -494.086776 0.318742 BFGS: 864 16:14:29 -493.843544 0.316920 BFGS: 865 16:14:29 -493.602048 0.291111 BFGS: 866 16:14:29 -493.359644 0.289344 BFGS: 867 16:14:29 -493.117527 0.287581 BFGS: 868 16:14:30 -492.875751 0.285804 BFGS: 869 16:14:30 -492.634144 0.284053 BFGS: 870 16:14:30 -492.392770 0.282308 BFGS: 871 16:14:30 -492.151670 0.280568 BFGS: 872 16:14:30 -491.910818 0.278834 BFGS: 873 16:14:30 -491.670573 0.277083 BFGS: 874 16:14:30 -491.428339 0.268952 BFGS: 875 16:14:30 -491.189431 0.229484 BFGS: 876 16:14:30 -490.950345 0.227819 BFGS: 877 16:14:31 -490.711528 0.226160 BFGS: 878 16:14:31 -490.472970 0.224507 BFGS: 879 16:14:31 -490.234668 0.222859 BFGS: 880 16:14:31 -489.996687 0.221208 BFGS: 881 16:14:31 -489.758895 0.219571 BFGS: 882 16:14:31 -489.521338 0.217940 BFGS: 883 16:14:31 -489.284055 0.216314 BFGS: 884 16:14:32 -489.047015 0.214693 BFGS: 885 16:14:32 -488.810229 0.213078 BFGS: 886 16:14:32 -488.573701 0.211469 BFGS: 887 16:14:32 -488.337430 0.209864 BFGS: 888 16:14:32 -488.101409 0.208265 BFGS: 889 16:14:33 -487.864447 0.243609 BFGS: 890 16:14:33 -487.630249 0.205082 BFGS: 891 16:14:33 -487.395809 0.203500 BFGS: 892 16:14:33 -487.161749 0.201917 BFGS: 893 16:14:33 -486.928010 0.200323 BFGS: 894 16:14:33 -486.694318 0.198758 BFGS: 895 16:14:33 -486.460879 0.197197 BFGS: 896 16:14:33 -486.227681 0.195642 BFGS: 897 16:14:34 -485.994741 0.194092 BFGS: 898 16:14:34 -485.762039 0.192547 BFGS: 899 16:14:34 -485.529598 0.191008 BFGS: 900 16:14:34 -485.297400 0.189473 BFGS: 901 16:14:34 -485.065659 0.187943 BFGS: 902 16:14:35 -484.833956 0.186420 BFGS: 903 16:14:35 -484.602501 0.184901 BFGS: 904 16:14:35 -484.371302 0.183387 BFGS: 905 16:14:35 -484.140344 0.181878 BFGS: 906 16:14:35 -483.909639 0.180375 BFGS: 907 16:14:35 -483.677939 0.214759 BFGS: 908 16:14:35 -483.449119 0.177383 BFGS: 909 16:14:36 -483.220077 0.175896 BFGS: 910 16:14:36 -482.991297 0.174415 BFGS: 911 16:14:36 -482.762742 0.172938 BFGS: 912 16:14:36 -482.534452 0.171467 BFGS: 913 16:14:36 -482.306386 0.170000 BFGS: 914 16:14:36 -482.078586 0.168539 BFGS: 915 16:14:37 -481.851141 0.167082 BFGS: 916 16:14:37 -481.624041 0.165612 BFGS: 917 16:14:37 -481.396943 0.164166 BFGS: 918 16:14:37 -481.170114 0.162725 BFGS: 919 16:14:37 -480.943510 0.161289 BFGS: 920 16:14:38 -480.717160 0.159858 BFGS: 921 16:14:38 -480.491239 0.158421 BFGS: 922 16:14:38 -480.265505 0.156996 BFGS: 923 16:14:38 -480.039879 0.155580 BFGS: 924 16:14:39 -479.814490 0.154169 BFGS: 925 16:14:39 -479.589341 0.152763 BFGS: 926 16:14:39 -479.364442 0.151361 BFGS: 927 16:14:39 -479.139782 0.149965 BFGS: 928 16:14:39 -478.915362 0.148573 BFGS: 929 16:14:40 -478.691184 0.147186 BFGS: 930 16:14:40 -478.467393 0.145785 BFGS: 931 16:14:40 -478.243913 0.144383 BFGS: 932 16:14:40 -478.020460 0.143011 BFGS: 933 16:14:41 -477.797243 0.141644 BFGS: 934 16:14:41 -477.574271 0.140282 BFGS: 935 16:14:41 -477.351684 0.138898 BFGS: 936 16:14:41 -477.129338 0.137529 BFGS: 937 16:14:41 -476.907083 0.136181 BFGS: 938 16:14:42 -476.685078 0.134839 BFGS: 939 16:14:42 -476.463299 0.133502 BFGS: 940 16:14:42 -476.241773 0.132169 BFGS: 941 16:14:42 -476.020478 0.130842 BFGS: 942 16:14:42 -475.799427 0.129519 BFGS: 943 16:14:42 -475.578697 0.128201 BFGS: 944 16:14:43 -475.358123 0.126889 BFGS: 945 16:14:43 -475.138027 0.125551 BFGS: 946 16:14:43 -474.917937 0.124248 BFGS: 947 16:14:43 -474.698090 0.122950 BFGS: 948 16:14:43 -474.478487 0.121657 BFGS: 949 16:14:44 -474.259118 0.120368 BFGS: 950 16:14:44 -474.039999 0.119085 BFGS: 951 16:14:44 -473.819824 0.150918 BFGS: 952 16:14:44 -473.602791 0.116532 BFGS: 953 16:14:45 -473.385861 0.115266 BFGS: 954 16:14:45 -473.169187 0.114004 BFGS: 955 16:14:45 -472.952733 0.112748 BFGS: 956 16:14:46 -472.736529 0.111496 BFGS: 957 16:14:46 -472.520557 0.110249 BFGS: 958 16:14:47 -472.304828 0.109007 BFGS: 959 16:14:47 -472.089334 0.107771 BFGS: 960 16:14:47 -471.874084 0.106539 BFGS: 961 16:14:47 -471.659063 0.105312 BFGS: 962 16:14:48 -471.444295 0.104090 BFGS: 963 16:14:48 -471.229756 0.102874 BFGS: 964 16:14:48 -471.015462 0.101662 BFGS: 965 16:14:49 -470.801404 0.100455 BFGS: 966 16:14:49 -470.587645 0.099253 BFGS: 967 16:14:50 -470.374069 0.098057 BFGS: 968 16:14:50 -470.160742 0.096865 BFGS: 969 16:14:50 -469.947650 0.095679 BFGS: 970 16:14:51 -469.734803 0.094497 BFGS: 971 16:14:51 -469.522201 0.093321 BFGS: 972 16:14:51 -469.309835 0.092151 BFGS: 973 16:14:52 -469.097717 0.090985 BFGS: 974 16:14:52 -468.885849 0.089825 BFGS: 975 16:14:53 -468.674215 0.088670 BFGS: 976 16:14:53 -468.462834 0.087520 BFGS: 977 16:14:53 -468.251695 0.086376 BFGS: 978 16:14:54 -468.040801 0.085237 BFGS: 979 16:14:54 -467.830161 0.084104 BFGS: 980 16:14:54 -467.619760 0.082976 BFGS: 981 16:14:54 -467.409619 0.081854 BFGS: 982 16:14:54 -467.199724 0.080738 BFGS: 983 16:14:54 -466.990080 0.079627 BFGS: 984 16:14:54 -466.780682 0.078522 BFGS: 985 16:14:55 -466.571544 0.077423 BFGS: 986 16:14:55 -466.362824 0.076297 BFGS: 987 16:14:55 -466.154192 0.075210 BFGS: 988 16:14:55 -465.945819 0.074129 BFGS: 989 16:14:55 -465.737701 0.073054 BFGS: 990 16:14:55 -465.529850 0.071985 BFGS: 991 16:14:55 -465.322258 0.070922 BFGS: 992 16:14:56 -465.114931 0.069866 BFGS: 993 16:14:56 -464.907867 0.068816 BFGS: 994 16:14:56 -464.701076 0.067773 BFGS: 995 16:14:56 -464.494669 0.066735 BFGS: 996 16:14:56 -464.288427 0.065705 BFGS: 997 16:14:56 -464.082442 0.064683 BFGS: 998 16:14:57 -463.876760 0.063666 BFGS: 999 16:14:57 -463.671329 0.062658 BFGS: 1000 16:14:57 -463.466210 0.061657 BFGS: 1001 16:14:57 -463.261361 0.060663 BFGS: 1002 16:14:57 -463.056820 0.059677 BFGS: 1003 16:14:58 -462.852633 0.058698 BFGS: 1004 16:14:58 -462.648691 0.057728 BFGS: 1005 16:14:58 -462.445057 0.056765 BFGS: 1006 16:14:58 -462.241735 0.055811 BFGS: 1007 16:14:58 -462.038740 0.054866 BFGS: 1008 16:14:59 -461.836074 0.053929 BFGS: 1009 16:14:59 -461.633753 0.053002 BFGS: 1010 16:14:59 -461.432037 0.052047 BFGS: 1011 16:14:59 -461.230434 0.051139 BFGS: 1012 16:14:59 -461.029375 0.050243 BFGS: 1013 16:14:59 -460.828550 0.049355 BFGS: 1014 16:15:00 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9823 16:43:46 -463.377469 0.000000 BFGS: 9824 16:43:46 -463.377469 0.000000 BFGS: 9825 16:43:46 -463.377469 0.000000 BFGS: 9826 16:43:46 -463.377469 0.000000 BFGS: 9827 16:43:46 -463.377469 0.000000 BFGS: 9828 16:43:46 -463.377469 0.000000 BFGS: 9829 16:43:46 -463.377469 0.000000 BFGS: 9830 16:43:46 -463.377469 0.000000 BFGS: 9831 16:43:46 -463.377469 0.000000 BFGS: 9832 16:43:47 -463.377469 0.000000 BFGS: 9833 16:43:47 -463.377469 0.000000 BFGS: 9834 16:43:47 -463.377469 0.000000 BFGS: 9835 16:43:47 -463.377469 0.000000 BFGS: 9836 16:43:47 -463.377469 0.000000 BFGS: 9837 16:43:47 -463.377469 0.000000 BFGS: 9838 16:43:47 -463.377469 0.000000 BFGS: 9839 16:43:47 -463.377469 0.000000 BFGS: 9840 16:43:47 -463.377469 0.000000 BFGS: 9841 16:43:47 -463.377469 0.000000 BFGS: 9842 16:43:47 -463.377469 0.000000 BFGS: 9843 16:43:47 -463.377469 0.000000 BFGS: 9844 16:43:47 -463.377469 0.000000 BFGS: 9845 16:43:47 -463.377469 0.000000 BFGS: 9846 16:43:47 -463.377469 0.000000 BFGS: 9847 16:43:47 -463.377469 0.000000 BFGS: 9848 16:43:47 -463.377469 0.000000 BFGS: 9849 16:43:47 -463.377469 0.000000 BFGS: 9850 16:43:48 -463.377469 0.000000 BFGS: 9851 16:43:48 -463.377469 0.000000 BFGS: 9852 16:43:48 -463.377469 0.000000 BFGS: 9853 16:43:48 -463.377469 0.000000 BFGS: 9854 16:43:48 -463.377469 0.000000 BFGS: 9855 16:43:48 -463.377469 0.000000 BFGS: 9856 16:43:48 -463.377469 0.000000 BFGS: 9857 16:43:48 -463.377469 0.000000 BFGS: 9858 16:43:48 -463.377469 0.000000 BFGS: 9859 16:43:48 -463.377469 0.000000 BFGS: 9860 16:43:48 -463.377469 0.000000 BFGS: 9861 16:43:48 -463.378859 0.056791 BFGS: 9862 16:43:48 -463.377469 0.000000 BFGS: 9863 16:43:48 -463.377469 0.000000 BFGS: 9864 16:43:48 -463.377469 0.000000 BFGS: 9865 16:43:48 -463.377469 0.000000 BFGS: 9866 16:43:49 -463.377469 0.000000 BFGS: 9867 16:43:49 -463.377469 0.000000 BFGS: 9868 16:43:49 -463.377469 0.000000 BFGS: 9869 16:43:49 -463.377469 0.000000 BFGS: 9870 16:43:49 -463.377469 0.000000 BFGS: 9871 16:43:49 -463.377469 0.000000 BFGS: 9872 16:43:49 -463.377469 0.000000 BFGS: 9873 16:43:49 -463.377469 0.000000 BFGS: 9874 16:43:49 -463.377469 0.000000 BFGS: 9875 16:43:49 -463.378859 0.056791 BFGS: 9876 16:43:49 -463.377469 0.000000 BFGS: 9877 16:43:49 -463.377469 0.000000 BFGS: 9878 16:43:49 -463.377469 0.000000 BFGS: 9879 16:43:50 -463.377469 0.000000 BFGS: 9880 16:43:50 -463.377469 0.000000 BFGS: 9881 16:43:50 -463.377469 0.000000 BFGS: 9882 16:43:50 -463.377469 0.000000 BFGS: 9883 16:43:50 -463.377469 0.000000 BFGS: 9884 16:43:50 -463.377469 0.000000 BFGS: 9885 16:43:50 -463.377469 0.000000 BFGS: 9886 16:43:50 -463.377469 0.000000 BFGS: 9887 16:43:50 -463.377469 0.000000 BFGS: 9888 16:43:50 -463.377469 0.000000 BFGS: 9889 16:43:50 -463.377469 0.000000 BFGS: 9890 16:43:50 -463.377469 0.000000 BFGS: 9891 16:43:50 -463.377469 0.000000 BFGS: 9892 16:43:51 -463.377469 0.000000 BFGS: 9893 16:43:51 -463.377469 0.000000 BFGS: 9894 16:43:51 -463.377469 0.000000 BFGS: 9895 16:43:51 -463.377469 0.000000 BFGS: 9896 16:43:51 -463.377469 0.000000 BFGS: 9897 16:43:51 -463.377469 0.000000 BFGS: 9898 16:43:51 -463.377469 0.000000 BFGS: 9899 16:43:51 -463.377469 0.000000 BFGS: 9900 16:43:51 -463.377469 0.000000 BFGS: 9901 16:43:51 -463.377469 0.000000 BFGS: 9902 16:43:52 -463.377469 0.000000 BFGS: 9903 16:43:52 -463.377469 0.000000 BFGS: 9904 16:43:52 -463.377469 0.000000 BFGS: 9905 16:43:52 -463.377469 0.000000 BFGS: 9906 16:43:52 -463.377469 0.000000 BFGS: 9907 16:43:52 -463.377469 0.000000 BFGS: 9908 16:43:52 -463.377469 0.000000 BFGS: 9909 16:43:52 -463.377469 0.000000 BFGS: 9910 16:43:52 -463.377469 0.000000 BFGS: 9911 16:43:52 -463.377469 0.000000 BFGS: 9912 16:43:53 -463.377469 0.000000 BFGS: 9913 16:43:53 -463.377469 0.000000 BFGS: 9914 16:43:53 -463.377469 0.000000 BFGS: 9915 16:43:53 -463.377469 0.000000 BFGS: 9916 16:43:53 -463.377469 0.000000 BFGS: 9917 16:43:53 -463.377469 0.000000 BFGS: 9918 16:43:53 -463.377469 0.000000 BFGS: 9919 16:43:53 -463.377469 0.000000 BFGS: 9920 16:43:53 -463.377469 0.000000 BFGS: 9921 16:43:53 -463.377469 0.000000 BFGS: 9922 16:43:53 -463.377469 0.000000 BFGS: 9923 16:43:53 -463.377469 0.000000 BFGS: 9924 16:43:54 -463.377469 0.000000 BFGS: 9925 16:43:54 -463.377469 0.000000 BFGS: 9926 16:43:54 -463.377469 0.000000 BFGS: 9927 16:43:54 -463.377469 0.000000 BFGS: 9928 16:43:54 -463.377469 0.000000 BFGS: 9929 16:43:54 -463.377469 0.000000 BFGS: 9930 16:43:54 -463.377469 0.000000 BFGS: 9931 16:43:54 -463.377469 0.000000 BFGS: 9932 16:43:54 -463.377469 0.000000 BFGS: 9933 16:43:54 -463.377469 0.000000 BFGS: 9934 16:43:54 -463.377469 0.000000 BFGS: 9935 16:43:54 -463.377469 0.000000 BFGS: 9936 16:43:54 -463.377469 0.000000 BFGS: 9937 16:43:55 -463.377469 0.000000 BFGS: 9938 16:43:55 -463.377469 0.000000 BFGS: 9939 16:43:55 -463.377469 0.000000 BFGS: 9940 16:43:55 -463.377469 0.000000 BFGS: 9941 16:43:55 -463.377469 0.000000 BFGS: 9942 16:43:55 -463.377469 0.000000 BFGS: 9943 16:43:55 -463.377469 0.000000 BFGS: 9944 16:43:55 -463.377469 0.000000 BFGS: 9945 16:43:55 -463.377469 0.000000 BFGS: 9946 16:43:55 -463.377469 0.000000 BFGS: 9947 16:43:56 -463.377469 0.000000 BFGS: 9948 16:43:56 -463.377469 0.000000 BFGS: 9949 16:43:56 -463.377469 0.000000 BFGS: 9950 16:43:56 -463.377469 0.000000 BFGS: 9951 16:43:56 -463.377469 0.000000 BFGS: 9952 16:43:56 -463.377469 0.000000 BFGS: 9953 16:43:56 -463.377469 0.000000 BFGS: 9954 16:43:56 -463.377469 0.000000 BFGS: 9955 16:43:56 -463.377469 0.000000 BFGS: 9956 16:43:56 -463.377469 0.000000 BFGS: 9957 16:43:56 -463.377469 0.000000 BFGS: 9958 16:43:56 -463.377469 0.000000 BFGS: 9959 16:43:57 -463.377469 0.000000 BFGS: 9960 16:43:57 -463.377469 0.000000 BFGS: 9961 16:43:57 -463.377469 0.000000 BFGS: 9962 16:43:57 -463.377469 0.000000 BFGS: 9963 16:43:57 -463.377469 0.000000 BFGS: 9964 16:43:57 -463.377469 0.000000 BFGS: 9965 16:43:57 -463.377469 0.000000 BFGS: 9966 16:43:57 -463.377469 0.000000 BFGS: 9967 16:43:57 -463.377469 0.000000 BFGS: 9968 16:43:57 -463.377469 0.000000 BFGS: 9969 16:43:57 -463.377469 0.000000 BFGS: 9970 16:43:58 -463.377469 0.000000 BFGS: 9971 16:43:58 -463.377469 0.000000 BFGS: 9972 16:43:58 -463.377469 0.000000 BFGS: 9973 16:43:58 -463.377469 0.000000 BFGS: 9974 16:43:58 -463.377469 0.000000 BFGS: 9975 16:43:58 -463.377469 0.000000 BFGS: 9976 16:43:58 -463.377469 0.000000 BFGS: 9977 16:43:58 -463.378859 0.056791 BFGS: 9978 16:43:58 -463.377469 0.000000 BFGS: 9979 16:43:58 -463.377469 0.000000 BFGS: 9980 16:43:59 -463.377469 0.000000 BFGS: 9981 16:43:59 -463.377469 0.000000 BFGS: 9982 16:43:59 -463.377469 0.000000 BFGS: 9983 16:43:59 -463.377469 0.000000 BFGS: 9984 16:43:59 -463.377469 0.000000 BFGS: 9985 16:43:59 -463.377469 0.000000 BFGS: 9986 16:44:00 -463.377469 0.000000 BFGS: 9987 16:44:00 -463.377469 0.000000 BFGS: 9988 16:44:00 -463.377469 0.000000 BFGS: 9989 16:44:00 -463.377469 0.000000 BFGS: 9990 16:44:00 -463.377469 0.000000 BFGS: 9991 16:44:00 -463.377469 0.000000 BFGS: 9992 16:44:00 -463.377469 0.000000 BFGS: 9993 16:44:00 -463.377469 0.000000 BFGS: 9994 16:44:00 -463.377469 0.000000 BFGS: 9995 16:44:01 -463.377469 0.000000 BFGS: 9996 16:44:01 -463.377469 0.000000 BFGS: 9997 16:44:01 -463.377469 0.000000 BFGS: 9998 16:44:01 -463.377469 0.000000 BFGS: 9999 16:44:01 -463.377469 0.000000 BFGS: 10000 16:44:01 -463.377469 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.6154034362054345e-08 eV/Angstrom Maximum stress component: 1.5144716521434327e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[8.08024982e-28 6.80147401e-01 0.00000000e+00] [5.00000000e-01 1.80147401e-01 1.00000000e+00] [0.00000000e+00 3.19852599e-01 4.29489770e-28] [5.00000000e-01 8.19852599e-01 1.00000000e+00] [1.15225568e-14 2.17919001e-01 5.00000000e-01] [5.00000000e-01 7.17919001e-01 5.00000000e-01] [1.15216237e-14 7.82080999e-01 5.00000000e-01] [5.00000000e-01 2.82080999e-01 5.00000000e-01] [6.78088113e-01 0.00000000e+00 7.35260014e-01] [3.21911887e-01 5.02411573e-29 2.64739986e-01] [1.78088113e-01 5.00000000e-01 7.35260014e-01] [8.21911887e-01 5.00000000e-01 2.64739986e-01] [9.53802091e-01 0.00000000e+00 1.28053508e-01] [4.61979093e-02 0.00000000e+00 8.71946492e-01] [4.53802091e-01 5.00000000e-01 1.28053508e-01] [5.46197909e-01 5.00000000e-01 8.71946492e-01] [5.43144809e-01 1.70996045e-31 8.02589865e-01] [4.56855191e-01 1.90843801e-32 1.97410135e-01] [4.31448090e-02 5.00000000e-01 8.02589865e-01] [9.56855191e-01 5.00000000e-01 1.97410135e-01] [9.09843532e-01 1.87285942e-01 6.05660850e-01] [9.01564679e-02 1.87285942e-01 3.94339150e-01] [4.09843532e-01 6.87285942e-01 6.05660850e-01] [5.90156468e-01 6.87285942e-01 3.94339150e-01] [9.01564679e-02 8.12714058e-01 3.94339150e-01] [9.09843532e-01 8.12714058e-01 6.05660850e-01] [5.90156468e-01 3.12714058e-01 3.94339150e-01] [4.09843532e-01 3.12714058e-01 6.05660850e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [3.05978227e-01 1.31300535e-31 4.35827225e-01] [6.94021773e-01 7.63375203e-34 5.64172775e-01] [8.05978227e-01 5.00000000e-01 4.35827225e-01] [1.94021773e-01 5.00000000e-01 5.64172775e-01] [1.89321990e-01 1.22140032e-31 7.47060065e-01] [8.10678010e-01 6.64136426e-32 2.52939935e-01] [6.89321990e-01 5.00000000e-01 7.47060065e-01] [3.10678010e-01 5.00000000e-01 2.52939935e-01] [2.59742361e-01 2.02215573e-01 9.27378034e-01] [7.40257639e-01 2.02215573e-01 7.26219663e-02] [7.59742361e-01 7.02215573e-01 9.27378034e-01] [2.40257639e-01 7.02215573e-01 7.26219663e-02] [7.40257639e-01 7.97784427e-01 7.26219663e-02] [2.59742361e-01 7.97784427e-01 9.27378034e-01] [2.40257639e-01 2.97784427e-01 7.26219663e-02] [7.59742361e-01 2.97784427e-01 9.27378034e-01] [3.26200043e-01 8.16458539e-01 7.17805484e-01] [6.73799957e-01 8.16458539e-01 2.82194516e-01] [8.26200043e-01 3.16458539e-01 7.17805484e-01] [1.73799957e-01 3.16458539e-01 2.82194516e-01] [6.73799957e-01 1.83541461e-01 2.82194516e-01] [3.26200043e-01 1.83541461e-01 7.17805484e-01] [1.73799957e-01 6.83541461e-01 2.82194516e-01] [8.26200043e-01 6.83541461e-01 7.17805484e-01]] cellpar = Cell([[32.681624056857316, 7.408053373357591e-17, -2.280455545118586], [5.405515394058843e-17, 16.146649249784407, -1.7330446942429435e-16], [-27.772201973323995, -2.121189200182183e-16, 20.06345055124833]]) forces = [[-2.15341031e-26 -6.43238591e-09 6.90397871e-26] [-2.15341031e-26 -6.43238591e-09 6.90397871e-26] [ 2.15341031e-26 6.43238591e-09 -6.90397871e-26] [ 2.15341031e-26 6.43238591e-09 -6.90397871e-26] [-8.29628929e-27 -2.47815913e-09 2.65984630e-26] [-8.29628929e-27 -2.47815913e-09 2.65984630e-26] [ 8.29628929e-27 2.47815913e-09 -2.65984630e-26] [ 8.29628929e-27 2.47815913e-09 -2.65984630e-26] [-3.57247859e-09 -7.24838396e-26 8.07295633e-09] [ 3.57247859e-09 7.24838396e-26 -8.07295633e-09] [-3.57247859e-09 -7.24838396e-26 8.07295633e-09] [ 3.57247859e-09 7.24838396e-26 -8.07295633e-09] [ 6.91878545e-10 -2.08681405e-27 3.95863282e-10] [-6.91878545e-10 2.08681405e-27 -3.95863282e-10] [ 6.91878545e-10 -2.08681405e-27 3.95863282e-10] [-6.91878545e-10 2.08681405e-27 -3.95863282e-10] [-1.70396582e-10 -4.86731477e-28 2.41004055e-11] [ 1.70396582e-10 4.86731477e-28 -2.41004055e-11] [-1.70396582e-10 -4.86731477e-28 2.41004055e-11] [ 1.70396582e-10 4.86731477e-28 -2.41004055e-11] [ 6.00343034e-09 2.05724803e-09 1.34204788e-09] [-6.00343034e-09 2.05724803e-09 -1.34204788e-09] [ 6.00343034e-09 2.05724803e-09 1.34204788e-09] [-6.00343034e-09 2.05724803e-09 -1.34204788e-09] [-6.00343034e-09 -2.05724803e-09 -1.34204788e-09] [ 6.00343034e-09 -2.05724803e-09 1.34204788e-09] [-6.00343034e-09 -2.05724803e-09 -1.34204788e-09] [ 6.00343034e-09 -2.05724803e-09 1.34204788e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.56142901e-09 1.49493675e-26 1.49851920e-10] [-9.56142901e-09 -1.49493675e-26 -1.49851920e-10] [ 9.56142901e-09 1.49493675e-26 1.49851920e-10] [-9.56142901e-09 -1.49493675e-26 -1.49851920e-10] [-2.62892137e-09 -2.19687514e-25 2.61540344e-08] [ 2.62892137e-09 2.19687514e-25 -2.61540344e-08] [-2.62892137e-09 -2.19687514e-25 2.61540344e-08] [ 2.62892137e-09 2.19687514e-25 -2.61540344e-08] [ 8.36685296e-09 -5.00756428e-09 -1.06444336e-08] [-8.36685296e-09 -5.00756428e-09 1.06444336e-08] [ 8.36685296e-09 -5.00756428e-09 -1.06444336e-08] [-8.36685296e-09 -5.00756428e-09 1.06444336e-08] [-8.36685296e-09 5.00756428e-09 1.06444336e-08] [ 8.36685296e-09 5.00756428e-09 -1.06444336e-08] [-8.36685296e-09 5.00756428e-09 1.06444336e-08] [ 8.36685296e-09 5.00756428e-09 -1.06444336e-08] [-3.51481582e-09 -9.18801186e-09 2.76068046e-09] [ 3.51481582e-09 -9.18801186e-09 -2.76068046e-09] [-3.51481582e-09 -9.18801186e-09 2.76068046e-09] [ 3.51481582e-09 -9.18801186e-09 -2.76068046e-09] [ 3.51481582e-09 9.18801186e-09 -2.76068046e-09] [-3.51481582e-09 9.18801186e-09 2.76068046e-09] [ 3.51481582e-09 9.18801186e-09 -2.76068046e-09] [-3.51481582e-09 9.18801186e-09 2.76068046e-09]] stress = [ 1.22640678e-10 1.21189306e-10 1.51447165e-10 2.03910082e-28 -7.21757362e-12 -3.35967101e-28] energy per atom = -8.581064240570653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0