element(s): ['S'] AFLOW prototype label: A_oF128_70_4h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['34.1558', '0.95993067', '0.076247665', '0.2212178', '0.49993077', '0.25081987', '0.84636838', '0.4301017', '0.37385657', '0.75117391', '0.095226175', '0.62185584', '0.90365716', '0.071684784', '0.37596804'] Parameter values for parameter set 1: ['25.0129', '0.49370125', '0.38439765', '0.54949586', '0.70629971', '0.10332613', '0.92503906', '0.78913871', '0.5354127', '0.99559664', '0.73680854', '0.44552468', '0.8699365', '0.66513164', '0.53185615'] Parameter values for parameter set 2: ['25.4018', '0.50089364', '0.39427127', '0.0486802', '0.70393681', '0.60344926', '0.92619683', '0.78476999', '0.53454426', '0.99610122', '0.73442503', '0.45067305', '0.8730938', '0.6621998', '0.53407615'] Parameter values for parameter set 3: ['31.043', '0.50279612', '0.057210965', '0.84361895', '0.31255776', '0.90037401', '0.21905628', '0.31240393', '0.45268347', '0.21883364', '0.68743658', '0.069979233', '0.093444906', '0.31210375', '0.73032021'] model name: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.37506923 0.62418013 0.8462178 ] [0.4448983 0.00114343 0.97136838] [0.77977383 0.75314416 0.87617391] [0.80331522 0.99903196 0.02865716]] spacegroup = 70 cell = [[32.7872, 0, 0], [0, 2.6043, 0], [0, 0, 34.1558]] ========================================= Step Time Energy fmax BFGS: 0 15:23:51 -289.888099 2.2155 BFGS: 1 15:23:51 -297.697252 2.0625 BFGS: 2 15:23:52 -308.825264 1.8856 BFGS: 3 15:23:52 -316.357420 1.9400 BFGS: 4 15:23:52 -312.395334 4.5796 BFGS: 5 15:23:52 -317.550710 1.5779 BFGS: 6 15:23:52 -317.638077 1.2936 BFGS: 7 15:23:52 -317.939573 0.5079 BFGS: 8 15:23:52 -317.968335 0.5522 BFGS: 9 15:23:52 -318.024420 0.5065 BFGS: 10 15:23:52 -318.181457 0.5386 BFGS: 11 15:23:52 -318.531633 0.5417 BFGS: 12 15:23:52 -318.868625 0.5416 BFGS: 13 15:23:52 -318.876346 0.4710 BFGS: 14 15:23:52 -318.898609 0.4780 BFGS: 15 15:23:53 -318.909512 0.3800 BFGS: 16 15:23:53 -318.957784 0.2738 BFGS: 17 15:23:53 -319.004367 0.3737 BFGS: 18 15:23:53 -318.821392 0.4324 BFGS: 19 15:23:53 -318.919408 0.4709 BFGS: 20 15:23:53 -318.964918 0.5053 BFGS: 21 15:23:53 -319.190548 0.5235 BFGS: 22 15:23:53 -319.047657 0.5297 BFGS: 23 15:23:53 -319.085940 0.5380 BFGS: 24 15:23:53 -319.125547 0.5321 BFGS: 25 15:23:53 -319.250697 0.5197 BFGS: 26 15:23:54 -319.287949 0.4617 BFGS: 27 15:23:54 -319.272524 0.4262 BFGS: 28 15:23:54 -319.313259 0.2909 BFGS: 29 15:23:54 -319.292239 0.2533 BFGS: 30 15:23:54 -319.313656 0.2932 BFGS: 31 15:23:54 -319.301832 0.3472 BFGS: 32 15:23:54 -319.316058 0.4061 BFGS: 33 15:23:54 -319.459506 0.4450 BFGS: 34 15:23:54 -319.474043 0.5130 BFGS: 35 15:23:54 -319.488629 0.5591 BFGS: 36 15:23:54 -319.503733 0.5944 BFGS: 37 15:23:54 -319.519516 0.6215 BFGS: 38 15:23:54 -319.536025 0.6429 BFGS: 39 15:23:55 -319.553259 0.6600 BFGS: 40 15:23:55 -319.571196 0.6738 BFGS: 41 15:23:55 -319.589798 0.6850 BFGS: 42 15:23:55 -319.609023 0.6940 BFGS: 43 15:23:55 -319.628827 0.7013 BFGS: 44 15:23:55 -319.649163 0.7069 BFGS: 45 15:23:55 -319.661871 0.7103 BFGS: 46 15:23:55 -319.683132 0.7120 BFGS: 47 15:23:55 -319.704816 0.7130 BFGS: 48 15:23:55 -319.726871 0.7131 BFGS: 49 15:23:55 -319.749875 0.7124 BFGS: 50 15:23:56 -319.772364 0.7100 BFGS: 51 15:23:56 -319.795149 0.7072 BFGS: 52 15:23:56 -319.818110 0.7023 BFGS: 53 15:23:56 -319.842150 0.6988 BFGS: 54 15:23:56 -319.866195 0.6939 BFGS: 55 15:23:56 -319.890242 0.6881 BFGS: 56 15:23:56 -319.914291 0.6812 BFGS: 57 15:23:56 -319.938332 0.6736 BFGS: 58 15:23:56 -319.962350 0.6651 BFGS: 59 15:23:56 -319.982946 0.6556 BFGS: 60 15:23:56 -320.043422 0.6490 BFGS: 61 15:23:56 -320.065235 0.6314 BFGS: 62 15:23:57 -320.086983 0.6144 BFGS: 63 15:23:57 -320.108660 0.5981 BFGS: 64 15:23:57 -320.130243 0.5823 BFGS: 65 15:23:57 -320.158965 0.5677 BFGS: 66 15:23:57 -320.187797 0.5540 BFGS: 67 15:23:57 -320.209742 0.5399 BFGS: 68 15:23:57 -320.231450 0.5249 BFGS: 69 15:23:57 -320.255084 0.5098 BFGS: 70 15:23:57 -320.232351 0.4909 BFGS: 71 15:23:57 -320.253078 0.4730 BFGS: 72 15:23:57 -320.273600 0.4544 BFGS: 73 15:23:57 -320.293916 0.4356 BFGS: 74 15:23:58 -320.308795 0.4170 BFGS: 75 15:23:58 -320.329757 0.4027 BFGS: 76 15:23:58 -320.350394 0.3861 BFGS: 77 15:23:58 -320.370737 0.3684 BFGS: 78 15:23:58 -320.297757 0.3502 BFGS: 79 15:23:58 -320.277038 0.3183 BFGS: 80 15:23:58 -320.294326 0.2871 BFGS: 81 15:23:58 -320.311501 0.2771 BFGS: 82 15:23:58 -320.337008 0.2679 BFGS: 83 15:23:58 -320.397305 0.2773 BFGS: 84 15:23:58 -320.413261 0.2909 BFGS: 85 15:23:59 -320.429099 0.3043 BFGS: 86 15:23:59 -320.444873 0.3174 BFGS: 87 15:23:59 -320.460608 0.3299 BFGS: 88 15:23:59 -320.476321 0.3420 BFGS: 89 15:23:59 -320.492026 0.3537 BFGS: 90 15:23:59 -320.540383 0.3551 BFGS: 91 15:23:59 -320.555857 0.3631 BFGS: 92 15:23:59 -320.571341 0.3724 BFGS: 93 15:23:59 -320.586854 0.3821 BFGS: 94 15:23:59 -320.602410 0.3917 BFGS: 95 15:23:59 -320.618019 0.4012 BFGS: 96 15:24:00 -320.633691 0.4105 BFGS: 97 15:24:00 -320.649437 0.4196 BFGS: 98 15:24:00 -320.665264 0.4285 BFGS: 99 15:24:00 -320.682301 0.4368 BFGS: 100 15:24:00 -320.698318 0.4451 BFGS: 101 15:24:00 -320.714445 0.4533 BFGS: 102 15:24:00 -320.730691 0.4613 BFGS: 103 15:24:00 -320.844576 0.4581 BFGS: 104 15:24:00 -320.860763 0.4631 BFGS: 105 15:24:01 -320.877008 0.4684 BFGS: 106 15:24:01 -320.893334 0.4738 BFGS: 107 15:24:01 -320.909756 0.4791 BFGS: 108 15:24:01 -320.926286 0.4843 BFGS: 109 15:24:01 -320.953326 0.4873 BFGS: 110 15:24:01 -320.969828 0.4918 BFGS: 111 15:24:01 -320.986973 0.4962 BFGS: 112 15:24:01 -321.039384 0.4989 BFGS: 113 15:24:01 -321.067565 0.5038 BFGS: 114 15:24:01 -321.082823 0.5078 BFGS: 115 15:24:01 -321.098256 0.5114 BFGS: 116 15:24:01 -321.135367 0.5110 BFGS: 117 15:24:02 -321.150981 0.5121 BFGS: 118 15:24:02 -321.166856 0.5139 BFGS: 119 15:24:02 -321.183017 0.5160 BFGS: 120 15:24:02 -321.199483 0.5180 BFGS: 121 15:24:02 -321.234235 0.5202 BFGS: 122 15:24:02 -321.249608 0.5193 BFGS: 123 15:24:02 -321.267191 0.5188 BFGS: 124 15:24:02 -321.316234 0.5156 BFGS: 125 15:24:02 -321.333344 0.5139 BFGS: 126 15:24:02 -321.350876 0.5127 BFGS: 127 15:24:02 -321.389646 0.5093 BFGS: 128 15:24:02 -321.408139 0.5080 BFGS: 129 15:24:03 -321.433326 0.5144 BFGS: 130 15:24:03 -321.463246 0.5196 BFGS: 131 15:24:03 -321.483052 0.5240 BFGS: 132 15:24:03 -321.503318 0.5289 BFGS: 133 15:24:03 -321.523991 0.5338 BFGS: 134 15:24:03 -321.544705 0.5384 BFGS: 135 15:24:03 -321.606114 0.5370 BFGS: 136 15:24:03 -321.625894 0.5385 BFGS: 137 15:24:03 -321.645482 0.5445 BFGS: 138 15:24:03 -321.670210 0.5463 BFGS: 139 15:24:03 -321.690015 0.5474 BFGS: 140 15:24:04 -321.709935 0.5490 BFGS: 141 15:24:04 -321.729977 0.5507 BFGS: 142 15:24:04 -321.750138 0.5522 BFGS: 143 15:24:04 -321.785129 0.5525 BFGS: 144 15:24:04 -321.802399 0.5486 BFGS: 145 15:24:04 -321.819726 0.5453 BFGS: 146 15:24:04 -321.837115 0.5421 BFGS: 147 15:24:04 -321.851062 0.5395 BFGS: 148 15:24:04 -321.863201 0.5384 BFGS: 149 15:24:04 -321.872573 0.5399 BFGS: 150 15:24:04 -321.889860 0.5380 BFGS: 151 15:24:04 -321.889101 0.5351 BFGS: 152 15:24:05 -321.906526 0.5300 BFGS: 153 15:24:05 -321.923847 0.5242 BFGS: 154 15:24:05 -321.941068 0.5178 BFGS: 155 15:24:05 -321.958192 0.5111 BFGS: 156 15:24:05 -321.975218 0.5042 BFGS: 157 15:24:05 -321.992145 0.4971 BFGS: 158 15:24:05 -322.008971 0.4900 BFGS: 159 15:24:05 -322.025695 0.4827 BFGS: 160 15:24:05 -322.042314 0.4754 BFGS: 161 15:24:05 -322.048859 0.4721 BFGS: 162 15:24:05 -322.065594 0.4605 BFGS: 163 15:24:06 -322.081847 0.4512 BFGS: 164 15:24:06 -322.089255 0.4452 BFGS: 165 15:24:06 -322.105613 0.4327 BFGS: 166 15:24:06 -322.121430 0.4204 BFGS: 167 15:24:06 -322.137707 0.4077 BFGS: 168 15:24:06 -322.153721 0.3960 BFGS: 169 15:24:06 -322.169504 0.3849 BFGS: 170 15:24:06 -322.185073 0.3744 BFGS: 171 15:24:06 -322.200441 0.3642 BFGS: 172 15:24:06 -322.215617 0.3545 BFGS: 173 15:24:06 -322.230607 0.3450 BFGS: 174 15:24:06 -322.245416 0.3359 BFGS: 175 15:24:07 -322.260046 0.3270 BFGS: 176 15:24:07 -322.274503 0.3184 BFGS: 177 15:24:07 -322.288788 0.3101 BFGS: 178 15:24:07 -322.302905 0.3021 BFGS: 179 15:24:07 -322.316855 0.2943 BFGS: 180 15:24:07 -322.330641 0.2868 BFGS: 181 15:24:07 -322.344265 0.2795 BFGS: 182 15:24:07 -322.357729 0.2725 BFGS: 183 15:24:07 -322.370782 0.2654 BFGS: 184 15:24:07 -322.384278 0.2559 BFGS: 185 15:24:07 -322.397508 0.2462 BFGS: 186 15:24:08 -322.410868 0.2363 BFGS: 187 15:24:08 -322.423933 0.2281 BFGS: 188 15:24:08 -322.436748 0.2209 BFGS: 189 15:24:08 -322.449340 0.2144 BFGS: 190 15:24:08 -322.461727 0.2084 BFGS: 191 15:24:08 -322.473921 0.2028 BFGS: 192 15:24:08 -322.485929 0.1975 BFGS: 193 15:24:08 -322.497758 0.1925 BFGS: 194 15:24:08 -322.509415 0.1878 BFGS: 195 15:24:08 -322.520902 0.1833 BFGS: 196 15:24:09 -322.532226 0.1791 BFGS: 197 15:24:09 -322.543389 0.1750 BFGS: 198 15:24:09 -322.554394 0.1711 BFGS: 199 15:24:09 -322.565245 0.1673 BFGS: 200 15:24:09 -322.575945 0.1640 BFGS: 201 15:24:09 -322.586496 0.1614 BFGS: 202 15:24:09 -322.596901 0.1588 BFGS: 203 15:24:09 -322.607162 0.1562 BFGS: 204 15:24:09 -322.617281 0.1537 BFGS: 205 15:24:09 -322.627261 0.1512 BFGS: 206 15:24:10 -322.637103 0.1488 BFGS: 207 15:24:10 -322.646809 0.1463 BFGS: 208 15:24:10 -322.656382 0.1439 BFGS: 209 15:24:10 -322.665823 0.1416 BFGS: 210 15:24:10 -322.705595 0.1322 BFGS: 211 15:24:10 -322.717060 0.1175 BFGS: 212 15:24:10 -322.727802 0.1080 BFGS: 213 15:24:10 -322.738058 0.1013 BFGS: 214 15:24:10 -322.779779 0.1020 BFGS: 215 15:24:10 -322.789711 0.0997 BFGS: 216 15:24:10 -322.799238 0.0978 BFGS: 217 15:24:11 -322.792828 0.0868 BFGS: 218 15:24:11 -322.802360 0.0847 BFGS: 219 15:24:11 -322.811581 0.0836 BFGS: 220 15:24:11 -322.820514 0.0827 BFGS: 221 15:24:11 -322.829175 0.0817 BFGS: 222 15:24:11 -322.837575 0.0806 BFGS: 223 15:24:11 -322.845724 0.0794 BFGS: 224 15:24:11 -322.853629 0.0779 BFGS: 225 15:24:11 -322.863195 0.0781 BFGS: 226 15:24:11 -322.881509 0.0850 BFGS: 227 15:24:11 -322.888436 0.0821 BFGS: 228 15:24:11 -322.895148 0.0796 BFGS: 229 15:24:12 -322.901654 0.0772 BFGS: 230 15:24:12 -322.907960 0.0750 BFGS: 231 15:24:12 -322.914053 0.0728 BFGS: 232 15:24:12 -322.919967 0.0707 BFGS: 233 15:24:12 -322.925688 0.0687 BFGS: 234 15:24:12 -322.948029 0.0668 BFGS: 235 15:24:12 -322.953202 0.0653 BFGS: 236 15:24:12 -322.958199 0.0636 BFGS: 237 15:24:12 -322.963012 0.0618 BFGS: 238 15:24:12 -322.967638 0.0600 BFGS: 239 15:24:12 -322.972073 0.0596 BFGS: 240 15:24:13 -322.969679 0.0613 BFGS: 241 15:24:13 -322.973692 0.0626 BFGS: 242 15:24:13 -322.977517 0.0640 BFGS: 243 15:24:13 -322.981155 0.0653 BFGS: 244 15:24:13 -323.015054 0.0895 BFGS: 245 15:24:13 -323.017001 0.0706 BFGS: 246 15:24:13 -323.026308 0.0584 BFGS: 247 15:24:13 -323.030710 0.0686 BFGS: 248 15:24:13 -323.046628 0.0837 BFGS: 249 15:24:13 -323.052504 0.0880 BFGS: 250 15:24:13 -323.050983 0.0831 BFGS: 251 15:24:13 -323.059462 0.0861 BFGS: 252 15:24:14 -323.053138 0.0796 BFGS: 253 15:24:14 -323.051718 0.0758 BFGS: 254 15:24:14 -323.069730 0.0800 BFGS: 255 15:24:14 -323.063480 0.0699 BFGS: 256 15:24:14 -323.055622 0.0933 BFGS: 257 15:24:14 -323.084973 0.2370 BFGS: 258 15:24:14 -323.050874 0.2032 BFGS: 259 15:24:14 -323.046824 0.0874 BFGS: 260 15:24:14 -323.046561 0.1186 BFGS: 261 15:24:14 -323.048592 0.1261 BFGS: 262 15:24:15 -323.050897 0.1124 BFGS: 263 15:24:15 -323.052328 0.0801 BFGS: 264 15:24:15 -323.066283 0.0522 BFGS: 265 15:24:15 -323.067038 0.0375 BFGS: 266 15:24:15 -323.064468 0.0541 BFGS: 267 15:24:15 -323.064970 0.0586 BFGS: 268 15:24:15 -323.008513 0.1058 BFGS: 269 15:24:15 -323.040846 0.0643 BFGS: 270 15:24:15 -323.057629 0.0529 BFGS: 271 15:24:15 -323.058548 0.0523 BFGS: 272 15:24:15 -323.042702 0.0510 BFGS: 273 15:24:15 -323.043346 0.0471 BFGS: 274 15:24:16 -323.028486 0.0318 BFGS: 275 15:24:16 -323.060818 0.0367 BFGS: 276 15:24:16 -323.043898 0.0376 BFGS: 277 15:24:16 -323.044758 0.0335 BFGS: 278 15:24:16 -323.070297 0.0687 BFGS: 279 15:24:16 -323.071893 0.0432 BFGS: 280 15:24:16 -323.054557 0.0412 BFGS: 281 15:24:16 -323.055244 0.0382 BFGS: 282 15:24:16 -323.056924 0.0607 BFGS: 283 15:24:16 -323.073439 0.0374 BFGS: 284 15:24:16 -323.040572 0.0447 BFGS: 285 15:24:17 -323.056760 0.0403 BFGS: 286 15:24:17 -323.026538 0.0321 BFGS: 287 15:24:17 -323.028291 0.0401 BFGS: 288 15:24:17 -323.025050 0.0522 BFGS: 289 15:24:17 -323.060507 0.0380 BFGS: 290 15:24:17 -323.027400 0.0411 BFGS: 291 15:24:17 -323.028120 0.0447 BFGS: 292 15:24:17 -323.014503 0.0539 BFGS: 293 15:24:18 -323.046074 0.0424 BFGS: 294 15:24:18 -323.000377 0.0389 BFGS: 295 15:24:18 -323.031659 0.0294 BFGS: 296 15:24:18 -323.015815 0.0310 BFGS: 297 15:24:18 -323.000975 0.0308 BFGS: 298 15:24:18 -323.078847 0.0956 BFGS: 299 15:24:18 -323.048058 0.0604 BFGS: 300 15:24:18 -323.017711 0.0356 BFGS: 301 15:24:18 -323.003315 0.0394 BFGS: 302 15:24:19 -323.018942 0.0387 BFGS: 303 15:24:19 -323.002646 0.0365 BFGS: 304 15:24:19 -323.018196 0.0301 BFGS: 305 15:24:19 -323.003416 0.0242 BFGS: 306 15:24:19 -323.018791 0.0263 BFGS: 307 15:24:19 -323.019065 0.0295 BFGS: 308 15:24:19 -323.049632 0.0364 BFGS: 309 15:24:19 -323.049997 0.0276 BFGS: 310 15:24:19 -323.003798 0.0252 BFGS: 311 15:24:19 -323.050277 0.0258 BFGS: 312 15:24:20 -323.019327 0.0266 BFGS: 313 15:24:20 -323.019468 0.0263 BFGS: 314 15:24:20 -323.066426 0.0314 BFGS: 315 15:24:20 -323.067650 0.0287 BFGS: 316 15:24:20 -323.019105 0.0287 BFGS: 317 15:24:20 -323.083460 0.0322 BFGS: 318 15:24:20 -323.082041 0.0306 BFGS: 319 15:24:21 -323.017348 0.0661 BFGS: 320 15:24:21 -323.018569 0.0287 BFGS: 321 15:24:21 -323.016557 0.0862 BFGS: 322 15:24:21 -323.050874 0.0270 BFGS: 323 15:24:21 -323.083707 0.0355 BFGS: 324 15:24:21 -323.083974 0.0313 BFGS: 325 15:24:21 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0.0206 BFGS: 9680 15:39:15 -323.029186 0.0145 BFGS: 9681 15:39:15 -323.058407 0.0416 BFGS: 9682 15:39:15 -323.029320 0.0144 BFGS: 9683 15:39:15 -323.029421 0.0143 BFGS: 9684 15:39:15 -323.057341 0.0421 BFGS: 9685 15:39:15 -323.029535 0.0142 BFGS: 9686 15:39:15 -323.012719 0.0208 BFGS: 9687 15:39:15 -323.056335 0.0426 BFGS: 9688 15:39:15 -323.059015 0.0414 BFGS: 9689 15:39:15 -323.012136 0.0206 BFGS: 9690 15:39:16 -323.029189 0.0145 BFGS: 9691 15:39:16 -323.058399 0.0416 BFGS: 9692 15:39:16 -323.029323 0.0144 BFGS: 9693 15:39:16 -323.029423 0.0143 BFGS: 9694 15:39:16 -323.057334 0.0421 BFGS: 9695 15:39:16 -323.029537 0.0142 BFGS: 9696 15:39:16 -323.012721 0.0208 BFGS: 9697 15:39:16 -323.056328 0.0427 BFGS: 9698 15:39:16 -323.059007 0.0414 BFGS: 9699 15:39:16 -323.012139 0.0206 BFGS: 9700 15:39:16 -323.012285 0.0207 BFGS: 9701 15:39:16 -323.058392 0.0416 BFGS: 9702 15:39:17 -323.029325 0.0144 BFGS: 9703 15:39:17 -323.029426 0.0143 BFGS: 9704 15:39:17 -323.057326 0.0422 BFGS: 9705 15:39:17 -323.029539 0.0142 BFGS: 9706 15:39:17 -323.029627 0.0142 BFGS: 9707 15:39:17 -323.056319 0.0426 BFGS: 9708 15:39:17 -323.059001 0.0414 BFGS: 9709 15:39:17 -323.012140 0.0206 BFGS: 9710 15:39:17 -323.012287 0.0207 BFGS: 9711 15:39:17 -323.058386 0.0416 BFGS: 9712 15:39:17 -323.029327 0.0144 BFGS: 9713 15:39:17 -323.029427 0.0143 BFGS: 9714 15:39:18 -323.057321 0.0421 BFGS: 9715 15:39:18 -323.029541 0.0142 BFGS: 9716 15:39:18 -323.029628 0.0142 BFGS: 9717 15:39:18 -323.056315 0.0426 BFGS: 9718 15:39:18 -323.058997 0.0414 BFGS: 9719 15:39:18 -323.012142 0.0206 BFGS: 9720 15:39:18 -323.029194 0.0145 BFGS: 9721 15:39:18 -323.058381 0.0416 BFGS: 9722 15:39:18 -323.029328 0.0144 BFGS: 9723 15:39:18 -323.029428 0.0143 BFGS: 9724 15:39:18 -323.057319 0.0421 BFGS: 9725 15:39:18 -323.029542 0.0142 BFGS: 9726 15:39:19 -323.074395 0.0411 BFGS: 9727 15:39:19 -323.029563 0.0142 BFGS: 9728 15:39:19 -323.029579 0.0142 BFGS: 9729 15:39:19 -323.056552 0.0425 BFGS: 9730 15:39:19 -323.074228 0.0412 BFGS: 9731 15:39:19 -323.012083 0.0206 BFGS: 9732 15:39:19 -323.029201 0.0145 BFGS: 9733 15:39:19 -323.058338 0.0417 BFGS: 9734 15:39:19 -323.029335 0.0144 BFGS: 9735 15:39:19 -323.029435 0.0143 BFGS: 9736 15:39:19 -323.057273 0.0422 BFGS: 9737 15:39:19 -323.029548 0.0142 BFGS: 9738 15:39:20 -323.091280 0.0411 BFGS: 9739 15:39:20 -323.029570 0.0142 BFGS: 9740 15:39:20 -323.029586 0.0142 BFGS: 9741 15:39:20 -323.056507 0.0425 BFGS: 9742 15:39:20 -323.074210 0.0413 BFGS: 9743 15:39:20 -323.028995 0.0147 BFGS: 9744 15:39:20 -323.029207 0.0145 BFGS: 9745 15:39:20 -323.058305 0.0417 BFGS: 9746 15:39:20 -323.029340 0.0144 BFGS: 9747 15:39:20 -323.029440 0.0143 BFGS: 9748 15:39:20 -323.057238 0.0422 BFGS: 9749 15:39:20 -323.029554 0.0142 BFGS: 9750 15:39:21 -323.074363 0.0412 BFGS: 9751 15:39:21 -323.029575 0.0142 BFGS: 9752 15:39:21 -323.029591 0.0142 BFGS: 9753 15:39:21 -323.056473 0.0426 BFGS: 9754 15:39:21 -323.074197 0.0413 BFGS: 9755 15:39:21 -323.012093 0.0206 BFGS: 9756 15:39:21 -323.029212 0.0145 BFGS: 9757 15:39:21 -323.058275 0.0417 BFGS: 9758 15:39:21 -323.029345 0.0144 BFGS: 9759 15:39:21 -323.029445 0.0143 BFGS: 9760 15:39:21 -323.057206 0.0422 BFGS: 9761 15:39:21 -323.029558 0.0142 BFGS: 9762 15:39:21 -323.091255 0.0412 BFGS: 9763 15:39:22 -323.029580 0.0142 BFGS: 9764 15:39:22 -323.029596 0.0142 BFGS: 9765 15:39:22 -323.056437 0.0426 BFGS: 9766 15:39:22 -323.059147 0.0413 BFGS: 9767 15:39:22 -323.012096 0.0206 BFGS: 9768 15:39:22 -323.029154 0.0145 BFGS: 9769 15:39:22 -323.058516 0.0416 BFGS: 9770 15:39:22 -323.029292 0.0144 BFGS: 9771 15:39:22 -323.029396 0.0143 BFGS: 9772 15:39:22 -323.057430 0.0421 BFGS: 9773 15:39:22 -323.029514 0.0142 BFGS: 9774 15:39:22 -323.029603 0.0142 BFGS: 9775 15:39:23 -323.056403 0.0426 BFGS: 9776 15:39:23 -323.059114 0.0413 BFGS: 9777 15:39:23 -323.012105 0.0206 BFGS: 9778 15:39:23 -323.029162 0.0145 BFGS: 9779 15:39:23 -323.058485 0.0416 BFGS: 9780 15:39:23 -323.029300 0.0144 BFGS: 9781 15:39:23 -323.029403 0.0143 BFGS: 9782 15:39:23 -323.057401 0.0421 BFGS: 9783 15:39:23 -323.029520 0.0142 BFGS: 9784 15:39:23 -323.012705 0.0208 BFGS: 9785 15:39:23 -323.056378 0.0426 BFGS: 9786 15:39:23 -323.059086 0.0413 BFGS: 9787 15:39:23 -323.012113 0.0206 BFGS: 9788 15:39:24 -323.029169 0.0145 BFGS: 9789 15:39:24 -323.058459 0.0416 BFGS: 9790 15:39:24 -323.029306 0.0144 BFGS: 9791 15:39:24 -323.029409 0.0143 BFGS: 9792 15:39:24 -323.057377 0.0421 BFGS: 9793 15:39:24 -323.029525 0.0142 BFGS: 9794 15:39:24 -323.029614 0.0142 BFGS: 9795 15:39:24 -323.056354 0.0426 BFGS: 9796 15:39:24 -323.059065 0.0413 BFGS: 9797 15:39:24 -323.012118 0.0206 BFGS: 9798 15:39:24 -323.029174 0.0145 BFGS: 9799 15:39:24 -323.058438 0.0416 BFGS: 9800 15:39:25 -323.029311 0.0144 BFGS: 9801 15:39:25 -323.029413 0.0143 BFGS: 9802 15:39:25 -323.057358 0.0421 BFGS: 9803 15:39:25 -323.029529 0.0142 BFGS: 9804 15:39:25 -323.029618 0.0142 BFGS: 9805 15:39:25 -323.056337 0.0426 BFGS: 9806 15:39:25 -323.059049 0.0413 BFGS: 9807 15:39:25 -323.012123 0.0206 BFGS: 9808 15:39:25 -323.029178 0.0145 BFGS: 9809 15:39:25 -323.058423 0.0416 BFGS: 9810 15:39:25 -323.029314 0.0144 BFGS: 9811 15:39:25 -323.029417 0.0143 BFGS: 9812 15:39:26 -323.057344 0.0421 BFGS: 9813 15:39:26 -323.029532 0.0142 BFGS: 9814 15:39:26 -323.012717 0.0208 BFGS: 9815 15:39:26 -323.056327 0.0426 BFGS: 9816 15:39:26 -323.059034 0.0413 BFGS: 9817 15:39:26 -323.012127 0.0206 BFGS: 9818 15:39:26 -323.012276 0.0207 BFGS: 9819 15:39:26 -323.058411 0.0416 BFGS: 9820 15:39:26 -323.029318 0.0144 BFGS: 9821 15:39:26 -323.029420 0.0143 BFGS: 9822 15:39:26 -323.057331 0.0421 BFGS: 9823 15:39:26 -323.029536 0.0142 BFGS: 9824 15:39:26 -323.029624 0.0142 BFGS: 9825 15:39:27 -323.056312 0.0426 BFGS: 9826 15:39:27 -323.059023 0.0413 BFGS: 9827 15:39:27 -323.012130 0.0206 BFGS: 9828 15:39:27 -323.029185 0.0145 BFGS: 9829 15:39:27 -323.058399 0.0416 BFGS: 9830 15:39:27 -323.029320 0.0144 BFGS: 9831 15:39:27 -323.029422 0.0143 BFGS: 9832 15:39:27 -323.057323 0.0421 BFGS: 9833 15:39:27 -323.029538 0.0142 BFGS: 9834 15:39:27 -323.029626 0.0142 BFGS: 9835 15:39:27 -323.056306 0.0426 BFGS: 9836 15:39:27 -323.059016 0.0413 BFGS: 9837 15:39:28 -323.012133 0.0206 BFGS: 9838 15:39:28 -323.029187 0.0145 BFGS: 9839 15:39:28 -323.058392 0.0416 BFGS: 9840 15:39:28 -323.029322 0.0144 BFGS: 9841 15:39:28 -323.029424 0.0143 BFGS: 9842 15:39:28 -323.057317 0.0421 BFGS: 9843 15:39:28 -323.029539 0.0142 BFGS: 9844 15:39:28 -323.012723 0.0208 BFGS: 9845 15:39:28 -323.056303 0.0427 BFGS: 9846 15:39:28 -323.059009 0.0414 BFGS: 9847 15:39:28 -323.012136 0.0206 BFGS: 9848 15:39:28 -323.029190 0.0145 BFGS: 9849 15:39:29 -323.058386 0.0416 BFGS: 9850 15:39:29 -323.029325 0.0144 BFGS: 9851 15:39:29 -323.029426 0.0143 BFGS: 9852 15:39:29 -323.057312 0.0422 BFGS: 9853 15:39:29 -323.029541 0.0142 BFGS: 9854 15:39:29 -323.012724 0.0208 BFGS: 9855 15:39:29 -323.056299 0.0427 BFGS: 9856 15:39:29 -323.059003 0.0414 BFGS: 9857 15:39:29 -323.012138 0.0206 BFGS: 9858 15:39:29 -323.012286 0.0207 BFGS: 9859 15:39:29 -323.058382 0.0417 BFGS: 9860 15:39:29 -323.029327 0.0144 BFGS: 9861 15:39:30 -323.029428 0.0143 BFGS: 9862 15:39:30 -323.057307 0.0422 BFGS: 9863 15:39:30 -323.029542 0.0142 BFGS: 9864 15:39:30 -323.029630 0.0142 BFGS: 9865 15:39:30 -323.056292 0.0426 BFGS: 9866 15:39:30 -323.058999 0.0414 BFGS: 9867 15:39:30 -323.012139 0.0206 BFGS: 9868 15:39:30 -323.012287 0.0207 BFGS: 9869 15:39:30 -323.058377 0.0416 BFGS: 9870 15:39:30 -323.029328 0.0144 BFGS: 9871 15:39:30 -323.029429 0.0143 BFGS: 9872 15:39:30 -323.057303 0.0421 BFGS: 9873 15:39:30 -323.029543 0.0142 BFGS: 9874 15:39:31 -323.029631 0.0142 BFGS: 9875 15:39:31 -323.056289 0.0426 BFGS: 9876 15:39:31 -323.058995 0.0414 BFGS: 9877 15:39:31 -323.012140 0.0206 BFGS: 9878 15:39:31 -323.029194 0.0145 BFGS: 9879 15:39:31 -323.058374 0.0416 BFGS: 9880 15:39:31 -323.029328 0.0144 BFGS: 9881 15:39:31 -323.029430 0.0143 BFGS: 9882 15:39:31 -323.057302 0.0421 BFGS: 9883 15:39:31 -323.029544 0.0142 BFGS: 9884 15:39:31 -323.012728 0.0208 BFGS: 9885 15:39:31 -323.056291 0.0427 BFGS: 9886 15:39:32 -323.058993 0.0414 BFGS: 9887 15:39:32 -323.012142 0.0206 BFGS: 9888 15:39:32 -323.012290 0.0207 BFGS: 9889 15:39:32 -323.058373 0.0417 BFGS: 9890 15:39:32 -323.029330 0.0144 BFGS: 9891 15:39:32 -323.029431 0.0143 BFGS: 9892 15:39:32 -323.057300 0.0422 BFGS: 9893 15:39:32 -323.029545 0.0142 BFGS: 9894 15:39:32 -323.091302 0.0411 BFGS: 9895 15:39:32 -323.029567 0.0142 BFGS: 9896 15:39:32 -323.029583 0.0142 BFGS: 9897 15:39:33 -323.056524 0.0425 BFGS: 9898 15:39:33 -323.091134 0.0412 BFGS: 9899 15:39:33 -323.012083 0.0206 BFGS: 9900 15:39:33 -323.029204 0.0145 BFGS: 9901 15:39:33 -323.058322 0.0417 BFGS: 9902 15:39:33 -323.029338 0.0144 BFGS: 9903 15:39:33 -323.029439 0.0143 BFGS: 9904 15:39:33 -323.057249 0.0422 BFGS: 9905 15:39:33 -323.029553 0.0142 BFGS: 9906 15:39:33 -323.091281 0.0411 BFGS: 9907 15:39:33 -323.029575 0.0142 BFGS: 9908 15:39:33 -323.029591 0.0142 BFGS: 9909 15:39:34 -323.056478 0.0425 BFGS: 9910 15:39:34 -323.074211 0.0413 BFGS: 9911 15:39:34 -323.028996 0.0147 BFGS: 9912 15:39:34 -323.029210 0.0145 BFGS: 9913 15:39:34 -323.058286 0.0417 BFGS: 9914 15:39:34 -323.029344 0.0144 BFGS: 9915 15:39:34 -323.029445 0.0143 BFGS: 9916 15:39:34 -323.057211 0.0422 BFGS: 9917 15:39:34 -323.029559 0.0142 BFGS: 9918 15:39:34 -323.091266 0.0412 BFGS: 9919 15:39:34 -323.029581 0.0142 BFGS: 9920 15:39:34 -323.029597 0.0142 BFGS: 9921 15:39:35 -323.056439 0.0425 BFGS: 9922 15:39:35 -323.059160 0.0413 BFGS: 9923 15:39:35 -323.029000 0.0147 BFGS: 9924 15:39:35 -323.029152 0.0145 BFGS: 9925 15:39:35 -323.058527 0.0416 BFGS: 9926 15:39:35 -323.029291 0.0144 BFGS: 9927 15:39:35 -323.029396 0.0143 BFGS: 9928 15:39:35 -323.057436 0.0421 BFGS: 9929 15:39:35 -323.029514 0.0142 BFGS: 9930 15:39:35 -323.012700 0.0208 BFGS: 9931 15:39:35 -323.056406 0.0426 BFGS: 9932 15:39:36 -323.059125 0.0413 BFGS: 9933 15:39:36 -323.012103 0.0206 BFGS: 9934 15:39:36 -323.029161 0.0145 BFGS: 9935 15:39:36 -323.058493 0.0416 BFGS: 9936 15:39:36 -323.029300 0.0144 BFGS: 9937 15:39:36 -323.029403 0.0143 BFGS: 9938 15:39:36 -323.057403 0.0421 BFGS: 9939 15:39:36 -323.029521 0.0142 BFGS: 9940 15:39:36 -323.029611 0.0142 BFGS: 9941 15:39:36 -323.056374 0.0426 BFGS: 9942 15:39:36 -323.059096 0.0413 BFGS: 9943 15:39:36 -323.012111 0.0206 BFGS: 9944 15:39:36 -323.029168 0.0145 BFGS: 9945 15:39:37 -323.058465 0.0416 BFGS: 9946 15:39:37 -323.029306 0.0144 BFGS: 9947 15:39:37 -323.029409 0.0143 BFGS: 9948 15:39:37 -323.057378 0.0421 BFGS: 9949 15:39:37 -323.029526 0.0142 BFGS: 9950 15:39:37 -323.029616 0.0142 BFGS: 9951 15:39:37 -323.056350 0.0426 BFGS: 9952 15:39:37 -323.059074 0.0413 BFGS: 9953 15:39:37 -323.012117 0.0206 BFGS: 9954 15:39:37 -323.029174 0.0145 BFGS: 9955 15:39:37 -323.058444 0.0416 BFGS: 9956 15:39:37 -323.029311 0.0144 BFGS: 9957 15:39:38 -323.029414 0.0143 BFGS: 9958 15:39:38 -323.057359 0.0421 BFGS: 9959 15:39:38 -323.029531 0.0142 BFGS: 9960 15:39:38 -323.012716 0.0208 BFGS: 9961 15:39:38 -323.056335 0.0426 BFGS: 9962 15:39:38 -323.059055 0.0413 BFGS: 9963 15:39:38 -323.012123 0.0206 BFGS: 9964 15:39:38 -323.029179 0.0145 BFGS: 9965 15:39:38 -323.058427 0.0416 BFGS: 9966 15:39:38 -323.029315 0.0144 BFGS: 9967 15:39:38 -323.029418 0.0143 BFGS: 9968 15:39:38 -323.057343 0.0421 BFGS: 9969 15:39:39 -323.029534 0.0142 BFGS: 9970 15:39:39 -323.012719 0.0208 BFGS: 9971 15:39:39 -323.056320 0.0427 BFGS: 9972 15:39:39 -323.059040 0.0413 BFGS: 9973 15:39:39 -323.012127 0.0206 BFGS: 9974 15:39:39 -323.012277 0.0207 BFGS: 9975 15:39:39 -323.058413 0.0416 BFGS: 9976 15:39:39 -323.029319 0.0144 BFGS: 9977 15:39:39 -323.029422 0.0143 BFGS: 9978 15:39:39 -323.057329 0.0421 BFGS: 9979 15:39:39 -323.029538 0.0142 BFGS: 9980 15:39:39 -323.029626 0.0142 BFGS: 9981 15:39:40 -323.056306 0.0426 BFGS: 9982 15:39:40 -323.059029 0.0413 BFGS: 9983 15:39:40 -323.012130 0.0206 BFGS: 9984 15:39:40 -323.029186 0.0145 BFGS: 9985 15:39:40 -323.058401 0.0416 BFGS: 9986 15:39:40 -323.029322 0.0144 BFGS: 9987 15:39:40 -323.029424 0.0143 BFGS: 9988 15:39:40 -323.057320 0.0421 BFGS: 9989 15:39:40 -323.029540 0.0142 BFGS: 9990 15:39:40 -323.029628 0.0142 BFGS: 9991 15:39:40 -323.056298 0.0426 BFGS: 9992 15:39:40 -323.059021 0.0413 BFGS: 9993 15:39:41 -323.012133 0.0206 BFGS: 9994 15:39:41 -323.029188 0.0145 BFGS: 9995 15:39:41 -323.058394 0.0416 BFGS: 9996 15:39:41 -323.029324 0.0144 BFGS: 9997 15:39:41 -323.029426 0.0143 BFGS: 9998 15:39:41 -323.057314 0.0421 BFGS: 9999 15:39:41 -323.029541 0.0142 BFGS: 10000 15:39:41 -323.012725 0.0208 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.01925023042204783 eV/Angstrom Maximum stress component: 0.0006158203476446623 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.37473899 0.62348343 0.84271921] [0.62526101 0.37651657 0.84271921] [0.62526101 0.62348343 0.15728079] [0.37473899 0.37651657 0.15728079] [0.87526101 0.62651657 0.40728079] [0.62473899 0.87348343 0.40728079] [0.62473899 0.62651657 0.09271921] [0.87526101 0.87348343 0.09271921] [0.37473899 0.12348343 0.34271921] [0.62526101 0.87651657 0.34271921] [0.62526101 0.12348343 0.65728079] [0.37473899 0.87651657 0.65728079] [0.87526101 0.12651657 0.90728079] [0.62473899 0.37348343 0.90728079] [0.62473899 0.12651657 0.59271921] [0.87526101 0.37348343 0.59271921] [0.87473899 0.62348343 0.34271921] [0.12526101 0.37651657 0.34271921] [0.12526101 0.62348343 0.65728079] [0.87473899 0.37651657 0.65728079] [0.37526101 0.62651657 0.90728079] [0.12473899 0.87348343 0.90728079] [0.12473899 0.62651657 0.59271921] [0.37526101 0.87348343 0.59271921] [0.87473899 0.12348343 0.84271921] [0.12526101 0.87651657 0.84271921] [0.12526101 0.12348343 0.15728079] [0.87473899 0.87651657 0.15728079] [0.37526101 0.12651657 0.40728079] [0.12473899 0.37348343 0.40728079] [0.12473899 0.12651657 0.09271921] [0.37526101 0.37348343 0.09271921] [0.44919029 0.00415027 0.96774232] [0.55080971 0.99584973 0.96774232] [0.55080971 0.00415027 0.03225768] [0.44919029 0.99584973 0.03225768] [0.80080971 0.24584973 0.28225768] [0.69919029 0.25415027 0.28225768] [0.69919029 0.24584973 0.21774232] [0.80080971 0.25415027 0.21774232] [0.44919029 0.50415027 0.46774232] [0.55080971 0.49584973 0.46774232] [0.55080971 0.50415027 0.53225768] [0.44919029 0.49584973 0.53225768] [0.80080971 0.74584973 0.78225768] [0.69919029 0.75415027 0.78225768] [0.69919029 0.74584973 0.71774232] [0.80080971 0.75415027 0.71774232] [0.94919029 0.00415027 0.46774232] [0.05080971 0.99584973 0.46774232] [0.05080971 0.00415027 0.53225768] [0.94919029 0.99584973 0.53225768] [0.30080971 0.24584973 0.78225768] [0.19919029 0.25415027 0.78225768] [0.19919029 0.24584973 0.71774232] [0.30080971 0.25415027 0.71774232] [0.94919029 0.50415027 0.96774232] [0.05080971 0.49584973 0.96774232] [0.05080971 0.50415027 0.03225768] [0.94919029 0.49584973 0.03225768] [0.30080971 0.74584973 0.28225768] [0.19919029 0.75415027 0.28225768] [0.19919029 0.74584973 0.21774232] [0.30080971 0.75415027 0.21774232] [0.78418196 0.69964831 0.87574824] [0.21581804 0.30035169 0.87574824] [0.21581804 0.69964831 0.12425176] [0.78418196 0.30035169 0.12425176] [0.46581804 0.55035169 0.37425176] [0.03418196 0.94964831 0.37425176] [0.03418196 0.55035169 0.12574824] [0.46581804 0.94964831 0.12574824] [0.78418196 0.19964831 0.37574824] [0.21581804 0.80035169 0.37574824] [0.21581804 0.19964831 0.62425176] [0.78418196 0.80035169 0.62425176] [0.46581804 0.05035169 0.87425176] [0.03418196 0.44964831 0.87425176] [0.03418196 0.05035169 0.62574824] [0.46581804 0.44964831 0.62574824] [0.28418196 0.69964831 0.37574824] [0.71581804 0.30035169 0.37574824] [0.71581804 0.69964831 0.62425176] [0.28418196 0.30035169 0.62425176] [0.96581804 0.55035169 0.87425176] [0.53418196 0.94964831 0.87425176] [0.53418196 0.55035169 0.62574824] [0.96581804 0.94964831 0.62574824] [0.28418196 0.19964831 0.87574824] [0.71581804 0.80035169 0.87574824] [0.71581804 0.19964831 0.12425176] [0.28418196 0.80035169 0.12425176] [0.96581804 0.05035169 0.37425176] [0.53418196 0.44964831 0.37425176] [0.53418196 0.05035169 0.12574824] [0.96581804 0.44964831 0.12574824] [0.79791553 0.98797744 0.03227657] [0.20208447 0.01202256 0.03227657] [0.20208447 0.98797744 0.96772343] [0.79791553 0.01202256 0.96772343] [0.45208447 0.26202256 0.21772343] [0.04791553 0.23797744 0.21772343] [0.04791553 0.26202256 0.28227657] [0.45208447 0.23797744 0.28227657] [0.79791553 0.48797744 0.53227657] [0.20208447 0.51202256 0.53227657] [0.20208447 0.48797744 0.46772343] [0.79791553 0.51202256 0.46772343] [0.45208447 0.76202256 0.71772343] [0.04791553 0.73797744 0.71772343] [0.04791553 0.76202256 0.78227657] [0.45208447 0.73797744 0.78227657] [0.29791553 0.98797744 0.53227657] [0.70208447 0.01202256 0.53227657] [0.70208447 0.98797744 0.46772343] [0.29791553 0.01202256 0.46772343] [0.95208447 0.26202256 0.71772343] [0.54791553 0.23797744 0.71772343] [0.54791553 0.26202256 0.78227657] [0.95208447 0.23797744 0.78227657] [0.29791553 0.48797744 0.03227657] [0.70208447 0.51202256 0.03227657] [0.70208447 0.48797744 0.96772343] [0.29791553 0.51202256 0.96772343] [0.95208447 0.76202256 0.21772343] [0.54791553 0.73797744 0.21772343] [0.54791553 0.76202256 0.28227657] [0.95208447 0.73797744 0.28227657]] cellpar = Cell([34.5908933251802, 2.4595579848142854, 36.546102073891056]) forces = [[-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05]] stress = [-0.00055883 0.00036137 -0.00061582 0. 0. 0. ] energy per atom = -2.436295655678752 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.66870029 0.77167387 0.67449586] [0.58586129 0.3395873 0.05003906] [0.63819146 0.42947532 0.12059664] [0.70986836 0.34314385 0.9949365 ]] spacegroup = 70 cell = [[12.3489, 0, 0], [0, 9.6149, 0], [0, 0, 25.0129]] ========================================= Step Time Energy fmax BFGS: 0 15:39:48 -334.733662 2.5778 BFGS: 1 15:39:48 -344.089864 2.7248 BFGS: 2 15:39:48 -357.298747 3.9814 BFGS: 3 15:39:48 -353.832533 3.1634 BFGS: 4 15:39:48 -359.215957 2.2833 BFGS: 5 15:39:48 -360.916045 2.4227 BFGS: 6 15:39:48 -363.421102 3.2492 BFGS: 7 15:39:48 -363.557519 2.1342 BFGS: 8 15:39:48 -365.976385 1.4929 BFGS: 9 15:39:48 -367.110619 1.8974 BFGS: 10 15:39:48 -367.868030 1.1500 BFGS: 11 15:39:49 -368.709081 0.8575 BFGS: 12 15:39:49 -369.298033 1.3793 BFGS: 13 15:39:49 -369.526264 0.3432 BFGS: 14 15:39:49 -369.533280 0.5901 BFGS: 15 15:39:49 -369.603546 0.3410 BFGS: 16 15:39:49 -369.626117 0.2898 BFGS: 17 15:39:49 -369.738896 0.3574 BFGS: 18 15:39:49 -369.822253 0.3306 BFGS: 19 15:39:49 -369.859207 0.1779 BFGS: 20 15:39:49 -369.934148 0.2320 BFGS: 21 15:39:49 -369.973621 0.2510 BFGS: 22 15:39:49 -370.014521 0.2123 BFGS: 23 15:39:49 -370.076559 0.1688 BFGS: 24 15:39:49 -370.123528 0.1359 BFGS: 25 15:39:50 -370.136836 0.1424 BFGS: 26 15:39:50 -370.148043 0.1604 BFGS: 27 15:39:50 -370.156476 0.1768 BFGS: 28 15:39:50 -370.200119 0.1545 BFGS: 29 15:39:50 -370.170625 0.1620 BFGS: 30 15:39:50 -370.176737 0.1726 BFGS: 31 15:39:50 -370.185095 0.1576 BFGS: 32 15:39:50 -370.227241 0.1464 BFGS: 33 15:39:50 -370.200418 0.1145 BFGS: 34 15:39:50 -370.242453 0.0916 BFGS: 35 15:39:50 -370.239277 0.1231 BFGS: 36 15:39:50 -370.255524 0.1293 BFGS: 37 15:39:50 -370.265347 0.1188 BFGS: 38 15:39:50 -370.276133 0.1004 BFGS: 39 15:39:50 -370.288981 0.1193 BFGS: 40 15:39:51 -370.298180 0.1382 BFGS: 41 15:39:51 -370.306857 0.1485 BFGS: 42 15:39:51 -370.315147 0.1558 BFGS: 43 15:39:51 -370.323090 0.1593 BFGS: 44 15:39:51 -370.330691 0.1603 BFGS: 45 15:39:51 -370.337947 0.1590 BFGS: 46 15:39:51 -370.344853 0.1557 BFGS: 47 15:39:51 -370.351147 0.1509 BFGS: 48 15:39:51 -370.357367 0.1468 BFGS: 49 15:39:51 -370.363074 0.1351 BFGS: 50 15:39:51 -370.369210 0.1174 BFGS: 51 15:39:51 -370.374683 0.1044 BFGS: 52 15:39:51 -370.379619 0.0903 BFGS: 53 15:39:51 -370.384075 0.0777 BFGS: 54 15:39:52 -370.388172 0.0643 BFGS: 55 15:39:52 -370.392006 0.0562 BFGS: 56 15:39:52 -370.395249 0.0545 BFGS: 57 15:39:52 -370.397378 0.0429 BFGS: 58 15:39:52 -370.399022 0.0370 BFGS: 59 15:39:52 -370.401198 0.0397 BFGS: 60 15:39:52 -370.404467 0.0367 BFGS: 61 15:39:52 -370.404314 0.0366 BFGS: 62 15:39:52 -370.405052 0.0415 BFGS: 63 15:39:52 -370.405458 0.0492 BFGS: 64 15:39:52 -370.407118 0.0782 BFGS: 65 15:39:52 -370.409343 0.0562 BFGS: 66 15:39:52 -370.411026 0.0506 BFGS: 67 15:39:52 -370.413808 0.0304 BFGS: 68 15:39:52 -370.414582 0.0392 BFGS: 69 15:39:53 -370.415457 0.0561 BFGS: 70 15:39:53 -370.416040 0.0515 BFGS: 71 15:39:53 -370.417768 0.0474 BFGS: 72 15:39:53 -370.418220 0.0394 BFGS: 73 15:39:53 -370.418555 0.0321 BFGS: 74 15:39:53 -370.419266 0.0381 BFGS: 75 15:39:53 -370.420005 0.0312 BFGS: 76 15:39:53 -370.413073 0.0590 BFGS: 77 15:39:53 -370.418482 0.0332 BFGS: 78 15:39:53 -370.421193 0.0373 BFGS: 79 15:39:53 -370.422087 0.0404 BFGS: 80 15:39:53 -370.423415 0.0423 BFGS: 81 15:39:53 -370.425908 0.0355 BFGS: 82 15:39:53 -370.428596 0.0280 BFGS: 83 15:39:53 -370.430047 0.0208 BFGS: 84 15:39:54 -370.431158 0.0266 BFGS: 85 15:39:54 -370.432693 0.0255 BFGS: 86 15:39:54 -370.434198 0.0221 BFGS: 87 15:39:54 -370.435427 0.0226 BFGS: 88 15:39:54 -370.436619 0.0234 BFGS: 89 15:39:54 -370.437763 0.0248 BFGS: 90 15:39:54 -370.438522 0.0260 BFGS: 91 15:39:54 -370.439067 0.0195 BFGS: 92 15:39:54 -370.439049 0.0288 BFGS: 93 15:39:54 -370.439547 0.0285 BFGS: 94 15:39:54 -370.439767 0.0263 BFGS: 95 15:39:54 -370.440200 0.0329 BFGS: 96 15:39:54 -370.438522 0.0488 BFGS: 97 15:39:54 -370.440134 0.0277 BFGS: 98 15:39:54 -370.440106 0.0243 BFGS: 99 15:39:55 -370.439925 0.0245 BFGS: 100 15:39:55 -370.440036 0.0283 BFGS: 101 15:39:55 -370.440223 0.0255 BFGS: 102 15:39:55 -370.440354 0.0255 BFGS: 103 15:39:55 -370.440271 0.0231 BFGS: 104 15:39:55 -370.440504 0.0245 BFGS: 105 15:39:55 -370.440124 0.0245 BFGS: 106 15:39:55 -370.440420 0.0248 BFGS: 107 15:39:55 -370.441031 0.0276 BFGS: 108 15:39:55 -370.441228 0.0254 BFGS: 109 15:39:55 -370.440896 0.0250 BFGS: 110 15:39:55 -370.440441 0.0236 BFGS: 111 15:39:55 -370.440819 0.0246 BFGS: 112 15:39:55 -370.441098 0.0278 BFGS: 113 15:39:55 -370.441263 0.0263 BFGS: 114 15:39:56 -370.441267 0.0259 BFGS: 115 15:39:56 -370.441968 0.0263 BFGS: 116 15:39:56 -370.442531 0.0252 BFGS: 117 15:39:56 -370.443418 0.0253 BFGS: 118 15:39:56 -370.445184 0.0240 BFGS: 119 15:39:56 -370.446807 0.0224 BFGS: 120 15:39:56 -370.448203 0.0210 BFGS: 121 15:39:56 -370.449498 0.0199 BFGS: 122 15:39:56 -370.450559 0.0228 BFGS: 123 15:39:56 -370.451366 0.0238 BFGS: 124 15:39:56 -370.452132 0.0246 BFGS: 125 15:39:56 -370.452873 0.0253 BFGS: 126 15:39:56 -370.453596 0.0259 BFGS: 127 15:39:56 -370.454306 0.0264 BFGS: 128 15:39:56 -370.455004 0.0268 BFGS: 129 15:39:57 -370.455695 0.0273 BFGS: 130 15:39:57 -370.456378 0.0277 BFGS: 131 15:39:57 -370.456924 0.0281 BFGS: 132 15:39:57 -370.457593 0.0296 BFGS: 133 15:39:57 -370.458224 0.0301 BFGS: 134 15:39:57 -370.458835 0.0304 BFGS: 135 15:39:57 -370.459435 0.0307 BFGS: 136 15:39:57 -370.460027 0.0311 BFGS: 137 15:39:57 -370.460615 0.0315 BFGS: 138 15:39:57 -370.461199 0.0319 BFGS: 139 15:39:57 -370.461782 0.0323 BFGS: 140 15:39:57 -370.462363 0.0327 BFGS: 141 15:39:57 -370.462944 0.0332 BFGS: 142 15:39:57 -370.463526 0.0337 BFGS: 143 15:39:58 -370.464108 0.0342 BFGS: 144 15:39:58 -370.464692 0.0347 BFGS: 145 15:39:58 -370.464341 0.0432 BFGS: 146 15:39:58 -370.465874 0.0361 BFGS: 147 15:39:58 -370.465528 0.0447 BFGS: 148 15:39:58 -370.466123 0.0454 BFGS: 149 15:39:58 -370.466720 0.0460 BFGS: 150 15:39:58 -370.467319 0.0467 BFGS: 151 15:39:58 -370.467919 0.0475 BFGS: 152 15:39:58 -370.468521 0.0482 BFGS: 153 15:39:58 -370.469126 0.0489 BFGS: 154 15:39:58 -370.469733 0.0497 BFGS: 155 15:39:58 -370.470342 0.0505 BFGS: 156 15:39:58 -370.470954 0.0513 BFGS: 157 15:39:59 -370.471569 0.0522 BFGS: 158 15:39:59 -370.472187 0.0530 BFGS: 159 15:39:59 -370.472807 0.0539 BFGS: 160 15:39:59 -370.473431 0.0547 BFGS: 161 15:39:59 -370.474057 0.0556 BFGS: 162 15:39:59 -370.474687 0.0565 BFGS: 163 15:39:59 -370.475319 0.0574 BFGS: 164 15:39:59 -370.475958 0.0580 BFGS: 165 15:39:59 -370.477223 0.0539 BFGS: 166 15:39:59 -370.479597 0.0401 BFGS: 167 15:39:59 -370.480980 0.0494 BFGS: 168 15:39:59 -370.482211 0.0505 BFGS: 169 15:39:59 -370.483376 0.0533 BFGS: 170 15:39:59 -370.484582 0.0552 BFGS: 171 15:40:00 -370.485769 0.0573 BFGS: 172 15:40:00 -370.486941 0.0592 BFGS: 173 15:40:00 -370.488312 0.0611 BFGS: 174 15:40:00 -370.489294 0.0630 BFGS: 175 15:40:00 -370.490288 0.0655 BFGS: 176 15:40:00 -370.491314 0.0702 BFGS: 177 15:40:00 -370.472802 0.0834 BFGS: 178 15:40:00 -370.473704 0.0682 BFGS: 179 15:40:00 -370.474506 0.0589 BFGS: 180 15:40:00 -370.475326 0.0536 BFGS: 181 15:40:00 -370.476138 0.0506 BFGS: 182 15:40:00 -370.476967 0.0504 BFGS: 183 15:40:00 -370.477846 0.0511 BFGS: 184 15:40:00 -370.478765 0.0530 BFGS: 185 15:40:00 -370.479694 0.0546 BFGS: 186 15:40:01 -370.480663 0.0611 BFGS: 187 15:40:01 -370.481673 0.0677 BFGS: 188 15:40:01 -370.473115 0.0790 BFGS: 189 15:40:01 -370.473911 0.0889 BFGS: 190 15:40:01 -370.467809 0.0929 BFGS: 191 15:40:01 -370.490170 0.0846 BFGS: 192 15:40:01 -370.469571 0.0559 BFGS: 193 15:40:01 -370.471577 0.0357 BFGS: 194 15:40:01 -370.493495 0.0312 BFGS: 195 15:40:01 -370.474696 0.0292 BFGS: 196 15:40:01 -370.496568 0.0340 BFGS: 197 15:40:01 -370.477482 0.0673 BFGS: 198 15:40:01 -370.499457 0.0714 BFGS: 199 15:40:01 -370.480164 0.0830 BFGS: 200 15:40:02 -370.501599 0.0248 BFGS: 201 15:40:02 -370.501753 0.0179 BFGS: 202 15:40:02 -370.481785 0.0316 BFGS: 203 15:40:02 -370.481928 0.0121 BFGS: 204 15:40:02 -370.502589 0.0188 BFGS: 205 15:40:02 -370.482082 0.0123 BFGS: 206 15:40:02 -370.482089 0.0082 BFGS: 207 15:40:02 -370.482102 0.0077 BFGS: 208 15:40:02 -370.502030 0.0153 BFGS: 209 15:40:02 -370.502387 0.0141 BFGS: 210 15:40:02 -370.499637 0.0279 BFGS: 211 15:40:02 -370.499954 0.0164 BFGS: 212 15:40:02 -370.500283 0.0064 BFGS: 213 15:40:02 -370.500295 0.0063 BFGS: 214 15:40:02 -370.500129 0.0080 BFGS: 215 15:40:03 -370.500146 0.0082 BFGS: 216 15:40:03 -370.500394 0.0074 BFGS: 217 15:40:03 -370.500408 0.0065 BFGS: 218 15:40:03 -370.500427 0.0075 BFGS: 219 15:40:03 -370.500444 0.0092 BFGS: 220 15:40:03 -370.500272 0.0151 BFGS: 221 15:40:03 -370.500301 0.0191 BFGS: 222 15:40:03 -370.500521 0.0103 BFGS: 223 15:40:03 -370.500540 0.0094 BFGS: 224 15:40:03 -370.500333 0.0167 BFGS: 225 15:40:03 -370.500582 0.0069 BFGS: 226 15:40:03 -370.500380 0.0095 BFGS: 227 15:40:03 -370.500177 0.0278 BFGS: 228 15:40:04 -370.500650 0.0094 BFGS: 229 15:40:04 -370.500634 0.0116 BFGS: 230 15:40:04 -370.500669 0.0081 BFGS: 231 15:40:04 -370.500681 0.0073 BFGS: 232 15:40:04 -370.500392 0.0140 BFGS: 233 15:40:04 -370.500707 0.0093 BFGS: 234 15:40:04 -370.500692 0.0105 BFGS: 235 15:40:04 -370.500812 0.0063 BFGS: 236 15:40:04 -370.500671 0.0129 BFGS: 237 15:40:04 -370.500847 0.0096 BFGS: 238 15:40:04 -370.500921 0.0112 BFGS: 239 15:40:04 -370.500982 0.0074 BFGS: 240 15:40:04 -370.500140 0.0237 BFGS: 241 15:40:04 -370.500157 0.0219 BFGS: 242 15:40:05 -370.500980 0.0094 BFGS: 243 15:40:05 -370.501096 0.0059 BFGS: 244 15:40:05 -370.500124 0.0234 BFGS: 245 15:40:05 -370.500232 0.0203 BFGS: 246 15:40:05 -370.500998 0.0090 BFGS: 247 15:40:05 -370.500234 0.0193 BFGS: 248 15:40:05 -370.500282 0.0182 BFGS: 249 15:40:05 -370.500856 0.0119 BFGS: 250 15:40:05 -370.501064 0.0084 BFGS: 251 15:40:05 -370.500237 0.0194 BFGS: 252 15:40:05 -370.500331 0.0175 BFGS: 253 15:40:05 -370.501044 0.0107 BFGS: 254 15:40:05 -370.501203 0.0077 BFGS: 255 15:40:05 -370.500196 0.0196 BFGS: 256 15:40:06 -370.500315 0.0176 BFGS: 257 15:40:06 -370.501207 0.0101 BFGS: 258 15:40:06 -370.500338 0.0178 BFGS: 259 15:40:06 -370.501268 0.0084 BFGS: 260 15:40:06 -370.500398 0.0175 BFGS: 261 15:40:06 -370.500439 0.0174 BFGS: 262 15:40:06 -370.501795 0.0118 BFGS: 263 15:40:06 -370.502194 0.0153 BFGS: 264 15:40:06 -370.502661 0.0220 BFGS: 265 15:40:06 -370.502767 0.0256 BFGS: 266 15:40:06 -370.503455 0.0289 BFGS: 267 15:40:06 -370.503716 0.0323 BFGS: 268 15:40:06 -370.503398 0.0280 BFGS: 269 15:40:06 -370.503548 0.0239 BFGS: 270 15:40:06 -370.504036 0.0137 BFGS: 271 15:40:07 -370.504100 0.0079 BFGS: 272 15:40:07 -370.504184 0.0081 BFGS: 273 15:40:07 -370.504204 0.0088 BFGS: 274 15:40:07 -370.504315 0.0115 BFGS: 275 15:40:07 -370.504043 0.0115 BFGS: 276 15:40:07 -370.504443 0.0129 BFGS: 277 15:40:07 -370.504598 0.0122 BFGS: 278 15:40:07 -370.504584 0.0225 BFGS: 279 15:40:07 -370.504824 0.0226 BFGS: 280 15:40:07 -370.503634 0.0264 BFGS: 281 15:40:07 -370.504200 0.0218 BFGS: 282 15:40:07 -370.505715 0.0145 BFGS: 283 15:40:07 -370.506131 0.0178 BFGS: 284 15:40:07 -370.506371 0.0135 BFGS: 285 15:40:07 -370.506377 0.0202 BFGS: 286 15:40:08 -370.506576 0.0179 BFGS: 287 15:40:08 -370.506747 0.0094 BFGS: 288 15:40:08 -370.506703 0.0136 BFGS: 289 15:40:08 -370.506983 0.0103 BFGS: 290 15:40:08 -370.507067 0.0099 BFGS: 291 15:40:08 -370.507065 0.0140 BFGS: 292 15:40:08 -370.507162 0.0120 BFGS: 293 15:40:08 -370.507165 0.0211 BFGS: 294 15:40:08 -370.507305 0.0205 BFGS: 295 15:40:08 -370.507625 0.0111 BFGS: 296 15:40:08 -370.507938 0.0126 BFGS: 297 15:40:08 -370.508215 0.0126 BFGS: 298 15:40:08 -370.508460 0.0124 BFGS: 299 15:40:08 -370.508677 0.0120 BFGS: 300 15:40:08 -370.508865 0.0115 BFGS: 301 15:40:09 -370.509027 0.0109 BFGS: 302 15:40:09 -370.509165 0.0102 BFGS: 303 15:40:09 -370.509279 0.0095 BFGS: 304 15:40:09 -370.509370 0.0087 BFGS: 305 15:40:09 -370.509441 0.0079 BFGS: 306 15:40:09 -370.509494 0.0070 BFGS: 307 15:40:09 -370.509585 0.0050 BFGS: 308 15:40:09 -370.509600 0.0050 BFGS: 309 15:40:09 -370.509621 0.0049 BFGS: 310 15:40:09 -370.509638 0.0056 BFGS: 311 15:40:09 -370.509664 0.0052 BFGS: 312 15:40:09 -370.509723 0.0045 BFGS: 313 15:40:09 -370.509769 0.0051 BFGS: 314 15:40:09 -370.509915 0.0082 BFGS: 315 15:40:09 -370.510042 0.0098 BFGS: 316 15:40:10 -370.510155 0.0107 BFGS: 317 15:40:10 -370.510266 0.0114 BFGS: 318 15:40:10 -370.510378 0.0121 BFGS: 319 15:40:10 -370.510656 0.0147 BFGS: 320 15:40:10 -370.510787 0.0128 BFGS: 321 15:40:10 -370.510913 0.0133 BFGS: 322 15:40:10 -370.511039 0.0138 BFGS: 323 15:40:10 -370.510971 0.0141 BFGS: 324 15:40:10 -370.510944 0.0154 BFGS: 325 15:40:10 -370.511312 0.0169 BFGS: 326 15:40:10 -370.511428 0.0140 BFGS: 327 15:40:10 -370.511547 0.0129 BFGS: 328 15:40:10 -370.511692 0.0117 BFGS: 329 15:40:10 -370.511524 0.0110 BFGS: 330 15:40:11 -370.511625 0.0122 BFGS: 331 15:40:11 -370.512046 0.0147 BFGS: 332 15:40:11 -370.512106 0.0096 BFGS: 333 15:40:11 -370.512301 0.0093 BFGS: 334 15:40:11 -370.512445 0.0127 BFGS: 335 15:40:11 -370.512522 0.0129 BFGS: 336 15:40:11 -370.512615 0.0127 BFGS: 337 15:40:11 -370.505470 0.0633 BFGS: 338 15:40:11 -370.512919 0.0091 BFGS: 339 15:40:11 -370.512268 0.0045 BFGS: 340 15:40:11 -370.512192 0.0052 BFGS: 341 15:40:11 -370.501429 0.0184 BFGS: 342 15:40:11 -370.512775 0.0099 BFGS: 343 15:40:11 -370.508775 0.0257 BFGS: 344 15:40:11 -370.512502 0.0177 BFGS: 345 15:40:12 -370.512638 0.0075 BFGS: 346 15:40:12 -370.512648 0.0067 BFGS: 347 15:40:12 -370.512545 0.0085 BFGS: 348 15:40:12 -370.512477 0.0232 BFGS: 349 15:40:12 -370.512463 0.0113 BFGS: 350 15:40:12 -370.512566 0.0072 BFGS: 351 15:40:12 -370.512489 0.0062 BFGS: 352 15:40:12 -370.512586 0.0066 BFGS: 353 15:40:12 -370.511967 0.0269 BFGS: 354 15:40:12 -370.512640 0.0056 BFGS: 355 15:40:12 -370.511607 0.0146 BFGS: 356 15:40:12 -370.512159 0.0080 BFGS: 357 15:40:12 -370.512649 0.0054 BFGS: 358 15:40:12 -370.512656 0.0053 BFGS: 359 15:40:13 -370.511136 0.0122 BFGS: 360 15:40:13 -370.512016 0.0077 BFGS: 361 15:40:13 -370.512714 0.0058 BFGS: 362 15:40:13 -370.511753 0.0100 BFGS: 363 15:40:13 -370.512491 0.0040 BFGS: 364 15:40:13 -370.512499 0.0026 BFGS: 365 15:40:13 -370.512694 0.0065 BFGS: 366 15:40:13 -370.512983 0.0066 BFGS: 367 15:40:13 -370.511995 0.0084 BFGS: 368 15:40:13 -370.512502 0.0022 BFGS: 369 15:40:13 -370.512990 0.0063 BFGS: 370 15:40:13 -370.512265 0.0077 BFGS: 371 15:40:13 -370.512501 0.0022 BFGS: 372 15:40:13 -370.512504 0.0021 BFGS: 373 15:40:13 -370.512610 0.0101 BFGS: 374 15:40:14 -370.512746 0.0055 BFGS: 375 15:40:14 -370.512004 0.0112 BFGS: 376 15:40:14 -370.512187 0.0115 BFGS: 377 15:40:14 -370.511303 0.0177 BFGS: 378 15:40:14 -370.512301 0.0119 BFGS: 379 15:40:14 -370.511402 0.0187 BFGS: 380 15:40:14 -370.511453 0.0256 BFGS: 381 15:40:14 -370.512432 0.0243 BFGS: 382 15:40:14 -370.512629 0.0263 BFGS: 383 15:40:14 -370.512779 0.0272 BFGS: 384 15:40:14 -370.511349 0.0377 BFGS: 385 15:40:14 -370.511564 0.0361 BFGS: 386 15:40:14 -370.476739 0.0266 BFGS: 387 15:40:14 -370.513120 0.0149 BFGS: 388 15:40:15 -370.513229 0.0100 BFGS: 389 15:40:15 -370.513312 0.0168 BFGS: 390 15:40:15 -370.513393 0.0164 BFGS: 391 15:40:15 -370.503745 0.0120 BFGS: 392 15:40:15 -370.512608 0.0139 BFGS: 393 15:40:15 -370.520809 0.0119 BFGS: 394 15:40:15 -370.512879 0.0252 BFGS: 395 15:40:15 -370.503384 0.0185 BFGS: 396 15:40:15 -370.513229 0.0315 BFGS: 397 15:40:15 -370.521752 0.0149 BFGS: 398 15:40:15 -370.504459 0.0277 BFGS: 399 15:40:15 -370.504896 0.0109 BFGS: 400 15:40:15 -370.522176 0.0137 BFGS: 401 15:40:15 -370.522289 0.0097 BFGS: 402 15:40:15 -370.522470 0.0084 BFGS: 403 15:40:16 -370.522477 0.0072 BFGS: 404 15:40:16 -370.522483 0.0066 BFGS: 405 15:40:16 -370.522488 0.0072 BFGS: 406 15:40:16 -370.522501 0.0091 BFGS: 407 15:40:16 -370.522528 0.0156 BFGS: 408 15:40:16 -370.522595 0.0257 BFGS: 409 15:40:16 -370.522745 0.0383 BFGS: 410 15:40:16 -370.522914 0.0438 BFGS: 411 15:40:16 -370.522915 0.0459 BFGS: 412 15:40:16 -370.523175 0.0296 BFGS: 413 15:40:16 -370.523203 0.0123 BFGS: 414 15:40:16 -370.515477 0.0151 BFGS: 415 15:40:16 -370.515530 0.0073 BFGS: 416 15:40:16 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15:44:32 -370.501682 0.0194 BFGS: 4057 15:44:32 -370.502703 0.0158 BFGS: 4058 15:44:32 -370.504040 0.0051 BFGS: 4059 15:44:32 -370.504150 0.0050 BFGS: 4060 15:44:32 -370.502909 0.0113 BFGS: 4061 15:44:32 -370.504389 0.0055 BFGS: 4062 15:44:33 -370.502778 0.0159 BFGS: 4063 15:44:33 -370.502906 0.0160 BFGS: 4064 15:44:33 -370.503945 0.0053 BFGS: 4065 15:44:33 -370.504061 0.0051 BFGS: 4066 15:44:33 -370.502874 0.0135 BFGS: 4067 15:44:33 -370.504179 0.0050 BFGS: 4068 15:44:33 -370.504370 0.0054 BFGS: 4069 15:44:33 -370.501781 0.0195 BFGS: 4070 15:44:33 -370.502780 0.0159 BFGS: 4071 15:44:33 -370.504004 0.0052 BFGS: 4072 15:44:33 -370.504117 0.0050 BFGS: 4073 15:44:33 -370.502762 0.0135 BFGS: 4074 15:44:33 -370.504344 0.0054 BFGS: 4075 15:44:33 -370.502874 0.0159 BFGS: 4076 15:44:34 -370.504375 0.0054 BFGS: 4077 15:44:34 -370.504396 0.0054 BFGS: 4078 15:44:34 -370.501713 0.0195 BFGS: 4079 15:44:34 -370.502729 0.0159 BFGS: 4080 15:44:34 -370.504027 0.0052 BFGS: 4081 15:44:34 -370.504138 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15:49:21 -370.504383 0.0067 BFGS: 8188 15:49:21 -370.504406 0.0057 BFGS: 8189 15:49:21 -370.504379 0.0059 BFGS: 8190 15:49:21 -370.504404 0.0039 BFGS: 8191 15:49:21 -370.504389 0.0064 BFGS: 8192 15:49:21 -370.504411 0.0054 BFGS: 8193 15:49:21 -370.504378 0.0058 BFGS: 8194 15:49:21 -370.504402 0.0040 BFGS: 8195 15:49:21 -370.504388 0.0064 BFGS: 8196 15:49:21 -370.504411 0.0038 BFGS: 8197 15:49:21 -370.504407 0.0057 BFGS: 8198 15:49:21 -370.504411 0.0055 BFGS: 8199 15:49:22 -370.504376 0.0057 BFGS: 8200 15:49:22 -370.504402 0.0039 BFGS: 8201 15:49:22 -370.504387 0.0063 BFGS: 8202 15:49:22 -370.504411 0.0039 BFGS: 8203 15:49:22 -370.504407 0.0056 BFGS: 8204 15:49:22 -370.504410 0.0055 BFGS: 8205 15:49:22 -370.504375 0.0055 BFGS: 8206 15:49:22 -370.504402 0.0039 BFGS: 8207 15:49:22 -370.504387 0.0062 BFGS: 8208 15:49:22 -370.504411 0.0039 BFGS: 8209 15:49:22 -370.504406 0.0056 BFGS: 8210 15:49:22 -370.504410 0.0055 BFGS: 8211 15:49:22 -370.504374 0.0054 BFGS: 8212 15:49:22 -370.504402 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15:49:49 -370.504411 0.0053 BFGS: 8596 15:49:49 -370.504412 0.0053 BFGS: 8597 15:49:49 -370.502868 0.0161 BFGS: 8598 15:49:49 -370.502911 0.0160 BFGS: 8599 15:49:49 -370.504366 0.0061 BFGS: 8600 15:49:50 -370.504407 0.0053 BFGS: 8601 15:49:50 -370.502868 0.0161 BFGS: 8602 15:49:50 -370.502913 0.0159 BFGS: 8603 15:49:50 -370.504363 0.0062 BFGS: 8604 15:49:50 -370.504406 0.0053 BFGS: 8605 15:49:50 -370.502869 0.0161 BFGS: 8606 15:49:50 -370.502913 0.0159 BFGS: 8607 15:49:50 -370.504362 0.0062 BFGS: 8608 15:49:50 -370.504405 0.0053 BFGS: 8609 15:49:50 -370.502870 0.0161 BFGS: 8610 15:49:50 -370.502914 0.0159 BFGS: 8611 15:49:50 -370.504361 0.0062 BFGS: 8612 15:49:50 -370.504405 0.0052 BFGS: 8613 15:49:50 -370.502870 0.0161 BFGS: 8614 15:49:51 -370.504403 0.0038 BFGS: 8615 15:49:51 -370.504396 0.0054 BFGS: 8616 15:49:51 -370.504410 0.0038 BFGS: 8617 15:49:51 -370.504409 0.0053 BFGS: 8618 15:49:51 -370.504411 0.0037 BFGS: 8619 15:49:51 -370.504411 0.0053 BFGS: 8620 15:49:51 -370.504412 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15:51:06 -370.504411 0.0038 BFGS: 9667 15:51:06 -370.504411 0.0053 BFGS: 9668 15:51:06 -370.504411 0.0054 BFGS: 9669 15:51:07 -370.502837 0.0162 BFGS: 9670 15:51:07 -370.502904 0.0160 BFGS: 9671 15:51:07 -370.504358 0.0061 BFGS: 9672 15:51:07 -370.504404 0.0053 BFGS: 9673 15:51:07 -370.502850 0.0161 BFGS: 9674 15:51:07 -370.502910 0.0159 BFGS: 9675 15:51:07 -370.504350 0.0063 BFGS: 9676 15:51:07 -370.504400 0.0052 BFGS: 9677 15:51:07 -370.502856 0.0161 BFGS: 9678 15:51:07 -370.504402 0.0039 BFGS: 9679 15:51:07 -370.504394 0.0053 BFGS: 9680 15:51:07 -370.504410 0.0038 BFGS: 9681 15:51:07 -370.504408 0.0053 BFGS: 9682 15:51:07 -370.504411 0.0038 BFGS: 9683 15:51:08 -370.504411 0.0053 BFGS: 9684 15:51:08 -370.504411 0.0054 BFGS: 9685 15:51:08 -370.502836 0.0162 BFGS: 9686 15:51:08 -370.502904 0.0160 BFGS: 9687 15:51:08 -370.504358 0.0061 BFGS: 9688 15:51:08 -370.504404 0.0053 BFGS: 9689 15:51:08 -370.502850 0.0161 BFGS: 9690 15:51:08 -370.502910 0.0159 BFGS: 9691 15:51:08 -370.504349 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15:51:10 -370.504407 0.0053 BFGS: 9718 15:51:10 -370.504411 0.0053 BFGS: 9719 15:51:10 -370.502836 0.0161 BFGS: 9720 15:51:10 -370.502904 0.0160 BFGS: 9721 15:51:10 -370.504357 0.0061 BFGS: 9722 15:51:10 -370.504404 0.0053 BFGS: 9723 15:51:10 -370.502849 0.0161 BFGS: 9724 15:51:11 -370.502910 0.0159 BFGS: 9725 15:51:11 -370.504349 0.0062 BFGS: 9726 15:51:11 -370.504400 0.0052 BFGS: 9727 15:51:11 -370.502855 0.0161 BFGS: 9728 15:51:11 -370.504402 0.0038 BFGS: 9729 15:51:11 -370.504394 0.0053 BFGS: 9730 15:51:11 -370.504410 0.0038 BFGS: 9731 15:51:11 -370.504408 0.0053 BFGS: 9732 15:51:11 -370.504411 0.0038 BFGS: 9733 15:51:11 -370.504410 0.0053 BFGS: 9734 15:51:11 -370.504411 0.0054 BFGS: 9735 15:51:11 -370.502835 0.0162 BFGS: 9736 15:51:11 -370.502903 0.0160 BFGS: 9737 15:51:12 -370.504357 0.0061 BFGS: 9738 15:51:12 -370.504404 0.0053 BFGS: 9739 15:51:12 -370.502849 0.0161 BFGS: 9740 15:51:12 -370.502910 0.0159 BFGS: 9741 15:51:12 -370.504349 0.0063 BFGS: 9742 15:51:12 -370.504400 0.0052 BFGS: 9743 15:51:12 -370.502855 0.0161 BFGS: 9744 15:51:12 -370.504402 0.0038 BFGS: 9745 15:51:12 -370.504394 0.0053 BFGS: 9746 15:51:12 -370.504410 0.0038 BFGS: 9747 15:51:12 -370.504408 0.0053 BFGS: 9748 15:51:12 -370.504411 0.0038 BFGS: 9749 15:51:12 -370.504410 0.0053 BFGS: 9750 15:51:12 -370.504411 0.0054 BFGS: 9751 15:51:13 -370.502835 0.0162 BFGS: 9752 15:51:13 -370.502903 0.0160 BFGS: 9753 15:51:13 -370.504357 0.0061 BFGS: 9754 15:51:13 -370.504404 0.0053 BFGS: 9755 15:51:13 -370.502849 0.0161 BFGS: 9756 15:51:13 -370.502910 0.0159 BFGS: 9757 15:51:13 -370.504349 0.0063 BFGS: 9758 15:51:13 -370.504400 0.0052 BFGS: 9759 15:51:13 -370.502855 0.0161 BFGS: 9760 15:51:13 -370.504402 0.0038 BFGS: 9761 15:51:13 -370.504394 0.0053 BFGS: 9762 15:51:13 -370.504410 0.0038 BFGS: 9763 15:51:13 -370.504408 0.0053 BFGS: 9764 15:51:14 -370.504411 0.0038 BFGS: 9765 15:51:14 -370.504410 0.0053 BFGS: 9766 15:51:14 -370.504411 0.0054 BFGS: 9767 15:51:14 -370.502835 0.0162 BFGS: 9768 15:51:14 -370.502903 0.0160 BFGS: 9769 15:51:14 -370.504357 0.0061 BFGS: 9770 15:51:14 -370.504404 0.0053 BFGS: 9771 15:51:14 -370.502848 0.0161 BFGS: 9772 15:51:14 -370.502910 0.0159 BFGS: 9773 15:51:14 -370.504348 0.0063 BFGS: 9774 15:51:14 -370.504400 0.0052 BFGS: 9775 15:51:14 -370.502855 0.0161 BFGS: 9776 15:51:14 -370.504402 0.0038 BFGS: 9777 15:51:14 -370.504394 0.0053 BFGS: 9778 15:51:15 -370.504410 0.0038 BFGS: 9779 15:51:15 -370.504408 0.0053 BFGS: 9780 15:51:15 -370.504411 0.0038 BFGS: 9781 15:51:15 -370.504410 0.0053 BFGS: 9782 15:51:15 -370.504411 0.0054 BFGS: 9783 15:51:15 -370.502834 0.0162 BFGS: 9784 15:51:15 -370.502903 0.0160 BFGS: 9785 15:51:15 -370.504357 0.0061 BFGS: 9786 15:51:15 -370.504404 0.0053 BFGS: 9787 15:51:15 -370.502848 0.0161 BFGS: 9788 15:51:15 -370.502910 0.0159 BFGS: 9789 15:51:15 -370.504348 0.0063 BFGS: 9790 15:51:15 -370.504399 0.0052 BFGS: 9791 15:51:15 -370.502854 0.0161 BFGS: 9792 15:51:16 -370.504402 0.0038 BFGS: 9793 15:51:16 -370.504394 0.0053 BFGS: 9794 15:51:16 -370.504410 0.0038 BFGS: 9795 15:51:16 -370.504408 0.0053 BFGS: 9796 15:51:16 -370.504411 0.0038 BFGS: 9797 15:51:16 -370.504410 0.0053 BFGS: 9798 15:51:16 -370.504411 0.0054 BFGS: 9799 15:51:16 -370.502834 0.0162 BFGS: 9800 15:51:16 -370.502903 0.0160 BFGS: 9801 15:51:16 -370.504356 0.0061 BFGS: 9802 15:51:16 -370.504403 0.0053 BFGS: 9803 15:51:16 -370.502848 0.0161 BFGS: 9804 15:51:17 -370.502910 0.0159 BFGS: 9805 15:51:17 -370.504348 0.0063 BFGS: 9806 15:51:17 -370.504399 0.0052 BFGS: 9807 15:51:17 -370.502854 0.0161 BFGS: 9808 15:51:17 -370.504402 0.0038 BFGS: 9809 15:51:17 -370.504394 0.0053 BFGS: 9810 15:51:17 -370.504410 0.0038 BFGS: 9811 15:51:17 -370.504408 0.0053 BFGS: 9812 15:51:17 -370.504411 0.0038 BFGS: 9813 15:51:17 -370.504410 0.0053 BFGS: 9814 15:51:17 -370.504411 0.0054 BFGS: 9815 15:51:17 -370.502833 0.0162 BFGS: 9816 15:51:17 -370.502903 0.0160 BFGS: 9817 15:51:17 -370.504356 0.0061 BFGS: 9818 15:51:18 -370.504403 0.0053 BFGS: 9819 15:51:18 -370.502847 0.0161 BFGS: 9820 15:51:18 -370.502910 0.0159 BFGS: 9821 15:51:18 -370.504348 0.0063 BFGS: 9822 15:51:18 -370.504399 0.0052 BFGS: 9823 15:51:18 -370.502854 0.0161 BFGS: 9824 15:51:18 -370.504402 0.0038 BFGS: 9825 15:51:18 -370.504394 0.0053 BFGS: 9826 15:51:18 -370.504410 0.0038 BFGS: 9827 15:51:18 -370.504408 0.0053 BFGS: 9828 15:51:18 -370.504411 0.0038 BFGS: 9829 15:51:18 -370.504410 0.0053 BFGS: 9830 15:51:18 -370.504411 0.0054 BFGS: 9831 15:51:18 -370.502833 0.0162 BFGS: 9832 15:51:19 -370.502903 0.0160 BFGS: 9833 15:51:19 -370.504356 0.0061 BFGS: 9834 15:51:19 -370.504403 0.0053 BFGS: 9835 15:51:19 -370.502847 0.0161 BFGS: 9836 15:51:19 -370.502910 0.0159 BFGS: 9837 15:51:19 -370.504347 0.0063 BFGS: 9838 15:51:19 -370.504399 0.0052 BFGS: 9839 15:51:19 -370.502854 0.0161 BFGS: 9840 15:51:19 -370.504402 0.0038 BFGS: 9841 15:51:19 -370.504394 0.0053 BFGS: 9842 15:51:19 -370.504410 0.0038 BFGS: 9843 15:51:19 -370.504408 0.0053 BFGS: 9844 15:51:19 -370.504411 0.0038 BFGS: 9845 15:51:19 -370.504410 0.0053 BFGS: 9846 15:51:19 -370.504411 0.0054 BFGS: 9847 15:51:20 -370.502833 0.0162 BFGS: 9848 15:51:20 -370.502903 0.0160 BFGS: 9849 15:51:20 -370.504356 0.0061 BFGS: 9850 15:51:20 -370.504403 0.0053 BFGS: 9851 15:51:20 -370.502847 0.0161 BFGS: 9852 15:51:20 -370.502910 0.0159 BFGS: 9853 15:51:20 -370.504347 0.0063 BFGS: 9854 15:51:20 -370.504399 0.0052 BFGS: 9855 15:51:20 -370.502854 0.0161 BFGS: 9856 15:51:20 -370.504402 0.0038 BFGS: 9857 15:51:20 -370.504394 0.0053 BFGS: 9858 15:51:20 -370.504410 0.0038 BFGS: 9859 15:51:20 -370.504408 0.0053 BFGS: 9860 15:51:20 -370.504411 0.0038 BFGS: 9861 15:51:21 -370.504410 0.0053 BFGS: 9862 15:51:21 -370.504411 0.0054 BFGS: 9863 15:51:21 -370.502832 0.0162 BFGS: 9864 15:51:21 -370.502903 0.0160 BFGS: 9865 15:51:21 -370.504356 0.0061 BFGS: 9866 15:51:21 -370.504403 0.0053 BFGS: 9867 15:51:21 -370.502847 0.0161 BFGS: 9868 15:51:21 -370.502910 0.0159 BFGS: 9869 15:51:21 -370.504347 0.0063 BFGS: 9870 15:51:21 -370.504399 0.0052 BFGS: 9871 15:51:21 -370.502853 0.0161 BFGS: 9872 15:51:21 -370.502913 0.0159 BFGS: 9873 15:51:21 -370.504343 0.0063 BFGS: 9874 15:51:21 -370.504397 0.0052 BFGS: 9875 15:51:21 -370.502857 0.0161 BFGS: 9876 15:51:22 -370.504403 0.0038 BFGS: 9877 15:51:22 -370.504393 0.0053 BFGS: 9878 15:51:22 -370.504410 0.0038 BFGS: 9879 15:51:22 -370.504407 0.0053 BFGS: 9880 15:51:22 -370.504411 0.0053 BFGS: 9881 15:51:22 -370.502832 0.0161 BFGS: 9882 15:51:22 -370.502903 0.0160 BFGS: 9883 15:51:22 -370.504355 0.0061 BFGS: 9884 15:51:22 -370.504403 0.0053 BFGS: 9885 15:51:22 -370.502847 0.0161 BFGS: 9886 15:51:22 -370.502910 0.0159 BFGS: 9887 15:51:22 -370.504347 0.0063 BFGS: 9888 15:51:22 -370.504399 0.0052 BFGS: 9889 15:51:23 -370.502853 0.0161 BFGS: 9890 15:51:23 -370.504402 0.0038 BFGS: 9891 15:51:23 -370.504394 0.0053 BFGS: 9892 15:51:23 -370.504410 0.0038 BFGS: 9893 15:51:23 -370.504408 0.0053 BFGS: 9894 15:51:23 -370.504411 0.0038 BFGS: 9895 15:51:23 -370.504410 0.0053 BFGS: 9896 15:51:23 -370.504411 0.0054 BFGS: 9897 15:51:23 -370.502832 0.0162 BFGS: 9898 15:51:23 -370.502903 0.0160 BFGS: 9899 15:51:23 -370.504355 0.0061 BFGS: 9900 15:51:23 -370.504403 0.0053 BFGS: 9901 15:51:23 -370.502846 0.0161 BFGS: 9902 15:51:23 -370.502910 0.0159 BFGS: 9903 15:51:24 -370.504346 0.0063 BFGS: 9904 15:51:24 -370.504399 0.0052 BFGS: 9905 15:51:24 -370.502853 0.0161 BFGS: 9906 15:51:24 -370.504402 0.0038 BFGS: 9907 15:51:24 -370.504394 0.0053 BFGS: 9908 15:51:24 -370.504410 0.0038 BFGS: 9909 15:51:24 -370.504408 0.0053 BFGS: 9910 15:51:24 -370.504411 0.0038 BFGS: 9911 15:51:24 -370.504410 0.0053 BFGS: 9912 15:51:24 -370.504411 0.0054 BFGS: 9913 15:51:24 -370.502831 0.0162 BFGS: 9914 15:51:24 -370.502902 0.0160 BFGS: 9915 15:51:24 -370.504355 0.0061 BFGS: 9916 15:51:25 -370.504403 0.0053 BFGS: 9917 15:51:25 -370.502846 0.0161 BFGS: 9918 15:51:25 -370.502910 0.0159 BFGS: 9919 15:51:25 -370.504346 0.0063 BFGS: 9920 15:51:25 -370.504399 0.0052 BFGS: 9921 15:51:25 -370.502853 0.0161 BFGS: 9922 15:51:25 -370.504402 0.0038 BFGS: 9923 15:51:25 -370.504394 0.0053 BFGS: 9924 15:51:25 -370.504410 0.0038 BFGS: 9925 15:51:25 -370.504408 0.0053 BFGS: 9926 15:51:25 -370.504411 0.0038 BFGS: 9927 15:51:25 -370.504410 0.0053 BFGS: 9928 15:51:25 -370.504411 0.0054 BFGS: 9929 15:51:25 -370.502831 0.0162 BFGS: 9930 15:51:25 -370.502902 0.0160 BFGS: 9931 15:51:26 -370.504355 0.0061 BFGS: 9932 15:51:26 -370.504403 0.0053 BFGS: 9933 15:51:26 -370.502846 0.0161 BFGS: 9934 15:51:26 -370.502910 0.0159 BFGS: 9935 15:51:26 -370.504346 0.0063 BFGS: 9936 15:51:26 -370.504399 0.0052 BFGS: 9937 15:51:26 -370.502853 0.0161 BFGS: 9938 15:51:26 -370.504402 0.0038 BFGS: 9939 15:51:26 -370.504394 0.0053 BFGS: 9940 15:51:26 -370.504410 0.0038 BFGS: 9941 15:51:26 -370.504408 0.0053 BFGS: 9942 15:51:26 -370.504411 0.0038 BFGS: 9943 15:51:26 -370.504410 0.0053 BFGS: 9944 15:51:26 -370.504411 0.0054 BFGS: 9945 15:51:27 -370.502831 0.0162 BFGS: 9946 15:51:27 -370.502902 0.0160 BFGS: 9947 15:51:27 -370.504355 0.0061 BFGS: 9948 15:51:27 -370.504403 0.0053 BFGS: 9949 15:51:27 -370.502845 0.0161 BFGS: 9950 15:51:27 -370.502910 0.0159 BFGS: 9951 15:51:27 -370.504346 0.0063 BFGS: 9952 15:51:27 -370.504399 0.0052 BFGS: 9953 15:51:27 -370.502852 0.0161 BFGS: 9954 15:51:27 -370.504402 0.0038 BFGS: 9955 15:51:27 -370.504394 0.0053 BFGS: 9956 15:51:27 -370.504410 0.0038 BFGS: 9957 15:51:27 -370.504408 0.0053 BFGS: 9958 15:51:27 -370.504411 0.0038 BFGS: 9959 15:51:27 -370.504410 0.0053 BFGS: 9960 15:51:28 -370.504411 0.0054 BFGS: 9961 15:51:28 -370.502830 0.0162 BFGS: 9962 15:51:28 -370.502902 0.0160 BFGS: 9963 15:51:28 -370.504355 0.0061 BFGS: 9964 15:51:28 -370.504403 0.0053 BFGS: 9965 15:51:28 -370.502845 0.0161 BFGS: 9966 15:51:28 -370.502909 0.0159 BFGS: 9967 15:51:28 -370.504346 0.0063 BFGS: 9968 15:51:28 -370.504398 0.0052 BFGS: 9969 15:51:28 -370.502852 0.0161 BFGS: 9970 15:51:28 -370.504402 0.0038 BFGS: 9971 15:51:28 -370.504394 0.0053 BFGS: 9972 15:51:28 -370.504410 0.0038 BFGS: 9973 15:51:28 -370.504408 0.0053 BFGS: 9974 15:51:28 -370.504411 0.0038 BFGS: 9975 15:51:29 -370.504410 0.0053 BFGS: 9976 15:51:29 -370.504411 0.0054 BFGS: 9977 15:51:29 -370.502830 0.0162 BFGS: 9978 15:51:29 -370.502902 0.0160 BFGS: 9979 15:51:29 -370.504354 0.0061 BFGS: 9980 15:51:29 -370.504403 0.0053 BFGS: 9981 15:51:29 -370.502845 0.0161 BFGS: 9982 15:51:29 -370.502909 0.0159 BFGS: 9983 15:51:29 -370.504345 0.0063 BFGS: 9984 15:51:29 -370.504398 0.0052 BFGS: 9985 15:51:29 -370.502852 0.0161 BFGS: 9986 15:51:29 -370.504402 0.0038 BFGS: 9987 15:51:29 -370.504394 0.0053 BFGS: 9988 15:51:29 -370.504410 0.0038 BFGS: 9989 15:51:30 -370.504408 0.0053 BFGS: 9990 15:51:30 -370.504411 0.0038 BFGS: 9991 15:51:30 -370.504410 0.0053 BFGS: 9992 15:51:30 -370.504411 0.0054 BFGS: 9993 15:51:30 -370.502830 0.0162 BFGS: 9994 15:51:30 -370.502902 0.0160 BFGS: 9995 15:51:30 -370.504354 0.0061 BFGS: 9996 15:51:30 -370.504403 0.0053 BFGS: 9997 15:51:30 -370.502845 0.0161 BFGS: 9998 15:51:30 -370.502909 0.0159 BFGS: 9999 15:51:30 -370.504345 0.0063 BFGS: 10000 15:51:30 -370.504398 0.0052 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.004308684129682134 eV/Angstrom Maximum stress component: 0.00022505614790715135 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.65999235 0.76361866 0.68007568] [0.34000765 0.23638134 0.68007568] [0.34000765 0.76361866 0.31992432] [0.65999235 0.23638134 0.31992432] [0.59000765 0.48638134 0.56992432] [0.90999235 0.01361866 0.56992432] [0.90999235 0.48638134 0.93007568] [0.59000765 0.01361866 0.93007568] [0.65999235 0.26361866 0.18007568] [0.34000765 0.73638134 0.18007568] [0.34000765 0.26361866 0.81992432] [0.65999235 0.73638134 0.81992432] [0.59000765 0.98638134 0.06992432] [0.90999235 0.51361866 0.06992432] [0.90999235 0.98638134 0.43007568] [0.59000765 0.51361866 0.43007568] [0.15999235 0.76361866 0.18007568] [0.84000765 0.23638134 0.18007568] [0.84000765 0.76361866 0.81992432] [0.15999235 0.23638134 0.81992432] [0.09000765 0.48638134 0.06992432] [0.40999235 0.01361866 0.06992432] [0.40999235 0.48638134 0.43007568] [0.09000765 0.01361866 0.43007568] [0.15999235 0.26361866 0.68007568] [0.84000765 0.73638134 0.68007568] [0.84000765 0.26361866 0.31992432] [0.15999235 0.73638134 0.31992432] [0.09000765 0.98638134 0.56992432] [0.40999235 0.51361866 0.56992432] [0.40999235 0.98638134 0.93007568] [0.09000765 0.51361866 0.93007568] [0.5652279 0.33394334 0.05151658] [0.4347721 0.66605666 0.05151658] [0.4347721 0.33394334 0.94848342] [0.5652279 0.66605666 0.94848342] [0.6847721 0.91605666 0.19848342] [0.8152279 0.58394334 0.19848342] [0.8152279 0.91605666 0.30151658] [0.6847721 0.58394334 0.30151658] [0.5652279 0.83394334 0.55151658] [0.4347721 0.16605666 0.55151658] [0.4347721 0.83394334 0.44848342] [0.5652279 0.16605666 0.44848342] [0.6847721 0.41605666 0.69848342] [0.8152279 0.08394334 0.69848342] [0.8152279 0.41605666 0.80151658] [0.6847721 0.08394334 0.80151658] [0.0652279 0.33394334 0.55151658] [0.9347721 0.66605666 0.55151658] [0.9347721 0.33394334 0.44848342] [0.0652279 0.66605666 0.44848342] [0.1847721 0.91605666 0.69848342] [0.3152279 0.58394334 0.69848342] [0.3152279 0.91605666 0.80151658] [0.1847721 0.58394334 0.80151658] [0.0652279 0.83394334 0.05151658] [0.9347721 0.16605666 0.05151658] [0.9347721 0.83394334 0.94848342] [0.0652279 0.16605666 0.94848342] [0.1847721 0.41605666 0.19848342] [0.3152279 0.08394334 0.19848342] [0.3152279 0.41605666 0.30151658] [0.1847721 0.08394334 0.30151658] [0.61532803 0.42043025 0.12644829] [0.38467197 0.57956975 0.12644829] [0.38467197 0.42043025 0.87355171] [0.61532803 0.57956975 0.87355171] [0.63467197 0.82956975 0.12355171] [0.86532803 0.67043025 0.12355171] [0.86532803 0.82956975 0.37644829] [0.63467197 0.67043025 0.37644829] [0.61532803 0.92043025 0.62644829] [0.38467197 0.07956975 0.62644829] [0.38467197 0.92043025 0.37355171] [0.61532803 0.07956975 0.37355171] [0.63467197 0.32956975 0.62355171] [0.86532803 0.17043025 0.62355171] [0.86532803 0.32956975 0.87644829] [0.63467197 0.17043025 0.87644829] [0.11532803 0.42043025 0.62644829] [0.88467197 0.57956975 0.62644829] [0.88467197 0.42043025 0.37355171] [0.11532803 0.57956975 0.37355171] [0.13467197 0.82956975 0.62355171] [0.36532803 0.67043025 0.62355171] [0.36532803 0.82956975 0.87644829] [0.13467197 0.67043025 0.87644829] [0.11532803 0.92043025 0.12644829] [0.88467197 0.07956975 0.12644829] [0.88467197 0.92043025 0.87355171] [0.11532803 0.07956975 0.87355171] [0.13467197 0.32956975 0.12355171] [0.36532803 0.17043025 0.12355171] [0.36532803 0.32956975 0.37644829] [0.13467197 0.17043025 0.37644829] [0.70319358 0.34259996 0.99551428] [0.29680642 0.65740004 0.99551428] [0.29680642 0.34259996 0.00448572] [0.70319358 0.65740004 0.00448572] [0.54680642 0.90740004 0.25448572] [0.95319358 0.59259996 0.25448572] [0.95319358 0.90740004 0.24551428] [0.54680642 0.59259996 0.24551428] [0.70319358 0.84259996 0.49551428] [0.29680642 0.15740004 0.49551428] [0.29680642 0.84259996 0.50448572] [0.70319358 0.15740004 0.50448572] [0.54680642 0.40740004 0.75448572] [0.95319358 0.09259996 0.75448572] [0.95319358 0.40740004 0.74551428] [0.54680642 0.09259996 0.74551428] [0.20319358 0.34259996 0.49551428] [0.79680642 0.65740004 0.49551428] [0.79680642 0.34259996 0.50448572] [0.20319358 0.65740004 0.50448572] [0.04680642 0.90740004 0.75448572] [0.45319358 0.59259996 0.75448572] [0.45319358 0.90740004 0.74551428] [0.04680642 0.59259996 0.74551428] [0.20319358 0.84259996 0.99551428] [0.79680642 0.15740004 0.99551428] [0.79680642 0.84259996 0.00448572] [0.20319358 0.15740004 0.00448572] [0.04680642 0.40740004 0.25448572] [0.45319358 0.09259996 0.25448572] [0.45319358 0.40740004 0.24551428] [0.04680642 0.09259996 0.24551428]] cellpar = Cell([12.01282217354907, 10.125512221929487, 25.750458498696943]) forces = [[-5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 6.45152276e-06] [-5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [-5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 6.45152276e-06] [-5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [-5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 6.45152276e-06] [-5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [-5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 6.45152276e-06] [ 5.50192396e-05 2.14682200e-03 6.45152276e-06] [-5.50192396e-05 -2.14682200e-03 6.45152276e-06] [-5.50192396e-05 2.14682200e-03 -6.45152276e-06] [ 5.50192396e-05 -2.14682200e-03 -6.45152276e-06] [ 2.35696952e-04 -2.01786579e-03 4.24766952e-05] [-2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 -4.24766952e-05] [-2.35696952e-04 2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 4.24766952e-05] [ 2.35696952e-04 -2.01786579e-03 4.24766952e-05] [-2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 -4.24766952e-05] [-2.35696952e-04 2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 4.24766952e-05] [ 2.35696952e-04 -2.01786579e-03 4.24766952e-05] [-2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 -4.24766952e-05] [-2.35696952e-04 2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 4.24766952e-05] [ 2.35696952e-04 -2.01786579e-03 4.24766952e-05] [-2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 -4.24766952e-05] [-2.35696952e-04 2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 -2.01786579e-03 -4.24766952e-05] [ 2.35696952e-04 2.01786579e-03 4.24766952e-05] [-2.35696952e-04 -2.01786579e-03 4.24766952e-05] [-7.76425000e-04 2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 4.18796348e-03] [-7.76425000e-04 2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 4.18796348e-03] [-7.76425000e-04 2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 4.18796348e-03] [-7.76425000e-04 2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [ 7.76425000e-04 -2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 2.66928265e-03 -4.18796348e-03] [-7.76425000e-04 -2.66928265e-03 4.18796348e-03] [ 7.76425000e-04 2.66928265e-03 4.18796348e-03] [-8.74306916e-04 -2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 4.30868413e-03] [-8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 -4.30868413e-03] [-8.74306916e-04 -2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 4.30868413e-03] [-8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 -4.30868413e-03] [-8.74306916e-04 -2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 4.30868413e-03] [-8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 -4.30868413e-03] [-8.74306916e-04 -2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 4.30868413e-03] [ 8.74306916e-04 2.30505358e-03 4.30868413e-03] [-8.74306916e-04 -2.30505358e-03 4.30868413e-03] [-8.74306916e-04 2.30505358e-03 -4.30868413e-03] [ 8.74306916e-04 -2.30505358e-03 -4.30868413e-03]] stress = [5.19534152e-05 2.25056148e-04 1.94727140e-04 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.8073243493174065 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.67106319 0.77155074 0.6736802 ] [0.59023001 0.34045574 0.05119683] [0.64057497 0.42432695 0.12110122] [0.7128002 0.34092385 0.9980938 ]] spacegroup = 70 cell = [[12.7236, 0, 0], [0, 10.0152, 0], [0, 0, 25.4018]] ========================================= Step Time Energy fmax BFGS: 0 15:51:37 -335.365338 2.5748 BFGS: 1 15:51:37 -346.033424 2.7460 BFGS: 2 15:51:37 -361.413396 2.6850 BFGS: 3 15:51:37 -353.283252 4.5012 BFGS: 4 15:51:37 -362.913490 2.8225 BFGS: 5 15:51:38 -360.317683 3.0319 BFGS: 6 15:51:38 -365.608543 2.6796 BFGS: 7 15:51:38 -358.922473 4.4172 BFGS: 8 15:51:38 -367.617922 2.8042 BFGS: 9 15:51:38 -363.254766 2.7938 BFGS: 10 15:51:38 -366.557282 2.5008 BFGS: 11 15:51:38 -360.742186 4.1923 BFGS: 12 15:51:38 -368.582601 2.1893 BFGS: 13 15:51:38 -365.728835 2.8794 BFGS: 14 15:51:38 -368.693057 2.3161 BFGS: 15 15:51:38 -359.839998 4.0659 BFGS: 16 15:51:38 -367.810228 3.7918 BFGS: 17 15:51:38 -362.917491 2.9971 BFGS: 18 15:51:38 -367.134792 2.7138 BFGS: 19 15:51:38 -363.047423 3.9894 BFGS: 20 15:51:38 -369.544875 1.5226 BFGS: 21 15:51:39 -368.252172 2.9361 BFGS: 22 15:51:39 -369.717351 0.8168 BFGS: 23 15:51:39 -369.727465 1.1701 BFGS: 24 15:51:39 -369.843844 0.2319 BFGS: 25 15:51:39 -369.876338 0.1149 BFGS: 26 15:51:39 -369.928618 0.1842 BFGS: 27 15:51:39 -369.936528 0.1511 BFGS: 28 15:51:39 -369.965502 0.1216 BFGS: 29 15:51:39 -369.961980 0.2064 BFGS: 30 15:51:39 -369.975615 0.3032 BFGS: 31 15:51:39 -369.985132 0.3553 BFGS: 32 15:51:39 -370.017782 0.3695 BFGS: 33 15:51:39 -370.068740 0.3475 BFGS: 34 15:51:39 -370.101449 0.3063 BFGS: 35 15:51:40 -370.132407 0.2631 BFGS: 36 15:51:40 -370.158942 0.2171 BFGS: 37 15:51:40 -370.178985 0.1774 BFGS: 38 15:51:40 -370.189498 0.1555 BFGS: 39 15:51:40 -370.198766 0.0886 BFGS: 40 15:51:40 -370.203231 0.0735 BFGS: 41 15:51:40 -370.207134 0.0676 BFGS: 42 15:51:40 -370.212874 0.1072 BFGS: 43 15:51:40 -370.221286 0.1556 BFGS: 44 15:51:40 -370.229677 0.1662 BFGS: 45 15:51:40 -370.235010 0.0785 BFGS: 46 15:51:40 -370.240306 0.0988 BFGS: 47 15:51:40 -370.244187 0.1402 BFGS: 48 15:51:40 -370.256060 0.2083 BFGS: 49 15:51:40 -370.267700 0.2303 BFGS: 50 15:51:41 -370.279218 0.2342 BFGS: 51 15:51:41 -370.291372 0.2203 BFGS: 52 15:51:41 -370.297364 0.2096 BFGS: 53 15:51:41 -370.318811 0.1084 BFGS: 54 15:51:41 -370.324157 0.1075 BFGS: 55 15:51:41 -370.330715 0.1401 BFGS: 56 15:51:41 -370.335601 0.1498 BFGS: 57 15:51:41 -370.340493 0.1320 BFGS: 58 15:51:41 -370.351898 0.0905 BFGS: 59 15:51:41 -370.357196 0.0853 BFGS: 60 15:51:41 -370.360080 0.0753 BFGS: 61 15:51:41 -370.363005 0.0675 BFGS: 62 15:51:41 -370.366445 0.1040 BFGS: 63 15:51:41 -370.368773 0.0794 BFGS: 64 15:51:41 -370.371286 0.0917 BFGS: 65 15:51:42 -370.372506 0.0919 BFGS: 66 15:51:42 -370.379296 0.0906 BFGS: 67 15:51:42 -370.382033 0.1396 BFGS: 68 15:51:42 -370.387057 0.1548 BFGS: 69 15:51:42 -370.392327 0.1554 BFGS: 70 15:51:42 -370.397330 0.1499 BFGS: 71 15:51:42 -370.403742 0.1343 BFGS: 72 15:51:42 -370.409534 0.1175 BFGS: 73 15:51:42 -370.414968 0.1028 BFGS: 74 15:51:42 -370.420168 0.0886 BFGS: 75 15:51:42 -370.425106 0.0750 BFGS: 76 15:51:42 -370.429857 0.0672 BFGS: 77 15:51:42 -370.434455 0.0606 BFGS: 78 15:51:42 -370.438913 0.0550 BFGS: 79 15:51:43 -370.443185 0.0501 BFGS: 80 15:51:43 -370.457937 0.0462 BFGS: 81 15:51:43 -370.433669 0.0420 BFGS: 82 15:51:43 -370.435116 0.0282 BFGS: 83 15:51:43 -370.436111 0.0128 BFGS: 84 15:51:43 -370.436742 0.0179 BFGS: 85 15:51:43 -370.437426 0.0180 BFGS: 86 15:51:43 -370.437637 0.0170 BFGS: 87 15:51:43 -370.437772 0.0115 BFGS: 88 15:51:43 -370.437968 0.0084 BFGS: 89 15:51:43 -370.438046 0.0097 BFGS: 90 15:51:43 -370.465271 0.0214 BFGS: 91 15:51:44 -370.465577 0.0146 BFGS: 92 15:51:44 -370.437837 0.0164 BFGS: 93 15:51:44 -370.438092 0.0090 BFGS: 94 15:51:44 -370.438270 0.0045 BFGS: 95 15:51:44 -370.465553 0.0169 BFGS: 96 15:51:44 -370.437842 0.0204 BFGS: 97 15:51:44 -370.437969 0.0467 BFGS: 98 15:51:44 -370.438315 0.0110 BFGS: 99 15:51:44 -370.438364 0.0069 BFGS: 100 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16:03:45 -370.493261 0.0000 BFGS: 9998 16:03:45 -370.493261 0.0000 BFGS: 9999 16:03:45 -370.493261 0.0000 BFGS: 10000 16:03:45 -370.493261 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.50352234897105e-06 eV/Angstrom Maximum stress component: 3.0354339221521154e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.66182396 0.76428901 0.68132078] [0.33817604 0.23571099 0.68132078] [0.33817604 0.76428901 0.31867922] [0.66182396 0.23571099 0.31867922] [0.58817604 0.48571099 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0.12694261] [0.88080345 0.92127992 0.87305739] [0.11919655 0.07872008 0.87305739] [0.13080345 0.32872008 0.12305739] [0.36919655 0.17127992 0.12305739] [0.36919655 0.32872008 0.37694261] [0.13080345 0.17127992 0.37694261] [0.70480945 0.34332666 0.99421768] [0.29519055 0.65667334 0.99421768] [0.29519055 0.34332666 0.00578232] [0.70480945 0.65667334 0.00578232] [0.54519055 0.90667334 0.25578232] [0.95480945 0.59332666 0.25578232] [0.95480945 0.90667334 0.24421768] [0.54519055 0.59332666 0.24421768] [0.70480945 0.84332666 0.49421768] [0.29519055 0.15667334 0.49421768] [0.29519055 0.84332666 0.50578232] [0.70480945 0.15667334 0.50578232] [0.54519055 0.40667334 0.75578232] [0.95480945 0.09332666 0.75578232] [0.95480945 0.40667334 0.74421768] [0.54519055 0.09332666 0.74421768] [0.20480945 0.34332666 0.49421768] [0.79519055 0.65667334 0.49421768] [0.79519055 0.34332666 0.50578232] [0.20480945 0.65667334 0.50578232] [0.04519055 0.90667334 0.75578232] [0.45480945 0.59332666 0.75578232] [0.45480945 0.90667334 0.74421768] [0.04519055 0.59332666 0.74421768] [0.20480945 0.84332666 0.99421768] [0.79519055 0.15667334 0.99421768] [0.79519055 0.84332666 0.00578232] [0.20480945 0.15667334 0.00578232] [0.04519055 0.40667334 0.25578232] [0.45480945 0.09332666 0.25578232] [0.45480945 0.40667334 0.24421768] [0.04519055 0.09332666 0.24421768]] cellpar = Cell([12.313347675660149, 10.096831323552212, 25.2841949858254]) forces = [[-3.58669049e-06 1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 9.38313414e-06] [-3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 -9.38313414e-06] [-3.58669049e-06 1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 9.38313414e-06] [-3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 -9.38313414e-06] [-3.58669049e-06 1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 9.38313414e-06] [-3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 -9.38313414e-06] [-3.58669049e-06 1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 9.38313414e-06] [ 3.58669049e-06 -1.86282001e-06 9.38313414e-06] [-3.58669049e-06 1.86282001e-06 9.38313414e-06] [-3.58669049e-06 -1.86282001e-06 -9.38313414e-06] [ 3.58669049e-06 1.86282001e-06 -9.38313414e-06] [ 3.14859811e-06 -2.00583903e-06 9.50352235e-06] [-3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 -9.50352235e-06] [-3.14859811e-06 2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 9.50352235e-06] [ 3.14859811e-06 -2.00583903e-06 9.50352235e-06] [-3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 -9.50352235e-06] [-3.14859811e-06 2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 9.50352235e-06] [ 3.14859811e-06 -2.00583903e-06 9.50352235e-06] [-3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 -9.50352235e-06] [-3.14859811e-06 2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 9.50352235e-06] [ 3.14859811e-06 -2.00583903e-06 9.50352235e-06] [-3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 -9.50352235e-06] [-3.14859811e-06 2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 -2.00583903e-06 -9.50352235e-06] [ 3.14859811e-06 2.00583903e-06 9.50352235e-06] [-3.14859811e-06 -2.00583903e-06 9.50352235e-06] [-7.18805108e-08 3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 4.62410327e-08] [-7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 -4.62410327e-08] [-7.18805108e-08 3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 4.62410327e-08] [-7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 -4.62410327e-08] [-7.18805108e-08 3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 4.62410327e-08] [-7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 -4.62410327e-08] [-7.18805108e-08 3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 4.62410327e-08] [ 7.18805108e-08 -3.83918795e-08 4.62410327e-08] [-7.18805108e-08 3.83918795e-08 4.62410327e-08] [-7.18805108e-08 -3.83918795e-08 -4.62410327e-08] [ 7.18805108e-08 3.83918795e-08 -4.62410327e-08] [-4.66768109e-08 -1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 -2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 2.29486885e-08] [-4.66768109e-08 -1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 -2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 2.29486885e-08] [-4.66768109e-08 -1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 -2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 2.29486885e-08] [-4.66768109e-08 -1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 -2.29486885e-08] [ 4.66768109e-08 1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 -1.41455070e-07 -2.29486885e-08] [-4.66768109e-08 1.41455070e-07 2.29486885e-08] [ 4.66768109e-08 -1.41455070e-07 2.29486885e-08]] stress = [3.58027136e-08 3.58933160e-08 3.03543392e-07 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.8072373375336195 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.56244224 0.47462599 0.96861895] [0.56259607 0.42231653 0.84405628] [0.68756342 0.30502077 0.84383364] [0.56289625 0.14467979 0.71844491]] spacegroup = 70 cell = [[15.6083, 0, 0], [0, 1.776, 0], [0, 0, 31.043]] ========================================= Step Time Energy fmax BFGS: 0 16:03:52 63.575054 6.2095 BFGS: 1 16:03:52 62.937929 6.1965 BFGS: 2 16:03:52 62.303821 6.1835 BFGS: 3 16:03:53 61.671802 6.1704 BFGS: 4 16:03:53 61.041474 6.1566 BFGS: 5 16:03:53 60.412533 6.1436 BFGS: 6 16:03:53 59.784863 6.1306 BFGS: 7 16:03:54 59.158371 6.1176 BFGS: 8 16:03:54 58.532995 6.1047 BFGS: 9 16:03:54 57.908695 6.0918 BFGS: 10 16:03:54 57.285441 6.0789 BFGS: 11 16:03:55 56.663212 6.0660 BFGS: 12 16:03:55 56.041993 6.0532 BFGS: 13 16:03:55 55.421771 6.0403 BFGS: 14 16:03:56 54.802536 6.0275 BFGS: 15 16:03:56 54.184282 6.0148 BFGS: 16 16:03:56 53.567002 6.0020 BFGS: 17 16:03:56 52.950691 5.9893 BFGS: 18 16:03:57 52.335344 5.9767 BFGS: 19 16:03:57 51.720959 5.9640 BFGS: 20 16:03:57 51.107532 5.9514 BFGS: 21 16:03:57 50.495060 5.9388 BFGS: 22 16:03:58 49.883540 5.9262 BFGS: 23 16:03:58 49.272971 5.9137 BFGS: 24 16:03:58 48.663351 5.9012 BFGS: 25 16:03:58 48.054677 5.8887 BFGS: 26 16:03:59 47.446947 5.8762 BFGS: 27 16:03:59 46.840161 5.8638 BFGS: 28 16:03:59 46.234316 5.8514 BFGS: 29 16:04:00 45.629411 5.8390 BFGS: 30 16:04:00 45.025445 5.8267 BFGS: 31 16:04:00 44.422416 5.8143 BFGS: 32 16:04:00 43.820322 5.8021 BFGS: 33 16:04:01 43.219163 5.7898 BFGS: 34 16:04:01 42.618937 5.7776 BFGS: 35 16:04:01 42.019642 5.7653 BFGS: 36 16:04:01 41.421278 5.7532 BFGS: 37 16:04:02 40.823842 5.7410 BFGS: 38 16:04:02 40.227334 5.7289 BFGS: 39 16:04:02 39.631752 5.7168 BFGS: 40 16:04:03 39.037095 5.7047 BFGS: 41 16:04:03 38.443360 5.6927 BFGS: 42 16:04:03 37.850547 5.6806 BFGS: 43 16:04:03 37.258654 5.6687 BFGS: 44 16:04:04 36.667679 5.6567 BFGS: 45 16:04:04 36.077620 5.6447 BFGS: 46 16:04:04 35.488476 5.6328 BFGS: 47 16:04:04 34.900244 5.6209 BFGS: 48 16:04:05 34.312923 5.6091 BFGS: 49 16:04:05 33.726510 5.5973 BFGS: 50 16:04:05 33.141005 5.5855 BFGS: 51 16:04:06 32.556708 5.5659 BFGS: 52 16:04:06 31.972723 5.5543 BFGS: 53 16:04:06 31.389646 5.5427 BFGS: 54 16:04:07 30.807473 5.5311 BFGS: 55 16:04:07 30.226204 5.5195 BFGS: 56 16:04:07 29.645836 5.5079 BFGS: 57 16:04:07 29.066366 5.4964 BFGS: 58 16:04:08 28.487795 5.4849 BFGS: 59 16:04:08 27.910120 5.4734 BFGS: 60 16:04:08 27.333341 5.4620 BFGS: 61 16:04:09 26.757460 5.4506 BFGS: 62 16:04:09 26.182479 5.4392 BFGS: 63 16:04:09 25.608405 5.4278 BFGS: 64 16:04:09 25.035245 5.4164 BFGS: 65 16:04:10 24.463012 5.4051 BFGS: 66 16:04:10 23.891721 5.3938 BFGS: 67 16:04:10 23.321383 5.3825 BFGS: 68 16:04:10 22.751994 5.3713 BFGS: 69 16:04:11 22.183537 5.3600 BFGS: 70 16:04:11 21.615987 5.3488 BFGS: 71 16:04:11 21.049330 5.3377 BFGS: 72 16:04:11 20.483557 5.3265 BFGS: 73 16:04:12 19.918665 5.3154 BFGS: 74 16:04:12 19.354649 5.3043 BFGS: 75 16:04:12 18.791508 5.2932 BFGS: 76 16:04:13 18.229240 5.2821 BFGS: 77 16:04:13 17.667844 5.2711 BFGS: 78 16:04:13 17.107317 5.2601 BFGS: 79 16:04:13 16.547658 5.2491 BFGS: 80 16:04:14 15.988865 5.2381 BFGS: 81 16:04:14 15.430936 5.2272 BFGS: 82 16:04:14 14.873870 5.2163 BFGS: 83 16:04:14 14.317665 5.2054 BFGS: 84 16:04:15 13.762319 5.1945 BFGS: 85 16:04:15 13.207830 5.1837 BFGS: 86 16:04:15 12.654198 5.1729 BFGS: 87 16:04:15 12.101419 5.1621 BFGS: 88 16:04:16 11.549493 5.1513 BFGS: 89 16:04:16 10.998418 5.1406 BFGS: 90 16:04:16 10.448193 5.1298 BFGS: 91 16:04:16 9.898815 5.1191 BFGS: 92 16:04:17 9.350284 5.1085 BFGS: 93 16:04:17 8.802598 5.0978 BFGS: 94 16:04:17 8.255754 5.0872 BFGS: 95 16:04:17 7.709753 5.0766 BFGS: 96 16:04:17 7.164593 5.0660 BFGS: 97 16:04:18 6.620271 5.0554 BFGS: 98 16:04:18 6.076787 5.0449 BFGS: 99 16:04:18 5.534140 5.0344 BFGS: 100 16:04:18 4.992328 5.0239 BFGS: 101 16:04:19 4.451350 5.0134 BFGS: 102 16:04:19 3.911204 5.0030 BFGS: 103 16:04:19 3.371890 4.9925 BFGS: 104 16:04:20 2.833406 4.9821 BFGS: 105 16:04:20 2.295774 4.9708 BFGS: 106 16:04:20 1.759047 4.9605 BFGS: 107 16:04:20 1.223147 4.9502 BFGS: 108 16:04:21 0.688074 4.9399 BFGS: 109 16:04:21 0.153825 4.9296 BFGS: 110 16:04:21 -0.379601 4.9193 BFGS: 111 16:04:22 -0.912207 4.9091 BFGS: 112 16:04:22 -1.443992 4.8989 BFGS: 113 16:04:22 -1.974958 4.8887 BFGS: 114 16:04:22 -2.505107 4.8785 BFGS: 115 16:04:23 -3.034440 4.8684 BFGS: 116 16:04:23 -3.562957 4.8583 BFGS: 117 16:04:23 -4.090660 4.8482 BFGS: 118 16:04:24 -4.617550 4.8381 BFGS: 119 16:04:24 -5.143628 4.8281 BFGS: 120 16:04:24 -5.668896 4.8181 BFGS: 121 16:04:25 -6.193356 4.8081 BFGS: 122 16:04:25 -6.717007 4.7981 BFGS: 123 16:04:25 -7.239853 4.7881 BFGS: 124 16:04:25 -7.761894 4.7782 BFGS: 125 16:04:26 -8.283132 4.7683 BFGS: 126 16:04:26 -8.803570 4.7584 BFGS: 127 16:04:26 -9.323208 4.7485 BFGS: 128 16:04:26 -9.842048 4.7387 BFGS: 129 16:04:27 -10.360092 4.7289 BFGS: 130 16:04:27 -10.877343 4.7191 BFGS: 131 16:04:27 -11.393802 4.7093 BFGS: 132 16:04:28 -11.909470 4.6996 BFGS: 133 16:04:28 -12.424350 4.6898 BFGS: 134 16:04:28 -12.938443 4.6801 BFGS: 135 16:04:28 -13.451752 4.6705 BFGS: 136 16:04:29 -13.964277 4.6608 BFGS: 137 16:04:29 -14.476015 4.6508 BFGS: 138 16:04:29 -14.986910 4.6412 BFGS: 139 16:04:29 -15.497027 4.6316 BFGS: 140 16:04:30 -16.006370 4.6221 BFGS: 141 16:04:30 -16.514939 4.6125 BFGS: 142 16:04:30 -17.022736 4.6030 BFGS: 143 16:04:30 -17.529762 4.5935 BFGS: 144 16:04:31 -18.036020 4.5840 BFGS: 145 16:04:31 -18.541510 4.5746 BFGS: 146 16:04:31 -19.046230 4.5644 BFGS: 147 16:04:32 -19.550059 4.5550 BFGS: 148 16:04:32 -20.053130 4.5456 BFGS: 149 16:04:32 -20.555443 4.5363 BFGS: 150 16:04:33 -21.056999 4.5269 BFGS: 151 16:04:33 -21.557798 4.5176 BFGS: 152 16:04:33 -22.057842 4.5083 BFGS: 153 16:04:33 -22.557132 4.4991 BFGS: 154 16:04:34 -23.055667 4.4898 BFGS: 155 16:04:34 -23.553450 4.4806 BFGS: 156 16:04:34 -24.050480 4.4714 BFGS: 157 16:04:35 -24.546759 4.4622 BFGS: 158 16:04:35 -25.042287 4.4531 BFGS: 159 16:04:35 -25.537064 4.4439 BFGS: 160 16:04:35 -26.031086 4.4348 BFGS: 161 16:04:36 -26.523243 4.4257 BFGS: 162 16:04:36 -27.015455 4.4167 BFGS: 163 16:04:36 -27.506673 4.4076 BFGS: 164 16:04:36 -27.997217 4.3986 BFGS: 165 16:04:37 -28.486950 4.3896 BFGS: 166 16:04:37 -28.975950 4.3806 BFGS: 167 16:04:37 -29.464185 4.3716 BFGS: 168 16:04:37 -29.951687 4.3627 BFGS: 169 16:04:38 -30.438433 4.3538 BFGS: 170 16:04:38 -30.924458 4.3449 BFGS: 171 16:04:38 -31.409674 4.3360 BFGS: 172 16:04:38 -31.894084 4.3271 BFGS: 173 16:04:39 -32.377604 4.3175 BFGS: 174 16:04:39 -32.860481 4.3087 BFGS: 175 16:04:39 -33.342504 4.2999 BFGS: 176 16:04:39 -33.823656 4.2911 BFGS: 177 16:04:40 -34.304204 4.2824 BFGS: 178 16:04:40 -34.784049 4.2737 BFGS: 179 16:04:40 -35.263146 4.2650 BFGS: 180 16:04:40 -35.741501 4.2563 BFGS: 181 16:04:41 -36.218963 4.2477 BFGS: 182 16:04:41 -36.695846 4.2390 BFGS: 183 16:04:41 -37.172013 4.2304 BFGS: 184 16:04:41 -37.647472 4.2219 BFGS: 185 16:04:42 -38.122224 4.2133 BFGS: 186 16:04:42 -38.596254 4.2048 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16:16:25 -283.848660 0.1579 BFGS: 7000 16:16:26 -283.850786 0.1568 BFGS: 7001 16:16:26 -283.759370 0.1505 BFGS: 7002 16:16:26 -283.764834 0.1547 BFGS: 7003 16:16:26 -283.861075 0.1577 BFGS: 7004 16:16:26 -283.849541 0.1574 BFGS: 7005 16:16:26 -283.761498 0.1519 BFGS: 7006 16:16:26 -283.851495 0.1563 BFGS: 7007 16:16:26 -283.764728 0.1547 BFGS: 7008 16:16:26 -283.851921 0.1560 BFGS: 7009 16:16:26 -283.852175 0.1558 BFGS: 7010 16:16:26 -283.756119 0.1474 BFGS: 7011 16:16:27 -283.763109 0.1536 BFGS: 7012 16:16:27 -283.862213 0.1577 BFGS: 7013 16:16:27 -283.850470 0.1571 BFGS: 7014 16:16:27 -283.759843 0.1508 BFGS: 7015 16:16:27 -283.852280 0.1555 BFGS: 7016 16:16:27 -283.763440 0.1538 BFGS: 7017 16:16:27 -283.764565 0.1546 BFGS: 7018 16:16:27 -283.861293 0.1578 BFGS: 7019 16:16:27 -283.849588 0.1574 BFGS: 7020 16:16:27 -283.761281 0.1519 BFGS: 7021 16:16:27 -283.851531 0.1561 BFGS: 7022 16:16:28 -283.764620 0.1546 BFGS: 7023 16:16:28 -283.851965 0.1558 BFGS: 7024 16:16:28 -283.852227 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16:16:35 -283.762877 0.1533 BFGS: 7102 16:16:35 -283.861840 0.1567 BFGS: 7103 16:16:35 -283.850143 0.1565 BFGS: 7104 16:16:35 -283.759216 0.1497 BFGS: 7105 16:16:35 -283.852182 0.1553 BFGS: 7106 16:16:36 -283.763331 0.1537 BFGS: 7107 16:16:36 -283.764620 0.1542 BFGS: 7108 16:16:36 -283.860753 0.1567 BFGS: 7109 16:16:36 -283.849092 0.1569 BFGS: 7110 16:16:36 -283.760947 0.1510 BFGS: 7111 16:16:36 -283.851261 0.1559 BFGS: 7112 16:16:36 -283.764775 0.1545 BFGS: 7113 16:16:36 -283.851766 0.1555 BFGS: 7114 16:16:36 -283.852072 0.1553 BFGS: 7115 16:16:36 -283.754944 0.1465 BFGS: 7116 16:16:36 -283.762881 0.1531 BFGS: 7117 16:16:37 -283.861756 0.1566 BFGS: 7118 16:16:37 -283.850085 0.1565 BFGS: 7119 16:16:37 -283.759131 0.1491 BFGS: 7120 16:16:37 -283.852158 0.1553 BFGS: 7121 16:16:37 -283.763330 0.1536 BFGS: 7122 16:16:37 -283.764642 0.1540 BFGS: 7123 16:16:37 -283.860658 0.1571 BFGS: 7124 16:16:37 -283.849025 0.1568 BFGS: 7125 16:16:37 -283.760944 0.1512 BFGS: 7126 16:16:37 -283.851221 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16:20:48 -283.744963 0.1544 BFGS: 9805 16:20:48 -283.761281 0.1597 BFGS: 9806 16:20:48 -283.857293 0.1396 BFGS: 9807 16:20:49 -283.861504 0.1510 BFGS: 9808 16:20:49 -283.753277 0.1591 BFGS: 9809 16:20:49 -283.851372 0.1575 BFGS: 9810 16:20:49 -283.762784 0.1593 BFGS: 9811 16:20:49 -283.852276 0.1585 BFGS: 9812 16:20:49 -283.764443 0.1585 BFGS: 9813 16:20:49 -283.852489 0.1588 BFGS: 9814 16:20:49 -283.764809 0.1583 BFGS: 9815 16:20:49 -283.764945 0.1582 BFGS: 9816 16:20:49 -283.854265 0.1330 BFGS: 9817 16:20:49 -283.859505 0.1461 BFGS: 9818 16:20:50 -283.756211 0.1591 BFGS: 9819 16:20:50 -283.849787 0.1551 BFGS: 9820 16:20:50 -283.852379 0.1586 BFGS: 9821 16:20:50 -283.741990 0.1509 BFGS: 9822 16:20:50 -283.759827 0.1598 BFGS: 9823 16:20:50 -283.857760 0.1408 BFGS: 9824 16:20:50 -283.861987 0.1519 BFGS: 9825 16:20:50 -283.751573 0.1580 BFGS: 9826 16:20:50 -283.851896 0.1580 BFGS: 9827 16:20:50 -283.761805 0.1595 BFGS: 9828 16:20:50 -283.764521 0.1584 BFGS: 9829 16:20:51 -283.854796 0.1315 BFGS: 9830 16:20:51 -283.859789 0.1466 BFGS: 9831 16:20:51 -283.756066 0.1597 BFGS: 9832 16:20:51 -283.849958 0.1554 BFGS: 9833 16:20:51 -283.764976 0.1583 BFGS: 9834 16:20:51 -283.850945 0.1570 BFGS: 9835 16:20:51 -283.851545 0.1578 BFGS: 9836 16:20:51 -283.744827 0.1549 BFGS: 9837 16:20:51 -283.761315 0.1599 BFGS: 9838 16:20:51 -283.857144 0.1386 BFGS: 9839 16:20:51 -283.861433 0.1506 BFGS: 9840 16:20:52 -283.753199 0.1595 BFGS: 9841 16:20:52 -283.851339 0.1574 BFGS: 9842 16:20:52 -283.762809 0.1594 BFGS: 9843 16:20:52 -283.852248 0.1586 BFGS: 9844 16:20:52 -283.764483 0.1586 BFGS: 9845 16:20:52 -283.852462 0.1588 BFGS: 9846 16:20:52 -283.764853 0.1584 BFGS: 9847 16:20:52 -283.852513 0.1589 BFGS: 9848 16:20:52 -283.764938 0.1583 BFGS: 9849 16:20:52 -283.764970 0.1583 BFGS: 9850 16:20:52 -283.851554 0.1387 BFGS: 9851 16:20:53 -283.859036 0.1420 BFGS: 9852 16:20:53 -283.753661 0.1589 BFGS: 9853 16:20:53 -283.850038 0.1542 BFGS: 9854 16:20:53 -283.764512 0.1582 BFGS: 9855 16:20:53 -283.851081 0.1563 BFGS: 9856 16:20:53 -283.851717 0.1574 BFGS: 9857 16:20:53 -283.742058 0.1559 BFGS: 9858 16:20:53 -283.760708 0.1610 BFGS: 9859 16:20:53 -283.856406 0.1316 BFGS: 9860 16:20:53 -283.861349 0.1479 BFGS: 9861 16:20:53 -283.751610 0.1617 BFGS: 9862 16:20:54 -283.851530 0.1571 BFGS: 9863 16:20:54 -283.762281 0.1604 BFGS: 9864 16:20:54 -283.852453 0.1588 BFGS: 9865 16:20:54 -283.764097 0.1591 BFGS: 9866 16:20:54 -283.764720 0.1586 BFGS: 9867 16:20:54 -283.853480 0.1336 BFGS: 9868 16:20:54 -283.859456 0.1419 BFGS: 9869 16:20:54 -283.755111 0.1626 BFGS: 9870 16:20:54 -283.849996 0.1540 BFGS: 9871 16:20:54 -283.764768 0.1587 BFGS: 9872 16:20:54 -283.851007 0.1563 BFGS: 9873 16:20:55 -283.851623 0.1576 BFGS: 9874 16:20:55 -283.743184 0.1604 BFGS: 9875 16:20:55 -283.760965 0.1618 BFGS: 9876 16:20:55 -283.856616 0.1313 BFGS: 9877 16:20:55 -283.861365 0.1476 BFGS: 9878 16:20:55 -283.752152 0.1639 BFGS: 9879 16:20:55 -283.851463 0.1572 BFGS: 9880 16:20:55 -283.762459 0.1609 BFGS: 9881 16:20:55 -283.852381 0.1590 BFGS: 9882 16:20:55 -283.764234 0.1594 BFGS: 9883 16:20:55 -283.764846 0.1588 BFGS: 9884 16:20:56 -283.853711 0.1330 BFGS: 9885 16:20:56 -283.859471 0.1416 BFGS: 9886 16:20:56 -283.755520 0.1639 BFGS: 9887 16:20:56 -283.849927 0.1540 BFGS: 9888 16:20:56 -283.764920 0.1590 BFGS: 9889 16:20:56 -283.850935 0.1564 BFGS: 9890 16:20:56 -283.851548 0.1577 BFGS: 9891 16:20:56 -283.743439 0.1617 BFGS: 9892 16:20:56 -283.761103 0.1621 BFGS: 9893 16:20:56 -283.856574 0.1310 BFGS: 9894 16:20:56 -283.861309 0.1475 BFGS: 9895 16:20:57 -283.752304 0.1646 BFGS: 9896 16:20:57 -283.851400 0.1573 BFGS: 9897 16:20:57 -283.762566 0.1611 BFGS: 9898 16:20:57 -283.852321 0.1592 BFGS: 9899 16:20:57 -283.764334 0.1596 BFGS: 9900 16:20:57 -283.764946 0.1589 BFGS: 9901 16:20:57 -283.853694 0.1332 BFGS: 9902 16:20:57 -283.859423 0.1416 BFGS: 9903 16:20:57 -283.755663 0.1643 BFGS: 9904 16:20:57 -283.849866 0.1541 BFGS: 9905 16:20:58 -283.852491 0.1597 BFGS: 9906 16:20:58 -283.740551 0.1597 BFGS: 9907 16:20:58 -283.759451 0.1631 BFGS: 9908 16:20:58 -283.857425 0.1344 BFGS: 9909 16:20:58 -283.861961 0.1496 BFGS: 9910 16:20:58 -283.750625 0.1642 BFGS: 9911 16:20:58 -283.851994 0.1586 BFGS: 9912 16:20:58 -283.761498 0.1619 BFGS: 9913 16:20:58 -283.764335 0.1597 BFGS: 9914 16:20:58 -283.854182 0.1325 BFGS: 9915 16:20:58 -283.859716 0.1428 BFGS: 9916 16:20:59 -283.755156 0.1644 BFGS: 9917 16:20:59 -283.850086 0.1548 BFGS: 9918 16:20:59 -283.764667 0.1596 BFGS: 9919 16:20:59 -283.851085 0.1571 BFGS: 9920 16:20:59 -283.851695 0.1584 BFGS: 9921 16:20:59 -283.743057 0.1615 BFGS: 9922 16:20:59 -283.760860 0.1625 BFGS: 9923 16:20:59 -283.856749 0.1323 BFGS: 9924 16:20:59 -283.861404 0.1483 BFGS: 9925 16:20:59 -283.752100 0.1646 BFGS: 9926 16:20:59 -283.851466 0.1578 BFGS: 9927 16:21:00 -283.762445 0.1614 BFGS: 9928 16:21:00 -283.852386 0.1595 BFGS: 9929 16:21:00 -283.764222 0.1599 BFGS: 9930 16:21:00 -283.764836 0.1593 BFGS: 9931 16:21:00 -283.853817 0.1331 BFGS: 9932 16:21:00 -283.859457 0.1424 BFGS: 9933 16:21:00 -283.755605 0.1642 BFGS: 9934 16:21:00 -283.849871 0.1545 BFGS: 9935 16:21:00 -283.852503 0.1599 BFGS: 9936 16:21:00 -283.740466 0.1590 BFGS: 9937 16:21:00 -283.759422 0.1631 BFGS: 9938 16:21:01 -283.857437 0.1353 BFGS: 9939 16:21:01 -283.861950 0.1501 BFGS: 9940 16:21:01 -283.750599 0.1638 BFGS: 9941 16:21:01 -283.851979 0.1588 BFGS: 9942 16:21:01 -283.761512 0.1619 BFGS: 9943 16:21:01 -283.764356 0.1598 BFGS: 9944 16:21:01 -283.854174 0.1325 BFGS: 9945 16:21:01 -283.859679 0.1433 BFGS: 9946 16:21:01 -283.755188 0.1641 BFGS: 9947 16:21:01 -283.850043 0.1551 BFGS: 9948 16:21:01 -283.764719 0.1596 BFGS: 9949 16:21:02 -283.851048 0.1573 BFGS: 9950 16:21:02 -283.851661 0.1585 BFGS: 9951 16:21:02 -283.743074 0.1606 BFGS: 9952 16:21:02 -283.760903 0.1623 BFGS: 9953 16:21:02 -283.856708 0.1331 BFGS: 9954 16:21:02 -283.861358 0.1487 BFGS: 9955 16:21:02 -283.752137 0.1640 BFGS: 9956 16:21:02 -283.851422 0.1579 BFGS: 9957 16:21:02 -283.762505 0.1613 BFGS: 9958 16:21:02 -283.852348 0.1596 BFGS: 9959 16:21:03 -283.764283 0.1599 BFGS: 9960 16:21:03 -283.764899 0.1593 BFGS: 9961 16:21:03 -283.853784 0.1330 BFGS: 9962 16:21:03 -283.859402 0.1429 BFGS: 9963 16:21:03 -283.755683 0.1637 BFGS: 9964 16:21:03 -283.849813 0.1548 BFGS: 9965 16:21:03 -283.852457 0.1599 BFGS: 9966 16:21:03 -283.740550 0.1578 BFGS: 9967 16:21:03 -283.759495 0.1628 BFGS: 9968 16:21:03 -283.857387 0.1360 BFGS: 9969 16:21:03 -283.861896 0.1505 BFGS: 9970 16:21:04 -283.750671 0.1631 BFGS: 9971 16:21:04 -283.851929 0.1588 BFGS: 9972 16:21:04 -283.761590 0.1617 BFGS: 9973 16:21:04 -283.764434 0.1597 BFGS: 9974 16:21:04 -283.854127 0.1324 BFGS: 9975 16:21:04 -283.859619 0.1438 BFGS: 9976 16:21:04 -283.755278 0.1635 BFGS: 9977 16:21:04 -283.849982 0.1552 BFGS: 9978 16:21:04 -283.764804 0.1596 BFGS: 9979 16:21:04 -283.850994 0.1574 BFGS: 9980 16:21:04 -283.851610 0.1585 BFGS: 9981 16:21:05 -283.743180 0.1595 BFGS: 9982 16:21:05 -283.760982 0.1620 BFGS: 9983 16:21:05 -283.856656 0.1339 BFGS: 9984 16:21:05 -283.861304 0.1491 BFGS: 9985 16:21:05 -283.752218 0.1633 BFGS: 9986 16:21:05 -283.851370 0.1579 BFGS: 9987 16:21:05 -283.762584 0.1611 BFGS: 9988 16:21:05 -283.852302 0.1595 BFGS: 9989 16:21:05 -283.764361 0.1598 BFGS: 9990 16:21:05 -283.764977 0.1593 BFGS: 9991 16:21:05 -283.853747 0.1329 BFGS: 9992 16:21:06 -283.859346 0.1435 BFGS: 9993 16:21:06 -283.755780 0.1631 BFGS: 9994 16:21:06 -283.849755 0.1549 BFGS: 9995 16:21:06 -283.852407 0.1598 BFGS: 9996 16:21:06 -283.740672 0.1566 BFGS: 9997 16:21:06 -283.759578 0.1624 BFGS: 9998 16:21:06 -283.857340 0.1367 BFGS: 9999 16:21:06 -283.861845 0.1508 BFGS: 10000 16:21:06 -283.750759 0.1622 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.07849104516209476 eV/Angstrom Maximum stress component: 0.011079985632725336 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.54184093 0.44410144 0.97902645] [0.45815907 0.55589856 0.97902645] [0.45815907 0.44410144 0.02097355] [0.54184093 0.55589856 0.02097355] [0.70815907 0.80589856 0.27097355] 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0.19207252 0.44859987] [0.18033734 0.30792748 0.44859987] [0.06966266 0.55792748 0.69859987] [0.93033734 0.44207252 0.69859987] [0.93033734 0.55792748 0.30140013] [0.06966266 0.44207252 0.30140013] [0.18033734 0.69207252 0.55140013] [0.31966266 0.80792748 0.55140013] [0.31966266 0.69207252 0.94859987] [0.18033734 0.80792748 0.94859987]] cellpar = Cell([22.91216092288233, 2.5593714566500316, 46.060150728944585]) forces = [[ 0.01299987 -0.00208806 -0.02055377] [-0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 0.02055377] [-0.01299987 0.00208806 0.02055377] [ 0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 -0.02055377] [ 0.01299987 -0.00208806 -0.02055377] [-0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 0.02055377] [-0.01299987 0.00208806 0.02055377] [ 0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 -0.02055377] [ 0.01299987 -0.00208806 -0.02055377] [-0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 0.02055377] [-0.01299987 0.00208806 0.02055377] [ 0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 -0.02055377] [ 0.01299987 -0.00208806 -0.02055377] [-0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 0.02055377] [-0.01299987 0.00208806 0.02055377] [ 0.01299987 -0.00208806 0.02055377] [ 0.01299987 0.00208806 -0.02055377] [-0.01299987 -0.00208806 -0.02055377] [-0.00598351 -0.01393529 0.00452526] [ 0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 -0.00452526] [ 0.00598351 0.01393529 -0.00452526] [-0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 0.00452526] [-0.00598351 -0.01393529 0.00452526] [ 0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 -0.00452526] [ 0.00598351 0.01393529 -0.00452526] [-0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 0.00452526] [-0.00598351 -0.01393529 0.00452526] [ 0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 -0.00452526] [ 0.00598351 0.01393529 -0.00452526] [-0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 0.00452526] [-0.00598351 -0.01393529 0.00452526] [ 0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 -0.00452526] [ 0.00598351 0.01393529 -0.00452526] [-0.00598351 -0.01393529 -0.00452526] [-0.00598351 0.01393529 0.00452526] [ 0.00598351 -0.01393529 0.00452526] [-0.02538212 -0.02205082 -0.02072548] [ 0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 0.02072548] [ 0.02538212 0.02205082 0.02072548] [-0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 -0.02072548] [-0.02538212 -0.02205082 -0.02072548] [ 0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 0.02072548] [ 0.02538212 0.02205082 0.02072548] [-0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 -0.02072548] [-0.02538212 -0.02205082 -0.02072548] [ 0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 0.02072548] [ 0.02538212 0.02205082 0.02072548] [-0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 -0.02072548] [-0.02538212 -0.02205082 -0.02072548] [ 0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 0.02072548] [ 0.02538212 0.02205082 0.02072548] [-0.02538212 -0.02205082 0.02072548] [-0.02538212 0.02205082 -0.02072548] [ 0.02538212 -0.02205082 -0.02072548] [ 0.07849105 0.00296935 0.01504581] [-0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 -0.01504581] [-0.07849105 -0.00296935 -0.01504581] [ 0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 0.01504581] [ 0.07849105 0.00296935 0.01504581] [-0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 -0.01504581] [-0.07849105 -0.00296935 -0.01504581] [ 0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 0.01504581] [ 0.07849105 0.00296935 0.01504581] [-0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 -0.01504581] [-0.07849105 -0.00296935 -0.01504581] [ 0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 0.01504581] [ 0.07849105 0.00296935 0.01504581] [-0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 -0.01504581] [-0.07849105 -0.00296935 -0.01504581] [ 0.07849105 0.00296935 -0.01504581] [ 0.07849105 -0.00296935 0.01504581] [-0.07849105 0.00296935 0.01504581]] stress = [-0.00210144 0.01107999 -0.00854196 0. 0. 0. ] energy per atom = -2.129561539939747 =============================================== 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 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3