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 11:50:22 -289.888099 2.215513 BFGS: 1 11:50:23 -297.697252 2.062534 BFGS: 2 11:50:23 -308.825264 1.885598 BFGS: 3 11:50:23 -316.357420 1.940006 BFGS: 4 11:50:23 -312.395334 4.579617 BFGS: 5 11:50:23 -317.550710 1.577900 BFGS: 6 11:50:23 -317.638077 1.293645 BFGS: 7 11:50:23 -317.939573 0.507875 BFGS: 8 11:50:23 -317.968335 0.552239 BFGS: 9 11:50:23 -318.024420 0.506514 BFGS: 10 11:50:23 -318.181456 0.538575 BFGS: 11 11:50:23 -318.531633 0.541671 BFGS: 12 11:50:23 -318.868625 0.541631 BFGS: 13 11:50:23 -318.876346 0.470959 BFGS: 14 11:50:24 -318.898609 0.478004 BFGS: 15 11:50:24 -318.909512 0.379963 BFGS: 16 11:50:24 -318.957784 0.273767 BFGS: 17 11:50:24 -319.004367 0.373660 BFGS: 18 11:50:24 -318.821392 0.432425 BFGS: 19 11:50:24 -318.919408 0.470882 BFGS: 20 11:50:24 -318.964918 0.505338 BFGS: 21 11:50:24 -319.190548 0.523456 BFGS: 22 11:50:24 -319.047657 0.529747 BFGS: 23 11:50:24 -319.085940 0.537974 BFGS: 24 11:50:24 -319.125547 0.532117 BFGS: 25 11:50:24 -319.250697 0.519651 BFGS: 26 11:50:25 -319.287949 0.461710 BFGS: 27 11:50:25 -319.272524 0.426178 BFGS: 28 11:50:25 -319.313259 0.290901 BFGS: 29 11:50:25 -319.292239 0.253260 BFGS: 30 11:50:25 -319.313656 0.293242 BFGS: 31 11:50:25 -319.301832 0.347156 BFGS: 32 11:50:25 -319.316058 0.406113 BFGS: 33 11:50:25 -319.459506 0.445046 BFGS: 34 11:50:25 -319.474043 0.512983 BFGS: 35 11:50:25 -319.488629 0.559083 BFGS: 36 11:50:25 -319.503734 0.594363 BFGS: 37 11:50:25 -319.519516 0.621517 BFGS: 38 11:50:25 -319.536025 0.642942 BFGS: 39 11:50:26 -319.553259 0.660032 BFGS: 40 11:50:26 -319.571196 0.673821 BFGS: 41 11:50:26 -319.589798 0.685000 BFGS: 42 11:50:26 -319.609023 0.694039 BFGS: 43 11:50:26 -319.628827 0.701271 BFGS: 44 11:50:26 -319.649163 0.706940 BFGS: 45 11:50:26 -319.661871 0.710259 BFGS: 46 11:50:26 -319.683131 0.711960 BFGS: 47 11:50:26 -319.704815 0.712981 BFGS: 48 11:50:26 -319.726871 0.713094 BFGS: 49 11:50:26 -319.749875 0.712384 BFGS: 50 11:50:26 -319.772364 0.710048 BFGS: 51 11:50:27 -319.795149 0.707157 BFGS: 52 11:50:27 -319.818109 0.702339 BFGS: 53 11:50:27 -319.842150 0.698798 BFGS: 54 11:50:27 -319.866194 0.693933 BFGS: 55 11:50:27 -319.890242 0.688059 BFGS: 56 11:50:27 -319.914291 0.681240 BFGS: 57 11:50:27 -319.938332 0.673571 BFGS: 58 11:50:27 -319.962349 0.665131 BFGS: 59 11:50:27 -319.982945 0.655629 BFGS: 60 11:50:27 -320.043422 0.649026 BFGS: 61 11:50:27 -320.065234 0.631440 BFGS: 62 11:50:27 -320.086983 0.614442 BFGS: 63 11:50:28 -320.108660 0.598145 BFGS: 64 11:50:28 -320.130243 0.582291 BFGS: 65 11:50:28 -320.158966 0.567740 BFGS: 66 11:50:28 -320.187798 0.554040 BFGS: 67 11:50:28 -320.209743 0.539925 BFGS: 68 11:50:28 -320.231453 0.524874 BFGS: 69 11:50:28 -320.255087 0.509800 BFGS: 70 11:50:28 -320.232354 0.490885 BFGS: 71 11:50:28 -320.253081 0.473034 BFGS: 72 11:50:28 -320.273603 0.454400 BFGS: 73 11:50:28 -320.293920 0.435656 BFGS: 74 11:50:28 -320.308800 0.417048 BFGS: 75 11:50:29 -320.329762 0.402751 BFGS: 76 11:50:29 -320.350400 0.386100 BFGS: 77 11:50:29 -320.370744 0.368399 BFGS: 78 11:50:29 -320.297763 0.350166 BFGS: 79 11:50:29 -320.277043 0.318316 BFGS: 80 11:50:29 -320.294332 0.287098 BFGS: 81 11:50:29 -320.311507 0.277073 BFGS: 82 11:50:29 -320.337014 0.267954 BFGS: 83 11:50:29 -320.397310 0.277330 BFGS: 84 11:50:29 -320.413266 0.290900 BFGS: 85 11:50:29 -320.429104 0.304312 BFGS: 86 11:50:30 -320.444878 0.317347 BFGS: 87 11:50:30 -320.460614 0.329914 BFGS: 88 11:50:30 -320.476328 0.342012 BFGS: 89 11:50:30 -320.492033 0.353667 BFGS: 90 11:50:30 -320.540390 0.355081 BFGS: 91 11:50:30 -320.555865 0.363144 BFGS: 92 11:50:30 -320.571349 0.372419 BFGS: 93 11:50:30 -320.586862 0.382057 BFGS: 94 11:50:30 -320.602418 0.391707 BFGS: 95 11:50:30 -320.618028 0.401220 BFGS: 96 11:50:30 -320.633701 0.410537 BFGS: 97 11:50:30 -320.649447 0.419635 BFGS: 98 11:50:31 -320.665275 0.428510 BFGS: 99 11:50:31 -320.682312 0.436811 BFGS: 100 11:50:31 -320.698330 0.445139 BFGS: 101 11:50:31 -320.714457 0.453307 BFGS: 102 11:50:31 -320.730703 0.461290 BFGS: 103 11:50:31 -320.844591 0.458133 BFGS: 104 11:50:31 -320.860779 0.463143 BFGS: 105 11:50:31 -320.877024 0.468433 BFGS: 106 11:50:31 -320.893351 0.473790 BFGS: 107 11:50:31 -320.909773 0.479098 BFGS: 108 11:50:31 -320.926304 0.484296 BFGS: 109 11:50:32 -320.953344 0.487316 BFGS: 110 11:50:32 -320.969847 0.491808 BFGS: 111 11:50:32 -320.986993 0.496225 BFGS: 112 11:50:32 -321.039404 0.498864 BFGS: 113 11:50:32 -321.067585 0.503790 BFGS: 114 11:50:32 -321.082843 0.507784 BFGS: 115 11:50:32 -321.098276 0.511428 BFGS: 116 11:50:32 -321.135385 0.510956 BFGS: 117 11:50:32 -321.150999 0.512123 BFGS: 118 11:50:32 -321.166875 0.513922 BFGS: 119 11:50:32 -321.183036 0.515950 BFGS: 120 11:50:32 -321.199502 0.517982 BFGS: 121 11:50:33 -321.234249 0.520208 BFGS: 122 11:50:33 -321.249623 0.519242 BFGS: 123 11:50:33 -321.267206 0.518833 BFGS: 124 11:50:33 -321.316248 0.515641 BFGS: 125 11:50:33 -321.333359 0.513926 BFGS: 126 11:50:33 -321.350891 0.512708 BFGS: 127 11:50:33 -321.389663 0.509312 BFGS: 128 11:50:33 -321.408156 0.507982 BFGS: 129 11:50:33 -321.433343 0.514430 BFGS: 130 11:50:33 -321.463262 0.519632 BFGS: 131 11:50:33 -321.483068 0.524009 BFGS: 132 11:50:34 -321.503336 0.528855 BFGS: 133 11:50:34 -321.524008 0.533745 BFGS: 134 11:50:34 -321.544721 0.538344 BFGS: 135 11:50:34 -321.606128 0.537032 BFGS: 136 11:50:34 -321.625907 0.538475 BFGS: 137 11:50:34 -321.645493 0.544466 BFGS: 138 11:50:34 -321.670216 0.546279 BFGS: 139 11:50:34 -321.690021 0.547383 BFGS: 140 11:50:34 -321.709941 0.548971 BFGS: 141 11:50:34 -321.729982 0.550662 BFGS: 142 11:50:34 -321.750143 0.552232 BFGS: 143 11:50:34 -321.785137 0.552428 BFGS: 144 11:50:35 -321.802407 0.548610 BFGS: 145 11:50:35 -321.819734 0.545278 BFGS: 146 11:50:35 -321.837122 0.542067 BFGS: 147 11:50:35 -321.851071 0.539452 BFGS: 148 11:50:35 -321.863210 0.538354 BFGS: 149 11:50:35 -321.880812 0.536910 BFGS: 150 11:50:35 -321.889807 0.537868 BFGS: 151 11:50:35 -321.889028 0.535152 BFGS: 152 11:50:35 -321.906449 0.530145 BFGS: 153 11:50:35 -321.923766 0.524291 BFGS: 154 11:50:35 -321.940985 0.517929 BFGS: 155 11:50:35 -321.958106 0.511243 BFGS: 156 11:50:35 -321.975129 0.504335 BFGS: 157 11:50:36 -321.992054 0.497270 BFGS: 158 11:50:36 -322.008878 0.490094 BFGS: 159 11:50:36 -322.025599 0.482840 BFGS: 160 11:50:36 -322.042215 0.475538 BFGS: 161 11:50:36 -322.048726 0.472248 BFGS: 162 11:50:36 -322.065466 0.460582 BFGS: 163 11:50:36 -322.081717 0.451311 BFGS: 164 11:50:36 -322.089097 0.445267 BFGS: 165 11:50:36 -322.105452 0.432746 BFGS: 166 11:50:36 -322.121258 0.420483 BFGS: 167 11:50:36 -322.137533 0.407793 BFGS: 168 11:50:36 -322.153544 0.396046 BFGS: 169 11:50:36 -322.169324 0.384976 BFGS: 170 11:50:37 -322.184890 0.374421 BFGS: 171 11:50:37 -322.200256 0.364282 BFGS: 172 11:50:37 -322.215430 0.354502 BFGS: 173 11:50:37 -322.230417 0.345047 BFGS: 174 11:50:37 -322.245224 0.335893 BFGS: 175 11:50:37 -322.259852 0.327028 BFGS: 176 11:50:37 -322.274307 0.318441 BFGS: 177 11:50:37 -322.288590 0.310125 BFGS: 178 11:50:37 -322.302705 0.302076 BFGS: 179 11:50:37 -322.316653 0.294286 BFGS: 180 11:50:37 -322.330438 0.286752 BFGS: 181 11:50:37 -322.344060 0.279470 BFGS: 182 11:50:38 -322.357523 0.272441 BFGS: 183 11:50:38 -322.370574 0.265371 BFGS: 184 11:50:38 -322.384069 0.255844 BFGS: 185 11:50:38 -322.397286 0.246169 BFGS: 186 11:50:38 -322.410647 0.236314 BFGS: 187 11:50:38 -322.423712 0.228081 BFGS: 188 11:50:38 -322.436528 0.220869 BFGS: 189 11:50:38 -322.449121 0.214352 BFGS: 190 11:50:38 -322.461509 0.208346 BFGS: 191 11:50:38 -322.473703 0.202744 BFGS: 192 11:50:38 -322.485712 0.197479 BFGS: 193 11:50:38 -322.497542 0.192504 BFGS: 194 11:50:38 -322.509199 0.187786 BFGS: 195 11:50:39 -322.520688 0.183297 BFGS: 196 11:50:39 -322.532013 0.179015 BFGS: 197 11:50:39 -322.543177 0.174920 BFGS: 198 11:50:39 -322.554184 0.170994 BFGS: 199 11:50:39 -322.565036 0.167220 BFGS: 200 11:50:39 -322.575738 0.163991 BFGS: 201 11:50:39 -322.586290 0.161337 BFGS: 202 11:50:39 -322.596697 0.158735 BFGS: 203 11:50:39 -322.606959 0.156179 BFGS: 204 11:50:39 -322.617080 0.153665 BFGS: 205 11:50:39 -322.627061 0.151186 BFGS: 206 11:50:39 -322.636905 0.148740 BFGS: 207 11:50:40 -322.646614 0.146320 BFGS: 208 11:50:40 -322.656188 0.143924 BFGS: 209 11:50:40 -322.665631 0.141546 BFGS: 210 11:50:40 -322.705408 0.132213 BFGS: 211 11:50:40 -322.716877 0.117475 BFGS: 212 11:50:40 -322.727622 0.107976 BFGS: 213 11:50:40 -322.737880 0.101297 BFGS: 214 11:50:40 -322.779629 0.101997 BFGS: 215 11:50:40 -322.789563 0.099681 BFGS: 216 11:50:40 -322.799093 0.097764 BFGS: 217 11:50:40 -322.792684 0.086837 BFGS: 218 11:50:40 -322.802216 0.084681 BFGS: 219 11:50:40 -322.811436 0.083626 BFGS: 220 11:50:41 -322.820368 0.082672 BFGS: 221 11:50:41 -322.829026 0.081692 BFGS: 222 11:50:41 -322.837423 0.080599 BFGS: 223 11:50:41 -322.845569 0.079341 BFGS: 224 11:50:41 -322.853470 0.077893 BFGS: 225 11:50:41 -322.863032 0.078074 BFGS: 226 11:50:41 -322.881346 0.084998 BFGS: 227 11:50:41 -322.888268 0.082068 BFGS: 228 11:50:41 -322.894973 0.079535 BFGS: 229 11:50:41 -322.901473 0.077176 BFGS: 230 11:50:41 -322.907773 0.074914 BFGS: 231 11:50:41 -322.913859 0.072723 BFGS: 232 11:50:41 -322.919767 0.070626 BFGS: 233 11:50:42 -322.925481 0.068636 BFGS: 234 11:50:42 -322.947852 0.066770 BFGS: 235 11:50:42 -322.953019 0.065336 BFGS: 236 11:50:42 -322.958010 0.063622 BFGS: 237 11:50:42 -322.962818 0.061796 BFGS: 238 11:50:42 -322.967438 0.060002 BFGS: 239 11:50:42 -322.971868 0.059867 BFGS: 240 11:50:42 -322.969464 0.061623 BFGS: 241 11:50:42 -322.973472 0.062940 BFGS: 242 11:50:42 -322.977292 0.064307 BFGS: 243 11:50:42 -322.980926 0.065630 BFGS: 244 11:50:42 -323.014857 0.089848 BFGS: 245 11:50:42 -323.016809 0.070878 BFGS: 246 11:50:42 -323.026157 0.058284 BFGS: 247 11:50:43 -323.030571 0.068528 BFGS: 248 11:50:43 -323.046520 0.083664 BFGS: 249 11:50:43 -323.052435 0.088020 BFGS: 250 11:50:43 -323.050865 0.083159 BFGS: 251 11:50:43 -323.059358 0.086166 BFGS: 252 11:50:43 -323.053030 0.079696 BFGS: 253 11:50:43 -323.051606 0.075972 BFGS: 254 11:50:43 -323.069548 0.080158 BFGS: 255 11:50:43 -323.063226 0.070005 BFGS: 256 11:50:43 -323.055399 0.098350 BFGS: 257 11:50:43 -323.084402 0.225197 BFGS: 258 11:50:43 -323.050500 0.201514 BFGS: 259 11:50:43 -323.046573 0.094260 BFGS: 260 11:50:44 -323.046421 0.130304 BFGS: 261 11:50:44 -323.048217 0.132880 BFGS: 262 11:50:44 -323.050805 0.108801 BFGS: 263 11:50:44 -323.061429 0.065675 BFGS: 264 11:50:44 -323.066014 0.049449 BFGS: 265 11:50:44 -323.067231 0.046071 BFGS: 266 11:50:44 -323.033118 0.059741 BFGS: 267 11:50:44 -323.036237 0.157934 BFGS: 268 11:50:44 -323.055701 0.060004 BFGS: 269 11:50:44 -323.056336 0.054917 BFGS: 270 11:50:44 -323.035878 0.049022 BFGS: 271 11:50:44 -323.041116 0.049407 BFGS: 272 11:50:44 -323.042028 0.047385 BFGS: 273 11:50:45 -323.060366 0.047321 BFGS: 274 11:50:45 -323.053208 0.049055 BFGS: 275 11:50:45 -323.044580 0.039228 BFGS: 276 11:50:45 -323.070637 0.040528 BFGS: 277 11:50:45 -323.071308 0.042722 BFGS: 278 11:50:45 -323.046088 0.049945 BFGS: 279 11:50:45 -323.055721 0.044559 BFGS: 280 11:50:45 -323.056777 0.036928 BFGS: 281 11:50:45 -323.027771 0.038136 BFGS: 282 11:50:45 -323.011888 0.033292 BFGS: 283 11:50:45 -323.027521 0.039072 BFGS: 284 11:50:45 -323.028217 0.041722 BFGS: 285 11:50:45 -322.998503 0.045839 BFGS: 286 11:50:46 -323.030434 0.039109 BFGS: 287 11:50:46 -322.999871 0.041281 BFGS: 288 11:50:46 -323.045226 0.036266 BFGS: 289 11:50:46 -323.046105 0.035688 BFGS: 290 11:50:46 -322.999745 0.034051 BFGS: 291 11:50:46 -323.046579 0.031425 BFGS: 292 11:50:46 -323.015442 0.029024 BFGS: 293 11:50:46 -323.000388 0.028194 BFGS: 294 11:50:46 -323.031681 0.025487 BFGS: 295 11:50:46 -323.078002 0.048282 BFGS: 296 11:50:46 -323.047030 0.026027 BFGS: 297 11:50:46 -323.015963 0.026125 BFGS: 298 11:50:46 -323.016110 0.025690 BFGS: 299 11:50:47 -323.016712 0.026913 BFGS: 300 11:50:47 -323.017178 0.027327 BFGS: 301 11:50:47 -323.015861 0.027093 BFGS: 302 11:50:47 -323.016242 0.025903 BFGS: 303 11:50:47 -323.016760 0.025535 BFGS: 304 11:50:47 -323.017343 0.024228 BFGS: 305 11:50:47 -323.017677 0.025175 BFGS: 306 11:50:47 -323.048915 0.027863 BFGS: 307 11:50:47 -323.049077 0.027515 BFGS: 308 11:50:47 -323.018544 0.028482 BFGS: 309 11:50:47 -323.021218 0.029225 BFGS: 310 11:50:47 -323.018375 0.038507 BFGS: 311 11:50:47 -323.052771 0.027727 BFGS: 312 11:50:48 -323.053430 0.026067 BFGS: 313 11:50:48 -323.053980 0.026363 BFGS: 314 11:50:48 -323.054416 0.027169 BFGS: 315 11:50:48 -323.023023 0.029576 BFGS: 316 11:50:48 -323.023344 0.031190 BFGS: 317 11:50:48 -323.085120 0.053733 BFGS: 318 11:50:48 -323.054724 0.029571 BFGS: 319 11:50:48 -323.023622 0.026294 BFGS: 320 11:50:48 -323.023924 0.028525 BFGS: 321 11:50:48 -323.070360 0.057388 BFGS: 322 11:50:48 -323.085964 0.037259 BFGS: 323 11:50:48 -323.023950 0.025326 BFGS: 324 11:50:48 -323.024138 0.025710 BFGS: 325 11:50:49 -323.069305 0.048303 BFGS: 326 11:50:49 -323.086141 0.034546 BFGS: 327 11:50:49 -323.024050 0.025317 BFGS: 328 11:50:49 -323.024326 0.025488 BFGS: 329 11:50:49 -323.069402 0.043611 BFGS: 330 11:50:49 -323.055429 0.023246 BFGS: 331 11:50:49 -323.024305 0.026083 BFGS: 332 11:50:49 -323.024530 0.025685 BFGS: 333 11:50:49 -323.069761 0.039456 BFGS: 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-323.027529 0.022591 BFGS: 4489 12:23:56 -323.006156 0.069039 BFGS: 4490 12:23:56 -323.010708 0.066342 BFGS: 4491 12:23:57 -323.025579 0.026553 BFGS: 4492 12:23:57 -323.026332 0.024721 BFGS: 4493 12:23:57 -323.008463 0.067748 BFGS: 4494 12:23:57 -323.026841 0.023652 BFGS: 4495 12:23:57 -323.027124 0.023159 BFGS: 4496 12:23:57 -323.006049 0.069239 BFGS: 4497 12:23:57 -323.027356 0.022803 BFGS: 4498 12:23:58 -323.027499 0.022623 BFGS: 4499 12:23:58 -323.006112 0.069367 BFGS: 4500 12:23:58 -323.015730 0.066258 BFGS: 4501 12:23:58 -323.025518 0.026962 BFGS: 4502 12:23:58 -323.026315 0.024905 BFGS: 4503 12:23:59 -323.008500 0.068007 BFGS: 4504 12:23:59 -323.026829 0.023724 BFGS: 4505 12:23:59 -323.027115 0.023169 BFGS: 4506 12:23:59 -323.006031 0.069602 BFGS: 4507 12:23:59 -323.027351 0.022769 BFGS: 4508 12:23:59 -323.027495 0.022565 BFGS: 4509 12:23:59 -323.006093 0.069582 BFGS: 4510 12:24:00 -323.015743 0.066297 BFGS: 4511 12:24:00 -323.025514 0.027029 BFGS: 4512 12:24:00 -323.026311 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-323.025547 0.026897 BFGS: 4562 12:24:14 -323.026319 0.024882 BFGS: 4563 12:24:14 -323.008559 0.068294 BFGS: 4564 12:24:14 -323.026823 0.023713 BFGS: 4565 12:24:14 -323.027106 0.023155 BFGS: 4566 12:24:14 -323.005926 0.070070 BFGS: 4567 12:24:14 -323.027346 0.022747 BFGS: 4568 12:24:14 -323.027493 0.022539 BFGS: 4569 12:24:15 -323.005988 0.069919 BFGS: 4570 12:24:15 -323.015747 0.066413 BFGS: 4571 12:24:15 -323.025554 0.026880 BFGS: 4572 12:24:15 -323.026322 0.024879 BFGS: 4573 12:24:15 -323.008567 0.068286 BFGS: 4574 12:24:16 -323.026823 0.023715 BFGS: 4575 12:24:16 -323.027105 0.023156 BFGS: 4576 12:24:16 -323.005908 0.070080 BFGS: 4577 12:24:16 -323.027346 0.022747 BFGS: 4578 12:24:16 -323.027492 0.022537 BFGS: 4579 12:24:17 -323.005969 0.069930 BFGS: 4580 12:24:17 -323.015746 0.066416 BFGS: 4581 12:24:17 -323.025562 0.026863 BFGS: 4582 12:24:17 -323.026324 0.024875 BFGS: 4583 12:24:17 -323.008575 0.068278 BFGS: 4584 12:24:17 -323.026823 0.023716 BFGS: 4585 12:24:18 -323.027105 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-323.008758 0.068152 BFGS: 4854 12:25:56 -323.026832 0.023734 BFGS: 4855 12:25:56 -323.027092 0.023202 BFGS: 4856 12:25:57 -323.005736 0.070217 BFGS: 4857 12:25:57 -323.027334 0.022765 BFGS: 4858 12:25:57 -323.027485 0.022525 BFGS: 4859 12:25:57 -323.005291 0.070400 BFGS: 4860 12:25:58 -323.030736 0.066473 BFGS: 4861 12:25:58 -323.025753 0.026283 BFGS: 4862 12:25:59 -323.026530 0.024375 BFGS: 4863 12:25:59 -323.008253 0.068440 BFGS: 4864 12:25:59 -323.026930 0.023511 BFGS: 4865 12:26:00 -323.027169 0.023058 BFGS: 4866 12:26:00 -323.005324 0.070590 BFGS: 4867 12:26:00 -323.027389 0.022685 BFGS: 4868 12:26:01 -323.027528 0.022478 BFGS: 4869 12:26:01 -323.005261 0.070571 BFGS: 4870 12:26:01 -323.010625 0.066614 BFGS: 4871 12:26:02 -323.025837 0.026211 BFGS: 4872 12:26:02 -323.026428 0.024699 BFGS: 4873 12:26:03 -323.008655 0.068345 BFGS: 4874 12:26:04 -323.026855 0.023709 BFGS: 4875 12:26:04 -323.027109 0.023188 BFGS: 4876 12:26:05 -323.005667 0.070468 BFGS: 4877 12:26:05 -323.027345 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-323.005821 0.070244 BFGS: 4927 12:26:16 -323.027332 0.022782 BFGS: 4928 12:26:16 -323.027483 0.022538 BFGS: 4929 12:26:16 -323.005054 0.070621 BFGS: 4930 12:26:17 -323.030723 0.066503 BFGS: 4931 12:26:17 -323.025799 0.026179 BFGS: 4932 12:26:17 -323.026543 0.024364 BFGS: 4933 12:26:17 -323.008307 0.068423 BFGS: 4934 12:26:17 -323.026931 0.023526 BFGS: 4935 12:26:17 -323.027166 0.023076 BFGS: 4936 12:26:17 -323.005434 0.070542 BFGS: 4937 12:26:17 -323.027385 0.022702 BFGS: 4938 12:26:17 -323.027525 0.022491 BFGS: 4939 12:26:17 -323.005022 0.070757 BFGS: 4940 12:26:18 -323.010621 0.066626 BFGS: 4941 12:26:18 -323.025878 0.026106 BFGS: 4942 12:26:18 -323.026444 0.024672 BFGS: 4943 12:26:18 -323.008702 0.068305 BFGS: 4944 12:26:18 -323.026857 0.023718 BFGS: 4945 12:26:18 -323.027107 0.023206 BFGS: 4946 12:26:18 -323.005774 0.070397 BFGS: 4947 12:26:18 -323.027341 0.022779 BFGS: 4948 12:26:18 -323.027490 0.022538 BFGS: 4949 12:26:18 -323.004979 0.070773 BFGS: 4950 12:26:19 -323.015660 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4975 12:26:30 -323.027106 0.023213 BFGS: 4976 12:26:30 -323.005818 0.070363 BFGS: 4977 12:26:31 -323.027340 0.022788 BFGS: 4978 12:26:31 -323.027489 0.022544 BFGS: 4979 12:26:32 -323.004869 0.070852 BFGS: 4980 12:26:32 -323.015656 0.066563 BFGS: 4981 12:26:33 -323.025847 0.026176 BFGS: 4982 12:26:33 -323.026431 0.024697 BFGS: 4983 12:26:34 -323.008816 0.068156 BFGS: 4984 12:26:34 -323.026842 0.023747 BFGS: 4985 12:26:35 -323.027093 0.023232 BFGS: 4986 12:26:35 -323.005909 0.070184 BFGS: 4987 12:26:35 -323.027329 0.022799 BFGS: 4988 12:26:36 -323.027481 0.022552 BFGS: 4989 12:26:36 -323.004834 0.070778 BFGS: 4990 12:26:36 -323.030715 0.066507 BFGS: 4991 12:26:36 -323.025836 0.026091 BFGS: 4992 12:26:36 -323.026553 0.024353 BFGS: 4993 12:26:36 -323.008355 0.068378 BFGS: 4994 12:26:36 -323.026931 0.023537 BFGS: 4995 12:26:37 -323.027164 0.023092 BFGS: 4996 12:26:37 -323.005529 0.070471 BFGS: 4997 12:26:37 -323.027382 0.022717 BFGS: 4998 12:26:38 -323.027522 0.022502 BFGS: 4999 12:26:38 -323.004800 0.070915 BFGS: 5000 12:26:39 -323.010614 0.066629 BFGS: 5001 12:26:39 -323.025913 0.026016 BFGS: 5002 12:26:40 -323.026458 0.024646 BFGS: 5003 12:26:40 -323.008739 0.068265 BFGS: 5004 12:26:40 -323.026860 0.023723 BFGS: 5005 12:26:41 -323.027106 0.023220 BFGS: 5006 12:26:41 -323.005860 0.070335 BFGS: 5007 12:26:42 -323.027338 0.022795 BFGS: 5008 12:26:42 -323.027488 0.022551 BFGS: 5009 12:26:42 -323.004756 0.070936 BFGS: 5010 12:26:43 -323.015650 0.066567 BFGS: 5011 12:26:43 -323.025865 0.026130 BFGS: 5012 12:26:44 -323.026438 0.024684 BFGS: 5013 12:26:44 -323.008833 0.068141 BFGS: 5014 12:26:45 -323.026844 0.023749 BFGS: 5015 12:26:45 -323.027092 0.023238 BFGS: 5016 12:26:45 -323.005950 0.070159 BFGS: 5017 12:26:46 -323.027328 0.022807 BFGS: 5018 12:26:46 -323.027479 0.022558 BFGS: 5019 12:26:47 -323.004720 0.070864 BFGS: 5020 12:26:47 -323.015686 0.066515 BFGS: 5021 12:26:48 -323.025859 0.026127 BFGS: 5022 12:26:48 -323.026431 0.024688 BFGS: 5023 12:26:48 -323.008875 0.068046 BFGS: 5024 12:26:48 -323.026838 0.023755 BFGS: 5025 12:26:48 -323.027087 0.023245 BFGS: 5026 12:26:49 -323.005996 0.070049 BFGS: 5027 12:26:49 -323.027323 0.022813 BFGS: 5028 12:26:49 -323.027476 0.022564 BFGS: 5029 12:26:50 -323.004687 0.070836 BFGS: 5030 12:26:50 -323.030720 0.066481 BFGS: 5031 12:26:51 -323.025855 0.026031 BFGS: 5032 12:26:51 -323.026557 0.024343 BFGS: 5033 12:26:52 -323.008400 0.068312 BFGS: 5034 12:26:53 -323.026930 0.023542 BFGS: 5035 12:26:53 -323.027161 0.023102 BFGS: 5036 12:26:54 -323.005602 0.070392 BFGS: 5037 12:26:55 -323.027378 0.022728 BFGS: 5038 12:26:55 -323.027519 0.022511 BFGS: 5039 12:26:56 -323.004651 0.071010 BFGS: 5040 12:26:56 -323.010614 0.066621 BFGS: 5041 12:26:57 -323.025934 0.025954 BFGS: 5042 12:26:57 -323.026466 0.024626 BFGS: 5043 12:26:57 -323.008766 0.068233 BFGS: 5044 12:26:58 -323.026862 0.023724 BFGS: 5045 12:26:58 -323.027105 0.023228 BFGS: 5046 12:26:59 -323.005919 0.070292 BFGS: 5047 12:27:00 -323.027336 0.022805 BFGS: 5048 12:27:00 -323.027486 0.022560 BFGS: 5049 12:27:01 -323.004607 0.071049 BFGS: 5050 12:27:01 -323.015645 0.066570 BFGS: 5051 12:27:02 -323.025888 0.026067 BFGS: 5052 12:27:02 -323.026447 0.024665 BFGS: 5053 12:27:02 -323.008856 0.068124 BFGS: 5054 12:27:03 -323.026846 0.023750 BFGS: 5055 12:27:03 -323.027092 0.023246 BFGS: 5056 12:27:03 -323.006005 0.070131 BFGS: 5057 12:27:03 -323.027326 0.022816 BFGS: 5058 12:27:04 -323.027478 0.022566 BFGS: 5059 12:27:04 -323.004571 0.070982 BFGS: 5060 12:27:04 -323.015679 0.066523 BFGS: 5061 12:27:05 -323.025882 0.026065 BFGS: 5062 12:27:05 -323.026441 0.024669 BFGS: 5063 12:27:05 -323.008897 0.068033 BFGS: 5064 12:27:06 -323.026840 0.023756 BFGS: 5065 12:27:06 -323.027087 0.023252 BFGS: 5066 12:27:06 -323.006049 0.070024 BFGS: 5067 12:27:07 -323.027322 0.022822 BFGS: 5068 12:27:07 -323.027474 0.022571 BFGS: 5069 12:27:07 -323.004535 0.070955 BFGS: 5070 12:27:08 -323.030713 0.066490 BFGS: 5071 12:27:08 -323.025879 0.025972 BFGS: 5072 12:27:09 -323.026564 0.024331 BFGS: 5073 12:27:09 -323.008426 0.068293 BFGS: 5074 12:27:10 -323.026931 0.023546 BFGS: 5075 12:27:10 -323.027160 0.023109 BFGS: 5076 12:27:10 -323.005658 0.070357 BFGS: 5077 12:27:11 -323.027377 0.022736 BFGS: 5078 12:27:11 -323.027518 0.022517 BFGS: 5079 12:27:12 -323.004499 0.071124 BFGS: 5080 12:27:12 -323.010606 0.066629 BFGS: 5081 12:27:12 -323.025956 0.025895 BFGS: 5082 12:27:13 -323.026476 0.024606 BFGS: 5083 12:27:13 -323.008785 0.068215 BFGS: 5084 12:27:13 -323.026864 0.023724 BFGS: 5085 12:27:13 -323.027105 0.023233 BFGS: 5086 12:27:13 -323.005969 0.070259 BFGS: 5087 12:27:14 -323.027335 0.022813 BFGS: 5088 12:27:14 -323.027485 0.022566 BFGS: 5089 12:27:15 -323.004453 0.071165 BFGS: 5090 12:27:15 -323.015634 0.066578 BFGS: 5091 12:27:15 -323.025911 0.026005 BFGS: 5092 12:27:16 -323.026457 0.024645 BFGS: 5093 12:27:17 -323.008874 0.068108 BFGS: 5094 12:27:17 -323.026849 0.023750 BFGS: 5095 12:27:18 -323.027092 0.023251 BFGS: 5096 12:27:18 -323.006054 0.070101 BFGS: 5097 12:27:19 -323.027325 0.022824 BFGS: 5098 12:27:19 -323.027477 0.022573 BFGS: 5099 12:27:20 -323.004415 0.071098 BFGS: 5100 12:27:21 -323.015668 0.066532 BFGS: 5101 12:27:21 -323.025906 0.026005 BFGS: 5102 12:27:21 -323.026451 0.024649 BFGS: 5103 12:27:22 -323.008914 0.068018 BFGS: 5104 12:27:22 -323.026843 0.023756 BFGS: 5105 12:27:23 -323.027087 0.023258 BFGS: 5106 12:27:23 -323.006098 0.069994 BFGS: 5107 12:27:23 -323.027321 0.022830 BFGS: 5108 12:27:23 -323.027473 0.022578 BFGS: 5109 12:27:23 -323.004379 0.071070 BFGS: 5110 12:27:24 -323.030704 0.066500 BFGS: 5111 12:27:24 -323.025903 0.025913 BFGS: 5112 12:27:24 -323.026572 0.024319 BFGS: 5113 12:27:24 -323.008450 0.068272 BFGS: 5114 12:27:25 -323.026933 0.023548 BFGS: 5115 12:27:25 -323.027160 0.023115 BFGS: 5116 12:27:26 -323.005710 0.070320 BFGS: 5117 12:27:27 -323.027376 0.022743 BFGS: 5118 12:27:28 -323.027517 0.022522 BFGS: 5119 12:27:28 -323.004341 0.071238 BFGS: 5120 12:27:29 -323.010595 0.066638 BFGS: 5121 12:27:29 -323.025979 0.025836 BFGS: 5122 12:27:30 -323.026486 0.024586 BFGS: 5123 12:27:31 -323.008800 0.068198 BFGS: 5124 12:27:32 -323.026868 0.023722 BFGS: 5125 12:27:32 -323.027106 0.023238 BFGS: 5126 12:27:32 -323.006015 0.070225 BFGS: 5127 12:27:33 -323.027335 0.022820 BFGS: 5128 12:27:33 -323.027485 0.022572 BFGS: 5129 12:27:33 -323.004294 0.071281 BFGS: 5130 12:27:34 -323.015621 0.066588 BFGS: 5131 12:27:34 -323.025935 0.025944 BFGS: 5132 12:27:35 -323.026468 0.024624 BFGS: 5133 12:27:35 -323.008888 0.068093 BFGS: 5134 12:27:36 -323.026853 0.023748 BFGS: 5135 12:27:36 -323.027093 0.023256 BFGS: 5136 12:27:37 -323.006100 0.070071 BFGS: 5137 12:27:37 -323.027325 0.022831 BFGS: 5138 12:27:37 -323.027476 0.022579 BFGS: 5139 12:27:38 -323.004255 0.071216 BFGS: 5140 12:27:38 -323.015655 0.066542 BFGS: 5141 12:27:39 -323.025930 0.025944 BFGS: 5142 12:27:39 -323.026462 0.024629 BFGS: 5143 12:27:39 -323.008928 0.068005 BFGS: 5144 12:27:40 -323.026847 0.023754 BFGS: 5145 12:27:40 -323.027088 0.023262 BFGS: 5146 12:27:40 -323.006143 0.069966 BFGS: 5147 12:27:41 -323.027320 0.022837 BFGS: 5148 12:27:41 -323.027473 0.022583 BFGS: 5149 12:27:41 -323.004218 0.071188 BFGS: 5150 12:27:42 -323.015668 0.066513 BFGS: 5151 12:27:43 -323.025931 0.025930 BFGS: 5152 12:27:44 -323.026461 0.024624 BFGS: 5153 12:27:45 -323.008947 0.067960 BFGS: 5154 12:27:45 -323.026845 0.023755 BFGS: 5155 12:27:46 -323.027086 0.023265 BFGS: 5156 12:27:47 -323.006168 0.069918 BFGS: 5157 12:27:48 -323.027319 0.022840 BFGS: 5158 12:27:48 -323.027471 0.022587 BFGS: 5159 12:27:49 -323.004180 0.071196 BFGS: 5160 12:27:49 -323.030695 0.066499 BFGS: 5161 12:27:50 -323.025930 0.025839 BFGS: 5162 12:27:50 -323.026581 0.024301 BFGS: 5163 12:27:51 -323.008481 0.068234 BFGS: 5164 12:27:51 -323.026936 0.023549 BFGS: 5165 12:27:52 -323.027160 0.023121 BFGS: 5166 12:27:52 -323.005776 0.070264 BFGS: 5167 12:27:53 -323.027374 0.022751 BFGS: 5168 12:27:54 -323.027516 0.022528 BFGS: 5169 12:27:54 -323.004141 0.071381 BFGS: 5170 12:27:54 -323.010581 0.066645 BFGS: 5171 12:27:56 -323.026006 0.025761 BFGS: 5172 12:27:56 -323.026499 0.024558 BFGS: 5173 12:27:57 -323.008818 0.068176 BFGS: 5174 12:27:57 -323.026872 0.023718 BFGS: 5175 12:27:57 -323.027108 0.023242 BFGS: 5176 12:27:58 -323.006071 0.070186 BFGS: 5177 12:27:58 -323.027335 0.022828 BFGS: 5178 12:27:59 -323.027484 0.022579 BFGS: 5179 12:27:59 -323.004093 0.071433 BFGS: 5180 12:28:00 -323.015604 0.066601 BFGS: 5181 12:28:00 -323.025964 0.025868 BFGS: 5182 12:28:00 -323.026481 0.024596 BFGS: 5183 12:28:01 -323.008903 0.068079 BFGS: 5184 12:28:02 -323.026858 0.023744 BFGS: 5185 12:28:02 -323.027095 0.023260 BFGS: 5186 12:28:03 -323.006153 0.070039 BFGS: 5187 12:28:03 -323.027325 0.022838 BFGS: 5188 12:28:04 -323.027476 0.022585 BFGS: 5189 12:28:04 -323.004051 0.071370 BFGS: 5190 12:28:05 -323.015636 0.066558 BFGS: 5191 12:28:05 -323.025959 0.025869 BFGS: 5192 12:28:06 -323.026475 0.024601 BFGS: 5193 12:28:06 -323.008942 0.067993 BFGS: 5194 12:28:07 -323.026853 0.023750 BFGS: 5195 12:28:07 -323.027090 0.023265 BFGS: 5196 12:28:07 -323.006195 0.069936 BFGS: 5197 12:28:07 -323.027321 0.022844 BFGS: 5198 12:28:07 -323.027473 0.022590 BFGS: 5199 12:28:08 -323.004011 0.071341 BFGS: 5200 12:28:08 -323.015648 0.066530 BFGS: 5201 12:28:08 -323.025960 0.025855 BFGS: 5202 12:28:09 -323.026475 0.024596 BFGS: 5203 12:28:09 -323.008960 0.067948 BFGS: 5204 12:28:10 -323.026851 0.023750 BFGS: 5205 12:28:11 -323.027088 0.023268 BFGS: 5206 12:28:11 -323.006219 0.069886 BFGS: 5207 12:28:12 -323.027319 0.022847 BFGS: 5208 12:28:12 -323.027471 0.022593 BFGS: 5209 12:28:13 -323.003973 0.071348 BFGS: 5210 12:28:13 -323.015651 0.066518 BFGS: 5211 12:28:14 -323.025964 0.025839 BFGS: 5212 12:28:14 -323.026476 0.024590 BFGS: 5213 12:28:14 -323.008970 0.067931 BFGS: 5214 12:28:15 -323.026851 0.023749 BFGS: 5215 12:28:15 -323.027088 0.023269 BFGS: 5216 12:28:15 -323.006235 0.069867 BFGS: 5217 12:28:16 -323.027318 0.022849 BFGS: 5218 12:28:16 -323.027471 0.022595 BFGS: 5219 12:28:16 -323.003948 0.071363 BFGS: 5220 12:28:17 -323.015652 0.066515 BFGS: 5221 12:28:17 -323.025969 0.025823 BFGS: 5222 12:28:17 -323.026478 0.024584 BFGS: 5223 12:28:18 -323.008976 0.067925 BFGS: 5224 12:28:18 -323.026851 0.023748 BFGS: 5225 12:28:19 -323.027088 0.023270 BFGS: 5226 12:28:19 -323.006248 0.069860 BFGS: 5227 12:28:19 -323.027318 0.022851 BFGS: 5228 12:28:20 -323.027470 0.022597 BFGS: 5229 12:28:21 -323.003965 0.071357 BFGS: 5230 12:28:21 -323.015655 0.066514 BFGS: 5231 12:28:21 -323.025972 0.025810 BFGS: 5232 12:28:22 -323.026479 0.024579 BFGS: 5233 12:28:22 -323.008985 0.067920 BFGS: 5234 12:28:23 -323.026851 0.023748 BFGS: 5235 12:28:23 -323.027087 0.023271 BFGS: 5236 12:28:24 -323.006263 0.069855 BFGS: 5237 12:28:24 -323.027317 0.022853 BFGS: 5238 12:28:25 -323.027470 0.022599 BFGS: 5239 12:28:25 -323.003983 0.071351 BFGS: 5240 12:28:25 -323.030682 0.066509 BFGS: 5241 12:28:26 -323.025971 0.025725 BFGS: 5242 12:28:26 -323.026594 0.024271 BFGS: 5243 12:28:26 -323.008530 0.068197 BFGS: 5244 12:28:27 -323.026939 0.023548 BFGS: 5245 12:28:27 -323.027160 0.023130 BFGS: 5246 12:28:28 -323.005878 0.070199 BFGS: 5247 12:28:28 -323.027373 0.022763 BFGS: 5248 12:28:29 -323.027515 0.022539 BFGS: 5249 12:28:29 -323.003814 0.071628 BFGS: 5250 12:28:30 -323.010557 0.066667 BFGS: 5251 12:28:30 -323.026049 0.025644 BFGS: 5252 12:28:31 -323.026519 0.024510 BFGS: 5253 12:28:32 -323.008843 0.068154 BFGS: 5254 12:28:33 -323.026881 0.023708 BFGS: 5255 12:28:33 -323.027111 0.023245 BFGS: 5256 12:28:33 -323.006153 0.070134 BFGS: 5257 12:28:33 -323.027335 0.022838 BFGS: 5258 12:28:34 -323.027484 0.022589 BFGS: 5259 12:28:34 -323.003901 0.071585 BFGS: 5260 12:28:34 -323.015584 0.066620 BFGS: 5261 12:28:35 -323.026006 0.025751 BFGS: 5262 12:28:35 -323.026500 0.024552 BFGS: 5263 12:28:35 -323.008933 0.068055 BFGS: 5264 12:28:35 -323.026865 0.023736 BFGS: 5265 12:28:35 -323.027097 0.023265 BFGS: 5266 12:28:35 -323.006239 0.069986 BFGS: 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-323.027321 0.022893 BFGS: 5438 12:29:44 -323.027473 0.022641 BFGS: 5439 12:29:44 -323.004234 0.071367 BFGS: 5440 12:29:45 -323.030679 0.066552 BFGS: 5441 12:29:46 -323.026051 0.025487 BFGS: 5442 12:29:46 -323.026618 0.024220 BFGS: 5443 12:29:48 -323.008669 0.068169 BFGS: 5444 12:29:48 -323.026943 0.023564 BFGS: 5445 12:29:49 -323.027157 0.023170 BFGS: 5446 12:29:49 -323.006131 0.070127 BFGS: 5447 12:29:50 -323.027368 0.022814 BFGS: 5448 12:29:50 -323.027513 0.022587 BFGS: 5449 12:29:51 -323.003971 0.071629 BFGS: 5450 12:29:51 -323.015460 0.066674 BFGS: 5451 12:29:52 -323.026118 0.025404 BFGS: 5452 12:29:52 -323.026561 0.024393 BFGS: 5453 12:29:52 -323.008916 0.068086 BFGS: 5454 12:29:52 -323.026897 0.023685 BFGS: 5455 12:29:53 -323.027117 0.023261 BFGS: 5456 12:29:53 -323.006353 0.070033 BFGS: 5457 12:29:54 -323.027337 0.022875 BFGS: 5458 12:29:54 -323.027487 0.022631 BFGS: 5459 12:29:54 -323.004166 0.071497 BFGS: 5460 12:29:55 -323.015595 0.066610 BFGS: 5461 12:29:55 -323.026081 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-323.027169 0.023225 BFGS: 5876 12:32:29 -323.006497 0.070042 BFGS: 5877 12:32:29 -323.027376 0.022891 BFGS: 5878 12:32:29 -323.027524 0.022663 BFGS: 5879 12:32:30 -323.004433 0.071533 BFGS: 5880 12:32:30 -323.015463 0.066707 BFGS: 5881 12:32:30 -323.026243 0.025047 BFGS: 5882 12:32:31 -323.026619 0.024267 BFGS: 5883 12:32:31 -323.009090 0.068000 BFGS: 5884 12:32:31 -323.026920 0.023688 BFGS: 5885 12:32:32 -323.027128 0.023316 BFGS: 5886 12:32:32 -323.006724 0.069889 BFGS: 5887 12:32:32 -323.027342 0.022958 BFGS: 5888 12:32:32 -323.027495 0.022714 BFGS: 5889 12:32:32 -323.004638 0.071354 BFGS: 5890 12:32:32 -323.030634 0.066617 BFGS: 5891 12:32:32 -323.026200 0.025068 BFGS: 5892 12:32:33 -323.026677 0.024108 BFGS: 5893 12:32:33 -323.008850 0.068118 BFGS: 5894 12:32:34 -323.026968 0.023572 BFGS: 5895 12:32:35 -323.027169 0.023227 BFGS: 5896 12:32:35 -323.006512 0.070035 BFGS: 5897 12:32:37 -323.027377 0.022894 BFGS: 5898 12:32:37 -323.010516 0.022479 BFGS: 5899 12:32:37 -323.010048 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-323.009136 0.067781 BFGS: 5949 12:32:55 -323.026911 0.023770 BFGS: 5950 12:32:55 -323.027118 0.023373 BFGS: 5951 12:32:56 -323.006789 0.069797 BFGS: 5952 12:32:56 -323.027334 0.022976 BFGS: 5953 12:32:56 -323.027490 0.022701 BFGS: 5954 12:32:57 -323.004697 0.071465 BFGS: 5955 12:32:57 -323.030645 0.066530 BFGS: 5956 12:32:57 -323.026208 0.025152 BFGS: 5957 12:32:58 -323.026671 0.024199 BFGS: 5958 12:32:58 -323.008895 0.068112 BFGS: 5959 12:32:59 -323.026958 0.023648 BFGS: 5960 12:32:59 -323.027159 0.023283 BFGS: 5961 12:33:00 -323.006572 0.070184 BFGS: 5962 12:33:00 -323.027369 0.022917 BFGS: 5963 12:33:01 -323.027522 0.022661 BFGS: 5964 12:33:01 -323.004505 0.071836 BFGS: 5965 12:33:01 -323.015476 0.066713 BFGS: 5966 12:33:01 -323.026255 0.025103 BFGS: 5967 12:33:02 -323.026618 0.024346 BFGS: 5968 12:33:02 -323.009130 0.068091 BFGS: 5969 12:33:02 -323.026913 0.023765 BFGS: 5970 12:33:03 -323.027119 0.023381 BFGS: 5971 12:33:04 -323.006790 0.070133 BFGS: 5972 12:33:04 -323.027336 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-323.027562 0.022749 BFGS: 6825 12:38:29 -323.010593 0.021969 BFGS: 6826 12:38:29 -323.027584 0.022168 BFGS: 6827 12:38:30 -323.027593 0.021888 BFGS: 6828 12:38:30 -323.010332 0.062553 BFGS: 6829 12:38:30 -323.067698 0.035069 BFGS: 6830 12:38:30 -323.027307 0.027463 BFGS: 6831 12:38:30 -323.027466 0.024692 BFGS: 6832 12:38:30 -323.010405 0.062831 BFGS: 6833 12:38:31 -323.027556 0.022829 BFGS: 6834 12:38:31 -323.027601 0.021702 BFGS: 6835 12:38:31 -323.010320 0.062729 BFGS: 6836 12:38:32 -323.067681 0.034988 BFGS: 6837 12:38:32 -323.027316 0.027068 BFGS: 6838 12:38:32 -323.027472 0.024457 BFGS: 6839 12:38:32 -323.010388 0.062975 BFGS: 6840 12:38:33 -323.027559 0.022707 BFGS: 6841 12:38:33 -323.010594 0.022026 BFGS: 6842 12:38:34 -323.027582 0.022135 BFGS: 6843 12:38:34 -323.027592 0.021860 BFGS: 6844 12:38:34 -323.010304 0.062562 BFGS: 6845 12:38:35 -323.067699 0.035026 BFGS: 6846 12:38:36 -323.027291 0.027381 BFGS: 6847 12:38:36 -323.027459 0.024629 BFGS: 6848 12:38:36 -323.010382 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-323.027601 0.021856 BFGS: 6898 12:38:58 -323.010585 0.022376 BFGS: 6899 12:38:58 -323.010590 0.022228 BFGS: 6900 12:38:58 -323.027069 0.027934 BFGS: 6901 12:38:58 -323.027469 0.023544 BFGS: 6902 12:38:58 -323.010308 0.064133 BFGS: 6903 12:38:58 -323.027560 0.022253 BFGS: 6904 12:38:59 -323.010587 0.022390 BFGS: 6905 12:38:59 -323.027583 0.021851 BFGS: 6906 12:38:59 -323.027594 0.021792 BFGS: 6907 12:38:59 -323.010178 0.063885 BFGS: 6908 12:38:59 -323.067682 0.035040 BFGS: 6909 12:38:59 -323.027229 0.026339 BFGS: 6910 12:39:00 -323.027434 0.023976 BFGS: 6911 12:39:00 -323.010280 0.064121 BFGS: 6912 12:39:01 -323.027545 0.022475 BFGS: 6913 12:39:01 -323.027600 0.021909 BFGS: 6914 12:39:02 -323.010174 0.064107 BFGS: 6915 12:39:02 -323.067669 0.035100 BFGS: 6916 12:39:02 -323.027237 0.026052 BFGS: 6917 12:39:03 -323.027438 0.023828 BFGS: 6918 12:39:03 -323.010268 0.064293 BFGS: 6919 12:39:03 -323.027547 0.022417 BFGS: 6920 12:39:04 -323.027602 0.021890 BFGS: 6921 12:39:04 -323.010163 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-323.027600 0.021751 BFGS: 6971 12:39:25 -323.010582 0.022172 BFGS: 6972 12:39:26 -323.010590 0.022083 BFGS: 6973 12:39:27 -323.026942 0.026200 BFGS: 6974 12:39:27 -323.027435 0.022955 BFGS: 6975 12:39:28 -323.010250 0.065795 BFGS: 6976 12:39:28 -323.027548 0.022075 BFGS: 6977 12:39:29 -323.010589 0.022132 BFGS: 6978 12:39:29 -323.027575 0.021811 BFGS: 6979 12:39:30 -323.027588 0.021727 BFGS: 6980 12:39:30 -323.010103 0.065553 BFGS: 6981 12:39:31 -323.067684 0.035323 BFGS: 6982 12:39:31 -323.027150 0.025021 BFGS: 6983 12:39:32 -323.027403 0.023245 BFGS: 6984 12:39:32 -323.010219 0.065659 BFGS: 6985 12:39:33 -323.027535 0.022213 BFGS: 6986 12:39:33 -323.027599 0.021771 BFGS: 6987 12:39:34 -323.010104 0.065727 BFGS: 6988 12:39:35 -323.067663 0.035426 BFGS: 6989 12:39:35 -323.027169 0.024759 BFGS: 6990 12:39:36 -323.027412 0.023124 BFGS: 6991 12:39:36 -323.010210 0.065797 BFGS: 6992 12:39:37 -323.027539 0.022179 BFGS: 6993 12:39:38 -323.027601 0.021705 BFGS: 6994 12:39:38 -323.010098 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-323.027430 0.023675 BFGS: 7774 12:44:34 -323.027526 0.022350 BFGS: 7775 12:44:34 -323.010075 0.070477 BFGS: 7776 12:44:35 -323.010582 0.021964 BFGS: 7777 12:44:35 -323.027337 0.024674 BFGS: 7778 12:44:35 -323.027484 0.022943 BFGS: 7779 12:44:35 -323.010092 0.070377 BFGS: 7780 12:44:35 -323.027591 0.021999 BFGS: 7781 12:44:36 -323.072536 0.036684 BFGS: 7782 12:44:36 -323.041472 0.024700 BFGS: 7783 12:44:36 -323.027521 0.022379 BFGS: 7784 12:44:36 -323.027558 0.021800 BFGS: 7785 12:44:36 -323.010063 0.070447 BFGS: 7786 12:44:37 -323.041430 0.024596 BFGS: 7787 12:44:37 -323.027373 0.024215 BFGS: 7788 12:44:37 -323.027506 0.022608 BFGS: 7789 12:44:37 -323.010087 0.070351 BFGS: 7790 12:44:37 -323.027602 0.022096 BFGS: 7791 12:44:38 -323.072516 0.036741 BFGS: 7792 12:44:38 -323.010575 0.022007 BFGS: 7793 12:44:38 -323.027531 0.022283 BFGS: 7794 12:44:39 -323.027566 0.021768 BFGS: 7795 12:44:39 -323.010063 0.070460 BFGS: 7796 12:44:40 -323.041420 0.024571 BFGS: 7797 12:44:40 -323.027382 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-323.026911 0.026403 BFGS: 7847 12:44:58 -323.027332 0.024107 BFGS: 7848 12:44:59 -323.010187 0.069856 BFGS: 7849 12:44:59 -323.027521 0.022202 BFGS: 7850 12:44:59 -323.041475 0.024706 BFGS: 7851 12:44:59 -323.027557 0.021773 BFGS: 7852 12:45:00 -323.027576 0.021874 BFGS: 7853 12:45:00 -323.010005 0.070392 BFGS: 7854 12:45:00 -323.072555 0.036453 BFGS: 7855 12:45:00 -323.026864 0.026582 BFGS: 7856 12:45:00 -323.027312 0.024260 BFGS: 7857 12:45:01 -323.010233 0.069690 BFGS: 7858 12:45:01 -323.027510 0.022332 BFGS: 7859 12:45:02 -323.027598 0.022016 BFGS: 7860 12:45:02 -323.010012 0.070373 BFGS: 7861 12:45:03 -323.072516 0.036646 BFGS: 7862 12:45:03 -323.026909 0.026546 BFGS: 7863 12:45:04 -323.027332 0.024161 BFGS: 7864 12:45:04 -323.010183 0.069849 BFGS: 7865 12:45:05 -323.027521 0.022204 BFGS: 7866 12:45:05 -323.010594 0.021894 BFGS: 7867 12:45:06 -323.027557 0.021778 BFGS: 7868 12:45:06 -323.027576 0.021882 BFGS: 7869 12:45:06 -323.010006 0.070396 BFGS: 7870 12:45:06 -323.072555 0.036443 BFGS: 7871 12:45:07 -323.026861 0.026699 BFGS: 7872 12:45:07 -323.027311 0.024301 BFGS: 7873 12:45:07 -323.010231 0.069703 BFGS: 7874 12:45:08 -323.027510 0.022331 BFGS: 7875 12:45:09 -323.027598 0.022033 BFGS: 7876 12:45:10 -323.010013 0.070377 BFGS: 7877 12:45:11 -323.072516 0.036641 BFGS: 7878 12:45:11 -323.026906 0.026625 BFGS: 7879 12:45:11 -323.027330 0.024182 BFGS: 7880 12:45:12 -323.010181 0.069862 BFGS: 7881 12:45:12 -323.027521 0.022194 BFGS: 7882 12:45:13 -323.010594 0.021912 BFGS: 7883 12:45:13 -323.027557 0.021789 BFGS: 7884 12:45:14 -323.027576 0.021895 BFGS: 7885 12:45:14 -323.010007 0.070410 BFGS: 7886 12:45:15 -323.041675 0.022969 BFGS: 7887 12:45:15 -323.026846 0.026854 BFGS: 7888 12:45:15 -323.027305 0.024376 BFGS: 7889 12:45:16 -323.010241 0.069684 BFGS: 7890 12:45:16 -323.027507 0.022364 BFGS: 7891 12:45:17 -323.027596 0.022032 BFGS: 7892 12:45:17 -323.010014 0.070387 BFGS: 7893 12:45:17 -323.072520 0.036625 BFGS: 7894 12:45:17 -323.026899 0.026715 BFGS: 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-323.010188 0.069882 BFGS: 7920 12:45:26 -323.027519 0.022185 BFGS: 7921 12:45:26 -323.027605 0.022129 BFGS: 7922 12:45:26 -323.010021 0.070397 BFGS: 7923 12:45:26 -323.072505 0.036707 BFGS: 7924 12:45:27 -323.026911 0.026797 BFGS: 7925 12:45:27 -323.027334 0.024195 BFGS: 7926 12:45:28 -323.010172 0.069934 BFGS: 7927 12:45:28 -323.027523 0.022129 BFGS: 7928 12:45:28 -323.010591 0.021972 BFGS: 7929 12:45:28 -323.027559 0.021828 BFGS: 7930 12:45:28 -323.027578 0.021942 BFGS: 7931 12:45:28 -323.010017 0.070444 BFGS: 7932 12:45:29 -323.041674 0.022953 BFGS: 7933 12:45:29 -323.026845 0.027046 BFGS: 7934 12:45:29 -323.027305 0.024416 BFGS: 7935 12:45:29 -323.010242 0.069737 BFGS: 7936 12:45:30 -323.027507 0.022326 BFGS: 7937 12:45:30 -323.027596 0.022078 BFGS: 7938 12:45:31 -323.010024 0.070418 BFGS: 7939 12:45:31 -323.072521 0.036638 BFGS: 7940 12:45:32 -323.026890 0.026892 BFGS: 7941 12:45:32 -323.027325 0.024257 BFGS: 7942 12:45:33 -323.010194 0.069888 BFGS: 7943 12:45:33 -323.027518 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-323.027564 0.021859 BFGS: 8066 12:46:14 -323.027583 0.021987 BFGS: 8067 12:46:14 -322.979130 0.048026 BFGS: 8068 12:46:14 -323.041664 0.022940 BFGS: 8069 12:46:14 -323.057734 0.028534 BFGS: 8070 12:46:14 -323.058183 0.026073 BFGS: 8071 12:46:14 -323.036048 0.022976 BFGS: 8072 12:46:15 -323.027528 0.022119 BFGS: 8073 12:46:15 -323.010577 0.021992 BFGS: 8074 12:46:15 -323.027564 0.021814 BFGS: 8075 12:46:15 -323.027583 0.021946 BFGS: 8076 12:46:16 -322.979122 0.048176 BFGS: 8077 12:46:16 -323.041663 0.022944 BFGS: 8078 12:46:16 -323.057731 0.028553 BFGS: 8079 12:46:16 -323.058182 0.026029 BFGS: 8080 12:46:16 -323.036043 0.022969 BFGS: 8081 12:46:16 -323.027527 0.022120 BFGS: 8082 12:46:17 -323.010577 0.021978 BFGS: 8083 12:46:17 -323.027564 0.021808 BFGS: 8084 12:46:17 -323.027583 0.021939 BFGS: 8085 12:46:17 -322.979115 0.048259 BFGS: 8086 12:46:17 -323.041662 0.022951 BFGS: 8087 12:46:18 -323.057728 0.028545 BFGS: 8088 12:46:18 -323.058181 0.026003 BFGS: 8089 12:46:18 -322.994396 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-323.058230 0.026110 BFGS: 8431 12:47:54 -323.027509 0.022590 BFGS: 8432 12:47:54 -322.994324 0.047903 BFGS: 8433 12:47:54 -323.027605 0.022122 BFGS: 8434 12:47:54 -323.041638 0.022903 BFGS: 8435 12:47:54 -323.010571 0.022026 BFGS: 8436 12:47:54 -323.027550 0.022005 BFGS: 8437 12:47:54 -323.027577 0.021847 BFGS: 8438 12:47:54 -322.979023 0.048731 BFGS: 8439 12:47:54 -323.010510 0.022296 BFGS: 8440 12:47:55 -323.058229 0.026200 BFGS: 8441 12:47:55 -323.027509 0.022645 BFGS: 8442 12:47:56 -322.994321 0.047941 BFGS: 8443 12:47:56 -323.027606 0.022112 BFGS: 8444 12:47:56 -323.041638 0.022901 BFGS: 8445 12:47:57 -323.010571 0.022021 BFGS: 8446 12:47:57 -323.027550 0.022022 BFGS: 8447 12:47:57 -323.027578 0.021835 BFGS: 8448 12:47:58 -322.994049 0.048724 BFGS: 8449 12:47:58 -323.010504 0.022346 BFGS: 8450 12:47:59 -323.058199 0.026537 BFGS: 8451 12:47:59 -323.058375 0.025343 BFGS: 8452 12:47:59 -322.978982 0.048784 BFGS: 8453 12:47:59 -323.010581 0.021993 BFGS: 8454 12:47:59 -323.058152 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-323.058340 0.025554 BFGS: 8650 12:49:26 -322.978909 0.048904 BFGS: 8651 12:49:27 -323.027604 0.022094 BFGS: 8652 12:49:27 -323.041610 0.022868 BFGS: 8653 12:49:27 -323.010571 0.022036 BFGS: 8654 12:49:28 -323.027540 0.022203 BFGS: 8655 12:49:28 -323.027573 0.021788 BFGS: 8656 12:49:28 -322.993985 0.048816 BFGS: 8657 12:49:28 -323.010506 0.022365 BFGS: 8658 12:49:29 -323.058192 0.026707 BFGS: 8659 12:49:29 -323.058373 0.025377 BFGS: 8660 12:49:29 -322.978898 0.048935 BFGS: 8661 12:49:29 -323.010574 0.022034 BFGS: 8662 12:49:30 -323.058144 0.027208 BFGS: 8663 12:49:30 -323.058338 0.025582 BFGS: 8664 12:49:30 -322.993941 0.048883 BFGS: 8665 12:49:30 -323.010596 0.021949 BFGS: 8666 12:49:31 -323.058092 0.027660 BFGS: 8667 12:49:32 -323.058315 0.025723 BFGS: 8668 12:49:32 -322.993950 0.048803 BFGS: 8669 12:49:32 -323.027597 0.022062 BFGS: 8670 12:49:32 -323.041618 0.022864 BFGS: 8671 12:49:33 -323.010581 0.022013 BFGS: 8672 12:49:34 -323.027530 0.022354 BFGS: 8673 12:49:34 -323.027565 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-323.058118 0.027317 BFGS: 8723 12:49:58 -323.058323 0.025635 BFGS: 8724 12:49:59 -322.978891 0.049000 BFGS: 8725 12:50:00 -323.027598 0.022048 BFGS: 8726 12:50:00 -323.041621 0.022873 BFGS: 8727 12:50:01 -323.010580 0.022000 BFGS: 8728 12:50:01 -323.027533 0.022292 BFGS: 8729 12:50:02 -323.027567 0.021758 BFGS: 8730 12:50:02 -322.993967 0.048922 BFGS: 8731 12:50:02 -323.010511 0.022351 BFGS: 8732 12:50:03 -323.058185 0.026752 BFGS: 8733 12:50:03 -323.058369 0.025386 BFGS: 8734 12:50:03 -322.993905 0.049062 BFGS: 8735 12:50:04 -323.010569 0.022091 BFGS: 8736 12:50:04 -323.058115 0.027417 BFGS: 8737 12:50:04 -323.058330 0.025618 BFGS: 8738 12:50:04 -322.993918 0.048976 BFGS: 8739 12:50:05 -323.027605 0.022137 BFGS: 8740 12:50:05 -323.041600 0.022855 BFGS: 8741 12:50:06 -323.010568 0.022080 BFGS: 8742 12:50:06 -323.027540 0.022172 BFGS: 8743 12:50:07 -323.027573 0.021812 BFGS: 8744 12:50:08 -322.993963 0.048860 BFGS: 8745 12:50:08 -323.010503 0.022399 BFGS: 8746 12:50:08 -323.058192 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-323.058382 0.025262 BFGS: 8796 12:50:24 -322.978831 0.049215 BFGS: 8797 12:50:24 -323.010561 0.022087 BFGS: 8798 12:50:24 -323.058146 0.026759 BFGS: 8799 12:50:24 -323.058342 0.025479 BFGS: 8800 12:50:25 -322.983713 0.049182 BFGS: 8801 12:50:25 -323.010595 0.021962 BFGS: 8802 12:50:25 -323.058117 0.027027 BFGS: 8803 12:50:26 -323.058323 0.025595 BFGS: 8804 12:50:26 -322.983721 0.049143 BFGS: 8805 12:50:26 -323.027599 0.022092 BFGS: 8806 12:50:26 -323.041616 0.022876 BFGS: 8807 12:50:26 -323.010578 0.022025 BFGS: 8808 12:50:27 -323.027535 0.022179 BFGS: 8809 12:50:27 -323.027569 0.021807 BFGS: 8810 12:50:27 -322.998800 0.049016 BFGS: 8811 12:50:28 -323.010507 0.022368 BFGS: 8812 12:50:28 -323.058188 0.026441 BFGS: 8813 12:50:28 -323.058371 0.025353 BFGS: 8814 12:50:29 -322.983702 0.049148 BFGS: 8815 12:50:29 -323.010571 0.022091 BFGS: 8816 12:50:29 -323.058139 0.026904 BFGS: 8817 12:50:30 -323.058338 0.025542 BFGS: 8818 12:50:30 -322.983715 0.049083 BFGS: 8819 12:50:30 -323.027606 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9282 12:52:43 -323.010567 0.021972 BFGS: 9283 12:52:43 -323.052648 0.028462 BFGS: 9284 12:52:43 -323.053306 0.025923 BFGS: 9285 12:52:44 -322.998979 0.046843 BFGS: 9286 12:52:44 -323.027536 0.021758 BFGS: 9287 12:52:45 -323.010559 0.022027 BFGS: 9288 12:52:45 -323.027574 0.021909 BFGS: 9289 12:52:45 -323.027595 0.022011 BFGS: 9290 12:52:46 -322.983529 0.047702 BFGS: 9291 12:52:46 -323.041615 0.022936 BFGS: 9292 12:52:46 -323.052774 0.027828 BFGS: 9293 12:52:47 -323.053249 0.026081 BFGS: 9294 12:52:47 -322.999115 0.046688 BFGS: 9295 12:52:48 -323.027504 0.021883 BFGS: 9296 12:52:48 -323.027606 0.022100 BFGS: 9297 12:52:48 -322.983537 0.047714 BFGS: 9298 12:52:49 -323.041594 0.022914 BFGS: 9299 12:52:49 -323.052789 0.027823 BFGS: 9300 12:52:49 -323.053257 0.026057 BFGS: 9301 12:52:50 -322.999093 0.046756 BFGS: 9302 12:52:51 -323.027509 0.021828 BFGS: 9303 12:52:51 -323.010594 0.021939 BFGS: 9304 12:52:52 -323.027552 0.021849 BFGS: 9305 12:52:53 -323.027576 0.021945 BFGS: 9306 12:52:53 -322.983527 0.047908 BFGS: 9307 12:52:53 -323.010489 0.022211 BFGS: 9308 12:52:53 -323.058203 0.025820 BFGS: 9309 12:52:54 -323.027507 0.021895 BFGS: 9310 12:52:54 -322.999018 0.047006 BFGS: 9311 12:52:54 -323.010590 0.021964 BFGS: 9312 12:52:55 -323.053289 0.025963 BFGS: 9313 12:52:55 -323.027472 0.022172 BFGS: 9314 12:52:56 -322.999236 0.046522 BFGS: 9315 12:52:56 -323.027583 0.022011 BFGS: 9316 12:52:57 -323.010528 0.022116 BFGS: 9317 12:52:58 -323.027607 0.022084 BFGS: 9318 12:52:59 -323.010575 0.021957 BFGS: 9319 12:53:00 -323.010591 0.021897 BFGS: 9320 12:53:01 -323.052619 0.027949 BFGS: 9321 12:53:01 -323.058172 0.025843 BFGS: 9322 12:53:02 -322.999029 0.046387 BFGS: 9323 12:53:02 -323.027524 0.021733 BFGS: 9324 12:53:03 -323.010575 0.022052 BFGS: 9325 12:53:03 -323.027564 0.021901 BFGS: 9326 12:53:04 -323.027586 0.022006 BFGS: 9327 12:53:04 -322.998546 0.047045 BFGS: 9328 12:53:05 -323.010472 0.022293 BFGS: 9329 12:53:05 -323.058196 0.025798 BFGS: 9330 12:53:05 -323.027508 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-323.027502 0.021758 BFGS: 9672 12:55:04 -323.010597 0.021862 BFGS: 9673 12:55:04 -323.027548 0.021850 BFGS: 9674 12:55:04 -323.027573 0.021917 BFGS: 9675 12:55:05 -322.983326 0.047768 BFGS: 9676 12:55:05 -323.010477 0.022086 BFGS: 9677 12:55:06 -323.058176 0.025766 BFGS: 9678 12:55:06 -323.027500 0.021793 BFGS: 9679 12:55:07 -322.998901 0.046820 BFGS: 9680 12:55:08 -323.010589 0.021901 BFGS: 9681 12:55:08 -323.053270 0.025866 BFGS: 9682 12:55:09 -323.027464 0.021987 BFGS: 9683 12:55:09 -322.999192 0.046260 BFGS: 9684 12:55:10 -323.027581 0.021980 BFGS: 9685 12:55:10 -323.010527 0.022006 BFGS: 9686 12:55:10 -323.027606 0.022027 BFGS: 9687 12:55:11 -323.010576 0.021883 BFGS: 9688 12:55:12 -323.010593 0.021835 BFGS: 9689 12:55:12 -323.052565 0.027486 BFGS: 9690 12:55:13 -323.058150 0.025759 BFGS: 9691 12:55:13 -322.998970 0.046100 BFGS: 9692 12:55:13 -323.027515 0.021759 BFGS: 9693 12:55:14 -323.010580 0.021966 BFGS: 9694 12:55:14 -323.027559 0.021885 BFGS: 9695 12:55:14 -323.027583 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9793 12:55:36 -323.027503 0.021703 BFGS: 9794 12:55:37 -322.999045 0.045690 BFGS: 9795 12:55:37 -323.010599 0.021853 BFGS: 9796 12:55:37 -323.053281 0.025776 BFGS: 9797 12:55:37 -323.058334 0.025294 BFGS: 9798 12:55:38 -322.998619 0.046108 BFGS: 9799 12:55:38 -323.010591 0.021878 BFGS: 9800 12:55:38 -323.053207 0.026007 BFGS: 9801 12:55:38 -323.058311 0.025370 BFGS: 9802 12:55:38 -322.998573 0.046116 BFGS: 9803 12:55:38 -323.027605 0.022040 BFGS: 9804 12:55:39 -323.010451 0.022103 BFGS: 9805 12:55:39 -323.010554 0.021899 BFGS: 9806 12:55:39 -323.052616 0.027610 BFGS: 9807 12:55:39 -323.058171 0.025759 BFGS: 9808 12:55:39 -322.998905 0.045673 BFGS: 9809 12:55:39 -323.027527 0.021814 BFGS: 9810 12:55:39 -323.010564 0.021904 BFGS: 9811 12:55:40 -323.027569 0.021890 BFGS: 9812 12:55:40 -323.027592 0.021947 BFGS: 9813 12:55:40 -322.998274 0.046609 BFGS: 9814 12:55:40 -323.041597 0.022995 BFGS: 9815 12:55:40 -323.052742 0.027148 BFGS: 9816 12:55:40 -323.053225 0.025881 BFGS: 9817 12:55:41 -322.999053 0.045676 BFGS: 9818 12:55:41 -323.027495 0.021776 BFGS: 9819 12:55:41 -323.027604 0.021997 BFGS: 9820 12:55:41 -322.998281 0.046722 BFGS: 9821 12:55:41 -323.041573 0.022975 BFGS: 9822 12:55:42 -323.052756 0.027168 BFGS: 9823 12:55:42 -323.053234 0.025871 BFGS: 9824 12:55:42 -322.999025 0.045804 BFGS: 9825 12:55:42 -323.027501 0.021797 BFGS: 9826 12:55:42 -323.010599 0.021824 BFGS: 9827 12:55:42 -323.027547 0.021853 BFGS: 9828 12:55:43 -323.027572 0.021900 BFGS: 9829 12:55:43 -322.998267 0.047109 BFGS: 9830 12:55:43 -323.010470 0.022018 BFGS: 9831 12:55:43 -323.053271 0.025774 BFGS: 9832 12:55:43 -323.027496 0.021744 BFGS: 9833 12:55:43 -322.999040 0.046046 BFGS: 9834 12:55:44 -323.027605 0.022011 BFGS: 9835 12:55:44 -323.010485 0.021982 BFGS: 9836 12:55:44 -323.010564 0.021851 BFGS: 9837 12:55:44 -323.052590 0.027510 BFGS: 9838 12:55:44 -323.053278 0.025743 BFGS: 9839 12:55:44 -322.998901 0.046131 BFGS: 9840 12:55:45 -323.027526 0.021808 BFGS: 9841 12:55:45 -323.010565 0.021862 BFGS: 9842 12:55:45 -323.027568 0.021877 BFGS: 9843 12:55:45 -323.027592 0.021931 BFGS: 9844 12:55:46 -322.983214 0.047210 BFGS: 9845 12:55:46 -323.041597 0.023004 BFGS: 9846 12:55:46 -323.052728 0.027102 BFGS: 9847 12:55:47 -323.053219 0.025869 BFGS: 9848 12:55:47 -322.999036 0.046105 BFGS: 9849 12:55:47 -323.027493 0.021762 BFGS: 9850 12:55:47 -323.027604 0.021985 BFGS: 9851 12:55:47 -322.998257 0.047240 BFGS: 9852 12:55:48 -323.041571 0.022983 BFGS: 9853 12:55:48 -323.052743 0.027153 BFGS: 9854 12:55:48 -323.053229 0.025871 BFGS: 9855 12:55:49 -322.999007 0.046158 BFGS: 9856 12:55:49 -323.027499 0.021794 BFGS: 9857 12:55:50 -323.010599 0.021825 BFGS: 9858 12:55:50 -323.027546 0.021854 BFGS: 9859 12:55:50 -323.027572 0.021903 BFGS: 9860 12:55:50 -322.983212 0.047450 BFGS: 9861 12:55:50 -323.010470 0.022006 BFGS: 9862 12:55:50 -323.053274 0.025754 BFGS: 9863 12:55:51 -323.027497 0.021744 BFGS: 9864 12:55:51 -322.999036 0.046261 BFGS: 9865 12:55:51 -323.012585 0.023941 BFGS: 9866 12:55:51 -323.010486 0.021961 BFGS: 9867 12:55:51 -323.010564 0.021844 BFGS: 9868 12:55:51 -323.037569 0.034390 BFGS: 9869 12:55:52 -323.053272 0.025756 BFGS: 9870 12:55:52 -322.998887 0.046317 BFGS: 9871 12:55:53 -323.027524 0.021792 BFGS: 9872 12:55:53 -323.010566 0.021836 BFGS: 9873 12:55:53 -323.027567 0.021865 BFGS: 9874 12:55:53 -323.027591 0.021921 BFGS: 9875 12:55:53 -322.983194 0.047417 BFGS: 9876 12:55:53 -323.041597 0.023003 BFGS: 9877 12:55:54 -323.052716 0.027104 BFGS: 9878 12:55:54 -323.053215 0.025868 BFGS: 9879 12:55:54 -322.999022 0.046248 BFGS: 9880 12:55:54 -323.027492 0.021766 BFGS: 9881 12:55:54 -323.027604 0.021999 BFGS: 9882 12:55:54 -322.983204 0.047395 BFGS: 9883 12:55:54 -323.041572 0.022981 BFGS: 9884 12:55:54 -323.037723 0.034381 BFGS: 9885 12:55:55 -323.053223 0.025864 BFGS: 9886 12:55:55 -322.999001 0.046257 BFGS: 9887 12:55:55 -323.027496 0.021761 BFGS: 9888 12:55:55 -323.027607 0.021992 BFGS: 9889 12:55:55 -322.998236 0.047421 BFGS: 9890 12:55:55 -323.041564 0.022969 BFGS: 9891 12:55:56 -323.037727 0.034379 BFGS: 9892 12:55:56 -323.053226 0.025873 BFGS: 9893 12:55:56 -322.998990 0.046275 BFGS: 9894 12:55:57 -323.027498 0.021773 BFGS: 9895 12:55:57 -323.010599 0.021814 BFGS: 9896 12:55:57 -323.027546 0.021842 BFGS: 9897 12:55:57 -323.027571 0.021898 BFGS: 9898 12:55:57 -322.983192 0.047590 BFGS: 9899 12:55:57 -322.995446 0.023969 BFGS: 9900 12:55:57 -323.058148 0.025759 BFGS: 9901 12:55:57 -323.027490 0.021737 BFGS: 9902 12:55:58 -322.983784 0.046677 BFGS: 9903 12:55:58 -323.010594 0.021839 BFGS: 9904 12:55:58 -323.058136 0.025820 BFGS: 9905 12:55:58 -323.058322 0.025311 BFGS: 9906 12:55:58 -322.998369 0.047280 BFGS: 9907 12:55:58 -323.010582 0.021905 BFGS: 9908 12:55:58 -323.038167 0.034416 BFGS: 9909 12:55:58 -323.058303 0.025372 BFGS: 9910 12:55:59 -322.998434 0.047066 BFGS: 9911 12:55:59 -323.027607 0.022028 BFGS: 9912 12:55:59 -323.041587 0.022979 BFGS: 9913 12:55:59 -323.010564 0.021875 BFGS: 9914 12:55:59 -323.012519 0.023908 BFGS: 9915 12:55:59 -323.027575 0.021858 BFGS: 9916 12:56:00 -322.997892 0.047715 BFGS: 9917 12:56:00 -323.041594 0.022977 BFGS: 9918 12:56:00 -323.037703 0.034409 BFGS: 9919 12:56:00 -323.053211 0.025977 BFGS: 9920 12:56:00 -322.999015 0.046126 BFGS: 9921 12:56:00 -323.027491 0.021741 BFGS: 9922 12:56:00 -323.027603 0.021984 BFGS: 9923 12:56:00 -322.998222 0.047248 BFGS: 9924 12:56:01 -323.041572 0.022955 BFGS: 9925 12:56:01 -323.037717 0.034397 BFGS: 9926 12:56:01 -323.053220 0.025935 BFGS: 9927 12:56:01 -322.998992 0.046134 BFGS: 9928 12:56:01 -323.027496 0.021774 BFGS: 9929 12:56:01 -323.027607 0.022009 BFGS: 9930 12:56:01 -322.998220 0.047266 BFGS: 9931 12:56:01 -323.041564 0.022947 BFGS: 9932 12:56:01 -323.037721 0.034389 BFGS: 9933 12:56:01 -323.053223 0.025916 BFGS: 9934 12:56:01 -322.998982 0.046161 BFGS: 9935 12:56:02 -323.027498 0.021786 BFGS: 9936 12:56:02 -323.010599 0.021831 BFGS: 9937 12:56:02 -323.027545 0.021853 BFGS: 9938 12:56:02 -323.027571 0.021909 BFGS: 9939 12:56:02 -322.998209 0.047498 BFGS: 9940 12:56:02 -323.010468 0.022058 BFGS: 9941 12:56:02 -323.043143 0.025746 BFGS: 9942 12:56:02 -323.027493 0.021742 BFGS: 9943 12:56:03 -322.983624 0.046783 BFGS: 9944 12:56:03 -323.010579 0.021865 BFGS: 9945 12:56:03 -323.038230 0.034423 BFGS: 9946 12:56:03 -323.027457 0.021871 BFGS: 9947 12:56:03 -322.999034 0.046165 BFGS: 9948 12:56:03 -323.027584 0.021952 BFGS: 9949 12:56:03 -323.010511 0.021952 BFGS: 9950 12:56:04 -323.010594 0.021805 BFGS: 9951 12:56:04 -323.037513 0.034441 BFGS: 9952 12:56:04 -323.053251 0.025826 BFGS: 9953 12:56:04 -322.998911 0.046199 BFGS: 9954 12:56:04 -323.027513 0.021764 BFGS: 9955 12:56:04 -323.010579 0.021843 BFGS: 9956 12:56:04 -323.012538 0.023915 BFGS: 9957 12:56:04 -323.027582 0.021889 BFGS: 9958 12:56:05 -322.997839 0.047778 BFGS: 9959 12:56:05 -323.041575 0.022992 BFGS: 9960 12:56:05 -323.037710 0.034380 BFGS: 9961 12:56:06 -323.053217 0.025889 BFGS: 9962 12:56:06 -322.998986 0.046163 BFGS: 9963 12:56:06 -323.027494 0.021780 BFGS: 9964 12:56:07 -323.027606 0.021976 BFGS: 9965 12:56:07 -322.998197 0.047316 BFGS: 9966 12:56:08 -323.041565 0.022976 BFGS: 9967 12:56:08 -323.037714 0.034377 BFGS: 9968 12:56:08 -323.038206 0.034416 BFGS: 9969 12:56:08 -322.998972 0.046233 BFGS: 9970 12:56:08 -323.027494 0.021793 BFGS: 9971 12:56:08 -323.027607 0.021990 BFGS: 9972 12:56:09 -322.998197 0.047405 BFGS: 9973 12:56:09 -323.041564 0.022969 BFGS: 9974 12:56:09 -323.037712 0.034375 BFGS: 9975 12:56:09 -323.053220 0.025884 BFGS: 9976 12:56:10 -322.998968 0.046264 BFGS: 9977 12:56:10 -323.027497 0.021810 BFGS: 9978 12:56:11 -323.010598 0.021822 BFGS: 9979 12:56:11 -323.027545 0.021861 BFGS: 9980 12:56:11 -323.027571 0.021910 BFGS: 9981 12:56:12 -322.998187 0.047619 BFGS: 9982 12:56:12 -323.010467 0.022036 BFGS: 9983 12:56:12 -323.043145 0.025715 BFGS: 9984 12:56:13 -323.027494 0.021772 BFGS: 9985 12:56:13 -322.998653 0.046855 BFGS: 9986 12:56:13 -323.010577 0.021888 BFGS: 9987 12:56:14 -323.038231 0.034419 BFGS: 9988 12:56:14 -323.027458 0.021761 BFGS: 9989 12:56:14 -322.999050 0.046181 BFGS: 9990 12:56:15 -323.027583 0.021977 BFGS: 9991 12:56:16 -323.010513 0.021954 BFGS: 9992 12:56:17 -323.010594 0.021816 BFGS: 9993 12:56:19 -323.037500 0.034435 BFGS: 9994 12:56:20 -323.038234 0.034423 BFGS: 9995 12:56:20 -322.998894 0.046290 BFGS: 9996 12:56:21 -323.027511 0.021787 BFGS: 9997 12:56:21 -323.010580 0.021851 BFGS: 9998 12:56:22 -323.027557 0.021860 BFGS: 9999 12:56:22 -323.027582 0.021920 BFGS: 10000 12:56:23 -322.998171 0.047411 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.034821299534651 eV/Angstrom Maximum stress component: 0.0009644837924086452 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 = [[0.37445806 0.63519521 0.84269805] [0.62554194 0.36480479 0.84269805] [0.62554194 0.63519521 0.15730195] [0.37445806 0.36480479 0.15730195] [0.87554194 0.61480479 0.40730195] 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0.99552423 0.9677107 ] [0.55076876 0.00447577 0.0322893 ] [0.44923124 0.99552423 0.0322893 ] [0.80076876 0.24552423 0.2822893 ] [0.69923124 0.25447577 0.2822893 ] [0.69923124 0.24552423 0.2177107 ] [0.80076876 0.25447577 0.2177107 ] [0.44923124 0.50447577 0.4677107 ] [0.55076876 0.49552423 0.4677107 ] [0.55076876 0.50447577 0.5322893 ] [0.44923124 0.49552423 0.5322893 ] [0.80076876 0.74552423 0.7822893 ] [0.69923124 0.75447577 0.7822893 ] [0.69923124 0.74552423 0.7177107 ] [0.80076876 0.75447577 0.7177107 ] [0.94923124 0.00447577 0.4677107 ] [0.05076876 0.99552423 0.4677107 ] [0.05076876 0.00447577 0.5322893 ] [0.94923124 0.99552423 0.5322893 ] [0.30076876 0.24552423 0.7822893 ] [0.19923124 0.25447577 0.7822893 ] [0.19923124 0.24552423 0.7177107 ] [0.30076876 0.25447577 0.7177107 ] [0.94923124 0.50447577 0.9677107 ] [0.05076876 0.49552423 0.9677107 ] [0.05076876 0.50447577 0.0322893 ] [0.94923124 0.49552423 0.0322893 ] [0.30076876 0.74552423 0.2822893 ] [0.19923124 0.75447577 0.2822893 ] [0.19923124 0.74552423 0.2177107 ] [0.30076876 0.75447577 0.2177107 ] [0.78416993 0.69885337 0.87572302] [0.21583007 0.30114663 0.87572302] [0.21583007 0.69885337 0.12427698] [0.78416993 0.30114663 0.12427698] [0.46583007 0.55114663 0.37427698] [0.03416993 0.94885337 0.37427698] [0.03416993 0.55114663 0.12572302] [0.46583007 0.94885337 0.12572302] [0.78416993 0.19885337 0.37572302] [0.21583007 0.80114663 0.37572302] [0.21583007 0.19885337 0.62427698] [0.78416993 0.80114663 0.62427698] [0.46583007 0.05114663 0.87427698] [0.03416993 0.44885337 0.87427698] [0.03416993 0.05114663 0.62572302] [0.46583007 0.44885337 0.62572302] [0.28416993 0.69885337 0.37572302] [0.71583007 0.30114663 0.37572302] [0.71583007 0.69885337 0.62427698] [0.28416993 0.30114663 0.62427698] [0.96583007 0.55114663 0.87427698] [0.53416993 0.94885337 0.87427698] [0.53416993 0.55114663 0.62572302] [0.96583007 0.94885337 0.62572302] [0.28416993 0.19885337 0.87572302] [0.71583007 0.80114663 0.87572302] [0.71583007 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0.24421625 0.78230643] [0.2977551 0.49421625 0.03230643] [0.7022449 0.50578375 0.03230643] [0.7022449 0.49421625 0.96769357] [0.2977551 0.50578375 0.96769357] [0.9522449 0.75578375 0.21769357] [0.5477551 0.74421625 0.21769357] [0.5477551 0.75578375 0.28230643] [0.9522449 0.74421625 0.28230643]] cellpar = Cell([34.58189166391589, 2.4610438481756245, 36.48185982879382]) forces = [[ 0.02017576 0.00946535 -0.00118321] [-0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 0.00118321] [-0.02017576 -0.00946535 0.00118321] [ 0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 -0.00118321] [ 0.02017576 0.00946535 -0.00118321] [-0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 0.00118321] [-0.02017576 -0.00946535 0.00118321] [ 0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 -0.00118321] [ 0.02017576 0.00946535 -0.00118321] [-0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 0.00118321] [-0.02017576 -0.00946535 0.00118321] [ 0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 -0.00118321] [ 0.02017576 0.00946535 -0.00118321] [-0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 0.00118321] [-0.02017576 -0.00946535 0.00118321] [ 0.02017576 0.00946535 0.00118321] [ 0.02017576 -0.00946535 -0.00118321] [-0.02017576 0.00946535 -0.00118321] [-0.02062935 0.00487734 -0.00250676] [ 0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 0.00250676] [ 0.02062935 -0.00487734 0.00250676] [-0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 -0.00250676] [-0.02062935 0.00487734 -0.00250676] [ 0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 0.00250676] [ 0.02062935 -0.00487734 0.00250676] [-0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 -0.00250676] [-0.02062935 0.00487734 -0.00250676] [ 0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 0.00250676] [ 0.02062935 -0.00487734 0.00250676] [-0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 -0.00250676] [-0.02062935 0.00487734 -0.00250676] [ 0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 0.00250676] [ 0.02062935 -0.00487734 0.00250676] [-0.02062935 0.00487734 0.00250676] [-0.02062935 -0.00487734 -0.00250676] [ 0.02062935 0.00487734 -0.00250676] [ 0.0348213 0.02981969 0.00958594] [-0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 -0.00958594] [-0.0348213 -0.02981969 -0.00958594] [ 0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 0.00958594] [ 0.0348213 0.02981969 0.00958594] [-0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 -0.00958594] [-0.0348213 -0.02981969 -0.00958594] [ 0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 0.00958594] [ 0.0348213 0.02981969 0.00958594] [-0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 -0.00958594] [-0.0348213 -0.02981969 -0.00958594] [ 0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 0.00958594] [ 0.0348213 0.02981969 0.00958594] [-0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 -0.00958594] [-0.0348213 -0.02981969 -0.00958594] [ 0.0348213 0.02981969 -0.00958594] [ 0.0348213 -0.02981969 0.00958594] [-0.0348213 0.02981969 0.00958594] [ 0.00090606 -0.00325122 0.00334412] [-0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 -0.00334412] [-0.00090606 0.00325122 -0.00334412] [ 0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 0.00334412] [ 0.00090606 -0.00325122 0.00334412] [-0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 -0.00334412] [-0.00090606 0.00325122 -0.00334412] [ 0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 0.00334412] [ 0.00090606 -0.00325122 0.00334412] [-0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 -0.00334412] [-0.00090606 0.00325122 -0.00334412] [ 0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 0.00334412] [ 0.00090606 -0.00325122 0.00334412] [-0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 -0.00334412] [-0.00090606 0.00325122 -0.00334412] [ 0.00090606 -0.00325122 -0.00334412] [ 0.00090606 0.00325122 0.00334412] [-0.00090606 -0.00325122 0.00334412]] stress = [-0.00017468 0.00049088 -0.00096448 0. 0. 0. ] energy per atom = -2.4361819523163586 =============================================== ==== 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 12:56:31 -334.733662 2.577821 BFGS: 1 12:56:31 -344.089864 2.724768 BFGS: 2 12:56:32 -357.298747 3.981360 BFGS: 3 12:56:33 -353.832533 3.163396 BFGS: 4 12:56:35 -359.215957 2.283276 BFGS: 5 12:56:37 -360.916045 2.422736 BFGS: 6 12:56:38 -363.421102 3.249189 BFGS: 7 12:56:39 -363.557519 2.134157 BFGS: 8 12:56:39 -365.976385 1.492930 BFGS: 9 12:56:39 -367.110619 1.897365 BFGS: 10 12:56:40 -367.868030 1.149991 BFGS: 11 12:56:40 -368.709081 0.857545 BFGS: 12 12:56:41 -369.298033 1.379288 BFGS: 13 12:56:42 -369.526264 0.343168 BFGS: 14 12:56:42 -369.533280 0.590098 BFGS: 15 12:56:43 -369.603546 0.341031 BFGS: 16 12:56:43 -369.626117 0.289840 BFGS: 17 12:56:44 -369.738896 0.357442 BFGS: 18 12:56:45 -369.822253 0.330632 BFGS: 19 12:56:45 -369.859207 0.177929 BFGS: 20 12:56:46 -369.934148 0.232012 BFGS: 21 12:56:47 -369.973621 0.250981 BFGS: 22 12:56:47 -370.014521 0.212303 BFGS: 23 12:56:48 -370.076559 0.168789 BFGS: 24 12:56:48 -370.123528 0.135881 BFGS: 25 12:56:49 -370.136836 0.142366 BFGS: 26 12:56:49 -370.148043 0.160402 BFGS: 27 12:56:50 -370.156476 0.176828 BFGS: 28 12:56:50 -370.200119 0.154456 BFGS: 29 12:56:50 -370.170625 0.162015 BFGS: 30 12:56:51 -370.176737 0.172640 BFGS: 31 12:56:51 -370.185095 0.157623 BFGS: 32 12:56:52 -370.227241 0.146397 BFGS: 33 12:56:52 -370.200418 0.114517 BFGS: 34 12:56:53 -370.242453 0.091647 BFGS: 35 12:56:53 -370.239277 0.123101 BFGS: 36 12:56:54 -370.255524 0.129251 BFGS: 37 12:56:54 -370.265347 0.118782 BFGS: 38 12:56:54 -370.276133 0.100374 BFGS: 39 12:56:55 -370.288981 0.119341 BFGS: 40 12:56:56 -370.298180 0.138246 BFGS: 41 12:56:56 -370.306857 0.148465 BFGS: 42 12:56:57 -370.315147 0.155792 BFGS: 43 12:56:58 -370.323090 0.159326 BFGS: 44 12:56:59 -370.330691 0.160317 BFGS: 45 12:56:59 -370.337947 0.158957 BFGS: 46 12:56:59 -370.344853 0.155734 BFGS: 47 12:57:00 -370.351147 0.150895 BFGS: 48 12:57:01 -370.357367 0.146820 BFGS: 49 12:57:02 -370.363074 0.135132 BFGS: 50 12:57:02 -370.369210 0.117409 BFGS: 51 12:57:03 -370.374683 0.104429 BFGS: 52 12:57:03 -370.379619 0.090338 BFGS: 53 12:57:03 -370.384075 0.077721 BFGS: 54 12:57:03 -370.388172 0.064319 BFGS: 55 12:57:04 -370.392006 0.056238 BFGS: 56 12:57:05 -370.395249 0.054467 BFGS: 57 12:57:05 -370.397378 0.042855 BFGS: 58 12:57:05 -370.399022 0.037008 BFGS: 59 12:57:05 -370.401198 0.039704 BFGS: 60 12:57:06 -370.404467 0.036656 BFGS: 61 12:57:07 -370.404314 0.036562 BFGS: 62 12:57:07 -370.405052 0.041483 BFGS: 63 12:57:08 -370.405458 0.049213 BFGS: 64 12:57:09 -370.407118 0.078183 BFGS: 65 12:57:09 -370.409343 0.056250 BFGS: 66 12:57:10 -370.411026 0.050599 BFGS: 67 12:57:11 -370.413808 0.030395 BFGS: 68 12:57:11 -370.414582 0.039197 BFGS: 69 12:57:12 -370.415457 0.056120 BFGS: 70 12:57:12 -370.416040 0.051512 BFGS: 71 12:57:12 -370.417768 0.047378 BFGS: 72 12:57:13 -370.418220 0.039353 BFGS: 73 12:57:13 -370.418555 0.032126 BFGS: 74 12:57:14 -370.419266 0.038149 BFGS: 75 12:57:15 -370.420005 0.031249 BFGS: 76 12:57:15 -370.413073 0.058953 BFGS: 77 12:57:16 -370.418482 0.033151 BFGS: 78 12:57:16 -370.421193 0.037293 BFGS: 79 12:57:17 -370.422087 0.040377 BFGS: 80 12:57:18 -370.423415 0.042273 BFGS: 81 12:57:19 -370.425908 0.035530 BFGS: 82 12:57:20 -370.428596 0.027961 BFGS: 83 12:57:22 -370.430047 0.020818 BFGS: 84 12:57:22 -370.431158 0.026574 BFGS: 85 12:57:22 -370.432693 0.025504 BFGS: 86 12:57:23 -370.434198 0.022123 BFGS: 87 12:57:23 -370.435427 0.022629 BFGS: 88 12:57:23 -370.436619 0.023418 BFGS: 89 12:57:24 -370.437763 0.024822 BFGS: 90 12:57:24 -370.438522 0.026036 BFGS: 91 12:57:24 -370.439067 0.019548 BFGS: 92 12:57:24 -370.439049 0.028826 BFGS: 93 12:57:25 -370.439547 0.028493 BFGS: 94 12:57:25 -370.439767 0.026266 BFGS: 95 12:57:26 -370.440200 0.032851 BFGS: 96 12:57:26 -370.438522 0.048757 BFGS: 97 12:57:27 -370.440134 0.027702 BFGS: 98 12:57:28 -370.440106 0.024350 BFGS: 99 12:57:28 -370.439925 0.024524 BFGS: 100 12:57:28 -370.440036 0.028288 BFGS: 101 12:57:28 -370.440223 0.025523 BFGS: 102 12:57:29 -370.440354 0.025490 BFGS: 103 12:57:29 -370.440271 0.023079 BFGS: 104 12:57:30 -370.440504 0.024502 BFGS: 105 12:57:30 -370.440124 0.024462 BFGS: 106 12:57:31 -370.440420 0.024814 BFGS: 107 12:57:31 -370.441031 0.027587 BFGS: 108 12:57:31 -370.441228 0.025383 BFGS: 109 12:57:32 -370.440896 0.025018 BFGS: 110 12:57:32 -370.440441 0.023597 BFGS: 111 12:57:33 -370.440819 0.024557 BFGS: 112 12:57:34 -370.441098 0.027781 BFGS: 113 12:57:34 -370.441263 0.026265 BFGS: 114 12:57:34 -370.441267 0.025873 BFGS: 115 12:57:35 -370.441968 0.026324 BFGS: 116 12:57:35 -370.442531 0.025221 BFGS: 117 12:57:35 -370.443418 0.025259 BFGS: 118 12:57:36 -370.445184 0.024034 BFGS: 119 12:57:36 -370.446807 0.022425 BFGS: 120 12:57:37 -370.448203 0.021038 BFGS: 121 12:57:37 -370.449498 0.019851 BFGS: 122 12:57:37 -370.450559 0.022844 BFGS: 123 12:57:38 -370.451366 0.023821 BFGS: 124 12:57:38 -370.452132 0.024605 BFGS: 125 12:57:39 -370.452873 0.025276 BFGS: 126 12:57:40 -370.453596 0.025854 BFGS: 127 12:57:40 -370.454306 0.026369 BFGS: 128 12:57:40 -370.455004 0.026846 BFGS: 129 12:57:41 -370.455695 0.027297 BFGS: 130 12:57:42 -370.456378 0.027732 BFGS: 131 12:57:43 -370.456924 0.028097 BFGS: 132 12:57:43 -370.457593 0.029579 BFGS: 133 12:57:45 -370.458224 0.030058 BFGS: 134 12:57:46 -370.458835 0.030405 BFGS: 135 12:57:47 -370.459435 0.030749 BFGS: 136 12:57:49 -370.460027 0.031107 BFGS: 137 12:57:50 -370.460615 0.031484 BFGS: 138 12:57:51 -370.461199 0.031879 BFGS: 139 12:57:52 -370.461782 0.032295 BFGS: 140 12:57:52 -370.462363 0.032732 BFGS: 141 12:57:52 -370.462944 0.033193 BFGS: 142 12:57:53 -370.463526 0.033678 BFGS: 143 12:57:53 -370.464108 0.034191 BFGS: 144 12:57:54 -370.464692 0.034732 BFGS: 145 12:57:54 -370.464341 0.043187 BFGS: 146 12:57:55 -370.465874 0.036132 BFGS: 147 12:57:55 -370.465528 0.044673 BFGS: 148 12:57:56 -370.466123 0.045375 BFGS: 149 12:57:57 -370.466720 0.046047 BFGS: 150 12:57:57 -370.467319 0.046742 BFGS: 151 12:57:58 -370.467919 0.047456 BFGS: 152 12:57:58 -370.468521 0.048190 BFGS: 153 12:57:58 -370.469126 0.048946 BFGS: 154 12:57:58 -370.469733 0.049721 BFGS: 155 12:57:59 -370.470342 0.050516 BFGS: 156 12:58:00 -370.470954 0.051329 BFGS: 157 12:58:01 -370.471569 0.052158 BFGS: 158 12:58:01 -370.472187 0.053003 BFGS: 159 12:58:02 -370.472807 0.053861 BFGS: 160 12:58:02 -370.473431 0.054731 BFGS: 161 12:58:03 -370.474057 0.055612 BFGS: 162 12:58:04 -370.474687 0.056503 BFGS: 163 12:58:05 -370.475319 0.057401 BFGS: 164 12:58:06 -370.475958 0.057965 BFGS: 165 12:58:06 -370.477223 0.053926 BFGS: 166 12:58:06 -370.479597 0.040138 BFGS: 167 12:58:08 -370.480980 0.049354 BFGS: 168 12:58:08 -370.482211 0.050458 BFGS: 169 12:58:08 -370.483376 0.053279 BFGS: 170 12:58:09 -370.484582 0.055228 BFGS: 171 12:58:10 -370.485769 0.057310 BFGS: 172 12:58:10 -370.486941 0.059198 BFGS: 173 12:58:10 -370.488312 0.061079 BFGS: 174 12:58:11 -370.489294 0.063022 BFGS: 175 12:58:12 -370.490288 0.065466 BFGS: 176 12:58:12 -370.491314 0.070238 BFGS: 177 12:58:12 -370.472802 0.083417 BFGS: 178 12:58:13 -370.473704 0.068178 BFGS: 179 12:58:14 -370.474506 0.058875 BFGS: 180 12:58:15 -370.475326 0.053627 BFGS: 181 12:58:15 -370.476138 0.050608 BFGS: 182 12:58:16 -370.476967 0.050411 BFGS: 183 12:58:17 -370.477846 0.051077 BFGS: 184 12:58:18 -370.478765 0.053046 BFGS: 185 12:58:18 -370.479694 0.054602 BFGS: 186 12:58:19 -370.480663 0.061064 BFGS: 187 12:58:20 -370.481673 0.067735 BFGS: 188 12:58:21 -370.473115 0.078999 BFGS: 189 12:58:22 -370.473911 0.088881 BFGS: 190 12:58:23 -370.467809 0.092860 BFGS: 191 12:58:23 -370.490170 0.084555 BFGS: 192 12:58:24 -370.469571 0.055928 BFGS: 193 12:58:24 -370.471577 0.035663 BFGS: 194 12:58:26 -370.493495 0.031193 BFGS: 195 12:58:26 -370.474696 0.029180 BFGS: 196 12:58:27 -370.496568 0.033969 BFGS: 197 12:58:27 -370.477482 0.067341 BFGS: 198 12:58:29 -370.499457 0.071419 BFGS: 199 12:58:30 -370.480164 0.082954 BFGS: 200 12:58:31 -370.501599 0.024799 BFGS: 201 12:58:32 -370.501753 0.017899 BFGS: 202 12:58:32 -370.481785 0.031621 BFGS: 203 12:58:33 -370.481928 0.012078 BFGS: 204 12:58:33 -370.502589 0.018795 BFGS: 205 12:58:34 -370.482082 0.012343 BFGS: 206 12:58:35 -370.482089 0.008214 BFGS: 207 12:58:36 -370.482102 0.007717 BFGS: 208 12:58:36 -370.502030 0.015319 BFGS: 209 12:58:37 -370.502387 0.014081 BFGS: 210 12:58:37 -370.499637 0.027868 BFGS: 211 12:58:37 -370.499954 0.016406 BFGS: 212 12:58:38 -370.500283 0.006439 BFGS: 213 12:58:39 -370.500295 0.006285 BFGS: 214 12:58:39 -370.500129 0.008036 BFGS: 215 12:58:40 -370.500146 0.008165 BFGS: 216 12:58:40 -370.500394 0.007403 BFGS: 217 12:58:41 -370.500408 0.006460 BFGS: 218 12:58:41 -370.500427 0.007486 BFGS: 219 12:58:42 -370.500444 0.009188 BFGS: 220 12:58:43 -370.500272 0.015052 BFGS: 221 12:58:43 -370.500301 0.019137 BFGS: 222 12:58:44 -370.500521 0.010276 BFGS: 223 12:58:44 -370.500540 0.009361 BFGS: 224 12:58:44 -370.500333 0.016690 BFGS: 225 12:58:44 -370.500582 0.006915 BFGS: 226 12:58:45 -370.500380 0.009524 BFGS: 227 12:58:45 -370.500177 0.027767 BFGS: 228 12:58:45 -370.500650 0.009434 BFGS: 229 12:58:45 -370.500634 0.011599 BFGS: 230 12:58:46 -370.500669 0.008063 BFGS: 231 12:58:46 -370.500681 0.007340 BFGS: 232 12:58:46 -370.500392 0.014029 BFGS: 233 12:58:47 -370.500707 0.009342 BFGS: 234 12:58:47 -370.500692 0.010460 BFGS: 235 12:58:48 -370.500812 0.006326 BFGS: 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-370.503997 0.005425 BFGS: 2009 13:06:38 -370.504117 0.005054 BFGS: 2010 13:06:38 -370.502920 0.011431 BFGS: 2011 13:06:38 -370.504361 0.005465 BFGS: 2012 13:06:39 -370.502819 0.015979 BFGS: 2013 13:06:39 -370.504394 0.005504 BFGS: 2014 13:06:39 -370.502912 0.016001 BFGS: 2015 13:06:39 -370.504402 0.005487 BFGS: 2016 13:06:39 -370.504406 0.005478 BFGS: 2017 13:06:39 -370.501620 0.019171 BFGS: 2018 13:06:39 -370.502693 0.015798 BFGS: 2019 13:06:40 -370.504022 0.005407 BFGS: 2020 13:06:40 -370.504138 0.005215 BFGS: 2021 13:06:40 -370.502889 0.011166 BFGS: 2022 13:06:40 -370.504382 0.005483 BFGS: 2023 13:06:40 -370.502779 0.015867 BFGS: 2024 13:06:40 -370.502916 0.015961 BFGS: 2025 13:06:41 -370.503919 0.005428 BFGS: 2026 13:06:41 -370.504042 0.005182 BFGS: 2027 13:06:41 -370.502868 0.013443 BFGS: 2028 13:06:41 -370.504166 0.004944 BFGS: 2029 13:06:41 -370.504360 0.005390 BFGS: 2030 13:06:41 -370.501728 0.019451 BFGS: 2031 13:06:41 -370.502784 0.015901 BFGS: 2032 13:06:42 -370.503977 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0.005318 BFGS: 9844 13:49:30 -370.504411 0.003766 BFGS: 9845 13:49:30 -370.504410 0.005345 BFGS: 9846 13:49:31 -370.504411 0.005354 BFGS: 9847 13:49:31 -370.502833 0.016168 BFGS: 9848 13:49:32 -370.502903 0.015964 BFGS: 9849 13:49:32 -370.504356 0.006105 BFGS: 9850 13:49:33 -370.504403 0.005272 BFGS: 9851 13:49:33 -370.502847 0.016112 BFGS: 9852 13:49:33 -370.502910 0.015945 BFGS: 9853 13:49:34 -370.504347 0.006261 BFGS: 9854 13:49:34 -370.504399 0.005232 BFGS: 9855 13:49:34 -370.502854 0.016089 BFGS: 9856 13:49:34 -370.504402 0.003849 BFGS: 9857 13:49:35 -370.504394 0.005308 BFGS: 9858 13:49:35 -370.504410 0.003779 BFGS: 9859 13:49:35 -370.504408 0.005318 BFGS: 9860 13:49:36 -370.504411 0.003766 BFGS: 9861 13:49:36 -370.504410 0.005345 BFGS: 9862 13:49:37 -370.504411 0.005354 BFGS: 9863 13:49:37 -370.502832 0.016167 BFGS: 9864 13:49:37 -370.502903 0.015964 BFGS: 9865 13:49:37 -370.504356 0.006105 BFGS: 9866 13:49:37 -370.504403 0.005272 BFGS: 9867 13:49:37 -370.502847 0.016112 BFGS: 9868 13:49:38 -370.502910 0.015945 BFGS: 9869 13:49:38 -370.504347 0.006261 BFGS: 9870 13:49:38 -370.504399 0.005232 BFGS: 9871 13:49:39 -370.502853 0.016089 BFGS: 9872 13:49:39 -370.502913 0.015943 BFGS: 9873 13:49:39 -370.504343 0.006337 BFGS: 9874 13:49:39 -370.504397 0.005249 BFGS: 9875 13:49:39 -370.502857 0.016079 BFGS: 9876 13:49:40 -370.504403 0.003838 BFGS: 9877 13:49:40 -370.504393 0.005321 BFGS: 9878 13:49:40 -370.504410 0.003772 BFGS: 9879 13:49:41 -370.504407 0.005311 BFGS: 9880 13:49:41 -370.504411 0.005349 BFGS: 9881 13:49:42 -370.502832 0.016134 BFGS: 9882 13:49:42 -370.502903 0.015953 BFGS: 9883 13:49:43 -370.504355 0.006097 BFGS: 9884 13:49:43 -370.504403 0.005272 BFGS: 9885 13:49:43 -370.502847 0.016088 BFGS: 9886 13:49:43 -370.502910 0.015942 BFGS: 9887 13:49:43 -370.504347 0.006253 BFGS: 9888 13:49:44 -370.504399 0.005233 BFGS: 9889 13:49:45 -370.502853 0.016070 BFGS: 9890 13:49:45 -370.504402 0.003842 BFGS: 9891 13:49:45 -370.504394 0.005305 BFGS: 9892 13:49:45 -370.504410 0.003776 BFGS: 9893 13:49:46 -370.504408 0.005318 BFGS: 9894 13:49:46 -370.504411 0.003765 BFGS: 9895 13:49:46 -370.504410 0.005344 BFGS: 9896 13:49:46 -370.504411 0.005353 BFGS: 9897 13:49:47 -370.502832 0.016153 BFGS: 9898 13:49:47 -370.502903 0.015960 BFGS: 9899 13:49:47 -370.504355 0.006100 BFGS: 9900 13:49:47 -370.504403 0.005273 BFGS: 9901 13:49:47 -370.502846 0.016100 BFGS: 9902 13:49:47 -370.502910 0.015944 BFGS: 9903 13:49:48 -370.504346 0.006258 BFGS: 9904 13:49:49 -370.504399 0.005233 BFGS: 9905 13:49:49 -370.502853 0.016079 BFGS: 9906 13:49:50 -370.504402 0.003845 BFGS: 9907 13:49:50 -370.504394 0.005305 BFGS: 9908 13:49:50 -370.504410 0.003778 BFGS: 9909 13:49:50 -370.504408 0.005319 BFGS: 9910 13:49:50 -370.504411 0.003766 BFGS: 9911 13:49:50 -370.504410 0.005345 BFGS: 9912 13:49:50 -370.504411 0.005354 BFGS: 9913 13:49:51 -370.502831 0.016159 BFGS: 9914 13:49:51 -370.502902 0.015962 BFGS: 9915 13:49:51 -370.504355 0.006102 BFGS: 9916 13:49:52 -370.504403 0.005273 BFGS: 9917 13:49:53 -370.502846 0.016104 BFGS: 9918 13:49:53 -370.502910 0.015944 BFGS: 9919 13:49:53 -370.504346 0.006260 BFGS: 9920 13:49:53 -370.504399 0.005232 BFGS: 9921 13:49:54 -370.502853 0.016082 BFGS: 9922 13:49:54 -370.504402 0.003847 BFGS: 9923 13:49:55 -370.504394 0.005305 BFGS: 9924 13:49:55 -370.504410 0.003779 BFGS: 9925 13:49:56 -370.504408 0.005319 BFGS: 9926 13:49:56 -370.504411 0.003767 BFGS: 9927 13:49:56 -370.504410 0.005346 BFGS: 9928 13:49:56 -370.504411 0.005355 BFGS: 9929 13:49:56 -370.502831 0.016161 BFGS: 9930 13:49:57 -370.502902 0.015963 BFGS: 9931 13:49:57 -370.504355 0.006103 BFGS: 9932 13:49:57 -370.504403 0.005272 BFGS: 9933 13:49:57 -370.502846 0.016106 BFGS: 9934 13:49:57 -370.502910 0.015945 BFGS: 9935 13:49:57 -370.504346 0.006262 BFGS: 9936 13:49:57 -370.504399 0.005232 BFGS: 9937 13:49:58 -370.502853 0.016084 BFGS: 9938 13:49:58 -370.504402 0.003848 BFGS: 9939 13:49:58 -370.504394 0.005305 BFGS: 9940 13:49:58 -370.504410 0.003779 BFGS: 9941 13:49:58 -370.504408 0.005319 BFGS: 9942 13:49:58 -370.504411 0.003767 BFGS: 9943 13:49:58 -370.504410 0.005346 BFGS: 9944 13:49:58 -370.504411 0.005355 BFGS: 9945 13:49:58 -370.502831 0.016162 BFGS: 9946 13:49:59 -370.502902 0.015963 BFGS: 9947 13:49:59 -370.504355 0.006104 BFGS: 9948 13:49:59 -370.504403 0.005272 BFGS: 9949 13:50:00 -370.502845 0.016106 BFGS: 9950 13:50:01 -370.502910 0.015945 BFGS: 9951 13:50:01 -370.504346 0.006263 BFGS: 9952 13:50:02 -370.504399 0.005231 BFGS: 9953 13:50:03 -370.502852 0.016084 BFGS: 9954 13:50:03 -370.504402 0.003848 BFGS: 9955 13:50:03 -370.504394 0.005304 BFGS: 9956 13:50:03 -370.504410 0.003779 BFGS: 9957 13:50:04 -370.504408 0.005320 BFGS: 9958 13:50:04 -370.504411 0.003767 BFGS: 9959 13:50:04 -370.504410 0.005346 BFGS: 9960 13:50:05 -370.504411 0.005355 BFGS: 9961 13:50:06 -370.502830 0.016162 BFGS: 9962 13:50:07 -370.502902 0.015963 BFGS: 9963 13:50:07 -370.504355 0.006104 BFGS: 9964 13:50:08 -370.504403 0.005272 BFGS: 9965 13:50:08 -370.502845 0.016106 BFGS: 9966 13:50:08 -370.502909 0.015945 BFGS: 9967 13:50:08 -370.504346 0.006264 BFGS: 9968 13:50:09 -370.504398 0.005230 BFGS: 9969 13:50:09 -370.502852 0.016084 BFGS: 9970 13:50:10 -370.504402 0.003848 BFGS: 9971 13:50:11 -370.504394 0.005304 BFGS: 9972 13:50:11 -370.504410 0.003779 BFGS: 9973 13:50:11 -370.504408 0.005320 BFGS: 9974 13:50:11 -370.504411 0.003767 BFGS: 9975 13:50:11 -370.504410 0.005346 BFGS: 9976 13:50:12 -370.504411 0.005355 BFGS: 9977 13:50:12 -370.502830 0.016162 BFGS: 9978 13:50:13 -370.502902 0.015963 BFGS: 9979 13:50:13 -370.504354 0.006104 BFGS: 9980 13:50:14 -370.504403 0.005272 BFGS: 9981 13:50:14 -370.502845 0.016106 BFGS: 9982 13:50:15 -370.502909 0.015945 BFGS: 9983 13:50:15 -370.504345 0.006265 BFGS: 9984 13:50:15 -370.504398 0.005230 BFGS: 9985 13:50:16 -370.502852 0.016084 BFGS: 9986 13:50:16 -370.504402 0.003848 BFGS: 9987 13:50:16 -370.504394 0.005303 BFGS: 9988 13:50:16 -370.504410 0.003780 BFGS: 9989 13:50:16 -370.504408 0.005320 BFGS: 9990 13:50:17 -370.504411 0.003767 BFGS: 9991 13:50:17 -370.504410 0.005346 BFGS: 9992 13:50:18 -370.504411 0.005355 BFGS: 9993 13:50:18 -370.502830 0.016162 BFGS: 9994 13:50:18 -370.502902 0.015963 BFGS: 9995 13:50:18 -370.504354 0.006105 BFGS: 9996 13:50:18 -370.504403 0.005271 BFGS: 9997 13:50:19 -370.502845 0.016106 BFGS: 9998 13:50:19 -370.502909 0.015945 BFGS: 9999 13:50:19 -370.504345 0.006266 BFGS: 10000 13:50:19 -370.504398 0.005229 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 13:50:27 -335.365338 2.574828 BFGS: 1 13:50:27 -346.033424 2.746030 BFGS: 2 13:50:28 -361.413396 2.685012 BFGS: 3 13:50:28 -353.283252 4.501227 BFGS: 4 13:50:29 -362.913490 2.822547 BFGS: 5 13:50:31 -360.317683 3.031917 BFGS: 6 13:50:33 -365.608543 2.679632 BFGS: 7 13:50:34 -358.922473 4.417168 BFGS: 8 13:50:36 -367.617922 2.804156 BFGS: 9 13:50:36 -363.254766 2.793804 BFGS: 10 13:50:38 -366.557282 2.500775 BFGS: 11 13:50:39 -360.742186 4.192265 BFGS: 12 13:50:39 -368.582601 2.189255 BFGS: 13 13:50:40 -365.728835 2.879399 BFGS: 14 13:50:40 -368.693057 2.316142 BFGS: 15 13:50:40 -359.839998 4.065852 BFGS: 16 13:50:41 -367.810228 3.791777 BFGS: 17 13:50:43 -362.917491 2.997113 BFGS: 18 13:50:44 -367.134792 2.713841 BFGS: 19 13:50:45 -363.047423 3.989444 BFGS: 20 13:50:46 -369.544875 1.522642 BFGS: 21 13:50:47 -368.252172 2.936145 BFGS: 22 13:50:49 -369.717351 0.816756 BFGS: 23 13:50:50 -369.727465 1.170111 BFGS: 24 13:50:51 -369.843844 0.231894 BFGS: 25 13:50:52 -369.876338 0.114924 BFGS: 26 13:50:52 -369.928618 0.184164 BFGS: 27 13:50:52 -369.936528 0.151090 BFGS: 28 13:50:53 -369.965502 0.121611 BFGS: 29 13:50:55 -369.961980 0.206427 BFGS: 30 13:50:55 -369.975615 0.303165 BFGS: 31 13:50:56 -369.985132 0.355293 BFGS: 32 13:50:57 -370.017782 0.369494 BFGS: 33 13:50:58 -370.068740 0.347499 BFGS: 34 13:50:59 -370.101449 0.306297 BFGS: 35 13:51:01 -370.132407 0.263110 BFGS: 36 13:51:02 -370.158942 0.217089 BFGS: 37 13:51:05 -370.178985 0.177368 BFGS: 38 13:51:06 -370.189498 0.155531 BFGS: 39 13:51:07 -370.198766 0.088647 BFGS: 40 13:51:07 -370.203231 0.073498 BFGS: 41 13:51:09 -370.207134 0.067629 BFGS: 42 13:51:10 -370.212874 0.107163 BFGS: 43 13:51:11 -370.221286 0.155607 BFGS: 44 13:51:12 -370.229677 0.166183 BFGS: 45 13:51:14 -370.235010 0.078532 BFGS: 46 13:51:15 -370.240306 0.098820 BFGS: 47 13:51:16 -370.244187 0.140211 BFGS: 48 13:51:16 -370.256060 0.208330 BFGS: 49 13:51:17 -370.267700 0.230292 BFGS: 50 13:51:18 -370.279218 0.234221 BFGS: 51 13:51:20 -370.291372 0.220260 BFGS: 52 13:51:22 -370.297364 0.209555 BFGS: 53 13:51:22 -370.318811 0.108419 BFGS: 54 13:51:25 -370.324157 0.107458 BFGS: 55 13:51:26 -370.330715 0.140053 BFGS: 56 13:51:27 -370.335601 0.149765 BFGS: 57 13:51:27 -370.340493 0.131963 BFGS: 58 13:51:27 -370.351898 0.090498 BFGS: 59 13:51:28 -370.357196 0.085324 BFGS: 60 13:51:29 -370.360080 0.075327 BFGS: 61 13:51:31 -370.363005 0.067484 BFGS: 62 13:51:31 -370.366445 0.104020 BFGS: 63 13:51:32 -370.368773 0.079406 BFGS: 64 13:51:33 -370.371286 0.091705 BFGS: 65 13:51:33 -370.372506 0.091889 BFGS: 66 13:51:33 -370.379296 0.090612 BFGS: 67 13:51:34 -370.382033 0.139584 BFGS: 68 13:51:34 -370.387057 0.154760 BFGS: 69 13:51:35 -370.392327 0.155408 BFGS: 70 13:51:35 -370.397330 0.149945 BFGS: 71 13:51:35 -370.403742 0.134260 BFGS: 72 13:51:35 -370.409534 0.117484 BFGS: 73 13:51:37 -370.414968 0.102783 BFGS: 74 13:51:38 -370.420168 0.088587 BFGS: 75 13:51:39 -370.425106 0.074991 BFGS: 76 13:51:39 -370.429857 0.067186 BFGS: 77 13:51:40 -370.434455 0.060569 BFGS: 78 13:51:40 -370.438913 0.054962 BFGS: 79 13:51:40 -370.443185 0.050139 BFGS: 80 13:51:41 -370.457937 0.046180 BFGS: 81 13:51:42 -370.433669 0.041982 BFGS: 82 13:51:42 -370.435116 0.028179 BFGS: 83 13:51:42 -370.436111 0.012785 BFGS: 84 13:51:42 -370.436742 0.017939 BFGS: 85 13:51:43 -370.437426 0.018039 BFGS: 86 13:51:43 -370.437637 0.016987 BFGS: 87 13:51:44 -370.437772 0.011521 BFGS: 88 13:51:44 -370.437968 0.008417 BFGS: 89 13:51:45 -370.438046 0.009709 BFGS: 90 13:51:45 -370.465271 0.021421 BFGS: 91 13:51:46 -370.465577 0.014641 BFGS: 92 13:51:46 -370.437837 0.016397 BFGS: 93 13:51:47 -370.438092 0.008989 BFGS: 94 13:51:47 -370.438270 0.004535 BFGS: 95 13:51:48 -370.465553 0.016906 BFGS: 96 13:51:49 -370.437842 0.020408 BFGS: 97 13:51:49 -370.437969 0.046677 BFGS: 98 13:51:49 -370.438315 0.010975 BFGS: 99 13:51:49 -370.438364 0.006887 BFGS: 100 13:51:50 -370.438402 0.005880 BFGS: 101 13:51:50 -370.438128 0.019718 BFGS: 102 13:51:50 -370.438706 0.006787 BFGS: 103 13:51:51 -370.438979 0.007110 BFGS: 104 13:51:51 -370.441033 0.017467 BFGS: 105 13:51:52 -370.457523 0.077063 BFGS: 106 13:51:52 -370.458532 0.035551 BFGS: 107 13:51:53 -370.460279 0.055078 BFGS: 108 13:51:53 -370.461340 0.065564 BFGS: 109 13:51:53 -370.462705 0.035159 BFGS: 110 13:51:53 -370.463176 0.017528 BFGS: 111 13:51:54 -370.463550 0.014223 BFGS: 112 13:51:54 -370.463751 0.015612 BFGS: 113 13:51:55 -370.463884 0.013888 BFGS: 114 13:51:56 -370.463952 0.011395 BFGS: 115 13:51:56 -370.464024 0.008473 BFGS: 116 13:51:56 -370.464136 0.013090 BFGS: 117 13:51:57 -370.464355 0.018121 BFGS: 118 13:51:58 -370.463450 0.055729 BFGS: 119 13:51:58 -370.464607 0.023006 BFGS: 120 13:51:59 -370.464816 0.018634 BFGS: 121 13:51:59 -370.460457 0.034779 BFGS: 122 13:52:00 -370.465503 0.018514 BFGS: 123 13:52:01 -370.465301 0.027066 BFGS: 124 13:52:01 -370.465865 0.012964 BFGS: 125 13:52:02 -370.466004 0.014475 BFGS: 126 13:52:03 -370.464397 0.022528 BFGS: 127 13:52:03 -370.465190 0.025441 BFGS: 128 13:52:03 -370.465102 0.017209 BFGS: 129 13:52:03 -370.465693 0.011740 BFGS: 130 13:52:03 -370.464595 0.021872 BFGS: 131 13:52:03 -370.466107 0.009815 BFGS: 132 13:52:04 -370.465214 0.024303 BFGS: 133 13:52:04 -370.465509 0.024560 BFGS: 134 13:52:05 -370.465522 0.015721 BFGS: 135 13:52:05 -370.465869 0.013008 BFGS: 136 13:52:05 -370.462716 0.029020 BFGS: 137 13:52:06 -370.465167 0.027336 BFGS: 138 13:52:06 -370.464216 0.012683 BFGS: 139 13:52:07 -370.465358 0.012682 BFGS: 140 13:52:07 -370.462962 0.029862 BFGS: 141 13:52:08 -370.465949 0.010041 BFGS: 142 13:52:08 -370.465507 0.024295 BFGS: 143 13:52:08 -370.466076 0.009550 BFGS: 144 13:52:08 -370.466145 0.009471 BFGS: 145 13:52:09 -370.461623 0.027588 BFGS: 146 13:52:09 -370.464759 0.024159 BFGS: 147 13:52:10 -370.464641 0.007945 BFGS: 148 13:52:10 -370.465661 0.010029 BFGS: 149 13:52:10 -370.462540 0.026727 BFGS: 150 13:52:11 -370.465379 0.026473 BFGS: 151 13:52:11 -370.464209 0.009509 BFGS: 152 13:52:11 -370.465345 0.009544 BFGS: 153 13:52:12 -370.463091 0.027295 BFGS: 154 13:52:12 -370.466194 0.013497 BFGS: 155 13:52:12 -370.465263 0.024606 BFGS: 156 13:52:12 -370.465509 0.027854 BFGS: 157 13:52:13 -370.463890 0.010474 BFGS: 158 13:52:13 -370.465068 0.009328 BFGS: 159 13:52:13 -370.463526 0.027837 BFGS: 160 13:52:13 -370.465976 0.010330 BFGS: 161 13:52:14 -370.465440 0.027813 BFGS: 162 13:52:14 -370.466237 0.010163 BFGS: 163 13:52:14 -370.465791 0.024933 BFGS: 164 13:52:16 -370.466334 0.010057 BFGS: 165 13:52:16 -370.466370 0.013994 BFGS: 166 13:52:17 -370.465672 0.025329 BFGS: 167 13:52:17 -370.465845 0.022794 BFGS: 168 13:52:18 -370.466372 0.010331 BFGS: 169 13:52:18 -370.466464 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9998 14:45:33 -370.493261 0.000010 BFGS: 9999 14:45:34 -370.493261 0.000010 BFGS: 10000 14:45:34 -370.493261 0.000010 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 14:45:41 63.575054 6.209539 BFGS: 1 14:45:42 62.937929 6.196521 BFGS: 2 14:45:42 62.303821 6.183485 BFGS: 3 14:45:43 61.671802 6.170447 BFGS: 4 14:45:43 61.041474 6.156604 BFGS: 5 14:45:44 60.412533 6.143599 BFGS: 6 14:45:45 59.784863 6.130611 BFGS: 7 14:45:45 59.158371 6.117643 BFGS: 8 14:45:46 58.532995 6.104696 BFGS: 9 14:45:47 57.908695 6.091774 BFGS: 10 14:45:47 57.285441 6.078875 BFGS: 11 14:45:48 56.663212 6.066003 BFGS: 12 14:45:48 56.041993 6.053156 BFGS: 13 14:45:49 55.421771 6.040336 BFGS: 14 14:45:49 54.802536 6.027545 BFGS: 15 14:45:50 54.184282 6.014779 BFGS: 16 14:45:50 53.567002 6.002043 BFGS: 17 14:45:51 52.950691 5.989334 BFGS: 18 14:45:51 52.335344 5.976653 BFGS: 19 14:45:51 51.720959 5.964000 BFGS: 20 14:45:52 51.107532 5.951375 BFGS: 21 14:45:52 50.495060 5.938778 BFGS: 22 14:45:53 49.883540 5.926209 BFGS: 23 14:45:53 49.272971 5.913668 BFGS: 24 14:45:53 48.663351 5.901155 BFGS: 25 14:45:54 48.054677 5.888671 BFGS: 26 14:45:54 47.446947 5.876214 BFGS: 27 14:45:54 46.840161 5.863785 BFGS: 28 14:45:55 46.234316 5.851383 BFGS: 29 14:45:56 45.629411 5.839009 BFGS: 30 14:45:57 45.025445 5.826664 BFGS: 31 14:45:57 44.422416 5.814345 BFGS: 32 14:45:58 43.820322 5.802054 BFGS: 33 14:45:59 43.219163 5.789791 BFGS: 34 14:46:00 42.618937 5.777554 BFGS: 35 14:46:00 42.019642 5.765346 BFGS: 36 14:46:00 41.421278 5.753164 BFGS: 37 14:46:01 40.823842 5.741010 BFGS: 38 14:46:01 40.227334 5.728883 BFGS: 39 14:46:02 39.631752 5.716782 BFGS: 40 14:46:02 39.037095 5.704709 BFGS: 41 14:46:03 38.443360 5.692663 BFGS: 42 14:46:04 37.850547 5.680643 BFGS: 43 14:46:04 37.258654 5.668651 BFGS: 44 14:46:05 36.667679 5.656685 BFGS: 45 14:46:05 36.077620 5.644746 BFGS: 46 14:46:07 35.488476 5.632834 BFGS: 47 14:46:07 34.900244 5.620948 BFGS: 48 14:46:07 34.312923 5.609089 BFGS: 49 14:46:08 33.726510 5.597257 BFGS: 50 14:46:08 33.141005 5.585450 BFGS: 51 14:46:08 32.556708 5.565944 BFGS: 52 14:46:09 31.972723 5.554291 BFGS: 53 14:46:10 31.389646 5.542665 BFGS: 54 14:46:11 30.807473 5.531063 BFGS: 55 14:46:11 30.226204 5.519487 BFGS: 56 14:46:12 29.645836 5.507936 BFGS: 57 14:46:12 29.066366 5.496411 BFGS: 58 14:46:12 28.487795 5.484910 BFGS: 59 14:46:13 27.910120 5.473434 BFGS: 60 14:46:14 27.333341 5.461984 BFGS: 61 14:46:14 26.757460 5.450559 BFGS: 62 14:46:14 26.182479 5.439158 BFGS: 63 14:46:15 25.608405 5.427783 BFGS: 64 14:46:16 25.035245 5.416432 BFGS: 65 14:46:16 24.463012 5.405107 BFGS: 66 14:46:17 23.891721 5.393805 BFGS: 67 14:46:17 23.321383 5.382529 BFGS: 68 14:46:18 22.751994 5.371276 BFGS: 69 14:46:18 22.183537 5.360048 BFGS: 70 14:46:19 21.615987 5.348845 BFGS: 71 14:46:19 21.049330 5.337666 BFGS: 72 14:46:19 20.483557 5.326512 BFGS: 73 14:46:20 19.918665 5.315382 BFGS: 74 14:46:21 19.354649 5.304276 BFGS: 75 14:46:21 18.791508 5.293194 BFGS: 76 14:46:21 18.229240 5.282136 BFGS: 77 14:46:22 17.667844 5.271102 BFGS: 78 14:46:23 17.107317 5.260092 BFGS: 79 14:46:24 16.547658 5.249107 BFGS: 80 14:46:24 15.988865 5.238144 BFGS: 81 14:46:24 15.430936 5.227207 BFGS: 82 14:46:25 14.873870 5.216292 BFGS: 83 14:46:25 14.317665 5.205401 BFGS: 84 14:46:26 13.762319 5.194534 BFGS: 85 14:46:27 13.207830 5.183691 BFGS: 86 14:46:28 12.654198 5.172871 BFGS: 87 14:46:28 12.101419 5.162076 BFGS: 88 14:46:29 11.549493 5.151304 BFGS: 89 14:46:29 10.998418 5.140556 BFGS: 90 14:46:30 10.448193 5.129831 BFGS: 91 14:46:30 9.898815 5.119130 BFGS: 92 14:46:31 9.350284 5.108452 BFGS: 93 14:46:31 8.802598 5.097798 BFGS: 94 14:46:32 8.255754 5.087168 BFGS: 95 14:46:32 7.709753 5.076561 BFGS: 96 14:46:33 7.164593 5.065977 BFGS: 97 14:46:33 6.620271 5.055417 BFGS: 98 14:46:34 6.076787 5.044880 BFGS: 99 14:46:34 5.534140 5.034366 BFGS: 100 14:46:35 4.992328 5.023876 BFGS: 101 14:46:35 4.451350 5.013409 BFGS: 102 14:46:36 3.911204 5.002965 BFGS: 103 14:46:36 3.371890 4.992545 BFGS: 104 14:46:37 2.833406 4.982147 BFGS: 105 14:46:37 2.295774 4.970824 BFGS: 106 14:46:38 1.759047 4.960475 BFGS: 107 14:46:38 1.223147 4.950151 BFGS: 108 14:46:39 0.688074 4.939851 BFGS: 109 14:46:39 0.153825 4.929573 BFGS: 110 14:46:40 -0.379601 4.919320 BFGS: 111 14:46:40 -0.912207 4.909090 BFGS: 112 14:46:41 -1.443992 4.898883 BFGS: 113 14:46:42 -1.974958 4.888700 BFGS: 114 14:46:42 -2.505107 4.878539 BFGS: 115 14:46:43 -3.034440 4.868402 BFGS: 116 14:46:44 -3.562957 4.858287 BFGS: 117 14:46:44 -4.090660 4.848196 BFGS: 118 14:46:45 -4.617550 4.838127 BFGS: 119 14:46:46 -5.143628 4.828081 BFGS: 120 14:46:46 -5.668896 4.818058 BFGS: 121 14:46:47 -6.193356 4.808058 BFGS: 122 14:46:47 -6.717007 4.798081 BFGS: 123 14:46:47 -7.239853 4.788127 BFGS: 124 14:46:48 -7.761894 4.778195 BFGS: 125 14:46:49 -8.283132 4.768287 BFGS: 126 14:46:49 -8.803570 4.758401 BFGS: 127 14:46:50 -9.323208 4.748539 BFGS: 128 14:46:50 -9.842048 4.738699 BFGS: 129 14:46:51 -10.360092 4.728882 BFGS: 130 14:46:51 -10.877343 4.719088 BFGS: 131 14:46:51 -11.393802 4.709317 BFGS: 132 14:46:52 -11.909470 4.699568 BFGS: 133 14:46:53 -12.424350 4.689843 BFGS: 134 14:46:53 -12.938443 4.680140 BFGS: 135 14:46:54 -13.451752 4.670462 BFGS: 136 14:46:55 -13.964277 4.660804 BFGS: 137 14:46:55 -14.476015 4.650837 BFGS: 138 14:46:56 -14.986910 4.641227 BFGS: 139 14:46:56 -15.497027 4.631641 BFGS: 140 14:46:57 -16.006370 4.622077 BFGS: 141 14:46:57 -16.514939 4.612536 BFGS: 142 14:46:58 -17.022736 4.603018 BFGS: 143 14:46:58 -17.529762 4.593522 BFGS: 144 14:46:58 -18.036020 4.584048 BFGS: 145 14:46:59 -18.541510 4.574598 BFGS: 146 14:47:00 -19.046230 4.564404 BFGS: 147 14:47:00 -19.550059 4.555005 BFGS: 148 14:47:01 -20.053130 4.545629 BFGS: 149 14:47:01 -20.555443 4.536275 BFGS: 150 14:47:01 -21.056999 4.526944 BFGS: 151 14:47:02 -21.557798 4.517634 BFGS: 152 14:47:03 -22.057842 4.508347 BFGS: 153 14:47:04 -22.557132 4.499082 BFGS: 154 14:47:04 -23.055667 4.489839 BFGS: 155 14:47:05 -23.553450 4.480617 BFGS: 156 14:47:06 -24.050480 4.471418 BFGS: 157 14:47:06 -24.546759 4.462239 BFGS: 158 14:47:06 -25.042287 4.453083 BFGS: 159 14:47:07 -25.537064 4.443948 BFGS: 160 14:47:07 -26.031086 4.434834 BFGS: 161 14:47:08 -26.523243 4.425723 BFGS: 162 14:47:08 -27.015455 4.416654 BFGS: 163 14:47:09 -27.506673 4.407605 BFGS: 164 14:47:09 -27.997217 4.398579 BFGS: 165 14:47:09 -28.486950 4.389574 BFGS: 166 14:47:11 -28.975950 4.380590 BFGS: 167 14:47:11 -29.464185 4.371627 BFGS: 168 14:47:12 -29.951687 4.362685 BFGS: 169 14:47:13 -30.438433 4.353765 BFGS: 170 14:47:14 -30.924458 4.344867 BFGS: 171 14:47:14 -31.409674 4.335989 BFGS: 172 14:47:14 -31.894084 4.327132 BFGS: 173 14:47:17 -32.377604 4.317458 BFGS: 174 14:47:18 -32.860481 4.308661 BFGS: 175 14:47:18 -33.342504 4.299884 BFGS: 176 14:47:19 -33.823656 4.291123 BFGS: 177 14:47:19 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9741 15:51:13 -283.756387 0.158688 BFGS: 9742 15:51:13 -283.849958 0.155473 BFGS: 9743 15:51:15 -283.852477 0.158525 BFGS: 9744 15:51:15 -283.742600 0.150531 BFGS: 9745 15:51:16 -283.759800 0.159342 BFGS: 9746 15:51:16 -283.858145 0.142755 BFGS: 9747 15:51:16 -283.862171 0.152596 BFGS: 9748 15:51:17 -283.751864 0.157376 BFGS: 9749 15:51:17 -283.851980 0.157971 BFGS: 9750 15:51:18 -283.761758 0.159132 BFGS: 9751 15:51:18 -283.764408 0.158250 BFGS: 9752 15:51:18 -283.855231 0.133805 BFGS: 9753 15:51:19 -283.859972 0.147718 BFGS: 9754 15:51:19 -283.756284 0.159042 BFGS: 9755 15:51:20 -283.850027 0.155614 BFGS: 9756 15:51:20 -283.764936 0.158111 BFGS: 9757 15:51:21 -283.850997 0.157044 BFGS: 9758 15:51:21 -283.851587 0.157788 BFGS: 9759 15:51:21 -283.745250 0.153768 BFGS: 9760 15:51:23 -283.761339 0.159407 BFGS: 9761 15:51:24 -283.857387 0.140467 BFGS: 9762 15:51:25 -283.861535 0.151286 BFGS: 9763 15:51:26 -283.753449 0.158572 BFGS: 9764 15:51:26 -283.851371 0.157388 BFGS: 9765 15:51:26 -283.762819 0.159000 BFGS: 9766 15:51:27 -283.852270 0.158413 BFGS: 9767 15:51:27 -283.764459 0.158339 BFGS: 9768 15:51:27 -283.852481 0.158632 BFGS: 9769 15:51:28 -283.764821 0.158157 BFGS: 9770 15:51:28 -283.764956 0.158089 BFGS: 9771 15:51:29 -283.854419 0.132796 BFGS: 9772 15:51:29 -283.859552 0.146589 BFGS: 9773 15:51:29 -283.756373 0.158629 BFGS: 9774 15:51:30 -283.849787 0.155159 BFGS: 9775 15:51:30 -283.852360 0.158432 BFGS: 9776 15:51:30 -283.742343 0.150231 BFGS: 9777 15:51:31 -283.759912 0.159445 BFGS: 9778 15:51:32 -283.857849 0.141569 BFGS: 9779 15:51:33 -283.862012 0.152134 BFGS: 9780 15:51:34 -283.751782 0.157443 BFGS: 9781 15:51:34 -283.851888 0.157884 BFGS: 9782 15:51:35 -283.761855 0.159209 BFGS: 9783 15:51:35 -283.764541 0.158236 BFGS: 9784 15:51:35 -283.854936 0.132277 BFGS: 9785 15:51:35 -283.859832 0.147064 BFGS: 9786 15:51:36 -283.756228 0.159196 BFGS: 9787 15:51:36 -283.849958 0.155409 BFGS: 9788 15:51:36 -283.852495 0.158692 BFGS: 9789 15:51:37 -283.742260 0.151213 BFGS: 9790 15:51:37 -283.759717 0.159730 BFGS: 9791 15:51:37 -283.858060 0.141987 BFGS: 9792 15:51:37 -283.862145 0.152359 BFGS: 9793 15:51:37 -283.751665 0.157978 BFGS: 9794 15:51:37 -283.851986 0.158083 BFGS: 9795 15:51:37 -283.761711 0.159438 BFGS: 9796 15:51:38 -283.764391 0.158431 BFGS: 9797 15:51:38 -283.855096 0.132638 BFGS: 9798 15:51:39 -283.859927 0.147244 BFGS: 9799 15:51:39 -283.756133 0.159543 BFGS: 9800 15:51:40 -283.850024 0.155562 BFGS: 9801 15:51:40 -283.764912 0.158280 BFGS: 9802 15:51:41 -283.851000 0.157078 BFGS: 9803 15:51:41 -283.851594 0.157874 BFGS: 9804 15:51:42 -283.744963 0.154416 BFGS: 9805 15:51:42 -283.761281 0.159726 BFGS: 9806 15:51:42 -283.857293 0.139639 BFGS: 9807 15:51:42 -283.861504 0.150998 BFGS: 9808 15:51:43 -283.753277 0.159125 BFGS: 9809 15:51:43 -283.851372 0.157451 BFGS: 9810 15:51:44 -283.762784 0.159256 BFGS: 9811 15:51:44 -283.852276 0.158548 BFGS: 9812 15:51:44 -283.764443 0.158517 BFGS: 9813 15:51:46 -283.852489 0.158782 BFGS: 9814 15:51:46 -283.764809 0.158314 BFGS: 9815 15:51:48 -283.764945 0.158240 BFGS: 9816 15:51:49 -283.854265 0.133013 BFGS: 9817 15:51:49 -283.859505 0.146056 BFGS: 9818 15:51:49 -283.756211 0.159135 BFGS: 9819 15:51:49 -283.849787 0.155084 BFGS: 9820 15:51:49 -283.852379 0.158589 BFGS: 9821 15:51:50 -283.741990 0.150891 BFGS: 9822 15:51:50 -283.759827 0.159824 BFGS: 9823 15:51:51 -283.857760 0.140768 BFGS: 9824 15:51:51 -283.861987 0.151885 BFGS: 9825 15:51:52 -283.751573 0.158029 BFGS: 9826 15:51:53 -283.851896 0.157987 BFGS: 9827 15:51:54 -283.761805 0.159506 BFGS: 9828 15:51:54 -283.764521 0.158409 BFGS: 9829 15:51:54 -283.854796 0.131504 BFGS: 9830 15:51:55 -283.859789 0.146584 BFGS: 9831 15:51:56 -283.756066 0.159684 BFGS: 9832 15:51:57 -283.849958 0.155354 BFGS: 9833 15:51:57 -283.764976 0.158269 BFGS: 9834 15:51:58 -283.850945 0.156953 BFGS: 9835 15:51:59 -283.851545 0.157801 BFGS: 9836 15:51:59 -283.744827 0.154863 BFGS: 9837 15:52:00 -283.761315 0.159902 BFGS: 9838 15:52:00 -283.857144 0.138645 BFGS: 9839 15:52:01 -283.861433 0.150586 BFGS: 9840 15:52:01 -283.753199 0.159527 BFGS: 9841 15:52:01 -283.851339 0.157401 BFGS: 9842 15:52:02 -283.762809 0.159402 BFGS: 9843 15:52:02 -283.852248 0.158574 BFGS: 9844 15:52:02 -283.764483 0.158593 BFGS: 9845 15:52:02 -283.852462 0.158826 BFGS: 9846 15:52:03 -283.764853 0.158374 BFGS: 9847 15:52:03 -283.852513 0.158879 BFGS: 9848 15:52:03 -283.764938 0.158314 BFGS: 9849 15:52:04 -283.764970 0.158291 BFGS: 9850 15:52:04 -283.851554 0.138667 BFGS: 9851 15:52:04 -283.859036 0.141984 BFGS: 9852 15:52:04 -283.753661 0.158877 BFGS: 9853 15:52:05 -283.850038 0.154244 BFGS: 9854 15:52:05 -283.764512 0.158185 BFGS: 9855 15:52:06 -283.851081 0.156280 BFGS: 9856 15:52:06 -283.851717 0.157424 BFGS: 9857 15:52:07 -283.742058 0.155946 BFGS: 9858 15:52:07 -283.760708 0.161002 BFGS: 9859 15:52:07 -283.856406 0.131633 BFGS: 9860 15:52:07 -283.861349 0.147885 BFGS: 9861 15:52:07 -283.751610 0.161653 BFGS: 9862 15:52:07 -283.851530 0.157109 BFGS: 9863 15:52:08 -283.762281 0.160352 BFGS: 9864 15:52:08 -283.852453 0.158775 BFGS: 9865 15:52:08 -283.764097 0.159129 BFGS: 9866 15:52:08 -283.764720 0.158586 BFGS: 9867 15:52:09 -283.853480 0.133626 BFGS: 9868 15:52:09 -283.859456 0.141853 BFGS: 9869 15:52:10 -283.755111 0.162588 BFGS: 9870 15:52:10 -283.849996 0.154049 BFGS: 9871 15:52:10 -283.764768 0.158671 BFGS: 9872 15:52:10 -283.851007 0.156316 BFGS: 9873 15:52:10 -283.851623 0.157585 BFGS: 9874 15:52:11 -283.743184 0.160377 BFGS: 9875 15:52:11 -283.760965 0.161766 BFGS: 9876 15:52:11 -283.856616 0.131294 BFGS: 9877 15:52:11 -283.861365 0.147568 BFGS: 9878 15:52:12 -283.752152 0.163874 BFGS: 9879 15:52:12 -283.851463 0.157233 BFGS: 9880 15:52:13 -283.762459 0.160890 BFGS: 9881 15:52:14 -283.852381 0.159010 BFGS: 9882 15:52:14 -283.764234 0.159418 BFGS: 9883 15:52:15 -283.764846 0.158814 BFGS: 9884 15:52:15 -283.853711 0.133031 BFGS: 9885 15:52:15 -283.859471 0.141583 BFGS: 9886 15:52:16 -283.755520 0.163918 BFGS: 9887 15:52:16 -283.849927 0.154043 BFGS: 9888 15:52:16 -283.764920 0.158954 BFGS: 9889 15:52:17 -283.850935 0.156409 BFGS: 9890 15:52:17 -283.851548 0.157722 BFGS: 9891 15:52:18 -283.743439 0.161685 BFGS: 9892 15:52:18 -283.761103 0.162104 BFGS: 9893 15:52:19 -283.856574 0.131009 BFGS: 9894 15:52:19 -283.861309 0.147477 BFGS: 9895 15:52:19 -283.752304 0.164579 BFGS: 9896 15:52:20 -283.851400 0.157336 BFGS: 9897 15:52:21 -283.762566 0.161126 BFGS: 9898 15:52:21 -283.852321 0.159151 BFGS: 9899 15:52:21 -283.764334 0.159570 BFGS: 9900 15:52:21 -283.764946 0.158950 BFGS: 9901 15:52:22 -283.853694 0.133155 BFGS: 9902 15:52:22 -283.859423 0.141571 BFGS: 9903 15:52:22 -283.755663 0.164300 BFGS: 9904 15:52:23 -283.849866 0.154119 BFGS: 9905 15:52:23 -283.852491 0.159684 BFGS: 9906 15:52:24 -283.740551 0.159677 BFGS: 9907 15:52:24 -283.759451 0.163110 BFGS: 9908 15:52:25 -283.857425 0.134431 BFGS: 9909 15:52:25 -283.861961 0.149626 BFGS: 9910 15:52:25 -283.750625 0.164250 BFGS: 9911 15:52:26 -283.851994 0.158635 BFGS: 9912 15:52:26 -283.761498 0.161947 BFGS: 9913 15:52:27 -283.764335 0.159659 BFGS: 9914 15:52:27 -283.854182 0.132530 BFGS: 9915 15:52:27 -283.859716 0.142786 BFGS: 9916 15:52:27 -283.755156 0.164431 BFGS: 9917 15:52:27 -283.850086 0.154819 BFGS: 9918 15:52:28 -283.764667 0.159574 BFGS: 9919 15:52:28 -283.851085 0.157111 BFGS: 9920 15:52:28 -283.851695 0.158372 BFGS: 9921 15:52:28 -283.743057 0.161498 BFGS: 9922 15:52:29 -283.760860 0.162456 BFGS: 9923 15:52:29 -283.856749 0.132343 BFGS: 9924 15:52:29 -283.861404 0.148273 BFGS: 9925 15:52:29 -283.752100 0.164569 BFGS: 9926 15:52:30 -283.851466 0.157799 BFGS: 9927 15:52:31 -283.762445 0.161402 BFGS: 9928 15:52:31 -283.852386 0.159537 BFGS: 9929 15:52:31 -283.764222 0.159898 BFGS: 9930 15:52:31 -283.764836 0.159307 BFGS: 9931 15:52:32 -283.853817 0.133078 BFGS: 9932 15:52:32 -283.859457 0.142360 BFGS: 9933 15:52:32 -283.755605 0.164194 BFGS: 9934 15:52:32 -283.849871 0.154546 BFGS: 9935 15:52:33 -283.852503 0.159913 BFGS: 9936 15:52:33 -283.740466 0.158974 BFGS: 9937 15:52:33 -283.759422 0.163078 BFGS: 9938 15:52:34 -283.857437 0.135291 BFGS: 9939 15:52:35 -283.861950 0.150105 BFGS: 9940 15:52:35 -283.750599 0.163820 BFGS: 9941 15:52:35 -283.851979 0.158822 BFGS: 9942 15:52:36 -283.761512 0.161937 BFGS: 9943 15:52:36 -283.764356 0.159776 BFGS: 9944 15:52:37 -283.854174 0.132496 BFGS: 9945 15:52:37 -283.859679 0.143336 BFGS: 9946 15:52:38 -283.755188 0.164103 BFGS: 9947 15:52:39 -283.850043 0.155069 BFGS: 9948 15:52:39 -283.764719 0.159634 BFGS: 9949 15:52:39 -283.851048 0.157290 BFGS: 9950 15:52:39 -283.851661 0.158500 BFGS: 9951 15:52:40 -283.743074 0.160569 BFGS: 9952 15:52:40 -283.760903 0.162314 BFGS: 9953 15:52:41 -283.856708 0.133137 BFGS: 9954 15:52:41 -283.861358 0.148695 BFGS: 9955 15:52:43 -283.752137 0.163977 BFGS: 9956 15:52:43 -283.851422 0.157912 BFGS: 9957 15:52:43 -283.762505 0.161301 BFGS: 9958 15:52:44 -283.852348 0.159578 BFGS: 9959 15:52:44 -283.764283 0.159889 BFGS: 9960 15:52:44 -283.764899 0.159332 BFGS: 9961 15:52:45 -283.853784 0.133024 BFGS: 9962 15:52:45 -283.859402 0.142938 BFGS: 9963 15:52:45 -283.755683 0.163677 BFGS: 9964 15:52:46 -283.849813 0.154760 BFGS: 9965 15:52:47 -283.852457 0.159891 BFGS: 9966 15:52:48 -283.740550 0.157815 BFGS: 9967 15:52:48 -283.759495 0.162772 BFGS: 9968 15:52:48 -283.857387 0.136034 BFGS: 9969 15:52:49 -283.861896 0.150453 BFGS: 9970 15:52:49 -283.750671 0.163057 BFGS: 9971 15:52:50 -283.851929 0.158842 BFGS: 9972 15:52:50 -283.761590 0.161726 BFGS: 9973 15:52:50 -283.764434 0.159721 BFGS: 9974 15:52:51 -283.854127 0.132403 BFGS: 9975 15:52:51 -283.859619 0.143843 BFGS: 9976 15:52:51 -283.755278 0.163534 BFGS: 9977 15:52:52 -283.849982 0.155224 BFGS: 9978 15:52:53 -283.764804 0.159559 BFGS: 9979 15:52:54 -283.850994 0.157362 BFGS: 9980 15:52:54 -283.851610 0.158517 BFGS: 9981 15:52:55 -283.743180 0.159485 BFGS: 9982 15:52:55 -283.760982 0.162047 BFGS: 9983 15:52:55 -283.856656 0.133906 BFGS: 9984 15:52:56 -283.861304 0.149061 BFGS: 9985 15:52:56 -283.752218 0.163251 BFGS: 9986 15:52:56 -283.851370 0.157946 BFGS: 9987 15:52:56 -283.762584 0.161106 BFGS: 9988 15:52:56 -283.852302 0.159534 BFGS: 9989 15:52:56 -283.764361 0.159795 BFGS: 9990 15:52:57 -283.764977 0.159274 BFGS: 9991 15:52:57 -283.853747 0.132898 BFGS: 9992 15:52:57 -283.859346 0.143473 BFGS: 9993 15:52:57 -283.755780 0.163080 BFGS: 9994 15:52:57 -283.849755 0.154917 BFGS: 9995 15:52:57 -283.852407 0.159805 BFGS: 9996 15:52:58 -283.740672 0.156609 BFGS: 9997 15:52:58 -283.759578 0.162401 BFGS: 9998 15:52:58 -283.857340 0.136745 BFGS: 9999 15:52:58 -283.861845 0.150758 BFGS: 10000 15:52:59 -283.750759 0.162242 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] [0.79184093 0.69410144 0.27097355] [0.79184093 0.80589856 0.22902645] [0.70815907 0.69410144 0.22902645] [0.54184093 0.94410144 0.47902645] [0.45815907 0.05589856 0.47902645] [0.45815907 0.94410144 0.52097355] [0.54184093 0.05589856 0.52097355] [0.70815907 0.30589856 0.77097355] [0.79184093 0.19410144 0.77097355] [0.79184093 0.30589856 0.72902645] [0.70815907 0.19410144 0.72902645] [0.04184093 0.44410144 0.47902645] [0.95815907 0.55589856 0.47902645] [0.95815907 0.44410144 0.52097355] [0.04184093 0.55589856 0.52097355] [0.20815907 0.80589856 0.77097355] [0.29184093 0.69410144 0.77097355] [0.29184093 0.80589856 0.72902645] [0.20815907 0.69410144 0.72902645] [0.04184093 0.94410144 0.97902645] [0.95815907 0.05589856 0.97902645] [0.95815907 0.94410144 0.02097355] [0.04184093 0.05589856 0.02097355] [0.20815907 0.30589856 0.27097355] [0.29184093 0.19410144 0.27097355] [0.29184093 0.30589856 0.22902645] [0.20815907 0.19410144 0.22902645] [0.57749246 0.89004105 0.86938861] [0.42250754 0.10995895 0.86938861] [0.42250754 0.89004105 0.13061139] [0.57749246 0.10995895 0.13061139] [0.67250754 0.35995895 0.38061139] [0.82749246 0.14004105 0.38061139] [0.82749246 0.35995895 0.11938861] [0.67250754 0.14004105 0.11938861] [0.57749246 0.39004105 0.36938861] [0.42250754 0.60995895 0.36938861] [0.42250754 0.39004105 0.63061139] [0.57749246 0.60995895 0.63061139] [0.67250754 0.85995895 0.88061139] [0.82749246 0.64004105 0.88061139] [0.82749246 0.85995895 0.61938861] [0.67250754 0.64004105 0.61938861] [0.07749246 0.89004105 0.36938861] [0.92250754 0.10995895 0.36938861] [0.92250754 0.89004105 0.63061139] [0.07749246 0.10995895 0.63061139] [0.17250754 0.35995895 0.88061139] [0.32749246 0.14004105 0.88061139] [0.32749246 0.35995895 0.61938861] [0.17250754 0.14004105 0.61938861] [0.07749246 0.39004105 0.86938861] [0.92250754 0.60995895 0.86938861] [0.92250754 0.39004105 0.13061139] [0.07749246 0.60995895 0.13061139] [0.17250754 0.85995895 0.38061139] [0.32749246 0.64004105 0.38061139] [0.32749246 0.85995895 0.11938861] [0.17250754 0.64004105 0.11938861] [0.66774127 0.43240407 0.81002261] [0.33225873 0.56759593 0.81002261] [0.33225873 0.43240407 0.18997739] [0.66774127 0.56759593 0.18997739] [0.58225873 0.81759593 0.43997739] [0.91774127 0.68240407 0.43997739] [0.91774127 0.81759593 0.06002261] [0.58225873 0.68240407 0.06002261] [0.66774127 0.93240407 0.31002261] [0.33225873 0.06759593 0.31002261] [0.33225873 0.93240407 0.68997739] [0.66774127 0.06759593 0.68997739] [0.58225873 0.31759593 0.93997739] [0.91774127 0.18240407 0.93997739] [0.91774127 0.31759593 0.56002261] [0.58225873 0.18240407 0.56002261] [0.16774127 0.43240407 0.31002261] [0.83225873 0.56759593 0.31002261] [0.83225873 0.43240407 0.68997739] [0.16774127 0.56759593 0.68997739] [0.08225873 0.81759593 0.93997739] [0.41774127 0.68240407 0.93997739] [0.41774127 0.81759593 0.56002261] [0.08225873 0.68240407 0.56002261] [0.16774127 0.93240407 0.81002261] [0.83225873 0.06759593 0.81002261] [0.83225873 0.93240407 0.18997739] [0.16774127 0.06759593 0.18997739] [0.08225873 0.31759593 0.43997739] [0.41774127 0.18240407 0.43997739] [0.41774127 0.31759593 0.06002261] [0.08225873 0.18240407 0.06002261] [0.56966266 0.05792748 0.69859987] [0.43033734 0.94207252 0.69859987] [0.43033734 0.05792748 0.30140013] [0.56966266 0.94207252 0.30140013] [0.68033734 0.19207252 0.55140013] [0.81966266 0.30792748 0.55140013] [0.81966266 0.19207252 0.94859987] [0.68033734 0.30792748 0.94859987] [0.56966266 0.55792748 0.19859987] [0.43033734 0.44207252 0.19859987] [0.43033734 0.55792748 0.80140013] [0.56966266 0.44207252 0.80140013] [0.68033734 0.69207252 0.05140013] [0.81966266 0.80792748 0.05140013] [0.81966266 0.69207252 0.44859987] [0.68033734 0.80792748 0.44859987] [0.06966266 0.05792748 0.19859987] [0.93033734 0.94207252 0.19859987] [0.93033734 0.05792748 0.80140013] [0.06966266 0.94207252 0.80140013] [0.18033734 0.19207252 0.05140013] [0.31966266 0.30792748 0.05140013] [0.31966266 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