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 01:23:46 -289.888099 2.215513 BFGS: 1 01:23:46 -297.697252 2.062534 BFGS: 2 01:23:46 -308.825264 1.885598 BFGS: 3 01:23:46 -316.357420 1.940006 BFGS: 4 01:23:46 -312.395334 4.579617 BFGS: 5 01:23:46 -317.550710 1.577900 BFGS: 6 01:23:47 -317.638077 1.293645 BFGS: 7 01:23:47 -317.939573 0.507875 BFGS: 8 01:23:47 -317.968335 0.552239 BFGS: 9 01:23:47 -318.024420 0.506514 BFGS: 10 01:23:47 -318.181457 0.538574 BFGS: 11 01:23:47 -318.531633 0.541671 BFGS: 12 01:23:47 -318.868625 0.541631 BFGS: 13 01:23:47 -318.876346 0.470959 BFGS: 14 01:23:47 -318.898609 0.478004 BFGS: 15 01:23:47 -318.909512 0.379963 BFGS: 16 01:23:47 -318.957784 0.273768 BFGS: 17 01:23:47 -319.004367 0.373661 BFGS: 18 01:23:48 -318.821392 0.432426 BFGS: 19 01:23:48 -318.919408 0.470882 BFGS: 20 01:23:48 -318.964918 0.505338 BFGS: 21 01:23:48 -319.190548 0.523457 BFGS: 22 01:23:48 -319.047657 0.529747 BFGS: 23 01:23:48 -319.085940 0.537974 BFGS: 24 01:23:48 -319.125547 0.532117 BFGS: 25 01:23:48 -319.250697 0.519652 BFGS: 26 01:23:48 -319.287949 0.461711 BFGS: 27 01:23:48 -319.272524 0.426178 BFGS: 28 01:23:48 -319.313259 0.290901 BFGS: 29 01:23:49 -319.292239 0.253260 BFGS: 30 01:23:49 -319.313656 0.293242 BFGS: 31 01:23:49 -319.301832 0.347157 BFGS: 32 01:23:49 -319.316058 0.406115 BFGS: 33 01:23:49 -319.459506 0.445047 BFGS: 34 01:23:49 -319.474043 0.512985 BFGS: 35 01:23:49 -319.488629 0.559084 BFGS: 36 01:23:49 -319.503733 0.594362 BFGS: 37 01:23:50 -319.519516 0.621518 BFGS: 38 01:23:50 -319.536025 0.642943 BFGS: 39 01:23:50 -319.553259 0.660032 BFGS: 40 01:23:50 -319.571196 0.673821 BFGS: 41 01:23:50 -319.589798 0.685000 BFGS: 42 01:23:50 -319.609023 0.694039 BFGS: 43 01:23:50 -319.628827 0.701271 BFGS: 44 01:23:50 -319.649163 0.706940 BFGS: 45 01:23:50 -319.661871 0.710259 BFGS: 46 01:23:50 -319.683132 0.711960 BFGS: 47 01:23:51 -319.704816 0.712981 BFGS: 48 01:23:51 -319.726871 0.713094 BFGS: 49 01:23:51 -319.749875 0.712383 BFGS: 50 01:23:51 -319.772364 0.710049 BFGS: 51 01:23:51 -319.795149 0.707157 BFGS: 52 01:23:52 -319.818110 0.702338 BFGS: 53 01:23:52 -319.842150 0.698797 BFGS: 54 01:23:52 -319.866195 0.693932 BFGS: 55 01:23:52 -319.890242 0.688058 BFGS: 56 01:23:52 -319.914291 0.681239 BFGS: 57 01:23:52 -319.938332 0.673570 BFGS: 58 01:23:52 -319.962350 0.665130 BFGS: 59 01:23:52 -319.982946 0.655629 BFGS: 60 01:23:52 -320.043422 0.649025 BFGS: 61 01:23:52 -320.065235 0.631438 BFGS: 62 01:23:53 -320.086983 0.614440 BFGS: 63 01:23:53 -320.108660 0.598142 BFGS: 64 01:23:53 -320.130243 0.582288 BFGS: 65 01:23:53 -320.158965 0.567736 BFGS: 66 01:23:53 -320.187797 0.554036 BFGS: 67 01:23:53 -320.209742 0.539919 BFGS: 68 01:23:53 -320.231450 0.524866 BFGS: 69 01:23:53 -320.255084 0.509792 BFGS: 70 01:23:53 -320.232351 0.490876 BFGS: 71 01:23:53 -320.253078 0.473025 BFGS: 72 01:23:53 -320.273600 0.454390 BFGS: 73 01:23:54 -320.293916 0.435646 BFGS: 74 01:23:54 -320.308795 0.417038 BFGS: 75 01:23:54 -320.329757 0.402738 BFGS: 76 01:23:54 -320.350394 0.386086 BFGS: 77 01:23:54 -320.370737 0.368384 BFGS: 78 01:23:54 -320.297757 0.350150 BFGS: 79 01:23:54 -320.277038 0.318302 BFGS: 80 01:23:54 -320.294326 0.287092 BFGS: 81 01:23:55 -320.311501 0.277068 BFGS: 82 01:23:55 -320.337008 0.267949 BFGS: 83 01:23:55 -320.397305 0.277336 BFGS: 84 01:23:55 -320.413261 0.290905 BFGS: 85 01:23:55 -320.429099 0.304316 BFGS: 86 01:23:55 -320.444873 0.317350 BFGS: 87 01:23:55 -320.460608 0.329917 BFGS: 88 01:23:56 -320.476321 0.342015 BFGS: 89 01:23:56 -320.492026 0.353670 BFGS: 90 01:23:56 -320.540383 0.355084 BFGS: 91 01:23:56 -320.555857 0.363146 BFGS: 92 01:23:56 -320.571341 0.372421 BFGS: 93 01:23:56 -320.586854 0.382060 BFGS: 94 01:23:56 -320.602410 0.391710 BFGS: 95 01:23:57 -320.618019 0.401223 BFGS: 96 01:23:57 -320.633691 0.410540 BFGS: 97 01:23:57 -320.649437 0.419638 BFGS: 98 01:23:57 -320.665264 0.428513 BFGS: 99 01:23:57 -320.682301 0.436814 BFGS: 100 01:23:57 -320.698318 0.445143 BFGS: 101 01:23:57 -320.714445 0.453310 BFGS: 102 01:23:57 -320.730691 0.461294 BFGS: 103 01:23:58 -320.844576 0.458137 BFGS: 104 01:23:58 -320.860763 0.463148 BFGS: 105 01:23:58 -320.877008 0.468439 BFGS: 106 01:23:58 -320.893334 0.473796 BFGS: 107 01:23:58 -320.909756 0.479104 BFGS: 108 01:23:58 -320.926286 0.484303 BFGS: 109 01:23:58 -320.953326 0.487324 BFGS: 110 01:23:58 -320.969828 0.491816 BFGS: 111 01:23:58 -320.986973 0.496234 BFGS: 112 01:23:58 -321.039384 0.498873 BFGS: 113 01:23:58 -321.067565 0.503799 BFGS: 114 01:23:59 -321.082823 0.507794 BFGS: 115 01:23:59 -321.098256 0.511438 BFGS: 116 01:23:59 -321.135367 0.510959 BFGS: 117 01:23:59 -321.150981 0.512128 BFGS: 118 01:23:59 -321.166856 0.513928 BFGS: 119 01:23:59 -321.183017 0.515956 BFGS: 120 01:23:59 -321.199483 0.517989 BFGS: 121 01:23:59 -321.234235 0.520216 BFGS: 122 01:24:00 -321.249608 0.519250 BFGS: 123 01:24:00 -321.267191 0.518841 BFGS: 124 01:24:00 -321.316234 0.515650 BFGS: 125 01:24:00 -321.333344 0.513936 BFGS: 126 01:24:00 -321.350876 0.512718 BFGS: 127 01:24:00 -321.389646 0.509323 BFGS: 128 01:24:00 -321.408139 0.507993 BFGS: 129 01:24:00 -321.433326 0.514441 BFGS: 130 01:24:00 -321.463246 0.519643 BFGS: 131 01:24:01 -321.483052 0.524020 BFGS: 132 01:24:01 -321.503318 0.528867 BFGS: 133 01:24:01 -321.523991 0.533757 BFGS: 134 01:24:01 -321.544705 0.538356 BFGS: 135 01:24:01 -321.606114 0.537046 BFGS: 136 01:24:01 -321.625894 0.538488 BFGS: 137 01:24:01 -321.645482 0.544477 BFGS: 138 01:24:01 -321.670210 0.546290 BFGS: 139 01:24:02 -321.690015 0.547395 BFGS: 140 01:24:02 -321.709935 0.548983 BFGS: 141 01:24:02 -321.729977 0.550675 BFGS: 142 01:24:02 -321.750138 0.552246 BFGS: 143 01:24:02 -321.785129 0.552452 BFGS: 144 01:24:02 -321.802399 0.548635 BFGS: 145 01:24:02 -321.819726 0.545305 BFGS: 146 01:24:02 -321.837115 0.542094 BFGS: 147 01:24:02 -321.851062 0.539481 BFGS: 148 01:24:02 -321.863201 0.538384 BFGS: 149 01:24:03 -321.872573 0.539924 BFGS: 150 01:24:03 -321.889860 0.538015 BFGS: 151 01:24:03 -321.889101 0.535143 BFGS: 152 01:24:03 -321.906526 0.530049 BFGS: 153 01:24:03 -321.923847 0.524162 BFGS: 154 01:24:03 -321.941068 0.517793 BFGS: 155 01:24:03 -321.958192 0.511107 BFGS: 156 01:24:03 -321.975218 0.504205 BFGS: 157 01:24:03 -321.992145 0.497146 BFGS: 158 01:24:03 -322.008971 0.489976 BFGS: 159 01:24:04 -322.025695 0.482728 BFGS: 160 01:24:04 -322.042314 0.475430 BFGS: 161 01:24:04 -322.048859 0.472139 BFGS: 162 01:24:04 -322.065594 0.460508 BFGS: 163 01:24:04 -322.081847 0.451243 BFGS: 164 01:24:04 -322.089255 0.445201 BFGS: 165 01:24:04 -322.105613 0.432689 BFGS: 166 01:24:04 -322.121430 0.420412 BFGS: 167 01:24:05 -322.137707 0.407733 BFGS: 168 01:24:05 -322.153721 0.395994 BFGS: 169 01:24:05 -322.169504 0.384931 BFGS: 170 01:24:05 -322.185073 0.374381 BFGS: 171 01:24:05 -322.200441 0.364249 BFGS: 172 01:24:05 -322.215617 0.354475 BFGS: 173 01:24:05 -322.230607 0.345025 BFGS: 174 01:24:05 -322.245416 0.335876 BFGS: 175 01:24:05 -322.260046 0.327016 BFGS: 176 01:24:06 -322.274503 0.318433 BFGS: 177 01:24:06 -322.288788 0.310123 BFGS: 178 01:24:06 -322.302905 0.302077 BFGS: 179 01:24:06 -322.316855 0.294291 BFGS: 180 01:24:06 -322.330641 0.286761 BFGS: 181 01:24:06 -322.344265 0.279483 BFGS: 182 01:24:06 -322.357729 0.272457 BFGS: 183 01:24:06 -322.370782 0.265389 BFGS: 184 01:24:06 -322.384278 0.255862 BFGS: 185 01:24:06 -322.397508 0.246154 BFGS: 186 01:24:07 -322.410868 0.236309 BFGS: 187 01:24:07 -322.423933 0.228084 BFGS: 188 01:24:07 -322.436748 0.220880 BFGS: 189 01:24:07 -322.449340 0.214369 BFGS: 190 01:24:07 -322.461727 0.208370 BFGS: 191 01:24:07 -322.473921 0.202773 BFGS: 192 01:24:07 -322.485929 0.197513 BFGS: 193 01:24:08 -322.497758 0.192544 BFGS: 194 01:24:08 -322.509415 0.187830 BFGS: 195 01:24:08 -322.520902 0.183346 BFGS: 196 01:24:08 -322.532226 0.179067 BFGS: 197 01:24:08 -322.543389 0.174976 BFGS: 198 01:24:08 -322.554394 0.171052 BFGS: 199 01:24:08 -322.565245 0.167280 BFGS: 200 01:24:09 -322.575945 0.164009 BFGS: 201 01:24:09 -322.586496 0.161355 BFGS: 202 01:24:09 -322.596901 0.158754 BFGS: 203 01:24:09 -322.607162 0.156198 BFGS: 204 01:24:09 -322.617281 0.153684 BFGS: 205 01:24:09 -322.627261 0.151206 BFGS: 206 01:24:10 -322.637103 0.148759 BFGS: 207 01:24:10 -322.646809 0.146340 BFGS: 208 01:24:10 -322.656382 0.143943 BFGS: 209 01:24:10 -322.665823 0.141565 BFGS: 210 01:24:11 -322.705595 0.132232 BFGS: 211 01:24:11 -322.717060 0.117487 BFGS: 212 01:24:11 -322.727802 0.107984 BFGS: 213 01:24:11 -322.738058 0.101304 BFGS: 214 01:24:11 -322.779779 0.102005 BFGS: 215 01:24:12 -322.789711 0.099690 BFGS: 216 01:24:12 -322.799238 0.097772 BFGS: 217 01:24:13 -322.792828 0.086842 BFGS: 218 01:24:13 -322.802360 0.084688 BFGS: 219 01:24:13 -322.811581 0.083635 BFGS: 220 01:24:14 -322.820514 0.082686 BFGS: 221 01:24:14 -322.829175 0.081711 BFGS: 222 01:24:15 -322.837575 0.080625 BFGS: 223 01:24:15 -322.845724 0.079375 BFGS: 224 01:24:16 -322.853629 0.077935 BFGS: 225 01:24:16 -322.863195 0.078124 BFGS: 226 01:24:16 -322.881509 0.085049 BFGS: 227 01:24:17 -322.888436 0.082118 BFGS: 228 01:24:17 -322.895148 0.079585 BFGS: 229 01:24:17 -322.901654 0.077225 BFGS: 230 01:24:18 -322.907960 0.074959 BFGS: 231 01:24:18 -322.914053 0.072762 BFGS: 232 01:24:18 -322.919967 0.070656 BFGS: 233 01:24:19 -322.925688 0.068655 BFGS: 234 01:24:19 -322.948029 0.066774 BFGS: 235 01:24:19 -322.953202 0.065347 BFGS: 236 01:24:20 -322.958199 0.063629 BFGS: 237 01:24:20 -322.963012 0.061791 BFGS: 238 01:24:21 -322.967638 0.059979 BFGS: 239 01:24:22 -322.972073 0.059578 BFGS: 240 01:24:22 -322.969679 0.061324 BFGS: 241 01:24:23 -322.973692 0.062635 BFGS: 242 01:24:24 -322.977517 0.063996 BFGS: 243 01:24:24 -322.981155 0.065317 BFGS: 244 01:24:24 -323.015054 0.089516 BFGS: 245 01:24:24 -323.017001 0.070588 BFGS: 246 01:24:25 -323.026308 0.058380 BFGS: 247 01:24:25 -323.030710 0.068588 BFGS: 248 01:24:25 -323.046628 0.083686 BFGS: 249 01:24:25 -323.052504 0.087982 BFGS: 250 01:24:25 -323.050983 0.083090 BFGS: 251 01:24:25 -323.059462 0.086070 BFGS: 252 01:24:26 -323.053138 0.079580 BFGS: 253 01:24:26 -323.051718 0.075841 BFGS: 254 01:24:26 -323.069730 0.080026 BFGS: 255 01:24:27 -323.063480 0.069888 BFGS: 256 01:24:27 -323.055622 0.093280 BFGS: 257 01:24:27 -323.084973 0.237048 BFGS: 258 01:24:28 -323.050874 0.203155 BFGS: 259 01:24:28 -323.046824 0.087398 BFGS: 260 01:24:28 -323.046561 0.118555 BFGS: 261 01:24:29 -323.048592 0.126145 BFGS: 262 01:24:29 -323.050897 0.112410 BFGS: 263 01:24:30 -323.052328 0.080121 BFGS: 264 01:24:30 -323.066283 0.052241 BFGS: 265 01:24:31 -323.067038 0.037534 BFGS: 266 01:24:31 -323.064468 0.054140 BFGS: 267 01:24:32 -323.064970 0.058606 BFGS: 268 01:24:33 -323.008513 0.105804 BFGS: 269 01:24:33 -323.040846 0.064313 BFGS: 270 01:24:33 -323.057629 0.052873 BFGS: 271 01:24:34 -323.058548 0.052349 BFGS: 272 01:24:34 -323.042702 0.050970 BFGS: 273 01:24:35 -323.043346 0.047137 BFGS: 274 01:24:35 -323.028486 0.031772 BFGS: 275 01:24:35 -323.060818 0.036664 BFGS: 276 01:24:36 -323.043898 0.037579 BFGS: 277 01:24:36 -323.044758 0.033540 BFGS: 278 01:24:37 -323.070297 0.068656 BFGS: 279 01:24:37 -323.071893 0.043180 BFGS: 280 01:24:37 -323.054557 0.041186 BFGS: 281 01:24:38 -323.055244 0.038230 BFGS: 282 01:24:38 -323.056924 0.060745 BFGS: 283 01:24:39 -323.073439 0.037436 BFGS: 284 01:24:39 -323.040572 0.044663 BFGS: 285 01:24:39 -323.056760 0.040294 BFGS: 286 01:24:41 -323.026538 0.032096 BFGS: 287 01:24:41 -323.028291 0.040077 BFGS: 288 01:24:42 -323.025050 0.052237 BFGS: 289 01:24:42 -323.060507 0.038039 BFGS: 290 01:24:42 -323.027400 0.041084 BFGS: 291 01:24:43 -323.028120 0.044746 BFGS: 292 01:24:44 -323.014503 0.053912 BFGS: 293 01:24:44 -323.046074 0.042368 BFGS: 294 01:24:45 -323.000377 0.038906 BFGS: 295 01:24:45 -323.031659 0.029432 BFGS: 296 01:24:45 -323.015815 0.030967 BFGS: 297 01:24:46 -323.000975 0.030787 BFGS: 298 01:24:46 -323.078847 0.095586 BFGS: 299 01:24:47 -323.048058 0.060422 BFGS: 300 01:24:49 -323.017711 0.035648 BFGS: 301 01:24:49 -323.003315 0.039419 BFGS: 302 01:24:50 -323.018942 0.038722 BFGS: 303 01:24:51 -323.002646 0.036469 BFGS: 304 01:24:51 -323.018196 0.030054 BFGS: 305 01:24:51 -323.003416 0.024211 BFGS: 306 01:24:52 -323.018791 0.026250 BFGS: 307 01:24:53 -323.019065 0.029470 BFGS: 308 01:24:54 -323.049632 0.036385 BFGS: 309 01:24:54 -323.049997 0.027613 BFGS: 310 01:24:55 -323.003798 0.025235 BFGS: 311 01:24:55 -323.050277 0.025842 BFGS: 312 01:24:55 -323.019327 0.026564 BFGS: 313 01:24:56 -323.019468 0.026315 BFGS: 314 01:24:56 -323.066426 0.031392 BFGS: 315 01:24:57 -323.067650 0.028664 BFGS: 316 01:24:57 -323.019105 0.028657 BFGS: 317 01:24:57 -323.083460 0.032235 BFGS: 318 01:24:57 -323.082041 0.030622 BFGS: 319 01:24:58 -323.017348 0.066102 BFGS: 320 01:24:58 -323.018569 0.028675 BFGS: 321 01:24:59 -323.016557 0.086175 BFGS: 322 01:24:59 -323.050874 0.027037 BFGS: 323 01:25:00 -323.083707 0.035522 BFGS: 324 01:25:00 -323.083974 0.031299 BFGS: 325 01:25:01 -323.002804 0.050166 BFGS: 326 01:25:02 -323.021205 0.031121 BFGS: 327 01:25:03 -323.067157 0.054194 BFGS: 328 01:25:03 -323.084013 0.033081 BFGS: 329 01:25:04 -323.020365 0.042077 BFGS: 330 01:25:04 -323.021815 0.028058 BFGS: 331 01:25:05 -323.082486 0.047772 BFGS: 332 01:25:05 -323.084176 0.032082 BFGS: 333 01:25:05 -323.020939 0.036545 BFGS: 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-323.056383 0.042614 BFGS: 9526 02:02:26 -323.075988 0.041314 BFGS: 9527 02:02:26 -323.012108 0.020624 BFGS: 9528 02:02:26 -323.012259 0.020656 BFGS: 9529 02:02:26 -323.075363 0.041605 BFGS: 9530 02:02:26 -323.029301 0.014407 BFGS: 9531 02:02:26 -323.029404 0.014328 BFGS: 9532 02:02:26 -323.057379 0.042127 BFGS: 9533 02:02:27 -323.029520 0.014244 BFGS: 9534 02:02:27 -323.029609 0.014183 BFGS: 9535 02:02:27 -323.056359 0.042617 BFGS: 9536 02:02:27 -323.075965 0.041322 BFGS: 9537 02:02:27 -323.012115 0.020625 BFGS: 9538 02:02:27 -323.029170 0.014520 BFGS: 9539 02:02:27 -323.075340 0.041602 BFGS: 9540 02:02:27 -323.029306 0.014402 BFGS: 9541 02:02:27 -323.029408 0.014323 BFGS: 9542 02:02:27 -323.057360 0.042128 BFGS: 9543 02:02:27 -323.029524 0.014239 BFGS: 9544 02:02:27 -323.029613 0.014179 BFGS: 9545 02:02:28 -323.056342 0.042621 BFGS: 9546 02:02:28 -323.075948 0.041328 BFGS: 9547 02:02:28 -323.012120 0.020626 BFGS: 9548 02:02:28 -323.029175 0.014517 BFGS: 9549 02:02:28 -323.075324 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-323.029187 0.014512 BFGS: 9599 02:02:32 -323.058379 0.041626 BFGS: 9600 02:02:32 -323.029322 0.014394 BFGS: 9601 02:02:32 -323.029423 0.014315 BFGS: 9602 02:02:33 -323.057309 0.042149 BFGS: 9603 02:02:33 -323.029537 0.014230 BFGS: 9604 02:02:33 -323.012721 0.020771 BFGS: 9605 02:02:33 -323.056300 0.042666 BFGS: 9606 02:02:33 -323.058994 0.041358 BFGS: 9607 02:02:33 -323.012136 0.020629 BFGS: 9608 02:02:33 -323.029189 0.014509 BFGS: 9609 02:02:33 -323.058374 0.041642 BFGS: 9610 02:02:33 -323.029323 0.014392 BFGS: 9611 02:02:33 -323.029424 0.014314 BFGS: 9612 02:02:33 -323.057305 0.042162 BFGS: 9613 02:02:33 -323.029539 0.014230 BFGS: 9614 02:02:34 -323.029626 0.014169 BFGS: 9615 02:02:34 -323.056294 0.042643 BFGS: 9616 02:02:34 -323.058990 0.041356 BFGS: 9617 02:02:34 -323.012137 0.020629 BFGS: 9618 02:02:34 -323.029190 0.014512 BFGS: 9619 02:02:34 -323.058371 0.041629 BFGS: 9620 02:02:34 -323.029325 0.014392 BFGS: 9621 02:02:34 -323.029425 0.014313 BFGS: 9622 02:02:34 -323.057302 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-323.058420 0.041633 BFGS: 9672 02:02:39 -323.029318 0.014402 BFGS: 9673 02:02:39 -323.029419 0.014323 BFGS: 9674 02:02:39 -323.057351 0.042145 BFGS: 9675 02:02:39 -323.029533 0.014236 BFGS: 9676 02:02:39 -323.029621 0.014174 BFGS: 9677 02:02:39 -323.056341 0.042623 BFGS: 9678 02:02:39 -323.059025 0.041343 BFGS: 9679 02:02:39 -323.012133 0.020628 BFGS: 9680 02:02:39 -323.029186 0.014519 BFGS: 9681 02:02:39 -323.058407 0.041614 BFGS: 9682 02:02:40 -323.029320 0.014398 BFGS: 9683 02:02:40 -323.029421 0.014317 BFGS: 9684 02:02:40 -323.057341 0.042134 BFGS: 9685 02:02:40 -323.029535 0.014231 BFGS: 9686 02:02:40 -323.012719 0.020770 BFGS: 9687 02:02:40 -323.056335 0.042649 BFGS: 9688 02:02:40 -323.059015 0.041350 BFGS: 9689 02:02:40 -323.012136 0.020628 BFGS: 9690 02:02:40 -323.029189 0.014513 BFGS: 9691 02:02:40 -323.058399 0.041633 BFGS: 9692 02:02:40 -323.029323 0.014395 BFGS: 9693 02:02:41 -323.029423 0.014316 BFGS: 9694 02:02:41 -323.057334 0.042150 BFGS: 9695 02:02:41 -323.029537 0.014230 BFGS: 9696 02:02:41 -323.012721 0.020771 BFGS: 9697 02:02:41 -323.056328 0.042657 BFGS: 9698 02:02:41 -323.059007 0.041356 BFGS: 9699 02:02:41 -323.012139 0.020628 BFGS: 9700 02:02:41 -323.012285 0.020661 BFGS: 9701 02:02:41 -323.058392 0.041646 BFGS: 9702 02:02:41 -323.029325 0.014397 BFGS: 9703 02:02:41 -323.029426 0.014318 BFGS: 9704 02:02:41 -323.057326 0.042156 BFGS: 9705 02:02:42 -323.029539 0.014231 BFGS: 9706 02:02:42 -323.029627 0.014168 BFGS: 9707 02:02:42 -323.056319 0.042632 BFGS: 9708 02:02:42 -323.059001 0.041354 BFGS: 9709 02:02:42 -323.012140 0.020629 BFGS: 9710 02:02:42 -323.012287 0.020661 BFGS: 9711 02:02:42 -323.058386 0.041633 BFGS: 9712 02:02:42 -323.029327 0.014397 BFGS: 9713 02:02:42 -323.029427 0.014316 BFGS: 9714 02:02:42 -323.057321 0.042146 BFGS: 9715 02:02:42 -323.029541 0.014228 BFGS: 9716 02:02:43 -323.029628 0.014166 BFGS: 9717 02:02:43 -323.056315 0.042630 BFGS: 9718 02:02:43 -323.058997 0.041354 BFGS: 9719 02:02:43 -323.012142 0.020629 BFGS: 9720 02:02:43 -323.029194 0.014514 BFGS: 9721 02:02:43 -323.058381 0.041624 BFGS: 9722 02:02:43 -323.029328 0.014393 BFGS: 9723 02:02:43 -323.029428 0.014312 BFGS: 9724 02:02:43 -323.057319 0.042144 BFGS: 9725 02:02:43 -323.029542 0.014226 BFGS: 9726 02:02:44 -323.074395 0.041132 BFGS: 9727 02:02:44 -323.029563 0.014208 BFGS: 9728 02:02:44 -323.029579 0.014196 BFGS: 9729 02:02:44 -323.056552 0.042497 BFGS: 9730 02:02:44 -323.074228 0.041242 BFGS: 9731 02:02:44 -323.012083 0.020615 BFGS: 9732 02:02:45 -323.029201 0.014483 BFGS: 9733 02:02:45 -323.058338 0.041665 BFGS: 9734 02:02:45 -323.029335 0.014374 BFGS: 9735 02:02:45 -323.029435 0.014299 BFGS: 9736 02:02:45 -323.057273 0.042198 BFGS: 9737 02:02:45 -323.029548 0.014215 BFGS: 9738 02:02:46 -323.091280 0.041147 BFGS: 9739 02:02:46 -323.029570 0.014196 BFGS: 9740 02:02:46 -323.029586 0.014184 BFGS: 9741 02:02:46 -323.056507 0.042520 BFGS: 9742 02:02:46 -323.074210 0.041256 BFGS: 9743 02:02:46 -323.028995 0.014655 BFGS: 9744 02:02:47 -323.029207 0.014465 BFGS: 9745 02:02:47 -323.058305 0.041683 BFGS: 9746 02:02:47 -323.029340 0.014361 BFGS: 9747 02:02:47 -323.029440 0.014289 BFGS: 9748 02:02:47 -323.057238 0.042222 BFGS: 9749 02:02:47 -323.029554 0.014210 BFGS: 9750 02:02:48 -323.074363 0.041160 BFGS: 9751 02:02:48 -323.029575 0.014193 BFGS: 9752 02:02:48 -323.029591 0.014182 BFGS: 9753 02:02:48 -323.056473 0.042556 BFGS: 9754 02:02:48 -323.074197 0.041270 BFGS: 9755 02:02:48 -323.012093 0.020618 BFGS: 9756 02:02:48 -323.029212 0.014452 BFGS: 9757 02:02:49 -323.058275 0.041707 BFGS: 9758 02:02:49 -323.029345 0.014353 BFGS: 9759 02:02:49 -323.029445 0.014285 BFGS: 9760 02:02:49 -323.057206 0.042246 BFGS: 9761 02:02:49 -323.029558 0.014209 BFGS: 9762 02:02:49 -323.091255 0.041171 BFGS: 9763 02:02:50 -323.029580 0.014192 BFGS: 9764 02:02:50 -323.029596 0.014180 BFGS: 9765 02:02:50 -323.056437 0.042552 BFGS: 9766 02:02:50 -323.059147 0.041281 BFGS: 9767 02:02:50 -323.012096 0.020622 BFGS: 9768 02:02:50 -323.029154 0.014531 BFGS: 9769 02:02:51 -323.058516 0.041558 BFGS: 9770 02:02:51 -323.029292 0.014409 BFGS: 9771 02:02:51 -323.029396 0.014329 BFGS: 9772 02:02:51 -323.057430 0.042098 BFGS: 9773 02:02:51 -323.029514 0.014244 BFGS: 9774 02:02:51 -323.029603 0.014184 BFGS: 9775 02:02:51 -323.056403 0.042602 BFGS: 9776 02:02:51 -323.059114 0.041305 BFGS: 9777 02:02:51 -323.012105 0.020623 BFGS: 9778 02:02:51 -323.029162 0.014526 BFGS: 9779 02:02:52 -323.058485 0.041590 BFGS: 9780 02:02:52 -323.029300 0.014407 BFGS: 9781 02:02:52 -323.029403 0.014327 BFGS: 9782 02:02:52 -323.057401 0.042120 BFGS: 9783 02:02:52 -323.029520 0.014242 BFGS: 9784 02:02:52 -323.012705 0.020765 BFGS: 9785 02:02:52 -323.056378 0.042638 BFGS: 9786 02:02:52 -323.059086 0.041324 BFGS: 9787 02:02:52 -323.012113 0.020624 BFGS: 9788 02:02:52 -323.029169 0.014521 BFGS: 9789 02:02:52 -323.058459 0.041613 BFGS: 9790 02:02:52 -323.029306 0.014403 BFGS: 9791 02:02:53 -323.029409 0.014325 BFGS: 9792 02:02:53 -323.057377 0.042135 BFGS: 9793 02:02:53 -323.029525 0.014240 BFGS: 9794 02:02:53 -323.029614 0.014179 BFGS: 9795 02:02:53 -323.056354 0.042617 BFGS: 9796 02:02:53 -323.059065 0.041327 BFGS: 9797 02:02:53 -323.012118 0.020625 BFGS: 9798 02:02:53 -323.029174 0.014523 BFGS: 9799 02:02:53 -323.058438 0.041604 BFGS: 9800 02:02:53 -323.029311 0.014402 BFGS: 9801 02:02:53 -323.029413 0.014321 BFGS: 9802 02:02:54 -323.057358 0.042127 BFGS: 9803 02:02:54 -323.029529 0.014236 BFGS: 9804 02:02:54 -323.029618 0.014175 BFGS: 9805 02:02:54 -323.056337 0.042616 BFGS: 9806 02:02:54 -323.059049 0.041331 BFGS: 9807 02:02:54 -323.012123 0.020626 BFGS: 9808 02:02:54 -323.029178 0.014521 BFGS: 9809 02:02:54 -323.058423 0.041607 BFGS: 9810 02:02:54 -323.029314 0.014399 BFGS: 9811 02:02:54 -323.029417 0.014319 BFGS: 9812 02:02:54 -323.057344 0.042130 BFGS: 9813 02:02:55 -323.029532 0.014233 BFGS: 9814 02:02:55 -323.012717 0.020768 BFGS: 9815 02:02:55 -323.056327 0.042648 BFGS: 9816 02:02:55 -323.059034 0.041342 BFGS: 9817 02:02:55 -323.012127 0.020627 BFGS: 9818 02:02:55 -323.012276 0.020659 BFGS: 9819 02:02:55 -323.058411 0.041636 BFGS: 9820 02:02:55 -323.029318 0.014400 BFGS: 9821 02:02:55 -323.029420 0.014320 BFGS: 9822 02:02:55 -323.057331 0.042149 BFGS: 9823 02:02:55 -323.029536 0.014234 BFGS: 9824 02:02:56 -323.029624 0.014172 BFGS: 9825 02:02:56 -323.056312 0.042629 BFGS: 9826 02:02:56 -323.059023 0.041344 BFGS: 9827 02:02:56 -323.012130 0.020628 BFGS: 9828 02:02:56 -323.029185 0.014518 BFGS: 9829 02:02:56 -323.058399 0.041617 BFGS: 9830 02:02:56 -323.029320 0.014396 BFGS: 9831 02:02:56 -323.029422 0.014315 BFGS: 9832 02:02:56 -323.057323 0.042138 BFGS: 9833 02:02:56 -323.029538 0.014229 BFGS: 9834 02:02:56 -323.029626 0.014167 BFGS: 9835 02:02:57 -323.056306 0.042626 BFGS: 9836 02:02:57 -323.059016 0.041344 BFGS: 9837 02:02:57 -323.012133 0.020628 BFGS: 9838 02:02:57 -323.029187 0.014516 BFGS: 9839 02:02:57 -323.058392 0.041619 BFGS: 9840 02:02:57 -323.029322 0.014394 BFGS: 9841 02:02:57 -323.029424 0.014314 BFGS: 9842 02:02:57 -323.057317 0.042140 BFGS: 9843 02:02:57 -323.029539 0.014228 BFGS: 9844 02:02:57 -323.012723 0.020770 BFGS: 9845 02:02:57 -323.056303 0.042657 BFGS: 9846 02:02:57 -323.059009 0.041354 BFGS: 9847 02:02:58 -323.012136 0.020628 BFGS: 9848 02:02:58 -323.029190 0.014511 BFGS: 9849 02:02:58 -323.058386 0.041638 BFGS: 9850 02:02:58 -323.029325 0.014392 BFGS: 9851 02:02:58 -323.029426 0.014313 BFGS: 9852 02:02:58 -323.057312 0.042155 BFGS: 9853 02:02:58 -323.029541 0.014228 BFGS: 9854 02:02:58 -323.012724 0.020770 BFGS: 9855 02:02:58 -323.056299 0.042663 BFGS: 9856 02:02:58 -323.059003 0.041358 BFGS: 9857 02:02:58 -323.012138 0.020628 BFGS: 9858 02:02:58 -323.012286 0.020661 BFGS: 9859 02:02:59 -323.058382 0.041650 BFGS: 9860 02:02:59 -323.029327 0.014394 BFGS: 9861 02:02:59 -323.029428 0.014315 BFGS: 9862 02:02:59 -323.057307 0.042160 BFGS: 9863 02:02:59 -323.029542 0.014228 BFGS: 9864 02:02:59 -323.029630 0.014166 BFGS: 9865 02:02:59 -323.056292 0.042636 BFGS: 9866 02:02:59 -323.058999 0.041355 BFGS: 9867 02:02:59 -323.012139 0.020629 BFGS: 9868 02:02:59 -323.012287 0.020661 BFGS: 9869 02:02:59 -323.058377 0.041635 BFGS: 9870 02:03:00 -323.029328 0.014395 BFGS: 9871 02:03:00 -323.029429 0.014314 BFGS: 9872 02:03:00 -323.057303 0.042148 BFGS: 9873 02:03:00 -323.029543 0.014226 BFGS: 9874 02:03:00 -323.029631 0.014164 BFGS: 9875 02:03:00 -323.056289 0.042633 BFGS: 9876 02:03:00 -323.058995 0.041354 BFGS: 9877 02:03:00 -323.012140 0.020629 BFGS: 9878 02:03:00 -323.029194 0.014513 BFGS: 9879 02:03:00 -323.058374 0.041626 BFGS: 9880 02:03:00 -323.029328 0.014391 BFGS: 9881 02:03:00 -323.029430 0.014310 BFGS: 9882 02:03:01 -323.057302 0.042146 BFGS: 9883 02:03:01 -323.029544 0.014224 BFGS: 9884 02:03:01 -323.012728 0.020771 BFGS: 9885 02:03:01 -323.056291 0.042662 BFGS: 9886 02:03:01 -323.058993 0.041361 BFGS: 9887 02:03:01 -323.012142 0.020629 BFGS: 9888 02:03:01 -323.012290 0.020661 BFGS: 9889 02:03:01 -323.058373 0.041653 BFGS: 9890 02:03:01 -323.029330 0.014392 BFGS: 9891 02:03:01 -323.029431 0.014313 BFGS: 9892 02:03:01 -323.057300 0.042163 BFGS: 9893 02:03:02 -323.029545 0.014226 BFGS: 9894 02:03:02 -323.091302 0.041136 BFGS: 9895 02:03:02 -323.029567 0.014206 BFGS: 9896 02:03:02 -323.029583 0.014193 BFGS: 9897 02:03:02 -323.056524 0.042474 BFGS: 9898 02:03:02 -323.091134 0.041240 BFGS: 9899 02:03:02 -323.012083 0.020614 BFGS: 9900 02:03:02 -323.029204 0.014481 BFGS: 9901 02:03:02 -323.058322 0.041657 BFGS: 9902 02:03:02 -323.029338 0.014371 BFGS: 9903 02:03:02 -323.029439 0.014295 BFGS: 9904 02:03:03 -323.057249 0.042192 BFGS: 9905 02:03:03 -323.029553 0.014211 BFGS: 9906 02:03:03 -323.091281 0.041147 BFGS: 9907 02:03:03 -323.029575 0.014193 BFGS: 9908 02:03:03 -323.029591 0.014181 BFGS: 9909 02:03:03 -323.056478 0.042532 BFGS: 9910 02:03:03 -323.074211 0.041260 BFGS: 9911 02:03:03 -323.028996 0.014652 BFGS: 9912 02:03:03 -323.029210 0.014460 BFGS: 9913 02:03:04 -323.058286 0.041694 BFGS: 9914 02:03:04 -323.029344 0.014357 BFGS: 9915 02:03:04 -323.029445 0.014286 BFGS: 9916 02:03:04 -323.057211 0.042233 BFGS: 9917 02:03:04 -323.029559 0.014207 BFGS: 9918 02:03:04 -323.091266 0.041164 BFGS: 9919 02:03:04 -323.029581 0.014189 BFGS: 9920 02:03:04 -323.029597 0.014178 BFGS: 9921 02:03:04 -323.056439 0.042548 BFGS: 9922 02:03:05 -323.059160 0.041276 BFGS: 9923 02:03:05 -323.029000 0.014681 BFGS: 9924 02:03:05 -323.029152 0.014530 BFGS: 9925 02:03:05 -323.058527 0.041557 BFGS: 9926 02:03:05 -323.029291 0.014409 BFGS: 9927 02:03:05 -323.029396 0.014328 BFGS: 9928 02:03:05 -323.057436 0.042096 BFGS: 9929 02:03:05 -323.029514 0.014243 BFGS: 9930 02:03:05 -323.012700 0.020763 BFGS: 9931 02:03:05 -323.056406 0.042625 BFGS: 9932 02:03:06 -323.059125 0.041307 BFGS: 9933 02:03:06 -323.012103 0.020622 BFGS: 9934 02:03:06 -323.029161 0.014523 BFGS: 9935 02:03:06 -323.058493 0.041602 BFGS: 9936 02:03:06 -323.029300 0.014405 BFGS: 9937 02:03:06 -323.029403 0.014327 BFGS: 9938 02:03:06 -323.057403 0.042127 BFGS: 9939 02:03:06 -323.029521 0.014242 BFGS: 9940 02:03:06 -323.029611 0.014182 BFGS: 9941 02:03:06 -323.056374 0.042611 BFGS: 9942 02:03:06 -323.059096 0.041316 BFGS: 9943 02:03:06 -323.012111 0.020624 BFGS: 9944 02:03:07 -323.029168 0.014524 BFGS: 9945 02:03:07 -323.058465 0.041597 BFGS: 9946 02:03:07 -323.029306 0.014403 BFGS: 9947 02:03:07 -323.029409 0.014323 BFGS: 9948 02:03:07 -323.057378 0.042120 BFGS: 9949 02:03:07 -323.029526 0.014238 BFGS: 9950 02:03:07 -323.029616 0.014177 BFGS: 9951 02:03:07 -323.056350 0.042610 BFGS: 9952 02:03:07 -323.059074 0.041322 BFGS: 9953 02:03:07 -323.012117 0.020625 BFGS: 9954 02:03:07 -323.029174 0.014522 BFGS: 9955 02:03:08 -323.058444 0.041600 BFGS: 9956 02:03:08 -323.029311 0.014401 BFGS: 9957 02:03:08 -323.029414 0.014320 BFGS: 9958 02:03:08 -323.057359 0.042124 BFGS: 9959 02:03:08 -323.029531 0.014235 BFGS: 9960 02:03:08 -323.012716 0.020767 BFGS: 9961 02:03:08 -323.056335 0.042641 BFGS: 9962 02:03:08 -323.059055 0.041335 BFGS: 9963 02:03:08 -323.012123 0.020625 BFGS: 9964 02:03:08 -323.029179 0.014516 BFGS: 9965 02:03:09 -323.058427 0.041622 BFGS: 9966 02:03:09 -323.029315 0.014398 BFGS: 9967 02:03:09 -323.029418 0.014319 BFGS: 9968 02:03:09 -323.057343 0.042140 BFGS: 9969 02:03:09 -323.029534 0.014233 BFGS: 9970 02:03:09 -323.012719 0.020768 BFGS: 9971 02:03:09 -323.056320 0.042650 BFGS: 9972 02:03:09 -323.059040 0.041343 BFGS: 9973 02:03:09 -323.012127 0.020626 BFGS: 9974 02:03:09 -323.012277 0.020659 BFGS: 9975 02:03:10 -323.058413 0.041637 BFGS: 9976 02:03:10 -323.029319 0.014399 BFGS: 9977 02:03:10 -323.029422 0.014319 BFGS: 9978 02:03:10 -323.057329 0.042147 BFGS: 9979 02:03:10 -323.029538 0.014233 BFGS: 9980 02:03:10 -323.029626 0.014171 BFGS: 9981 02:03:10 -323.056306 0.042626 BFGS: 9982 02:03:10 -323.059029 0.041342 BFGS: 9983 02:03:10 -323.012130 0.020627 BFGS: 9984 02:03:10 -323.029186 0.014517 BFGS: 9985 02:03:11 -323.058401 0.041616 BFGS: 9986 02:03:11 -323.029322 0.014395 BFGS: 9987 02:03:11 -323.029424 0.014314 BFGS: 9988 02:03:11 -323.057320 0.042135 BFGS: 9989 02:03:11 -323.029540 0.014228 BFGS: 9990 02:03:11 -323.029628 0.014166 BFGS: 9991 02:03:11 -323.056298 0.042624 BFGS: 9992 02:03:11 -323.059021 0.041343 BFGS: 9993 02:03:11 -323.012133 0.020627 BFGS: 9994 02:03:12 -323.029188 0.014515 BFGS: 9995 02:03:12 -323.058394 0.041618 BFGS: 9996 02:03:12 -323.029324 0.014393 BFGS: 9997 02:03:12 -323.029426 0.014312 BFGS: 9998 02:03:12 -323.057314 0.042139 BFGS: 9999 02:03:12 -323.029541 0.014226 BFGS: 10000 02:03:12 -323.012725 0.020770 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.01925023042204783 eV/Angstrom Maximum stress component: 0.0006158203476446623 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.37473899 0.62348343 0.84271921] [0.62526101 0.37651657 0.84271921] [0.62526101 0.62348343 0.15728079] [0.37473899 0.37651657 0.15728079] [0.87526101 0.62651657 0.40728079] [0.62473899 0.87348343 0.40728079] [0.62473899 0.62651657 0.09271921] [0.87526101 0.87348343 0.09271921] [0.37473899 0.12348343 0.34271921] [0.62526101 0.87651657 0.34271921] [0.62526101 0.12348343 0.65728079] [0.37473899 0.87651657 0.65728079] [0.87526101 0.12651657 0.90728079] [0.62473899 0.37348343 0.90728079] [0.62473899 0.12651657 0.59271921] [0.87526101 0.37348343 0.59271921] [0.87473899 0.62348343 0.34271921] [0.12526101 0.37651657 0.34271921] [0.12526101 0.62348343 0.65728079] [0.87473899 0.37651657 0.65728079] [0.37526101 0.62651657 0.90728079] [0.12473899 0.87348343 0.90728079] [0.12473899 0.62651657 0.59271921] [0.37526101 0.87348343 0.59271921] [0.87473899 0.12348343 0.84271921] [0.12526101 0.87651657 0.84271921] [0.12526101 0.12348343 0.15728079] [0.87473899 0.87651657 0.15728079] [0.37526101 0.12651657 0.40728079] [0.12473899 0.37348343 0.40728079] [0.12473899 0.12651657 0.09271921] [0.37526101 0.37348343 0.09271921] [0.44919029 0.00415027 0.96774232] [0.55080971 0.99584973 0.96774232] [0.55080971 0.00415027 0.03225768] [0.44919029 0.99584973 0.03225768] [0.80080971 0.24584973 0.28225768] [0.69919029 0.25415027 0.28225768] [0.69919029 0.24584973 0.21774232] [0.80080971 0.25415027 0.21774232] [0.44919029 0.50415027 0.46774232] [0.55080971 0.49584973 0.46774232] [0.55080971 0.50415027 0.53225768] [0.44919029 0.49584973 0.53225768] [0.80080971 0.74584973 0.78225768] [0.69919029 0.75415027 0.78225768] [0.69919029 0.74584973 0.71774232] [0.80080971 0.75415027 0.71774232] [0.94919029 0.00415027 0.46774232] [0.05080971 0.99584973 0.46774232] [0.05080971 0.00415027 0.53225768] [0.94919029 0.99584973 0.53225768] [0.30080971 0.24584973 0.78225768] [0.19919029 0.25415027 0.78225768] [0.19919029 0.24584973 0.71774232] [0.30080971 0.25415027 0.71774232] [0.94919029 0.50415027 0.96774232] [0.05080971 0.49584973 0.96774232] [0.05080971 0.50415027 0.03225768] [0.94919029 0.49584973 0.03225768] [0.30080971 0.74584973 0.28225768] [0.19919029 0.75415027 0.28225768] [0.19919029 0.74584973 0.21774232] [0.30080971 0.75415027 0.21774232] [0.78418196 0.69964831 0.87574824] [0.21581804 0.30035169 0.87574824] [0.21581804 0.69964831 0.12425176] [0.78418196 0.30035169 0.12425176] [0.46581804 0.55035169 0.37425176] [0.03418196 0.94964831 0.37425176] [0.03418196 0.55035169 0.12574824] [0.46581804 0.94964831 0.12574824] [0.78418196 0.19964831 0.37574824] [0.21581804 0.80035169 0.37574824] [0.21581804 0.19964831 0.62425176] [0.78418196 0.80035169 0.62425176] [0.46581804 0.05035169 0.87425176] [0.03418196 0.44964831 0.87425176] [0.03418196 0.05035169 0.62574824] [0.46581804 0.44964831 0.62574824] [0.28418196 0.69964831 0.37574824] [0.71581804 0.30035169 0.37574824] [0.71581804 0.69964831 0.62425176] [0.28418196 0.30035169 0.62425176] [0.96581804 0.55035169 0.87425176] [0.53418196 0.94964831 0.87425176] [0.53418196 0.55035169 0.62574824] [0.96581804 0.94964831 0.62574824] [0.28418196 0.19964831 0.87574824] [0.71581804 0.80035169 0.87574824] [0.71581804 0.19964831 0.12425176] [0.28418196 0.80035169 0.12425176] [0.96581804 0.05035169 0.37425176] [0.53418196 0.44964831 0.37425176] [0.53418196 0.05035169 0.12574824] [0.96581804 0.44964831 0.12574824] [0.79791553 0.98797744 0.03227657] [0.20208447 0.01202256 0.03227657] [0.20208447 0.98797744 0.96772343] [0.79791553 0.01202256 0.96772343] [0.45208447 0.26202256 0.21772343] [0.04791553 0.23797744 0.21772343] [0.04791553 0.26202256 0.28227657] [0.45208447 0.23797744 0.28227657] [0.79791553 0.48797744 0.53227657] [0.20208447 0.51202256 0.53227657] [0.20208447 0.48797744 0.46772343] [0.79791553 0.51202256 0.46772343] [0.45208447 0.76202256 0.71772343] [0.04791553 0.73797744 0.71772343] [0.04791553 0.76202256 0.78227657] [0.45208447 0.73797744 0.78227657] [0.29791553 0.98797744 0.53227657] [0.70208447 0.01202256 0.53227657] [0.70208447 0.98797744 0.46772343] [0.29791553 0.01202256 0.46772343] [0.95208447 0.26202256 0.71772343] [0.54791553 0.23797744 0.71772343] [0.54791553 0.26202256 0.78227657] [0.95208447 0.23797744 0.78227657] [0.29791553 0.48797744 0.03227657] [0.70208447 0.51202256 0.03227657] [0.70208447 0.48797744 0.96772343] [0.29791553 0.51202256 0.96772343] [0.95208447 0.76202256 0.21772343] [0.54791553 0.73797744 0.21772343] [0.54791553 0.76202256 0.28227657] [0.95208447 0.73797744 0.28227657]] cellpar = Cell([34.5908933251802, 2.4595579848142854, 36.546102073891056]) forces = [[-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-2.88938672e-03 4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 3.29817988e-03] [ 2.88938672e-03 -4.51879700e-03 3.29817988e-03] [-2.88938672e-03 4.51879700e-03 3.29817988e-03] [-2.88938672e-03 -4.51879700e-03 -3.29817988e-03] [ 2.88938672e-03 4.51879700e-03 -3.29817988e-03] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-1.92502304e-02 4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 3.46164241e-04] [ 1.92502304e-02 -4.58787879e-03 3.46164241e-04] [-1.92502304e-02 4.58787879e-03 3.46164241e-04] [-1.92502304e-02 -4.58787879e-03 -3.46164241e-04] [ 1.92502304e-02 4.58787879e-03 -3.46164241e-04] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 -2.24681255e-03] [ 6.61375768e-03 5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 -5.91093939e-04 -2.24681255e-03] [-6.61375768e-03 5.91093939e-04 2.24681255e-03] [ 6.61375768e-03 -5.91093939e-04 2.24681255e-03] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 -1.75567064e-05] [ 2.84149214e-03 1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 -1.02188814e-04 -1.75567064e-05] [-2.84149214e-03 1.02188814e-04 1.75567064e-05] [ 2.84149214e-03 -1.02188814e-04 1.75567064e-05]] stress = [-0.00055883 0.00036137 -0.00061582 0. 0. 0. ] energy per atom = -2.436295655678752 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.66870029 0.77167387 0.67449586] [0.58586129 0.3395873 0.05003906] [0.63819146 0.42947532 0.12059664] [0.70986836 0.34314385 0.9949365 ]] spacegroup = 70 cell = [[12.3489, 0, 0], [0, 9.6149, 0], [0, 0, 25.0129]] ========================================= Step Time Energy fmax BFGS: 0 02:03:19 -334.733662 2.577821 BFGS: 1 02:03:19 -344.089864 2.724768 BFGS: 2 02:03:19 -357.298747 3.981360 BFGS: 3 02:03:19 -353.832533 3.163396 BFGS: 4 02:03:19 -359.215957 2.283276 BFGS: 5 02:03:19 -360.916045 2.422736 BFGS: 6 02:03:19 -363.421102 3.249189 BFGS: 7 02:03:20 -363.557519 2.134157 BFGS: 8 02:03:20 -365.976385 1.492930 BFGS: 9 02:03:20 -367.110619 1.897365 BFGS: 10 02:03:20 -367.868030 1.149991 BFGS: 11 02:03:20 -368.709081 0.857545 BFGS: 12 02:03:20 -369.298033 1.379288 BFGS: 13 02:03:20 -369.526264 0.343168 BFGS: 14 02:03:21 -369.533280 0.590098 BFGS: 15 02:03:21 -369.603546 0.341031 BFGS: 16 02:03:21 -369.626117 0.289840 BFGS: 17 02:03:21 -369.738896 0.357442 BFGS: 18 02:03:21 -369.822253 0.330632 BFGS: 19 02:03:21 -369.859207 0.177929 BFGS: 20 02:03:21 -369.934148 0.232012 BFGS: 21 02:03:22 -369.973621 0.250981 BFGS: 22 02:03:22 -370.014521 0.212303 BFGS: 23 02:03:22 -370.076559 0.168789 BFGS: 24 02:03:22 -370.123528 0.135881 BFGS: 25 02:03:22 -370.136836 0.142366 BFGS: 26 02:03:22 -370.148043 0.160402 BFGS: 27 02:03:23 -370.156476 0.176828 BFGS: 28 02:03:23 -370.200119 0.154456 BFGS: 29 02:03:23 -370.170625 0.162015 BFGS: 30 02:03:23 -370.176737 0.172640 BFGS: 31 02:03:23 -370.185095 0.157623 BFGS: 32 02:03:23 -370.227241 0.146397 BFGS: 33 02:03:23 -370.200418 0.114517 BFGS: 34 02:03:23 -370.242453 0.091647 BFGS: 35 02:03:24 -370.239277 0.123101 BFGS: 36 02:03:24 -370.255524 0.129251 BFGS: 37 02:03:24 -370.265347 0.118782 BFGS: 38 02:03:24 -370.276133 0.100374 BFGS: 39 02:03:24 -370.288981 0.119341 BFGS: 40 02:03:24 -370.298180 0.138246 BFGS: 41 02:03:24 -370.306857 0.148465 BFGS: 42 02:03:24 -370.315147 0.155792 BFGS: 43 02:03:24 -370.323090 0.159326 BFGS: 44 02:03:24 -370.330691 0.160317 BFGS: 45 02:03:24 -370.337947 0.158957 BFGS: 46 02:03:24 -370.344853 0.155734 BFGS: 47 02:03:24 -370.351147 0.150895 BFGS: 48 02:03:25 -370.357367 0.146820 BFGS: 49 02:03:25 -370.363074 0.135132 BFGS: 50 02:03:25 -370.369210 0.117409 BFGS: 51 02:03:25 -370.374683 0.104429 BFGS: 52 02:03:25 -370.379619 0.090338 BFGS: 53 02:03:25 -370.384075 0.077721 BFGS: 54 02:03:25 -370.388172 0.064319 BFGS: 55 02:03:25 -370.392006 0.056238 BFGS: 56 02:03:25 -370.395249 0.054467 BFGS: 57 02:03:26 -370.397378 0.042855 BFGS: 58 02:03:26 -370.399022 0.037008 BFGS: 59 02:03:26 -370.401198 0.039704 BFGS: 60 02:03:26 -370.404467 0.036656 BFGS: 61 02:03:26 -370.404314 0.036562 BFGS: 62 02:03:26 -370.405052 0.041483 BFGS: 63 02:03:26 -370.405458 0.049213 BFGS: 64 02:03:26 -370.407118 0.078183 BFGS: 65 02:03:26 -370.409343 0.056250 BFGS: 66 02:03:26 -370.411026 0.050599 BFGS: 67 02:03:27 -370.413808 0.030395 BFGS: 68 02:03:27 -370.414582 0.039197 BFGS: 69 02:03:27 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-370.502889 0.016034 BFGS: 7444 02:13:01 -370.502918 0.015949 BFGS: 7445 02:13:01 -370.504375 0.006018 BFGS: 7446 02:13:01 -370.504406 0.005300 BFGS: 7447 02:13:01 -370.502889 0.016031 BFGS: 7448 02:13:01 -370.504407 0.003822 BFGS: 7449 02:13:01 -370.504404 0.005288 BFGS: 7450 02:13:01 -370.504411 0.003785 BFGS: 7451 02:13:02 -370.504410 0.005351 BFGS: 7452 02:13:02 -370.504411 0.003778 BFGS: 7453 02:13:02 -370.504411 0.005364 BFGS: 7454 02:13:02 -370.504411 0.003778 BFGS: 7455 02:13:02 -370.504411 0.003777 BFGS: 7456 02:13:02 -370.504393 0.005490 BFGS: 7457 02:13:02 -370.504408 0.005340 BFGS: 7458 02:13:02 -370.502889 0.015948 BFGS: 7459 02:13:02 -370.504407 0.003806 BFGS: 7460 02:13:02 -370.504405 0.005326 BFGS: 7461 02:13:02 -370.504410 0.003789 BFGS: 7462 02:13:02 -370.504411 0.005365 BFGS: 7463 02:13:02 -370.504411 0.003786 BFGS: 7464 02:13:03 -370.504411 0.003783 BFGS: 7465 02:13:03 -370.504393 0.005490 BFGS: 7466 02:13:03 -370.504408 0.005343 BFGS: 7467 02:13:03 -370.502889 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-370.502888 0.016030 BFGS: 7517 02:13:07 -370.504407 0.003823 BFGS: 7518 02:13:07 -370.504404 0.005286 BFGS: 7519 02:13:07 -370.504411 0.003785 BFGS: 7520 02:13:07 -370.504410 0.005350 BFGS: 7521 02:13:07 -370.504411 0.003778 BFGS: 7522 02:13:07 -370.504411 0.005364 BFGS: 7523 02:13:07 -370.504411 0.003777 BFGS: 7524 02:13:07 -370.504411 0.003777 BFGS: 7525 02:13:07 -370.504392 0.005510 BFGS: 7526 02:13:07 -370.504407 0.005338 BFGS: 7527 02:13:07 -370.502888 0.015953 BFGS: 7528 02:13:07 -370.504407 0.003808 BFGS: 7529 02:13:07 -370.504404 0.005322 BFGS: 7530 02:13:08 -370.504411 0.003789 BFGS: 7531 02:13:08 -370.504411 0.005364 BFGS: 7532 02:13:08 -370.504411 0.003786 BFGS: 7533 02:13:08 -370.504411 0.003783 BFGS: 7534 02:13:08 -370.504393 0.005509 BFGS: 7535 02:13:08 -370.504408 0.005341 BFGS: 7536 02:13:08 -370.502888 0.015977 BFGS: 7537 02:13:08 -370.504406 0.003816 BFGS: 7538 02:13:08 -370.504404 0.005322 BFGS: 7539 02:13:08 -370.504410 0.003794 BFGS: 7540 02:13:08 -370.504411 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-370.504406 0.005272 BFGS: 8539 02:14:23 -370.502870 0.016067 BFGS: 8540 02:14:23 -370.502914 0.015938 BFGS: 8541 02:14:23 -370.504363 0.006173 BFGS: 8542 02:14:23 -370.504406 0.005269 BFGS: 8543 02:14:23 -370.502870 0.016060 BFGS: 8544 02:14:23 -370.502914 0.015936 BFGS: 8545 02:14:23 -370.504362 0.006174 BFGS: 8546 02:14:23 -370.504405 0.005267 BFGS: 8547 02:14:23 -370.502870 0.016055 BFGS: 8548 02:14:24 -370.502914 0.015935 BFGS: 8549 02:14:24 -370.504362 0.006174 BFGS: 8550 02:14:24 -370.504405 0.005266 BFGS: 8551 02:14:24 -370.502870 0.016051 BFGS: 8552 02:14:24 -370.502914 0.015934 BFGS: 8553 02:14:24 -370.504362 0.006174 BFGS: 8554 02:14:24 -370.504405 0.005265 BFGS: 8555 02:14:24 -370.502870 0.016047 BFGS: 8556 02:14:24 -370.504403 0.003832 BFGS: 8557 02:14:24 -370.504396 0.005374 BFGS: 8558 02:14:24 -370.504410 0.003761 BFGS: 8559 02:14:24 -370.504409 0.005307 BFGS: 8560 02:14:24 -370.504411 0.003750 BFGS: 8561 02:14:24 -370.504411 0.005331 BFGS: 8562 02:14:25 -370.504412 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-370.504411 0.005328 BFGS: 8758 02:14:38 -370.504412 0.005338 BFGS: 8759 02:14:38 -370.502863 0.016185 BFGS: 8760 02:14:38 -370.502910 0.015969 BFGS: 8761 02:14:38 -370.504365 0.006144 BFGS: 8762 02:14:38 -370.504406 0.005269 BFGS: 8763 02:14:38 -370.502864 0.016160 BFGS: 8764 02:14:38 -370.502912 0.015950 BFGS: 8765 02:14:39 -370.504361 0.006224 BFGS: 8766 02:14:39 -370.504405 0.005249 BFGS: 8767 02:14:39 -370.502867 0.016140 BFGS: 8768 02:14:39 -370.502913 0.015947 BFGS: 8769 02:14:39 -370.504360 0.006255 BFGS: 8770 02:14:39 -370.504404 0.005240 BFGS: 8771 02:14:39 -370.502868 0.016128 BFGS: 8772 02:14:39 -370.504403 0.003857 BFGS: 8773 02:14:39 -370.504396 0.005379 BFGS: 8774 02:14:39 -370.504410 0.003765 BFGS: 8775 02:14:39 -370.504409 0.005299 BFGS: 8776 02:14:39 -370.504411 0.003750 BFGS: 8777 02:14:39 -370.504411 0.005329 BFGS: 8778 02:14:39 -370.504412 0.005339 BFGS: 8779 02:14:40 -370.502862 0.016175 BFGS: 8780 02:14:40 -370.502910 0.015966 BFGS: 8781 02:14:40 -370.504365 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-370.504410 0.003769 BFGS: 8831 02:14:43 -370.504409 0.005306 BFGS: 8832 02:14:43 -370.504411 0.003755 BFGS: 8833 02:14:43 -370.504411 0.005334 BFGS: 8834 02:14:43 -370.504412 0.003753 BFGS: 8835 02:14:43 -370.504411 0.005342 BFGS: 8836 02:14:44 -370.504412 0.005345 BFGS: 8837 02:14:44 -370.502860 0.016283 BFGS: 8838 02:14:44 -370.502909 0.016000 BFGS: 8839 02:14:44 -370.504365 0.006189 BFGS: 8840 02:14:44 -370.504406 0.005262 BFGS: 8841 02:14:44 -370.502863 0.016237 BFGS: 8842 02:14:44 -370.502912 0.015970 BFGS: 8843 02:14:44 -370.504360 0.006277 BFGS: 8844 02:14:44 -370.504404 0.005235 BFGS: 8845 02:14:44 -370.502866 0.016204 BFGS: 8846 02:14:44 -370.502913 0.015956 BFGS: 8847 02:14:44 -370.504358 0.006309 BFGS: 8848 02:14:44 -370.504404 0.005225 BFGS: 8849 02:14:44 -370.502867 0.016185 BFGS: 8850 02:14:45 -370.504403 0.003876 BFGS: 8851 02:14:45 -370.504396 0.005386 BFGS: 8852 02:14:45 -370.504410 0.003769 BFGS: 8853 02:14:45 -370.504409 0.005295 BFGS: 8854 02:14:45 -370.504411 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-370.504360 0.006239 BFGS: 8904 02:14:48 -370.504404 0.005242 BFGS: 8905 02:14:48 -370.502865 0.016143 BFGS: 8906 02:14:48 -370.502913 0.015948 BFGS: 8907 02:14:49 -370.504357 0.006277 BFGS: 8908 02:14:49 -370.504403 0.005232 BFGS: 8909 02:14:49 -370.502867 0.016132 BFGS: 8910 02:14:49 -370.504403 0.003856 BFGS: 8911 02:14:49 -370.504396 0.005371 BFGS: 8912 02:14:49 -370.504410 0.003765 BFGS: 8913 02:14:49 -370.504408 0.005299 BFGS: 8914 02:14:49 -370.504411 0.003751 BFGS: 8915 02:14:49 -370.504411 0.005329 BFGS: 8916 02:14:49 -370.504411 0.005339 BFGS: 8917 02:14:49 -370.502857 0.016193 BFGS: 8918 02:14:49 -370.502909 0.015970 BFGS: 8919 02:14:49 -370.504364 0.006137 BFGS: 8920 02:14:49 -370.504406 0.005269 BFGS: 8921 02:14:49 -370.502862 0.016157 BFGS: 8922 02:14:50 -370.502912 0.015950 BFGS: 8923 02:14:50 -370.504359 0.006235 BFGS: 8924 02:14:50 -370.504404 0.005244 BFGS: 8925 02:14:50 -370.502865 0.016136 BFGS: 8926 02:14:50 -370.502913 0.015947 BFGS: 8927 02:14:50 -370.504357 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-370.502910 0.015946 BFGS: 9561 02:15:33 -370.504351 0.006248 BFGS: 9562 02:15:33 -370.504401 0.005238 BFGS: 9563 02:15:33 -370.502857 0.016100 BFGS: 9564 02:15:33 -370.504402 0.003851 BFGS: 9565 02:15:34 -370.504395 0.005320 BFGS: 9566 02:15:34 -370.504410 0.003777 BFGS: 9567 02:15:34 -370.504408 0.005316 BFGS: 9568 02:15:34 -370.504411 0.003764 BFGS: 9569 02:15:34 -370.504411 0.005343 BFGS: 9570 02:15:34 -370.504411 0.005352 BFGS: 9571 02:15:34 -370.502839 0.016177 BFGS: 9572 02:15:34 -370.502904 0.015966 BFGS: 9573 02:15:34 -370.504359 0.006104 BFGS: 9574 02:15:34 -370.504404 0.005274 BFGS: 9575 02:15:34 -370.502851 0.016122 BFGS: 9576 02:15:34 -370.502910 0.015946 BFGS: 9577 02:15:34 -370.504351 0.006249 BFGS: 9578 02:15:34 -370.504401 0.005237 BFGS: 9579 02:15:34 -370.502857 0.016100 BFGS: 9580 02:15:35 -370.502913 0.015944 BFGS: 9581 02:15:35 -370.504347 0.006317 BFGS: 9582 02:15:35 -370.504399 0.005225 BFGS: 9583 02:15:35 -370.502860 0.016090 BFGS: 9584 02:15:35 -370.504403 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-370.502910 0.015945 BFGS: 9853 02:15:53 -370.504347 0.006261 BFGS: 9854 02:15:53 -370.504399 0.005232 BFGS: 9855 02:15:53 -370.502854 0.016089 BFGS: 9856 02:15:53 -370.504402 0.003849 BFGS: 9857 02:15:53 -370.504394 0.005308 BFGS: 9858 02:15:53 -370.504410 0.003779 BFGS: 9859 02:15:54 -370.504408 0.005318 BFGS: 9860 02:15:54 -370.504411 0.003766 BFGS: 9861 02:15:54 -370.504410 0.005345 BFGS: 9862 02:15:54 -370.504411 0.005354 BFGS: 9863 02:15:54 -370.502832 0.016167 BFGS: 9864 02:15:54 -370.502903 0.015964 BFGS: 9865 02:15:54 -370.504356 0.006105 BFGS: 9866 02:15:54 -370.504403 0.005272 BFGS: 9867 02:15:54 -370.502847 0.016112 BFGS: 9868 02:15:54 -370.502910 0.015945 BFGS: 9869 02:15:54 -370.504347 0.006261 BFGS: 9870 02:15:54 -370.504399 0.005232 BFGS: 9871 02:15:54 -370.502853 0.016089 BFGS: 9872 02:15:54 -370.502913 0.015943 BFGS: 9873 02:15:54 -370.504343 0.006337 BFGS: 9874 02:15:55 -370.504397 0.005249 BFGS: 9875 02:15:55 -370.502857 0.016079 BFGS: 9876 02:15:55 -370.504403 0.003838 BFGS: 9877 02:15:55 -370.504393 0.005321 BFGS: 9878 02:15:55 -370.504410 0.003772 BFGS: 9879 02:15:55 -370.504407 0.005311 BFGS: 9880 02:15:55 -370.504411 0.005349 BFGS: 9881 02:15:55 -370.502832 0.016134 BFGS: 9882 02:15:55 -370.502903 0.015953 BFGS: 9883 02:15:55 -370.504355 0.006097 BFGS: 9884 02:15:55 -370.504403 0.005272 BFGS: 9885 02:15:55 -370.502847 0.016088 BFGS: 9886 02:15:55 -370.502910 0.015942 BFGS: 9887 02:15:55 -370.504347 0.006253 BFGS: 9888 02:15:56 -370.504399 0.005233 BFGS: 9889 02:15:56 -370.502853 0.016070 BFGS: 9890 02:15:56 -370.504402 0.003842 BFGS: 9891 02:15:56 -370.504394 0.005305 BFGS: 9892 02:15:56 -370.504410 0.003776 BFGS: 9893 02:15:56 -370.504408 0.005318 BFGS: 9894 02:15:56 -370.504411 0.003765 BFGS: 9895 02:15:56 -370.504410 0.005344 BFGS: 9896 02:15:56 -370.504411 0.005353 BFGS: 9897 02:15:56 -370.502832 0.016153 BFGS: 9898 02:15:56 -370.502903 0.015960 BFGS: 9899 02:15:56 -370.504355 0.006100 BFGS: 9900 02:15:56 -370.504403 0.005273 BFGS: 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-370.504408 0.005319 BFGS: 9926 02:15:58 -370.504411 0.003767 BFGS: 9927 02:15:58 -370.504410 0.005346 BFGS: 9928 02:15:58 -370.504411 0.005355 BFGS: 9929 02:15:58 -370.502831 0.016161 BFGS: 9930 02:15:58 -370.502902 0.015963 BFGS: 9931 02:15:58 -370.504355 0.006103 BFGS: 9932 02:15:59 -370.504403 0.005272 BFGS: 9933 02:15:59 -370.502846 0.016106 BFGS: 9934 02:15:59 -370.502910 0.015945 BFGS: 9935 02:15:59 -370.504346 0.006262 BFGS: 9936 02:15:59 -370.504399 0.005232 BFGS: 9937 02:15:59 -370.502853 0.016084 BFGS: 9938 02:15:59 -370.504402 0.003848 BFGS: 9939 02:15:59 -370.504394 0.005305 BFGS: 9940 02:15:59 -370.504410 0.003779 BFGS: 9941 02:15:59 -370.504408 0.005319 BFGS: 9942 02:15:59 -370.504411 0.003767 BFGS: 9943 02:15:59 -370.504410 0.005346 BFGS: 9944 02:15:59 -370.504411 0.005355 BFGS: 9945 02:15:59 -370.502831 0.016162 BFGS: 9946 02:15:59 -370.502902 0.015963 BFGS: 9947 02:16:00 -370.504355 0.006104 BFGS: 9948 02:16:00 -370.504403 0.005272 BFGS: 9949 02:16:00 -370.502845 0.016106 BFGS: 9950 02:16:00 -370.502910 0.015945 BFGS: 9951 02:16:00 -370.504346 0.006263 BFGS: 9952 02:16:00 -370.504399 0.005231 BFGS: 9953 02:16:00 -370.502852 0.016084 BFGS: 9954 02:16:00 -370.504402 0.003848 BFGS: 9955 02:16:00 -370.504394 0.005304 BFGS: 9956 02:16:00 -370.504410 0.003779 BFGS: 9957 02:16:00 -370.504408 0.005320 BFGS: 9958 02:16:00 -370.504411 0.003767 BFGS: 9959 02:16:00 -370.504410 0.005346 BFGS: 9960 02:16:00 -370.504411 0.005355 BFGS: 9961 02:16:00 -370.502830 0.016162 BFGS: 9962 02:16:01 -370.502902 0.015963 BFGS: 9963 02:16:01 -370.504355 0.006104 BFGS: 9964 02:16:01 -370.504403 0.005272 BFGS: 9965 02:16:01 -370.502845 0.016106 BFGS: 9966 02:16:01 -370.502909 0.015945 BFGS: 9967 02:16:01 -370.504346 0.006264 BFGS: 9968 02:16:01 -370.504398 0.005230 BFGS: 9969 02:16:01 -370.502852 0.016084 BFGS: 9970 02:16:01 -370.504402 0.003848 BFGS: 9971 02:16:01 -370.504394 0.005304 BFGS: 9972 02:16:01 -370.504410 0.003779 BFGS: 9973 02:16:01 -370.504408 0.005320 BFGS: 9974 02:16:01 -370.504411 0.003767 BFGS: 9975 02:16:01 -370.504410 0.005346 BFGS: 9976 02:16:02 -370.504411 0.005355 BFGS: 9977 02:16:02 -370.502830 0.016162 BFGS: 9978 02:16:02 -370.502902 0.015963 BFGS: 9979 02:16:02 -370.504354 0.006104 BFGS: 9980 02:16:02 -370.504403 0.005272 BFGS: 9981 02:16:02 -370.502845 0.016106 BFGS: 9982 02:16:02 -370.502909 0.015945 BFGS: 9983 02:16:02 -370.504345 0.006265 BFGS: 9984 02:16:02 -370.504398 0.005230 BFGS: 9985 02:16:02 -370.502852 0.016084 BFGS: 9986 02:16:02 -370.504402 0.003848 BFGS: 9987 02:16:02 -370.504394 0.005303 BFGS: 9988 02:16:02 -370.504410 0.003780 BFGS: 9989 02:16:02 -370.504408 0.005320 BFGS: 9990 02:16:02 -370.504411 0.003767 BFGS: 9991 02:16:03 -370.504410 0.005346 BFGS: 9992 02:16:03 -370.504411 0.005355 BFGS: 9993 02:16:03 -370.502830 0.016162 BFGS: 9994 02:16:03 -370.502902 0.015963 BFGS: 9995 02:16:03 -370.504354 0.006105 BFGS: 9996 02:16:03 -370.504403 0.005271 BFGS: 9997 02:16:03 -370.502845 0.016106 BFGS: 9998 02:16:03 -370.502909 0.015945 BFGS: 9999 02:16:03 -370.504345 0.006266 BFGS: 10000 02:16:03 -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 02:16:10 -335.365338 2.574828 BFGS: 1 02:16:10 -346.033424 2.746030 BFGS: 2 02:16:10 -361.413396 2.685012 BFGS: 3 02:16:10 -353.283252 4.501227 BFGS: 4 02:16:10 -362.913490 2.822547 BFGS: 5 02:16:10 -360.317683 3.031917 BFGS: 6 02:16:10 -365.608543 2.679632 BFGS: 7 02:16:10 -358.922473 4.417168 BFGS: 8 02:16:10 -367.617922 2.804156 BFGS: 9 02:16:10 -363.254766 2.793804 BFGS: 10 02:16:11 -366.557282 2.500775 BFGS: 11 02:16:11 -360.742186 4.192265 BFGS: 12 02:16:11 -368.582601 2.189255 BFGS: 13 02:16:11 -365.728835 2.879399 BFGS: 14 02:16:11 -368.693057 2.316142 BFGS: 15 02:16:11 -359.839998 4.065852 BFGS: 16 02:16:11 -367.810228 3.791777 BFGS: 17 02:16:11 -362.917491 2.997113 BFGS: 18 02:16:11 -367.134792 2.713841 BFGS: 19 02:16:11 -363.047423 3.989444 BFGS: 20 02:16:11 -369.544875 1.522642 BFGS: 21 02:16:11 -368.252172 2.936145 BFGS: 22 02:16:11 -369.717351 0.816756 BFGS: 23 02:16:11 -369.727465 1.170111 BFGS: 24 02:16:12 -369.843844 0.231894 BFGS: 25 02:16:12 -369.876338 0.114924 BFGS: 26 02:16:12 -369.928618 0.184164 BFGS: 27 02:16:12 -369.936528 0.151090 BFGS: 28 02:16:12 -369.965502 0.121611 BFGS: 29 02:16:12 -369.961980 0.206427 BFGS: 30 02:16:12 -369.975615 0.303165 BFGS: 31 02:16:12 -369.985132 0.355293 BFGS: 32 02:16:12 -370.017782 0.369494 BFGS: 33 02:16:12 -370.068740 0.347499 BFGS: 34 02:16:12 -370.101449 0.306297 BFGS: 35 02:16:12 -370.132407 0.263110 BFGS: 36 02:16:12 -370.158942 0.217089 BFGS: 37 02:16:12 -370.178985 0.177368 BFGS: 38 02:16:12 -370.189498 0.155531 BFGS: 39 02:16:13 -370.198766 0.088647 BFGS: 40 02:16:13 -370.203231 0.073498 BFGS: 41 02:16:13 -370.207134 0.067629 BFGS: 42 02:16:13 -370.212874 0.107163 BFGS: 43 02:16:13 -370.221286 0.155607 BFGS: 44 02:16:13 -370.229677 0.166183 BFGS: 45 02:16:13 -370.235010 0.078532 BFGS: 46 02:16:13 -370.240306 0.098820 BFGS: 47 02:16:13 -370.244187 0.140211 BFGS: 48 02:16:13 -370.256060 0.208330 BFGS: 49 02:16:13 -370.267700 0.230292 BFGS: 50 02:16:13 -370.279218 0.234221 BFGS: 51 02:16:13 -370.291372 0.220260 BFGS: 52 02:16:13 -370.297364 0.209555 BFGS: 53 02:16:14 -370.318811 0.108419 BFGS: 54 02:16:14 -370.324157 0.107458 BFGS: 55 02:16:14 -370.330715 0.140053 BFGS: 56 02:16:14 -370.335601 0.149765 BFGS: 57 02:16:14 -370.340493 0.131963 BFGS: 58 02:16:14 -370.351898 0.090498 BFGS: 59 02:16:14 -370.357196 0.085324 BFGS: 60 02:16:14 -370.360080 0.075327 BFGS: 61 02:16:14 -370.363005 0.067484 BFGS: 62 02:16:14 -370.366445 0.104020 BFGS: 63 02:16:14 -370.368773 0.079406 BFGS: 64 02:16:14 -370.371286 0.091705 BFGS: 65 02:16:14 -370.372506 0.091889 BFGS: 66 02:16:14 -370.379296 0.090612 BFGS: 67 02:16:14 -370.382033 0.139584 BFGS: 68 02:16:15 -370.387057 0.154760 BFGS: 69 02:16:15 -370.392327 0.155408 BFGS: 70 02:16:15 -370.397330 0.149945 BFGS: 71 02:16:15 -370.403742 0.134260 BFGS: 72 02:16:15 -370.409534 0.117484 BFGS: 73 02:16:15 -370.414968 0.102783 BFGS: 74 02:16:15 -370.420168 0.088587 BFGS: 75 02:16:15 -370.425106 0.074991 BFGS: 76 02:16:15 -370.429857 0.067186 BFGS: 77 02:16:15 -370.434455 0.060569 BFGS: 78 02:16:15 -370.438913 0.054962 BFGS: 79 02:16:15 -370.443185 0.050139 BFGS: 80 02:16:15 -370.457937 0.046180 BFGS: 81 02:16:15 -370.433669 0.041982 BFGS: 82 02:16:16 -370.435116 0.028179 BFGS: 83 02:16:16 -370.436111 0.012785 BFGS: 84 02:16:16 -370.436742 0.017939 BFGS: 85 02:16:16 -370.437426 0.018039 BFGS: 86 02:16:16 -370.437637 0.016987 BFGS: 87 02:16:16 -370.437772 0.011521 BFGS: 88 02:16:16 -370.437968 0.008417 BFGS: 89 02:16:16 -370.438046 0.009709 BFGS: 90 02:16:16 -370.465271 0.021421 BFGS: 91 02:16:16 -370.465577 0.014641 BFGS: 92 02:16:16 -370.437837 0.016397 BFGS: 93 02:16:16 -370.438092 0.008989 BFGS: 94 02:16:16 -370.438270 0.004535 BFGS: 95 02:16:16 -370.465553 0.016906 BFGS: 96 02:16:17 -370.437842 0.020408 BFGS: 97 02:16:17 -370.437969 0.046677 BFGS: 98 02:16:17 -370.438315 0.010975 BFGS: 99 02:16:17 -370.438364 0.006887 BFGS: 100 02:16:17 -370.438402 0.005880 BFGS: 101 02:16:17 -370.438128 0.019718 BFGS: 102 02:16:17 -370.438706 0.006787 BFGS: 103 02:16:17 -370.438979 0.007110 BFGS: 104 02:16:17 -370.441033 0.017467 BFGS: 105 02:16:17 -370.457523 0.077063 BFGS: 106 02:16:17 -370.458532 0.035551 BFGS: 107 02:16:17 -370.460279 0.055078 BFGS: 108 02:16:17 -370.461340 0.065564 BFGS: 109 02:16:17 -370.462705 0.035159 BFGS: 110 02:16:18 -370.463176 0.017528 BFGS: 111 02:16:18 -370.463550 0.014223 BFGS: 112 02:16:18 -370.463751 0.015612 BFGS: 113 02:16:18 -370.463884 0.013888 BFGS: 114 02:16:18 -370.463952 0.011395 BFGS: 115 02:16:18 -370.464024 0.008473 BFGS: 116 02:16:18 -370.464136 0.013090 BFGS: 117 02:16:18 -370.464355 0.018121 BFGS: 118 02:16:18 -370.463450 0.055729 BFGS: 119 02:16:18 -370.464607 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0.009471 BFGS: 145 02:16:20 -370.461623 0.027588 BFGS: 146 02:16:20 -370.464759 0.024159 BFGS: 147 02:16:20 -370.464641 0.007945 BFGS: 148 02:16:20 -370.465661 0.010029 BFGS: 149 02:16:20 -370.462540 0.026727 BFGS: 150 02:16:20 -370.465379 0.026473 BFGS: 151 02:16:20 -370.464209 0.009509 BFGS: 152 02:16:20 -370.465345 0.009544 BFGS: 153 02:16:20 -370.463091 0.027295 BFGS: 154 02:16:21 -370.466194 0.013497 BFGS: 155 02:16:21 -370.465263 0.024606 BFGS: 156 02:16:21 -370.465509 0.027854 BFGS: 157 02:16:21 -370.463890 0.010474 BFGS: 158 02:16:21 -370.465068 0.009328 BFGS: 159 02:16:21 -370.463526 0.027837 BFGS: 160 02:16:21 -370.465976 0.010330 BFGS: 161 02:16:21 -370.465440 0.027813 BFGS: 162 02:16:21 -370.466237 0.010163 BFGS: 163 02:16:21 -370.465791 0.024933 BFGS: 164 02:16:21 -370.466334 0.010057 BFGS: 165 02:16:21 -370.466370 0.013994 BFGS: 166 02:16:21 -370.465672 0.025329 BFGS: 167 02:16:21 -370.465845 0.022794 BFGS: 168 02:16:21 -370.466372 0.010331 BFGS: 169 02:16:22 -370.466464 0.010320 BFGS: 170 02:16:22 -370.464624 0.025576 BFGS: 171 02:16:22 -370.465654 0.026026 BFGS: 172 02:16:22 -370.466618 0.011994 BFGS: 173 02:16:22 -370.466406 0.026789 BFGS: 174 02:16:22 -370.466851 0.025514 BFGS: 175 02:16:22 -370.468017 0.013960 BFGS: 176 02:16:22 -370.469396 0.013245 BFGS: 177 02:16:22 -370.470985 0.011842 BFGS: 178 02:16:22 -370.472687 0.009949 BFGS: 179 02:16:22 -370.474449 0.018415 BFGS: 180 02:16:22 -370.476332 0.025717 BFGS: 181 02:16:22 -370.478255 0.028070 BFGS: 182 02:16:22 -370.480276 0.029543 BFGS: 183 02:16:22 -370.482379 0.030553 BFGS: 184 02:16:23 -370.484585 0.031401 BFGS: 185 02:16:23 -370.486896 0.032121 BFGS: 186 02:16:23 -370.468947 0.027650 BFGS: 187 02:16:23 -370.470738 0.021278 BFGS: 188 02:16:23 -370.473512 0.018757 BFGS: 189 02:16:23 -370.474988 0.018800 BFGS: 190 02:16:23 -370.476439 0.021057 BFGS: 191 02:16:23 -370.477832 0.023453 BFGS: 192 02:16:23 -370.479225 0.025939 BFGS: 193 02:16:23 -370.480047 0.026199 BFGS: 194 02:16:23 -370.481015 0.028248 BFGS: 195 02:16:23 -370.481777 0.029646 BFGS: 196 02:16:23 -370.482516 0.030269 BFGS: 197 02:16:23 -370.483016 0.037870 BFGS: 198 02:16:23 -370.483678 0.041826 BFGS: 199 02:16:24 -370.484262 0.037079 BFGS: 200 02:16:24 -370.483753 0.041435 BFGS: 201 02:16:24 -370.484616 0.039648 BFGS: 202 02:16:24 -370.485561 0.037444 BFGS: 203 02:16:24 -370.486330 0.025214 BFGS: 204 02:16:24 -370.487655 0.040053 BFGS: 205 02:16:24 -370.488503 0.034493 BFGS: 206 02:16:24 -370.488839 0.009542 BFGS: 207 02:16:24 -370.489041 0.009394 BFGS: 208 02:16:24 -370.488163 0.035236 BFGS: 209 02:16:24 -370.488472 0.025459 BFGS: 210 02:16:24 -370.488669 0.027276 BFGS: 211 02:16:24 -370.489309 0.009853 BFGS: 212 02:16:24 -370.487952 0.036967 BFGS: 213 02:16:25 -370.488765 0.022720 BFGS: 214 02:16:25 -370.487843 0.038902 BFGS: 215 02:16:25 -370.489026 0.014191 BFGS: 216 02:16:25 -370.488256 0.030184 BFGS: 217 02:16:25 -370.489546 0.009175 BFGS: 218 02:16:25 -370.489602 0.007446 BFGS: 219 02:16:25 -370.488710 0.021345 BFGS: 220 02:16:25 -370.488867 0.021514 BFGS: 221 02:16:25 -370.483679 0.065397 BFGS: 222 02:16:25 -370.488677 0.024561 BFGS: 223 02:16:25 -370.488962 0.031312 BFGS: 224 02:16:25 -370.489381 0.014261 BFGS: 225 02:16:25 -370.489621 0.008082 BFGS: 226 02:16:25 -370.488194 0.038648 BFGS: 227 02:16:25 -370.489869 0.007235 BFGS: 228 02:16:26 -370.490001 0.007906 BFGS: 229 02:16:26 -370.486086 0.042279 BFGS: 230 02:16:26 -370.489116 0.023902 BFGS: 231 02:16:26 -370.488727 0.017771 BFGS: 232 02:16:26 -370.489466 0.008637 BFGS: 233 02:16:26 -370.488810 0.027461 BFGS: 234 02:16:26 -370.489903 0.007460 BFGS: 235 02:16:26 -370.490120 0.007328 BFGS: 236 02:16:26 -370.488645 0.024499 BFGS: 237 02:16:26 -370.489367 0.022873 BFGS: 238 02:16:26 -370.488506 0.011459 BFGS: 239 02:16:26 -370.489464 0.009796 BFGS: 240 02:16:26 -370.488597 0.022343 BFGS: 241 02:16:26 -370.490001 0.006800 BFGS: 242 02:16:26 -370.490252 0.006760 BFGS: 243 02:16:27 -370.487153 0.031168 BFGS: 244 02:16:27 -370.490340 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0.000010 BFGS: 9974 02:27:31 -370.493261 0.000010 BFGS: 9975 02:27:31 -370.493261 0.000010 BFGS: 9976 02:27:31 -370.493261 0.000010 BFGS: 9977 02:27:31 -370.493261 0.000010 BFGS: 9978 02:27:31 -370.493261 0.000010 BFGS: 9979 02:27:31 -370.493261 0.000010 BFGS: 9980 02:27:31 -370.493261 0.000010 BFGS: 9981 02:27:31 -370.493261 0.000010 BFGS: 9982 02:27:31 -370.493261 0.000010 BFGS: 9983 02:27:31 -370.493261 0.000010 BFGS: 9984 02:27:31 -370.493261 0.000010 BFGS: 9985 02:27:31 -370.493261 0.000010 BFGS: 9986 02:27:32 -370.493261 0.000010 BFGS: 9987 02:27:32 -370.493261 0.000010 BFGS: 9988 02:27:32 -370.493261 0.000010 BFGS: 9989 02:27:32 -370.493261 0.000010 BFGS: 9990 02:27:32 -370.493261 0.000010 BFGS: 9991 02:27:32 -370.493261 0.000010 BFGS: 9992 02:27:32 -370.493261 0.000010 BFGS: 9993 02:27:32 -370.493261 0.000010 BFGS: 9994 02:27:32 -370.493261 0.000010 BFGS: 9995 02:27:32 -370.493261 0.000010 BFGS: 9996 02:27:32 -370.493261 0.000010 BFGS: 9997 02:27:32 -370.493261 0.000010 BFGS: 9998 02:27:32 -370.493261 0.000010 BFGS: 9999 02:27:32 -370.493261 0.000010 BFGS: 10000 02:27:33 -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 0.56867922] [0.91182396 0.01428901 0.56867922] [0.91182396 0.48571099 0.93132078] [0.58817604 0.01428901 0.93132078] [0.66182396 0.26428901 0.18132078] [0.33817604 0.73571099 0.18132078] [0.33817604 0.26428901 0.81867922] [0.66182396 0.73571099 0.81867922] [0.58817604 0.98571099 0.06867922] [0.91182396 0.51428901 0.06867922] [0.91182396 0.98571099 0.43132078] [0.58817604 0.51428901 0.43132078] [0.16182396 0.76428901 0.18132078] [0.83817604 0.23571099 0.18132078] [0.83817604 0.76428901 0.81867922] [0.16182396 0.23571099 0.81867922] [0.08817604 0.48571099 0.06867922] [0.41182396 0.01428901 0.06867922] [0.41182396 0.48571099 0.43132078] [0.08817604 0.01428901 0.43132078] [0.16182396 0.26428901 0.68132078] [0.83817604 0.73571099 0.68132078] [0.83817604 0.26428901 0.31867922] [0.16182396 0.73571099 0.31867922] [0.08817604 0.98571099 0.56867922] [0.41182396 0.51428901 0.56867922] [0.41182396 0.98571099 0.93132078] [0.08817604 0.51428901 0.93132078] [0.56950481 0.33583354 0.05088054] [0.43049519 0.66416646 0.05088054] [0.43049519 0.33583354 0.94911946] [0.56950481 0.66416646 0.94911946] [0.68049519 0.91416646 0.19911946] [0.81950481 0.58583354 0.19911946] [0.81950481 0.91416646 0.30088054] [0.68049519 0.58583354 0.30088054] [0.56950481 0.83583354 0.55088054] [0.43049519 0.16416646 0.55088054] [0.43049519 0.83583354 0.44911946] [0.56950481 0.16416646 0.44911946] [0.68049519 0.41416646 0.69911946] [0.81950481 0.08583354 0.69911946] [0.81950481 0.41416646 0.80088054] [0.68049519 0.08583354 0.80088054] [0.06950481 0.33583354 0.55088054] [0.93049519 0.66416646 0.55088054] [0.93049519 0.33583354 0.44911946] [0.06950481 0.66416646 0.44911946] [0.18049519 0.91416646 0.69911946] [0.31950481 0.58583354 0.69911946] [0.31950481 0.91416646 0.80088054] [0.18049519 0.58583354 0.80088054] [0.06950481 0.83583354 0.05088054] [0.93049519 0.16416646 0.05088054] [0.93049519 0.83583354 0.94911946] [0.06950481 0.16416646 0.94911946] [0.18049519 0.41416646 0.19911946] [0.31950481 0.08583354 0.19911946] [0.31950481 0.41416646 0.30088054] [0.18049519 0.08583354 0.30088054] [0.61919655 0.42127992 0.12694261] [0.38080345 0.57872008 0.12694261] [0.38080345 0.42127992 0.87305739] [0.61919655 0.57872008 0.87305739] [0.63080345 0.82872008 0.12305739] [0.86919655 0.67127992 0.12305739] [0.86919655 0.82872008 0.37694261] [0.63080345 0.67127992 0.37694261] [0.61919655 0.92127992 0.62694261] [0.38080345 0.07872008 0.62694261] [0.38080345 0.92127992 0.37305739] [0.61919655 0.07872008 0.37305739] [0.63080345 0.32872008 0.62305739] [0.86919655 0.17127992 0.62305739] [0.86919655 0.32872008 0.87694261] [0.63080345 0.17127992 0.87694261] [0.11919655 0.42127992 0.62694261] [0.88080345 0.57872008 0.62694261] [0.88080345 0.42127992 0.37305739] [0.11919655 0.57872008 0.37305739] [0.13080345 0.82872008 0.62305739] [0.36919655 0.67127992 0.62305739] [0.36919655 0.82872008 0.87694261] [0.13080345 0.67127992 0.87694261] [0.11919655 0.92127992 0.12694261] [0.88080345 0.07872008 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 02:27:39 63.575054 6.209539 BFGS: 1 02:27:39 62.937929 6.196521 BFGS: 2 02:27:39 62.303821 6.183485 BFGS: 3 02:27:40 61.671802 6.170447 BFGS: 4 02:27:40 61.041474 6.156604 BFGS: 5 02:27:40 60.412533 6.143599 BFGS: 6 02:27:40 59.784863 6.130611 BFGS: 7 02:27:41 59.158371 6.117643 BFGS: 8 02:27:41 58.532995 6.104696 BFGS: 9 02:27:41 57.908695 6.091774 BFGS: 10 02:27:41 57.285441 6.078875 BFGS: 11 02:27:42 56.663212 6.066003 BFGS: 12 02:27:42 56.041993 6.053156 BFGS: 13 02:27:42 55.421771 6.040336 BFGS: 14 02:27:43 54.802536 6.027545 BFGS: 15 02:27:43 54.184282 6.014779 BFGS: 16 02:27:43 53.567002 6.002043 BFGS: 17 02:27:43 52.950691 5.989334 BFGS: 18 02:27:44 52.335344 5.976653 BFGS: 19 02:27:44 51.720959 5.964000 BFGS: 20 02:27:44 51.107532 5.951375 BFGS: 21 02:27:44 50.495060 5.938778 BFGS: 22 02:27:45 49.883540 5.926209 BFGS: 23 02:27:45 49.272971 5.913668 BFGS: 24 02:27:45 48.663351 5.901155 BFGS: 25 02:27:45 48.054677 5.888671 BFGS: 26 02:27:46 47.446947 5.876214 BFGS: 27 02:27:46 46.840161 5.863785 BFGS: 28 02:27:46 46.234316 5.851383 BFGS: 29 02:27:47 45.629411 5.839009 BFGS: 30 02:27:47 45.025445 5.826664 BFGS: 31 02:27:47 44.422416 5.814345 BFGS: 32 02:27:47 43.820322 5.802054 BFGS: 33 02:27:48 43.219163 5.789791 BFGS: 34 02:27:48 42.618937 5.777554 BFGS: 35 02:27:48 42.019642 5.765346 BFGS: 36 02:27:48 41.421278 5.753164 BFGS: 37 02:27:49 40.823842 5.741010 BFGS: 38 02:27:49 40.227334 5.728883 BFGS: 39 02:27:49 39.631752 5.716782 BFGS: 40 02:27:49 39.037095 5.704709 BFGS: 41 02:27:50 38.443360 5.692663 BFGS: 42 02:27:50 37.850547 5.680643 BFGS: 43 02:27:50 37.258654 5.668651 BFGS: 44 02:27:50 36.667679 5.656685 BFGS: 45 02:27:51 36.077620 5.644746 BFGS: 46 02:27:51 35.488476 5.632834 BFGS: 47 02:27:51 34.900244 5.620948 BFGS: 48 02:27:52 34.312923 5.609089 BFGS: 49 02:27:52 33.726510 5.597257 BFGS: 50 02:27:52 33.141005 5.585450 BFGS: 51 02:27:52 32.556708 5.565944 BFGS: 52 02:27:53 31.972723 5.554291 BFGS: 53 02:27:53 31.389646 5.542665 BFGS: 54 02:27:53 30.807473 5.531063 BFGS: 55 02:27:53 30.226204 5.519487 BFGS: 56 02:27:54 29.645836 5.507936 BFGS: 57 02:27:54 29.066366 5.496411 BFGS: 58 02:27:54 28.487795 5.484910 BFGS: 59 02:27:54 27.910120 5.473434 BFGS: 60 02:27:55 27.333341 5.461984 BFGS: 61 02:27:55 26.757460 5.450559 BFGS: 62 02:27:55 26.182479 5.439158 BFGS: 63 02:27:55 25.608405 5.427783 BFGS: 64 02:27:56 25.035245 5.416432 BFGS: 65 02:27:56 24.463012 5.405107 BFGS: 66 02:27:56 23.891721 5.393805 BFGS: 67 02:27:56 23.321383 5.382529 BFGS: 68 02:27:57 22.751994 5.371276 BFGS: 69 02:27:57 22.183537 5.360048 BFGS: 70 02:27:57 21.615987 5.348845 BFGS: 71 02:27:57 21.049330 5.337666 BFGS: 72 02:27:58 20.483557 5.326512 BFGS: 73 02:27:58 19.918665 5.315382 BFGS: 74 02:27:58 19.354649 5.304276 BFGS: 75 02:27:58 18.791508 5.293194 BFGS: 76 02:27:59 18.229240 5.282136 BFGS: 77 02:27:59 17.667844 5.271102 BFGS: 78 02:27:59 17.107317 5.260092 BFGS: 79 02:27:59 16.547658 5.249107 BFGS: 80 02:28:00 15.988865 5.238144 BFGS: 81 02:28:00 15.430936 5.227207 BFGS: 82 02:28:00 14.873870 5.216292 BFGS: 83 02:28:00 14.317665 5.205401 BFGS: 84 02:28:01 13.762319 5.194534 BFGS: 85 02:28:01 13.207830 5.183691 BFGS: 86 02:28:01 12.654198 5.172871 BFGS: 87 02:28:01 12.101419 5.162076 BFGS: 88 02:28:02 11.549493 5.151304 BFGS: 89 02:28:02 10.998418 5.140556 BFGS: 90 02:28:02 10.448193 5.129831 BFGS: 91 02:28:02 9.898815 5.119130 BFGS: 92 02:28:03 9.350284 5.108452 BFGS: 93 02:28:03 8.802598 5.097798 BFGS: 94 02:28:03 8.255754 5.087168 BFGS: 95 02:28:03 7.709753 5.076561 BFGS: 96 02:28:04 7.164593 5.065977 BFGS: 97 02:28:04 6.620271 5.055417 BFGS: 98 02:28:04 6.076787 5.044880 BFGS: 99 02:28:04 5.534140 5.034366 BFGS: 100 02:28:05 4.992328 5.023876 BFGS: 101 02:28:05 4.451350 5.013409 BFGS: 102 02:28:05 3.911204 5.002965 BFGS: 103 02:28:05 3.371890 4.992545 BFGS: 104 02:28:06 2.833406 4.982147 BFGS: 105 02:28:06 2.295774 4.970824 BFGS: 106 02:28:06 1.759047 4.960475 BFGS: 107 02:28:06 1.223147 4.950151 BFGS: 108 02:28:07 0.688074 4.939851 BFGS: 109 02:28:07 0.153825 4.929573 BFGS: 110 02:28:07 -0.379601 4.919320 BFGS: 111 02:28:07 -0.912207 4.909090 BFGS: 112 02:28:08 -1.443992 4.898883 BFGS: 113 02:28:08 -1.974958 4.888700 BFGS: 114 02:28:08 -2.505107 4.878539 BFGS: 115 02:28:08 -3.034440 4.868402 BFGS: 116 02:28:08 -3.562957 4.858287 BFGS: 117 02:28:09 -4.090660 4.848196 BFGS: 118 02:28:09 -4.617550 4.838127 BFGS: 119 02:28:09 -5.143628 4.828081 BFGS: 120 02:28:09 -5.668896 4.818058 BFGS: 121 02:28:10 -6.193356 4.808058 BFGS: 122 02:28:10 -6.717007 4.798081 BFGS: 123 02:28:10 -7.239853 4.788127 BFGS: 124 02:28:10 -7.761894 4.778195 BFGS: 125 02:28:11 -8.283132 4.768287 BFGS: 126 02:28:11 -8.803570 4.758401 BFGS: 127 02:28:11 -9.323208 4.748539 BFGS: 128 02:28:11 -9.842048 4.738699 BFGS: 129 02:28:12 -10.360092 4.728882 BFGS: 130 02:28:12 -10.877343 4.719088 BFGS: 131 02:28:12 -11.393802 4.709317 BFGS: 132 02:28:12 -11.909470 4.699568 BFGS: 133 02:28:13 -12.424350 4.689843 BFGS: 134 02:28:13 -12.938443 4.680140 BFGS: 135 02:28:13 -13.451752 4.670462 BFGS: 136 02:28:13 -13.964277 4.660804 BFGS: 137 02:28:13 -14.476015 4.650837 BFGS: 138 02:28:14 -14.986910 4.641227 BFGS: 139 02:28:14 -15.497027 4.631641 BFGS: 140 02:28:14 -16.006370 4.622077 BFGS: 141 02:28:14 -16.514939 4.612536 BFGS: 142 02:28:15 -17.022736 4.603018 BFGS: 143 02:28:15 -17.529762 4.593522 BFGS: 144 02:28:15 -18.036020 4.584048 BFGS: 145 02:28:15 -18.541510 4.574598 BFGS: 146 02:28:16 -19.046230 4.564404 BFGS: 147 02:28:16 -19.550059 4.555005 BFGS: 148 02:28:16 -20.053130 4.545629 BFGS: 149 02:28:16 -20.555443 4.536275 BFGS: 150 02:28:17 -21.056999 4.526944 BFGS: 151 02:28:17 -21.557798 4.517634 BFGS: 152 02:28:17 -22.057842 4.508347 BFGS: 153 02:28:17 -22.557132 4.499082 BFGS: 154 02:28:17 -23.055667 4.489839 BFGS: 155 02:28:18 -23.553450 4.480617 BFGS: 156 02:28:18 -24.050480 4.471418 BFGS: 157 02:28:18 -24.546759 4.462239 BFGS: 158 02:28:18 -25.042287 4.453083 BFGS: 159 02:28:19 -25.537064 4.443948 BFGS: 160 02:28:19 -26.031086 4.434834 BFGS: 161 02:28:19 -26.523243 4.425723 BFGS: 162 02:28:19 -27.015455 4.416654 BFGS: 163 02:28:20 -27.506673 4.407605 BFGS: 164 02:28:20 -27.997217 4.398579 BFGS: 165 02:28:20 -28.486950 4.389574 BFGS: 166 02:28:20 -28.975950 4.380590 BFGS: 167 02:28:20 -29.464185 4.371627 BFGS: 168 02:28:21 -29.951687 4.362685 BFGS: 169 02:28:21 -30.438433 4.353765 BFGS: 170 02:28:21 -30.924458 4.344867 BFGS: 171 02:28:21 -31.409674 4.335989 BFGS: 172 02:28:22 -31.894084 4.327132 BFGS: 173 02:28:22 -32.377604 4.317458 BFGS: 174 02:28:22 -32.860481 4.308661 BFGS: 175 02:28:22 -33.342504 4.299884 BFGS: 176 02:28:23 -33.823656 4.291123 BFGS: 177 02:28:23 -34.304204 4.282388 BFGS: 178 02:28:23 -34.784049 4.273675 BFGS: 179 02:28:23 -35.263146 4.264985 BFGS: 180 02:28:23 -35.741501 4.256316 BFGS: 181 02:28:24 -36.218963 4.247663 BFGS: 182 02:28:24 -36.695846 4.239036 BFGS: 183 02:28:24 -37.172013 4.230433 BFGS: 184 02:28:24 -37.647472 4.221851 BFGS: 185 02:28:25 -38.122224 4.213292 BFGS: 186 02:28:25 -38.596254 4.204757 BFGS: 187 02:28:25 -39.069373 4.196236 BFGS: 188 02:28:25 -39.541941 4.187744 BFGS: 189 02:28:25 -40.013810 4.179275 BFGS: 190 02:28:26 -40.484983 4.170830 BFGS: 191 02:28:26 -40.955461 4.162408 BFGS: 192 02:28:26 -41.425249 4.154010 BFGS: 193 02:28:26 -41.894224 4.144749 BFGS: 194 02:28:27 -42.362506 4.136406 BFGS: 195 02:28:27 -42.830104 4.128091 BFGS: 196 02:28:27 -43.297031 4.119811 BFGS: 197 02:28:27 -43.763305 4.111581 BFGS: 198 02:28:28 -44.228944 4.103432 BFGS: 199 02:28:28 -44.693996 4.095451 BFGS: 200 02:28:28 -45.158785 4.087886 BFGS: 201 02:28:28 -45.624262 4.081819 BFGS: 202 02:28:28 -46.082343 4.070779 BFGS: 203 02:28:29 -46.541511 4.061839 BFGS: 204 02:28:29 -46.999990 4.053180 BFGS: 205 02:28:29 -47.457666 4.044635 BFGS: 206 02:28:29 -47.914522 4.036149 BFGS: 207 02:28:30 -48.370568 4.027700 BFGS: 208 02:28:30 -48.825819 4.019277 BFGS: 209 02:28:30 -49.280294 4.010877 BFGS: 210 02:28:30 -49.734010 4.002499 BFGS: 211 02:28:30 -50.186982 3.994140 BFGS: 212 02:28:31 -50.639224 3.985803 BFGS: 213 02:28:31 -51.090748 3.977486 BFGS: 214 02:28:31 -51.541563 3.969191 BFGS: 215 02:28:31 -51.991679 3.960918 BFGS: 216 02:28:32 -52.441101 3.952666 BFGS: 217 02:28:32 -52.889836 3.944436 BFGS: 218 02:28:32 -53.337888 3.936228 BFGS: 219 02:28:32 -53.785259 3.928043 BFGS: 220 02:28:32 -54.231952 3.919881 BFGS: 221 02:28:33 -54.677966 3.911742 BFGS: 222 02:28:33 -55.123302 3.903625 BFGS: 223 02:28:33 -55.567957 3.895532 BFGS: 224 02:28:33 -56.011931 3.887462 BFGS: 225 02:28:34 -56.455219 3.879415 BFGS: 226 02:28:34 -56.897819 3.871391 BFGS: 227 02:28:34 -57.339726 3.863391 BFGS: 228 02:28:34 -57.780938 3.855414 BFGS: 229 02:28:34 -58.221452 3.847461 BFGS: 230 02:28:35 -58.661266 3.839531 BFGS: 231 02:28:35 -59.100381 3.831626 BFGS: 232 02:28:35 -59.538797 3.823744 BFGS: 233 02:28:35 -59.976518 3.815888 BFGS: 234 02:28:36 -60.413547 3.808055 BFGS: 235 02:28:36 -60.849890 3.800248 BFGS: 236 02:28:36 -61.285551 3.792466 BFGS: 237 02:28:36 -61.720536 3.784709 BFGS: 238 02:28:36 -62.154849 3.776976 BFGS: 239 02:28:37 -62.588494 3.769269 BFGS: 240 02:28:37 -63.021472 3.761586 BFGS: 241 02:28:37 -63.453785 3.753927 BFGS: 242 02:28:37 -63.885432 3.746292 BFGS: 243 02:28:37 -64.316412 3.738682 BFGS: 244 02:28:38 -64.746731 3.731095 BFGS: 245 02:28:38 -65.176403 3.723532 BFGS: 246 02:28:38 -65.605450 3.715993 BFGS: 247 02:28:38 -66.033888 3.708477 BFGS: 248 02:28:39 -66.461726 3.700986 BFGS: 249 02:28:39 -66.888967 3.693518 BFGS: 250 02:28:39 -67.315616 3.686073 BFGS: 251 02:28:39 -67.741677 3.678651 BFGS: 252 02:28:39 -68.167156 3.671252 BFGS: 253 02:28:40 -68.592047 3.663875 BFGS: 254 02:28:40 -69.016405 3.656522 BFGS: 255 02:28:40 -69.439965 3.649188 BFGS: 256 02:28:40 -69.863183 3.641880 BFGS: 257 02:28:41 -70.285782 3.634590 BFGS: 258 02:28:41 -70.707799 3.627324 BFGS: 259 02:28:41 -71.129246 3.620078 BFGS: 260 02:28:41 -71.550128 3.612853 BFGS: 261 02:28:41 -71.970447 3.605650 BFGS: 262 02:28:42 -72.390205 3.598466 BFGS: 263 02:28:42 -72.809403 3.591304 BFGS: 264 02:28:42 -73.228043 3.584162 BFGS: 265 02:28:42 -73.646124 3.577040 BFGS: 266 02:28:42 -74.063648 3.569938 BFGS: 267 02:28:43 -74.480616 3.562857 BFGS: 268 02:28:43 -74.897026 3.555794 BFGS: 269 02:28:43 -75.312880 3.548751 BFGS: 270 02:28:43 -75.728178 3.541729 BFGS: 271 02:28:44 -76.142919 3.534724 BFGS: 272 02:28:44 -76.557103 3.527740 BFGS: 273 02:28:44 -76.970730 3.520774 BFGS: 274 02:28:44 -77.383801 3.513827 BFGS: 275 02:28:44 -77.796314 3.506901 BFGS: 276 02:28:45 -78.208271 3.499995 BFGS: 277 02:28:45 -78.619677 3.493117 BFGS: 278 02:28:45 -79.030548 3.486289 BFGS: 279 02:28:45 -79.440940 3.478829 BFGS: 280 02:28:45 -79.850999 3.472504 BFGS: 281 02:28:46 -80.261509 3.467481 BFGS: 282 02:28:46 -80.676511 3.468799 BFGS: 283 02:28:46 -81.319394 5.837217 BFGS: 284 02:28:46 -81.695053 4.968393 BFGS: 285 02:28:47 -82.105734 5.344047 BFGS: 286 02:28:47 -82.488383 4.969425 BFGS: 287 02:28:47 -82.855272 4.321528 BFGS: 288 02:28:47 -83.221047 3.689414 BFGS: 289 02:28:47 -83.587370 3.578142 BFGS: 290 02:28:48 -83.956301 3.543663 BFGS: 291 02:28:48 -84.329324 3.512855 BFGS: 292 02:28:48 -84.706945 3.486012 BFGS: 293 02:28:48 -85.088868 3.462868 BFGS: 294 02:28:48 -85.474371 3.442891 BFGS: 295 02:28:49 -85.862610 3.425506 BFGS: 296 02:28:49 -86.252754 3.410192 BFGS: 297 02:28:49 -86.644576 3.396603 BFGS: 298 02:28:49 -87.037682 3.384416 BFGS: 299 02:28:50 -87.431723 3.373357 BFGS: 300 02:28:50 -87.826381 3.363205 BFGS: 301 02:28:50 -88.221252 3.353773 BFGS: 302 02:28:50 -88.616085 3.344865 BFGS: 303 02:28:50 -89.010962 3.336467 BFGS: 304 02:28:51 -89.405751 3.328461 BFGS: 305 02:28:51 -89.800359 3.320775 BFGS: 306 02:28:51 -90.194715 3.313353 BFGS: 307 02:28:51 -90.588765 3.306150 BFGS: 308 02:28:51 -90.982469 3.299125 BFGS: 309 02:28:52 -91.375798 3.292253 BFGS: 310 02:28:52 -91.768731 3.285507 BFGS: 311 02:28:52 -92.161255 3.278870 BFGS: 312 02:28:52 -92.553358 3.272324 BFGS: 313 02:28:52 -92.945036 3.265858 BFGS: 314 02:28:53 -93.336288 3.259460 BFGS: 315 02:28:53 -93.727114 3.253122 BFGS: 316 02:28:53 -94.117518 3.246838 BFGS: 317 02:28:53 -94.507506 3.240600 BFGS: 318 02:28:53 -94.897086 3.234404 BFGS: 319 02:28:54 -95.286267 3.228245 BFGS: 320 02:28:54 -95.675060 3.222121 BFGS: 321 02:28:54 -96.063480 3.216028 BFGS: 322 02:28:54 -96.451541 3.209964 BFGS: 323 02:28:55 -96.839258 3.203926 BFGS: 324 02:28:55 -97.226651 3.197914 BFGS: 325 02:28:55 -97.613740 3.191923 BFGS: 326 02:28:55 -98.000546 3.185955 BFGS: 327 02:28:55 -98.387094 3.180007 BFGS: 328 02:28:56 -98.773408 3.174079 BFGS: 329 02:28:56 -99.159518 3.168170 BFGS: 330 02:28:56 -99.545453 3.162277 BFGS: 331 02:28:56 -99.931246 3.156402 BFGS: 332 02:28:56 -100.316932 3.150544 BFGS: 333 02:28:57 -100.702547 3.144701 BFGS: 334 02:28:57 -101.088131 3.138875 BFGS: 335 02:28:57 -101.473679 3.131933 BFGS: 336 02:28:57 -101.859836 3.126159 BFGS: 337 02:28:57 -102.246165 3.120402 BFGS: 338 02:28:58 -102.632724 3.114664 BFGS: 339 02:28:58 -103.019570 3.108944 BFGS: 340 02:28:58 -103.406768 3.103248 BFGS: 341 02:28:58 -103.794380 3.097576 BFGS: 342 02:28:58 -104.182408 3.091264 BFGS: 343 02:28:59 -104.571087 3.085668 BFGS: 344 02:28:59 -104.960424 3.080118 BFGS: 345 02:28:59 -105.350492 3.074625 BFGS: 346 02:28:59 -105.741364 3.069206 BFGS: 347 02:28:59 -106.133108 3.063874 BFGS: 348 02:29:00 -106.525783 3.058648 BFGS: 349 02:29:00 -106.919441 3.053544 BFGS: 350 02:29:00 -107.314120 3.048574 BFGS: 351 02:29:00 -107.709857 3.043745 BFGS: 352 02:29:00 -108.106703 3.039065 BFGS: 353 02:29:01 -108.504665 3.034221 BFGS: 354 02:29:01 -108.903625 3.029892 BFGS: 355 02:29:01 -109.303018 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-283.851994 0.158635 BFGS: 9912 02:43:46 -283.761498 0.161947 BFGS: 9913 02:43:46 -283.764335 0.159659 BFGS: 9914 02:43:46 -283.854182 0.132530 BFGS: 9915 02:43:46 -283.859716 0.142786 BFGS: 9916 02:43:46 -283.755156 0.164431 BFGS: 9917 02:43:46 -283.850086 0.154819 BFGS: 9918 02:43:47 -283.764667 0.159574 BFGS: 9919 02:43:47 -283.851085 0.157111 BFGS: 9920 02:43:47 -283.851695 0.158372 BFGS: 9921 02:43:47 -283.743057 0.161498 BFGS: 9922 02:43:47 -283.760860 0.162456 BFGS: 9923 02:43:47 -283.856749 0.132343 BFGS: 9924 02:43:47 -283.861404 0.148273 BFGS: 9925 02:43:47 -283.752100 0.164569 BFGS: 9926 02:43:47 -283.851466 0.157799 BFGS: 9927 02:43:47 -283.762445 0.161402 BFGS: 9928 02:43:47 -283.852386 0.159537 BFGS: 9929 02:43:48 -283.764222 0.159898 BFGS: 9930 02:43:48 -283.764836 0.159307 BFGS: 9931 02:43:48 -283.853817 0.133078 BFGS: 9932 02:43:48 -283.859457 0.142360 BFGS: 9933 02:43:48 -283.755605 0.164194 BFGS: 9934 02:43:48 -283.849871 0.154546 BFGS: 9935 02:43:48 -283.852503 0.159913 BFGS: 9936 02:43:48 -283.740466 0.158974 BFGS: 9937 02:43:48 -283.759422 0.163078 BFGS: 9938 02:43:48 -283.857437 0.135291 BFGS: 9939 02:43:48 -283.861950 0.150105 BFGS: 9940 02:43:48 -283.750599 0.163820 BFGS: 9941 02:43:49 -283.851979 0.158822 BFGS: 9942 02:43:49 -283.761512 0.161937 BFGS: 9943 02:43:49 -283.764356 0.159776 BFGS: 9944 02:43:49 -283.854174 0.132496 BFGS: 9945 02:43:49 -283.859679 0.143336 BFGS: 9946 02:43:49 -283.755188 0.164103 BFGS: 9947 02:43:49 -283.850043 0.155069 BFGS: 9948 02:43:49 -283.764719 0.159634 BFGS: 9949 02:43:49 -283.851048 0.157290 BFGS: 9950 02:43:49 -283.851661 0.158500 BFGS: 9951 02:43:49 -283.743074 0.160569 BFGS: 9952 02:43:50 -283.760903 0.162314 BFGS: 9953 02:43:50 -283.856708 0.133137 BFGS: 9954 02:43:50 -283.861358 0.148695 BFGS: 9955 02:43:50 -283.752137 0.163977 BFGS: 9956 02:43:50 -283.851422 0.157912 BFGS: 9957 02:43:50 -283.762505 0.161301 BFGS: 9958 02:43:50 -283.852348 0.159578 BFGS: 9959 02:43:50 -283.764283 0.159889 BFGS: 9960 02:43:50 -283.764899 0.159332 BFGS: 9961 02:43:50 -283.853784 0.133024 BFGS: 9962 02:43:50 -283.859402 0.142938 BFGS: 9963 02:43:50 -283.755683 0.163677 BFGS: 9964 02:43:51 -283.849813 0.154760 BFGS: 9965 02:43:51 -283.852457 0.159891 BFGS: 9966 02:43:51 -283.740550 0.157815 BFGS: 9967 02:43:51 -283.759495 0.162772 BFGS: 9968 02:43:51 -283.857387 0.136034 BFGS: 9969 02:43:51 -283.861896 0.150453 BFGS: 9970 02:43:51 -283.750671 0.163057 BFGS: 9971 02:43:51 -283.851929 0.158842 BFGS: 9972 02:43:51 -283.761590 0.161726 BFGS: 9973 02:43:51 -283.764434 0.159721 BFGS: 9974 02:43:51 -283.854127 0.132403 BFGS: 9975 02:43:52 -283.859619 0.143843 BFGS: 9976 02:43:52 -283.755278 0.163534 BFGS: 9977 02:43:52 -283.849982 0.155224 BFGS: 9978 02:43:52 -283.764804 0.159559 BFGS: 9979 02:43:52 -283.850994 0.157362 BFGS: 9980 02:43:52 -283.851610 0.158517 BFGS: 9981 02:43:52 -283.743180 0.159485 BFGS: 9982 02:43:52 -283.760982 0.162047 BFGS: 9983 02:43:52 -283.856656 0.133906 BFGS: 9984 02:43:52 -283.861304 0.149061 BFGS: 9985 02:43:52 -283.752218 0.163251 BFGS: 9986 02:43:53 -283.851370 0.157946 BFGS: 9987 02:43:53 -283.762584 0.161106 BFGS: 9988 02:43:53 -283.852302 0.159534 BFGS: 9989 02:43:53 -283.764361 0.159795 BFGS: 9990 02:43:53 -283.764977 0.159274 BFGS: 9991 02:43:53 -283.853747 0.132898 BFGS: 9992 02:43:53 -283.859346 0.143473 BFGS: 9993 02:43:53 -283.755780 0.163080 BFGS: 9994 02:43:53 -283.849755 0.154917 BFGS: 9995 02:43:53 -283.852407 0.159805 BFGS: 9996 02:43:53 -283.740672 0.156609 BFGS: 9997 02:43:53 -283.759578 0.162401 BFGS: 9998 02:43:54 -283.857340 0.136745 BFGS: 9999 02:43:54 -283.861845 0.150758 BFGS: 10000 02:43:54 -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