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: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== 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 19:47:43 890.836338 49.918591 BFGS: 1 19:47:44 615.652958 39.144609 BFGS: 2 19:47:44 531.780239 35.036147 BFGS: 3 19:47:45 481.815142 34.137945 BFGS: 4 19:47:45 445.727892 33.397918 BFGS: 5 19:47:46 416.936288 32.813328 BFGS: 6 19:47:46 393.291364 32.284091 BFGS: 7 19:47:47 373.147446 31.823292 BFGS: 8 19:47:48 355.576595 31.401830 BFGS: 9 19:47:48 339.935582 31.013907 BFGS: 10 19:47:49 325.797805 30.652905 BFGS: 11 19:47:49 312.874218 30.312497 BFGS: 12 19:47:50 300.943947 29.991252 BFGS: 13 19:47:50 289.853224 29.684581 BFGS: 14 19:47:51 279.474492 29.392192 BFGS: 15 19:47:52 269.715158 29.111006 BFGS: 16 19:47:53 260.495488 28.840874 BFGS: 17 19:47:53 251.754844 28.579763 BFGS: 18 19:47:55 243.440259 28.327473 BFGS: 19 19:47:56 235.509472 28.082640 BFGS: 20 19:47:57 227.925269 27.845008 BFGS: 21 19:47:58 220.656601 27.613633 BFGS: 22 19:47:59 213.675921 27.388238 BFGS: 23 19:48:00 206.959413 27.168143 BFGS: 24 19:48:01 200.485803 26.953081 BFGS: 25 19:48:02 194.236256 26.742551 BFGS: 26 19:48:02 188.193864 26.536308 BFGS: 27 19:48:04 182.343455 26.333979 BFGS: 28 19:48:05 176.671364 26.135351 BFGS: 29 19:48:06 171.165242 25.940143 BFGS: 30 19:48:07 165.813940 25.748174 BFGS: 31 19:48:09 160.607336 25.559228 BFGS: 32 19:48:09 155.536271 25.373154 BFGS: 33 19:48:11 150.592401 25.189786 BFGS: 34 19:48:13 145.768150 25.008994 BFGS: 35 19:48:14 141.056597 24.830648 BFGS: 36 19:48:16 136.451427 24.654640 BFGS: 37 19:48:18 131.946858 24.480862 BFGS: 38 19:48:19 127.537591 24.309223 BFGS: 39 19:48:23 123.218754 24.139634 BFGS: 40 19:48:26 118.985866 23.972017 BFGS: 41 19:48:28 114.834793 23.806297 BFGS: 42 19:48:30 110.761715 23.642407 BFGS: 43 19:48:32 106.763098 23.480282 BFGS: 44 19:48:34 102.835662 23.319863 BFGS: 45 19:48:35 98.976365 23.161095 BFGS: 46 19:48:38 95.182372 23.003927 BFGS: 47 19:48:39 91.451045 22.848310 BFGS: 48 19:48:39 87.779920 22.694199 BFGS: 49 19:48:41 84.166696 22.541551 BFGS: 50 19:48:42 80.609218 22.390327 BFGS: 51 19:48:42 77.105466 22.240490 BFGS: 52 19:48:43 73.653547 22.092003 BFGS: 53 19:48:43 70.251678 21.944834 BFGS: 54 19:48:45 66.898186 21.798951 BFGS: 55 19:48:46 63.591492 21.654326 BFGS: 56 19:48:46 60.330108 21.510929 BFGS: 57 19:48:48 57.112630 21.368735 BFGS: 58 19:48:50 53.937729 21.227720 BFGS: 59 19:48:50 50.804149 21.087859 BFGS: 60 19:48:52 47.710701 20.949130 BFGS: 61 19:48:54 44.656254 20.811513 BFGS: 62 19:48:55 41.639739 20.674987 BFGS: 63 19:48:56 38.660137 20.539534 BFGS: 64 19:48:58 35.716479 20.405136 BFGS: 65 19:49:00 32.807844 20.271776 BFGS: 66 19:49:00 29.933352 20.139437 BFGS: 67 19:49:02 27.092166 20.008105 BFGS: 68 19:49:03 24.283485 19.877765 BFGS: 69 19:49:03 21.506542 19.748403 BFGS: 70 19:49:05 18.760606 19.620007 BFGS: 71 19:49:07 16.044976 19.492563 BFGS: 72 19:49:09 13.358978 19.366060 BFGS: 73 19:49:11 10.701969 19.240487 BFGS: 74 19:49:12 8.073327 19.115833 BFGS: 75 19:49:12 5.472458 18.992087 BFGS: 76 19:49:13 2.898788 18.869240 BFGS: 77 19:49:13 0.351767 18.747283 BFGS: 78 19:49:14 -2.169138 18.626206 BFGS: 79 19:49:15 -4.664438 18.506002 BFGS: 80 19:49:17 -7.134630 18.386662 BFGS: 81 19:49:18 -9.580190 18.268178 BFGS: 82 19:49:20 -12.001580 18.150544 BFGS: 83 19:49:21 -14.399247 18.033752 BFGS: 84 19:49:22 -16.773624 17.917795 BFGS: 85 19:49:23 -19.125128 17.802667 BFGS: 86 19:49:24 -21.454166 17.688362 BFGS: 87 19:49:24 -23.761131 17.574875 BFGS: 88 19:49:25 -26.046405 17.462198 BFGS: 89 19:49:26 -28.310359 17.350329 BFGS: 90 19:49:26 -30.553351 17.239260 BFGS: 91 19:49:27 -32.775732 17.128987 BFGS: 92 19:49:28 -34.977841 17.019507 BFGS: 93 19:49:29 -37.160009 16.910813 BFGS: 94 19:49:29 -39.322558 16.802903 BFGS: 95 19:49:30 -41.465801 16.695772 BFGS: 96 19:49:31 -43.590042 16.589416 BFGS: 97 19:49:32 -45.695578 16.483831 BFGS: 98 19:49:33 -47.782698 16.379015 BFGS: 99 19:49:34 -49.851685 16.274964 BFGS: 100 19:49:34 -51.902813 16.171674 BFGS: 101 19:49:35 -53.936351 16.069143 BFGS: 102 19:49:36 -55.952559 15.967368 BFGS: 103 19:49:36 -57.951693 15.866346 BFGS: 104 19:49:37 -59.934003 15.766074 BFGS: 105 19:49:38 -61.899730 15.666551 BFGS: 106 19:49:40 -63.849114 15.567773 BFGS: 107 19:49:41 -65.782386 15.469740 BFGS: 108 19:49:42 -67.699772 15.372448 BFGS: 109 19:49:44 -69.601495 15.275895 BFGS: 110 19:49:45 -71.487771 15.180081 BFGS: 111 19:49:47 -73.358812 15.085003 BFGS: 112 19:49:49 -75.214825 14.990660 BFGS: 113 19:49:50 -77.056014 14.897050 BFGS: 114 19:49:51 -78.882576 14.804172 BFGS: 115 19:49:53 -80.694706 14.712024 BFGS: 116 19:49:54 -82.492594 14.620606 BFGS: 117 19:49:55 -84.276426 14.529916 BFGS: 118 19:49:56 -86.046386 14.439954 BFGS: 119 19:49:57 -87.802652 14.350719 BFGS: 120 19:49:58 -89.545400 14.262209 BFGS: 121 19:50:00 -91.274802 14.174425 BFGS: 122 19:50:01 -92.991027 14.087366 BFGS: 123 19:50:02 -94.694241 14.001031 BFGS: 124 19:50:03 -96.384606 13.915420 BFGS: 125 19:50:04 -98.062282 13.830532 BFGS: 126 19:50:05 -99.727426 13.746369 BFGS: 127 19:50:07 -101.380193 13.662929 BFGS: 128 19:50:09 -103.020734 13.580213 BFGS: 129 19:50:10 -104.649199 13.498222 BFGS: 130 19:50:11 -106.265735 13.416954 BFGS: 131 19:50:12 -107.870485 13.336412 BFGS: 132 19:50:13 -109.463594 13.256596 BFGS: 133 19:50:14 -111.045200 13.177505 BFGS: 134 19:50:15 -112.615443 13.099142 BFGS: 135 19:50:16 -114.174458 13.021508 BFGS: 136 19:50:19 -115.722381 12.944603 BFGS: 137 19:50:22 -117.259344 12.868429 BFGS: 138 19:50:24 -118.785479 12.792988 BFGS: 139 19:50:25 -120.300916 12.718280 BFGS: 140 19:50:25 -121.805782 12.644309 BFGS: 141 19:50:26 -123.300205 12.571076 BFGS: 142 19:50:27 -124.784310 12.498584 BFGS: 143 19:50:28 -126.258222 12.426834 BFGS: 144 19:50:28 -127.722063 12.355830 BFGS: 145 19:50:30 -129.175958 12.285574 BFGS: 146 19:50:31 -130.620025 12.216070 BFGS: 147 19:50:32 -132.054386 12.147320 BFGS: 148 19:50:34 -133.479161 12.079328 BFGS: 149 19:50:36 -134.894468 12.012098 BFGS: 150 19:50:37 -136.300426 11.945633 BFGS: 151 19:50:39 -137.697151 11.879938 BFGS: 152 19:50:41 -139.084760 11.815016 BFGS: 153 19:50:42 -140.463371 11.750871 BFGS: 154 19:50:44 -141.833099 11.687508 BFGS: 155 19:50:46 -143.194059 11.624930 BFGS: 156 19:50:47 -144.546366 11.563143 BFGS: 157 19:50:48 -145.890135 11.502149 BFGS: 158 19:50:49 -147.225479 11.441952 BFGS: 159 19:50:51 -148.552512 11.382557 BFGS: 160 19:50:52 -149.871347 11.323966 BFGS: 161 19:50:52 -151.182094 11.266181 BFGS: 162 19:50:53 -152.484866 11.209204 BFGS: 163 19:50:54 -153.779772 11.153036 BFGS: 164 19:50:55 -155.066919 11.097677 BFGS: 165 19:50:57 -156.346414 11.043126 BFGS: 166 19:50:57 -157.618361 10.989379 BFGS: 167 19:50:58 -158.882861 10.936432 BFGS: 168 19:50:59 -160.140012 10.884279 BFGS: 169 19:51:00 -161.389909 10.832911 BFGS: 170 19:51:01 -162.632641 10.782318 BFGS: 171 19:51:03 -163.868294 10.732487 BFGS: 172 19:51:07 -165.096948 10.683403 BFGS: 173 19:51:08 -166.318676 10.635048 BFGS: 174 19:51:09 -167.533545 10.587403 BFGS: 175 19:51:11 -168.741617 10.540444 BFGS: 176 19:51:13 -169.942944 10.494149 BFGS: 177 19:51:16 -171.137574 10.448490 BFGS: 178 19:51:17 -172.325546 10.403440 BFGS: 179 19:51:20 -173.506894 10.358972 BFGS: 180 19:51:22 -174.681648 10.315055 BFGS: 181 19:51:23 -175.849831 10.271661 BFGS: 182 19:51:23 -177.011464 10.228761 BFGS: 183 19:51:24 -178.166566 10.186327 BFGS: 184 19:51:25 -179.315154 10.144333 BFGS: 185 19:51:26 -180.457248 10.102752 BFGS: 186 19:51:26 -181.592866 10.061562 BFGS: 187 19:51:27 -182.722031 10.020740 BFGS: 188 19:51:28 -183.844770 9.980266 BFGS: 189 19:51:29 -184.961109 9.940121 BFGS: 190 19:51:29 -186.071084 9.900288 BFGS: 191 19:51:29 -187.174730 9.860751 BFGS: 192 19:51:30 -188.272088 9.821494 BFGS: 193 19:51:30 -189.363201 9.782503 BFGS: 194 19:51:31 -190.448114 9.743765 BFGS: 195 19:51:32 -191.526876 9.705265 BFGS: 196 19:51:33 -192.599534 9.666990 BFGS: 197 19:51:33 -193.666139 9.628926 BFGS: 198 19:51:34 -194.726739 9.591059 BFGS: 199 19:51:35 -195.781383 9.553377 BFGS: 200 19:51:36 -196.830120 9.515865 BFGS: 201 19:51:39 -197.872994 9.478510 BFGS: 202 19:51:40 -198.910052 9.441298 BFGS: 203 19:51:41 -199.941336 9.404216 BFGS: 204 19:51:42 -200.966889 9.367252 BFGS: 205 19:51:43 -201.986750 9.330393 BFGS: 206 19:51:45 -203.000957 9.293628 BFGS: 207 19:51:46 -204.009548 9.256947 BFGS: 208 19:51:47 -205.012558 9.220339 BFGS: 209 19:51:48 -206.010020 9.183796 BFGS: 210 19:51:51 -207.001968 9.147311 BFGS: 211 19:51:52 -207.988432 9.110875 BFGS: 212 19:51:53 -208.969445 9.074485 BFGS: 213 19:51:54 -209.945036 9.038134 BFGS: 214 19:51:55 -210.915235 9.001821 BFGS: 215 19:51:56 -211.880071 8.965541 BFGS: 216 19:51:58 -212.839572 8.929293 BFGS: 217 19:51:59 -213.793768 8.893077 BFGS: 218 19:52:00 -214.742688 8.856893 BFGS: 219 19:52:00 -215.686358 8.820741 BFGS: 220 19:52:01 -216.624809 8.784621 BFGS: 221 19:52:01 -217.558069 8.748537 BFGS: 222 19:52:02 -218.486165 8.712489 BFGS: 223 19:52:03 -219.409128 8.676479 BFGS: 224 19:52:05 -220.326987 8.640511 BFGS: 225 19:52:06 -221.239769 8.604586 BFGS: 226 19:52:09 -222.147504 8.568706 BFGS: 227 19:52:13 -223.050222 8.532874 BFGS: 228 19:52:15 -223.947951 8.497092 BFGS: 229 19:52:17 -224.840720 8.461362 BFGS: 230 19:52:18 -225.728559 8.425684 BFGS: 231 19:52:19 -226.611494 8.390061 BFGS: 232 19:52:20 -227.489556 8.354494 BFGS: 233 19:52:21 -228.362771 8.318983 BFGS: 234 19:52:22 -229.231167 8.283529 BFGS: 235 19:52:23 -230.094772 8.248132 BFGS: 236 19:52:25 -230.953612 8.212794 BFGS: 237 19:52:26 -231.807713 8.177513 BFGS: 238 19:52:27 -232.657101 8.142290 BFGS: 239 19:52:28 -233.501802 8.107124 BFGS: 240 19:52:29 -234.341840 8.072016 BFGS: 241 19:52:30 -235.177239 8.036964 BFGS: 242 19:52:31 -236.008023 8.001968 BFGS: 243 19:52:31 -236.834217 7.967028 BFGS: 244 19:52:33 -237.655841 7.932142 BFGS: 245 19:52:34 -238.472921 7.897311 BFGS: 246 19:52:35 -239.285476 7.862534 BFGS: 247 19:52:36 -240.093529 7.827809 BFGS: 248 19:52:37 -240.897101 7.793137 BFGS: 249 19:52:37 -241.696214 7.758517 BFGS: 250 19:52:38 -242.490887 7.723947 BFGS: 251 19:52:39 -243.281141 7.689428 BFGS: 252 19:52:39 -244.066997 7.654958 BFGS: 253 19:52:40 -244.848472 7.620537 BFGS: 254 19:52:41 -245.625588 7.586165 BFGS: 255 19:52:43 -246.398362 7.551840 BFGS: 256 19:52:44 -247.166813 7.517563 BFGS: 257 19:52:45 -247.930961 7.483333 BFGS: 258 19:52:46 -248.690823 7.449150 BFGS: 259 19:52:48 -249.446417 7.415013 BFGS: 260 19:52:48 -250.197760 7.380922 BFGS: 261 19:52:49 -250.944872 7.346876 BFGS: 262 19:52:50 -251.687768 7.312876 BFGS: 263 19:52:52 -252.426467 7.278922 BFGS: 264 19:52:52 -253.160985 7.245013 BFGS: 265 19:52:53 -253.891340 7.211149 BFGS: 266 19:52:54 -254.617547 7.177331 BFGS: 267 19:52:55 -255.339625 7.143558 BFGS: 268 19:52:57 -256.057589 7.109831 BFGS: 269 19:52:58 -256.771457 7.076150 BFGS: 270 19:52:59 -257.481244 7.042515 BFGS: 271 19:53:00 -258.186968 7.008927 BFGS: 272 19:53:01 -258.888645 6.975385 BFGS: 273 19:53:02 -259.586290 6.941890 BFGS: 274 19:53:03 -260.279921 6.908443 BFGS: 275 19:53:03 -260.969555 6.875044 BFGS: 276 19:53:04 -261.655206 6.841693 BFGS: 277 19:53:05 -262.336892 6.808391 BFGS: 278 19:53:06 -263.014629 6.775138 BFGS: 279 19:53:07 -263.688433 6.741935 BFGS: 280 19:53:09 -264.358320 6.708782 BFGS: 281 19:53:10 -265.024307 6.675679 BFGS: 282 19:53:11 -265.686410 6.642628 BFGS: 283 19:53:13 -266.344645 6.609627 BFGS: 284 19:53:14 -266.999028 6.576679 BFGS: 285 19:53:16 -267.649576 6.543783 BFGS: 286 19:53:16 -268.296303 6.510940 BFGS: 287 19:53:18 -268.939228 6.478150 BFGS: 288 19:53:19 -269.578365 6.445413 BFGS: 289 19:53:20 -270.213730 6.412730 BFGS: 290 19:53:21 -270.845340 6.380102 BFGS: 291 19:53:21 -271.473210 6.347528 BFGS: 292 19:53:22 -272.097355 6.315009 BFGS: 293 19:53:23 -272.717793 6.282545 BFGS: 294 19:53:24 -273.334537 6.250137 BFGS: 295 19:53:24 -273.947604 6.217785 BFGS: 296 19:53:26 -274.557008 6.185490 BFGS: 297 19:53:27 -275.162766 6.153250 BFGS: 298 19:53:28 -275.764892 6.121068 BFGS: 299 19:53:29 -276.363402 6.088943 BFGS: 300 19:53:30 -276.958311 6.056876 BFGS: 301 19:53:31 -277.549633 6.024866 BFGS: 302 19:53:32 -278.137383 5.992915 BFGS: 303 19:53:33 -278.721577 5.961022 BFGS: 304 19:53:33 -279.302228 5.929188 BFGS: 305 19:53:34 -279.879351 5.897413 BFGS: 306 19:53:35 -280.452960 5.865698 BFGS: 307 19:53:36 -281.023071 5.834043 BFGS: 308 19:53:36 -281.589697 5.802448 BFGS: 309 19:53:36 -282.152852 5.770914 BFGS: 310 19:53:37 -282.712550 5.739442 BFGS: 311 19:53:38 -283.268806 5.708031 BFGS: 312 19:53:39 -283.821633 5.676682 BFGS: 313 19:53:39 -284.371045 5.645396 BFGS: 314 19:53:41 -284.917056 5.614172 BFGS: 315 19:53:42 -285.459680 5.583013 BFGS: 316 19:53:43 -285.998929 5.551917 BFGS: 317 19:53:43 -286.534819 5.520886 BFGS: 318 19:53:44 -287.067362 5.489920 BFGS: 319 19:53:45 -287.596571 5.459020 BFGS: 320 19:53:47 -288.122462 5.428186 BFGS: 321 19:53:47 -288.645045 5.397419 BFGS: 322 19:53:48 -289.164336 5.366719 BFGS: 323 19:53:49 -289.680347 5.336088 BFGS: 324 19:53:50 -290.193092 5.305525 BFGS: 325 19:53:50 -290.702584 5.275031 BFGS: 326 19:53:50 -291.208837 5.244608 BFGS: 327 19:53:51 -291.711863 5.214255 BFGS: 328 19:53:51 -292.211677 5.183974 BFGS: 329 19:53:51 -292.708290 5.153764 BFGS: 330 19:53:52 -293.201718 5.123627 BFGS: 331 19:53:52 -293.691972 5.093564 BFGS: 332 19:53:52 -294.179067 5.063574 BFGS: 333 19:53:53 -294.663015 5.033660 BFGS: 334 19:53:53 -295.143831 5.003821 BFGS: 335 19:53:53 -295.621527 4.974058 BFGS: 336 19:53:54 -296.096118 4.944373 BFGS: 337 19:53:54 -296.567616 4.914765 BFGS: 338 19:53:54 -297.036036 4.885236 BFGS: 339 19:53:55 -297.501390 4.855786 BFGS: 340 19:53:55 -297.963694 4.826416 BFGS: 341 19:53:56 -298.422960 4.797127 BFGS: 342 19:53:56 -298.879202 4.767920 BFGS: 343 19:53:57 -299.332435 4.738795 BFGS: 344 19:53:57 -299.782673 4.709754 BFGS: 345 19:53:58 -300.229930 4.680797 BFGS: 346 19:53:58 -300.674220 4.651925 BFGS: 347 19:53:58 -301.115559 4.623139 BFGS: 348 19:53:59 -301.553959 4.594440 BFGS: 349 19:54:00 -301.989438 4.565829 BFGS: 350 19:54:00 -302.422009 4.537306 BFGS: 351 19:54:01 -302.851687 4.508872 BFGS: 352 19:54:01 -303.278488 4.480529 BFGS: 353 19:54:02 -303.702428 4.452277 BFGS: 354 19:54:03 -304.123522 4.424117 BFGS: 355 19:54:03 -304.541787 4.396049 BFGS: 356 19:54:04 -304.957238 4.368076 BFGS: 357 19:54:04 -305.369893 4.340197 BFGS: 358 19:54:04 -305.779767 4.312414 BFGS: 359 19:54:05 -306.186878 4.284727 BFGS: 360 19:54:06 -306.591243 4.257137 BFGS: 361 19:54:07 -306.992879 4.229644 BFGS: 362 19:54:08 -307.391805 4.202250 BFGS: 363 19:54:09 -307.788039 4.174955 BFGS: 364 19:54:10 -308.181598 4.147760 BFGS: 365 19:54:12 -308.572503 4.120665 BFGS: 366 19:54:13 -308.960770 4.093670 BFGS: 367 19:54:17 -309.346421 4.066775 BFGS: 368 19:54:20 -309.729474 4.039982 BFGS: 369 19:54:21 -310.109949 4.013290 BFGS: 370 19:54:22 -310.487866 3.986699 BFGS: 371 19:54:23 -310.863246 3.960208 BFGS: 372 19:54:23 -311.236108 3.933818 BFGS: 373 19:54:24 -311.606473 3.907528 BFGS: 374 19:54:25 -311.974362 3.881337 BFGS: 375 19:54:25 -312.339796 3.855245 BFGS: 376 19:54:26 -312.702795 3.829249 BFGS: 377 19:54:27 -313.063381 3.803350 BFGS: 378 19:54:29 -313.421573 3.777545 BFGS: 379 19:54:29 -313.777393 3.751832 BFGS: 380 19:54:29 -314.130860 3.726210 BFGS: 381 19:54:31 -314.481995 3.700675 BFGS: 382 19:54:32 -314.830817 3.675227 BFGS: 383 19:54:34 -315.177345 3.649861 BFGS: 384 19:54:35 -315.521599 3.624575 BFGS: 385 19:54:37 -315.863595 3.599366 BFGS: 386 19:54:37 -316.203352 3.574230 BFGS: 387 19:54:39 -316.540886 3.549164 BFGS: 388 19:54:40 -316.876212 3.524163 BFGS: 389 19:54:42 -317.209345 3.499223 BFGS: 390 19:54:42 -317.540297 3.474341 BFGS: 391 19:54:43 -317.869082 3.449513 BFGS: 392 19:54:44 -318.195710 3.424733 BFGS: 393 19:54:45 -318.520190 3.399997 BFGS: 394 19:54:47 -318.842530 3.375302 BFGS: 395 19:54:47 -319.162736 3.350642 BFGS: 396 19:54:47 -319.480814 3.326014 BFGS: 397 19:54:48 -319.796765 3.301413 BFGS: 398 19:54:49 -320.110591 3.276835 BFGS: 399 19:54:51 -320.422291 3.252277 BFGS: 400 19:54:52 -320.731862 3.227735 BFGS: 401 19:54:53 -321.039301 3.203205 BFGS: 402 19:54:54 -321.344600 3.178686 BFGS: 403 19:54:55 -321.647752 3.154174 BFGS: 404 19:54:56 -321.948747 3.129667 BFGS: 405 19:54:56 -322.247574 3.105164 BFGS: 406 19:54:57 -322.544220 3.080663 BFGS: 407 19:54:58 -322.838672 3.056164 BFGS: 408 19:55:00 -323.130915 3.031666 BFGS: 409 19:55:01 -323.420934 3.007169 BFGS: 410 19:55:02 -323.708712 2.982674 BFGS: 411 19:55:02 -323.994235 2.958182 BFGS: 412 19:55:03 -324.277485 2.933694 BFGS: 413 19:55:04 -324.558447 2.909212 BFGS: 414 19:55:04 -324.837105 2.884739 BFGS: 415 19:55:05 -325.113447 2.860276 BFGS: 416 19:55:06 -325.387458 2.835826 BFGS: 417 19:55:06 -325.659126 2.811392 BFGS: 418 19:55:07 -325.928440 2.786976 BFGS: 419 19:55:08 -326.195391 2.762583 BFGS: 420 19:55:08 -326.459971 2.738213 BFGS: 421 19:55:08 -326.722172 2.713871 BFGS: 422 19:55:09 -326.981990 2.689559 BFGS: 423 19:55:10 -327.239422 2.665280 BFGS: 424 19:55:10 -327.494463 2.641037 BFGS: 425 19:55:11 -327.747114 2.616830 BFGS: 426 19:55:11 -327.997373 2.592664 BFGS: 427 19:55:11 -328.245243 2.568539 BFGS: 428 19:55:12 -328.490723 2.544458 BFGS: 429 19:55:13 -328.733818 2.520423 BFGS: 430 19:55:14 -328.974529 2.496434 BFGS: 431 19:55:15 -329.212861 2.472493 BFGS: 432 19:55:16 -329.448819 2.448602 BFGS: 433 19:55:17 -329.682406 2.424761 BFGS: 434 19:55:19 -329.913627 2.400972 BFGS: 435 19:55:20 -330.142488 2.377235 BFGS: 436 19:55:22 -330.368995 2.353551 BFGS: 437 19:55:22 -330.593153 2.329922 BFGS: 438 19:55:23 -330.814968 2.306347 BFGS: 439 19:55:24 -331.034446 2.282828 BFGS: 440 19:55:24 -331.251594 2.259366 BFGS: 441 19:55:25 -331.466418 2.235961 BFGS: 442 19:55:25 -331.678924 2.212614 BFGS: 443 19:55:26 -331.889120 2.189325 BFGS: 444 19:55:27 -332.097012 2.166096 BFGS: 445 19:55:28 -332.302608 2.142926 BFGS: 446 19:55:28 -332.505915 2.119818 BFGS: 447 19:55:30 -332.706940 2.096770 BFGS: 448 19:55:30 -332.905692 2.073785 BFGS: 449 19:55:31 -333.102177 2.050862 BFGS: 450 19:55:32 -333.296405 2.028003 BFGS: 451 19:55:33 -333.488382 2.005207 BFGS: 452 19:55:34 -333.678119 1.982476 BFGS: 453 19:55:35 -333.865622 1.959811 BFGS: 454 19:55:37 -334.050902 1.937211 BFGS: 455 19:55:38 -334.233966 1.914678 BFGS: 456 19:55:38 -334.414825 1.892211 BFGS: 457 19:55:39 -334.593487 1.869813 BFGS: 458 19:55:40 -334.769962 1.847483 BFGS: 459 19:55:41 -334.944259 1.825223 BFGS: 460 19:55:42 -335.116390 1.803032 BFGS: 461 19:55:42 -335.286363 1.780912 BFGS: 462 19:55:43 -335.454188 1.758862 BFGS: 463 19:55:44 -335.619878 1.736885 BFGS: 464 19:55:44 -335.783441 1.714980 BFGS: 465 19:55:44 -335.944888 1.693149 BFGS: 466 19:55:44 -336.104232 1.671391 BFGS: 467 19:55:45 -336.261482 1.649709 BFGS: 468 19:55:46 -336.416651 1.628102 BFGS: 469 19:55:47 -336.569750 1.606571 BFGS: 470 19:55:48 -336.720789 1.585117 BFGS: 471 19:55:49 -336.869783 1.563742 BFGS: 472 19:55:50 -337.016741 1.542445 BFGS: 473 19:55:51 -337.161677 1.521228 BFGS: 474 19:55:53 -337.304603 1.500091 BFGS: 475 19:55:53 -337.445531 1.479036 BFGS: 476 19:55:54 -337.584475 1.458064 BFGS: 477 19:55:55 -337.721447 1.437175 BFGS: 478 19:55:55 -337.856460 1.416370 BFGS: 479 19:55:56 -337.989527 1.395651 BFGS: 480 19:55:57 -338.120662 1.375019 BFGS: 481 19:55:58 -338.249879 1.354474 BFGS: 482 19:55:59 -338.377190 1.334019 BFGS: 483 19:56:00 -338.502611 1.313653 BFGS: 484 19:56:01 -338.626155 1.293379 BFGS: 485 19:56:02 -338.747837 1.273198 BFGS: 486 19:56:03 -338.867670 1.253111 BFGS: 487 19:56:04 -338.985670 1.233120 BFGS: 488 19:56:05 -339.101852 1.213225 BFGS: 489 19:56:05 -339.216230 1.193429 BFGS: 490 19:56:06 -339.328820 1.173733 BFGS: 491 19:56:07 -339.439637 1.154139 BFGS: 492 19:56:08 -339.548697 1.134648 BFGS: 493 19:56:08 -339.656015 1.115261 BFGS: 494 19:56:08 -339.761608 1.095982 BFGS: 495 19:56:09 -339.865492 1.076811 BFGS: 496 19:56:10 -339.967683 1.057750 BFGS: 497 19:56:11 -340.068198 1.038801 BFGS: 498 19:56:12 -340.167054 1.019966 BFGS: 499 19:56:13 -340.264267 1.001247 BFGS: 500 19:56:14 -340.359855 0.982646 BFGS: 501 19:56:15 -340.453836 0.964164 BFGS: 502 19:56:16 -340.546226 0.945804 BFGS: 503 19:56:18 -340.637044 0.927568 BFGS: 504 19:56:18 -340.726307 0.909456 BFGS: 505 19:56:19 -340.814033 0.891472 BFGS: 506 19:56:21 -340.900239 0.873615 BFGS: 507 19:56:22 -340.984945 0.855889 BFGS: 508 19:56:22 -341.068167 0.838294 BFGS: 509 19:56:24 -341.149922 0.820832 BFGS: 510 19:56:26 -341.230229 0.803503 BFGS: 511 19:56:27 -341.309104 0.786307 BFGS: 512 19:56:28 -341.386564 0.769247 BFGS: 513 19:56:30 -341.462624 0.752320 BFGS: 514 19:56:31 -341.537300 0.735528 BFGS: 515 19:56:32 -341.610605 0.718868 BFGS: 516 19:56:33 -341.682553 0.702340 BFGS: 517 19:56:34 -341.753156 0.685942 BFGS: 518 19:56:35 -341.822423 0.669671 BFGS: 519 19:56:37 -341.890362 0.653524 BFGS: 520 19:56:37 -341.956981 0.637497 BFGS: 521 19:56:38 -342.022283 0.621586 BFGS: 522 19:56:40 -342.086271 0.605785 BFGS: 523 19:56:41 -342.148942 0.590089 BFGS: 524 19:56:43 -342.210294 0.574491 BFGS: 525 19:56:44 -342.270320 0.558984 BFGS: 526 19:56:45 -342.329009 0.543560 BFGS: 527 19:56:45 -342.386349 0.528210 BFGS: 528 19:56:46 -342.442324 0.512925 BFGS: 529 19:56:47 -342.496915 0.497697 BFGS: 530 19:56:47 -342.550099 0.482516 BFGS: 531 19:56:48 -342.601854 0.467374 BFGS: 532 19:56:49 -342.652153 0.452260 BFGS: 533 19:56:50 -342.700967 0.437167 BFGS: 534 19:56:50 -342.748268 0.422086 BFGS: 535 19:56:51 -342.794027 0.407011 BFGS: 536 19:56:51 -342.838216 0.391934 BFGS: 537 19:56:51 -342.880805 0.376850 BFGS: 538 19:56:51 -342.921770 0.361756 BFGS: 539 19:56:52 -342.961087 0.346650 BFGS: 540 19:56:53 -342.998736 0.331529 BFGS: 541 19:56:54 -343.034699 0.316395 BFGS: 542 19:56:55 -343.068964 0.301250 BFGS: 543 19:56:57 -343.101523 0.286096 BFGS: 544 19:56:58 -343.132372 0.270938 BFGS: 545 19:56:59 -343.161512 0.255783 BFGS: 546 19:57:00 -343.188949 0.240638 BFGS: 547 19:57:00 -343.214693 0.225511 BFGS: 548 19:57:01 -343.238760 0.210413 BFGS: 549 19:57:02 -343.261169 0.195353 BFGS: 550 19:57:03 -343.281944 0.180343 BFGS: 551 19:57:03 -343.301113 0.165397 BFGS: 552 19:57:05 -343.318709 0.150528 BFGS: 553 19:57:06 -343.334767 0.135751 BFGS: 554 19:57:07 -343.349327 0.121083 BFGS: 555 19:57:07 -343.362434 0.112721 BFGS: 556 19:57:08 -343.374139 0.112330 BFGS: 557 19:57:09 -343.384498 0.114272 BFGS: 558 19:57:09 -343.393574 0.120542 BFGS: 559 19:57:10 -343.401442 0.126552 BFGS: 560 19:57:12 -343.408192 0.132246 BFGS: 561 19:57:13 -343.413936 0.137539 BFGS: 562 19:57:14 -343.418823 0.142305 BFGS: 563 19:57:15 -343.423061 0.146342 BFGS: 564 19:57:16 -343.426962 0.149288 BFGS: 565 19:57:16 -343.431028 0.150421 BFGS: 566 19:57:17 -343.436153 0.147942 BFGS: 567 19:57:17 -343.442968 0.137616 BFGS: 568 19:57:18 -343.449721 0.119622 BFGS: 569 19:57:18 -343.453869 0.104096 BFGS: 570 19:57:18 -343.455791 0.093525 BFGS: 571 19:57:18 -343.456574 0.087819 BFGS: 572 19:57:18 -343.457338 0.083402 BFGS: 573 19:57:18 -343.458972 0.074360 BFGS: 574 19:57:19 -343.460572 0.065338 BFGS: 575 19:57:19 -343.461678 0.059635 BFGS: 576 19:57:20 -343.462299 0.057961 BFGS: 577 19:57:21 -343.463087 0.056685 BFGS: 578 19:57:21 -343.464702 0.053261 BFGS: 579 19:57:22 -343.467334 0.047548 BFGS: 580 19:57:23 -343.471067 0.044265 BFGS: 581 19:57:23 -343.474510 0.032906 BFGS: 582 19:57:24 -343.476165 0.019121 BFGS: 583 19:57:25 -343.476792 0.016840 BFGS: 584 19:57:26 -343.477305 0.014514 BFGS: 585 19:57:27 -343.477788 0.012378 BFGS: 586 19:57:28 -343.478183 0.008623 BFGS: 587 19:57:29 -343.478394 0.009418 BFGS: 588 19:57:30 -343.478532 0.009363 BFGS: 589 19:57:30 -343.478664 0.007232 BFGS: 590 19:57:31 -343.478765 0.004722 BFGS: 591 19:57:32 -343.478811 0.004572 BFGS: 592 19:57:33 -343.478835 0.004701 BFGS: 593 19:57:34 -343.478862 0.004624 BFGS: 594 19:57:35 -343.478902 0.004239 BFGS: 595 19:57:36 -343.478939 0.003569 BFGS: 596 19:57:38 -343.478961 0.003350 BFGS: 597 19:57:39 -343.478972 0.002787 BFGS: 598 19:57:40 -343.478979 0.003080 BFGS: 599 19:57:40 -343.478983 0.003133 BFGS: 600 19:57:41 -343.478986 0.002948 BFGS: 601 19:57:41 -343.478987 0.002689 BFGS: 602 19:57:43 -343.478989 0.002801 BFGS: 603 19:57:44 -343.478992 0.003097 BFGS: 604 19:57:44 -343.478996 0.003387 BFGS: 605 19:57:45 -343.479000 0.003526 BFGS: 606 19:57:46 -343.479004 0.003460 BFGS: 607 19:57:47 -343.479008 0.003216 BFGS: 608 19:57:48 -343.479013 0.002882 BFGS: 609 19:57:51 -343.479017 0.002622 BFGS: 610 19:57:52 -343.479021 0.002577 BFGS: 611 19:57:53 -343.479024 0.002733 BFGS: 612 19:57:55 -343.479025 0.002922 BFGS: 613 19:57:57 -343.479026 0.003002 BFGS: 614 19:57:57 -343.479026 0.002980 BFGS: 615 19:57:58 -343.479027 0.002831 BFGS: 616 19:58:00 -343.479029 0.002438 BFGS: 617 19:58:01 -343.479031 0.001700 BFGS: 618 19:58:02 -343.479034 0.001175 BFGS: 619 19:58:03 -343.479036 0.000946 BFGS: 620 19:58:06 -343.479037 0.000496 BFGS: 621 19:58:08 -343.479037 0.000208 BFGS: 622 19:58:09 -343.479038 0.000055 BFGS: 623 19:58:10 -343.479038 0.000030 BFGS: 624 19:58:11 -343.479038 0.000008 BFGS: 625 19:58:12 -343.479038 0.000005 BFGS: 626 19:58:13 -343.479038 0.000003 BFGS: 627 19:58:14 -343.479038 0.000001 BFGS: 628 19:58:15 -343.479038 0.000000 BFGS: 629 19:58:17 -343.479038 0.000000 BFGS: 630 19:58:18 -343.479038 0.000000 Minimization converged after 630 steps. Maximum force component: 2.383494651444379e-09 eV/Angstrom Maximum stress component: 3.865294260388942e-11 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 = [[0.37222736 0.6651122 0.83198303] [0.62777264 0.3348878 0.83198303] [0.62777264 0.6651122 0.16801697] [0.37222736 0.3348878 0.16801697] [0.87777264 0.5848878 0.41801697] [0.62222736 0.9151122 0.41801697] [0.62222736 0.5848878 0.08198303] [0.87777264 0.9151122 0.08198303] [0.37222736 0.1651122 0.33198303] [0.62777264 0.8348878 0.33198303] [0.62777264 0.1651122 0.66801697] [0.37222736 0.8348878 0.66801697] [0.87777264 0.0848878 0.91801697] [0.62222736 0.4151122 0.91801697] [0.62222736 0.0848878 0.58198303] [0.87777264 0.4151122 0.58198303] [0.87222736 0.6651122 0.33198303] [0.12777264 0.3348878 0.33198303] [0.12777264 0.6651122 0.66801697] [0.87222736 0.3348878 0.66801697] [0.37777264 0.5848878 0.91801697] [0.12222736 0.9151122 0.91801697] [0.12222736 0.5848878 0.58198303] [0.37777264 0.9151122 0.58198303] [0.87222736 0.1651122 0.83198303] [0.12777264 0.8348878 0.83198303] [0.12777264 0.1651122 0.16801697] [0.87222736 0.8348878 0.16801697] [0.37777264 0.0848878 0.41801697] [0.12222736 0.4151122 0.41801697] [0.12222736 0.0848878 0.08198303] [0.37777264 0.4151122 0.08198303] [0.4536161 0.03810312 0.95820188] [0.5463839 0.96189688 0.95820188] [0.5463839 0.03810312 0.04179812] [0.4536161 0.96189688 0.04179812] [0.7963839 0.21189688 0.29179812] [0.7036161 0.28810312 0.29179812] [0.7036161 0.21189688 0.20820188] [0.7963839 0.28810312 0.20820188] [0.4536161 0.53810312 0.45820188] [0.5463839 0.46189688 0.45820188] [0.5463839 0.53810312 0.54179812] [0.4536161 0.46189688 0.54179812] [0.7963839 0.71189688 0.79179812] [0.7036161 0.78810312 0.79179812] [0.7036161 0.71189688 0.70820188] [0.7963839 0.78810312 0.70820188] [0.9536161 0.03810312 0.45820188] [0.0463839 0.96189688 0.45820188] [0.0463839 0.03810312 0.54179812] [0.9536161 0.96189688 0.54179812] [0.2963839 0.21189688 0.79179812] [0.2036161 0.28810312 0.79179812] [0.2036161 0.21189688 0.70820188] [0.2963839 0.28810312 0.70820188] [0.9536161 0.53810312 0.95820188] [0.0463839 0.46189688 0.95820188] [0.0463839 0.53810312 0.04179812] [0.9536161 0.46189688 0.04179812] [0.2963839 0.71189688 0.29179812] [0.2036161 0.78810312 0.29179812] [0.2036161 0.71189688 0.20820188] [0.2963839 0.78810312 0.20820188] [0.79541856 0.66870861 0.87981507] [0.20458144 0.33129139 0.87981507] [0.20458144 0.66870861 0.12018493] [0.79541856 0.33129139 0.12018493] [0.45458144 0.58129139 0.37018493] [0.04541856 0.91870861 0.37018493] [0.04541856 0.58129139 0.12981507] [0.45458144 0.91870861 0.12981507] [0.79541856 0.16870861 0.37981507] [0.20458144 0.83129139 0.37981507] [0.20458144 0.16870861 0.62018493] [0.79541856 0.83129139 0.62018493] [0.45458144 0.08129139 0.87018493] [0.04541856 0.41870861 0.87018493] [0.04541856 0.08129139 0.62981507] [0.45458144 0.41870861 0.62981507] [0.29541856 0.66870861 0.37981507] [0.70458144 0.33129139 0.37981507] [0.70458144 0.66870861 0.62018493] [0.29541856 0.33129139 0.62018493] [0.95458144 0.58129139 0.87018493] [0.54541856 0.91870861 0.87018493] [0.54541856 0.58129139 0.62981507] [0.95458144 0.91870861 0.62981507] [0.29541856 0.16870861 0.87981507] [0.70458144 0.83129139 0.87981507] [0.70458144 0.16870861 0.12018493] [0.29541856 0.83129139 0.12018493] [0.95458144 0.08129139 0.37018493] [0.54541856 0.41870861 0.37018493] [0.54541856 0.08129139 0.12981507] [0.95458144 0.41870861 0.12981507] [0.7968862 0.7330239 0.03893989] [0.2031138 0.2669761 0.03893989] [0.2031138 0.7330239 0.96106011] [0.7968862 0.2669761 0.96106011] [0.4531138 0.5169761 0.21106011] [0.0468862 0.9830239 0.21106011] [0.0468862 0.5169761 0.28893989] [0.4531138 0.9830239 0.28893989] [0.7968862 0.2330239 0.53893989] [0.2031138 0.7669761 0.53893989] [0.2031138 0.2330239 0.46106011] [0.7968862 0.7669761 0.46106011] [0.4531138 0.0169761 0.71106011] [0.0468862 0.4830239 0.71106011] [0.0468862 0.0169761 0.78893989] [0.4531138 0.4830239 0.78893989] [0.2968862 0.7330239 0.53893989] [0.7031138 0.2669761 0.53893989] [0.7031138 0.7330239 0.46106011] [0.2968862 0.2669761 0.46106011] [0.9531138 0.5169761 0.71106011] [0.5468862 0.9830239 0.71106011] [0.5468862 0.5169761 0.78893989] [0.9531138 0.9830239 0.78893989] [0.2968862 0.2330239 0.03893989] [0.7031138 0.7669761 0.03893989] [0.7031138 0.2330239 0.96106011] [0.2968862 0.7669761 0.96106011] [0.9531138 0.0169761 0.21106011] [0.5468862 0.4830239 0.21106011] [0.5468862 0.0169761 0.28893989] [0.9531138 0.4830239 0.28893989]] cellpar = Cell([32.40721037474425, 3.183447928115824, 36.0524374544899]) forces = [[-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11]] stress = [-9.63433879e-12 -3.86529426e-11 -2.47181528e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.6834299814155855 =============================================== ==== 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 19:58:48 844.355283 38.128955 BFGS: 1 19:58:48 632.904622 32.398756 BFGS: 2 19:58:50 473.492563 27.871610 BFGS: 3 19:58:51 338.371245 23.976966 BFGS: 4 19:58:52 238.138364 20.717656 BFGS: 5 19:58:54 170.774199 18.466773 BFGS: 6 19:58:54 121.364374 16.847559 BFGS: 7 19:58:55 83.819795 15.560839 BFGS: 8 19:58:55 53.965550 14.522966 BFGS: 9 19:58:57 29.754466 13.655030 BFGS: 10 19:58:59 9.723442 12.918148 BFGS: 11 19:59:00 -7.101520 12.282191 BFGS: 12 19:59:02 -21.440148 11.726561 BFGS: 13 19:59:03 -33.821732 11.369364 BFGS: 14 19:59:05 -44.643038 11.286967 BFGS: 15 19:59:07 -54.203825 11.209690 BFGS: 16 19:59:08 -62.733283 11.136333 BFGS: 17 19:59:11 -70.408803 11.066090 BFGS: 18 19:59:14 -77.369447 10.998413 BFGS: 19 19:59:15 -83.725594 10.932925 BFGS: 20 19:59:17 -89.565894 10.869357 BFGS: 21 19:59:18 -94.962320 10.807518 BFGS: 22 19:59:19 -99.973892 10.747260 BFGS: 23 19:59:20 -104.649452 10.688474 BFGS: 24 19:59:20 -109.029768 10.631068 BFGS: 25 19:59:23 -113.149134 10.574967 BFGS: 26 19:59:25 -117.036622 10.520108 BFGS: 27 19:59:27 -120.717049 10.466434 BFGS: 28 19:59:29 -124.211742 10.413895 BFGS: 29 19:59:31 -127.539152 10.362445 BFGS: 30 19:59:32 -130.715338 10.312044 BFGS: 31 19:59:35 -133.754354 10.262652 BFGS: 32 19:59:37 -136.668571 10.214234 BFGS: 33 19:59:38 -139.468931 10.166755 BFGS: 34 19:59:40 -142.165156 10.120182 BFGS: 35 19:59:42 -144.765920 10.074484 BFGS: 36 19:59:43 -147.278995 10.029627 BFGS: 37 19:59:45 -149.711359 9.985578 BFGS: 38 19:59:46 -152.069301 9.942305 BFGS: 39 19:59:48 -154.358500 9.899771 BFGS: 40 19:59:51 -156.584089 9.857938 BFGS: 41 19:59:53 -158.750713 9.816767 BFGS: 42 19:59:55 -160.862581 9.776213 BFGS: 43 19:59:59 -162.923498 9.736232 BFGS: 44 20:00:02 -164.936906 9.696772 BFGS: 45 20:00:04 -166.905912 9.657782 BFGS: 46 20:00:05 -168.833311 9.619206 BFGS: 47 20:00:07 -170.721615 9.580986 BFGS: 48 20:00:08 -172.573070 9.543061 BFGS: 49 20:00:09 -174.389680 9.505371 BFGS: 50 20:00:10 -176.173226 9.467855 BFGS: 51 20:00:11 -177.925287 9.430453 BFGS: 52 20:00:12 -179.647256 9.393109 BFGS: 53 20:00:13 -181.340369 9.355768 BFGS: 54 20:00:14 -183.005714 9.318382 BFGS: 55 20:00:16 -184.644263 9.280908 BFGS: 56 20:00:18 -186.256878 9.243307 BFGS: 57 20:00:23 -187.844343 9.205552 BFGS: 58 20:00:24 -189.407367 9.167618 BFGS: 59 20:00:25 -190.946609 9.129491 BFGS: 60 20:00:28 -192.462685 9.091161 BFGS: 61 20:00:29 -193.956181 9.052626 BFGS: 62 20:00:30 -195.427659 9.013886 BFGS: 63 20:00:32 -196.877662 8.974947 BFGS: 64 20:00:34 -198.306724 8.935820 BFGS: 65 20:00:35 -199.715366 8.896514 BFGS: 66 20:00:36 -201.104098 8.857042 BFGS: 67 20:00:37 -202.473424 8.817417 BFGS: 68 20:00:38 -203.823836 8.777650 BFGS: 69 20:00:39 -205.155817 8.737755 BFGS: 70 20:00:40 -206.469839 8.697742 BFGS: 71 20:00:41 -207.766360 8.657621 BFGS: 72 20:00:42 -209.045828 8.617402 BFGS: 73 20:00:43 -210.308674 8.577093 BFGS: 74 20:00:44 -211.555318 8.536702 BFGS: 75 20:00:46 -212.786164 8.496236 BFGS: 76 20:00:47 -214.001602 8.455702 BFGS: 77 20:00:49 -215.202010 8.415106 BFGS: 78 20:00:52 -216.387749 8.374455 BFGS: 79 20:00:53 -217.559171 8.333755 BFGS: 80 20:00:54 -218.716610 8.293012 BFGS: 81 20:00:55 -219.860393 8.252231 BFGS: 82 20:00:56 -220.990833 8.211419 BFGS: 83 20:00:58 -222.108230 8.170582 BFGS: 84 20:00:58 -223.212875 8.129724 BFGS: 85 20:00:59 -224.305050 8.088852 BFGS: 86 20:01:00 -225.385025 8.047970 BFGS: 87 20:01:01 -226.453059 8.007085 BFGS: 88 20:01:01 -227.509405 7.966200 BFGS: 89 20:01:03 -228.554306 7.925321 BFGS: 90 20:01:04 -229.587996 7.884452 BFGS: 91 20:01:04 -230.610699 7.843598 BFGS: 92 20:01:05 -231.622634 7.802763 BFGS: 93 20:01:06 -232.624010 7.761951 BFGS: 94 20:01:06 -233.615031 7.721165 BFGS: 95 20:01:07 -234.595889 7.680410 BFGS: 96 20:01:08 -235.566775 7.639688 BFGS: 97 20:01:09 -236.527868 7.599002 BFGS: 98 20:01:09 -237.479344 7.558355 BFGS: 99 20:01:13 -238.421369 7.517750 BFGS: 100 20:01:14 -239.354108 7.477189 BFGS: 101 20:01:15 -240.277716 7.436675 BFGS: 102 20:01:17 -241.192343 7.396210 BFGS: 103 20:01:18 -242.098135 7.355795 BFGS: 104 20:01:19 -242.995233 7.315433 BFGS: 105 20:01:20 -243.883772 7.275126 BFGS: 106 20:01:22 -244.763882 7.234874 BFGS: 107 20:01:25 -245.635690 7.194679 BFGS: 108 20:01:25 -246.499319 7.154544 BFGS: 109 20:01:26 -247.354885 7.114468 BFGS: 110 20:01:28 -248.202503 7.074454 BFGS: 111 20:01:30 -249.042285 7.034503 BFGS: 112 20:01:33 -249.874336 6.994616 BFGS: 113 20:01:33 -250.698761 6.954793 BFGS: 114 20:01:34 -251.515661 6.915037 BFGS: 115 20:01:35 -252.325133 6.875347 BFGS: 116 20:01:36 -253.127272 6.835725 BFGS: 117 20:01:37 -253.922171 6.796172 BFGS: 118 20:01:39 -254.709917 6.756689 BFGS: 119 20:01:39 -255.490599 6.717276 BFGS: 120 20:01:40 -256.264302 6.677935 BFGS: 121 20:01:41 -257.031107 6.638665 BFGS: 122 20:01:41 -257.791094 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0.170952 BFGS: 473 20:06:44 -324.840505 0.171346 BFGS: 474 20:06:45 -324.848740 0.171722 BFGS: 475 20:06:45 -324.856982 0.172080 BFGS: 476 20:06:46 -324.865231 0.172420 BFGS: 477 20:06:47 -324.873487 0.172740 BFGS: 478 20:06:48 -324.881749 0.173041 BFGS: 479 20:06:49 -324.890017 0.173323 BFGS: 480 20:06:50 -324.898290 0.173584 BFGS: 481 20:06:51 -324.906569 0.173826 BFGS: 482 20:06:52 -324.914852 0.174047 BFGS: 483 20:06:52 -324.923139 0.174248 BFGS: 484 20:06:54 -324.931431 0.174429 BFGS: 485 20:06:55 -324.939726 0.174589 BFGS: 486 20:06:55 -324.948024 0.174728 BFGS: 487 20:06:57 -324.956324 0.174847 BFGS: 488 20:06:58 -324.964627 0.174946 BFGS: 489 20:06:58 -324.972931 0.175024 BFGS: 490 20:06:59 -324.981237 0.175081 BFGS: 491 20:07:00 -324.989544 0.175119 BFGS: 492 20:07:00 -324.997851 0.175137 BFGS: 493 20:07:01 -325.006158 0.175135 BFGS: 494 20:07:02 -325.014465 0.175114 BFGS: 495 20:07:03 -325.022772 0.175075 BFGS: 496 20:07:03 -325.031078 0.175017 BFGS: 497 20:07:03 -325.039383 0.174941 BFGS: 498 20:07:04 -325.047687 0.174848 BFGS: 499 20:07:04 -325.055990 0.174738 BFGS: 500 20:07:05 -325.064291 0.174613 BFGS: 501 20:07:06 -325.072591 0.174472 BFGS: 502 20:07:08 -325.080890 0.174316 BFGS: 503 20:07:09 -325.089188 0.174146 BFGS: 504 20:07:10 -325.097485 0.173964 BFGS: 505 20:07:11 -325.105782 0.173770 BFGS: 506 20:07:11 -325.114079 0.173565 BFGS: 507 20:07:12 -325.122376 0.173350 BFGS: 508 20:07:12 -325.130675 0.173126 BFGS: 509 20:07:12 -325.138976 0.172895 BFGS: 510 20:07:13 -325.147281 0.172659 BFGS: 511 20:07:14 -325.155590 0.172417 BFGS: 512 20:07:16 -325.163906 0.172173 BFGS: 513 20:07:17 -325.172229 0.171928 BFGS: 514 20:07:19 -325.180561 0.171683 BFGS: 515 20:07:19 -325.188905 0.171442 BFGS: 516 20:07:20 -325.197263 0.171205 BFGS: 517 20:07:20 -325.205637 0.170975 BFGS: 518 20:07:21 -325.214031 0.170755 BFGS: 519 20:07:22 -325.222448 0.170547 BFGS: 520 20:07:23 -325.230891 0.170355 BFGS: 521 20:07:24 -325.239365 0.171045 BFGS: 522 20:07:25 -325.247874 0.172762 BFGS: 523 20:07:26 -325.256422 0.174519 BFGS: 524 20:07:26 -325.265017 0.176321 BFGS: 525 20:07:27 -325.273663 0.178170 BFGS: 526 20:07:28 -325.282368 0.180071 BFGS: 527 20:07:29 -325.291139 0.182026 BFGS: 528 20:07:30 -325.299985 0.184040 BFGS: 529 20:07:32 -325.308914 0.186118 BFGS: 530 20:07:34 -325.317937 0.188265 BFGS: 531 20:07:35 -325.327064 0.190484 BFGS: 532 20:07:35 -325.336308 0.192782 BFGS: 533 20:07:36 -325.345679 0.195164 BFGS: 534 20:07:37 -325.355191 0.197634 BFGS: 535 20:07:39 -325.364850 0.200194 BFGS: 536 20:07:39 -325.374612 0.202815 BFGS: 537 20:07:41 -325.384689 0.205584 BFGS: 538 20:07:41 -325.395300 0.208576 BFGS: 539 20:07:43 -325.406687 0.211872 BFGS: 540 20:07:44 -325.419146 0.215572 BFGS: 541 20:07:45 -325.433059 0.219804 BFGS: 542 20:07:45 -325.448963 0.224745 BFGS: 543 20:07:46 -325.467652 0.230646 BFGS: 544 20:07:46 -325.490386 0.237869 BFGS: 545 20:07:47 -325.519301 0.246950 BFGS: 546 20:07:49 -325.558230 0.258664 BFGS: 547 20:07:49 -325.614286 0.274001 BFGS: 548 20:07:50 -325.700171 0.293834 BFGS: 549 20:07:51 -325.835585 0.318195 BFGS: 550 20:07:52 -326.046816 0.346143 BFGS: 551 20:07:53 -326.368723 0.380276 BFGS: 552 20:07:54 -326.847249 0.437991 BFGS: 553 20:07:54 -327.535352 0.503061 BFGS: 554 20:07:56 -328.462794 0.571252 BFGS: 555 20:07:56 -329.411951 0.620738 BFGS: 556 20:07:57 -329.957402 0.630436 BFGS: 557 20:07:58 -330.327733 0.625172 BFGS: 558 20:07:58 -330.624604 0.613394 BFGS: 559 20:07:59 -330.877596 0.597371 BFGS: 560 20:07:59 -331.101872 0.578060 BFGS: 561 20:08:00 -331.306064 0.555842 BFGS: 562 20:08:01 -331.495982 0.530794 BFGS: 563 20:08:01 -331.675871 0.502762 BFGS: 564 20:08:02 -331.849214 0.471368 BFGS: 565 20:08:03 -332.019205 0.435955 BFGS: 566 20:08:03 -332.189206 0.395469 BFGS: 567 20:08:04 -332.363278 0.348209 BFGS: 568 20:08:05 -332.547076 0.304721 BFGS: 569 20:08:06 -332.743617 0.329957 BFGS: 570 20:08:09 -332.913529 0.356476 BFGS: 571 20:08:09 -333.063766 0.380158 BFGS: 572 20:08:10 -333.200303 0.401130 BFGS: 573 20:08:10 -333.327973 0.419689 BFGS: 574 20:08:11 -333.450745 0.436176 BFGS: 575 20:08:11 -333.572298 0.450764 BFGS: 576 20:08:11 -333.701004 0.463707 BFGS: 577 20:08:12 -333.840618 0.474335 BFGS: 578 20:08:13 -334.003981 0.482827 BFGS: 579 20:08:14 -334.198759 0.489294 BFGS: 580 20:08:15 -334.439470 0.494713 BFGS: 581 20:08:15 -334.731980 0.506605 BFGS: 582 20:08:17 -335.073858 0.511498 BFGS: 583 20:08:17 -335.444054 0.520090 BFGS: 584 20:08:19 -335.810846 0.560516 BFGS: 585 20:08:20 -336.194333 0.608258 BFGS: 586 20:08:20 -336.520064 0.664771 BFGS: 587 20:08:22 -336.800015 0.708450 BFGS: 588 20:08:24 -336.994168 0.763648 BFGS: 589 20:08:24 -337.154663 0.769730 BFGS: 590 20:08:25 -337.278816 0.795204 BFGS: 591 20:08:25 -337.390850 0.788673 BFGS: 592 20:08:25 -337.496112 0.775440 BFGS: 593 20:08:26 -337.583085 0.756015 BFGS: 594 20:08:26 -337.655475 0.736519 BFGS: 595 20:08:27 -337.718322 0.717648 BFGS: 596 20:08:27 -337.775093 0.699663 BFGS: 597 20:08:28 -337.827379 0.686541 BFGS: 598 20:08:29 -337.876211 0.676344 BFGS: 599 20:08:29 -337.922240 0.665771 BFGS: 600 20:08:30 -337.965919 0.654923 BFGS: 601 20:08:30 -338.007575 0.643865 BFGS: 602 20:08:31 -338.047452 0.632639 BFGS: 603 20:08:32 -338.085739 0.621276 BFGS: 604 20:08:32 -338.122584 0.609798 BFGS: 605 20:08:33 -338.158105 0.598221 BFGS: 606 20:08:34 -338.192402 0.586559 BFGS: 607 20:08:35 -338.225554 0.574822 BFGS: 608 20:08:35 -338.257631 0.563017 BFGS: 609 20:08:36 -338.288690 0.551150 BFGS: 610 20:08:37 -338.318782 0.539227 BFGS: 611 20:08:38 -338.347950 0.527250 BFGS: 612 20:08:40 -338.376232 0.515223 BFGS: 613 20:08:41 -338.403661 0.503147 BFGS: 614 20:08:41 -338.430267 0.491024 BFGS: 615 20:08:42 -338.456077 0.478854 BFGS: 616 20:08:43 -338.481113 0.466639 BFGS: 617 20:08:44 -338.505397 0.454376 BFGS: 618 20:08:45 -338.528947 0.442067 BFGS: 619 20:08:46 -338.551782 0.429710 BFGS: 620 20:08:46 -338.573916 0.417304 BFGS: 621 20:08:47 -338.595364 0.404847 BFGS: 622 20:08:48 -338.616137 0.392337 BFGS: 623 20:08:49 -338.636247 0.379774 BFGS: 624 20:08:50 -338.655704 0.367154 BFGS: 625 20:08:50 -338.674517 0.354475 BFGS: 626 20:08:52 -338.692695 0.341734 BFGS: 627 20:08:54 -338.710243 0.328930 BFGS: 628 20:08:56 -338.727170 0.316058 BFGS: 629 20:08:57 -338.743480 0.303115 BFGS: 630 20:08:59 -338.759177 0.291747 BFGS: 631 20:08:59 -338.774266 0.281378 BFGS: 632 20:09:00 -338.788750 0.271003 BFGS: 633 20:09:00 -338.802632 0.260615 BFGS: 634 20:09:01 -338.815912 0.250208 BFGS: 635 20:09:02 -338.828594 0.239774 BFGS: 636 20:09:03 -338.840677 0.229308 BFGS: 637 20:09:04 -338.852161 0.218800 BFGS: 638 20:09:05 -338.863046 0.208243 BFGS: 639 20:09:06 -338.873331 0.197626 BFGS: 640 20:09:06 -338.883014 0.186938 BFGS: 641 20:09:06 -338.892094 0.176166 BFGS: 642 20:09:06 -338.900567 0.165405 BFGS: 643 20:09:06 -338.908432 0.155651 BFGS: 644 20:09:07 -338.915686 0.145708 BFGS: 645 20:09:08 -338.922325 0.135543 BFGS: 646 20:09:09 -338.928349 0.125108 BFGS: 647 20:09:09 -338.933759 0.114337 BFGS: 648 20:09:10 -338.938561 0.103131 BFGS: 649 20:09:11 -338.942772 0.091323 BFGS: 650 20:09:12 -338.946438 0.078608 BFGS: 651 20:09:13 -338.949690 0.064280 BFGS: 652 20:09:13 -338.953003 0.048084 BFGS: 653 20:09:13 -338.956130 0.057090 BFGS: 654 20:09:13 -338.961732 0.064956 BFGS: 655 20:09:15 -338.966815 0.065183 BFGS: 656 20:09:16 -338.970849 0.061972 BFGS: 657 20:09:18 -338.974347 0.057276 BFGS: 658 20:09:18 -338.977467 0.051886 BFGS: 659 20:09:19 -338.980284 0.046208 BFGS: 660 20:09:19 -338.982846 0.040471 BFGS: 661 20:09:20 -338.985194 0.038602 BFGS: 662 20:09:22 -338.987362 0.042146 BFGS: 663 20:09:23 -338.989383 0.045433 BFGS: 664 20:09:24 -338.991289 0.048423 BFGS: 665 20:09:26 -338.993106 0.051084 BFGS: 666 20:09:26 -338.994860 0.053396 BFGS: 667 20:09:28 -338.996573 0.055338 BFGS: 668 20:09:30 -338.998263 0.056899 BFGS: 669 20:09:30 -338.999945 0.058065 BFGS: 670 20:09:31 -339.001632 0.058828 BFGS: 671 20:09:31 -339.003331 0.059177 BFGS: 672 20:09:32 -339.005050 0.059102 BFGS: 673 20:09:33 -339.006790 0.058590 BFGS: 674 20:09:34 -339.008553 0.057626 BFGS: 675 20:09:36 -339.010336 0.056189 BFGS: 676 20:09:37 -339.012133 0.054254 BFGS: 677 20:09:39 -339.013936 0.051785 BFGS: 678 20:09:40 -339.015732 0.048733 BFGS: 679 20:09:41 -339.017505 0.045029 BFGS: 680 20:09:41 -339.019231 0.040571 BFGS: 681 20:09:43 -339.020878 0.035191 BFGS: 682 20:09:43 -339.022398 0.028584 BFGS: 683 20:09:44 -339.023712 0.020048 BFGS: 684 20:09:44 -339.024570 0.009473 BFGS: 685 20:09:45 -339.024772 0.007550 BFGS: 686 20:09:45 -339.025095 0.005330 BFGS: 687 20:09:46 -339.025219 0.004842 BFGS: 688 20:09:47 -339.025237 0.004131 BFGS: 689 20:09:48 -339.025259 0.003214 BFGS: 690 20:09:50 -339.025286 0.002548 BFGS: 691 20:09:51 -339.025307 0.003021 BFGS: 692 20:09:52 -339.025315 0.003017 BFGS: 693 20:09:53 -339.025317 0.002938 BFGS: 694 20:09:55 -339.025318 0.002940 BFGS: 695 20:09:56 -339.025319 0.003039 BFGS: 696 20:09:57 -339.025320 0.003186 BFGS: 697 20:09:59 -339.025321 0.003322 BFGS: 698 20:10:00 -339.025322 0.003447 BFGS: 699 20:10:00 -339.025325 0.003561 BFGS: 700 20:10:01 -339.025330 0.003587 BFGS: 701 20:10:02 -339.025340 0.003389 BFGS: 702 20:10:03 -339.025353 0.002869 BFGS: 703 20:10:04 -339.025370 0.003077 BFGS: 704 20:10:05 -339.025390 0.003376 BFGS: 705 20:10:06 -339.025417 0.003484 BFGS: 706 20:10:07 -339.025449 0.003859 BFGS: 707 20:10:07 -339.025475 0.003194 BFGS: 708 20:10:09 -339.025486 0.001923 BFGS: 709 20:10:10 -339.025490 0.001011 BFGS: 710 20:10:11 -339.025491 0.000687 BFGS: 711 20:10:11 -339.025492 0.000342 BFGS: 712 20:10:12 -339.025492 0.000127 BFGS: 713 20:10:12 -339.025492 0.000062 BFGS: 714 20:10:13 -339.025492 0.000039 BFGS: 715 20:10:14 -339.025492 0.000021 BFGS: 716 20:10:14 -339.025492 0.000010 BFGS: 717 20:10:15 -339.025492 0.000003 BFGS: 718 20:10:16 -339.025492 0.000001 BFGS: 719 20:10:17 -339.025492 0.000000 BFGS: 720 20:10:18 -339.025492 0.000000 BFGS: 721 20:10:19 -339.025492 0.000000 BFGS: 722 20:10:19 -339.025492 0.000000 BFGS: 723 20:10:20 -339.025492 0.000000 Minimization converged after 723 steps. Maximum force component: 5.81717205058422e-09 eV/Angstrom Maximum stress component: 6.79674113646087e-11 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 = [[6.87145146e-01 6.33328060e-01 6.73767751e-01] [3.12854854e-01 3.66671940e-01 6.73767751e-01] [3.12854854e-01 6.33328060e-01 3.26232249e-01] [6.87145146e-01 3.66671940e-01 3.26232249e-01] [5.62854854e-01 6.16671940e-01 5.76232249e-01] [9.37145146e-01 8.83328060e-01 5.76232249e-01] [9.37145146e-01 6.16671940e-01 9.23767751e-01] [5.62854854e-01 8.83328060e-01 9.23767751e-01] [6.87145146e-01 1.33328060e-01 1.73767751e-01] [3.12854854e-01 8.66671940e-01 1.73767751e-01] [3.12854854e-01 1.33328060e-01 8.26232249e-01] [6.87145146e-01 8.66671940e-01 8.26232249e-01] [5.62854854e-01 1.16671940e-01 7.62322490e-02] [9.37145146e-01 3.83328060e-01 7.62322490e-02] [9.37145146e-01 1.16671940e-01 4.23767751e-01] [5.62854854e-01 3.83328060e-01 4.23767751e-01] [1.87145146e-01 6.33328060e-01 1.73767751e-01] [8.12854854e-01 3.66671940e-01 1.73767751e-01] [8.12854854e-01 6.33328060e-01 8.26232249e-01] [1.87145146e-01 3.66671940e-01 8.26232249e-01] [6.28548544e-02 6.16671940e-01 7.62322490e-02] [4.37145146e-01 8.83328060e-01 7.62322490e-02] [4.37145146e-01 6.16671940e-01 4.23767751e-01] [6.28548544e-02 8.83328060e-01 4.23767751e-01] [1.87145146e-01 1.33328060e-01 6.73767751e-01] [8.12854854e-01 8.66671940e-01 6.73767751e-01] [8.12854854e-01 1.33328060e-01 3.26232249e-01] [1.87145146e-01 8.66671940e-01 3.26232249e-01] [6.28548544e-02 1.16671940e-01 5.76232249e-01] [4.37145146e-01 3.83328060e-01 5.76232249e-01] [4.37145146e-01 1.16671940e-01 9.23767751e-01] [6.28548544e-02 3.83328060e-01 9.23767751e-01] [6.04800199e-01 3.55052753e-01 1.37135530e-02] [3.95199801e-01 6.44947247e-01 1.37135530e-02] [3.95199801e-01 3.55052753e-01 9.86286447e-01] [6.04800199e-01 6.44947247e-01 9.86286447e-01] [6.45199801e-01 8.94947247e-01 2.36286447e-01] [8.54800199e-01 6.05052753e-01 2.36286447e-01] [8.54800199e-01 8.94947247e-01 2.63713553e-01] [6.45199801e-01 6.05052753e-01 2.63713553e-01] [6.04800199e-01 8.55052753e-01 5.13713553e-01] [3.95199801e-01 1.44947247e-01 5.13713553e-01] [3.95199801e-01 8.55052753e-01 4.86286447e-01] [6.04800199e-01 1.44947247e-01 4.86286447e-01] [6.45199801e-01 3.94947247e-01 7.36286447e-01] [8.54800199e-01 1.05052753e-01 7.36286447e-01] [8.54800199e-01 3.94947247e-01 7.63713553e-01] [6.45199801e-01 1.05052753e-01 7.63713553e-01] [1.04800199e-01 3.55052753e-01 5.13713553e-01] [8.95199801e-01 6.44947247e-01 5.13713553e-01] [8.95199801e-01 3.55052753e-01 4.86286447e-01] [1.04800199e-01 6.44947247e-01 4.86286447e-01] [1.45199801e-01 8.94947247e-01 7.36286447e-01] [3.54800199e-01 6.05052753e-01 7.36286447e-01] [3.54800199e-01 8.94947247e-01 7.63713553e-01] [1.45199801e-01 6.05052753e-01 7.63713553e-01] [1.04800199e-01 8.55052753e-01 1.37135530e-02] [8.95199801e-01 1.44947247e-01 1.37135530e-02] [8.95199801e-01 8.55052753e-01 9.86286447e-01] [1.04800199e-01 1.44947247e-01 9.86286447e-01] [1.45199801e-01 3.94947247e-01 2.36286447e-01] [3.54800199e-01 1.05052753e-01 2.36286447e-01] [3.54800199e-01 3.94947247e-01 2.63713553e-01] [1.45199801e-01 1.05052753e-01 2.63713553e-01] [6.54071348e-01 4.99705306e-01 1.11289836e-01] [3.45928652e-01 5.00294694e-01 1.11289836e-01] [3.45928652e-01 4.99705306e-01 8.88710164e-01] [6.54071348e-01 5.00294694e-01 8.88710164e-01] [5.95928652e-01 7.50294694e-01 1.38710164e-01] [9.04071348e-01 7.49705306e-01 1.38710164e-01] [9.04071348e-01 7.50294694e-01 3.61289836e-01] [5.95928652e-01 7.49705306e-01 3.61289836e-01] [6.54071348e-01 9.99705306e-01 6.11289836e-01] [3.45928652e-01 2.94693773e-04 6.11289836e-01] [3.45928652e-01 9.99705306e-01 3.88710164e-01] [6.54071348e-01 2.94693773e-04 3.88710164e-01] [5.95928652e-01 2.50294694e-01 6.38710164e-01] [9.04071348e-01 2.49705306e-01 6.38710164e-01] [9.04071348e-01 2.50294694e-01 8.61289836e-01] [5.95928652e-01 2.49705306e-01 8.61289836e-01] [1.54071348e-01 4.99705306e-01 6.11289836e-01] [8.45928652e-01 5.00294694e-01 6.11289836e-01] [8.45928652e-01 4.99705306e-01 3.88710164e-01] [1.54071348e-01 5.00294694e-01 3.88710164e-01] [9.59286520e-02 7.50294694e-01 6.38710164e-01] [4.04071348e-01 7.49705306e-01 6.38710164e-01] [4.04071348e-01 7.50294694e-01 8.61289836e-01] [9.59286520e-02 7.49705306e-01 8.61289836e-01] [1.54071348e-01 9.99705306e-01 1.11289836e-01] [8.45928652e-01 2.94693773e-04 1.11289836e-01] [8.45928652e-01 9.99705306e-01 8.88710164e-01] [1.54071348e-01 2.94693773e-04 8.88710164e-01] [9.59286520e-02 2.50294694e-01 1.38710164e-01] [4.04071348e-01 2.49705306e-01 1.38710164e-01] [4.04071348e-01 2.50294694e-01 3.61289836e-01] [9.59286520e-02 2.49705306e-01 3.61289836e-01] [8.15238256e-01 3.83735802e-01 9.59861105e-01] [1.84761744e-01 6.16264198e-01 9.59861105e-01] [1.84761744e-01 3.83735802e-01 4.01388952e-02] [8.15238256e-01 6.16264198e-01 4.01388952e-02] [4.34761744e-01 8.66264198e-01 2.90138895e-01] [6.52382558e-02 6.33735802e-01 2.90138895e-01] [6.52382558e-02 8.66264198e-01 2.09861105e-01] [4.34761744e-01 6.33735802e-01 2.09861105e-01] [8.15238256e-01 8.83735802e-01 4.59861105e-01] [1.84761744e-01 1.16264198e-01 4.59861105e-01] [1.84761744e-01 8.83735802e-01 5.40138895e-01] [8.15238256e-01 1.16264198e-01 5.40138895e-01] [4.34761744e-01 3.66264198e-01 7.90138895e-01] [6.52382558e-02 1.33735802e-01 7.90138895e-01] [6.52382558e-02 3.66264198e-01 7.09861105e-01] [4.34761744e-01 1.33735802e-01 7.09861105e-01] [3.15238256e-01 3.83735802e-01 4.59861105e-01] [6.84761744e-01 6.16264198e-01 4.59861105e-01] [6.84761744e-01 3.83735802e-01 5.40138895e-01] [3.15238256e-01 6.16264198e-01 5.40138895e-01] [9.34761744e-01 8.66264198e-01 7.90138895e-01] [5.65238256e-01 6.33735802e-01 7.90138895e-01] [5.65238256e-01 8.66264198e-01 7.09861105e-01] [9.34761744e-01 6.33735802e-01 7.09861105e-01] [3.15238256e-01 8.83735802e-01 9.59861105e-01] [6.84761744e-01 1.16264198e-01 9.59861105e-01] [6.84761744e-01 8.83735802e-01 4.01388952e-02] [3.15238256e-01 1.16264198e-01 4.01388952e-02] [9.34761744e-01 3.66264198e-01 2.90138895e-01] [5.65238256e-01 1.33735802e-01 2.90138895e-01] [5.65238256e-01 3.66264198e-01 2.09861105e-01] [9.34761744e-01 1.33735802e-01 2.09861105e-01]] cellpar = Cell([13.71384295536859, 11.030156375121242, 24.518424352224677]) forces = [[ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09]] stress = [ 3.43704001e-11 -2.28639095e-11 -6.79674114e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.6486366567056936 =============================================== ==== 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 20:11:00 840.198114 36.980237 BFGS: 1 20:11:01 626.596482 31.558849 BFGS: 2 20:11:01 466.589113 27.401810 BFGS: 3 20:11:04 342.548705 24.096046 BFGS: 4 20:11:05 245.315302 21.288941 BFGS: 5 20:11:06 165.354447 18.702817 BFGS: 6 20:11:07 98.087096 16.357863 BFGS: 7 20:11:08 46.333014 14.455494 BFGS: 8 20:11:09 7.083113 13.270063 BFGS: 9 20:11:10 -24.214159 12.323583 BFGS: 10 20:11:11 -50.162349 11.530456 BFGS: 11 20:11:13 -72.279000 10.839043 BFGS: 12 20:11:15 -91.515285 10.215628 BFGS: 13 20:11:16 -108.491007 9.639542 BFGS: 14 20:11:19 -123.621217 9.126152 BFGS: 15 20:11:20 -137.191127 8.735350 BFGS: 16 20:11:21 -149.403834 8.363653 BFGS: 17 20:11:22 -160.411561 8.007266 BFGS: 18 20:11:25 -170.336182 7.669986 BFGS: 19 20:11:26 -179.282335 7.514757 BFGS: 20 20:11:28 -187.345162 7.373558 BFGS: 21 20:11:30 -194.614176 7.245669 BFGS: 22 20:11:31 -201.174539 7.130092 BFGS: 23 20:11:32 -207.106839 7.025681 BFGS: 24 20:11:33 -212.486236 6.931243 BFGS: 25 20:11:34 -217.381551 6.845609 BFGS: 26 20:11:35 -221.854589 6.767675 BFGS: 27 20:11:37 -225.959811 6.696423 BFGS: 28 20:11:39 -229.744338 6.630920 BFGS: 29 20:11:40 -233.248227 6.570312 BFGS: 30 20:11:43 -236.504983 6.513821 BFGS: 31 20:11:46 -239.542246 6.460735 BFGS: 32 20:11:50 -242.382632 6.410413 BFGS: 33 20:11:52 -245.044651 6.362283 BFGS: 34 20:11:53 -247.543656 6.315853 BFGS: 35 20:11:55 -249.892707 6.270712 BFGS: 36 20:11:58 -252.103285 6.226532 BFGS: 37 20:12:00 -254.185815 6.183062 BFGS: 38 20:12:03 -256.149986 6.140119 BFGS: 39 20:12:05 -258.004908 6.097570 BFGS: 40 20:12:07 -259.759172 6.055323 BFGS: 41 20:12:07 -261.420847 6.013312 BFGS: 42 20:12:08 -262.997464 5.971490 BFGS: 43 20:12:09 -264.496001 5.929818 BFGS: 44 20:12:11 -265.922886 5.888268 BFGS: 45 20:12:11 -267.284008 5.846815 BFGS: 46 20:12:11 -268.584741 5.805439 BFGS: 47 20:12:13 -269.829976 5.764122 BFGS: 48 20:12:14 -271.024156 5.722850 BFGS: 49 20:12:15 -272.171308 5.681611 BFGS: 50 20:12:16 -273.275081 5.640394 BFGS: 51 20:12:17 -274.338780 5.599192 BFGS: 52 20:12:17 -275.365393 5.557998 BFGS: 53 20:12:18 -276.357626 5.516804 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BFGS: 355 20:17:03 -329.955464 0.833804 BFGS: 356 20:17:03 -330.039055 0.835157 BFGS: 357 20:17:04 -330.121044 0.836455 BFGS: 358 20:17:04 -330.201601 0.837719 BFGS: 359 20:17:05 -330.280899 0.838965 BFGS: 360 20:17:07 -330.359115 0.840212 BFGS: 361 20:17:07 -330.436438 0.841480 BFGS: 362 20:17:08 -330.513062 0.842795 BFGS: 363 20:17:09 -330.589196 0.844188 BFGS: 364 20:17:10 -330.665057 0.845696 BFGS: 365 20:17:12 -330.740875 0.847367 BFGS: 366 20:17:14 -330.816890 0.849257 BFGS: 367 20:17:16 -330.893345 0.851428 BFGS: 368 20:17:17 -330.970468 0.853936 BFGS: 369 20:17:18 -331.048336 0.856736 BFGS: 370 20:17:18 -331.127861 0.860216 BFGS: 371 20:17:19 -331.210198 0.864588 BFGS: 372 20:17:20 -331.296126 0.870163 BFGS: 373 20:17:20 -331.386809 0.877173 BFGS: 374 20:17:20 -331.483188 0.885982 BFGS: 375 20:17:21 -331.583599 0.896610 BFGS: 376 20:17:21 -331.686763 0.909115 BFGS: 377 20:17:22 -331.793110 0.923606 BFGS: 378 20:17:22 -331.903265 0.940323 BFGS: 379 20:17:26 -332.017609 0.959423 BFGS: 380 20:17:28 -332.136747 0.981237 BFGS: 381 20:17:28 -332.261690 1.006147 BFGS: 382 20:17:28 -332.386876 1.033467 BFGS: 383 20:17:29 -332.510199 1.062424 BFGS: 384 20:17:30 -332.631492 1.093257 BFGS: 385 20:17:31 -332.748975 1.125182 BFGS: 386 20:17:31 -332.862874 1.158496 BFGS: 387 20:17:32 -332.971636 1.192233 BFGS: 388 20:17:34 -333.075982 1.226815 BFGS: 389 20:17:35 -333.174484 1.260963 BFGS: 390 20:17:35 -333.268567 1.295425 BFGS: 391 20:17:36 -333.356759 1.328415 BFGS: 392 20:17:37 -333.435607 1.358904 BFGS: 393 20:17:38 -333.509770 1.386794 BFGS: 394 20:17:39 -333.578279 1.412886 BFGS: 395 20:17:39 -333.646371 1.436841 BFGS: 396 20:17:41 -333.710987 1.460003 BFGS: 397 20:17:42 -333.778642 1.481256 BFGS: 398 20:17:43 -333.843383 1.502660 BFGS: 399 20:17:43 -333.913760 1.522102 BFGS: 400 20:17:44 -333.981143 1.542209 BFGS: 401 20:17:45 -334.052728 1.559765 BFGS: 402 20:17:45 -334.124295 1.578156 BFGS: 403 20:17:45 -334.197408 1.593769 BFGS: 404 20:17:46 -334.272803 1.609424 BFGS: 405 20:17:47 -334.348478 1.622250 BFGS: 406 20:17:48 -334.426140 1.633776 BFGS: 407 20:17:48 -334.505227 1.642413 BFGS: 408 20:17:51 -334.583948 1.648489 BFGS: 409 20:17:51 -334.663645 1.651330 BFGS: 410 20:17:52 -334.743660 1.651236 BFGS: 411 20:17:54 -334.825033 1.647899 BFGS: 412 20:17:55 -334.907693 1.641625 BFGS: 413 20:17:56 -334.992466 1.632316 BFGS: 414 20:17:57 -335.079505 1.620237 BFGS: 415 20:17:59 -335.169440 1.605375 BFGS: 416 20:18:00 -335.262469 1.587927 BFGS: 417 20:18:02 -335.359063 1.567890 BFGS: 418 20:18:03 -335.459407 1.545387 BFGS: 419 20:18:04 -335.563858 1.520393 BFGS: 420 20:18:05 -335.672585 1.492958 BFGS: 421 20:18:06 -335.785873 1.463020 BFGS: 422 20:18:07 -335.903882 1.430555 BFGS: 423 20:18:08 -336.026859 1.395451 BFGS: 424 20:18:08 -336.154967 1.357608 BFGS: 425 20:18:09 -336.288438 1.316842 BFGS: 426 20:18:10 -336.427446 1.272955 BFGS: 427 20:18:11 -336.572227 1.225656 BFGS: 428 20:18:12 -336.722977 1.174606 BFGS: 429 20:18:13 -336.879951 1.119337 BFGS: 430 20:18:13 -337.043385 1.059265 BFGS: 431 20:18:14 -337.213577 0.993586 BFGS: 432 20:18:14 -337.390833 0.921215 BFGS: 433 20:18:15 -337.575550 0.840579 BFGS: 434 20:18:17 -337.768184 0.749303 BFGS: 435 20:18:18 -337.969373 0.643431 BFGS: 436 20:18:18 -338.176347 0.517981 BFGS: 437 20:18:20 -338.362013 0.382406 BFGS: 438 20:18:21 -338.520279 0.276950 BFGS: 439 20:18:22 -338.637382 0.228914 BFGS: 440 20:18:22 -338.676973 0.229417 BFGS: 441 20:18:23 -338.698057 0.218615 BFGS: 442 20:18:24 -338.716430 0.204799 BFGS: 443 20:18:25 -338.732890 0.189522 BFGS: 444 20:18:26 -338.747432 0.173518 BFGS: 445 20:18:26 -338.760014 0.157099 BFGS: 446 20:18:27 -338.770712 0.140516 BFGS: 447 20:18:28 -338.779650 0.123849 BFGS: 448 20:18:28 -338.787025 0.107228 BFGS: 449 20:18:29 -338.793061 0.090688 BFGS: 450 20:18:30 -338.798049 0.086314 BFGS: 451 20:18:31 -338.802337 0.095354 BFGS: 452 20:18:32 -338.806362 0.105034 BFGS: 453 20:18:32 -338.810613 0.117371 BFGS: 454 20:18:34 -338.815608 0.131177 BFGS: 455 20:18:35 -338.821844 0.144422 BFGS: 456 20:18:35 -338.829910 0.156287 BFGS: 457 20:18:36 -338.840550 0.164404 BFGS: 458 20:18:36 -338.847702 0.160673 BFGS: 459 20:18:36 -338.855206 0.144174 BFGS: 460 20:18:37 -338.861959 0.117832 BFGS: 461 20:18:37 -338.869325 0.087906 BFGS: 462 20:18:38 -338.875849 0.096172 BFGS: 463 20:18:38 -338.881499 0.093491 BFGS: 464 20:18:39 -338.884871 0.088237 BFGS: 465 20:18:40 -338.887151 0.079083 BFGS: 466 20:18:40 -338.889116 0.078130 BFGS: 467 20:18:40 -338.891132 0.082448 BFGS: 468 20:18:41 -338.893806 0.086076 BFGS: 469 20:18:42 -338.897523 0.082767 BFGS: 470 20:18:42 -338.902719 0.078184 BFGS: 471 20:18:43 -338.907201 0.086050 BFGS: 472 20:18:44 -338.914102 0.096496 BFGS: 473 20:18:44 -338.922773 0.099752 BFGS: 474 20:18:44 -338.931913 0.098589 BFGS: 475 20:18:45 -338.939140 0.095882 BFGS: 476 20:18:46 -338.945638 0.093757 BFGS: 477 20:18:47 -338.951700 0.091835 BFGS: 478 20:18:48 -338.957442 0.089296 BFGS: 479 20:18:49 -338.962911 0.086352 BFGS: 480 20:18:49 -338.968130 0.083146 BFGS: 481 20:18:50 -338.973110 0.079761 BFGS: 482 20:18:50 -338.977858 0.076258 BFGS: 483 20:18:51 -338.982375 0.072675 BFGS: 484 20:18:52 -338.986664 0.069038 BFGS: 485 20:18:53 -338.990725 0.065368 BFGS: 486 20:18:53 -338.994558 0.061675 BFGS: 487 20:18:54 -338.998165 0.057970 BFGS: 488 20:18:55 -339.001545 0.054258 BFGS: 489 20:18:56 -339.004699 0.050544 BFGS: 490 20:18:56 -339.007628 0.046831 BFGS: 491 20:18:57 -339.010332 0.043122 BFGS: 492 20:18:58 -339.012811 0.039417 BFGS: 493 20:18:59 -339.015067 0.035718 BFGS: 494 20:19:00 -339.017100 0.032026 BFGS: 495 20:19:01 -339.018910 0.028341 BFGS: 496 20:19:01 -339.020499 0.024665 BFGS: 497 20:19:02 -339.021867 0.020998 BFGS: 498 20:19:02 -339.023015 0.017339 BFGS: 499 20:19:03 -339.023943 0.013691 BFGS: 500 20:19:03 -339.024653 0.010052 BFGS: 501 20:19:04 -339.025144 0.006424 BFGS: 502 20:19:04 -339.025418 0.002807 BFGS: 503 20:19:05 -339.025482 0.001050 BFGS: 504 20:19:05 -339.025483 0.000926 BFGS: 505 20:19:06 -339.025486 0.000545 BFGS: 506 20:19:06 -339.025486 0.000557 BFGS: 507 20:19:07 -339.025486 0.000568 BFGS: 508 20:19:07 -339.025486 0.000573 BFGS: 509 20:19:08 -339.025486 0.000584 BFGS: 510 20:19:08 -339.025486 0.000598 BFGS: 511 20:19:08 -339.025486 0.000615 BFGS: 512 20:19:08 -339.025487 0.000630 BFGS: 513 20:19:09 -339.025487 0.000866 BFGS: 514 20:19:10 -339.025489 0.001134 BFGS: 515 20:19:10 -339.025490 0.001068 BFGS: 516 20:19:11 -339.025492 0.000608 BFGS: 517 20:19:11 -339.025492 0.000274 BFGS: 518 20:19:12 -339.025492 0.000172 BFGS: 519 20:19:12 -339.025492 0.000071 BFGS: 520 20:19:13 -339.025492 0.000017 BFGS: 521 20:19:13 -339.025492 0.000005 BFGS: 522 20:19:14 -339.025492 0.000002 BFGS: 523 20:19:15 -339.025492 0.000001 BFGS: 524 20:19:15 -339.025492 0.000001 BFGS: 525 20:19:16 -339.025492 0.000000 BFGS: 526 20:19:17 -339.025492 0.000000 BFGS: 527 20:19:17 -339.025492 0.000000 BFGS: 528 20:19:18 -339.025492 0.000000 Minimization converged after 528 steps. Maximum force component: 3.4446154633223594e-09 eV/Angstrom Maximum stress component: 1.0826015290583501e-10 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 = [[6.87145146e-01 6.33328060e-01 6.73767751e-01] [3.12854854e-01 3.66671940e-01 6.73767751e-01] [3.12854854e-01 6.33328060e-01 3.26232249e-01] [6.87145146e-01 3.66671940e-01 3.26232249e-01] [5.62854854e-01 6.16671940e-01 5.76232249e-01] [9.37145146e-01 8.83328060e-01 5.76232249e-01] [9.37145146e-01 6.16671940e-01 9.23767751e-01] [5.62854854e-01 8.83328060e-01 9.23767751e-01] [6.87145146e-01 1.33328060e-01 1.73767751e-01] [3.12854854e-01 8.66671940e-01 1.73767751e-01] [3.12854854e-01 1.33328060e-01 8.26232249e-01] [6.87145146e-01 8.66671940e-01 8.26232249e-01] [5.62854854e-01 1.16671940e-01 7.62322490e-02] [9.37145146e-01 3.83328060e-01 7.62322490e-02] [9.37145146e-01 1.16671940e-01 4.23767751e-01] [5.62854854e-01 3.83328060e-01 4.23767751e-01] [1.87145146e-01 6.33328060e-01 1.73767751e-01] [8.12854854e-01 3.66671940e-01 1.73767751e-01] [8.12854854e-01 6.33328060e-01 8.26232249e-01] [1.87145146e-01 3.66671940e-01 8.26232249e-01] [6.28548544e-02 6.16671940e-01 7.62322490e-02] [4.37145146e-01 8.83328060e-01 7.62322490e-02] [4.37145146e-01 6.16671940e-01 4.23767751e-01] [6.28548544e-02 8.83328060e-01 4.23767751e-01] [1.87145146e-01 1.33328060e-01 6.73767751e-01] [8.12854854e-01 8.66671940e-01 6.73767751e-01] [8.12854854e-01 1.33328060e-01 3.26232249e-01] [1.87145146e-01 8.66671940e-01 3.26232249e-01] [6.28548544e-02 1.16671940e-01 5.76232249e-01] [4.37145146e-01 3.83328060e-01 5.76232249e-01] [4.37145146e-01 1.16671940e-01 9.23767751e-01] [6.28548544e-02 3.83328060e-01 9.23767751e-01] [6.04800199e-01 3.55052753e-01 1.37135530e-02] [3.95199801e-01 6.44947247e-01 1.37135530e-02] [3.95199801e-01 3.55052753e-01 9.86286447e-01] [6.04800199e-01 6.44947247e-01 9.86286447e-01] [6.45199801e-01 8.94947247e-01 2.36286447e-01] [8.54800199e-01 6.05052753e-01 2.36286447e-01] [8.54800199e-01 8.94947247e-01 2.63713553e-01] [6.45199801e-01 6.05052753e-01 2.63713553e-01] [6.04800199e-01 8.55052753e-01 5.13713553e-01] [3.95199801e-01 1.44947247e-01 5.13713553e-01] [3.95199801e-01 8.55052753e-01 4.86286447e-01] [6.04800199e-01 1.44947247e-01 4.86286447e-01] [6.45199801e-01 3.94947247e-01 7.36286447e-01] [8.54800199e-01 1.05052753e-01 7.36286447e-01] [8.54800199e-01 3.94947247e-01 7.63713553e-01] [6.45199801e-01 1.05052753e-01 7.63713553e-01] [1.04800199e-01 3.55052753e-01 5.13713553e-01] [8.95199801e-01 6.44947247e-01 5.13713553e-01] [8.95199801e-01 3.55052753e-01 4.86286447e-01] [1.04800199e-01 6.44947247e-01 4.86286447e-01] [1.45199801e-01 8.94947247e-01 7.36286447e-01] [3.54800199e-01 6.05052753e-01 7.36286447e-01] [3.54800199e-01 8.94947247e-01 7.63713553e-01] [1.45199801e-01 6.05052753e-01 7.63713553e-01] [1.04800199e-01 8.55052753e-01 1.37135530e-02] [8.95199801e-01 1.44947247e-01 1.37135530e-02] [8.95199801e-01 8.55052753e-01 9.86286447e-01] [1.04800199e-01 1.44947247e-01 9.86286447e-01] [1.45199801e-01 3.94947247e-01 2.36286447e-01] [3.54800199e-01 1.05052753e-01 2.36286447e-01] [3.54800199e-01 3.94947247e-01 2.63713553e-01] [1.45199801e-01 1.05052753e-01 2.63713553e-01] [6.54071348e-01 4.99705306e-01 1.11289836e-01] [3.45928652e-01 5.00294694e-01 1.11289836e-01] [3.45928652e-01 4.99705306e-01 8.88710164e-01] [6.54071348e-01 5.00294694e-01 8.88710164e-01] [5.95928652e-01 7.50294694e-01 1.38710164e-01] [9.04071348e-01 7.49705306e-01 1.38710164e-01] [9.04071348e-01 7.50294694e-01 3.61289836e-01] [5.95928652e-01 7.49705306e-01 3.61289836e-01] [6.54071348e-01 9.99705306e-01 6.11289836e-01] [3.45928652e-01 2.94693771e-04 6.11289836e-01] [3.45928652e-01 9.99705306e-01 3.88710164e-01] [6.54071348e-01 2.94693771e-04 3.88710164e-01] [5.95928652e-01 2.50294694e-01 6.38710164e-01] [9.04071348e-01 2.49705306e-01 6.38710164e-01] [9.04071348e-01 2.50294694e-01 8.61289836e-01] [5.95928652e-01 2.49705306e-01 8.61289836e-01] [1.54071348e-01 4.99705306e-01 6.11289836e-01] [8.45928652e-01 5.00294694e-01 6.11289836e-01] [8.45928652e-01 4.99705306e-01 3.88710164e-01] [1.54071348e-01 5.00294694e-01 3.88710164e-01] [9.59286520e-02 7.50294694e-01 6.38710164e-01] [4.04071348e-01 7.49705306e-01 6.38710164e-01] [4.04071348e-01 7.50294694e-01 8.61289836e-01] [9.59286520e-02 7.49705306e-01 8.61289836e-01] [1.54071348e-01 9.99705306e-01 1.11289836e-01] [8.45928652e-01 2.94693771e-04 1.11289836e-01] [8.45928652e-01 9.99705306e-01 8.88710164e-01] [1.54071348e-01 2.94693771e-04 8.88710164e-01] [9.59286520e-02 2.50294694e-01 1.38710164e-01] [4.04071348e-01 2.49705306e-01 1.38710164e-01] [4.04071348e-01 2.50294694e-01 3.61289836e-01] [9.59286520e-02 2.49705306e-01 3.61289836e-01] [8.15238256e-01 3.83735802e-01 9.59861105e-01] [1.84761744e-01 6.16264198e-01 9.59861105e-01] [1.84761744e-01 3.83735802e-01 4.01388952e-02] [8.15238256e-01 6.16264198e-01 4.01388952e-02] [4.34761744e-01 8.66264198e-01 2.90138895e-01] [6.52382558e-02 6.33735802e-01 2.90138895e-01] [6.52382558e-02 8.66264198e-01 2.09861105e-01] [4.34761744e-01 6.33735802e-01 2.09861105e-01] [8.15238256e-01 8.83735802e-01 4.59861105e-01] [1.84761744e-01 1.16264198e-01 4.59861105e-01] [1.84761744e-01 8.83735802e-01 5.40138895e-01] [8.15238256e-01 1.16264198e-01 5.40138895e-01] [4.34761744e-01 3.66264198e-01 7.90138895e-01] [6.52382558e-02 1.33735802e-01 7.90138895e-01] [6.52382558e-02 3.66264198e-01 7.09861105e-01] [4.34761744e-01 1.33735802e-01 7.09861105e-01] [3.15238256e-01 3.83735802e-01 4.59861105e-01] [6.84761744e-01 6.16264198e-01 4.59861105e-01] [6.84761744e-01 3.83735802e-01 5.40138895e-01] [3.15238256e-01 6.16264198e-01 5.40138895e-01] [9.34761744e-01 8.66264198e-01 7.90138895e-01] [5.65238256e-01 6.33735802e-01 7.90138895e-01] [5.65238256e-01 8.66264198e-01 7.09861105e-01] [9.34761744e-01 6.33735802e-01 7.09861105e-01] [3.15238256e-01 8.83735802e-01 9.59861105e-01] [6.84761744e-01 1.16264198e-01 9.59861105e-01] [6.84761744e-01 8.83735802e-01 4.01388952e-02] [3.15238256e-01 1.16264198e-01 4.01388952e-02] [9.34761744e-01 3.66264198e-01 2.90138895e-01] [5.65238256e-01 1.33735802e-01 2.90138895e-01] [5.65238256e-01 3.66264198e-01 2.09861105e-01] [9.34761744e-01 1.33735802e-01 2.09861105e-01]] cellpar = Cell([13.713842955525465, 11.030156373715021, 24.518424353948348]) forces = [[ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09]] stress = [-3.65827365e-11 -1.08260153e-10 -6.63103643e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.6486366567057518 =============================================== ==== 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 20:19:37 26554.339301 531.278592 BFGS: 1 20:19:37 26478.069923 529.815237 BFGS: 2 20:19:38 26404.575561 528.255820 BFGS: 3 20:19:39 26330.052565 526.760662 BFGS: 4 20:19:39 26255.425534 525.335508 BFGS: 5 20:19:40 26181.768222 523.938143 BFGS: 6 20:19:41 26108.580613 522.545639 BFGS: 7 20:19:42 26036.575308 521.168678 BFGS: 8 20:19:44 25965.310716 519.821877 BFGS: 9 20:19:44 25894.218354 518.503065 BFGS: 10 20:19:44 25823.707007 517.188572 BFGS: 11 20:19:45 25754.410474 515.891196 BFGS: 12 20:19:46 25686.079611 514.612446 BFGS: 13 20:19:47 25617.982760 513.346208 BFGS: 14 20:19:47 25550.399234 512.104155 BFGS: 15 20:19:49 25483.626661 510.859186 BFGS: 16 20:19:49 25418.385319 509.668033 BFGS: 17 20:19:51 25354.476658 508.516941 BFGS: 18 20:19:52 25291.752139 507.405526 BFGS: 19 20:19:54 25230.080088 506.332531 BFGS: 20 20:19:55 25169.316086 505.298990 BFGS: 21 20:19:56 25109.234791 504.306723 BFGS: 22 20:19:57 25049.466285 503.352470 BFGS: 23 20:19:58 24989.693799 502.415826 BFGS: 24 20:19:59 24928.909236 501.470169 BFGS: 25 20:20:01 24865.897353 500.487720 BFGS: 26 20:20:01 24799.743274 499.446959 BFGS: 27 20:20:03 24730.600624 498.346471 BFGS: 28 20:20:04 24659.989269 497.206146 BFGS: 29 20:20:05 24589.330964 496.039966 BFGS: 30 20:20:07 24518.886870 494.841377 BFGS: 31 20:20:07 24448.483861 493.599827 BFGS: 32 20:20:09 24378.013778 492.309155 BFGS: 33 20:20:09 24307.454570 490.966328 BFGS: 34 20:20:10 24236.820013 489.569953 BFGS: 35 20:20:12 24166.137661 488.119962 BFGS: 36 20:20:14 24095.443028 486.617679 BFGS: 37 20:20:16 24024.773221 485.065875 BFGS: 38 20:20:19 23954.156216 483.468637 BFGS: 39 20:20:20 23883.596818 481.831022 BFGS: 40 20:20:20 23813.065680 480.158865 BFGS: 41 20:20:22 23742.498236 478.459798 BFGS: 42 20:20:22 23671.797393 476.745168 BFGS: 43 20:20:23 23600.839873 475.031033 BFGS: 44 20:20:24 23529.491648 473.337962 BFGS: 45 20:20:27 23457.614443 471.690237 BFGS: 46 20:20:28 23385.053159 470.115013 BFGS: 47 20:20:30 23311.608214 468.641182 BFGS: 48 20:20:31 23237.003874 467.296589 BFGS: 49 20:20:33 23160.884975 466.101871 BFGS: 50 20:20:34 23082.881782 465.060216 BFGS: 51 20:20:35 23002.598338 464.146830 BFGS: 52 20:20:36 22927.160296 463.386465 BFGS: 53 20:20:37 22848.739157 462.605933 BFGS: 54 20:20:40 22770.265171 461.728547 BFGS: 55 20:20:41 22694.752798 460.760391 BFGS: 56 20:20:41 22622.531205 459.740719 BFGS: 57 20:20:42 22553.596490 458.712589 BFGS: 58 20:20:42 22487.853768 457.706716 BFGS: 59 20:20:43 22425.054144 456.738810 BFGS: 60 20:20:44 22364.861715 455.813737 BFGS: 61 20:20:46 22306.942822 454.930625 BFGS: 62 20:20:47 22251.006030 454.086122 BFGS: 63 20:20:49 22196.807101 453.276019 BFGS: 64 20:20:50 22144.140167 452.495975 BFGS: 65 20:20:50 22092.827340 451.741832 BFGS: 66 20:20:52 22042.711621 451.009792 BFGS: 67 20:20:54 21993.653428 450.296519 BFGS: 68 20:20:54 21945.529128 449.599187 BFGS: 69 20:20:55 21898.230012 448.915466 BFGS: 70 20:20:56 21851.660956 448.243462 BFGS: 71 20:20:56 21805.738779 447.581633 BFGS: 72 20:20:58 21760.390541 446.928703 BFGS: 73 20:20:58 21715.552044 446.283584 BFGS: 74 20:20:59 21671.166603 445.645327 BFGS: 75 20:21:00 21627.184087 445.013082 BFGS: 76 20:21:01 21583.560164 444.386074 BFGS: 77 20:21:01 21540.255688 443.763591 BFGS: 78 20:21:01 21497.236175 443.144979 BFGS: 79 20:21:01 21454.471339 442.529639 BFGS: 80 20:21:01 21411.934660 441.917020 BFGS: 81 20:21:02 21369.602992 441.306630 BFGS: 82 20:21:04 21327.456196 440.698022 BFGS: 83 20:21:04 21285.476793 440.090803 BFGS: 84 20:21:05 21243.649652 439.484627 BFGS: 85 20:21:07 21201.961700 438.879194 BFGS: 86 20:21:09 21160.401657 438.274247 BFGS: 87 20:21:10 21118.959806 437.669569 BFGS: 88 20:21:12 21077.627771 437.064976 BFGS: 89 20:21:14 21036.398336 436.460321 BFGS: 90 20:21:14 20995.265277 435.855484 BFGS: 91 20:21:15 20954.223212 435.250369 BFGS: 92 20:21:16 20913.267477 434.644906 BFGS: 93 20:21:17 20872.394011 434.039042 BFGS: 94 20:21:18 20831.599260 433.432740 BFGS: 95 20:21:19 20790.880094 432.825980 BFGS: 96 20:21:19 20750.233732 432.218752 BFGS: 97 20:21:20 20709.657684 431.611055 BFGS: 98 20:21:21 20669.149692 431.002899 BFGS: 99 20:21:21 20628.707688 430.394298 BFGS: 100 20:21:22 20588.329754 429.785272 BFGS: 101 20:21:23 20548.014086 429.175845 BFGS: 102 20:21:24 20507.758966 428.566044 BFGS: 103 20:21:25 20467.562739 427.955898 BFGS: 104 20:21:26 20427.423790 427.345438 BFGS: 105 20:21:26 20387.340522 426.734695 BFGS: 106 20:21:27 20347.311348 426.123700 BFGS: 107 20:21:28 20307.334668 425.512484 BFGS: 108 20:21:30 20267.408863 424.901076 BFGS: 109 20:21:31 20227.532282 424.289506 BFGS: 110 20:21:32 20187.703230 423.677801 BFGS: 111 20:21:32 20147.919963 423.065986 BFGS: 112 20:21:33 20108.180676 422.454086 BFGS: 113 20:21:34 20068.483498 421.842121 BFGS: 114 20:21:34 20028.826484 421.230112 BFGS: 115 20:21:35 19989.207608 420.618074 BFGS: 116 20:21:35 19949.624756 420.006021 BFGS: 117 20:21:36 19910.075719 419.393965 BFGS: 118 20:21:36 19870.558188 418.781913 BFGS: 119 20:21:36 19831.069742 418.169869 BFGS: 120 20:21:37 19791.607849 417.557836 BFGS: 121 20:21:38 19752.169852 416.945811 BFGS: 122 20:21:38 19712.752962 416.333789 BFGS: 123 20:21:39 19673.354255 415.721759 BFGS: 124 20:21:39 19633.970655 415.109709 BFGS: 125 20:21:40 19594.598932 414.497620 BFGS: 126 20:21:41 19555.235690 413.885469 BFGS: 127 20:21:43 19515.877353 413.273232 BFGS: 128 20:21:44 19476.520158 412.660875 BFGS: 129 20:21:45 19437.160143 412.048361 BFGS: 130 20:21:47 19397.793130 411.435650 BFGS: 131 20:21:48 19358.414713 410.822693 BFGS: 132 20:21:49 19319.020244 410.209436 BFGS: 133 20:21:50 19279.604816 409.595819 BFGS: 134 20:21:50 19240.163242 408.981776 BFGS: 135 20:21:51 19200.690041 408.367233 BFGS: 136 20:21:52 19161.179412 407.752109 BFGS: 137 20:21:53 19121.625216 407.136315 BFGS: 138 20:21:54 19082.020947 406.519753 BFGS: 139 20:21:54 19042.359708 405.902317 BFGS: 140 20:21:56 19002.634181 405.283890 BFGS: 141 20:21:57 18962.836596 404.664346 BFGS: 142 20:21:58 18922.958694 404.043547 BFGS: 143 20:21:59 18882.991693 403.421345 BFGS: 144 20:22:00 18842.926245 402.797577 BFGS: 145 20:22:00 18802.752390 402.172068 BFGS: 146 20:22:01 18762.459512 401.544628 BFGS: 147 20:22:01 18722.036282 400.915052 BFGS: 148 20:22:01 18681.470604 400.283118 BFGS: 149 20:22:02 18640.749554 399.648586 BFGS: 150 20:22:03 18599.859315 399.011198 BFGS: 151 20:22:04 18558.785103 398.370675 BFGS: 152 20:22:05 18517.511094 397.726716 BFGS: 153 20:22:06 18476.020342 397.078996 BFGS: 154 20:22:07 18434.294697 396.427167 BFGS: 155 20:22:08 18392.314707 395.770851 BFGS: 156 20:22:08 18350.059525 395.109644 BFGS: 157 20:22:09 18307.506810 394.443109 BFGS: 158 20:22:10 18264.632615 393.770778 BFGS: 159 20:22:11 18221.679852 393.096361 BFGS: 160 20:22:12 18179.097191 392.426811 BFGS: 161 20:22:13 18136.882706 391.762010 BFGS: 162 20:22:13 18095.033998 391.101825 BFGS: 163 20:22:14 18053.548056 390.446115 BFGS: 164 20:22:15 18012.421112 389.794725 BFGS: 165 20:22:15 17971.648556 389.147489 BFGS: 166 20:22:16 17931.224854 388.504225 BFGS: 167 20:22:18 17891.143497 387.864739 BFGS: 168 20:22:19 17851.396945 387.228821 BFGS: 169 20:22:21 17811.976591 386.596253 BFGS: 170 20:22:22 17772.872723 385.966804 BFGS: 171 20:22:23 17734.074506 385.340240 BFGS: 172 20:22:24 17695.569963 384.716318 BFGS: 173 20:22:24 17657.345974 384.094799 BFGS: 174 20:22:26 17619.388276 383.475445 BFGS: 175 20:22:27 17581.681479 382.858024 BFGS: 176 20:22:27 17544.209082 382.242316 BFGS: 177 20:22:27 17506.953496 381.628112 BFGS: 178 20:22:28 17469.896075 381.015221 BFGS: 179 20:22:28 17433.017145 380.403466 BFGS: 180 20:22:29 17396.296047 379.792690 BFGS: 181 20:22:29 17359.711184 379.182748 BFGS: 182 20:22:29 17323.240084 378.573508 BFGS: 183 20:22:30 17286.859480 377.964837 BFGS: 184 20:22:31 17250.545417 377.356597 BFGS: 185 20:22:32 17214.273383 376.748619 BFGS: 186 20:22:33 17178.018478 376.140691 BFGS: 187 20:22:33 17141.755610 375.532521 BFGS: 188 20:22:34 17105.459729 374.923713 BFGS: 189 20:22:35 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6317.526175 144.217093 BFGS: 563 20:27:46 6306.550330 144.100411 BFGS: 564 20:27:47 6295.612781 143.983593 BFGS: 565 20:27:48 6284.708994 143.866522 BFGS: 566 20:27:48 6273.834548 143.749081 BFGS: 567 20:27:49 6262.985149 143.631156 BFGS: 568 20:27:49 6252.156640 143.512633 BFGS: 569 20:27:50 6241.345007 143.393397 BFGS: 570 20:27:51 6230.546379 143.273335 BFGS: 571 20:27:52 6219.757020 143.152335 BFGS: 572 20:27:52 6208.973314 143.030284 BFGS: 573 20:27:53 6198.191746 142.907069 BFGS: 574 20:27:53 6187.408868 142.782578 BFGS: 575 20:27:55 6176.621272 142.656700 BFGS: 576 20:27:56 6165.825543 142.529322 BFGS: 577 20:27:57 6155.018219 142.400332 BFGS: 578 20:27:58 6144.195746 142.269619 BFGS: 579 20:27:58 6133.354422 142.137069 BFGS: 580 20:27:58 6122.490348 142.002567 BFGS: 581 20:27:59 6111.599373 141.865996 BFGS: 582 20:27:59 6100.677033 141.727235 BFGS: 583 20:28:01 6089.718487 141.586157 BFGS: 584 20:28:02 6078.718447 141.442629 BFGS: 585 20:28:02 6067.671099 141.296511 BFGS: 586 20:28:03 6056.570019 141.147648 BFGS: 587 20:28:04 6045.408069 140.995876 BFGS: 588 20:28:04 6034.177281 140.841010 BFGS: 589 20:28:05 6022.868729 140.682846 BFGS: 590 20:28:05 6011.472364 140.521154 BFGS: 591 20:28:06 5999.976832 140.355671 BFGS: 592 20:28:07 5988.369251 140.186095 BFGS: 593 20:28:08 5976.634949 140.012078 BFGS: 594 20:28:09 5964.757147 139.833210 BFGS: 595 20:28:10 5952.716589 139.649010 BFGS: 596 20:28:11 5940.491098 139.458907 BFGS: 597 20:28:13 5928.055068 139.262222 BFGS: 598 20:28:13 5915.378872 139.058142 BFGS: 599 20:28:14 5902.428223 138.845694 BFGS: 600 20:28:14 5889.163491 138.623718 BFGS: 601 20:28:16 5875.539069 138.390837 BFGS: 602 20:28:17 5861.502886 138.145435 BFGS: 603 20:28:18 5846.996250 137.885652 BFGS: 604 20:28:18 5831.954287 137.609400 BFGS: 605 20:28:19 5816.307269 137.314419 BFGS: 606 20:28:20 5799.983172 136.998367 BFGS: 607 20:28:20 5782.911620 136.658958 BFGS: 608 20:28:21 5765.029027 136.294110 BFGS: 609 20:28:22 5746.284107 135.902080 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4942.805936 116.817562 BFGS: 658 20:29:09 4927.438633 116.554097 BFGS: 659 20:29:10 4912.295818 116.293903 BFGS: 660 20:29:10 4897.366268 116.036749 BFGS: 661 20:29:12 4882.635446 115.782385 BFGS: 662 20:29:12 4868.086033 115.530522 BFGS: 663 20:29:12 4853.698627 115.280806 BFGS: 664 20:29:13 4839.547881 115.034442 BFGS: 665 20:29:14 4825.899498 114.795869 BFGS: 666 20:29:15 4812.773906 114.565198 BFGS: 667 20:29:16 4800.178162 114.342287 BFGS: 668 20:29:16 4788.106630 114.126791 BFGS: 669 20:29:17 4776.542988 113.918237 BFGS: 670 20:29:17 4765.463187 113.716103 BFGS: 671 20:29:17 4754.838882 113.519886 BFGS: 672 20:29:17 4744.640772 113.329159 BFGS: 673 20:29:18 4734.841382 113.143607 BFGS: 674 20:29:18 4725.416959 112.963035 BFGS: 675 20:29:19 4716.348424 112.787365 BFGS: 676 20:29:19 4707.621445 112.616609 BFGS: 677 20:29:20 4699.225797 112.450846 BFGS: 678 20:29:20 4691.154165 112.290186 BFGS: 679 20:29:20 4683.400476 112.134741 BFGS: 680 20:29:21 4675.957732 111.984596 BFGS: 681 20:29:22 4668.815237 111.839770 BFGS: 682 20:29:23 4661.955296 111.700170 BFGS: 683 20:29:23 4655.350238 111.565552 BFGS: 684 20:29:24 4648.961735 111.435507 BFGS: 685 20:29:25 4642.744323 111.309508 BFGS: 686 20:29:25 4636.652233 111.187009 BFGS: 687 20:29:26 4630.645342 111.067521 BFGS: 688 20:29:27 4624.691234 110.950648 BFGS: 689 20:29:27 4618.764235 110.836072 BFGS: 690 20:29:28 4612.843624 110.723532 BFGS: 691 20:29:29 4606.912170 110.612802 BFGS: 692 20:29:29 4600.955159 110.503685 BFGS: 693 20:29:30 4594.959785 110.396000 BFGS: 694 20:29:30 4588.914731 110.289583 BFGS: 695 20:29:30 4582.809880 110.184279 BFGS: 696 20:29:30 4576.636074 110.098370 BFGS: 697 20:29:31 4570.384929 110.082260 BFGS: 698 20:29:31 4564.048654 110.063790 BFGS: 699 20:29:32 4557.619907 110.042710 BFGS: 700 20:29:33 4551.091644 110.018759 BFGS: 701 20:29:33 4544.456983 109.991664 BFGS: 702 20:29:34 4537.709071 109.961136 BFGS: 703 20:29:34 4530.840944 109.926865 BFGS: 704 20:29:35 4523.845384 109.888515 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3970.960302 101.314587 BFGS: 753 20:30:05 3958.790418 101.102510 BFGS: 754 20:30:06 3946.654797 100.889277 BFGS: 755 20:30:06 3934.554325 100.675001 BFGS: 756 20:30:07 3922.489636 100.459792 BFGS: 757 20:30:08 3910.461083 100.243756 BFGS: 758 20:30:08 3898.468735 100.026996 BFGS: 759 20:30:09 3886.512384 99.809611 BFGS: 760 20:30:10 3874.591556 99.591692 BFGS: 761 20:30:10 3862.705546 99.373328 BFGS: 762 20:30:11 3850.853448 99.154599 BFGS: 763 20:30:12 3839.034195 98.935580 BFGS: 764 20:30:12 3827.246596 98.716343 BFGS: 765 20:30:13 3815.489380 98.496953 BFGS: 766 20:30:13 3803.761227 98.277471 BFGS: 767 20:30:15 3792.060804 98.057955 BFGS: 768 20:30:16 3780.386788 97.838458 BFGS: 769 20:30:17 3768.737891 97.619032 BFGS: 770 20:30:17 3757.112873 97.399724 BFGS: 771 20:30:18 3745.510558 97.180581 BFGS: 772 20:30:19 3733.929833 96.961647 BFGS: 773 20:30:19 3722.369656 96.742963 BFGS: 774 20:30:20 3710.829050 96.524569 BFGS: 775 20:30:21 3699.307101 96.306502 BFGS: 776 20:30:21 3687.802945 96.088797 BFGS: 777 20:30:22 3676.315757 95.871485 BFGS: 778 20:30:23 3664.844742 95.654596 BFGS: 779 20:30:23 3653.389112 95.438155 BFGS: 780 20:30:24 3641.948073 95.222182 BFGS: 781 20:30:24 3630.520806 95.006697 BFGS: 782 20:30:25 3619.106447 94.791710 BFGS: 783 20:30:26 3607.704066 94.577230 BFGS: 784 20:30:26 3596.312651 94.363259 BFGS: 785 20:30:28 3584.931089 94.149796 BFGS: 786 20:30:29 3573.558149 93.936833 BFGS: 787 20:30:30 3562.192469 93.724358 BFGS: 788 20:30:30 3550.832542 93.512356 BFGS: 789 20:30:31 3539.476713 93.300809 BFGS: 790 20:30:32 3528.123166 93.089694 BFGS: 791 20:30:33 3516.769927 92.878989 BFGS: 792 20:30:35 3505.414861 92.668671 BFGS: 793 20:30:36 3494.055674 92.458719 BFGS: 794 20:30:37 3482.689919 92.249113 BFGS: 795 20:30:38 3471.314999 92.039838 BFGS: 796 20:30:40 3459.928175 91.830884 BFGS: 797 20:30:40 3448.526572 91.622250 BFGS: 798 20:30:40 3437.107187 91.413944 BFGS: 799 20:30:41 3425.666899 91.205985 BFGS: 800 20:30:42 3414.202479 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2844.789655 81.558833 BFGS: 850 20:31:12 2834.463985 81.364307 BFGS: 851 20:31:13 2824.186377 81.170196 BFGS: 852 20:31:13 2813.956729 80.976594 BFGS: 853 20:31:14 2803.774833 80.783594 BFGS: 854 20:31:14 2793.640367 80.591284 BFGS: 855 20:31:15 2783.552898 80.399748 BFGS: 856 20:31:16 2773.511875 80.209067 BFGS: 857 20:31:16 2763.516634 80.019314 BFGS: 858 20:31:16 2753.566397 79.830556 BFGS: 859 20:31:16 2743.660267 79.642853 BFGS: 860 20:31:17 2733.797237 79.456257 BFGS: 861 20:31:17 2723.976178 79.270814 BFGS: 862 20:31:17 2714.195846 79.086556 BFGS: 863 20:31:18 2704.454876 78.903507 BFGS: 864 20:31:18 2694.751782 78.721683 BFGS: 865 20:31:19 2685.084954 78.541083 BFGS: 866 20:31:19 2675.452656 78.361699 BFGS: 867 20:31:20 2665.853026 78.183506 BFGS: 868 20:31:21 2656.284073 78.006470 BFGS: 869 20:31:21 2646.743682 77.830540 BFGS: 870 20:31:21 2637.229609 77.655653 BFGS: 871 20:31:22 2627.739493 77.481732 BFGS: 872 20:31:22 2618.270852 77.308685 BFGS: 873 20:31:23 2608.821102 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1917 20:41:11 -321.190440 2.700217 BFGS: 1918 20:41:11 -321.297082 2.682960 BFGS: 1919 20:41:12 -321.403250 2.665726 BFGS: 1920 20:41:12 -321.508981 2.648517 BFGS: 1921 20:41:13 -321.614308 2.631333 BFGS: 1922 20:41:13 -321.719264 2.614175 BFGS: 1923 20:41:14 -321.823880 2.597044 BFGS: 1924 20:41:14 -321.928184 2.579941 BFGS: 1925 20:41:15 -322.032202 2.562867 BFGS: 1926 20:41:15 -322.135960 2.545821 BFGS: 1927 20:41:16 -322.239481 2.528804 BFGS: 1928 20:41:17 -322.342788 2.511816 BFGS: 1929 20:41:17 -322.445902 2.494858 BFGS: 1930 20:41:17 -322.548843 2.477929 BFGS: 1931 20:41:18 -322.651629 2.461029 BFGS: 1932 20:41:18 -322.754278 2.444159 BFGS: 1933 20:41:19 -322.856807 2.427318 BFGS: 1934 20:41:19 -322.959231 2.410505 BFGS: 1935 20:41:19 -323.061565 2.393721 BFGS: 1936 20:41:20 -323.163824 2.376964 BFGS: 1937 20:41:20 -323.266022 2.360234 BFGS: 1938 20:41:20 -323.368170 2.343531 BFGS: 1939 20:41:21 -323.470281 2.326854 BFGS: 1940 20:41:21 -323.572366 2.310202 BFGS: 1941 20:41:21 -323.674437 2.293575 BFGS: 1942 20:41:22 -323.776504 2.276971 BFGS: 1943 20:41:22 -323.878576 2.260389 BFGS: 1944 20:41:22 -323.980664 2.243829 BFGS: 1945 20:41:23 -324.082777 2.227289 BFGS: 1946 20:41:24 -324.184922 2.210768 BFGS: 1947 20:41:25 -324.287109 2.194266 BFGS: 1948 20:41:25 -324.389345 2.177780 BFGS: 1949 20:41:26 -324.491638 2.161310 BFGS: 1950 20:41:28 -324.593994 2.144853 BFGS: 1951 20:41:29 -324.696420 2.128410 BFGS: 1952 20:41:29 -324.798924 2.111978 BFGS: 1953 20:41:30 -324.901509 2.095555 BFGS: 1954 20:41:30 -325.004183 2.079141 BFGS: 1955 20:41:31 -325.106949 2.062732 BFGS: 1956 20:41:31 -325.209811 2.046329 BFGS: 1957 20:41:32 -325.312774 2.029928 BFGS: 1958 20:41:33 -325.415840 2.013528 BFGS: 1959 20:41:34 -325.519011 1.997126 BFGS: 1960 20:41:34 -325.622288 1.980722 BFGS: 1961 20:41:35 -325.725671 1.964312 BFGS: 1962 20:41:35 -325.829157 1.947895 BFGS: 1963 20:41:36 -325.932744 1.931468 BFGS: 1964 20:41:36 -326.036425 1.915028 BFGS: 1965 20:41:36 -326.140195 1.898574 BFGS: 1966 20:41:36 -326.244042 1.882103 BFGS: 1967 20:41:37 -326.347953 1.865613 BFGS: 1968 20:41:37 -326.451910 1.849100 BFGS: 1969 20:41:38 -326.555893 1.832562 BFGS: 1970 20:41:38 -326.659876 1.815996 BFGS: 1971 20:41:39 -326.763824 1.799400 BFGS: 1972 20:41:40 -326.867700 1.782771 BFGS: 1973 20:41:40 -326.971456 1.766106 BFGS: 1974 20:41:41 -327.075036 1.749402 BFGS: 1975 20:41:41 -327.178373 1.732657 BFGS: 1976 20:41:42 -327.281388 1.715869 BFGS: 1977 20:41:43 -327.383993 1.699034 BFGS: 1978 20:41:44 -327.486083 1.682150 BFGS: 1979 20:41:44 -327.587542 1.665214 BFGS: 1980 20:41:45 -327.688242 1.648225 BFGS: 1981 20:41:46 -327.788045 1.631180 BFGS: 1982 20:41:46 -327.886808 1.614077 BFGS: 1983 20:41:47 -327.984387 1.596917 BFGS: 1984 20:41:47 -328.080650 1.579699 BFGS: 1985 20:41:48 -328.175481 1.562426 BFGS: 1986 20:41:49 -328.268795 1.545103 BFGS: 1987 20:41:49 -328.360547 1.527740 BFGS: 1988 20:41:49 -328.450738 1.510347 BFGS: 1989 20:41:50 -328.539423 1.492942 BFGS: 1990 20:41:51 -328.626702 1.475545 BFGS: 1991 20:41:51 -328.712720 1.458179 BFGS: 1992 20:41:51 -328.797649 1.440869 BFGS: 1993 20:41:52 -328.881676 1.423642 BFGS: 1994 20:41:53 -328.964987 1.406521 BFGS: 1995 20:41:53 -329.047749 1.389529 BFGS: 1996 20:41:54 -329.130101 1.372684 BFGS: 1997 20:41:55 -329.212141 1.355997 BFGS: 1998 20:41:55 -329.293926 1.339477 BFGS: 1999 20:41:55 -329.375462 1.323124 BFGS: 2000 20:41:55 -329.456697 1.306935 BFGS: 2001 20:41:55 -329.537509 1.290901 BFGS: 2002 20:41:56 -329.617697 1.275013 BFGS: 2003 20:41:56 -329.696989 1.259260 BFGS: 2004 20:41:57 -329.775081 1.243637 BFGS: 2005 20:41:57 -329.851679 1.228141 BFGS: 2006 20:41:57 -329.926533 1.212772 BFGS: 2007 20:41:57 -329.999468 1.197536 BFGS: 2008 20:41:58 -330.070386 1.182437 BFGS: 2009 20:41:58 -330.139264 1.167483 BFGS: 2010 20:41:59 -330.206144 1.152679 BFGS: 2011 20:41:59 -330.271115 1.138028 BFGS: 2012 20:41:59 -330.334298 1.123535 BFGS: 2013 20:42:00 -330.395837 1.109201 BFGS: 2014 20:42:00 -330.455880 1.095025 BFGS: 2015 20:42:01 -330.514578 1.081007 BFGS: 2016 20:42:01 -330.572072 1.067145 BFGS: 2017 20:42:02 -330.628493 1.053437 BFGS: 2018 20:42:03 -330.683961 1.039880 BFGS: 2019 20:42:03 -330.738582 1.026472 BFGS: 2020 20:42:04 -330.792450 1.013211 BFGS: 2021 20:42:05 -330.845651 1.000095 BFGS: 2022 20:42:05 -330.898259 0.987121 BFGS: 2023 20:42:05 -330.950343 0.974287 BFGS: 2024 20:42:06 -331.001965 0.961593 BFGS: 2025 20:42:07 -331.053185 0.949036 BFGS: 2026 20:42:08 -331.104058 0.936614 BFGS: 2027 20:42:08 -331.154637 0.924328 BFGS: 2028 20:42:10 -331.204975 0.912175 BFGS: 2029 20:42:10 -331.255125 0.900153 BFGS: 2030 20:42:11 -331.305141 0.888261 BFGS: 2031 20:42:11 -331.355078 0.876496 BFGS: 2032 20:42:12 -331.404996 0.864856 BFGS: 2033 20:42:13 -331.454954 0.868226 BFGS: 2034 20:42:13 -331.505020 0.877495 BFGS: 2035 20:42:14 -331.555263 0.886856 BFGS: 2036 20:42:14 -331.605761 0.896323 BFGS: 2037 20:42:14 -331.656597 0.905914 BFGS: 2038 20:42:15 -331.707861 0.915649 BFGS: 2039 20:42:16 -331.759652 0.925552 BFGS: 2040 20:42:16 -331.812079 0.935650 BFGS: 2041 20:42:16 -331.865256 0.945973 BFGS: 2042 20:42:17 -331.919311 0.956555 BFGS: 2043 20:42:17 -331.974375 0.967434 BFGS: 2044 20:42:18 -332.030586 0.978652 BFGS: 2045 20:42:18 -332.088083 0.990253 BFGS: 2046 20:42:19 -332.146997 1.002285 BFGS: 2047 20:42:20 -332.207440 1.014793 BFGS: 2048 20:42:21 -332.269482 1.027819 BFGS: 2049 20:42:22 -332.333120 1.041394 BFGS: 2050 20:42:23 -332.398226 1.055526 BFGS: 2051 20:42:24 -332.464480 1.070182 BFGS: 2052 20:42:27 -332.531285 1.085254 BFGS: 2053 20:42:30 -332.597723 1.100516 BFGS: 2054 20:42:31 -332.662657 1.115595 BFGS: 2055 20:42:33 -332.725127 1.129999 BFGS: 2056 20:42:33 -332.784870 1.143279 BFGS: 2057 20:42:35 -332.842495 1.155205 BFGS: 2058 20:42:35 -332.899156 1.165756 BFGS: 2059 20:42:36 -332.956280 1.174977 BFGS: 2060 20:42:38 -333.015563 1.182863 BFGS: 2061 20:42:39 -333.079126 1.189308 BFGS: 2062 20:42:41 -333.149781 1.194070 BFGS: 2063 20:42:42 -333.231481 1.196695 BFGS: 2064 20:42:43 -333.330379 1.196347 BFGS: 2065 20:42:44 -333.457987 1.191148 BFGS: 2066 20:42:45 -333.644414 1.174604 BFGS: 2067 20:42:45 -333.854445 1.138514 BFGS: 2068 20:42:46 -333.971364 1.112838 BFGS: 2069 20:42:46 -334.067963 1.090397 BFGS: 2070 20:42:46 -334.149828 1.069492 BFGS: 2071 20:42:46 -334.223009 1.048257 BFGS: 2072 20:42:47 -334.289921 1.025940 BFGS: 2073 20:42:47 -334.349745 1.003456 BFGS: 2074 20:42:47 -334.405639 0.980756 BFGS: 2075 20:42:47 -334.460789 0.957683 BFGS: 2076 20:42:47 -334.518316 0.934067 BFGS: 2077 20:42:48 -334.581795 0.909718 BFGS: 2078 20:42:49 -334.656309 0.884429 BFGS: 2079 20:42:49 -334.750945 0.858001 BFGS: 2080 20:42:49 -334.886082 0.830336 BFGS: 2081 20:42:51 -335.125208 0.801710 BFGS: 2082 20:42:51 -335.368042 0.804597 BFGS: 2083 20:42:52 -335.529067 0.816706 BFGS: 2084 20:42:52 -335.651156 0.826064 BFGS: 2085 20:42:53 -335.711480 0.821943 BFGS: 2086 20:42:54 -335.815404 0.802021 BFGS: 2087 20:42:54 -335.919892 0.783591 BFGS: 2088 20:42:55 -336.084637 0.756907 BFGS: 2089 20:42:55 -336.220547 0.737657 BFGS: 2090 20:42:56 -336.330013 0.723012 BFGS: 2091 20:42:57 -336.424356 0.710881 BFGS: 2092 20:42:57 -336.515491 0.700509 BFGS: 2093 20:42:57 -336.614055 0.691815 BFGS: 2094 20:42:59 -336.730893 0.684645 BFGS: 2095 20:42:59 -336.851615 0.680023 BFGS: 2096 20:42:59 -336.946900 0.678511 BFGS: 2097 20:43:01 -337.039900 0.677011 BFGS: 2098 20:43:02 -337.133349 0.672905 BFGS: 2099 20:43:02 -337.228051 0.664700 BFGS: 2100 20:43:02 -337.279123 0.678446 BFGS: 2101 20:43:03 -337.312425 0.686500 BFGS: 2102 20:43:03 -337.344343 0.692552 BFGS: 2103 20:43:04 -337.392197 0.701037 BFGS: 2104 20:43:04 -337.458434 0.713358 BFGS: 2105 20:43:05 -337.514549 0.723095 BFGS: 2106 20:43:05 -337.546637 0.723550 BFGS: 2107 20:43:06 -337.565682 0.718827 BFGS: 2108 20:43:06 -337.583660 0.712546 BFGS: 2109 20:43:07 -337.614443 0.702911 BFGS: 2110 20:43:07 -337.675009 0.686822 BFGS: 2111 20:43:07 -337.761186 0.668507 BFGS: 2112 20:43:08 -337.822101 0.659748 BFGS: 2113 20:43:09 -337.858036 0.654555 BFGS: 2114 20:43:09 -337.869973 0.652801 BFGS: 2115 20:43:10 -337.894011 0.647624 BFGS: 2116 20:43:12 -337.910333 0.648360 BFGS: 2117 20:43:12 -337.952020 0.647219 BFGS: 2118 20:43:13 -337.961903 0.644773 BFGS: 2119 20:43:13 -337.966161 0.644127 BFGS: 2120 20:43:14 -337.970416 0.644113 BFGS: 2121 20:43:15 -337.973373 0.644352 BFGS: 2122 20:43:15 -337.987725 0.646185 BFGS: 2123 20:43:16 -338.004284 0.649023 BFGS: 2124 20:43:17 -338.022493 0.654253 BFGS: 2125 20:43:18 -338.028831 0.657361 BFGS: 2126 20:43:19 -338.030826 0.658822 BFGS: 2127 20:43:21 -338.031649 0.659805 BFGS: 2128 20:43:22 -338.032284 0.660818 BFGS: 2129 20:43:25 -338.033053 0.661599 BFGS: 2130 20:43:25 -338.034884 0.662601 BFGS: 2131 20:43:26 -338.037306 0.662810 BFGS: 2132 20:43:27 -338.039372 0.661721 BFGS: 2133 20:43:27 -338.040122 0.660438 BFGS: 2134 20:43:28 -338.040339 0.659890 BFGS: 2135 20:43:28 -338.040431 0.659561 BFGS: 2136 20:43:29 -338.040464 0.659445 BFGS: 2137 20:43:30 -338.040489 0.659298 BFGS: 2138 20:43:30 -338.040501 0.659259 BFGS: 2139 20:43:31 -338.040591 0.659056 BFGS: 2140 20:43:33 -338.040771 0.658791 BFGS: 2141 20:43:33 -338.041295 0.658260 BFGS: 2142 20:43:34 -338.042612 0.657314 BFGS: 2143 20:43:35 -338.046115 0.655437 BFGS: 2144 20:43:36 -338.055193 0.651613 BFGS: 2145 20:43:36 -338.077651 0.643900 BFGS: 2146 20:43:37 -338.105278 0.636706 BFGS: 2147 20:43:37 -338.137967 0.629869 BFGS: 2148 20:43:38 -338.174547 0.623261 BFGS: 2149 20:43:39 -338.214063 0.616810 BFGS: 2150 20:43:40 -338.255830 0.610473 BFGS: 2151 20:43:40 -338.299349 0.604225 BFGS: 2152 20:43:41 -338.344244 0.598045 BFGS: 2153 20:43:42 -338.390215 0.591920 BFGS: 2154 20:43:43 -338.437016 0.585840 BFGS: 2155 20:43:44 -338.484438 0.579797 BFGS: 2156 20:43:44 -338.532299 0.573782 BFGS: 2157 20:43:45 -338.580435 0.567790 BFGS: 2158 20:43:46 -338.628703 0.561817 BFGS: 2159 20:43:47 -338.676973 0.555858 BFGS: 2160 20:43:47 -338.725129 0.549909 BFGS: 2161 20:43:48 -338.773068 0.543967 BFGS: 2162 20:43:48 -338.820698 0.538030 BFGS: 2163 20:43:49 -338.867940 0.532096 BFGS: 2164 20:43:50 -338.914723 0.526162 BFGS: 2165 20:43:51 -338.960986 0.520226 BFGS: 2166 20:43:52 -339.006676 0.514288 BFGS: 2167 20:43:54 -339.051749 0.508347 BFGS: 2168 20:43:54 -339.096167 0.502400 BFGS: 2169 20:43:55 -339.139897 0.496448 BFGS: 2170 20:43:56 -339.182913 0.490490 BFGS: 2171 20:43:57 -339.225194 0.484525 BFGS: 2172 20:43:58 -339.266719 0.478553 BFGS: 2173 20:43:58 -339.307477 0.472573 BFGS: 2174 20:43:59 -339.347453 0.466585 BFGS: 2175 20:44:00 -339.386640 0.460589 BFGS: 2176 20:44:01 -339.425031 0.454585 BFGS: 2177 20:44:01 -339.462619 0.448572 BFGS: 2178 20:44:02 -339.499402 0.442551 BFGS: 2179 20:44:04 -339.535377 0.436521 BFGS: 2180 20:44:06 -339.570544 0.430482 BFGS: 2181 20:44:06 -339.604900 0.424434 BFGS: 2182 20:44:08 -339.638447 0.418377 BFGS: 2183 20:44:09 -339.671187 0.412311 BFGS: 2184 20:44:10 -339.703119 0.406236 BFGS: 2185 20:44:10 -339.734246 0.400152 BFGS: 2186 20:44:10 -339.764571 0.394059 BFGS: 2187 20:44:11 -339.794096 0.387956 BFGS: 2188 20:44:11 -339.822824 0.381844 BFGS: 2189 20:44:13 -339.850757 0.375723 BFGS: 2190 20:44:14 -339.877898 0.369592 BFGS: 2191 20:44:15 -339.904252 0.363451 BFGS: 2192 20:44:16 -339.929821 0.357301 BFGS: 2193 20:44:19 -339.954609 0.351141 BFGS: 2194 20:44:20 -339.978618 0.344971 BFGS: 2195 20:44:21 -340.001854 0.338791 BFGS: 2196 20:44:23 -340.024318 0.332600 BFGS: 2197 20:44:24 -340.046015 0.326399 BFGS: 2198 20:44:24 -340.066948 0.320188 BFGS: 2199 20:44:27 -340.087121 0.313965 BFGS: 2200 20:44:28 -340.106537 0.307731 BFGS: 2201 20:44:29 -340.125200 0.301486 BFGS: 2202 20:44:30 -340.143114 0.295228 BFGS: 2203 20:44:30 -340.160282 0.288958 BFGS: 2204 20:44:31 -340.176709 0.282676 BFGS: 2205 20:44:31 -340.192396 0.276380 BFGS: 2206 20:44:31 -340.207349 0.270071 BFGS: 2207 20:44:31 -340.221571 0.263748 BFGS: 2208 20:44:31 -340.235066 0.257409 BFGS: 2209 20:44:31 -340.247837 0.251055 BFGS: 2210 20:44:31 -340.259888 0.244684 BFGS: 2211 20:44:32 -340.271224 0.238295 BFGS: 2212 20:44:32 -340.281848 0.231888 BFGS: 2213 20:44:32 -340.291764 0.225461 BFGS: 2214 20:44:33 -340.300977 0.219013 BFGS: 2215 20:44:34 -340.309491 0.212541 BFGS: 2216 20:44:35 -340.317311 0.206045 BFGS: 2217 20:44:36 -340.324442 0.199520 BFGS: 2218 20:44:36 -340.330890 0.192966 BFGS: 2219 20:44:37 -340.336659 0.186377 BFGS: 2220 20:44:37 -340.341758 0.179750 BFGS: 2221 20:44:37 -340.346194 0.173080 BFGS: 2222 20:44:38 -340.349976 0.166358 BFGS: 2223 20:44:39 -340.353116 0.159575 BFGS: 2224 20:44:39 -340.355630 0.152718 BFGS: 2225 20:44:40 -340.357538 0.145764 BFGS: 2226 20:44:40 -340.358875 0.146120 BFGS: 2227 20:44:41 -340.359703 0.147656 BFGS: 2228 20:44:41 -340.360087 0.148513 BFGS: 2229 20:44:42 -340.360245 0.148927 BFGS: 2230 20:44:42 -340.360308 0.149055 BFGS: 2231 20:44:43 -340.360331 0.149128 BFGS: 2232 20:44:44 -340.360331 0.149113 BFGS: 2233 20:44:44 -340.360333 0.148996 BFGS: 2234 20:44:44 -340.360333 0.148977 BFGS: 2235 20:44:45 -340.360335 0.148951 BFGS: 2236 20:44:45 -340.360336 0.148940 BFGS: 2237 20:44:45 -340.360340 0.148924 BFGS: 2238 20:44:46 -340.360351 0.148899 BFGS: 2239 20:44:46 -340.360379 0.148843 BFGS: 2240 20:44:47 -340.360451 0.148713 BFGS: 2241 20:44:48 -340.360641 0.148388 BFGS: 2242 20:44:49 -340.361131 0.147571 BFGS: 2243 20:44:49 -340.362373 0.145529 BFGS: 2244 20:44:51 -340.365367 0.140649 BFGS: 2245 20:44:52 -340.371746 0.130240 BFGS: 2246 20:44:52 -340.382048 0.113131 BFGS: 2247 20:44:53 -340.391585 0.096611 BFGS: 2248 20:44:54 -340.395211 0.091422 BFGS: 2249 20:44:55 -340.395773 0.093117 BFGS: 2250 20:44:55 -340.395863 0.094404 BFGS: 2251 20:44:56 -340.395899 0.095544 BFGS: 2252 20:44:56 -340.395909 0.095843 BFGS: 2253 20:44:57 -340.395938 0.096655 BFGS: 2254 20:44:57 -340.395969 0.097169 BFGS: 2255 20:44:58 -340.396093 0.098351 BFGS: 2256 20:44:59 -340.396376 0.099805 BFGS: 2257 20:44:59 -340.397144 0.101701 BFGS: 2258 20:45:00 -340.399033 0.103143 BFGS: 2259 20:45:01 -340.403499 0.101540 BFGS: 2260 20:45:01 -340.411231 0.092529 BFGS: 2261 20:45:02 -340.418458 0.080267 BFGS: 2262 20:45:03 -340.425147 0.065835 BFGS: 2263 20:45:03 -340.430553 0.049720 BFGS: 2264 20:45:04 -340.433673 0.032502 BFGS: 2265 20:45:05 -340.434103 0.025424 BFGS: 2266 20:45:06 -340.434128 0.025399 BFGS: 2267 20:45:06 -340.434138 0.025811 BFGS: 2268 20:45:07 -340.434141 0.025987 BFGS: 2269 20:45:07 -340.434147 0.026352 BFGS: 2270 20:45:08 -340.434151 0.026511 BFGS: 2271 20:45:08 -340.434172 0.026913 BFGS: 2272 20:45:08 -340.434216 0.027267 BFGS: 2273 20:45:09 -340.434335 0.027388 BFGS: 2274 20:45:10 -340.434611 0.026367 BFGS: 2275 20:45:11 -340.435176 0.022259 BFGS: 2276 20:45:12 -340.435993 0.013434 BFGS: 2277 20:45:12 -340.436626 0.006254 BFGS: 2278 20:45:13 -340.436838 0.002218 BFGS: 2279 20:45:13 -340.436858 0.000336 BFGS: 2280 20:45:13 -340.436859 0.000040 BFGS: 2281 20:45:13 -340.436859 0.000001 BFGS: 2282 20:45:14 -340.436859 0.000000 BFGS: 2283 20:45:14 -340.436859 0.000000 BFGS: 2284 20:45:14 -340.436859 0.000000 Minimization converged after 2284 steps. Maximum force component: 4.553133834940766e-09 eV/Angstrom Maximum stress component: 2.7212877675984205e-10 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 = [[0.56369719 0.47609333 0.96867854] [0.43630281 0.52390667 0.96867854] [0.43630281 0.47609333 0.03132146] [0.56369719 0.52390667 0.03132146] [0.68630281 0.77390667 0.28132146] [0.81369719 0.72609333 0.28132146] [0.81369719 0.77390667 0.21867854] [0.68630281 0.72609333 0.21867854] [0.56369719 0.97609333 0.46867854] [0.43630281 0.02390667 0.46867854] [0.43630281 0.97609333 0.53132146] [0.56369719 0.02390667 0.53132146] [0.68630281 0.27390667 0.78132146] [0.81369719 0.22609333 0.78132146] [0.81369719 0.27390667 0.71867854] [0.68630281 0.22609333 0.71867854] [0.06369719 0.47609333 0.46867854] [0.93630281 0.52390667 0.46867854] [0.93630281 0.47609333 0.53132146] [0.06369719 0.52390667 0.53132146] [0.18630281 0.77390667 0.78132146] [0.31369719 0.72609333 0.78132146] [0.31369719 0.77390667 0.71867854] [0.18630281 0.72609333 0.71867854] [0.06369719 0.97609333 0.96867854] [0.93630281 0.02390667 0.96867854] [0.93630281 0.97609333 0.03132146] [0.06369719 0.02390667 0.03132146] [0.18630281 0.27390667 0.28132146] [0.31369719 0.22609333 0.28132146] [0.31369719 0.27390667 0.21867854] [0.18630281 0.22609333 0.21867854] [0.55989358 0.2723364 0.84405659] [0.44010642 0.7276636 0.84405659] [0.44010642 0.2723364 0.15594341] [0.55989358 0.7276636 0.15594341] [0.69010642 0.9776636 0.40594341] [0.80989358 0.5223364 0.40594341] [0.80989358 0.9776636 0.09405659] [0.69010642 0.5223364 0.09405659] [0.55989358 0.7723364 0.34405659] [0.44010642 0.2276636 0.34405659] [0.44010642 0.7723364 0.65594341] [0.55989358 0.2276636 0.65594341] [0.69010642 0.4776636 0.90594341] [0.80989358 0.0223364 0.90594341] [0.80989358 0.4776636 0.59405659] [0.69010642 0.0223364 0.59405659] [0.05989358 0.2723364 0.34405659] [0.94010642 0.7276636 0.34405659] [0.94010642 0.2723364 0.65594341] [0.05989358 0.7276636 0.65594341] [0.19010642 0.9776636 0.90594341] [0.30989358 0.5223364 0.90594341] [0.30989358 0.9776636 0.59405659] [0.19010642 0.5223364 0.59405659] [0.05989358 0.7723364 0.84405659] [0.94010642 0.2276636 0.84405659] [0.94010642 0.7723364 0.15594341] [0.05989358 0.2276636 0.15594341] [0.19010642 0.4776636 0.40594341] [0.30989358 0.0223364 0.40594341] [0.30989358 0.4776636 0.09405659] [0.19010642 0.0223364 0.09405659] [0.6865246 0.31308007 0.84385785] [0.3134754 0.68691993 0.84385785] [0.3134754 0.31308007 0.15614215] [0.6865246 0.68691993 0.15614215] [0.5634754 0.93691993 0.40614215] [0.9365246 0.56308007 0.40614215] [0.9365246 0.93691993 0.09385785] [0.5634754 0.56308007 0.09385785] [0.6865246 0.81308007 0.34385785] [0.3134754 0.18691993 0.34385785] [0.3134754 0.81308007 0.65614215] [0.6865246 0.18691993 0.65614215] [0.5634754 0.43691993 0.90614215] [0.9365246 0.06308007 0.90614215] [0.9365246 0.43691993 0.59385785] [0.5634754 0.06308007 0.59385785] [0.1865246 0.31308007 0.34385785] [0.8134754 0.68691993 0.34385785] [0.8134754 0.31308007 0.65614215] [0.1865246 0.68691993 0.65614215] [0.0634754 0.93691993 0.90614215] [0.4365246 0.56308007 0.90614215] [0.4365246 0.93691993 0.59385785] [0.0634754 0.56308007 0.59385785] [0.1865246 0.81308007 0.84385785] [0.8134754 0.18691993 0.84385785] [0.8134754 0.81308007 0.15614215] [0.1865246 0.18691993 0.15614215] [0.0634754 0.43691993 0.40614215] [0.4365246 0.06308007 0.40614215] [0.4365246 0.43691993 0.09385785] [0.0634754 0.06308007 0.09385785] [0.55980335 0.23986469 0.71861256] [0.44019665 0.76013531 0.71861256] [0.44019665 0.23986469 0.28138744] [0.55980335 0.76013531 0.28138744] [0.69019665 0.01013531 0.53138744] [0.80980335 0.48986469 0.53138744] [0.80980335 0.01013531 0.96861256] [0.69019665 0.48986469 0.96861256] [0.55980335 0.73986469 0.21861256] [0.44019665 0.26013531 0.21861256] [0.44019665 0.73986469 0.78138744] [0.55980335 0.26013531 0.78138744] [0.69019665 0.51013531 0.03138744] [0.80980335 0.98986469 0.03138744] [0.80980335 0.51013531 0.46861256] [0.69019665 0.98986469 0.46861256] [0.05980335 0.23986469 0.21861256] [0.94019665 0.76013531 0.21861256] [0.94019665 0.23986469 0.78138744] [0.05980335 0.76013531 0.78138744] [0.19019665 0.01013531 0.03138744] [0.30980335 0.48986469 0.03138744] [0.30980335 0.01013531 0.46861256] [0.19019665 0.48986469 0.46861256] [0.05980335 0.73986469 0.71861256] [0.94019665 0.26013531 0.71861256] [0.94019665 0.73986469 0.28138744] [0.05980335 0.26013531 0.28138744] [0.19019665 0.51013531 0.53138744] [0.30980335 0.98986469 0.53138744] [0.30980335 0.51013531 0.96861256] [0.19019665 0.98986469 0.96861256]] cellpar = Cell([24.18033286010694, 3.1124749358418513, 49.17066118790972]) forces = [[ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09]] stress = [ 2.72128777e-10 2.12762243e-10 -1.28083791e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.65966295818296 =============================================== 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, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3