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_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.37506923 0.62418013 0.8462178 ] [0.4448983 0.00114343 0.97136838] [0.77977383 0.75314416 0.87617391] [0.80331522 0.99903196 0.02865716]] spacegroup = 70 cell = [[32.7872, 0, 0], [0, 2.6043, 0], [0, 0, 34.1558]] ========================================= Step Time Energy fmax BFGS: 0 09:46:50 433.358616 5.751511 BFGS: 1 09:46:50 418.504369 5.695829 BFGS: 2 09:46:50 408.182493 5.671187 BFGS: 3 09:46:50 400.488631 5.649929 BFGS: 4 09:46:51 394.456310 5.630907 BFGS: 5 09:46:51 389.548826 5.613529 BFGS: 6 09:46:51 385.441087 5.597423 BFGS: 7 09:46:51 381.923381 5.582334 BFGS: 8 09:46:51 378.853849 5.568074 BFGS: 9 09:46:51 376.132903 5.554502 BFGS: 10 09:46:51 373.688510 5.541504 BFGS: 11 09:46:51 371.467270 5.528992 BFGS: 12 09:46:51 369.428759 5.516892 BFGS: 13 09:46:51 367.541819 5.505147 BFGS: 14 09:46:51 365.782058 5.493708 BFGS: 15 09:46:51 364.130109 5.482538 BFGS: 16 09:46:51 362.570406 5.471604 BFGS: 17 09:46:51 361.090294 5.460880 BFGS: 18 09:46:51 359.679387 5.450347 BFGS: 19 09:46:51 358.329078 5.439985 BFGS: 20 09:46:51 357.032177 5.429781 BFGS: 21 09:46:51 355.782631 5.419721 BFGS: 22 09:46:51 354.575310 5.409797 BFGS: 23 09:46:51 353.405836 5.400001 BFGS: 24 09:46:51 352.270452 5.390327 BFGS: 25 09:46:51 351.165917 5.380772 BFGS: 26 09:46:51 350.089422 5.371334 BFGS: 27 09:46:51 349.038518 5.362012 BFGS: 28 09:46:51 348.011061 5.352804 BFGS: 29 09:46:51 347.005168 5.343708 BFGS: 30 09:46:51 346.019173 5.334719 BFGS: 31 09:46:52 345.051599 5.325835 BFGS: 32 09:46:52 344.101133 5.317049 BFGS: 33 09:46:52 343.166596 5.308357 BFGS: 34 09:46:52 342.246934 5.299751 BFGS: 35 09:46:52 341.341195 5.291226 BFGS: 36 09:46:52 340.448518 5.282775 BFGS: 37 09:46:52 339.568122 5.274390 BFGS: 38 09:46:52 338.699297 5.266065 BFGS: 39 09:46:52 337.841396 5.257793 BFGS: 40 09:46:52 336.993827 5.249568 BFGS: 41 09:46:52 336.156045 5.241383 BFGS: 42 09:46:52 335.327553 5.233233 BFGS: 43 09:46:52 334.507892 5.225113 BFGS: 44 09:46:52 333.696638 5.217017 BFGS: 45 09:46:52 332.893400 5.208940 BFGS: 46 09:46:52 332.097817 5.200878 BFGS: 47 09:46:52 331.309554 5.192828 BFGS: 48 09:46:52 330.528302 5.184786 BFGS: 49 09:46:52 329.753772 5.176748 BFGS: 50 09:46:52 328.985697 5.168711 BFGS: 51 09:46:52 328.223828 5.160672 BFGS: 52 09:46:52 327.467935 5.152629 BFGS: 53 09:46:52 326.717800 5.144580 BFGS: 54 09:46:52 325.973225 5.136522 BFGS: 55 09:46:53 325.234021 5.128454 BFGS: 56 09:46:53 324.500014 5.120373 BFGS: 57 09:46:53 323.771042 5.112279 BFGS: 58 09:46:53 323.046952 5.104169 BFGS: 59 09:46:53 322.327603 5.096041 BFGS: 60 09:46:53 321.612862 5.087896 BFGS: 61 09:46:53 320.902605 5.079731 BFGS: 62 09:46:53 320.196718 5.071546 BFGS: 63 09:46:53 319.495093 5.063339 BFGS: 64 09:46:53 318.797628 5.055109 BFGS: 65 09:46:53 318.104229 5.046855 BFGS: 66 09:46:53 317.414811 5.038577 BFGS: 67 09:46:53 316.729289 5.030274 BFGS: 68 09:46:53 316.047588 5.021944 BFGS: 69 09:46:53 315.369638 5.013588 BFGS: 70 09:46:53 314.695371 5.005203 BFGS: 71 09:46:53 314.024725 4.996790 BFGS: 72 09:46:53 313.357643 4.988348 BFGS: 73 09:46:53 312.694072 4.979876 BFGS: 74 09:46:53 312.033961 4.971374 BFGS: 75 09:46:53 311.377263 4.962841 BFGS: 76 09:46:53 310.723935 4.954277 BFGS: 77 09:46:53 310.073935 4.945681 BFGS: 78 09:46:53 309.427227 4.937053 BFGS: 79 09:46:53 308.783775 4.928392 BFGS: 80 09:46:53 308.143544 4.919698 BFGS: 81 09:46:54 307.506504 4.910972 BFGS: 82 09:46:54 306.872626 4.902213 BFGS: 83 09:46:54 306.241879 4.893421 BFGS: 84 09:46:54 305.614239 4.884596 BFGS: 85 09:46:54 304.989680 4.875738 BFGS: 86 09:46:54 304.368175 4.866849 BFGS: 87 09:46:54 303.749702 4.857928 BFGS: 88 09:46:54 303.134236 4.848977 BFGS: 89 09:46:54 302.521755 4.839996 BFGS: 90 09:46:54 301.912233 4.830986 BFGS: 91 09:46:54 301.305649 4.821950 BFGS: 92 09:46:54 300.701978 4.812888 BFGS: 93 09:46:54 300.101195 4.803802 BFGS: 94 09:46:54 299.503275 4.794695 BFGS: 95 09:46:54 298.908192 4.785569 BFGS: 96 09:46:54 298.315918 4.776427 BFGS: 97 09:46:54 297.726424 4.767271 BFGS: 98 09:46:54 297.139680 4.758107 BFGS: 99 09:46:54 296.555654 4.748936 BFGS: 100 09:46:54 295.974312 4.739764 BFGS: 101 09:46:54 295.395617 4.730595 BFGS: 102 09:46:54 294.819532 4.721435 BFGS: 103 09:46:54 294.246015 4.712288 BFGS: 104 09:46:54 293.675023 4.703160 BFGS: 105 09:46:54 293.106510 4.694057 BFGS: 106 09:46:55 292.540427 4.684987 BFGS: 107 09:46:55 291.976722 4.675955 BFGS: 108 09:46:55 291.415339 4.666969 BFGS: 109 09:46:55 290.856219 4.658035 BFGS: 110 09:46:55 290.299300 4.649159 BFGS: 111 09:46:55 289.744516 4.640348 BFGS: 112 09:46:55 289.191801 4.631607 BFGS: 113 09:46:55 288.641082 4.622938 BFGS: 114 09:46:55 288.092289 4.614343 BFGS: 115 09:46:55 287.545348 4.605822 BFGS: 116 09:46:55 287.000190 4.597369 BFGS: 117 09:46:55 286.456745 4.588981 BFGS: 118 09:46:55 285.914949 4.580650 BFGS: 119 09:46:55 285.374744 4.572371 BFGS: 120 09:46:55 284.836072 4.564141 BFGS: 121 09:46:55 284.298880 4.555963 BFGS: 122 09:46:55 283.763114 4.547839 BFGS: 123 09:46:55 283.228717 4.539772 BFGS: 124 09:46:55 282.695635 4.531762 BFGS: 125 09:46:55 282.163814 4.523806 BFGS: 126 09:46:55 281.633204 4.515897 BFGS: 127 09:46:55 281.103760 4.508026 BFGS: 128 09:46:55 280.575447 4.500178 BFGS: 129 09:46:55 280.048240 4.492342 BFGS: 130 09:46:55 279.522122 4.484508 BFGS: 131 09:46:56 278.997084 4.476671 BFGS: 132 09:46:56 278.473119 4.468831 BFGS: 133 09:46:56 277.950222 4.460988 BFGS: 134 09:46:56 277.428387 4.453142 BFGS: 135 09:46:56 276.907611 4.445294 BFGS: 136 09:46:56 276.387887 4.437444 BFGS: 137 09:46:56 275.869212 4.429594 BFGS: 138 09:46:56 275.351581 4.421743 BFGS: 139 09:46:56 274.834991 4.413893 BFGS: 140 09:46:56 274.319436 4.406044 BFGS: 141 09:46:56 273.804913 4.398196 BFGS: 142 09:46:56 273.291417 4.390351 BFGS: 143 09:46:56 272.778944 4.382509 BFGS: 144 09:46:56 272.267490 4.374671 BFGS: 145 09:46:56 271.757051 4.366838 BFGS: 146 09:46:56 271.247622 4.359009 BFGS: 147 09:46:56 270.739199 4.351187 BFGS: 148 09:46:56 270.231778 4.343371 BFGS: 149 09:46:56 269.725355 4.335563 BFGS: 150 09:46:56 269.219924 4.327763 BFGS: 151 09:46:56 268.715482 4.319972 BFGS: 152 09:46:56 268.212025 4.312191 BFGS: 153 09:46:56 267.709547 4.304420 BFGS: 154 09:46:56 267.208045 4.296660 BFGS: 155 09:46:57 266.707514 4.288913 BFGS: 156 09:46:57 266.207950 4.281177 BFGS: 157 09:46:57 265.709349 4.273456 BFGS: 158 09:46:57 265.211706 4.265748 BFGS: 159 09:46:57 264.715017 4.258055 BFGS: 160 09:46:57 264.219277 4.250378 BFGS: 161 09:46:57 263.724484 4.242716 BFGS: 162 09:46:57 263.230632 4.235072 BFGS: 163 09:46:57 262.737718 4.227445 BFGS: 164 09:46:57 262.245737 4.219837 BFGS: 165 09:46:57 261.754686 4.212247 BFGS: 166 09:46:57 261.264562 4.204677 BFGS: 167 09:46:57 260.775359 4.197127 BFGS: 168 09:46:57 260.287076 4.189598 BFGS: 169 09:46:57 259.799708 4.182090 BFGS: 170 09:46:57 259.313252 4.174605 BFGS: 171 09:46:57 258.827706 4.167142 BFGS: 172 09:46:57 258.343065 4.159702 BFGS: 173 09:46:57 257.859326 4.152286 BFGS: 174 09:46:57 257.376488 4.144895 BFGS: 175 09:46:57 256.894547 4.137528 BFGS: 176 09:46:57 256.413500 4.130186 BFGS: 177 09:46:57 255.933345 4.122870 BFGS: 178 09:46:58 255.454080 4.115580 BFGS: 179 09:46:58 254.975702 4.108316 BFGS: 180 09:46:58 254.498210 4.101079 BFGS: 181 09:46:58 254.021600 4.093868 BFGS: 182 09:46:58 253.545873 4.086684 BFGS: 183 09:46:58 253.071025 4.079527 BFGS: 184 09:46:58 252.597055 4.072397 BFGS: 185 09:46:58 252.123962 4.065292 BFGS: 186 09:46:58 251.651746 4.058214 BFGS: 187 09:46:58 251.180404 4.051160 BFGS: 188 09:46:58 250.709936 4.044131 BFGS: 189 09:46:58 250.240342 4.037124 BFGS: 190 09:46:58 249.771621 4.030140 BFGS: 191 09:46:58 249.303774 4.023176 BFGS: 192 09:46:58 248.836801 4.016232 BFGS: 193 09:46:58 248.370702 4.009305 BFGS: 194 09:46:58 247.905479 4.002394 BFGS: 195 09:46:58 247.441133 3.995497 BFGS: 196 09:46:58 246.977666 3.988614 BFGS: 197 09:46:58 246.515080 3.981742 BFGS: 198 09:46:58 246.053376 3.974882 BFGS: 199 09:46:59 245.592559 3.968031 BFGS: 200 09:46:59 245.132631 3.961191 BFGS: 201 09:46:59 244.673595 3.954360 BFGS: 202 09:46:59 244.215454 3.947539 BFGS: 203 09:46:59 243.758212 3.940728 BFGS: 204 09:46:59 243.301873 3.933928 BFGS: 205 09:46:59 242.846441 3.927137 BFGS: 206 09:46:59 242.391920 3.920357 BFGS: 207 09:46:59 241.938315 3.913588 BFGS: 208 09:46:59 241.485629 3.906830 BFGS: 209 09:46:59 241.033869 3.900083 BFGS: 210 09:46:59 240.583038 3.893347 BFGS: 211 09:46:59 240.133142 3.886623 BFGS: 212 09:46:59 239.684186 3.879911 BFGS: 213 09:47:00 239.236177 3.873211 BFGS: 214 09:47:00 238.789118 3.866523 BFGS: 215 09:47:00 238.343018 3.859848 BFGS: 216 09:47:00 237.897881 3.853186 BFGS: 217 09:47:00 237.453714 3.846538 BFGS: 218 09:47:00 237.010522 3.839902 BFGS: 219 09:47:00 236.568314 3.833281 BFGS: 220 09:47:01 236.127095 3.826673 BFGS: 221 09:47:01 235.686872 3.820080 BFGS: 222 09:47:01 235.247653 3.813502 BFGS: 223 09:47:01 234.809443 3.806939 BFGS: 224 09:47:01 234.372251 3.800391 BFGS: 225 09:47:01 233.936082 3.793859 BFGS: 226 09:47:01 233.500945 3.787343 BFGS: 227 09:47:01 233.066847 3.780843 BFGS: 228 09:47:01 232.633793 3.774360 BFGS: 229 09:47:01 232.201792 3.767894 BFGS: 230 09:47:01 231.770849 3.761446 BFGS: 231 09:47:01 231.340973 3.755016 BFGS: 232 09:47:01 230.912168 3.748603 BFGS: 233 09:47:01 230.484441 3.742209 BFGS: 234 09:47:01 230.057797 3.735834 BFGS: 235 09:47:01 229.632242 3.729478 BFGS: 236 09:47:01 229.207781 3.723141 BFGS: 237 09:47:02 228.784418 3.716823 BFGS: 238 09:47:02 228.362156 3.710525 BFGS: 239 09:47:02 227.940997 3.704247 BFGS: 240 09:47:02 227.520945 3.697989 BFGS: 241 09:47:02 227.101999 3.691750 BFGS: 242 09:47:02 226.684159 3.685532 BFGS: 243 09:47:02 226.267425 3.679333 BFGS: 244 09:47:02 225.851793 3.673154 BFGS: 245 09:47:02 225.437259 3.666994 BFGS: 246 09:47:02 225.023818 3.660853 BFGS: 247 09:47:02 224.611461 3.654731 BFGS: 248 09:47:02 224.200180 3.648628 BFGS: 249 09:47:02 223.789964 3.642541 BFGS: 250 09:47:02 223.380798 3.636472 BFGS: 251 09:47:02 222.972668 3.630419 BFGS: 252 09:47:02 222.565554 3.624381 BFGS: 253 09:47:02 222.159436 3.618358 BFGS: 254 09:47:02 221.754290 3.612349 BFGS: 255 09:47:02 221.350089 3.606353 BFGS: 256 09:47:02 220.946804 3.600368 BFGS: 257 09:47:02 220.544401 3.594395 BFGS: 258 09:47:02 220.142845 3.588432 BFGS: 259 09:47:02 219.742095 3.582479 BFGS: 260 09:47:03 219.342109 3.576536 BFGS: 261 09:47:03 218.942841 3.570601 BFGS: 262 09:47:03 218.544244 3.564675 BFGS: 263 09:47:03 218.146270 3.558757 BFGS: 264 09:47:03 217.748870 3.552847 BFGS: 265 09:47:03 217.352001 3.546945 BFGS: 266 09:47:03 216.955623 3.541050 BFGS: 267 09:47:03 216.559706 3.535164 BFGS: 268 09:47:03 216.164227 3.529284 BFGS: 269 09:47:03 215.769174 3.523412 BFGS: 270 09:47:03 215.374540 3.517547 BFGS: 271 09:47:03 214.980324 3.511688 BFGS: 272 09:47:03 214.586523 3.505837 BFGS: 273 09:47:03 214.193136 3.499992 BFGS: 274 09:47:03 213.800162 3.494154 BFGS: 275 09:47:03 213.407601 3.488322 BFGS: 276 09:47:03 213.015452 3.482496 BFGS: 277 09:47:03 212.623715 3.476677 BFGS: 278 09:47:03 212.232391 3.470864 BFGS: 279 09:47:03 211.841478 3.465056 BFGS: 280 09:47:03 211.450979 3.459255 BFGS: 281 09:47:03 211.060893 3.453459 BFGS: 282 09:47:04 210.671222 3.447669 BFGS: 283 09:47:04 210.281965 3.441884 BFGS: 284 09:47:04 209.893125 3.436104 BFGS: 285 09:47:04 209.504703 3.430330 BFGS: 286 09:47:04 209.116699 3.424561 BFGS: 287 09:47:04 208.729115 3.418796 BFGS: 288 09:47:04 208.341954 3.413036 BFGS: 289 09:47:04 207.955216 3.407280 BFGS: 290 09:47:04 207.568903 3.401529 BFGS: 291 09:47:04 207.183017 3.395782 BFGS: 292 09:47:04 206.797561 3.390038 BFGS: 293 09:47:04 206.412537 3.384299 BFGS: 294 09:47:04 206.027947 3.378562 BFGS: 295 09:47:04 205.643793 3.372829 BFGS: 296 09:47:04 205.260078 3.367099 BFGS: 297 09:47:04 204.876804 3.361372 BFGS: 298 09:47:04 204.493975 3.355647 BFGS: 299 09:47:04 204.111594 3.349925 BFGS: 300 09:47:04 203.729662 3.344204 BFGS: 301 09:47:04 203.348184 3.338485 BFGS: 302 09:47:04 202.967163 3.332768 BFGS: 303 09:47:04 202.586602 3.327051 BFGS: 304 09:47:04 202.206505 3.321336 BFGS: 305 09:47:04 201.826876 3.315621 BFGS: 306 09:47:04 201.447717 3.309906 BFGS: 307 09:47:04 201.069034 3.304191 BFGS: 308 09:47:05 200.690830 3.298476 BFGS: 309 09:47:05 200.313109 3.292760 BFGS: 310 09:47:05 199.935876 3.287043 BFGS: 311 09:47:05 199.559136 3.281325 BFGS: 312 09:47:05 199.182892 3.275605 BFGS: 313 09:47:05 198.807150 3.269882 BFGS: 314 09:47:05 198.431915 3.264158 BFGS: 315 09:47:05 198.057192 3.258430 BFGS: 316 09:47:05 197.682985 3.252699 BFGS: 317 09:47:05 197.309301 3.246964 BFGS: 318 09:47:05 196.936144 3.241226 BFGS: 319 09:47:05 196.563521 3.235483 BFGS: 320 09:47:05 196.191436 3.229735 BFGS: 321 09:47:05 195.819897 3.223982 BFGS: 322 09:47:05 195.448910 3.218223 BFGS: 323 09:47:05 195.078479 3.212459 BFGS: 324 09:47:05 194.708613 3.206688 BFGS: 325 09:47:05 194.339316 3.200910 BFGS: 326 09:47:05 193.970597 3.195125 BFGS: 327 09:47:05 193.602461 3.189332 BFGS: 328 09:47:05 193.234916 3.183532 BFGS: 329 09:47:05 192.867969 3.177723 BFGS: 330 09:47:05 192.501627 3.171905 BFGS: 331 09:47:05 192.135896 3.166079 BFGS: 332 09:47:05 191.770785 3.160242 BFGS: 333 09:47:06 191.406301 3.154397 BFGS: 334 09:47:06 191.042451 3.148541 BFGS: 335 09:47:06 190.679244 3.142674 BFGS: 336 09:47:06 190.316686 3.136798 BFGS: 337 09:47:06 189.954786 3.130910 BFGS: 338 09:47:06 189.593551 3.125011 BFGS: 339 09:47:06 189.232989 3.119101 BFGS: 340 09:47:06 188.873111 3.113179 BFGS: 341 09:47:06 188.513932 3.107246 BFGS: 342 09:47:06 188.155469 3.101303 BFGS: 343 09:47:06 187.797752 3.095348 BFGS: 344 09:47:06 187.440812 3.089382 BFGS: 345 09:47:06 187.084688 3.083406 BFGS: 346 09:47:06 186.729422 3.077420 BFGS: 347 09:47:06 186.375057 3.071423 BFGS: 348 09:47:06 186.021634 3.065417 BFGS: 349 09:47:06 185.669190 3.059401 BFGS: 350 09:47:06 185.317759 3.053375 BFGS: 351 09:47:06 184.967369 3.047341 BFGS: 352 09:47:06 184.618044 3.041298 BFGS: 353 09:47:06 184.269800 3.035248 BFGS: 354 09:47:06 183.922651 3.029191 BFGS: 355 09:47:06 183.576604 3.023128 BFGS: 356 09:47:07 183.231664 3.017061 BFGS: 357 09:47:07 182.887830 3.010991 BFGS: 358 09:47:07 182.545101 3.004920 BFGS: 359 09:47:07 182.203471 2.998849 BFGS: 360 09:47:07 181.862931 2.992780 BFGS: 361 09:47:07 181.523473 2.986715 BFGS: 362 09:47:07 181.185085 2.980658 BFGS: 363 09:47:07 180.847753 2.974610 BFGS: 364 09:47:07 180.511462 2.968574 BFGS: 365 09:47:07 180.176197 2.962555 BFGS: 366 09:47:07 179.841939 2.956554 BFGS: 367 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09:47:24 78.832891 1.638263 BFGS: 779 09:47:24 78.650915 1.636170 BFGS: 780 09:47:24 78.469391 1.634075 BFGS: 781 09:47:24 78.288317 1.631978 BFGS: 782 09:47:24 78.107692 1.629877 BFGS: 783 09:47:24 77.927512 1.627774 BFGS: 784 09:47:24 77.747776 1.625667 BFGS: 785 09:47:24 77.568482 1.623557 BFGS: 786 09:47:24 77.389629 1.621444 BFGS: 787 09:47:24 77.211215 1.619327 BFGS: 788 09:47:24 77.033238 1.617205 BFGS: 789 09:47:24 76.855699 1.615080 BFGS: 790 09:47:24 76.678594 1.612951 BFGS: 791 09:47:24 76.501924 1.610817 BFGS: 792 09:47:24 76.325687 1.608679 BFGS: 793 09:47:24 76.149883 1.606536 BFGS: 794 09:47:24 75.974510 1.604390 BFGS: 795 09:47:24 75.799569 1.602238 BFGS: 796 09:47:24 75.625058 1.600083 BFGS: 797 09:47:24 75.450976 1.597923 BFGS: 798 09:47:24 75.277323 1.595759 BFGS: 799 09:47:24 75.104098 1.593591 BFGS: 800 09:47:25 74.931301 1.591419 BFGS: 801 09:47:25 74.758931 1.589244 BFGS: 802 09:47:25 74.586987 1.587064 BFGS: 803 09:47:25 74.415469 1.584881 BFGS: 804 09:47:25 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58.174321 1.382794 BFGS: 910 09:47:29 58.033425 1.381229 BFGS: 911 09:47:29 57.892685 1.379667 BFGS: 912 09:47:29 57.752101 1.378110 BFGS: 913 09:47:29 57.611671 1.376556 BFGS: 914 09:47:29 57.471395 1.375007 BFGS: 915 09:47:29 57.331273 1.373461 BFGS: 916 09:47:29 57.191305 1.371919 BFGS: 917 09:47:29 57.051490 1.370381 BFGS: 918 09:47:29 56.911828 1.368847 BFGS: 919 09:47:29 56.772319 1.367316 BFGS: 920 09:47:29 56.632963 1.365789 BFGS: 921 09:47:29 56.493759 1.364266 BFGS: 922 09:47:29 56.354708 1.362746 BFGS: 923 09:47:29 56.215809 1.361230 BFGS: 924 09:47:29 56.077064 1.359717 BFGS: 925 09:47:29 55.938472 1.358208 BFGS: 926 09:47:29 55.800033 1.356702 BFGS: 927 09:47:29 55.661748 1.355200 BFGS: 928 09:47:30 55.523616 1.353701 BFGS: 929 09:47:30 55.385640 1.352205 BFGS: 930 09:47:30 55.247818 1.350712 BFGS: 931 09:47:30 55.110152 1.349223 BFGS: 932 09:47:30 54.972642 1.347736 BFGS: 933 09:47:30 54.835289 1.346253 BFGS: 934 09:47:30 54.698094 1.344773 BFGS: 935 09:47:30 54.561056 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BFGS: 962 09:47:31 50.924402 1.304129 BFGS: 963 09:47:31 50.792192 1.302689 BFGS: 964 09:47:31 50.660168 1.301249 BFGS: 965 09:47:31 50.528331 1.299809 BFGS: 966 09:47:31 50.396682 1.298368 BFGS: 967 09:47:31 50.265221 1.296926 BFGS: 968 09:47:31 50.133948 1.295484 BFGS: 969 09:47:31 50.002866 1.294040 BFGS: 970 09:47:31 49.871974 1.292596 BFGS: 971 09:47:31 49.741273 1.291151 BFGS: 972 09:47:31 49.610763 1.289705 BFGS: 973 09:47:31 49.480446 1.288257 BFGS: 974 09:47:31 49.350321 1.286808 BFGS: 975 09:47:31 49.220389 1.285358 BFGS: 976 09:47:31 49.090651 1.283907 BFGS: 977 09:47:31 48.961107 1.282454 BFGS: 978 09:47:31 48.831757 1.280999 BFGS: 979 09:47:31 48.702602 1.279543 BFGS: 980 09:47:32 48.573642 1.278085 BFGS: 981 09:47:32 48.444878 1.276626 BFGS: 982 09:47:32 48.316310 1.275164 BFGS: 983 09:47:32 48.187938 1.273701 BFGS: 984 09:47:32 48.059762 1.272236 BFGS: 985 09:47:32 47.931783 1.270770 BFGS: 986 09:47:32 47.804000 1.269301 BFGS: 987 09:47:32 47.676415 1.267830 BFGS: 988 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5.473813 0.578858 BFGS: 1502 09:47:53 5.434533 0.577352 BFGS: 1503 09:47:53 5.395447 0.575843 BFGS: 1504 09:47:53 5.356554 0.574331 BFGS: 1505 09:47:53 5.317853 0.572815 BFGS: 1506 09:47:53 5.279343 0.571296 BFGS: 1507 09:47:53 5.241025 0.569774 BFGS: 1508 09:47:53 5.202897 0.568248 BFGS: 1509 09:47:53 5.164958 0.566719 BFGS: 1510 09:47:53 5.127208 0.565187 BFGS: 1511 09:47:53 5.089646 0.563652 BFGS: 1512 09:47:53 5.052272 0.562114 BFGS: 1513 09:47:53 5.015084 0.560573 BFGS: 1514 09:47:53 4.978083 0.559029 BFGS: 1515 09:47:53 4.941266 0.557482 BFGS: 1516 09:47:53 4.904634 0.555932 BFGS: 1517 09:47:53 4.868186 0.554379 BFGS: 1518 09:47:53 4.831921 0.552824 BFGS: 1519 09:47:53 4.795838 0.551265 BFGS: 1520 09:47:53 4.759937 0.549704 BFGS: 1521 09:47:53 4.724217 0.548141 BFGS: 1522 09:47:54 4.688678 0.546575 BFGS: 1523 09:47:54 4.653317 0.545006 BFGS: 1524 09:47:54 4.618136 0.543436 BFGS: 1525 09:47:54 4.583133 0.541862 BFGS: 1526 09:47:54 4.548307 0.540287 BFGS: 1527 09:47:54 4.513657 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09:47:56 2.908342 0.452602 BFGS: 1581 09:47:56 2.882032 0.450915 BFGS: 1582 09:47:56 2.855859 0.449226 BFGS: 1583 09:47:56 2.829822 0.447534 BFGS: 1584 09:47:56 2.803919 0.445840 BFGS: 1585 09:47:56 2.778152 0.444142 BFGS: 1586 09:47:56 2.752518 0.442442 BFGS: 1587 09:47:56 2.727018 0.440740 BFGS: 1588 09:47:56 2.701651 0.439035 BFGS: 1589 09:47:56 2.676416 0.437327 BFGS: 1590 09:47:56 2.651313 0.435616 BFGS: 1591 09:47:56 2.626341 0.433903 BFGS: 1592 09:47:56 2.601500 0.432187 BFGS: 1593 09:47:56 2.576789 0.430468 BFGS: 1594 09:47:56 2.552207 0.428747 BFGS: 1595 09:47:56 2.527755 0.427022 BFGS: 1596 09:47:56 2.503431 0.425295 BFGS: 1597 09:47:57 2.479235 0.423566 BFGS: 1598 09:47:57 2.455166 0.421833 BFGS: 1599 09:47:57 2.431224 0.420098 BFGS: 1600 09:47:57 2.407409 0.418359 BFGS: 1601 09:47:57 2.383719 0.416618 BFGS: 1602 09:47:57 2.360155 0.414873 BFGS: 1603 09:47:57 2.336715 0.413126 BFGS: 1604 09:47:57 2.313400 0.411376 BFGS: 1605 09:47:57 2.290210 0.409622 BFGS: 1606 09:47:57 2.267143 0.407865 BFGS: 1607 09:47:57 2.244199 0.406105 BFGS: 1608 09:47:57 2.221378 0.404342 BFGS: 1609 09:47:57 2.198680 0.402575 BFGS: 1610 09:47:57 2.176104 0.400805 BFGS: 1611 09:47:57 2.153651 0.399032 BFGS: 1612 09:47:57 2.131319 0.397255 BFGS: 1613 09:47:57 2.109109 0.395475 BFGS: 1614 09:47:57 2.087021 0.393691 BFGS: 1615 09:47:57 2.065054 0.391903 BFGS: 1616 09:47:57 2.043208 0.390112 BFGS: 1617 09:47:57 2.021483 0.388317 BFGS: 1618 09:47:57 1.999880 0.386518 BFGS: 1619 09:47:57 1.978397 0.384716 BFGS: 1620 09:47:57 1.957035 0.382910 BFGS: 1621 09:47:58 1.935794 0.381100 BFGS: 1622 09:47:58 1.914674 0.379286 BFGS: 1623 09:47:58 1.893674 0.377468 BFGS: 1624 09:47:58 1.872794 0.375646 BFGS: 1625 09:47:58 1.852035 0.373821 BFGS: 1626 09:47:58 1.831397 0.371991 BFGS: 1627 09:47:58 1.810879 0.370158 BFGS: 1628 09:47:58 1.790481 0.368320 BFGS: 1629 09:47:58 1.770203 0.366479 BFGS: 1630 09:47:58 1.750046 0.364633 BFGS: 1631 09:47:58 1.730009 0.362784 BFGS: 1632 09:47:58 1.710092 0.360930 BFGS: 1633 09:47:58 1.690294 0.359072 BFGS: 1634 09:47:58 1.670617 0.357210 BFGS: 1635 09:47:58 1.651060 0.355344 BFGS: 1636 09:47:58 1.631623 0.353474 BFGS: 1637 09:47:58 1.612306 0.351600 BFGS: 1638 09:47:58 1.593109 0.349721 BFGS: 1639 09:47:58 1.574032 0.347839 BFGS: 1640 09:47:58 1.555074 0.345952 BFGS: 1641 09:47:58 1.536237 0.344061 BFGS: 1642 09:47:58 1.517519 0.342165 BFGS: 1643 09:47:58 1.498921 0.340266 BFGS: 1644 09:47:58 1.480443 0.338362 BFGS: 1645 09:47:58 1.462084 0.336454 BFGS: 1646 09:47:58 1.443845 0.334542 BFGS: 1647 09:47:59 1.425726 0.332625 BFGS: 1648 09:47:59 1.407726 0.330704 BFGS: 1649 09:47:59 1.389846 0.328779 BFGS: 1650 09:47:59 1.372085 0.326850 BFGS: 1651 09:47:59 1.354444 0.324916 BFGS: 1652 09:47:59 1.336923 0.322978 BFGS: 1653 09:47:59 1.319521 0.321036 BFGS: 1654 09:47:59 1.302238 0.319089 BFGS: 1655 09:47:59 1.285075 0.317138 BFGS: 1656 09:47:59 1.268031 0.315183 BFGS: 1657 09:47:59 1.251107 0.313223 BFGS: 1658 09:47:59 1.234302 0.311260 BFGS: 1659 09:47:59 1.217616 0.309291 BFGS: 1660 09:47:59 1.201049 0.307319 BFGS: 1661 09:47:59 1.184602 0.305342 BFGS: 1662 09:47:59 1.168274 0.303361 BFGS: 1663 09:47:59 1.152065 0.301375 BFGS: 1664 09:47:59 1.135975 0.299386 BFGS: 1665 09:47:59 1.120005 0.297391 BFGS: 1666 09:47:59 1.104153 0.295393 BFGS: 1667 09:47:59 1.088421 0.293390 BFGS: 1668 09:47:59 1.072807 0.291383 BFGS: 1669 09:47:59 1.057313 0.289372 BFGS: 1670 09:47:59 1.041937 0.287357 BFGS: 1671 09:47:59 1.026681 0.285337 BFGS: 1672 09:48:00 1.011543 0.283313 BFGS: 1673 09:48:00 0.996524 0.281284 BFGS: 1674 09:48:00 0.981624 0.279252 BFGS: 1675 09:48:00 0.966843 0.277215 BFGS: 1676 09:48:00 0.952180 0.275174 BFGS: 1677 09:48:00 0.937636 0.273129 BFGS: 1678 09:48:00 0.923211 0.271080 BFGS: 1679 09:48:00 0.908904 0.269026 BFGS: 1680 09:48:00 0.894717 0.266969 BFGS: 1681 09:48:00 0.880647 0.264907 BFGS: 1682 09:48:00 0.866696 0.262841 BFGS: 1683 09:48:00 0.852864 0.260771 BFGS: 1684 09:48:00 0.839150 0.258698 BFGS: 1685 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0.513501 0.201343 BFGS: 1712 09:48:01 0.503086 0.199177 BFGS: 1713 09:48:01 0.492787 0.197008 BFGS: 1714 09:48:01 0.482606 0.194837 BFGS: 1715 09:48:01 0.472541 0.192665 BFGS: 1716 09:48:01 0.462592 0.190490 BFGS: 1717 09:48:01 0.452760 0.188313 BFGS: 1718 09:48:01 0.443045 0.186135 BFGS: 1719 09:48:01 0.433445 0.183956 BFGS: 1720 09:48:01 0.423962 0.181774 BFGS: 1721 09:48:01 0.414595 0.179592 BFGS: 1722 09:48:02 0.405344 0.177408 BFGS: 1723 09:48:02 0.396209 0.175223 BFGS: 1724 09:48:02 0.387190 0.173038 BFGS: 1725 09:48:02 0.378286 0.170851 BFGS: 1726 09:48:02 0.369498 0.168664 BFGS: 1727 09:48:02 0.360825 0.166476 BFGS: 1728 09:48:02 0.352267 0.164288 BFGS: 1729 09:48:02 0.343824 0.162100 BFGS: 1730 09:48:02 0.335496 0.159912 BFGS: 1731 09:48:02 0.327283 0.157724 BFGS: 1732 09:48:02 0.319185 0.155536 BFGS: 1733 09:48:02 0.311201 0.153348 BFGS: 1734 09:48:02 0.303331 0.151162 BFGS: 1735 09:48:02 0.295576 0.148976 BFGS: 1736 09:48:02 0.287934 0.146791 BFGS: 1737 09:48:02 0.280407 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0.004886 0.009207 BFGS: 1817 09:48:06 0.004414 0.008497 BFGS: 1818 09:48:06 0.003977 0.007822 BFGS: 1819 09:48:06 0.003574 0.007181 BFGS: 1820 09:48:06 0.003204 0.006575 BFGS: 1821 09:48:06 0.002865 0.006002 BFGS: 1822 09:48:06 0.002554 0.005462 BFGS: 1823 09:48:06 0.002271 0.004955 BFGS: 1824 09:48:06 0.002014 0.004480 BFGS: 1825 09:48:06 0.001781 0.004036 BFGS: 1826 09:48:06 0.001570 0.003623 BFGS: 1827 09:48:06 0.001380 0.003240 BFGS: 1828 09:48:06 0.001209 0.002886 BFGS: 1829 09:48:06 0.001057 0.002559 BFGS: 1830 09:48:06 0.000921 0.002259 BFGS: 1831 09:48:06 0.000800 0.001986 BFGS: 1832 09:48:06 0.000693 0.001737 BFGS: 1833 09:48:06 0.000599 0.001511 BFGS: 1834 09:48:06 0.000517 0.001308 BFGS: 1835 09:48:07 0.000445 0.001160 BFGS: 1836 09:48:07 0.000382 0.001076 BFGS: 1837 09:48:07 0.000327 0.000996 BFGS: 1838 09:48:07 0.000280 0.000921 BFGS: 1839 09:48:07 0.000240 0.000850 BFGS: 1840 09:48:07 0.000205 0.000782 BFGS: 1841 09:48:07 0.000175 0.000719 BFGS: 1842 09:48:07 0.000150 0.000659 BFGS: 1843 09:48:07 0.000129 0.000603 BFGS: 1844 09:48:07 0.000110 0.000550 BFGS: 1845 09:48:07 0.000095 0.000501 BFGS: 1846 09:48:07 0.000082 0.000455 BFGS: 1847 09:48:07 0.000071 0.000412 BFGS: 1848 09:48:07 0.000061 0.000373 BFGS: 1849 09:48:07 0.000053 0.000336 BFGS: 1850 09:48:07 0.000046 0.000302 BFGS: 1851 09:48:07 0.000040 0.000271 BFGS: 1852 09:48:07 0.000035 0.000242 BFGS: 1853 09:48:07 0.000031 0.000216 BFGS: 1854 09:48:07 0.000027 0.000192 BFGS: 1855 09:48:08 0.000024 0.000170 BFGS: 1856 09:48:08 0.000021 0.000150 BFGS: 1857 09:48:08 0.000018 0.000132 BFGS: 1858 09:48:08 0.000016 0.000116 BFGS: 1859 09:48:08 0.000014 0.000102 BFGS: 1860 09:48:08 0.000012 0.000089 BFGS: 1861 09:48:08 0.000010 0.000077 BFGS: 1862 09:48:08 0.000009 0.000066 BFGS: 1863 09:48:08 0.000008 0.000057 BFGS: 1864 09:48:08 0.000006 0.000049 BFGS: 1865 09:48:08 0.000006 0.000042 BFGS: 1866 09:48:08 0.000005 0.000037 BFGS: 1867 09:48:08 0.000004 0.000032 BFGS: 1868 09:48:09 0.000003 0.000029 BFGS: 1869 09:48:09 0.000003 0.000025 BFGS: 1870 09:48:09 0.000002 0.000022 BFGS: 1871 09:48:09 0.000002 0.000019 BFGS: 1872 09:48:09 0.000002 0.000017 BFGS: 1873 09:48:09 0.000001 0.000015 BFGS: 1874 09:48:09 0.000001 0.000013 BFGS: 1875 09:48:09 0.000001 0.000011 BFGS: 1876 09:48:09 0.000001 0.000010 BFGS: 1877 09:48:09 0.000001 0.000008 BFGS: 1878 09:48:09 0.000001 0.000007 BFGS: 1879 09:48:09 0.000000 0.000006 BFGS: 1880 09:48:09 0.000000 0.000005 BFGS: 1881 09:48:09 0.000000 0.000005 BFGS: 1882 09:48:09 0.000000 0.000004 BFGS: 1883 09:48:09 0.000000 0.000003 BFGS: 1884 09:48:09 0.000000 0.000003 BFGS: 1885 09:48:09 0.000000 0.000002 BFGS: 1886 09:48:09 0.000000 0.000002 BFGS: 1887 09:48:09 0.000000 0.000002 BFGS: 1888 09:48:09 0.000000 0.000001 BFGS: 1889 09:48:09 0.000000 0.000001 BFGS: 1890 09:48:09 0.000000 0.000001 BFGS: 1891 09:48:10 0.000000 0.000001 BFGS: 1892 09:48:10 0.000000 0.000001 BFGS: 1893 09:48:10 0.000000 0.000001 BFGS: 1894 09:48:10 0.000000 0.000000 BFGS: 1895 09:48:10 0.000000 0.000000 BFGS: 1896 09:48:10 0.000000 0.000000 BFGS: 1897 09:48:10 0.000000 0.000000 BFGS: 1898 09:48:10 0.000000 0.000000 BFGS: 1899 09:48:10 0.000000 0.000000 BFGS: 1900 09:48:10 0.000000 0.000000 BFGS: 1901 09:48:10 0.000000 0.000000 BFGS: 1902 09:48:10 0.000000 0.000000 BFGS: 1903 09:48:10 0.000000 0.000000 BFGS: 1904 09:48:10 0.000000 0.000000 BFGS: 1905 09:48:10 0.000000 0.000000 BFGS: 1906 09:48:10 0.000000 0.000000 BFGS: 1907 09:48:10 0.000000 0.000000 BFGS: 1908 09:48:10 0.000000 0.000000 Minimization converged after 1908 steps. Maximum force component: 4.408854765810057e-09 eV/Angstrom Maximum stress component: 4.707547124571594e-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 = [[0.38181621 0.22525994 0.79466087] [0.61818379 0.77474006 0.79466087] [0.61818379 0.22525994 0.20533913] [0.38181621 0.77474006 0.20533913] [0.86818379 0.02474006 0.45533913] [0.63181621 0.47525994 0.45533913] [0.63181621 0.02474006 0.04466087] [0.86818379 0.47525994 0.04466087] [0.38181621 0.72525994 0.29466087] [0.61818379 0.27474006 0.29466087] [0.61818379 0.72525994 0.70533913] [0.38181621 0.27474006 0.70533913] [0.86818379 0.52474006 0.95533913] [0.63181621 0.97525994 0.95533913] [0.63181621 0.52474006 0.54466087] [0.86818379 0.97525994 0.54466087] [0.88181621 0.22525994 0.29466087] [0.11818379 0.77474006 0.29466087] [0.11818379 0.22525994 0.70533913] [0.88181621 0.77474006 0.70533913] [0.36818379 0.02474006 0.95533913] [0.13181621 0.47525994 0.95533913] [0.13181621 0.02474006 0.54466087] [0.36818379 0.47525994 0.54466087] [0.88181621 0.72525994 0.79466087] [0.11818379 0.27474006 0.79466087] [0.11818379 0.72525994 0.20533913] [0.88181621 0.27474006 0.20533913] [0.36818379 0.52474006 0.45533913] [0.13181621 0.97525994 0.45533913] [0.13181621 0.52474006 0.04466087] [0.36818379 0.97525994 0.04466087] [0.46015747 0.74185602 0.95372153] [0.53984253 0.25814398 0.95372153] [0.53984253 0.74185602 0.04627847] [0.46015747 0.25814398 0.04627847] [0.78984253 0.50814398 0.29627847] [0.71015747 0.99185602 0.29627847] [0.71015747 0.50814398 0.20372153] [0.78984253 0.99185602 0.20372153] [0.46015747 0.24185602 0.45372153] [0.53984253 0.75814398 0.45372153] [0.53984253 0.24185602 0.54627847] [0.46015747 0.75814398 0.54627847] [0.78984253 0.00814398 0.79627847] [0.71015747 0.49185602 0.79627847] [0.71015747 0.00814398 0.70372153] [0.78984253 0.49185602 0.70372153] [0.96015747 0.74185602 0.45372153] [0.03984253 0.25814398 0.45372153] [0.03984253 0.74185602 0.54627847] [0.96015747 0.25814398 0.54627847] [0.28984253 0.50814398 0.79627847] [0.21015747 0.99185602 0.79627847] [0.21015747 0.50814398 0.70372153] [0.28984253 0.99185602 0.70372153] [0.96015747 0.24185602 0.95372153] [0.03984253 0.75814398 0.95372153] [0.03984253 0.24185602 0.04627847] [0.96015747 0.75814398 0.04627847] [0.28984253 0.00814398 0.29627847] [0.21015747 0.49185602 0.29627847] [0.21015747 0.00814398 0.20372153] [0.28984253 0.49185602 0.20372153] [0.83773292 0.35639319 0.86433858] [0.16226708 0.64360681 0.86433858] [0.16226708 0.35639319 0.13566142] [0.83773292 0.64360681 0.13566142] [0.41226708 0.89360681 0.38566142] [0.08773292 0.60639319 0.38566142] [0.08773292 0.89360681 0.11433858] [0.41226708 0.60639319 0.11433858] [0.83773292 0.85639319 0.36433858] [0.16226708 0.14360681 0.36433858] [0.16226708 0.85639319 0.63566142] [0.83773292 0.14360681 0.63566142] [0.41226708 0.39360681 0.88566142] [0.08773292 0.10639319 0.88566142] [0.08773292 0.39360681 0.61433858] [0.41226708 0.10639319 0.61433858] [0.33773292 0.35639319 0.36433858] [0.66226708 0.64360681 0.36433858] [0.66226708 0.35639319 0.63566142] [0.33773292 0.64360681 0.63566142] [0.91226708 0.89360681 0.88566142] [0.58773292 0.60639319 0.88566142] [0.58773292 0.89360681 0.61433858] [0.91226708 0.60639319 0.61433858] [0.33773292 0.85639319 0.86433858] [0.66226708 0.14360681 0.86433858] [0.66226708 0.85639319 0.13566142] [0.33773292 0.14360681 0.13566142] [0.91226708 0.39360681 0.38566142] [0.58773292 0.10639319 0.38566142] [0.58773292 0.39360681 0.11433858] [0.91226708 0.10639319 0.11433858] [0.79177257 0.10428174 0.07199301] [0.20822743 0.89571826 0.07199301] [0.20822743 0.10428174 0.92800699] [0.79177257 0.89571826 0.92800699] [0.45822743 0.14571826 0.17800699] [0.04177257 0.35428174 0.17800699] [0.04177257 0.14571826 0.32199301] [0.45822743 0.35428174 0.32199301] [0.79177257 0.60428174 0.57199301] [0.20822743 0.39571826 0.57199301] [0.20822743 0.60428174 0.42800699] [0.79177257 0.39571826 0.42800699] [0.45822743 0.64571826 0.67800699] [0.04177257 0.85428174 0.67800699] [0.04177257 0.64571826 0.82199301] [0.45822743 0.85428174 0.82199301] [0.29177257 0.10428174 0.57199301] [0.70822743 0.89571826 0.57199301] [0.70822743 0.10428174 0.42800699] [0.29177257 0.89571826 0.42800699] [0.95822743 0.14571826 0.67800699] [0.54177257 0.35428174 0.67800699] [0.54177257 0.14571826 0.82199301] [0.95822743 0.35428174 0.82199301] [0.29177257 0.60428174 0.07199301] [0.70822743 0.39571826 0.07199301] [0.70822743 0.60428174 0.92800699] [0.29177257 0.39571826 0.92800699] [0.95822743 0.64571826 0.17800699] [0.54177257 0.85428174 0.17800699] [0.54177257 0.64571826 0.32199301] [0.95822743 0.85428174 0.32199301]] cellpar = Cell([51.532566900516045, 4.545312979002625, 50.366236418488256]) forces = [[-4.37953595e-09 1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 1.53368266e-09] [-4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 -1.53368266e-09] [-4.37953595e-09 1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 1.53368266e-09] [-4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 -1.53368266e-09] [-4.37953595e-09 1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 1.53368266e-09] [-4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 -1.53368266e-09] [-4.37953595e-09 1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 1.53368266e-09] [ 4.37953595e-09 -1.88040544e-09 1.53368266e-09] [-4.37953595e-09 1.88040544e-09 1.53368266e-09] [-4.37953595e-09 -1.88040544e-09 -1.53368266e-09] [ 4.37953595e-09 1.88040544e-09 -1.53368266e-09] [ 1.23442186e-20 7.91748805e-21 1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 1.71461104e-20] [ 1.23442186e-20 7.91748805e-21 1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 1.71461104e-20] [ 1.23442186e-20 7.91748805e-21 1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 1.71461104e-20] [ 1.23442186e-20 7.91748805e-21 1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [-1.23442186e-20 -7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 7.91748805e-21 -1.71461104e-20] [ 1.23442186e-20 -7.91748805e-21 1.71461104e-20] [-1.23442186e-20 7.91748805e-21 1.71461104e-20] [ 2.54214515e-11 2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 -3.35562754e-11] [ 2.54214515e-11 2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 -3.35562754e-11] [ 2.54214515e-11 2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 -3.35562754e-11] [ 2.54214515e-11 2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 3.35562754e-11] [-2.54214515e-11 -2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 2.31349345e-11 3.35562754e-11] [ 2.54214515e-11 -2.31349345e-11 -3.35562754e-11] [-2.54214515e-11 2.31349345e-11 -3.35562754e-11] [-4.40885477e-09 -1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 -1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 1.49213663e-09] [-4.40885477e-09 -1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 -1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 1.49213663e-09] [-4.40885477e-09 -1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 -1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 1.49213663e-09] [-4.40885477e-09 -1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 -1.49213663e-09] [ 4.40885477e-09 1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 -1.85247951e-09 -1.49213663e-09] [-4.40885477e-09 1.85247951e-09 1.49213663e-09] [ 4.40885477e-09 -1.85247951e-09 1.49213663e-09]] stress = [-4.70754712e-11 -8.75515773e-12 -6.17861593e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.1810796194407227e-12 =============================================== ==== 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 09:48:16 423.877888 5.547996 BFGS: 1 09:48:17 412.754714 5.409457 BFGS: 2 09:48:17 403.119841 5.288031 BFGS: 3 09:48:17 394.666638 5.180347 BFGS: 4 09:48:17 387.193240 5.084325 BFGS: 5 09:48:17 380.546186 4.998370 BFGS: 6 09:48:17 374.602547 4.921156 BFGS: 7 09:48:17 369.264000 4.851587 BFGS: 8 09:48:17 364.505509 4.789455 BFGS: 9 09:48:17 360.236017 4.733646 BFGS: 10 09:48:17 356.382190 4.722717 BFGS: 11 09:48:17 352.884262 4.712372 BFGS: 12 09:48:17 349.693017 4.702000 BFGS: 13 09:48:17 346.767560 4.691583 BFGS: 14 09:48:17 344.073639 4.681103 BFGS: 15 09:48:17 341.582363 4.670546 BFGS: 16 09:48:17 339.269205 4.659902 BFGS: 17 09:48:17 337.113224 4.649163 BFGS: 18 09:48:17 335.096448 4.638323 BFGS: 19 09:48:17 333.203378 4.627379 BFGS: 20 09:48:17 331.420588 4.616329 BFGS: 21 09:48:17 329.736399 4.605173 BFGS: 22 09:48:17 328.140615 4.593913 BFGS: 23 09:48:17 326.624301 4.582553 BFGS: 24 09:48:17 325.179602 4.571096 BFGS: 25 09:48:17 323.799590 4.559550 BFGS: 26 09:48:17 322.478138 4.547920 BFGS: 27 09:48:18 321.209811 4.536214 BFGS: 28 09:48:18 319.989773 4.524441 BFGS: 29 09:48:18 318.813718 4.512610 BFGS: 30 09:48:18 317.677795 4.500731 BFGS: 31 09:48:18 316.578557 4.488812 BFGS: 32 09:48:18 315.512913 4.476865 BFGS: 33 09:48:18 314.478081 4.464899 BFGS: 34 09:48:18 313.471560 4.452925 BFGS: 35 09:48:18 312.491090 4.440951 BFGS: 36 09:48:18 311.534633 4.428989 BFGS: 37 09:48:18 310.600343 4.417047 BFGS: 38 09:48:18 309.686546 4.405135 BFGS: 39 09:48:18 308.791725 4.393262 BFGS: 40 09:48:18 307.914500 4.381436 BFGS: 41 09:48:18 307.053615 4.369665 BFGS: 42 09:48:18 306.207927 4.357957 BFGS: 43 09:48:18 305.376392 4.346318 BFGS: 44 09:48:18 304.558055 4.334757 BFGS: 45 09:48:18 303.752044 4.323277 BFGS: 46 09:48:18 302.957558 4.311886 BFGS: 47 09:48:18 302.173866 4.300587 BFGS: 48 09:48:18 301.400292 4.289385 BFGS: 49 09:48:18 300.636217 4.278284 BFGS: 50 09:48:18 299.881071 4.267284 BFGS: 51 09:48:18 299.134327 4.256387 BFGS: 52 09:48:19 298.395501 4.245592 BFGS: 53 09:48:19 297.664145 4.234899 BFGS: 54 09:48:19 296.939844 4.224304 BFGS: 55 09:48:19 296.222215 4.213801 BFGS: 56 09:48:19 295.510904 4.203385 BFGS: 57 09:48:19 294.805582 4.193045 BFGS: 58 09:48:19 294.105948 4.182773 BFGS: 59 09:48:19 293.411720 4.172557 BFGS: 60 09:48:19 292.722639 4.162385 BFGS: 61 09:48:19 292.038465 4.152244 BFGS: 62 09:48:19 291.358975 4.142124 BFGS: 63 09:48:19 290.683965 4.132016 BFGS: 64 09:48:19 290.013243 4.121912 BFGS: 65 09:48:19 289.346632 4.111810 BFGS: 66 09:48:19 288.683965 4.101706 BFGS: 67 09:48:19 288.025086 4.091604 BFGS: 68 09:48:19 287.369849 4.081505 BFGS: 69 09:48:19 286.718117 4.071413 BFGS: 70 09:48:19 286.069759 4.061331 BFGS: 71 09:48:19 285.424652 4.051265 BFGS: 72 09:48:19 284.782682 4.041219 BFGS: 73 09:48:19 284.143737 4.031198 BFGS: 74 09:48:19 283.507715 4.021208 BFGS: 75 09:48:19 282.874517 4.011254 BFGS: 76 09:48:19 282.244051 4.001343 BFGS: 77 09:48:19 281.616227 3.991481 BFGS: 78 09:48:20 280.990961 3.981675 BFGS: 79 09:48:20 280.368175 3.971932 BFGS: 80 09:48:20 279.747792 3.962259 BFGS: 81 09:48:20 279.129740 3.952664 BFGS: 82 09:48:20 278.513950 3.943154 BFGS: 83 09:48:20 277.900356 3.933738 BFGS: 84 09:48:20 277.288897 3.924424 BFGS: 85 09:48:20 276.679513 3.915221 BFGS: 86 09:48:20 276.072147 3.906138 BFGS: 87 09:48:20 275.466746 3.897182 BFGS: 88 09:48:20 274.863257 3.888361 BFGS: 89 09:48:20 274.261632 3.879682 BFGS: 90 09:48:20 273.661825 3.871151 BFGS: 91 09:48:20 273.063789 3.862771 BFGS: 92 09:48:20 272.467484 3.854546 BFGS: 93 09:48:20 271.872867 3.846474 BFGS: 94 09:48:20 271.279900 3.838553 BFGS: 95 09:48:20 270.688547 3.830775 BFGS: 96 09:48:20 270.098773 3.823131 BFGS: 97 09:48:20 269.510546 3.815606 BFGS: 98 09:48:20 268.923834 3.808183 BFGS: 99 09:48:20 268.338612 3.800844 BFGS: 100 09:48:21 267.754852 3.793570 BFGS: 101 09:48:21 267.172533 3.786342 BFGS: 102 09:48:21 266.591633 3.779149 BFGS: 103 09:48:21 266.012132 3.771980 BFGS: 104 09:48:21 265.434012 3.764830 BFGS: 105 09:48:21 264.857256 3.757697 BFGS: 106 09:48:21 264.281849 3.750579 BFGS: 107 09:48:21 263.707773 3.743476 BFGS: 108 09:48:21 263.135016 3.736387 BFGS: 109 09:48:21 262.563562 3.729311 BFGS: 110 09:48:21 261.993399 3.722246 BFGS: 111 09:48:21 261.424515 3.715191 BFGS: 112 09:48:21 260.856896 3.708146 BFGS: 113 09:48:21 260.290532 3.701109 BFGS: 114 09:48:21 259.725411 3.694080 BFGS: 115 09:48:21 259.161631 3.687058 BFGS: 116 09:48:21 258.599323 3.680045 BFGS: 117 09:48:21 258.038474 3.673039 BFGS: 118 09:48:21 257.479068 3.666039 BFGS: 119 09:48:21 256.921092 3.659045 BFGS: 120 09:48:21 256.364534 3.652055 BFGS: 121 09:48:21 255.809381 3.645069 BFGS: 122 09:48:22 255.255621 3.638085 BFGS: 123 09:48:22 254.703243 3.631102 BFGS: 124 09:48:22 254.152236 3.624121 BFGS: 125 09:48:22 253.602591 3.617139 BFGS: 126 09:48:22 253.054297 3.610156 BFGS: 127 09:48:22 252.507346 3.603172 BFGS: 128 09:48:22 251.961729 3.596185 BFGS: 129 09:48:22 251.417438 3.589195 BFGS: 130 09:48:22 250.874465 3.582200 BFGS: 131 09:48:22 250.332803 3.575521 BFGS: 132 09:48:22 249.792446 3.570231 BFGS: 133 09:48:22 249.253387 3.564915 BFGS: 134 09:48:22 248.715620 3.559574 BFGS: 135 09:48:22 248.179140 3.554207 BFGS: 136 09:48:22 247.643942 3.548814 BFGS: 137 09:48:22 247.110020 3.543395 BFGS: 138 09:48:22 246.577371 3.537950 BFGS: 139 09:48:22 246.045990 3.532480 BFGS: 140 09:48:22 245.515873 3.526983 BFGS: 141 09:48:22 244.987017 3.521461 BFGS: 142 09:48:22 244.459419 3.515914 BFGS: 143 09:48:23 243.933075 3.510341 BFGS: 144 09:48:23 243.407983 3.504742 BFGS: 145 09:48:23 242.884141 3.499119 BFGS: 146 09:48:23 242.361544 3.493470 BFGS: 147 09:48:23 241.840193 3.487796 BFGS: 148 09:48:23 241.320083 3.482098 BFGS: 149 09:48:23 240.801214 3.476376 BFGS: 150 09:48:23 240.283583 3.470629 BFGS: 151 09:48:23 239.767189 3.464858 BFGS: 152 09:48:23 239.252029 3.459064 BFGS: 153 09:48:23 238.738102 3.453246 BFGS: 154 09:48:23 238.225407 3.447405 BFGS: 155 09:48:23 237.713941 3.441542 BFGS: 156 09:48:23 237.203702 3.435656 BFGS: 157 09:48:23 236.694690 3.429748 BFGS: 158 09:48:23 236.186901 3.423818 BFGS: 159 09:48:23 235.680334 3.417867 BFGS: 160 09:48:24 235.174987 3.411896 BFGS: 161 09:48:24 234.670858 3.405904 BFGS: 162 09:48:24 234.167943 3.399892 BFGS: 163 09:48:24 233.666242 3.393860 BFGS: 164 09:48:24 233.165751 3.387809 BFGS: 165 09:48:24 232.666466 3.381740 BFGS: 166 09:48:24 232.168386 3.375653 BFGS: 167 09:48:24 231.671507 3.369548 BFGS: 168 09:48:24 231.175825 3.363425 BFGS: 169 09:48:24 230.681336 3.357287 BFGS: 170 09:48:24 230.188037 3.351132 BFGS: 171 09:48:24 229.695924 3.344962 BFGS: 172 09:48:24 229.204992 3.338777 BFGS: 173 09:48:24 228.715236 3.332577 BFGS: 174 09:48:24 228.226652 3.326364 BFGS: 175 09:48:24 227.739233 3.320137 BFGS: 176 09:48:24 227.252976 3.313898 BFGS: 177 09:48:24 226.767874 3.307647 BFGS: 178 09:48:24 226.283921 3.301384 BFGS: 179 09:48:24 225.801112 3.295111 BFGS: 180 09:48:24 225.319439 3.288827 BFGS: 181 09:48:24 224.838897 3.282533 BFGS: 182 09:48:24 224.359478 3.276231 BFGS: 183 09:48:24 223.881176 3.269920 BFGS: 184 09:48:25 223.403982 3.263602 BFGS: 185 09:48:25 222.927891 3.257276 BFGS: 186 09:48:25 222.452894 3.250944 BFGS: 187 09:48:25 221.978984 3.244606 BFGS: 188 09:48:25 221.506153 3.238263 BFGS: 189 09:48:25 221.034392 3.231915 BFGS: 190 09:48:25 220.563694 3.225563 BFGS: 191 09:48:25 220.094050 3.219208 BFGS: 192 09:48:25 219.625452 3.212850 BFGS: 193 09:48:25 219.157892 3.206491 BFGS: 194 09:48:25 218.691361 3.200130 BFGS: 195 09:48:25 218.225850 3.193769 BFGS: 196 09:48:25 217.761352 3.187408 BFGS: 197 09:48:25 217.297856 3.181049 BFGS: 198 09:48:25 216.835357 3.174691 BFGS: 199 09:48:25 216.373844 3.168336 BFGS: 200 09:48:25 215.913309 3.161985 BFGS: 201 09:48:25 215.453746 3.155638 BFGS: 202 09:48:25 214.995144 3.149296 BFGS: 203 09:48:25 214.537497 3.142961 BFGS: 204 09:48:25 214.080797 3.136633 BFGS: 205 09:48:25 213.625037 3.130313 BFGS: 206 09:48:25 213.170207 3.124002 BFGS: 207 09:48:25 212.716302 3.117701 BFGS: 208 09:48:26 212.263314 3.111410 BFGS: 209 09:48:26 211.811236 3.105131 BFGS: 210 09:48:26 211.360059 3.098865 BFGS: 211 09:48:26 210.909778 3.092613 BFGS: 212 09:48:26 210.460385 3.086375 BFGS: 213 09:48:26 210.011872 3.080152 BFGS: 214 09:48:26 209.564232 3.073946 BFGS: 215 09:48:26 209.117458 3.067758 BFGS: 216 09:48:26 208.671541 3.061587 BFGS: 217 09:48:26 208.226475 3.055436 BFGS: 218 09:48:26 207.782250 3.049306 BFGS: 219 09:48:26 207.338859 3.043197 BFGS: 220 09:48:26 206.896292 3.037110 BFGS: 221 09:48:26 206.454541 3.031047 BFGS: 222 09:48:26 206.013595 3.025009 BFGS: 223 09:48:26 205.573446 3.018997 BFGS: 224 09:48:26 205.134082 3.013011 BFGS: 225 09:48:26 204.695493 3.007054 BFGS: 226 09:48:26 204.257667 3.001125 BFGS: 227 09:48:26 203.820592 2.995226 BFGS: 228 09:48:26 203.384256 2.989358 BFGS: 229 09:48:26 202.948645 2.983522 BFGS: 230 09:48:26 202.513746 2.977718 BFGS: 231 09:48:27 202.079545 2.971945 BFGS: 232 09:48:27 201.646027 2.966204 BFGS: 233 09:48:27 201.213179 2.960495 BFGS: 234 09:48:27 200.780985 2.954814 BFGS: 235 09:48:27 200.349431 2.949162 BFGS: 236 09:48:27 199.918505 2.943534 BFGS: 237 09:48:27 199.488193 2.937928 BFGS: 238 09:48:27 199.058486 2.932339 BFGS: 239 09:48:27 198.629373 2.926763 BFGS: 240 09:48:27 198.200849 2.921195 BFGS: 241 09:48:27 197.772908 2.915634 BFGS: 242 09:48:27 197.345547 2.910074 BFGS: 243 09:48:27 196.918766 2.904515 BFGS: 244 09:48:27 196.492563 2.898955 BFGS: 245 09:48:27 196.066939 2.893394 BFGS: 246 09:48:27 195.641893 2.887833 BFGS: 247 09:48:27 195.217428 2.882271 BFGS: 248 09:48:27 194.793543 2.876707 BFGS: 249 09:48:27 194.370240 2.871143 BFGS: 250 09:48:27 193.947521 2.865578 BFGS: 251 09:48:27 193.525386 2.860012 BFGS: 252 09:48:27 193.103838 2.854446 BFGS: 253 09:48:27 192.682879 2.848879 BFGS: 254 09:48:27 192.262510 2.843312 BFGS: 255 09:48:28 191.842735 2.837746 BFGS: 256 09:48:28 191.423556 2.832180 BFGS: 257 09:48:28 191.004975 2.826616 BFGS: 258 09:48:28 190.586996 2.821052 BFGS: 259 09:48:28 190.169622 2.815491 BFGS: 260 09:48:28 189.752856 2.809933 BFGS: 261 09:48:28 189.336702 2.804377 BFGS: 262 09:48:28 188.921163 2.798826 BFGS: 263 09:48:28 188.506244 2.793279 BFGS: 264 09:48:28 188.091947 2.787738 BFGS: 265 09:48:28 187.678278 2.782204 BFGS: 266 09:48:28 187.265240 2.776677 BFGS: 267 09:48:28 186.852839 2.771159 BFGS: 268 09:48:28 186.441078 2.765651 BFGS: 269 09:48:28 186.029963 2.760153 BFGS: 270 09:48:28 185.619497 2.754668 BFGS: 271 09:48:28 185.209686 2.749198 BFGS: 272 09:48:28 184.800535 2.743743 BFGS: 273 09:48:28 184.392049 2.738305 BFGS: 274 09:48:28 183.984233 2.732886 BFGS: 275 09:48:28 183.577091 2.727488 BFGS: 276 09:48:28 183.170629 2.722114 BFGS: 277 09:48:28 182.764852 2.716765 BFGS: 278 09:48:28 182.359764 2.711444 BFGS: 279 09:48:29 181.955371 2.706153 BFGS: 280 09:48:29 181.551677 2.700895 BFGS: 281 09:48:29 181.148686 2.695673 BFGS: 282 09:48:29 180.746403 2.690489 BFGS: 283 09:48:29 180.344832 2.685347 BFGS: 284 09:48:29 179.943977 2.680250 BFGS: 285 09:48:29 179.543841 2.675200 BFGS: 286 09:48:29 179.144427 2.670202 BFGS: 287 09:48:29 178.745738 2.665259 BFGS: 288 09:48:29 178.347777 2.660372 BFGS: 289 09:48:29 177.950544 2.655547 BFGS: 290 09:48:29 177.554041 2.650785 BFGS: 291 09:48:29 177.158268 2.646088 BFGS: 292 09:48:29 176.763226 2.641460 BFGS: 293 09:48:29 176.368914 2.636900 BFGS: 294 09:48:29 175.975329 2.632411 BFGS: 295 09:48:29 175.582471 2.627991 BFGS: 296 09:48:29 175.190336 2.623638 BFGS: 297 09:48:29 174.798921 2.619350 BFGS: 298 09:48:29 174.408222 2.615123 BFGS: 299 09:48:29 174.018235 2.610950 BFGS: 300 09:48:29 173.628956 2.606826 BFGS: 301 09:48:29 173.240379 2.602741 BFGS: 302 09:48:30 172.852500 2.598687 BFGS: 303 09:48:30 172.465315 2.594657 BFGS: 304 09:48:30 172.078819 2.590642 BFGS: 305 09:48:30 171.693007 2.586636 BFGS: 306 09:48:30 171.307874 2.582636 BFGS: 307 09:48:30 170.923415 2.578639 BFGS: 308 09:48:30 170.539626 2.574642 BFGS: 309 09:48:30 170.156499 2.570645 BFGS: 310 09:48:30 169.774030 2.566647 BFGS: 311 09:48:30 169.392211 2.562647 BFGS: 312 09:48:30 169.011035 2.558644 BFGS: 313 09:48:30 168.630494 2.554638 BFGS: 314 09:48:30 168.250579 2.550627 BFGS: 315 09:48:30 167.871281 2.546612 BFGS: 316 09:48:30 167.492590 2.542592 BFGS: 317 09:48:30 167.114494 2.538566 BFGS: 318 09:48:30 166.736982 2.534534 BFGS: 319 09:48:30 166.360041 2.530495 BFGS: 320 09:48:30 165.983658 2.526449 BFGS: 321 09:48:30 165.607817 2.522397 BFGS: 322 09:48:30 165.232504 2.518336 BFGS: 323 09:48:30 164.857701 2.514268 BFGS: 324 09:48:30 164.483392 2.510192 BFGS: 325 09:48:31 164.109560 2.506107 BFGS: 326 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09:48:48 56.295095 1.250347 BFGS: 741 09:48:48 56.106351 1.248499 BFGS: 742 09:48:48 55.917826 1.246651 BFGS: 743 09:48:48 55.729521 1.244800 BFGS: 744 09:48:48 55.541435 1.242948 BFGS: 745 09:48:48 55.353572 1.241095 BFGS: 746 09:48:48 55.165931 1.239239 BFGS: 747 09:48:48 54.978514 1.237382 BFGS: 748 09:48:48 54.791323 1.235522 BFGS: 749 09:48:48 54.604359 1.233660 BFGS: 750 09:48:48 54.417622 1.231796 BFGS: 751 09:48:48 54.231115 1.229930 BFGS: 752 09:48:48 54.044838 1.228061 BFGS: 753 09:48:48 53.858793 1.226189 BFGS: 754 09:48:49 53.672982 1.224315 BFGS: 755 09:48:49 53.487405 1.222437 BFGS: 756 09:48:49 53.302064 1.220557 BFGS: 757 09:48:49 53.116960 1.218674 BFGS: 758 09:48:49 52.932095 1.216787 BFGS: 759 09:48:49 52.747470 1.214897 BFGS: 760 09:48:49 52.563087 1.213003 BFGS: 761 09:48:49 52.378946 1.211106 BFGS: 762 09:48:49 52.195050 1.209205 BFGS: 763 09:48:49 52.011399 1.207300 BFGS: 764 09:48:49 51.827996 1.205391 BFGS: 765 09:48:49 51.644841 1.203478 BFGS: 766 09:48:49 51.461936 1.201561 BFGS: 767 09:48:49 51.279283 1.199640 BFGS: 768 09:48:49 51.096882 1.197713 BFGS: 769 09:48:49 50.914737 1.195782 BFGS: 770 09:48:49 50.732847 1.193847 BFGS: 771 09:48:49 50.551214 1.191906 BFGS: 772 09:48:49 50.369841 1.189960 BFGS: 773 09:48:49 50.188727 1.188009 BFGS: 774 09:48:49 50.007876 1.186053 BFGS: 775 09:48:49 49.827288 1.184091 BFGS: 776 09:48:49 49.646966 1.182123 BFGS: 777 09:48:49 49.466909 1.180149 BFGS: 778 09:48:49 49.287120 1.178170 BFGS: 779 09:48:50 49.107601 1.176184 BFGS: 780 09:48:50 48.928353 1.174192 BFGS: 781 09:48:50 48.749377 1.172194 BFGS: 782 09:48:50 48.570676 1.170189 BFGS: 783 09:48:50 48.392249 1.168177 BFGS: 784 09:48:50 48.214100 1.166158 BFGS: 785 09:48:50 48.036229 1.164132 BFGS: 786 09:48:50 47.858638 1.162099 BFGS: 787 09:48:50 47.681328 1.160059 BFGS: 788 09:48:50 47.504301 1.158011 BFGS: 789 09:48:50 47.327559 1.155955 BFGS: 790 09:48:50 47.151102 1.153892 BFGS: 791 09:48:50 46.974933 1.151820 BFGS: 792 09:48:50 46.799052 1.149740 BFGS: 793 09:48:50 46.623462 1.147652 BFGS: 794 09:48:50 46.448163 1.145555 BFGS: 795 09:48:50 46.273158 1.143450 BFGS: 796 09:48:50 46.098448 1.141336 BFGS: 797 09:48:50 45.924033 1.139212 BFGS: 798 09:48:50 45.749917 1.137080 BFGS: 799 09:48:50 45.576100 1.134939 BFGS: 800 09:48:50 45.402584 1.132788 BFGS: 801 09:48:50 45.229370 1.130627 BFGS: 802 09:48:50 45.056461 1.128458 BFGS: 803 09:48:51 44.883857 1.126278 BFGS: 804 09:48:51 44.711561 1.124088 BFGS: 805 09:48:51 44.539574 1.121889 BFGS: 806 09:48:51 44.367899 1.119679 BFGS: 807 09:48:51 44.196536 1.117460 BFGS: 808 09:48:51 44.025488 1.115230 BFGS: 809 09:48:51 43.854756 1.112990 BFGS: 810 09:48:51 43.684344 1.110740 BFGS: 811 09:48:51 43.514251 1.108479 BFGS: 812 09:48:51 43.344481 1.106208 BFGS: 813 09:48:51 43.175035 1.103926 BFGS: 814 09:48:51 43.005916 1.101634 BFGS: 815 09:48:51 42.837125 1.099331 BFGS: 816 09:48:51 42.668664 1.097018 BFGS: 817 09:48:51 42.500535 1.094693 BFGS: 818 09:48:51 42.332741 1.092359 BFGS: 819 09:48:51 42.165284 1.090013 BFGS: 820 09:48:51 41.998164 1.087656 BFGS: 821 09:48:51 41.831386 1.085289 BFGS: 822 09:48:51 41.664949 1.082911 BFGS: 823 09:48:51 41.498858 1.080522 BFGS: 824 09:48:51 41.333112 1.078122 BFGS: 825 09:48:51 41.167715 1.075711 BFGS: 826 09:48:52 41.002669 1.073289 BFGS: 827 09:48:52 40.837974 1.070857 BFGS: 828 09:48:52 40.673635 1.068413 BFGS: 829 09:48:52 40.509651 1.065959 BFGS: 830 09:48:52 40.346026 1.063493 BFGS: 831 09:48:52 40.182760 1.061017 BFGS: 832 09:48:52 40.019856 1.058531 BFGS: 833 09:48:52 39.857317 1.056033 BFGS: 834 09:48:52 39.695142 1.053525 BFGS: 835 09:48:52 39.533335 1.051006 BFGS: 836 09:48:52 39.371897 1.048477 BFGS: 837 09:48:52 39.210830 1.045937 BFGS: 838 09:48:52 39.050136 1.043387 BFGS: 839 09:48:52 38.889816 1.040826 BFGS: 840 09:48:52 38.729872 1.038256 BFGS: 841 09:48:52 38.570306 1.035675 BFGS: 842 09:48:52 38.411120 1.033084 BFGS: 843 09:48:52 38.252315 1.030484 BFGS: 844 09:48:52 38.093893 1.027873 BFGS: 845 09:48:52 37.935855 1.025254 BFGS: 846 09:48:52 37.778204 1.022624 BFGS: 847 09:48:52 37.620941 1.019986 BFGS: 848 09:48:52 37.464068 1.017338 BFGS: 849 09:48:52 37.307586 1.014681 BFGS: 850 09:48:52 37.151497 1.012016 BFGS: 851 09:48:53 36.995803 1.009342 BFGS: 852 09:48:53 36.840505 1.006659 BFGS: 853 09:48:53 36.685605 1.003969 BFGS: 854 09:48:53 36.531104 1.001270 BFGS: 855 09:48:53 36.377003 0.998564 BFGS: 856 09:48:53 36.223304 0.995851 BFGS: 857 09:48:53 36.070008 0.993130 BFGS: 858 09:48:53 35.917116 0.990402 BFGS: 859 09:48:53 35.764630 0.987668 BFGS: 860 09:48:53 35.612549 0.984928 BFGS: 861 09:48:53 35.460875 0.982182 BFGS: 862 09:48:53 35.309608 0.979430 BFGS: 863 09:48:53 35.158750 0.976673 BFGS: 864 09:48:53 35.008300 0.973911 BFGS: 865 09:48:53 34.858258 0.971144 BFGS: 866 09:48:53 34.708625 0.968374 BFGS: 867 09:48:53 34.559401 0.965599 BFGS: 868 09:48:53 34.410586 0.962822 BFGS: 869 09:48:53 34.262179 0.960041 BFGS: 870 09:48:53 34.114179 0.957258 BFGS: 871 09:48:53 33.966587 0.954473 BFGS: 872 09:48:53 33.819401 0.951686 BFGS: 873 09:48:53 33.672621 0.948898 BFGS: 874 09:48:53 33.526244 0.946109 BFGS: 875 09:48:54 33.380271 0.943319 BFGS: 876 09:48:54 33.234700 0.940530 BFGS: 877 09:48:54 33.089528 0.937741 BFGS: 878 09:48:54 32.944755 0.934953 BFGS: 879 09:48:54 32.800377 0.932167 BFGS: 880 09:48:54 32.656395 0.929383 BFGS: 881 09:48:54 32.512804 0.926601 BFGS: 882 09:48:54 32.369603 0.923822 BFGS: 883 09:48:54 32.226790 0.921046 BFGS: 884 09:48:54 32.084362 0.918273 BFGS: 885 09:48:54 31.942316 0.915505 BFGS: 886 09:48:54 31.800652 0.913866 BFGS: 887 09:48:54 31.659365 0.912392 BFGS: 888 09:48:54 31.518454 0.910923 BFGS: 889 09:48:54 31.377916 0.909456 BFGS: 890 09:48:54 31.237749 0.907990 BFGS: 891 09:48:54 31.097951 0.906525 BFGS: 892 09:48:54 30.958520 0.905060 BFGS: 893 09:48:54 30.819454 0.903593 BFGS: 894 09:48:54 30.680750 0.902124 BFGS: 895 09:48:54 30.542407 0.900653 BFGS: 896 09:48:54 30.404423 0.899180 BFGS: 897 09:48:54 30.266795 0.897704 BFGS: 898 09:48:54 30.129521 0.896226 BFGS: 899 09:48:55 29.992599 0.894745 BFGS: 900 09:48:55 29.856028 0.893262 BFGS: 901 09:48:55 29.719804 0.891777 BFGS: 902 09:48:55 29.583927 0.890289 BFGS: 903 09:48:55 29.448392 0.888798 BFGS: 904 09:48:55 29.313200 0.887306 BFGS: 905 09:48:55 29.178346 0.885811 BFGS: 906 09:48:55 29.043828 0.884314 BFGS: 907 09:48:55 28.909646 0.882815 BFGS: 908 09:48:55 28.775795 0.881314 BFGS: 909 09:48:55 28.642274 0.879812 BFGS: 910 09:48:55 28.509081 0.878307 BFGS: 911 09:48:55 28.376213 0.876801 BFGS: 912 09:48:55 28.243667 0.875293 BFGS: 913 09:48:55 28.111442 0.873784 BFGS: 914 09:48:55 27.979536 0.872274 BFGS: 915 09:48:55 27.847945 0.870762 BFGS: 916 09:48:55 27.716668 0.869249 BFGS: 917 09:48:55 27.585702 0.867735 BFGS: 918 09:48:55 27.455045 0.866220 BFGS: 919 09:48:55 27.324695 0.864704 BFGS: 920 09:48:55 27.194650 0.863188 BFGS: 921 09:48:55 27.064908 0.861671 BFGS: 922 09:48:55 26.935466 0.860154 BFGS: 923 09:48:55 26.806322 0.858636 BFGS: 924 09:48:56 26.677475 0.857118 BFGS: 925 09:48:56 26.548922 0.855599 BFGS: 926 09:48:56 26.420661 0.854081 BFGS: 927 09:48:56 26.292691 0.852563 BFGS: 928 09:48:56 26.165010 0.851044 BFGS: 929 09:48:56 26.037615 0.849526 BFGS: 930 09:48:56 25.910506 0.848009 BFGS: 931 09:48:56 25.783681 0.846491 BFGS: 932 09:48:56 25.657137 0.844975 BFGS: 933 09:48:56 25.530874 0.843459 BFGS: 934 09:48:56 25.404890 0.841943 BFGS: 935 09:48:56 25.279184 0.840428 BFGS: 936 09:48:56 25.153754 0.838914 BFGS: 937 09:48:56 25.028599 0.837401 BFGS: 938 09:48:56 24.903717 0.835889 BFGS: 939 09:48:56 24.779109 0.834377 BFGS: 940 09:48:56 24.654773 0.832867 BFGS: 941 09:48:56 24.530707 0.831358 BFGS: 942 09:48:56 24.406918 0.829850 BFGS: 943 09:48:56 24.283413 0.828344 BFGS: 944 09:48:56 24.160191 0.826839 BFGS: 945 09:48:56 24.037251 0.825336 BFGS: 946 09:48:56 23.914593 0.823834 BFGS: 947 09:48:56 23.792214 0.822334 BFGS: 948 09:48:57 23.670114 0.820836 BFGS: 949 09:48:57 23.548293 0.819340 BFGS: 950 09:48:57 23.426750 0.817846 BFGS: 951 09:48:57 23.305484 0.816353 BFGS: 952 09:48:57 23.184495 0.814863 BFGS: 953 09:48:57 23.063782 0.813375 BFGS: 954 09:48:57 22.943344 0.811889 BFGS: 955 09:48:57 22.823182 0.810405 BFGS: 956 09:48:57 22.703294 0.808924 BFGS: 957 09:48:57 22.583680 0.807446 BFGS: 958 09:48:57 22.464340 0.805970 BFGS: 959 09:48:57 22.345273 0.804497 BFGS: 960 09:48:57 22.226479 0.803027 BFGS: 961 09:48:57 22.107957 0.801561 BFGS: 962 09:48:57 21.989707 0.800097 BFGS: 963 09:48:57 21.871728 0.798637 BFGS: 964 09:48:57 21.754021 0.797180 BFGS: 965 09:48:57 21.636584 0.795727 BFGS: 966 09:48:57 21.519417 0.794278 BFGS: 967 09:48:57 21.402519 0.792833 BFGS: 968 09:48:57 21.285890 0.791392 BFGS: 969 09:48:57 21.169529 0.789955 BFGS: 970 09:48:57 21.053435 0.788523 BFGS: 971 09:48:57 20.937608 0.787095 BFGS: 972 09:48:57 20.822047 0.785671 BFGS: 973 09:48:58 20.706750 0.784252 BFGS: 974 09:48:58 20.591718 0.782837 BFGS: 975 09:48:58 20.476948 0.781427 BFGS: 976 09:48:58 20.362440 0.780021 BFGS: 977 09:48:58 20.248194 0.778618 BFGS: 978 09:48:58 20.134207 0.777219 BFGS: 979 09:48:58 20.020479 0.775822 BFGS: 980 09:48:58 19.907008 0.774428 BFGS: 981 09:48:58 19.793795 0.773036 BFGS: 982 09:48:58 19.680837 0.771644 BFGS: 983 09:48:58 19.568134 0.770252 BFGS: 984 09:48:58 19.455685 0.768858 BFGS: 985 09:48:58 19.343490 0.767463 BFGS: 986 09:48:58 19.231547 0.766063 BFGS: 987 09:48:58 19.119856 0.764659 BFGS: 988 09:48:58 19.008418 0.763249 BFGS: 989 09:48:58 18.897232 0.761833 BFGS: 990 09:48:58 18.786298 0.760409 BFGS: 991 09:48:58 18.675615 0.758977 BFGS: 992 09:48:58 18.565186 0.757537 BFGS: 993 09:48:58 18.455009 0.756088 BFGS: 994 09:48:58 18.345085 0.754630 BFGS: 995 09:48:58 18.235416 0.753164 BFGS: 996 09:48:58 18.126000 0.751688 BFGS: 997 09:48:59 18.016840 0.750203 BFGS: 998 09:48:59 17.907936 0.748709 BFGS: 999 09:48:59 17.799289 0.747205 BFGS: 1000 09:48:59 17.690899 0.745692 BFGS: 1001 09:48:59 17.582767 0.744170 BFGS: 1002 09:48:59 17.474895 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09:49:00 14.773890 0.704317 BFGS: 1029 09:49:00 14.674966 0.703058 BFGS: 1030 09:49:00 14.576475 0.701806 BFGS: 1031 09:49:00 14.478421 0.700558 BFGS: 1032 09:49:00 14.380803 0.699311 BFGS: 1033 09:49:00 14.283622 0.698065 BFGS: 1034 09:49:00 14.186877 0.696819 BFGS: 1035 09:49:00 14.090569 0.695569 BFGS: 1036 09:49:00 13.994696 0.694317 BFGS: 1037 09:49:00 13.899257 0.693059 BFGS: 1038 09:49:00 13.804251 0.691796 BFGS: 1039 09:49:00 13.709679 0.690527 BFGS: 1040 09:49:00 13.615542 0.689252 BFGS: 1041 09:49:00 13.521846 0.687969 BFGS: 1042 09:49:00 13.428598 0.686678 BFGS: 1043 09:49:00 13.335808 0.685381 BFGS: 1044 09:49:00 13.243491 0.684075 BFGS: 1045 09:49:01 13.151661 0.682762 BFGS: 1046 09:49:01 13.060334 0.681442 BFGS: 1047 09:49:01 12.969523 0.680115 BFGS: 1048 09:49:01 12.879243 0.678780 BFGS: 1049 09:49:01 12.789504 0.677440 BFGS: 1050 09:49:01 12.700313 0.676094 BFGS: 1051 09:49:01 12.611676 0.674742 BFGS: 1052 09:49:01 12.523594 0.673385 BFGS: 1053 09:49:01 12.436065 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0.000000 BFGS: 1473 09:49:19 0.000000 0.000000 BFGS: 1474 09:49:19 0.000000 0.000000 BFGS: 1475 09:49:19 0.000000 0.000000 BFGS: 1476 09:49:19 0.000000 0.000000 BFGS: 1477 09:49:19 0.000000 0.000000 BFGS: 1478 09:49:19 0.000000 0.000000 BFGS: 1479 09:49:19 0.000000 0.000000 BFGS: 1480 09:49:19 0.000000 0.000000 BFGS: 1481 09:49:19 0.000000 0.000000 BFGS: 1482 09:49:19 0.000000 0.000000 BFGS: 1483 09:49:19 0.000000 0.000000 BFGS: 1484 09:49:19 0.000000 0.000000 BFGS: 1485 09:49:19 0.000000 0.000000 BFGS: 1486 09:49:19 0.000000 0.000000 BFGS: 1487 09:49:19 0.000000 0.000000 BFGS: 1488 09:49:19 0.000000 0.000000 BFGS: 1489 09:49:19 0.000000 0.000000 BFGS: 1490 09:49:19 0.000000 0.000000 BFGS: 1491 09:49:19 0.000000 0.000000 BFGS: 1492 09:49:19 0.000000 0.000000 BFGS: 1493 09:49:20 0.000000 0.000000 BFGS: 1494 09:49:20 0.000000 0.000000 BFGS: 1495 09:49:20 0.000000 0.000000 BFGS: 1496 09:49:20 0.000000 0.000000 Minimization converged after 1496 steps. Maximum force component: 5.023564767958122e-09 eV/Angstrom Maximum stress component: 5.4210891433687535e-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 = [[0.6970584 0.6165446 0.69639511] [0.3029416 0.3834554 0.69639511] [0.3029416 0.6165446 0.30360489] [0.6970584 0.3834554 0.30360489] [0.5529416 0.6334554 0.55360489] [0.9470584 0.8665446 0.55360489] [0.9470584 0.6334554 0.94639511] [0.5529416 0.8665446 0.94639511] [0.6970584 0.1165446 0.19639511] [0.3029416 0.8834554 0.19639511] [0.3029416 0.1165446 0.80360489] [0.6970584 0.8834554 0.80360489] [0.5529416 0.1334554 0.05360489] [0.9470584 0.3665446 0.05360489] [0.9470584 0.1334554 0.44639511] [0.5529416 0.3665446 0.44639511] [0.1970584 0.6165446 0.19639511] [0.8029416 0.3834554 0.19639511] [0.8029416 0.6165446 0.80360489] [0.1970584 0.3834554 0.80360489] [0.0529416 0.6334554 0.05360489] [0.4470584 0.8665446 0.05360489] [0.4470584 0.6334554 0.44639511] [0.0529416 0.8665446 0.44639511] [0.1970584 0.1165446 0.69639511] [0.8029416 0.8834554 0.69639511] [0.8029416 0.1165446 0.30360489] [0.1970584 0.8834554 0.30360489] [0.0529416 0.1334554 0.55360489] [0.4470584 0.3665446 0.55360489] [0.4470584 0.1334554 0.94639511] [0.0529416 0.3665446 0.94639511] [0.41929121 0.38329771 0.04487399] [0.58070879 0.61670229 0.04487399] [0.58070879 0.38329771 0.95512601] [0.41929121 0.61670229 0.95512601] [0.83070879 0.86670229 0.20512601] [0.66929121 0.63329771 0.20512601] [0.66929121 0.86670229 0.29487399] [0.83070879 0.63329771 0.29487399] [0.41929121 0.88329771 0.54487399] [0.58070879 0.11670229 0.54487399] [0.58070879 0.88329771 0.45512601] [0.41929121 0.11670229 0.45512601] [0.83070879 0.36670229 0.70512601] [0.66929121 0.13329771 0.70512601] [0.66929121 0.36670229 0.79487399] [0.83070879 0.13329771 0.79487399] [0.91929121 0.38329771 0.54487399] [0.08070879 0.61670229 0.54487399] [0.08070879 0.38329771 0.45512601] [0.91929121 0.61670229 0.45512601] [0.33070879 0.86670229 0.70512601] [0.16929121 0.63329771 0.70512601] [0.16929121 0.86670229 0.79487399] [0.33070879 0.63329771 0.79487399] [0.91929121 0.88329771 0.04487399] [0.08070879 0.11670229 0.04487399] [0.08070879 0.88329771 0.95512601] [0.91929121 0.11670229 0.95512601] [0.33070879 0.36670229 0.20512601] [0.16929121 0.13329771 0.20512601] [0.16929121 0.36670229 0.29487399] [0.33070879 0.13329771 0.29487399] [0.68674344 0.37609236 0.09320038] [0.31325656 0.62390764 0.09320038] [0.31325656 0.37609236 0.90679962] [0.68674344 0.62390764 0.90679962] [0.56325656 0.87390764 0.15679962] [0.93674344 0.62609236 0.15679962] [0.93674344 0.87390764 0.34320038] [0.56325656 0.62609236 0.34320038] [0.68674344 0.87609236 0.59320038] [0.31325656 0.12390764 0.59320038] [0.31325656 0.87609236 0.40679962] [0.68674344 0.12390764 0.40679962] [0.56325656 0.37390764 0.65679962] [0.93674344 0.12609236 0.65679962] [0.93674344 0.37390764 0.84320038] [0.56325656 0.12609236 0.84320038] [0.18674344 0.37609236 0.59320038] [0.81325656 0.62390764 0.59320038] [0.81325656 0.37609236 0.40679962] [0.18674344 0.62390764 0.40679962] [0.06325656 0.87390764 0.65679962] [0.43674344 0.62609236 0.65679962] [0.43674344 0.87390764 0.84320038] [0.06325656 0.62609236 0.84320038] [0.18674344 0.87609236 0.09320038] [0.81325656 0.12390764 0.09320038] [0.81325656 0.87609236 0.90679962] [0.18674344 0.12390764 0.90679962] [0.06325656 0.37390764 0.15679962] [0.43674344 0.12609236 0.15679962] [0.43674344 0.37390764 0.34320038] [0.06325656 0.12609236 0.34320038] [0.81389953 0.38337404 0.94476653] [0.18610047 0.61662596 0.94476653] [0.18610047 0.38337404 0.05523347] [0.81389953 0.61662596 0.05523347] [0.43610047 0.86662596 0.30523347] [0.06389953 0.63337404 0.30523347] [0.06389953 0.86662596 0.19476653] [0.43610047 0.63337404 0.19476653] [0.81389953 0.88337404 0.44476653] [0.18610047 0.11662596 0.44476653] [0.18610047 0.88337404 0.55523347] [0.81389953 0.11662596 0.55523347] [0.43610047 0.36662596 0.80523347] [0.06389953 0.13337404 0.80523347] [0.06389953 0.36662596 0.69476653] [0.43610047 0.13337404 0.69476653] [0.31389953 0.38337404 0.44476653] [0.68610047 0.61662596 0.44476653] [0.68610047 0.38337404 0.55523347] [0.31389953 0.61662596 0.55523347] [0.93610047 0.86662596 0.80523347] [0.56389953 0.63337404 0.80523347] [0.56389953 0.86662596 0.69476653] [0.93610047 0.63337404 0.69476653] [0.31389953 0.88337404 0.94476653] [0.68610047 0.11662596 0.94476653] [0.68610047 0.88337404 0.05523347] [0.31389953 0.11662596 0.05523347] [0.93610047 0.36662596 0.30523347] [0.56389953 0.13337404 0.30523347] [0.56389953 0.36662596 0.19476653] [0.93610047 0.13337404 0.19476653]] cellpar = Cell([19.22186467330172, 15.033119669865927, 38.013342868026754]) forces = [[-2.54811684e-09 -5.02356477e-09 1.74095778e-44] [ 2.54811684e-09 5.02356477e-09 8.70478892e-44] [ 2.54811684e-09 -5.02356477e-09 -8.70478892e-44] [-2.54811684e-09 5.02356477e-09 -1.74095778e-44] [ 2.54811684e-09 5.02356477e-09 0.00000000e+00] [-2.54811684e-09 -5.02356477e-09 -6.96383114e-44] [-2.54811684e-09 5.02356477e-09 7.83431003e-44] [ 2.54811684e-09 -5.02356477e-09 8.70478892e-45] [-2.54811684e-09 -5.02356477e-09 1.74095778e-44] [ 2.54811684e-09 5.02356477e-09 8.70478892e-44] [ 2.54811684e-09 -5.02356477e-09 -9.57526781e-44] [-2.54811684e-09 5.02356477e-09 -2.61143668e-44] [ 2.54811684e-09 5.02356477e-09 0.00000000e+00] [-2.54811684e-09 -5.02356477e-09 -6.96383114e-44] [-2.54811684e-09 5.02356477e-09 6.96383114e-44] [ 2.54811684e-09 -5.02356477e-09 0.00000000e+00] [-2.54811684e-09 -5.02356477e-09 8.70478892e-44] [ 2.54811684e-09 5.02356477e-09 1.74095778e-44] [ 2.54811684e-09 -5.02356477e-09 -2.61143668e-44] [-2.54811684e-09 5.02356477e-09 -9.57526781e-44] [ 2.54811684e-09 5.02356477e-09 -6.96383114e-44] [-2.54811684e-09 -5.02356477e-09 0.00000000e+00] [-2.54811684e-09 5.02356477e-09 0.00000000e+00] [ 2.54811684e-09 -5.02356477e-09 6.96383114e-44] [-2.54811684e-09 -5.02356477e-09 8.70478892e-44] [ 2.54811684e-09 5.02356477e-09 1.74095778e-44] [ 2.54811684e-09 -5.02356477e-09 -1.74095778e-44] [-2.54811684e-09 5.02356477e-09 -8.70478892e-44] [ 2.54811684e-09 5.02356477e-09 -6.96383114e-44] [-2.54811684e-09 -5.02356477e-09 0.00000000e+00] [-2.54811684e-09 5.02356477e-09 8.70478892e-45] [ 2.54811684e-09 -5.02356477e-09 7.83431003e-44] [ 3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 3.13762348e-10] [-3.57136129e-09 9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [ 3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 3.13762348e-10] [-3.57136129e-09 9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [ 3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 3.13762348e-10] [-3.57136129e-09 9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [ 3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 3.13762348e-10] [-3.57136129e-09 9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 -9.14215568e-13 3.13762348e-10] [ 3.57136129e-09 9.14215568e-13 -3.13762348e-10] [-3.57136129e-09 -9.14215568e-13 -3.13762348e-10] [-6.22287677e-12 9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 1.39276623e-43] [-6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 -1.39276623e-43] [-6.22287677e-12 9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 1.39276623e-43] [-6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 -1.39276623e-43] [-6.22287677e-12 9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 1.39276623e-43] [-6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 -1.39276623e-43] [-6.22287677e-12 9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 1.39276623e-43] [ 6.22287677e-12 -9.70125679e-12 1.39276623e-43] [-6.22287677e-12 9.70125679e-12 1.39276623e-43] [-6.22287677e-12 -9.70125679e-12 -1.39276623e-43] [ 6.22287677e-12 9.70125679e-12 -1.39276623e-43] [ 3.57136123e-09 9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 -3.13762348e-10] [ 3.57136123e-09 9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 -3.13762348e-10] [ 3.57136123e-09 9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 -3.13762348e-10] [ 3.57136123e-09 9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 3.13762348e-10] [-3.57136123e-09 -9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 9.14336058e-13 3.13762348e-10] [ 3.57136123e-09 -9.14336058e-13 -3.13762348e-10] [-3.57136123e-09 9.14336058e-13 -3.13762348e-10]] stress = [-5.42108914e-11 -2.94142864e-11 -3.59951477e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.4768747462158018e-12 =============================================== ==== 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 09:49:26 390.356112 5.175609 BFGS: 1 09:49:27 377.002040 5.014968 BFGS: 2 09:49:27 365.433575 4.874140 BFGS: 3 09:49:27 355.339376 4.750120 BFGS: 4 09:49:27 346.482042 4.640553 BFGS: 5 09:49:27 338.672480 4.543485 BFGS: 6 09:49:27 331.810005 4.457940 BFGS: 7 09:49:27 325.774639 4.415461 BFGS: 8 09:49:27 320.433893 4.385366 BFGS: 9 09:49:27 315.680906 4.357723 BFGS: 10 09:49:27 311.428489 4.332179 BFGS: 11 09:49:27 307.604823 4.308443 BFGS: 12 09:49:27 304.150266 4.286270 BFGS: 13 09:49:27 301.014942 4.265457 BFGS: 14 09:49:27 298.156884 4.245831 BFGS: 15 09:49:27 295.540580 4.227247 BFGS: 16 09:49:28 293.135830 4.209581 BFGS: 17 09:49:28 290.916830 4.192727 BFGS: 18 09:49:28 288.861435 4.176594 BFGS: 19 09:49:28 286.950566 4.161103 BFGS: 20 09:49:28 285.167722 4.146187 BFGS: 21 09:49:28 283.498581 4.131785 BFGS: 22 09:49:28 281.930671 4.117846 BFGS: 23 09:49:28 280.453098 4.104324 BFGS: 24 09:49:28 279.056318 4.091178 BFGS: 25 09:49:28 277.731952 4.078371 BFGS: 26 09:49:28 276.472623 4.065873 BFGS: 27 09:49:28 275.271822 4.053654 BFGS: 28 09:49:28 274.123797 4.041689 BFGS: 29 09:49:28 273.023453 4.029955 BFGS: 30 09:49:28 271.966269 4.018434 BFGS: 31 09:49:28 270.948224 4.007107 BFGS: 32 09:49:28 269.965740 3.995958 BFGS: 33 09:49:28 269.015621 3.984975 BFGS: 34 09:49:28 268.095019 3.974146 BFGS: 35 09:49:28 267.201384 3.963461 BFGS: 36 09:49:28 266.332439 3.952911 BFGS: 37 09:49:28 265.486146 3.942490 BFGS: 38 09:49:28 264.660680 3.932192 BFGS: 39 09:49:28 263.854401 3.922013 BFGS: 40 09:49:28 263.065834 3.911950 BFGS: 41 09:49:29 262.293640 3.901999 BFGS: 42 09:49:29 261.536604 3.892160 BFGS: 43 09:49:29 260.793616 3.882430 BFGS: 44 09:49:29 260.063659 3.872806 BFGS: 45 09:49:29 259.345803 3.863288 BFGS: 46 09:49:29 258.639192 3.853873 BFGS: 47 09:49:29 257.943041 3.844559 BFGS: 48 09:49:29 257.256624 3.835346 BFGS: 49 09:49:29 256.579272 3.826230 BFGS: 50 09:49:29 255.910366 3.817209 BFGS: 51 09:49:29 255.249335 3.808281 BFGS: 52 09:49:29 254.595648 3.799442 BFGS: 53 09:49:29 253.948816 3.790689 BFGS: 54 09:49:29 253.308386 3.782017 BFGS: 55 09:49:29 252.673940 3.773420 BFGS: 56 09:49:29 252.045098 3.764892 BFGS: 57 09:49:29 251.421510 3.756425 BFGS: 58 09:49:29 250.802863 3.748013 BFGS: 59 09:49:29 250.188874 3.739646 BFGS: 60 09:49:29 249.579292 3.731320 BFGS: 61 09:49:29 248.973892 3.723029 BFGS: 62 09:49:29 248.372469 3.714769 BFGS: 63 09:49:29 247.774841 3.706538 BFGS: 64 09:49:29 247.180838 3.698334 BFGS: 65 09:49:29 246.590301 3.690156 BFGS: 66 09:49:29 246.003086 3.682003 BFGS: 67 09:49:30 245.419057 3.673873 BFGS: 68 09:49:30 244.838090 3.665764 BFGS: 69 09:49:30 244.260068 3.657675 BFGS: 70 09:49:30 243.684884 3.649607 BFGS: 71 09:49:30 243.112435 3.641556 BFGS: 72 09:49:30 242.542628 3.633523 BFGS: 73 09:49:30 241.975377 3.625507 BFGS: 74 09:49:30 241.410598 3.617507 BFGS: 75 09:49:30 240.848216 3.609523 BFGS: 76 09:49:30 240.288160 3.601554 BFGS: 77 09:49:30 239.730361 3.593600 BFGS: 78 09:49:30 239.174759 3.585661 BFGS: 79 09:49:30 238.621293 3.577736 BFGS: 80 09:49:30 238.069910 3.569825 BFGS: 81 09:49:30 237.520558 3.561927 BFGS: 82 09:49:30 236.973188 3.554044 BFGS: 83 09:49:30 236.427754 3.546173 BFGS: 84 09:49:30 235.884215 3.538316 BFGS: 85 09:49:30 235.342530 3.530471 BFGS: 86 09:49:30 234.802662 3.522638 BFGS: 87 09:49:30 234.264575 3.514818 BFGS: 88 09:49:30 233.728235 3.507009 BFGS: 89 09:49:30 233.193613 3.499211 BFGS: 90 09:49:31 232.660677 3.491425 BFGS: 91 09:49:31 232.129401 3.483649 BFGS: 92 09:49:31 231.599759 3.475884 BFGS: 93 09:49:31 231.071726 3.468128 BFGS: 94 09:49:31 230.545279 3.460383 BFGS: 95 09:49:31 230.020397 3.452646 BFGS: 96 09:49:31 229.497059 3.444919 BFGS: 97 09:49:31 228.975247 3.437200 BFGS: 98 09:49:31 228.454942 3.429489 BFGS: 99 09:49:31 227.936127 3.421786 BFGS: 100 09:49:31 227.418787 3.414090 BFGS: 101 09:49:31 226.902907 3.406401 BFGS: 102 09:49:31 226.388473 3.398719 BFGS: 103 09:49:31 225.875471 3.391042 BFGS: 104 09:49:31 225.363890 3.383372 BFGS: 105 09:49:31 224.853719 3.375707 BFGS: 106 09:49:31 224.344945 3.368046 BFGS: 107 09:49:31 223.837559 3.360391 BFGS: 108 09:49:31 223.331551 3.352739 BFGS: 109 09:49:31 222.826913 3.345091 BFGS: 110 09:49:31 222.323636 3.337446 BFGS: 111 09:49:31 221.821712 3.329804 BFGS: 112 09:49:31 221.321133 3.322164 BFGS: 113 09:49:32 220.821893 3.314526 BFGS: 114 09:49:32 220.323985 3.306890 BFGS: 115 09:49:32 219.827403 3.299445 BFGS: 116 09:49:32 219.332140 3.294562 BFGS: 117 09:49:32 218.838191 3.289651 BFGS: 118 09:49:32 218.345551 3.284711 BFGS: 119 09:49:32 217.854214 3.279743 BFGS: 120 09:49:32 217.364176 3.274747 BFGS: 121 09:49:32 216.875431 3.269722 BFGS: 122 09:49:32 216.387976 3.264669 BFGS: 123 09:49:32 215.901981 3.259589 BFGS: 124 09:49:32 215.417533 3.254483 BFGS: 125 09:49:32 214.934622 3.249352 BFGS: 126 09:49:32 214.453239 3.244196 BFGS: 127 09:49:32 213.973376 3.239014 BFGS: 128 09:49:32 213.495023 3.233806 BFGS: 129 09:49:32 213.018171 3.228574 BFGS: 130 09:49:32 212.542812 3.223316 BFGS: 131 09:49:32 212.068937 3.218034 BFGS: 132 09:49:32 211.596538 3.212726 BFGS: 133 09:49:32 211.125605 3.207395 BFGS: 134 09:49:32 210.656131 3.202038 BFGS: 135 09:49:32 210.188106 3.196658 BFGS: 136 09:49:33 209.721522 3.191253 BFGS: 137 09:49:33 209.256371 3.185825 BFGS: 138 09:49:33 208.792643 3.180373 BFGS: 139 09:49:33 208.330330 3.174898 BFGS: 140 09:49:33 207.869424 3.169400 BFGS: 141 09:49:33 207.409915 3.163880 BFGS: 142 09:49:33 206.951794 3.158337 BFGS: 143 09:49:33 206.495054 3.152773 BFGS: 144 09:49:33 206.039684 3.147186 BFGS: 145 09:49:33 205.585676 3.141579 BFGS: 146 09:49:33 205.133021 3.135951 BFGS: 147 09:49:33 204.681709 3.130302 BFGS: 148 09:49:33 204.231732 3.124634 BFGS: 149 09:49:33 203.783079 3.118947 BFGS: 150 09:49:33 203.335743 3.113240 BFGS: 151 09:49:33 202.889714 3.107516 BFGS: 152 09:49:33 202.444982 3.101775 BFGS: 153 09:49:33 202.001538 3.096017 BFGS: 154 09:49:33 201.559372 3.090243 BFGS: 155 09:49:33 201.118476 3.084453 BFGS: 156 09:49:33 200.678839 3.078650 BFGS: 157 09:49:33 200.240452 3.072832 BFGS: 158 09:49:34 199.803306 3.067001 BFGS: 159 09:49:34 199.367390 3.061159 BFGS: 160 09:49:34 198.932695 3.055304 BFGS: 161 09:49:34 198.499211 3.049439 BFGS: 162 09:49:34 198.066928 3.043564 BFGS: 163 09:49:34 197.635836 3.037680 BFGS: 164 09:49:34 197.205925 3.031787 BFGS: 165 09:49:34 196.777184 3.025886 BFGS: 166 09:49:34 196.349603 3.019977 BFGS: 167 09:49:34 195.923172 3.014063 BFGS: 168 09:49:34 195.497878 3.008142 BFGS: 169 09:49:34 195.073711 3.002215 BFGS: 170 09:49:34 194.650661 2.996285 BFGS: 171 09:49:34 194.228714 2.990349 BFGS: 172 09:49:34 193.807859 2.984411 BFGS: 173 09:49:34 193.388083 2.978469 BFGS: 174 09:49:34 192.969375 2.972526 BFGS: 175 09:49:34 192.551721 2.966580 BFGS: 176 09:49:34 192.135107 2.960634 BFGS: 177 09:49:34 191.719521 2.954687 BFGS: 178 09:49:34 191.304948 2.948740 BFGS: 179 09:49:34 190.891375 2.942795 BFGS: 180 09:49:34 190.478786 2.936850 BFGS: 181 09:49:35 190.067167 2.930908 BFGS: 182 09:49:35 189.656504 2.924969 BFGS: 183 09:49:35 189.246783 2.919034 BFGS: 184 09:49:35 188.837988 2.913103 BFGS: 185 09:49:35 188.430105 2.907177 BFGS: 186 09:49:35 188.023122 2.901257 BFGS: 187 09:49:35 187.617024 2.895344 BFGS: 188 09:49:35 187.211800 2.889438 BFGS: 189 09:49:35 186.807439 2.883541 BFGS: 190 09:49:35 186.403928 2.877653 BFGS: 191 09:49:35 186.001258 2.871777 BFGS: 192 09:49:35 185.599419 2.865911 BFGS: 193 09:49:35 185.198401 2.860059 BFGS: 194 09:49:35 184.798195 2.854221 BFGS: 195 09:49:35 184.398790 2.848397 BFGS: 196 09:49:35 184.000176 2.842590 BFGS: 197 09:49:35 183.602341 2.836801 BFGS: 198 09:49:35 183.205274 2.831030 BFGS: 199 09:49:35 182.808961 2.825277 BFGS: 200 09:49:35 182.413389 2.819545 BFGS: 201 09:49:35 182.018544 2.813832 BFGS: 202 09:49:35 181.624413 2.808139 BFGS: 203 09:49:36 181.230979 2.802464 BFGS: 204 09:49:36 180.838230 2.796806 BFGS: 205 09:49:36 180.446151 2.791163 BFGS: 206 09:49:36 180.054729 2.785531 BFGS: 207 09:49:36 179.663952 2.779908 BFGS: 208 09:49:36 179.273810 2.774290 BFGS: 209 09:49:36 178.884295 2.768674 BFGS: 210 09:49:36 178.495399 2.763056 BFGS: 211 09:49:36 178.107117 2.757434 BFGS: 212 09:49:36 177.719444 2.751808 BFGS: 213 09:49:36 177.332378 2.746176 BFGS: 214 09:49:36 176.945913 2.740539 BFGS: 215 09:49:36 176.560049 2.734897 BFGS: 216 09:49:36 176.174780 2.729250 BFGS: 217 09:49:36 175.790104 2.723598 BFGS: 218 09:49:36 175.406018 2.717942 BFGS: 219 09:49:36 175.022520 2.712282 BFGS: 220 09:49:36 174.639606 2.706618 BFGS: 221 09:49:36 174.257273 2.700952 BFGS: 222 09:49:36 173.875519 2.695283 BFGS: 223 09:49:36 173.494340 2.689613 BFGS: 224 09:49:36 173.113733 2.683941 BFGS: 225 09:49:36 172.733695 2.678269 BFGS: 226 09:49:37 172.354223 2.672597 BFGS: 227 09:49:37 171.975314 2.666926 BFGS: 228 09:49:37 171.596964 2.661257 BFGS: 229 09:49:37 171.219169 2.655591 BFGS: 230 09:49:37 170.841927 2.649929 BFGS: 231 09:49:37 170.465232 2.644272 BFGS: 232 09:49:37 170.089081 2.638622 BFGS: 233 09:49:37 169.713470 2.632979 BFGS: 234 09:49:37 169.338393 2.627345 BFGS: 235 09:49:37 168.963848 2.621721 BFGS: 236 09:49:37 168.589828 2.616110 BFGS: 237 09:49:37 168.216328 2.610512 BFGS: 238 09:49:37 167.843343 2.604929 BFGS: 239 09:49:37 167.470867 2.599364 BFGS: 240 09:49:37 167.098894 2.593818 BFGS: 241 09:49:37 166.727418 2.588293 BFGS: 242 09:49:37 166.356431 2.582792 BFGS: 243 09:49:37 165.985927 2.577317 BFGS: 244 09:49:37 165.615897 2.571871 BFGS: 245 09:49:37 165.246334 2.566455 BFGS: 246 09:49:37 164.877229 2.561074 BFGS: 247 09:49:37 164.508572 2.555729 BFGS: 248 09:49:37 164.140355 2.550425 BFGS: 249 09:49:37 163.772566 2.545164 BFGS: 250 09:49:38 163.405195 2.539949 BFGS: 251 09:49:38 163.038229 2.534784 BFGS: 252 09:49:38 162.671657 2.529672 BFGS: 253 09:49:38 162.305465 2.524617 BFGS: 254 09:49:38 161.939639 2.519623 BFGS: 255 09:49:38 161.574164 2.514692 BFGS: 256 09:49:38 161.209024 2.509828 BFGS: 257 09:49:38 160.844203 2.505034 BFGS: 258 09:49:38 160.479683 2.500312 BFGS: 259 09:49:38 160.115447 2.495665 BFGS: 260 09:49:38 159.751474 2.491092 BFGS: 261 09:49:38 159.387746 2.486595 BFGS: 262 09:49:38 159.024243 2.482172 BFGS: 263 09:49:38 158.660943 2.477820 BFGS: 264 09:49:38 158.297828 2.473536 BFGS: 265 09:49:38 157.934877 2.469314 BFGS: 266 09:49:38 157.572071 2.465146 BFGS: 267 09:49:38 157.209392 2.461023 BFGS: 268 09:49:38 156.846824 2.456936 BFGS: 269 09:49:38 156.484351 2.452876 BFGS: 270 09:49:38 156.121961 2.448834 BFGS: 271 09:49:38 155.759639 2.444802 BFGS: 272 09:49:38 155.397377 2.440776 BFGS: 273 09:49:39 155.035164 2.436753 BFGS: 274 09:49:39 154.672990 2.432730 BFGS: 275 09:49:39 154.310849 2.428707 BFGS: 276 09:49:39 153.948731 2.424684 BFGS: 277 09:49:39 153.586631 2.420660 BFGS: 278 09:49:39 153.224542 2.416636 BFGS: 279 09:49:39 152.862458 2.412610 BFGS: 280 09:49:39 152.500377 2.408585 BFGS: 281 09:49:39 152.138298 2.404561 BFGS: 282 09:49:39 151.776224 2.400540 BFGS: 283 09:49:39 151.414161 2.396525 BFGS: 284 09:49:39 151.052122 2.392518 BFGS: 285 09:49:39 150.690124 2.388520 BFGS: 286 09:49:39 150.328186 2.384533 BFGS: 287 09:49:39 149.966334 2.380559 BFGS: 288 09:49:39 149.604595 2.376599 BFGS: 289 09:49:39 149.243000 2.372653 BFGS: 290 09:49:39 148.881578 2.368720 BFGS: 291 09:49:39 148.520362 2.364800 BFGS: 292 09:49:39 148.159380 2.360892 BFGS: 293 09:49:39 147.798663 2.356995 BFGS: 294 09:49:39 147.438235 2.353106 BFGS: 295 09:49:39 147.078122 2.349225 BFGS: 296 09:49:39 146.718345 2.345349 BFGS: 297 09:49:40 146.358921 2.341477 BFGS: 298 09:49:40 145.999867 2.337607 BFGS: 299 09:49:40 145.641197 2.333738 BFGS: 300 09:49:40 145.282920 2.329868 BFGS: 301 09:49:40 144.925046 2.325996 BFGS: 302 09:49:40 144.567582 2.322121 BFGS: 303 09:49:40 144.210533 2.318242 BFGS: 304 09:49:40 143.853903 2.314359 BFGS: 305 09:49:40 143.497694 2.310469 BFGS: 306 09:49:40 143.141909 2.306574 BFGS: 307 09:49:40 142.786548 2.302671 BFGS: 308 09:49:40 142.431614 2.298762 BFGS: 309 09:49:40 142.077105 2.294845 BFGS: 310 09:49:40 141.723024 2.290921 BFGS: 311 09:49:40 141.369369 2.286988 BFGS: 312 09:49:40 141.016141 2.283047 BFGS: 313 09:49:40 140.663340 2.279098 BFGS: 314 09:49:40 140.310967 2.275141 BFGS: 315 09:49:40 139.959023 2.271175 BFGS: 316 09:49:40 139.607508 2.267200 BFGS: 317 09:49:40 139.256425 2.263217 BFGS: 318 09:49:40 138.905774 2.259225 BFGS: 319 09:49:40 138.555558 2.255224 BFGS: 320 09:49:40 138.205778 2.251215 BFGS: 321 09:49:41 137.856439 2.247197 BFGS: 322 09:49:41 137.507543 2.243170 BFGS: 323 09:49:41 137.159093 2.239134 BFGS: 324 09:49:41 136.811094 2.235090 BFGS: 325 09:49:41 136.463550 2.231036 BFGS: 326 09:49:41 136.116465 2.226974 BFGS: 327 09:49:41 135.769846 2.222902 BFGS: 328 09:49:41 135.423697 2.218821 BFGS: 329 09:49:41 135.078024 2.214731 BFGS: 330 09:49:41 134.732835 2.210632 BFGS: 331 09:49:41 134.388134 2.206524 BFGS: 332 09:49:41 134.043931 2.202406 BFGS: 333 09:49:41 133.700232 2.198278 BFGS: 334 09:49:41 133.357045 2.194141 BFGS: 335 09:49:41 133.014378 2.189995 BFGS: 336 09:49:41 132.672240 2.185838 BFGS: 337 09:49:41 132.330640 2.181672 BFGS: 338 09:49:41 131.989588 2.177496 BFGS: 339 09:49:41 131.649091 2.173309 BFGS: 340 09:49:41 131.309162 2.169113 BFGS: 341 09:49:41 130.969809 2.164906 BFGS: 342 09:49:41 130.631044 2.160688 BFGS: 343 09:49:41 130.292877 2.156461 BFGS: 344 09:49:41 129.955320 2.152222 BFGS: 345 09:49:42 129.618384 2.147973 BFGS: 346 09:49:42 129.282080 2.143714 BFGS: 347 09:49:42 128.946422 2.139443 BFGS: 348 09:49:42 128.611420 2.135161 BFGS: 349 09:49:42 128.277088 2.130869 BFGS: 350 09:49:42 127.943438 2.126565 BFGS: 351 09:49:42 127.610484 2.122250 BFGS: 352 09:49:42 127.278239 2.117924 BFGS: 353 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21.011080 0.775590 BFGS: 876 09:50:05 20.903245 0.774471 BFGS: 877 09:50:05 20.795803 0.773347 BFGS: 878 09:50:05 20.688745 0.772216 BFGS: 879 09:50:05 20.582064 0.771080 BFGS: 880 09:50:05 20.475752 0.769936 BFGS: 881 09:50:05 20.369800 0.768786 BFGS: 882 09:50:05 20.264202 0.767630 BFGS: 883 09:50:05 20.158951 0.766467 BFGS: 884 09:50:05 20.054037 0.765298 BFGS: 885 09:50:05 19.949456 0.764124 BFGS: 886 09:50:05 19.845198 0.762945 BFGS: 887 09:50:05 19.741258 0.761762 BFGS: 888 09:50:05 19.637628 0.760575 BFGS: 889 09:50:05 19.534301 0.759386 BFGS: 890 09:50:05 19.431271 0.758196 BFGS: 891 09:50:06 19.328530 0.757006 BFGS: 892 09:50:06 19.226072 0.755815 BFGS: 893 09:50:06 19.123890 0.754627 BFGS: 894 09:50:06 19.021976 0.753441 BFGS: 895 09:50:06 18.920324 0.752259 BFGS: 896 09:50:06 18.818927 0.751081 BFGS: 897 09:50:06 18.717777 0.749909 BFGS: 898 09:50:06 18.616866 0.748744 BFGS: 899 09:50:06 18.516189 0.747586 BFGS: 900 09:50:06 18.415736 0.746436 BFGS: 901 09:50:06 18.315502 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5.311764 0.525044 BFGS: 1060 09:50:13 5.256245 0.522931 BFGS: 1061 09:50:13 5.201177 0.520806 BFGS: 1062 09:50:13 5.146561 0.518669 BFGS: 1063 09:50:13 5.092397 0.516521 BFGS: 1064 09:50:13 5.038688 0.514361 BFGS: 1065 09:50:13 4.985434 0.512189 BFGS: 1066 09:50:13 4.932637 0.510006 BFGS: 1067 09:50:13 4.880297 0.507810 BFGS: 1068 09:50:13 4.828416 0.505603 BFGS: 1069 09:50:13 4.776994 0.503385 BFGS: 1070 09:50:13 4.726032 0.501155 BFGS: 1071 09:50:13 4.675531 0.498913 BFGS: 1072 09:50:14 4.625491 0.496660 BFGS: 1073 09:50:14 4.575913 0.494396 BFGS: 1074 09:50:14 4.526796 0.492121 BFGS: 1075 09:50:14 4.478142 0.489834 BFGS: 1076 09:50:14 4.429950 0.487537 BFGS: 1077 09:50:14 4.382221 0.485229 BFGS: 1078 09:50:14 4.334953 0.482910 BFGS: 1079 09:50:14 4.288148 0.480581 BFGS: 1080 09:50:14 4.241804 0.478242 BFGS: 1081 09:50:14 4.195921 0.475892 BFGS: 1082 09:50:14 4.150499 0.473533 BFGS: 1083 09:50:14 4.105537 0.471164 BFGS: 1084 09:50:14 4.061035 0.468785 BFGS: 1085 09:50:14 4.016990 0.466397 BFGS: 1086 09:50:14 3.973402 0.464000 BFGS: 1087 09:50:14 3.930270 0.461593 BFGS: 1088 09:50:14 3.887592 0.459178 BFGS: 1089 09:50:14 3.845367 0.456755 BFGS: 1090 09:50:14 3.803593 0.454323 BFGS: 1091 09:50:14 3.762268 0.451884 BFGS: 1092 09:50:14 3.721389 0.449436 BFGS: 1093 09:50:14 3.680955 0.446981 BFGS: 1094 09:50:15 3.640962 0.444519 BFGS: 1095 09:50:15 3.601408 0.442050 BFGS: 1096 09:50:15 3.562290 0.439574 BFGS: 1097 09:50:15 3.523605 0.437091 BFGS: 1098 09:50:15 3.485349 0.434603 BFGS: 1099 09:50:15 3.447518 0.432108 BFGS: 1100 09:50:15 3.410110 0.429608 BFGS: 1101 09:50:15 3.373119 0.427103 BFGS: 1102 09:50:15 3.336542 0.424594 BFGS: 1103 09:50:15 3.300375 0.422079 BFGS: 1104 09:50:15 3.264612 0.419561 BFGS: 1105 09:50:15 3.229249 0.417039 BFGS: 1106 09:50:15 3.194281 0.414513 BFGS: 1107 09:50:15 3.159704 0.411985 BFGS: 1108 09:50:15 3.125511 0.409453 BFGS: 1109 09:50:15 3.091699 0.406920 BFGS: 1110 09:50:15 3.058261 0.404385 BFGS: 1111 09:50:15 3.025191 0.401848 BFGS: 1112 09:50:15 2.992486 0.399310 BFGS: 1113 09:50:15 2.960137 0.396772 BFGS: 1114 09:50:15 2.928141 0.394233 BFGS: 1115 09:50:15 2.896492 0.391695 BFGS: 1116 09:50:15 2.865182 0.389158 BFGS: 1117 09:50:15 2.834208 0.386622 BFGS: 1118 09:50:16 2.803562 0.384087 BFGS: 1119 09:50:16 2.773239 0.381554 BFGS: 1120 09:50:16 2.743234 0.379024 BFGS: 1121 09:50:16 2.713539 0.376497 BFGS: 1122 09:50:16 2.684150 0.373973 BFGS: 1123 09:50:16 2.655061 0.371453 BFGS: 1124 09:50:16 2.626265 0.368938 BFGS: 1125 09:50:16 2.597758 0.366427 BFGS: 1126 09:50:16 2.569532 0.363921 BFGS: 1127 09:50:16 2.541584 0.361420 BFGS: 1128 09:50:16 2.513906 0.358926 BFGS: 1129 09:50:16 2.486493 0.356438 BFGS: 1130 09:50:16 2.459340 0.353957 BFGS: 1131 09:50:16 2.432441 0.351483 BFGS: 1132 09:50:16 2.405791 0.349017 BFGS: 1133 09:50:16 2.379384 0.346559 BFGS: 1134 09:50:16 2.353215 0.344109 BFGS: 1135 09:50:16 2.327278 0.341667 BFGS: 1136 09:50:16 2.301569 0.339235 BFGS: 1137 09:50:16 2.276081 0.336812 BFGS: 1138 09:50:16 2.250809 0.334399 BFGS: 1139 09:50:16 2.225749 0.331995 BFGS: 1140 09:50:16 2.200896 0.329602 BFGS: 1141 09:50:17 2.176243 0.327219 BFGS: 1142 09:50:17 2.151787 0.324846 BFGS: 1143 09:50:17 2.127521 0.322485 BFGS: 1144 09:50:17 2.103443 0.320134 BFGS: 1145 09:50:17 2.079546 0.317794 BFGS: 1146 09:50:17 2.055826 0.315466 BFGS: 1147 09:50:17 2.032279 0.313149 BFGS: 1148 09:50:17 2.008902 0.310843 BFGS: 1149 09:50:17 1.985689 0.308548 BFGS: 1150 09:50:17 1.962638 0.306265 BFGS: 1151 09:50:17 1.939746 0.303992 BFGS: 1152 09:50:17 1.917009 0.301731 BFGS: 1153 09:50:17 1.894425 0.299481 BFGS: 1154 09:50:17 1.871993 0.297242 BFGS: 1155 09:50:17 1.849709 0.295014 BFGS: 1156 09:50:17 1.827574 0.292797 BFGS: 1157 09:50:17 1.805585 0.290590 BFGS: 1158 09:50:17 1.783740 0.288393 BFGS: 1159 09:50:17 1.762040 0.286207 BFGS: 1160 09:50:17 1.740482 0.284031 BFGS: 1161 09:50:17 1.719066 0.281865 BFGS: 1162 09:50:17 1.697791 0.279709 BFGS: 1163 09:50:17 1.676655 0.277563 BFGS: 1164 09:50:17 1.655658 0.275427 BFGS: 1165 09:50:18 1.634799 0.273300 BFGS: 1166 09:50:18 1.614077 0.271182 BFGS: 1167 09:50:18 1.593492 0.269074 BFGS: 1168 09:50:18 1.573042 0.266975 BFGS: 1169 09:50:18 1.552726 0.264884 BFGS: 1170 09:50:18 1.532545 0.262803 BFGS: 1171 09:50:18 1.512496 0.260730 BFGS: 1172 09:50:18 1.492580 0.258665 BFGS: 1173 09:50:18 1.472796 0.256609 BFGS: 1174 09:50:18 1.453144 0.254561 BFGS: 1175 09:50:18 1.433622 0.252521 BFGS: 1176 09:50:18 1.414231 0.250489 BFGS: 1177 09:50:18 1.394969 0.248465 BFGS: 1178 09:50:18 1.375836 0.246448 BFGS: 1179 09:50:18 1.356833 0.244438 BFGS: 1180 09:50:18 1.337958 0.242435 BFGS: 1181 09:50:18 1.319211 0.240439 BFGS: 1182 09:50:18 1.300592 0.238450 BFGS: 1183 09:50:18 1.282101 0.236467 BFGS: 1184 09:50:18 1.263738 0.234491 BFGS: 1185 09:50:18 1.245502 0.232521 BFGS: 1186 09:50:18 1.227394 0.230557 BFGS: 1187 09:50:18 1.209413 0.228598 BFGS: 1188 09:50:19 1.191559 0.226645 BFGS: 1189 09:50:19 1.173832 0.224698 BFGS: 1190 09:50:19 1.156233 0.222755 BFGS: 1191 09:50:19 1.138761 0.220818 BFGS: 1192 09:50:19 1.121417 0.218885 BFGS: 1193 09:50:19 1.104200 0.216957 BFGS: 1194 09:50:19 1.087111 0.215033 BFGS: 1195 09:50:19 1.070149 0.213114 BFGS: 1196 09:50:19 1.053316 0.211198 BFGS: 1197 09:50:19 1.036610 0.209287 BFGS: 1198 09:50:19 1.020033 0.207379 BFGS: 1199 09:50:19 1.003584 0.205474 BFGS: 1200 09:50:19 0.987264 0.203573 BFGS: 1201 09:50:19 0.971073 0.201675 BFGS: 1202 09:50:19 0.955011 0.199780 BFGS: 1203 09:50:19 0.939079 0.197888 BFGS: 1204 09:50:19 0.923276 0.195998 BFGS: 1205 09:50:19 0.907604 0.194111 BFGS: 1206 09:50:19 0.892061 0.192227 BFGS: 1207 09:50:19 0.876650 0.190344 BFGS: 1208 09:50:19 0.861370 0.188464 BFGS: 1209 09:50:19 0.846221 0.186586 BFGS: 1210 09:50:19 0.831204 0.184710 BFGS: 1211 09:50:19 0.816319 0.182835 BFGS: 1212 09:50:20 0.801567 0.180962 BFGS: 1213 09:50:20 0.786949 0.179090 BFGS: 1214 09:50:20 0.772463 0.177220 BFGS: 1215 09:50:20 0.758112 0.175351 BFGS: 1216 09:50:20 0.743895 0.173484 BFGS: 1217 09:50:20 0.729813 0.171617 BFGS: 1218 09:50:20 0.715867 0.169751 BFGS: 1219 09:50:20 0.702056 0.167887 BFGS: 1220 09:50:20 0.688381 0.166023 BFGS: 1221 09:50:20 0.674842 0.164160 BFGS: 1222 09:50:20 0.661441 0.162299 BFGS: 1223 09:50:20 0.648177 0.160437 BFGS: 1224 09:50:20 0.635051 0.158577 BFGS: 1225 09:50:20 0.622063 0.156718 BFGS: 1226 09:50:20 0.609214 0.154859 BFGS: 1227 09:50:20 0.596503 0.153001 BFGS: 1228 09:50:20 0.583932 0.151144 BFGS: 1229 09:50:20 0.571501 0.149288 BFGS: 1230 09:50:20 0.559210 0.147433 BFGS: 1231 09:50:20 0.547060 0.145580 BFGS: 1232 09:50:20 0.535050 0.143727 BFGS: 1233 09:50:20 0.523182 0.141875 BFGS: 1234 09:50:20 0.511455 0.140025 BFGS: 1235 09:50:20 0.499869 0.138176 BFGS: 1236 09:50:21 0.488427 0.136329 BFGS: 1237 09:50:21 0.477126 0.134483 BFGS: 1238 09:50:21 0.465968 0.132639 BFGS: 1239 09:50:21 0.454954 0.130797 BFGS: 1240 09:50:21 0.444083 0.128957 BFGS: 1241 09:50:21 0.433355 0.127119 BFGS: 1242 09:50:21 0.422771 0.125283 BFGS: 1243 09:50:21 0.412331 0.123449 BFGS: 1244 09:50:21 0.402036 0.121618 BFGS: 1245 09:50:21 0.391884 0.119789 BFGS: 1246 09:50:21 0.381878 0.117963 BFGS: 1247 09:50:21 0.372016 0.116139 BFGS: 1248 09:50:21 0.362299 0.114318 BFGS: 1249 09:50:21 0.352728 0.112501 BFGS: 1250 09:50:21 0.343301 0.110686 BFGS: 1251 09:50:21 0.334020 0.108875 BFGS: 1252 09:50:21 0.324884 0.107068 BFGS: 1253 09:50:21 0.315893 0.105264 BFGS: 1254 09:50:21 0.307048 0.103464 BFGS: 1255 09:50:21 0.298348 0.101668 BFGS: 1256 09:50:21 0.289794 0.099876 BFGS: 1257 09:50:21 0.281384 0.098089 BFGS: 1258 09:50:21 0.273121 0.096306 BFGS: 1259 09:50:21 0.265002 0.094528 BFGS: 1260 09:50:22 0.257028 0.092756 BFGS: 1261 09:50:22 0.249199 0.090989 BFGS: 1262 09:50:22 0.241514 0.089227 BFGS: 1263 09:50:22 0.233974 0.087472 BFGS: 1264 09:50:22 0.226578 0.085724 BFGS: 1265 09:50:22 0.219325 0.083982 BFGS: 1266 09:50:22 0.212216 0.082247 BFGS: 1267 09:50:22 0.205250 0.080519 BFGS: 1268 09:50:22 0.198427 0.078800 BFGS: 1269 09:50:22 0.191745 0.077088 BFGS: 1270 09:50:22 0.185205 0.075386 BFGS: 1271 09:50:22 0.178806 0.073692 BFGS: 1272 09:50:22 0.172547 0.072008 BFGS: 1273 09:50:22 0.166427 0.070333 BFGS: 1274 09:50:22 0.160447 0.068669 BFGS: 1275 09:50:22 0.154604 0.067016 BFGS: 1276 09:50:22 0.148899 0.065373 BFGS: 1277 09:50:22 0.143330 0.063743 BFGS: 1278 09:50:22 0.137896 0.062124 BFGS: 1279 09:50:22 0.132597 0.060518 BFGS: 1280 09:50:22 0.127431 0.058925 BFGS: 1281 09:50:22 0.122397 0.057345 BFGS: 1282 09:50:22 0.117495 0.055779 BFGS: 1283 09:50:23 0.112722 0.054227 BFGS: 1284 09:50:23 0.108078 0.052690 BFGS: 1285 09:50:23 0.103562 0.051168 BFGS: 1286 09:50:23 0.099172 0.049661 BFGS: 1287 09:50:23 0.094906 0.048170 BFGS: 1288 09:50:23 0.090764 0.046696 BFGS: 1289 09:50:23 0.086744 0.045238 BFGS: 1290 09:50:23 0.082845 0.043797 BFGS: 1291 09:50:23 0.079065 0.042374 BFGS: 1292 09:50:23 0.075402 0.040968 BFGS: 1293 09:50:23 0.071856 0.039581 BFGS: 1294 09:50:23 0.068424 0.038212 BFGS: 1295 09:50:23 0.065105 0.036863 BFGS: 1296 09:50:23 0.061897 0.035533 BFGS: 1297 09:50:23 0.058799 0.034223 BFGS: 1298 09:50:23 0.055809 0.032933 BFGS: 1299 09:50:23 0.052925 0.031664 BFGS: 1300 09:50:23 0.050146 0.030417 BFGS: 1301 09:50:23 0.047470 0.029191 BFGS: 1302 09:50:23 0.044895 0.027988 BFGS: 1303 09:50:23 0.042420 0.026808 BFGS: 1304 09:50:23 0.040041 0.025651 BFGS: 1305 09:50:23 0.037759 0.024518 BFGS: 1306 09:50:23 0.035569 0.023410 BFGS: 1307 09:50:24 0.033472 0.022326 BFGS: 1308 09:50:24 0.031463 0.021268 BFGS: 1309 09:50:24 0.029543 0.020235 BFGS: 1310 09:50:24 0.027708 0.019229 BFGS: 1311 09:50:24 0.025956 0.018249 BFGS: 1312 09:50:24 0.024286 0.017295 BFGS: 1313 09:50:24 0.022695 0.016369 BFGS: 1314 09:50:24 0.021181 0.015470 BFGS: 1315 09:50:24 0.019742 0.014599 BFGS: 1316 09:50:24 0.018377 0.013756 BFGS: 1317 09:50:24 0.017081 0.012941 BFGS: 1318 09:50:24 0.015855 0.012154 BFGS: 1319 09:50:24 0.014695 0.011806 BFGS: 1320 09:50:24 0.013599 0.011468 BFGS: 1321 09:50:24 0.012565 0.011127 BFGS: 1322 09:50:24 0.011591 0.010784 BFGS: 1323 09:50:24 0.010675 0.010440 BFGS: 1324 09:50:24 0.009815 0.010094 BFGS: 1325 09:50:24 0.009008 0.009746 BFGS: 1326 09:50:24 0.008253 0.009397 BFGS: 1327 09:50:24 0.007548 0.009048 BFGS: 1328 09:50:24 0.006889 0.008698 BFGS: 1329 09:50:24 0.006276 0.008348 BFGS: 1330 09:50:25 0.005706 0.007999 BFGS: 1331 09:50:25 0.005178 0.007652 BFGS: 1332 09:50:25 0.004688 0.007306 BFGS: 1333 09:50:25 0.004236 0.006963 BFGS: 1334 09:50:25 0.003819 0.006623 BFGS: 1335 09:50:25 0.003435 0.006286 BFGS: 1336 09:50:25 0.003082 0.005955 BFGS: 1337 09:50:25 0.002760 0.005628 BFGS: 1338 09:50:25 0.002464 0.005307 BFGS: 1339 09:50:25 0.002195 0.004992 BFGS: 1340 09:50:25 0.001951 0.004684 BFGS: 1341 09:50:25 0.001728 0.004384 BFGS: 1342 09:50:25 0.001527 0.004092 BFGS: 1343 09:50:25 0.001346 0.003808 BFGS: 1344 09:50:25 0.001182 0.003534 BFGS: 1345 09:50:25 0.001035 0.003268 BFGS: 1346 09:50:25 0.000904 0.003013 BFGS: 1347 09:50:25 0.000786 0.002768 BFGS: 1348 09:50:25 0.000682 0.002534 BFGS: 1349 09:50:25 0.000589 0.002311 BFGS: 1350 09:50:25 0.000507 0.002099 BFGS: 1351 09:50:25 0.000434 0.001898 BFGS: 1352 09:50:25 0.000370 0.001708 BFGS: 1353 09:50:25 0.000315 0.001531 BFGS: 1354 09:50:26 0.000266 0.001364 BFGS: 1355 09:50:26 0.000224 0.001209 BFGS: 1356 09:50:26 0.000188 0.001066 BFGS: 1357 09:50:26 0.000157 0.000934 BFGS: 1358 09:50:26 0.000131 0.000812 BFGS: 1359 09:50:26 0.000108 0.000702 BFGS: 1360 09:50:26 0.000089 0.000602 BFGS: 1361 09:50:26 0.000073 0.000511 BFGS: 1362 09:50:26 0.000060 0.000431 BFGS: 1363 09:50:26 0.000049 0.000360 BFGS: 1364 09:50:26 0.000040 0.000297 BFGS: 1365 09:50:26 0.000033 0.000243 BFGS: 1366 09:50:26 0.000026 0.000196 BFGS: 1367 09:50:26 0.000022 0.000165 BFGS: 1368 09:50:26 0.000018 0.000147 BFGS: 1369 09:50:26 0.000014 0.000131 BFGS: 1370 09:50:26 0.000012 0.000117 BFGS: 1371 09:50:26 0.000010 0.000104 BFGS: 1372 09:50:26 0.000008 0.000093 BFGS: 1373 09:50:26 0.000007 0.000082 BFGS: 1374 09:50:26 0.000006 0.000073 BFGS: 1375 09:50:26 0.000005 0.000065 BFGS: 1376 09:50:26 0.000004 0.000057 BFGS: 1377 09:50:26 0.000003 0.000050 BFGS: 1378 09:50:27 0.000003 0.000044 BFGS: 1379 09:50:27 0.000002 0.000039 BFGS: 1380 09:50:27 0.000002 0.000034 BFGS: 1381 09:50:27 0.000002 0.000030 BFGS: 1382 09:50:27 0.000001 0.000026 BFGS: 1383 09:50:27 0.000001 0.000023 BFGS: 1384 09:50:27 0.000001 0.000020 BFGS: 1385 09:50:27 0.000001 0.000017 BFGS: 1386 09:50:27 0.000001 0.000015 BFGS: 1387 09:50:27 0.000001 0.000013 BFGS: 1388 09:50:27 0.000001 0.000011 BFGS: 1389 09:50:27 0.000000 0.000009 BFGS: 1390 09:50:27 0.000000 0.000008 BFGS: 1391 09:50:27 0.000000 0.000007 BFGS: 1392 09:50:27 0.000000 0.000006 BFGS: 1393 09:50:27 0.000000 0.000005 BFGS: 1394 09:50:27 0.000000 0.000004 BFGS: 1395 09:50:27 0.000000 0.000003 BFGS: 1396 09:50:27 0.000000 0.000003 BFGS: 1397 09:50:27 0.000000 0.000002 BFGS: 1398 09:50:27 0.000000 0.000002 BFGS: 1399 09:50:27 0.000000 0.000002 BFGS: 1400 09:50:27 0.000000 0.000001 BFGS: 1401 09:50:28 0.000000 0.000001 BFGS: 1402 09:50:28 0.000000 0.000001 BFGS: 1403 09:50:28 0.000000 0.000001 BFGS: 1404 09:50:28 0.000000 0.000000 BFGS: 1405 09:50:28 0.000000 0.000000 BFGS: 1406 09:50:28 0.000000 0.000000 BFGS: 1407 09:50:28 0.000000 0.000000 BFGS: 1408 09:50:28 0.000000 0.000000 BFGS: 1409 09:50:28 0.000000 0.000000 BFGS: 1410 09:50:28 0.000000 0.000000 BFGS: 1411 09:50:28 0.000000 0.000000 BFGS: 1412 09:50:28 0.000000 0.000000 BFGS: 1413 09:50:28 0.000000 0.000000 BFGS: 1414 09:50:28 0.000000 0.000000 BFGS: 1415 09:50:28 0.000000 0.000000 BFGS: 1416 09:50:28 0.000000 0.000000 BFGS: 1417 09:50:28 0.000000 0.000000 Minimization converged after 1417 steps. Maximum force component: 5.815037874014356e-09 eV/Angstrom Maximum stress component: 7.178628799956306e-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 = [[0.68304604 0.59070449 0.69725192] [0.31695396 0.40929551 0.69725192] [0.31695396 0.59070449 0.30274808] [0.68304604 0.40929551 0.30274808] [0.56695396 0.65929551 0.55274808] [0.93304604 0.84070449 0.55274808] [0.93304604 0.65929551 0.94725192] [0.56695396 0.84070449 0.94725192] [0.68304604 0.09070449 0.19725192] [0.31695396 0.90929551 0.19725192] [0.31695396 0.09070449 0.80274808] [0.68304604 0.90929551 0.80274808] [0.56695396 0.15929551 0.05274808] [0.93304604 0.34070449 0.05274808] [0.93304604 0.15929551 0.44725192] [0.56695396 0.34070449 0.44725192] [0.18304604 0.59070449 0.19725192] [0.81695396 0.40929551 0.19725192] [0.81695396 0.59070449 0.80274808] [0.18304604 0.40929551 0.80274808] [0.06695396 0.65929551 0.05274808] [0.43304604 0.84070449 0.05274808] [0.43304604 0.65929551 0.44725192] [0.06695396 0.84070449 0.44725192] [0.18304604 0.09070449 0.69725192] [0.81695396 0.90929551 0.69725192] [0.81695396 0.09070449 0.30274808] [0.18304604 0.90929551 0.30274808] [0.06695396 0.15929551 0.55274808] [0.43304604 0.34070449 0.55274808] [0.43304604 0.15929551 0.94725192] [0.06695396 0.34070449 0.94725192] [0.42027052 0.39044671 0.04315146] [0.57972948 0.60955329 0.04315146] [0.57972948 0.39044671 0.95684854] [0.42027052 0.60955329 0.95684854] [0.82972948 0.85955329 0.20684854] [0.67027052 0.64044671 0.20684854] [0.67027052 0.85955329 0.29315146] [0.82972948 0.64044671 0.29315146] [0.42027052 0.89044671 0.54315146] [0.57972948 0.10955329 0.54315146] [0.57972948 0.89044671 0.45684854] [0.42027052 0.10955329 0.45684854] [0.82972948 0.35955329 0.70684854] [0.67027052 0.14044671 0.70684854] [0.67027052 0.35955329 0.79315146] [0.82972948 0.14044671 0.79315146] [0.92027052 0.39044671 0.54315146] [0.07972948 0.60955329 0.54315146] [0.07972948 0.39044671 0.45684854] [0.92027052 0.60955329 0.45684854] [0.32972948 0.85955329 0.70684854] [0.17027052 0.64044671 0.70684854] [0.17027052 0.85955329 0.79315146] [0.32972948 0.64044671 0.79315146] [0.92027052 0.89044671 0.04315146] [0.07972948 0.10955329 0.04315146] [0.07972948 0.89044671 0.95684854] [0.92027052 0.10955329 0.95684854] [0.32972948 0.35955329 0.20684854] [0.17027052 0.14044671 0.20684854] [0.17027052 0.35955329 0.29315146] [0.32972948 0.14044671 0.29315146] [0.70598631 0.3878275 0.08693026] [0.29401369 0.6121725 0.08693026] [0.29401369 0.3878275 0.91306974] [0.70598631 0.6121725 0.91306974] [0.54401369 0.8621725 0.16306974] [0.95598631 0.6378275 0.16306974] [0.95598631 0.8621725 0.33693026] [0.54401369 0.6378275 0.33693026] [0.70598631 0.8878275 0.58693026] [0.29401369 0.1121725 0.58693026] [0.29401369 0.8878275 0.41306974] [0.70598631 0.1121725 0.41306974] [0.54401369 0.3621725 0.66306974] [0.95598631 0.1378275 0.66306974] [0.95598631 0.3621725 0.83693026] [0.54401369 0.1378275 0.83693026] [0.20598631 0.3878275 0.58693026] [0.79401369 0.6121725 0.58693026] [0.79401369 0.3878275 0.41306974] [0.20598631 0.6121725 0.41306974] [0.04401369 0.8621725 0.66306974] [0.45598631 0.6378275 0.66306974] [0.45598631 0.8621725 0.83693026] [0.04401369 0.6378275 0.83693026] [0.20598631 0.8878275 0.08693026] [0.79401369 0.1121725 0.08693026] [0.79401369 0.8878275 0.91306974] [0.20598631 0.1121725 0.91306974] [0.04401369 0.3621725 0.16306974] [0.45598631 0.1378275 0.16306974] [0.45598631 0.3621725 0.33693026] [0.04401369 0.1378275 0.33693026] [0.84042384 0.38109829 0.93927139] [0.15957616 0.61890171 0.93927139] [0.15957616 0.38109829 0.06072861] [0.84042384 0.61890171 0.06072861] [0.40957616 0.86890171 0.31072861] [0.09042384 0.63109829 0.31072861] [0.09042384 0.86890171 0.18927139] [0.40957616 0.63109829 0.18927139] [0.84042384 0.88109829 0.43927139] [0.15957616 0.11890171 0.43927139] [0.15957616 0.88109829 0.56072861] [0.84042384 0.11890171 0.56072861] [0.40957616 0.36890171 0.81072861] [0.09042384 0.13109829 0.81072861] [0.09042384 0.36890171 0.68927139] [0.40957616 0.13109829 0.68927139] [0.34042384 0.38109829 0.43927139] [0.65957616 0.61890171 0.43927139] [0.65957616 0.38109829 0.56072861] [0.34042384 0.61890171 0.56072861] [0.90957616 0.86890171 0.81072861] [0.59042384 0.63109829 0.81072861] [0.59042384 0.86890171 0.68927139] [0.90957616 0.63109829 0.68927139] [0.34042384 0.88109829 0.93927139] [0.65957616 0.11890171 0.93927139] [0.65957616 0.88109829 0.06072861] [0.34042384 0.11890171 0.06072861] [0.90957616 0.36890171 0.31072861] [0.59042384 0.13109829 0.31072861] [0.59042384 0.36890171 0.18927139] [0.90957616 0.13109829 0.18927139]] cellpar = Cell([19.623552177545886, 15.44212205143939, 38.02594440228414]) forces = [[-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.71661172e-30 2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 -2.94583110e-30] [ 1.71661172e-30 2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 -2.94583110e-30] [ 1.71661172e-30 2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 -2.94583110e-30] [ 1.71661172e-30 2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 2.94583110e-30] [-1.71661172e-30 -2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 2.21227241e-31 2.94583110e-30] [ 1.71661172e-30 -2.21227241e-31 -2.94583110e-30] [-1.71661172e-30 2.21227241e-31 -2.94583110e-30] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10] [-5.81503787e-09 8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 3.96972948e-10] [ 5.81503787e-09 -8.15963308e-10 3.96972948e-10] [-5.81503787e-09 8.15963308e-10 3.96972948e-10] [-5.81503787e-09 -8.15963308e-10 -3.96972948e-10] [ 5.81503787e-09 8.15963308e-10 -3.96972948e-10]] stress = [-7.17862880e-11 -1.41344092e-12 -3.34547837e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.3970287388200894e-12 =============================================== ==== 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 09:50:34 2112.164977 24.792729 BFGS: 1 09:50:34 2109.064150 24.747258 BFGS: 2 09:50:34 2105.988690 24.702072 BFGS: 3 09:50:34 2102.930083 24.657068 BFGS: 4 09:50:34 2099.884490 24.612198 BFGS: 5 09:50:34 2096.849877 24.567438 BFGS: 6 09:50:34 2093.825061 24.522772 BFGS: 7 09:50:34 2090.809316 24.478194 BFGS: 8 09:50:34 2087.802178 24.433697 BFGS: 9 09:50:34 2084.803332 24.389278 BFGS: 10 09:50:34 2081.812561 24.344937 BFGS: 11 09:50:34 2078.829703 24.300672 BFGS: 12 09:50:35 2075.854632 24.256483 BFGS: 13 09:50:35 2072.887245 24.212370 BFGS: 14 09:50:35 2069.927451 24.168334 BFGS: 15 09:50:35 2066.975170 24.124375 BFGS: 16 09:50:35 2064.030324 24.080493 BFGS: 17 09:50:35 2061.092839 24.036691 BFGS: 18 09:50:35 2058.162644 23.992967 BFGS: 19 09:50:35 2055.239668 23.949323 BFGS: 20 09:50:35 2052.323837 23.905760 BFGS: 21 09:50:35 2049.415082 23.862277 BFGS: 22 09:50:35 2046.513330 23.818876 BFGS: 23 09:50:35 2043.618508 23.775556 BFGS: 24 09:50:35 2040.730544 23.732317 BFGS: 25 09:50:35 2037.849364 23.689160 BFGS: 26 09:50:35 2034.974895 23.646084 BFGS: 27 09:50:36 2032.107063 23.603088 BFGS: 28 09:50:36 2029.245792 23.560172 BFGS: 29 09:50:36 2026.391008 23.517336 BFGS: 30 09:50:36 2023.542635 23.474577 BFGS: 31 09:50:36 2020.700598 23.431896 BFGS: 32 09:50:36 2017.864820 23.389290 BFGS: 33 09:50:36 2015.035225 23.346757 BFGS: 34 09:50:36 2012.211736 23.304296 BFGS: 35 09:50:36 2009.394275 23.261906 BFGS: 36 09:50:36 2006.582764 23.219583 BFGS: 37 09:50:36 2003.777124 23.177326 BFGS: 38 09:50:36 2000.977275 23.135133 BFGS: 39 09:50:36 1998.183137 23.093002 BFGS: 40 09:50:36 1995.394627 23.050931 BFGS: 41 09:50:36 1992.611664 23.008919 BFGS: 42 09:50:36 1989.834164 22.966963 BFGS: 43 09:50:36 1987.062041 22.925062 BFGS: 44 09:50:36 1984.295210 22.883215 BFGS: 45 09:50:36 1981.533585 22.841422 BFGS: 46 09:50:36 1978.777077 22.799681 BFGS: 47 09:50:36 1976.025598 22.757992 BFGS: 48 09:50:37 1973.279058 22.716354 BFGS: 49 09:50:37 1970.537368 22.674766 BFGS: 50 09:50:37 1967.800435 22.633228 BFGS: 51 09:50:37 1965.068169 22.591739 BFGS: 52 09:50:37 1962.340479 22.550300 BFGS: 53 09:50:37 1959.617271 22.508908 BFGS: 54 09:50:37 1956.898455 22.467564 BFGS: 55 09:50:37 1954.183938 22.426268 BFGS: 56 09:50:37 1951.473628 22.385019 BFGS: 57 09:50:37 1948.767434 22.343817 BFGS: 58 09:50:37 1946.065265 22.302662 BFGS: 59 09:50:37 1943.367030 22.261554 BFGS: 60 09:50:37 1940.672640 22.220494 BFGS: 61 09:50:37 1937.982006 22.179481 BFGS: 62 09:50:37 1935.295042 22.138516 BFGS: 63 09:50:37 1932.611661 22.097600 BFGS: 64 09:50:37 1929.931779 22.056734 BFGS: 65 09:50:37 1927.255314 22.015918 BFGS: 66 09:50:37 1924.582186 21.975155 BFGS: 67 09:50:37 1921.912317 21.934446 BFGS: 68 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BFGS: 1439 09:51:34 291.056546 3.109112 BFGS: 1440 09:51:34 290.618655 3.105612 BFGS: 1441 09:51:34 290.181315 3.102101 BFGS: 1442 09:51:34 289.744531 3.098580 BFGS: 1443 09:51:34 289.308309 3.095047 BFGS: 1444 09:51:34 288.872655 3.091502 BFGS: 1445 09:51:34 288.437574 3.087945 BFGS: 1446 09:51:34 288.003073 3.084376 BFGS: 1447 09:51:34 287.569157 3.080794 BFGS: 1448 09:51:34 287.135832 3.077199 BFGS: 1449 09:51:34 286.703105 3.073590 BFGS: 1450 09:51:34 286.270981 3.069968 BFGS: 1451 09:51:34 285.839466 3.066332 BFGS: 1452 09:51:34 285.408567 3.062682 BFGS: 1453 09:51:34 284.978289 3.059017 BFGS: 1454 09:51:34 284.548638 3.055338 BFGS: 1455 09:51:34 284.119621 3.051644 BFGS: 1456 09:51:34 283.691305 3.047935 BFGS: 1457 09:51:35 283.263721 3.044212 BFGS: 1458 09:51:35 282.836875 3.040474 BFGS: 1459 09:51:35 282.410772 3.036722 BFGS: 1460 09:51:35 281.985417 3.032955 BFGS: 1461 09:51:35 281.560816 3.029173 BFGS: 1462 09:51:35 281.136975 3.025377 BFGS: 1463 09:51:35 280.713897 3.021566 BFGS: 1464 09:51:35 280.291588 3.017740 BFGS: 1465 09:51:35 279.870054 3.013899 BFGS: 1466 09:51:35 279.449297 3.010045 BFGS: 1467 09:51:35 279.029322 3.006175 BFGS: 1468 09:51:35 278.610135 3.002292 BFGS: 1469 09:51:35 278.191737 2.998395 BFGS: 1470 09:51:35 277.774135 2.994483 BFGS: 1471 09:51:35 277.357330 2.990558 BFGS: 1472 09:51:35 276.941326 2.986620 BFGS: 1473 09:51:35 276.526126 2.982669 BFGS: 1474 09:51:35 276.111734 2.978705 BFGS: 1475 09:51:35 275.698153 2.974729 BFGS: 1476 09:51:35 275.285384 2.970741 BFGS: 1477 09:51:35 274.873431 2.966741 BFGS: 1478 09:51:35 274.462295 2.962730 BFGS: 1479 09:51:35 274.051980 2.958708 BFGS: 1480 09:51:35 273.642486 2.954675 BFGS: 1481 09:51:35 273.233817 2.950632 BFGS: 1482 09:51:36 272.825973 2.946580 BFGS: 1483 09:51:36 272.418957 2.942519 BFGS: 1484 09:51:36 272.012771 2.938449 BFGS: 1485 09:51:36 271.607415 2.934371 BFGS: 1486 09:51:36 271.202891 2.930285 BFGS: 1487 09:51:36 270.799201 2.926193 BFGS: 1488 09:51:36 270.396346 2.922093 BFGS: 1489 09:51:36 269.994328 2.917987 BFGS: 1490 09:51:36 269.593147 2.913876 BFGS: 1491 09:51:36 269.192806 2.909759 BFGS: 1492 09:51:36 268.793305 2.905638 BFGS: 1493 09:51:36 268.394645 2.901512 BFGS: 1494 09:51:36 267.996829 2.897383 BFGS: 1495 09:51:36 267.599857 2.893251 BFGS: 1496 09:51:36 267.203730 2.889116 BFGS: 1497 09:51:36 266.808451 2.884979 BFGS: 1498 09:51:36 266.414020 2.880841 BFGS: 1499 09:51:36 266.020439 2.876702 BFGS: 1500 09:51:36 265.627709 2.872562 BFGS: 1501 09:51:36 265.235832 2.868423 BFGS: 1502 09:51:36 264.844809 2.864284 BFGS: 1503 09:51:36 264.454641 2.860147 BFGS: 1504 09:51:36 264.065330 2.856012 BFGS: 1505 09:51:36 263.676878 2.851880 BFGS: 1506 09:51:36 263.289286 2.847751 BFGS: 1507 09:51:37 262.902556 2.843626 BFGS: 1508 09:51:37 262.516688 2.839506 BFGS: 1509 09:51:37 262.131685 2.835391 BFGS: 1510 09:51:37 261.747547 2.831283 BFGS: 1511 09:51:37 261.364276 2.827182 BFGS: 1512 09:51:37 260.981874 2.823088 BFGS: 1513 09:51:37 260.600341 2.819004 BFGS: 1514 09:51:37 260.219679 2.814928 BFGS: 1515 09:51:37 259.839888 2.810864 BFGS: 1516 09:51:37 259.460970 2.806810 BFGS: 1517 09:51:37 259.082924 2.802768 BFGS: 1518 09:51:37 258.705753 2.798740 BFGS: 1519 09:51:37 258.329456 2.794725 BFGS: 1520 09:51:37 257.954034 2.790724 BFGS: 1521 09:51:37 257.579486 2.786738 BFGS: 1522 09:51:37 257.205813 2.782768 BFGS: 1523 09:51:37 256.833015 2.778815 BFGS: 1524 09:51:37 256.461090 2.774877 BFGS: 1525 09:51:37 256.090039 2.770957 BFGS: 1526 09:51:37 255.719860 2.767053 BFGS: 1527 09:51:37 255.350553 2.763167 BFGS: 1528 09:51:37 254.982116 2.759297 BFGS: 1529 09:51:37 254.614548 2.755444 BFGS: 1530 09:51:37 254.247847 2.751608 BFGS: 1531 09:51:37 253.882011 2.747788 BFGS: 1532 09:51:38 253.517038 2.743985 BFGS: 1533 09:51:38 253.152926 2.740199 BFGS: 1534 09:51:38 252.789672 2.736429 BFGS: 1535 09:51:38 252.427273 2.732677 BFGS: 1536 09:51:38 252.065727 2.728942 BFGS: 1537 09:51:38 251.705029 2.725225 BFGS: 1538 09:51:38 251.345177 2.721526 BFGS: 1539 09:51:38 250.986166 2.717845 BFGS: 1540 09:51:38 250.627993 2.714182 BFGS: 1541 09:51:38 250.270653 2.710537 BFGS: 1542 09:51:38 249.914141 2.706909 BFGS: 1543 09:51:38 249.558454 2.703298 BFGS: 1544 09:51:38 249.203585 2.699704 BFGS: 1545 09:51:38 248.849531 2.696126 BFGS: 1546 09:51:38 248.496287 2.692565 BFGS: 1547 09:51:38 248.143846 2.689019 BFGS: 1548 09:51:38 247.792205 2.685490 BFGS: 1549 09:51:38 247.441358 2.681978 BFGS: 1550 09:51:38 247.091299 2.678484 BFGS: 1551 09:51:38 246.742023 2.675006 BFGS: 1552 09:51:38 246.393525 2.671547 BFGS: 1553 09:51:38 246.045799 2.668106 BFGS: 1554 09:51:38 245.698841 2.664683 BFGS: 1555 09:51:39 245.352644 2.661278 BFGS: 1556 09:51:39 245.007203 2.657891 BFGS: 1557 09:51:39 244.662513 2.654520 BFGS: 1558 09:51:39 244.318570 2.651164 BFGS: 1559 09:51:39 243.975369 2.647822 BFGS: 1560 09:51:39 243.632905 2.644491 BFGS: 1561 09:51:39 243.291175 2.641171 BFGS: 1562 09:51:39 242.950175 2.637859 BFGS: 1563 09:51:39 242.609902 2.634553 BFGS: 1564 09:51:39 242.270355 2.631250 BFGS: 1565 09:51:39 241.931531 2.627949 BFGS: 1566 09:51:39 241.593429 2.624650 BFGS: 1567 09:51:39 241.256047 2.621350 BFGS: 1568 09:51:39 240.919385 2.618051 BFGS: 1569 09:51:39 240.583441 2.614750 BFGS: 1570 09:51:39 240.248216 2.611448 BFGS: 1571 09:51:39 239.913708 2.608145 BFGS: 1572 09:51:39 239.579917 2.604841 BFGS: 1573 09:51:39 239.246843 2.601535 BFGS: 1574 09:51:39 238.914485 2.598227 BFGS: 1575 09:51:39 238.582843 2.594918 BFGS: 1576 09:51:39 238.251916 2.591607 BFGS: 1577 09:51:40 237.921705 2.588295 BFGS: 1578 09:51:40 237.592210 2.584981 BFGS: 1579 09:51:40 237.263429 2.581664 BFGS: 1580 09:51:40 236.935363 2.578346 BFGS: 1581 09:51:40 236.608012 2.575027 BFGS: 1582 09:51:40 236.281374 2.571705 BFGS: 1583 09:51:40 235.955450 2.568382 BFGS: 1584 09:51:40 235.630240 2.565058 BFGS: 1585 09:51:40 235.305742 2.561731 BFGS: 1586 09:51:40 234.981957 2.558403 BFGS: 1587 09:51:40 234.658883 2.555074 BFGS: 1588 09:51:40 234.336520 2.551744 BFGS: 1589 09:51:40 234.014866 2.548412 BFGS: 1590 09:51:40 233.693922 2.545079 BFGS: 1591 09:51:40 233.373686 2.541746 BFGS: 1592 09:51:40 233.054157 2.538411 BFGS: 1593 09:51:40 232.735334 2.535076 BFGS: 1594 09:51:40 232.417215 2.531740 BFGS: 1595 09:51:40 232.099799 2.528404 BFGS: 1596 09:51:40 231.783084 2.525068 BFGS: 1597 09:51:40 231.467069 2.521731 BFGS: 1598 09:51:40 231.151751 2.518395 BFGS: 1599 09:51:40 230.837130 2.515059 BFGS: 1600 09:51:40 230.523202 2.511724 BFGS: 1601 09:51:41 230.209965 2.508390 BFGS: 1602 09:51:41 229.897418 2.505056 BFGS: 1603 09:51:41 229.585557 2.501724 BFGS: 1604 09:51:41 229.274381 2.498394 BFGS: 1605 09:51:41 228.963885 2.495065 BFGS: 1606 09:51:41 228.654068 2.491738 BFGS: 1607 09:51:41 228.344925 2.488413 BFGS: 1608 09:51:41 228.036455 2.485091 BFGS: 1609 09:51:41 227.728653 2.481771 BFGS: 1610 09:51:41 227.421515 2.478455 BFGS: 1611 09:51:41 227.115039 2.475141 BFGS: 1612 09:51:41 226.809221 2.471831 BFGS: 1613 09:51:41 226.504056 2.468524 BFGS: 1614 09:51:41 226.199540 2.465221 BFGS: 1615 09:51:41 225.895669 2.461922 BFGS: 1616 09:51:41 225.592439 2.458626 BFGS: 1617 09:51:41 225.289845 2.455335 BFGS: 1618 09:51:41 224.987883 2.452048 BFGS: 1619 09:51:41 224.686547 2.448765 BFGS: 1620 09:51:41 224.385834 2.445487 BFGS: 1621 09:51:41 224.085738 2.442213 BFGS: 1622 09:51:41 223.786255 2.438943 BFGS: 1623 09:51:41 223.487378 2.435677 BFGS: 1624 09:51:41 223.189104 2.432416 BFGS: 1625 09:51:42 222.891427 2.429158 BFGS: 1626 09:51:42 222.594342 2.425905 BFGS: 1627 09:51:42 222.297844 2.422655 BFGS: 1628 09:51:42 222.001928 2.419410 BFGS: 1629 09:51:42 221.706588 2.416168 BFGS: 1630 09:51:42 221.411819 2.412929 BFGS: 1631 09:51:42 221.117617 2.409694 BFGS: 1632 09:51:42 220.823976 2.406462 BFGS: 1633 09:51:42 220.530890 2.403234 BFGS: 1634 09:51:42 220.238356 2.400009 BFGS: 1635 09:51:42 219.946367 2.396788 BFGS: 1636 09:51:42 219.654919 2.393570 BFGS: 1637 09:51:42 219.364008 2.390355 BFGS: 1638 09:51:42 219.073627 2.387144 BFGS: 1639 09:51:42 218.783773 2.383936 BFGS: 1640 09:51:42 218.494440 2.380731 BFGS: 1641 09:51:42 218.205625 2.377529 BFGS: 1642 09:51:42 217.917322 2.374331 BFGS: 1643 09:51:42 217.629528 2.371136 BFGS: 1644 09:51:42 217.342237 2.367944 BFGS: 1645 09:51:42 217.055447 2.364756 BFGS: 1646 09:51:42 216.769152 2.361570 BFGS: 1647 09:51:42 216.483349 2.358388 BFGS: 1648 09:51:42 216.198034 2.355208 BFGS: 1649 09:51:43 215.913204 2.352032 BFGS: 1650 09:51:43 215.628854 2.348858 BFGS: 1651 09:51:43 215.344982 2.345687 BFGS: 1652 09:51:43 215.061583 2.342519 BFGS: 1653 09:51:43 214.778655 2.339353 BFGS: 1654 09:51:43 214.496194 2.336190 BFGS: 1655 09:51:43 214.214196 2.333030 BFGS: 1656 09:51:43 213.932659 2.329872 BFGS: 1657 09:51:43 213.651579 2.326717 BFGS: 1658 09:51:43 213.370953 2.323563 BFGS: 1659 09:51:43 213.090778 2.320413 BFGS: 1660 09:51:43 212.811050 2.317264 BFGS: 1661 09:51:43 212.531766 2.314118 BFGS: 1662 09:51:43 212.252922 2.310974 BFGS: 1663 09:51:43 211.974516 2.307832 BFGS: 1664 09:51:43 211.696545 2.304691 BFGS: 1665 09:51:43 211.419005 2.301553 BFGS: 1666 09:51:43 211.141893 2.298416 BFGS: 1667 09:51:43 210.865205 2.295281 BFGS: 1668 09:51:43 210.588940 2.292148 BFGS: 1669 09:51:43 210.313094 2.289016 BFGS: 1670 09:51:43 210.037664 2.285885 BFGS: 1671 09:51:43 209.762648 2.282755 BFGS: 1672 09:51:43 209.488042 2.279627 BFGS: 1673 09:51:44 209.213845 2.276499 BFGS: 1674 09:51:44 208.940053 2.273372 BFGS: 1675 09:51:44 208.666665 2.270246 BFGS: 1676 09:51:44 208.393678 2.267120 BFGS: 1677 09:51:44 208.121090 2.263995 BFGS: 1678 09:51:44 207.848899 2.260870 BFGS: 1679 09:51:44 207.577104 2.257744 BFGS: 1680 09:51:44 207.305701 2.254619 BFGS: 1681 09:51:44 207.034691 2.251493 BFGS: 1682 09:51:44 206.764071 2.248367 BFGS: 1683 09:51:44 206.493840 2.245240 BFGS: 1684 09:51:44 206.223996 2.242112 BFGS: 1685 09:51:44 205.954539 2.238984 BFGS: 1686 09:51:44 205.685467 2.235854 BFGS: 1687 09:51:44 205.416780 2.232723 BFGS: 1688 09:51:44 205.148476 2.229591 BFGS: 1689 09:51:44 204.880554 2.226457 BFGS: 1690 09:51:44 204.613015 2.223322 BFGS: 1691 09:51:44 204.345856 2.220184 BFGS: 1692 09:51:45 204.079078 2.217045 BFGS: 1693 09:51:45 203.812680 2.213904 BFGS: 1694 09:51:45 203.546661 2.210761 BFGS: 1695 09:51:45 203.281021 2.207615 BFGS: 1696 09:51:45 203.015759 2.204468 BFGS: 1697 09:51:45 202.750875 2.201317 BFGS: 1698 09:51:45 202.486368 2.198165 BFGS: 1699 09:51:45 202.222239 2.195010 BFGS: 1700 09:51:45 201.958486 2.191852 BFGS: 1701 09:51:45 201.695109 2.188692 BFGS: 1702 09:51:45 201.432108 2.185529 BFGS: 1703 09:51:45 201.169482 2.182363 BFGS: 1704 09:51:45 200.907232 2.179194 BFGS: 1705 09:51:45 200.645357 2.176022 BFGS: 1706 09:51:45 200.383856 2.172848 BFGS: 1707 09:51:45 200.122730 2.169670 BFGS: 1708 09:51:45 199.861978 2.166489 BFGS: 1709 09:51:45 199.601599 2.163305 BFGS: 1710 09:51:45 199.341594 2.160118 BFGS: 1711 09:51:45 199.081963 2.156928 BFGS: 1712 09:51:45 198.822705 2.153734 BFGS: 1713 09:51:45 198.563820 2.150537 BFGS: 1714 09:51:46 198.305308 2.147337 BFGS: 1715 09:51:46 198.047169 2.144133 BFGS: 1716 09:51:46 197.789402 2.140926 BFGS: 1717 09:51:46 197.532009 2.137714 BFGS: 1718 09:51:46 197.274988 2.134500 BFGS: 1719 09:51:46 197.018340 2.131281 BFGS: 1720 09:51:46 196.762065 2.128059 BFGS: 1721 09:51:46 196.506162 2.124833 BFGS: 1722 09:51:46 196.250633 2.121603 BFGS: 1723 09:51:46 195.995476 2.118369 BFGS: 1724 09:51:46 195.740692 2.115132 BFGS: 1725 09:51:46 195.486282 2.111890 BFGS: 1726 09:51:46 195.232244 2.108644 BFGS: 1727 09:51:46 194.978579 2.105395 BFGS: 1728 09:51:46 194.725286 2.102141 BFGS: 1729 09:51:46 194.472367 2.098884 BFGS: 1730 09:51:46 194.219820 2.095622 BFGS: 1731 09:51:46 193.967646 2.092357 BFGS: 1732 09:51:46 193.715844 2.089088 BFGS: 1733 09:51:46 193.464414 2.085815 BFGS: 1734 09:51:46 193.213356 2.082539 BFGS: 1735 09:51:46 192.962670 2.079258 BFGS: 1736 09:51:46 192.712356 2.075975 BFGS: 1737 09:51:47 192.462413 2.072687 BFGS: 1738 09:51:47 192.212841 2.069396 BFGS: 1739 09:51:47 191.963640 2.066102 BFGS: 1740 09:51:47 191.714810 2.062805 BFGS: 1741 09:51:47 191.466350 2.059504 BFGS: 1742 09:51:47 191.218259 2.056200 BFGS: 1743 09:51:47 190.970539 2.052894 BFGS: 1744 09:51:47 190.723187 2.049584 BFGS: 1745 09:51:47 190.476205 2.046272 BFGS: 1746 09:51:47 190.229591 2.042956 BFGS: 1747 09:51:47 189.983345 2.039639 BFGS: 1748 09:51:47 189.737467 2.036319 BFGS: 1749 09:51:47 189.491957 2.032997 BFGS: 1750 09:51:47 189.246813 2.029672 BFGS: 1751 09:51:47 189.002036 2.026346 BFGS: 1752 09:51:47 188.757625 2.023018 BFGS: 1753 09:51:47 188.513580 2.019688 BFGS: 1754 09:51:47 188.269900 2.016356 BFGS: 1755 09:51:47 188.026585 2.013023 BFGS: 1756 09:51:47 187.783634 2.009689 BFGS: 1757 09:51:47 187.541047 2.006353 BFGS: 1758 09:51:47 187.298824 2.003017 BFGS: 1759 09:51:47 187.056963 1.999680 BFGS: 1760 09:51:47 186.815466 1.996343 BFGS: 1761 09:51:48 186.574330 1.993005 BFGS: 1762 09:51:48 186.333556 1.989666 BFGS: 1763 09:51:48 186.093143 1.986328 BFGS: 1764 09:51:48 185.853091 1.982990 BFGS: 1765 09:51:48 185.613399 1.979652 BFGS: 1766 09:51:48 185.374067 1.976314 BFGS: 1767 09:51:48 185.135094 1.972978 BFGS: 1768 09:51:48 184.896480 1.969642 BFGS: 1769 09:51:48 184.658225 1.966307 BFGS: 1770 09:51:48 184.420327 1.962973 BFGS: 1771 09:51:48 184.182787 1.959641 BFGS: 1772 09:51:48 183.945605 1.956311 BFGS: 1773 09:51:48 183.708778 1.952982 BFGS: 1774 09:51:48 183.472308 1.949655 BFGS: 1775 09:51:48 183.236193 1.946331 BFGS: 1776 09:51:48 183.000434 1.943009 BFGS: 1777 09:51:48 182.765029 1.939690 BFGS: 1778 09:51:48 182.529979 1.936373 BFGS: 1779 09:51:48 182.295283 1.933060 BFGS: 1780 09:51:48 182.060940 1.929750 BFGS: 1781 09:51:48 181.826950 1.926443 BFGS: 1782 09:51:48 181.593312 1.923141 BFGS: 1783 09:51:48 181.360027 1.919842 BFGS: 1784 09:51:49 181.127093 1.916547 BFGS: 1785 09:51:49 180.894511 1.913257 BFGS: 1786 09:51:49 180.662279 1.909972 BFGS: 1787 09:51:49 180.430398 1.906691 BFGS: 1788 09:51:49 180.198866 1.903416 BFGS: 1789 09:51:49 179.967684 1.900145 BFGS: 1790 09:51:49 179.736851 1.896881 BFGS: 1791 09:51:49 179.506367 1.893622 BFGS: 1792 09:51:49 179.276231 1.890370 BFGS: 1793 09:51:49 179.046443 1.887123 BFGS: 1794 09:51:49 178.817003 1.883884 BFGS: 1795 09:51:49 178.587909 1.880651 BFGS: 1796 09:51:49 178.359162 1.877425 BFGS: 1797 09:51:49 178.130760 1.874207 BFGS: 1798 09:51:49 177.902705 1.870997 BFGS: 1799 09:51:49 177.674995 1.867794 BFGS: 1800 09:51:49 177.447629 1.864600 BFGS: 1801 09:51:49 177.220608 1.861414 BFGS: 1802 09:51:49 176.993931 1.858236 BFGS: 1803 09:51:49 176.767597 1.855068 BFGS: 1804 09:51:49 176.541606 1.851909 BFGS: 1805 09:51:49 176.315958 1.848760 BFGS: 1806 09:51:49 176.090652 1.845620 BFGS: 1807 09:51:50 175.865687 1.842491 BFGS: 1808 09:51:50 175.641064 1.839372 BFGS: 1809 09:51:50 175.416780 1.836263 BFGS: 1810 09:51:50 175.192837 1.833166 BFGS: 1811 09:51:50 174.969234 1.830080 BFGS: 1812 09:51:50 174.745969 1.827005 BFGS: 1813 09:51:50 174.523042 1.823942 BFGS: 1814 09:51:50 174.300453 1.820891 BFGS: 1815 09:51:50 174.078201 1.817852 BFGS: 1816 09:51:50 173.856286 1.814826 BFGS: 1817 09:51:50 173.634706 1.811812 BFGS: 1818 09:51:50 173.413461 1.808812 BFGS: 1819 09:51:50 173.192550 1.805824 BFGS: 1820 09:51:50 172.971973 1.802850 BFGS: 1821 09:51:50 172.751729 1.799889 BFGS: 1822 09:51:50 172.531816 1.796942 BFGS: 1823 09:51:50 172.312235 1.794008 BFGS: 1824 09:51:50 172.092983 1.791088 BFGS: 1825 09:51:50 171.874061 1.788183 BFGS: 1826 09:51:50 171.655467 1.785291 BFGS: 1827 09:51:50 171.437200 1.782413 BFGS: 1828 09:51:50 171.219260 1.779549 BFGS: 1829 09:51:50 171.001645 1.776699 BFGS: 1830 09:51:51 170.784354 1.773863 BFGS: 1831 09:51:51 170.567386 1.771041 BFGS: 1832 09:51:51 170.350739 1.768233 BFGS: 1833 09:51:51 170.134414 1.765438 BFGS: 1834 09:51:51 169.918408 1.762657 BFGS: 1835 09:51:51 169.702721 1.759889 BFGS: 1836 09:51:51 169.487350 1.757135 BFGS: 1837 09:51:51 169.272296 1.754394 BFGS: 1838 09:51:51 169.057556 1.751665 BFGS: 1839 09:51:51 168.843130 1.748950 BFGS: 1840 09:51:51 168.629016 1.746247 BFGS: 1841 09:51:51 168.415212 1.743558 BFGS: 1842 09:51:51 168.201719 1.740880 BFGS: 1843 09:51:51 167.988533 1.738216 BFGS: 1844 09:51:51 167.775654 1.735564 BFGS: 1845 09:51:51 167.563081 1.732924 BFGS: 1846 09:51:51 167.350811 1.730298 BFGS: 1847 09:51:51 167.138845 1.727684 BFGS: 1848 09:51:51 166.927180 1.725084 BFGS: 1849 09:51:51 166.715815 1.722496 BFGS: 1850 09:51:51 166.504748 1.719923 BFGS: 1851 09:51:51 166.293978 1.717363 BFGS: 1852 09:51:51 166.083504 1.714816 BFGS: 1853 09:51:52 165.873324 1.712284 BFGS: 1854 09:51:52 165.663436 1.709766 BFGS: 1855 09:51:52 165.453839 1.707263 BFGS: 1856 09:51:52 165.244531 1.704775 BFGS: 1857 09:51:52 165.035510 1.702301 BFGS: 1858 09:51:52 164.826776 1.699843 BFGS: 1859 09:51:52 164.618325 1.697400 BFGS: 1860 09:51:52 164.410156 1.694972 BFGS: 1861 09:51:52 164.202268 1.692561 BFGS: 1862 09:51:52 163.994658 1.690165 BFGS: 1863 09:51:52 163.787325 1.687785 BFGS: 1864 09:51:52 163.580267 1.685421 BFGS: 1865 09:51:52 163.373481 1.683073 BFGS: 1866 09:51:52 163.166965 1.680742 BFGS: 1867 09:51:52 162.960718 1.678426 BFGS: 1868 09:51:52 162.754738 1.676127 BFGS: 1869 09:51:52 162.549022 1.673844 BFGS: 1870 09:51:52 162.343567 1.671577 BFGS: 1871 09:51:52 162.138373 1.669326 BFGS: 1872 09:51:52 161.933436 1.667091 BFGS: 1873 09:51:52 161.728755 1.664871 BFGS: 1874 09:51:52 161.524327 1.662667 BFGS: 1875 09:51:52 161.320149 1.660478 BFGS: 1876 09:51:53 161.116220 1.658304 BFGS: 1877 09:51:53 160.912538 1.656144 BFGS: 1878 09:51:53 160.709099 1.654000 BFGS: 1879 09:51:53 160.505902 1.651869 BFGS: 1880 09:51:53 160.302945 1.649753 BFGS: 1881 09:51:53 160.100224 1.647650 BFGS: 1882 09:51:53 159.897739 1.645561 BFGS: 1883 09:51:53 159.695486 1.643485 BFGS: 1884 09:51:53 159.493464 1.641423 BFGS: 1885 09:51:53 159.291669 1.639373 BFGS: 1886 09:51:53 159.090101 1.637337 BFGS: 1887 09:51:53 158.888756 1.635314 BFGS: 1888 09:51:53 158.687633 1.633304 BFGS: 1889 09:51:53 158.486729 1.631306 BFGS: 1890 09:51:53 158.286041 1.629322 BFGS: 1891 09:51:53 158.085569 1.627350 BFGS: 1892 09:51:53 157.885309 1.625392 BFGS: 1893 09:51:53 157.685260 1.623447 BFGS: 1894 09:51:53 157.485418 1.621515 BFGS: 1895 09:51:53 157.285783 1.619596 BFGS: 1896 09:51:53 157.086350 1.617692 BFGS: 1897 09:51:53 156.887120 1.615800 BFGS: 1898 09:51:53 156.688088 1.613923 BFGS: 1899 09:51:54 156.489253 1.612060 BFGS: 1900 09:51:54 156.290612 1.610212 BFGS: 1901 09:51:54 156.092164 1.608377 BFGS: 1902 09:51:54 155.893905 1.606558 BFGS: 1903 09:51:54 155.695833 1.604753 BFGS: 1904 09:51:54 155.497946 1.602964 BFGS: 1905 09:51:54 155.300242 1.601190 BFGS: 1906 09:51:54 155.102717 1.599431 BFGS: 1907 09:51:54 154.905370 1.597688 BFGS: 1908 09:51:54 154.708198 1.595961 BFGS: 1909 09:51:54 154.511197 1.594250 BFGS: 1910 09:51:54 154.314367 1.592555 BFGS: 1911 09:51:54 154.117703 1.590876 BFGS: 1912 09:51:54 153.921204 1.589214 BFGS: 1913 09:51:54 153.724866 1.587568 BFGS: 1914 09:51:54 153.528686 1.585939 BFGS: 1915 09:51:54 153.332663 1.584326 BFGS: 1916 09:51:54 153.136793 1.582730 BFGS: 1917 09:51:54 152.941073 1.581150 BFGS: 1918 09:51:54 152.745500 1.579587 BFGS: 1919 09:51:54 152.550072 1.578041 BFGS: 1920 09:51:54 152.354786 1.576510 BFGS: 1921 09:51:54 152.159639 1.574995 BFGS: 1922 09:51:55 151.964628 1.573496 BFGS: 1923 09:51:55 151.769750 1.572011 BFGS: 1924 09:51:55 151.575003 1.570541 BFGS: 1925 09:51:55 151.380384 1.569086 BFGS: 1926 09:51:55 151.185890 1.567644 BFGS: 1927 09:51:55 150.991520 1.566215 BFGS: 1928 09:51:55 150.797270 1.564799 BFGS: 1929 09:51:55 150.603139 1.563395 BFGS: 1930 09:51:55 150.409124 1.562002 BFGS: 1931 09:51:55 150.215223 1.560620 BFGS: 1932 09:51:55 150.021434 1.559249 BFGS: 1933 09:51:55 149.827756 1.557888 BFGS: 1934 09:51:55 149.634187 1.556537 BFGS: 1935 09:51:55 149.440724 1.555196 BFGS: 1936 09:51:55 149.247367 1.553865 BFGS: 1937 09:51:55 149.054113 1.552542 BFGS: 1938 09:51:55 148.860961 1.551230 BFGS: 1939 09:51:55 148.667910 1.549926 BFGS: 1940 09:51:55 148.474957 1.548632 BFGS: 1941 09:51:55 148.282102 1.547346 BFGS: 1942 09:51:55 148.089343 1.546070 BFGS: 1943 09:51:55 147.896678 1.544802 BFGS: 1944 09:51:55 147.704106 1.543543 BFGS: 1945 09:51:56 147.511626 1.542293 BFGS: 1946 09:51:56 147.319235 1.541051 BFGS: 1947 09:51:56 147.126934 1.539818 BFGS: 1948 09:51:56 146.934721 1.538593 BFGS: 1949 09:51:56 146.742594 1.537376 BFGS: 1950 09:51:56 146.550552 1.536168 BFGS: 1951 09:51:56 146.358593 1.534968 BFGS: 1952 09:51:56 146.166718 1.533776 BFGS: 1953 09:51:56 145.974924 1.532592 BFGS: 1954 09:51:56 145.783211 1.531416 BFGS: 1955 09:51:56 145.591576 1.530248 BFGS: 1956 09:51:56 145.400020 1.529088 BFGS: 1957 09:51:56 145.208542 1.527936 BFGS: 1958 09:51:56 145.017139 1.526791 BFGS: 1959 09:51:56 144.825812 1.525654 BFGS: 1960 09:51:56 144.634559 1.524525 BFGS: 1961 09:51:56 144.443379 1.523403 BFGS: 1962 09:51:56 144.252271 1.522289 BFGS: 1963 09:51:56 144.061236 1.521182 BFGS: 1964 09:51:56 143.870270 1.520083 BFGS: 1965 09:51:56 143.679375 1.518991 BFGS: 1966 09:51:56 143.488549 1.517906 BFGS: 1967 09:51:56 143.297791 1.516828 BFGS: 1968 09:51:57 143.107101 1.515758 BFGS: 1969 09:51:57 142.916478 1.514694 BFGS: 1970 09:51:57 142.725921 1.513638 BFGS: 1971 09:51:57 142.535429 1.512589 BFGS: 1972 09:51:57 142.345003 1.511546 BFGS: 1973 09:51:57 142.154641 1.510510 BFGS: 1974 09:51:57 141.964342 1.509482 BFGS: 1975 09:51:57 141.774107 1.508459 BFGS: 1976 09:51:57 141.583935 1.507444 BFGS: 1977 09:51:57 141.393825 1.506435 BFGS: 1978 09:51:57 141.203776 1.505433 BFGS: 1979 09:51:57 141.013790 1.504437 BFGS: 1980 09:51:57 140.823864 1.503448 BFGS: 1981 09:51:57 140.633998 1.502465 BFGS: 1982 09:51:57 140.444193 1.501488 BFGS: 1983 09:51:57 140.254448 1.500517 BFGS: 1984 09:51:57 140.064763 1.499553 BFGS: 1985 09:51:57 139.875136 1.498595 BFGS: 1986 09:51:57 139.685569 1.497643 BFGS: 1987 09:51:57 139.496061 1.496697 BFGS: 1988 09:51:57 139.306611 1.495756 BFGS: 1989 09:51:57 139.117219 1.494822 BFGS: 1990 09:51:57 138.927886 1.493893 BFGS: 1991 09:51:58 138.738611 1.492971 BFGS: 1992 09:51:58 138.549394 1.492053 BFGS: 1993 09:51:58 138.360235 1.491142 BFGS: 1994 09:51:58 138.171133 1.490236 BFGS: 1995 09:51:58 137.982090 1.489335 BFGS: 1996 09:51:58 137.793104 1.488439 BFGS: 1997 09:51:58 137.604175 1.487549 BFGS: 1998 09:51:58 137.415304 1.486664 BFGS: 1999 09:51:58 137.226491 1.485785 BFGS: 2000 09:51:58 137.037736 1.484910 BFGS: 2001 09:51:58 136.849038 1.484040 BFGS: 2002 09:51:58 136.660398 1.483176 BFGS: 2003 09:51:58 136.471817 1.482316 BFGS: 2004 09:51:58 136.283293 1.481461 BFGS: 2005 09:51:58 136.094827 1.480610 BFGS: 2006 09:51:58 135.906419 1.479764 BFGS: 2007 09:51:58 135.718070 1.478923 BFGS: 2008 09:51:58 135.529779 1.478086 BFGS: 2009 09:51:58 135.341548 1.477254 BFGS: 2010 09:51:58 135.153375 1.476426 BFGS: 2011 09:51:58 134.965261 1.475602 BFGS: 2012 09:51:58 134.777207 1.474782 BFGS: 2013 09:51:58 134.589212 1.473966 BFGS: 2014 09:51:59 134.401277 1.473155 BFGS: 2015 09:51:59 134.213402 1.472347 BFGS: 2016 09:51:59 134.025587 1.471543 BFGS: 2017 09:51:59 133.837833 1.470743 BFGS: 2018 09:51:59 133.650140 1.469947 BFGS: 2019 09:51:59 133.462509 1.469154 BFGS: 2020 09:51:59 133.274938 1.468365 BFGS: 2021 09:51:59 133.087430 1.467579 BFGS: 2022 09:51:59 132.899984 1.466797 BFGS: 2023 09:51:59 132.712600 1.466018 BFGS: 2024 09:51:59 132.525280 1.465242 BFGS: 2025 09:51:59 132.338022 1.464469 BFGS: 2026 09:51:59 132.150829 1.463700 BFGS: 2027 09:51:59 131.963699 1.462933 BFGS: 2028 09:51:59 131.776634 1.462170 BFGS: 2029 09:51:59 131.589633 1.461409 BFGS: 2030 09:51:59 131.402698 1.460651 BFGS: 2031 09:51:59 131.215828 1.459896 BFGS: 2032 09:51:59 131.029025 1.459143 BFGS: 2033 09:51:59 130.842288 1.458394 BFGS: 2034 09:51:59 130.655617 1.457646 BFGS: 2035 09:51:59 130.469014 1.456901 BFGS: 2036 09:51:59 130.282479 1.456159 BFGS: 2037 09:52:00 130.096013 1.455419 BFGS: 2038 09:52:00 129.909615 1.454681 BFGS: 2039 09:52:00 129.723286 1.453945 BFGS: 2040 09:52:00 129.537027 1.453211 BFGS: 2041 09:52:00 129.350838 1.452479 BFGS: 2042 09:52:00 129.164719 1.451750 BFGS: 2043 09:52:00 128.978672 1.451022 BFGS: 2044 09:52:00 128.792697 1.450296 BFGS: 2045 09:52:00 128.606793 1.449572 BFGS: 2046 09:52:00 128.420963 1.448850 BFGS: 2047 09:52:00 128.235205 1.448129 BFGS: 2048 09:52:00 128.049521 1.447410 BFGS: 2049 09:52:00 127.863912 1.446692 BFGS: 2050 09:52:00 127.678377 1.445976 BFGS: 2051 09:52:00 127.492918 1.445261 BFGS: 2052 09:52:00 127.307534 1.444548 BFGS: 2053 09:52:00 127.122227 1.443836 BFGS: 2054 09:52:00 126.936997 1.443125 BFGS: 2055 09:52:00 126.751844 1.442415 BFGS: 2056 09:52:00 126.566769 1.441706 BFGS: 2057 09:52:00 126.381774 1.440999 BFGS: 2058 09:52:00 126.196857 1.440292 BFGS: 2059 09:52:00 126.012020 1.439586 BFGS: 2060 09:52:01 125.827263 1.438881 BFGS: 2061 09:52:01 125.642588 1.438177 BFGS: 2062 09:52:01 125.457994 1.437474 BFGS: 2063 09:52:01 125.273482 1.436772 BFGS: 2064 09:52:01 125.089053 1.436070 BFGS: 2065 09:52:01 124.904708 1.435368 BFGS: 2066 09:52:01 124.720446 1.434668 BFGS: 2067 09:52:01 124.536269 1.433967 BFGS: 2068 09:52:01 124.352178 1.433267 BFGS: 2069 09:52:01 124.168172 1.432568 BFGS: 2070 09:52:01 123.984252 1.431869 BFGS: 2071 09:52:01 123.800420 1.431170 BFGS: 2072 09:52:01 123.616676 1.430471 BFGS: 2073 09:52:01 123.433020 1.429773 BFGS: 2074 09:52:01 123.249453 1.429074 BFGS: 2075 09:52:01 123.065975 1.428376 BFGS: 2076 09:52:01 122.882589 1.427677 BFGS: 2077 09:52:01 122.699293 1.426979 BFGS: 2078 09:52:01 122.516088 1.426280 BFGS: 2079 09:52:01 122.332977 1.425582 BFGS: 2080 09:52:01 122.149958 1.424883 BFGS: 2081 09:52:01 121.967033 1.424184 BFGS: 2082 09:52:01 121.784202 1.423484 BFGS: 2083 09:52:02 121.601467 1.422785 BFGS: 2084 09:52:02 121.418827 1.422084 BFGS: 2085 09:52:02 121.236284 1.421384 BFGS: 2086 09:52:02 121.053838 1.420683 BFGS: 2087 09:52:02 120.871489 1.419981 BFGS: 2088 09:52:02 120.689240 1.419279 BFGS: 2089 09:52:02 120.507090 1.418576 BFGS: 2090 09:52:02 120.325040 1.417872 BFGS: 2091 09:52:02 120.143090 1.417168 BFGS: 2092 09:52:02 119.961242 1.416463 BFGS: 2093 09:52:02 119.779497 1.415756 BFGS: 2094 09:52:02 119.597854 1.415050 BFGS: 2095 09:52:02 119.416316 1.414342 BFGS: 2096 09:52:02 119.234881 1.413633 BFGS: 2097 09:52:02 119.053552 1.412923 BFGS: 2098 09:52:02 118.872329 1.412212 BFGS: 2099 09:52:02 118.691213 1.411500 BFGS: 2100 09:52:02 118.510205 1.410787 BFGS: 2101 09:52:02 118.329305 1.410072 BFGS: 2102 09:52:02 118.148514 1.409357 BFGS: 2103 09:52:02 117.967833 1.408640 BFGS: 2104 09:52:02 117.787262 1.407921 BFGS: 2105 09:52:02 117.606804 1.407201 BFGS: 2106 09:52:03 117.426457 1.406480 BFGS: 2107 09:52:03 117.246224 1.405757 BFGS: 2108 09:52:03 117.066105 1.405033 BFGS: 2109 09:52:03 116.886101 1.404307 BFGS: 2110 09:52:03 116.706212 1.403579 BFGS: 2111 09:52:03 116.526440 1.402850 BFGS: 2112 09:52:03 116.346786 1.402119 BFGS: 2113 09:52:03 116.167249 1.401386 BFGS: 2114 09:52:03 115.987832 1.400652 BFGS: 2115 09:52:03 115.808534 1.399915 BFGS: 2116 09:52:03 115.629358 1.399177 BFGS: 2117 09:52:03 115.450303 1.398436 BFGS: 2118 09:52:03 115.271370 1.397694 BFGS: 2119 09:52:03 115.092561 1.396949 BFGS: 2120 09:52:03 114.913877 1.396202 BFGS: 2121 09:52:03 114.735318 1.395454 BFGS: 2122 09:52:03 114.556885 1.394703 BFGS: 2123 09:52:03 114.378579 1.393949 BFGS: 2124 09:52:03 114.200401 1.393194 BFGS: 2125 09:52:03 114.022352 1.392436 BFGS: 2126 09:52:03 113.844433 1.391675 BFGS: 2127 09:52:03 113.666645 1.390913 BFGS: 2128 09:52:03 113.488989 1.390147 BFGS: 2129 09:52:04 113.311465 1.389379 BFGS: 2130 09:52:04 113.134076 1.388609 BFGS: 2131 09:52:04 112.956821 1.387836 BFGS: 2132 09:52:04 112.779701 1.387060 BFGS: 2133 09:52:04 112.602719 1.386281 BFGS: 2134 09:52:04 112.425874 1.385500 BFGS: 2135 09:52:04 112.249168 1.384716 BFGS: 2136 09:52:04 112.072601 1.383929 BFGS: 2137 09:52:04 111.896176 1.383139 BFGS: 2138 09:52:04 111.719892 1.382346 BFGS: 2139 09:52:04 111.543751 1.381550 BFGS: 2140 09:52:04 111.367754 1.380751 BFGS: 2141 09:52:04 111.191901 1.379949 BFGS: 2142 09:52:04 111.016195 1.379144 BFGS: 2143 09:52:04 110.840636 1.378335 BFGS: 2144 09:52:04 110.665224 1.377523 BFGS: 2145 09:52:04 110.489962 1.376708 BFGS: 2146 09:52:04 110.314851 1.375890 BFGS: 2147 09:52:04 110.139890 1.375068 BFGS: 2148 09:52:04 109.965082 1.374242 BFGS: 2149 09:52:04 109.790428 1.373413 BFGS: 2150 09:52:04 109.615929 1.372581 BFGS: 2151 09:52:04 109.441585 1.371745 BFGS: 2152 09:52:05 109.267398 1.370905 BFGS: 2153 09:52:05 109.093370 1.370061 BFGS: 2154 09:52:05 108.919500 1.369214 BFGS: 2155 09:52:05 108.745791 1.368363 BFGS: 2156 09:52:05 108.572244 1.367508 BFGS: 2157 09:52:05 108.398859 1.366649 BFGS: 2158 09:52:05 108.225639 1.365786 BFGS: 2159 09:52:05 108.052583 1.364919 BFGS: 2160 09:52:05 107.879694 1.364048 BFGS: 2161 09:52:05 107.706973 1.363173 BFGS: 2162 09:52:05 107.534420 1.362294 BFGS: 2163 09:52:05 107.362037 1.361410 BFGS: 2164 09:52:05 107.189825 1.360522 BFGS: 2165 09:52:05 107.017786 1.359630 BFGS: 2166 09:52:05 106.845920 1.358734 BFGS: 2167 09:52:05 106.674229 1.357833 BFGS: 2168 09:52:05 106.502715 1.356927 BFGS: 2169 09:52:05 106.331377 1.356017 BFGS: 2170 09:52:05 106.160219 1.355103 BFGS: 2171 09:52:05 105.989240 1.354184 BFGS: 2172 09:52:05 105.818443 1.353260 BFGS: 2173 09:52:05 105.647827 1.352331 BFGS: 2174 09:52:05 105.477396 1.351398 BFGS: 2175 09:52:06 105.307150 1.350459 BFGS: 2176 09:52:06 105.137090 1.349516 BFGS: 2177 09:52:06 104.967218 1.348568 BFGS: 2178 09:52:06 104.797534 1.347615 BFGS: 2179 09:52:06 104.628041 1.346657 BFGS: 2180 09:52:06 104.458739 1.345694 BFGS: 2181 09:52:06 104.289631 1.344726 BFGS: 2182 09:52:06 104.120716 1.343752 BFGS: 2183 09:52:06 103.951997 1.342773 BFGS: 2184 09:52:06 103.783475 1.341789 BFGS: 2185 09:52:06 103.615151 1.340800 BFGS: 2186 09:52:06 103.447027 1.339805 BFGS: 2187 09:52:06 103.279103 1.338805 BFGS: 2188 09:52:06 103.111382 1.337799 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7.390445 0.431086 BFGS: 3289 09:52:52 7.368587 0.430604 BFGS: 3290 09:52:52 7.346739 0.430123 BFGS: 3291 09:52:52 7.324902 0.429641 BFGS: 3292 09:52:53 7.303076 0.429158 BFGS: 3293 09:52:53 7.281260 0.428675 BFGS: 3294 09:52:53 7.259456 0.428192 BFGS: 3295 09:52:53 7.237663 0.427709 BFGS: 3296 09:52:53 7.215881 0.427226 BFGS: 3297 09:52:53 7.194110 0.426742 BFGS: 3298 09:52:53 7.172351 0.426257 BFGS: 3299 09:52:53 7.150603 0.425773 BFGS: 3300 09:52:53 7.128867 0.425288 BFGS: 3301 09:52:53 7.107142 0.424802 BFGS: 3302 09:52:53 7.085429 0.424316 BFGS: 3303 09:52:53 7.063727 0.423830 BFGS: 3304 09:52:53 7.042037 0.423344 BFGS: 3305 09:52:53 7.020360 0.422857 BFGS: 3306 09:52:53 6.998694 0.422370 BFGS: 3307 09:52:53 6.977040 0.421882 BFGS: 3308 09:52:53 6.955399 0.421394 BFGS: 3309 09:52:53 6.933769 0.420906 BFGS: 3310 09:52:53 6.912152 0.420417 BFGS: 3311 09:52:53 6.890548 0.419928 BFGS: 3312 09:52:53 6.868956 0.419439 BFGS: 3313 09:52:53 6.847376 0.418949 BFGS: 3314 09:52:53 6.825810 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5.171906 0.378023 BFGS: 3394 09:52:57 5.151748 0.377483 BFGS: 3395 09:52:57 5.131614 0.376943 BFGS: 3396 09:52:57 5.111503 0.376403 BFGS: 3397 09:52:57 5.091417 0.375861 BFGS: 3398 09:52:57 5.071354 0.375318 BFGS: 3399 09:52:57 5.051317 0.374775 BFGS: 3400 09:52:57 5.031303 0.374230 BFGS: 3401 09:52:57 5.011315 0.373685 BFGS: 3402 09:52:57 4.991351 0.373139 BFGS: 3403 09:52:57 4.971412 0.372592 BFGS: 3404 09:52:57 4.951499 0.372044 BFGS: 3405 09:52:57 4.931611 0.371495 BFGS: 3406 09:52:57 4.911749 0.370946 BFGS: 3407 09:52:57 4.891913 0.370395 BFGS: 3408 09:52:57 4.872103 0.369843 BFGS: 3409 09:52:57 4.852319 0.369291 BFGS: 3410 09:52:57 4.832562 0.368737 BFGS: 3411 09:52:58 4.812831 0.368183 BFGS: 3412 09:52:58 4.793127 0.367628 BFGS: 3413 09:52:58 4.773450 0.367071 BFGS: 3414 09:52:58 4.753800 0.366514 BFGS: 3415 09:52:58 4.734178 0.365956 BFGS: 3416 09:52:58 4.714583 0.365396 BFGS: 3417 09:52:58 4.695017 0.364836 BFGS: 3418 09:52:58 4.675478 0.364275 BFGS: 3419 09:52:58 4.655967 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3.221661 0.315471 BFGS: 3499 09:53:01 3.205081 0.314806 BFGS: 3500 09:53:01 3.188545 0.314141 BFGS: 3501 09:53:01 3.172053 0.313474 BFGS: 3502 09:53:01 3.155606 0.312806 BFGS: 3503 09:53:01 3.139203 0.312136 BFGS: 3504 09:53:01 3.122844 0.311466 BFGS: 3505 09:53:01 3.106531 0.310794 BFGS: 3506 09:53:01 3.090262 0.310120 BFGS: 3507 09:53:02 3.074038 0.309446 BFGS: 3508 09:53:02 3.057859 0.308770 BFGS: 3509 09:53:02 3.041725 0.308094 BFGS: 3510 09:53:02 3.025636 0.307416 BFGS: 3511 09:53:02 3.009593 0.306737 BFGS: 3512 09:53:02 2.993594 0.306057 BFGS: 3513 09:53:02 2.977641 0.305375 BFGS: 3514 09:53:02 2.961734 0.304693 BFGS: 3515 09:53:02 2.945872 0.304010 BFGS: 3516 09:53:02 2.930055 0.303325 BFGS: 3517 09:53:02 2.914284 0.302640 BFGS: 3518 09:53:02 2.898558 0.301954 BFGS: 3519 09:53:02 2.882878 0.301267 BFGS: 3520 09:53:02 2.867244 0.300579 BFGS: 3521 09:53:02 2.851655 0.299890 BFGS: 3522 09:53:02 2.836111 0.299200 BFGS: 3523 09:53:02 2.820613 0.298510 BFGS: 3524 09:53:02 2.805161 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1.718143 0.242458 BFGS: 3604 09:53:06 1.705953 0.241720 BFGS: 3605 09:53:06 1.693801 0.240980 BFGS: 3606 09:53:06 1.681688 0.240238 BFGS: 3607 09:53:06 1.669614 0.239495 BFGS: 3608 09:53:06 1.657578 0.238751 BFGS: 3609 09:53:06 1.645581 0.238005 BFGS: 3610 09:53:06 1.633622 0.237257 BFGS: 3611 09:53:06 1.621703 0.236508 BFGS: 3612 09:53:06 1.609822 0.235757 BFGS: 3613 09:53:06 1.597980 0.235004 BFGS: 3614 09:53:06 1.586177 0.234250 BFGS: 3615 09:53:06 1.574412 0.233495 BFGS: 3616 09:53:06 1.562687 0.232737 BFGS: 3617 09:53:06 1.551001 0.231978 BFGS: 3618 09:53:06 1.539354 0.231218 BFGS: 3619 09:53:06 1.527746 0.230456 BFGS: 3620 09:53:06 1.516178 0.229692 BFGS: 3621 09:53:06 1.504648 0.228927 BFGS: 3622 09:53:06 1.493158 0.228160 BFGS: 3623 09:53:06 1.481708 0.227391 BFGS: 3624 09:53:06 1.470296 0.226621 BFGS: 3625 09:53:06 1.458925 0.225849 BFGS: 3626 09:53:06 1.447593 0.225075 BFGS: 3627 09:53:06 1.436300 0.224300 BFGS: 3628 09:53:07 1.425048 0.223523 BFGS: 3629 09:53:07 1.413835 0.222744 BFGS: 3630 09:53:07 1.402661 0.221964 BFGS: 3631 09:53:07 1.391528 0.221182 BFGS: 3632 09:53:07 1.380435 0.220398 BFGS: 3633 09:53:07 1.369381 0.219613 BFGS: 3634 09:53:07 1.358368 0.218826 BFGS: 3635 09:53:07 1.347395 0.218037 BFGS: 3636 09:53:07 1.336462 0.217247 BFGS: 3637 09:53:07 1.325570 0.216455 BFGS: 3638 09:53:07 1.314718 0.215661 BFGS: 3639 09:53:07 1.303906 0.214865 BFGS: 3640 09:53:07 1.293135 0.214068 BFGS: 3641 09:53:07 1.282404 0.213269 BFGS: 3642 09:53:07 1.271714 0.212468 BFGS: 3643 09:53:07 1.261065 0.211666 BFGS: 3644 09:53:07 1.250456 0.210862 BFGS: 3645 09:53:07 1.239889 0.210056 BFGS: 3646 09:53:07 1.229362 0.209248 BFGS: 3647 09:53:07 1.218876 0.208439 BFGS: 3648 09:53:07 1.208432 0.207628 BFGS: 3649 09:53:07 1.198028 0.206815 BFGS: 3650 09:53:07 1.187666 0.206000 BFGS: 3651 09:53:07 1.177345 0.205184 BFGS: 3652 09:53:07 1.167066 0.204366 BFGS: 3653 09:53:08 1.156828 0.203546 BFGS: 3654 09:53:08 1.146632 0.202724 BFGS: 3655 09:53:08 1.136477 0.201901 BFGS: 3656 09:53:08 1.126364 0.201076 BFGS: 3657 09:53:08 1.116293 0.200249 BFGS: 3658 09:53:08 1.106263 0.199420 BFGS: 3659 09:53:08 1.096276 0.198590 BFGS: 3660 09:53:08 1.086330 0.197757 BFGS: 3661 09:53:08 1.076427 0.196923 BFGS: 3662 09:53:08 1.066566 0.196088 BFGS: 3663 09:53:08 1.056747 0.195250 BFGS: 3664 09:53:08 1.046971 0.194411 BFGS: 3665 09:53:08 1.037237 0.193570 BFGS: 3666 09:53:08 1.027545 0.192727 BFGS: 3667 09:53:08 1.017896 0.191882 BFGS: 3668 09:53:08 1.008290 0.191036 BFGS: 3669 09:53:08 0.998726 0.190187 BFGS: 3670 09:53:08 0.989206 0.189337 BFGS: 3671 09:53:08 0.979728 0.188486 BFGS: 3672 09:53:08 0.970293 0.187632 BFGS: 3673 09:53:08 0.960901 0.186777 BFGS: 3674 09:53:08 0.951553 0.185920 BFGS: 3675 09:53:08 0.942248 0.185061 BFGS: 3676 09:53:08 0.932986 0.184200 BFGS: 3677 09:53:09 0.923767 0.183338 BFGS: 3678 09:53:09 0.914592 0.182473 BFGS: 3679 09:53:09 0.905461 0.181607 BFGS: 3680 09:53:09 0.896373 0.180740 BFGS: 3681 09:53:09 0.887329 0.179870 BFGS: 3682 09:53:09 0.878329 0.178999 BFGS: 3683 09:53:09 0.869373 0.178126 BFGS: 3684 09:53:09 0.860461 0.177251 BFGS: 3685 09:53:09 0.851592 0.176374 BFGS: 3686 09:53:09 0.842769 0.175496 BFGS: 3687 09:53:09 0.833989 0.174615 BFGS: 3688 09:53:09 0.825253 0.173734 BFGS: 3689 09:53:09 0.816563 0.172850 BFGS: 3690 09:53:09 0.807916 0.171965 BFGS: 3691 09:53:09 0.799314 0.171077 BFGS: 3692 09:53:09 0.790757 0.170188 BFGS: 3693 09:53:09 0.782245 0.169298 BFGS: 3694 09:53:09 0.773777 0.168405 BFGS: 3695 09:53:09 0.765354 0.167511 BFGS: 3696 09:53:09 0.756977 0.166616 BFGS: 3697 09:53:09 0.748644 0.165718 BFGS: 3698 09:53:09 0.740357 0.164819 BFGS: 3699 09:53:09 0.732115 0.163918 BFGS: 3700 09:53:09 0.723918 0.163015 BFGS: 3701 09:53:09 0.715766 0.162111 BFGS: 3702 09:53:10 0.707660 0.161205 BFGS: 3703 09:53:10 0.699600 0.160297 BFGS: 3704 09:53:10 0.691585 0.159388 BFGS: 3705 09:53:10 0.683616 0.158477 BFGS: 3706 09:53:10 0.675693 0.157564 BFGS: 3707 09:53:10 0.667816 0.156650 BFGS: 3708 09:53:10 0.659985 0.155734 BFGS: 3709 09:53:10 0.652199 0.154817 BFGS: 3710 09:53:10 0.644460 0.153898 BFGS: 3711 09:53:10 0.636767 0.152977 BFGS: 3712 09:53:10 0.629121 0.152055 BFGS: 3713 09:53:10 0.621520 0.151131 BFGS: 3714 09:53:10 0.613966 0.150205 BFGS: 3715 09:53:10 0.606459 0.149278 BFGS: 3716 09:53:10 0.598998 0.148350 BFGS: 3717 09:53:10 0.591584 0.147419 BFGS: 3718 09:53:10 0.584217 0.146488 BFGS: 3719 09:53:10 0.576896 0.145555 BFGS: 3720 09:53:10 0.569623 0.144620 BFGS: 3721 09:53:10 0.562396 0.143684 BFGS: 3722 09:53:10 0.555216 0.142746 BFGS: 3723 09:53:10 0.548084 0.141807 BFGS: 3724 09:53:10 0.540998 0.140867 BFGS: 3725 09:53:10 0.533960 0.139925 BFGS: 3726 09:53:10 0.526969 0.138982 BFGS: 3727 09:53:11 0.520026 0.138037 BFGS: 3728 09:53:11 0.513129 0.137091 BFGS: 3729 09:53:11 0.506281 0.136144 BFGS: 3730 09:53:11 0.499480 0.135195 BFGS: 3731 09:53:11 0.492726 0.134246 BFGS: 3732 09:53:11 0.486021 0.133294 BFGS: 3733 09:53:11 0.479363 0.132342 BFGS: 3734 09:53:11 0.472753 0.131388 BFGS: 3735 09:53:11 0.466190 0.130433 BFGS: 3736 09:53:11 0.459676 0.129477 BFGS: 3737 09:53:11 0.453210 0.128520 BFGS: 3738 09:53:11 0.446791 0.127561 BFGS: 3739 09:53:11 0.440421 0.126602 BFGS: 3740 09:53:11 0.434099 0.125641 BFGS: 3741 09:53:11 0.427825 0.124679 BFGS: 3742 09:53:11 0.421600 0.123717 BFGS: 3743 09:53:11 0.415423 0.122753 BFGS: 3744 09:53:11 0.409294 0.121788 BFGS: 3745 09:53:11 0.403213 0.120822 BFGS: 3746 09:53:11 0.397181 0.119856 BFGS: 3747 09:53:11 0.391198 0.118888 BFGS: 3748 09:53:11 0.385263 0.117920 BFGS: 3749 09:53:11 0.379376 0.116950 BFGS: 3750 09:53:11 0.373539 0.115980 BFGS: 3751 09:53:12 0.367749 0.115010 BFGS: 3752 09:53:12 0.362009 0.114038 BFGS: 3753 09:53:12 0.356317 0.113066 BFGS: 3754 09:53:12 0.350674 0.112093 BFGS: 3755 09:53:12 0.345080 0.111119 BFGS: 3756 09:53:12 0.339535 0.110145 BFGS: 3757 09:53:12 0.334039 0.109170 BFGS: 3758 09:53:12 0.328591 0.108195 BFGS: 3759 09:53:12 0.323192 0.107219 BFGS: 3760 09:53:12 0.317843 0.106243 BFGS: 3761 09:53:12 0.312542 0.105266 BFGS: 3762 09:53:12 0.307290 0.104290 BFGS: 3763 09:53:12 0.302087 0.103312 BFGS: 3764 09:53:12 0.296934 0.102335 BFGS: 3765 09:53:12 0.291829 0.101357 BFGS: 3766 09:53:12 0.286773 0.100379 BFGS: 3767 09:53:12 0.281766 0.099401 BFGS: 3768 09:53:12 0.276808 0.098423 BFGS: 3769 09:53:12 0.271900 0.097445 BFGS: 3770 09:53:12 0.267040 0.096467 BFGS: 3771 09:53:12 0.262229 0.095489 BFGS: 3772 09:53:12 0.257468 0.094511 BFGS: 3773 09:53:12 0.252755 0.093534 BFGS: 3774 09:53:12 0.248091 0.092556 BFGS: 3775 09:53:13 0.243477 0.091579 BFGS: 3776 09:53:13 0.238911 0.090602 BFGS: 3777 09:53:13 0.234394 0.089626 BFGS: 3778 09:53:13 0.229926 0.088650 BFGS: 3779 09:53:13 0.225507 0.087675 BFGS: 3780 09:53:13 0.221137 0.086700 BFGS: 3781 09:53:13 0.216816 0.085726 BFGS: 3782 09:53:13 0.212544 0.084752 BFGS: 3783 09:53:13 0.208320 0.083780 BFGS: 3784 09:53:13 0.204145 0.082808 BFGS: 3785 09:53:13 0.200019 0.081837 BFGS: 3786 09:53:13 0.195941 0.080867 BFGS: 3787 09:53:13 0.191912 0.079898 BFGS: 3788 09:53:13 0.187932 0.078931 BFGS: 3789 09:53:13 0.184000 0.077964 BFGS: 3790 09:53:13 0.180116 0.076999 BFGS: 3791 09:53:13 0.176281 0.076036 BFGS: 3792 09:53:13 0.172493 0.075073 BFGS: 3793 09:53:13 0.168755 0.074112 BFGS: 3794 09:53:13 0.165064 0.073153 BFGS: 3795 09:53:13 0.161421 0.072196 BFGS: 3796 09:53:13 0.157826 0.071240 BFGS: 3797 09:53:13 0.154279 0.070286 BFGS: 3798 09:53:13 0.150780 0.069334 BFGS: 3799 09:53:14 0.147328 0.068384 BFGS: 3800 09:53:14 0.143924 0.067436 BFGS: 3801 09:53:14 0.140568 0.066490 BFGS: 3802 09:53:14 0.137259 0.065547 BFGS: 3803 09:53:14 0.133997 0.064606 BFGS: 3804 09:53:14 0.130782 0.063667 BFGS: 3805 09:53:14 0.127614 0.062731 BFGS: 3806 09:53:14 0.124493 0.061798 BFGS: 3807 09:53:14 0.121418 0.060867 BFGS: 3808 09:53:14 0.118390 0.059939 BFGS: 3809 09:53:14 0.115409 0.059015 BFGS: 3810 09:53:14 0.112474 0.058093 BFGS: 3811 09:53:14 0.109584 0.057174 BFGS: 3812 09:53:14 0.106741 0.056259 BFGS: 3813 09:53:14 0.103944 0.055347 BFGS: 3814 09:53:14 0.101192 0.054439 BFGS: 3815 09:53:14 0.098486 0.053534 BFGS: 3816 09:53:14 0.095825 0.052633 BFGS: 3817 09:53:14 0.093209 0.051736 BFGS: 3818 09:53:14 0.090637 0.050843 BFGS: 3819 09:53:14 0.088111 0.049953 BFGS: 3820 09:53:14 0.085629 0.049068 BFGS: 3821 09:53:14 0.083191 0.048188 BFGS: 3822 09:53:14 0.080797 0.047311 BFGS: 3823 09:53:14 0.078447 0.046439 BFGS: 3824 09:53:15 0.076141 0.045572 BFGS: 3825 09:53:15 0.073878 0.044710 BFGS: 3826 09:53:15 0.071658 0.043852 BFGS: 3827 09:53:15 0.069480 0.043000 BFGS: 3828 09:53:15 0.067346 0.042152 BFGS: 3829 09:53:15 0.065253 0.041310 BFGS: 3830 09:53:15 0.063203 0.040474 BFGS: 3831 09:53:15 0.061195 0.039643 BFGS: 3832 09:53:15 0.059228 0.038817 BFGS: 3833 09:53:15 0.057302 0.037997 BFGS: 3834 09:53:15 0.055417 0.037184 BFGS: 3835 09:53:15 0.053573 0.036376 BFGS: 3836 09:53:15 0.051769 0.035574 BFGS: 3837 09:53:15 0.050006 0.034779 BFGS: 3838 09:53:15 0.048281 0.033990 BFGS: 3839 09:53:15 0.046597 0.033208 BFGS: 3840 09:53:15 0.044951 0.032433 BFGS: 3841 09:53:15 0.043344 0.031664 BFGS: 3842 09:53:15 0.041775 0.030903 BFGS: 3843 09:53:15 0.040244 0.030148 BFGS: 3844 09:53:15 0.038751 0.029401 BFGS: 3845 09:53:15 0.037295 0.028661 BFGS: 3846 09:53:15 0.035876 0.027929 BFGS: 3847 09:53:15 0.034494 0.027204 BFGS: 3848 09:53:15 0.033147 0.026488 BFGS: 3849 09:53:16 0.031836 0.025779 BFGS: 3850 09:53:16 0.030561 0.025078 BFGS: 3851 09:53:16 0.029321 0.024386 BFGS: 3852 09:53:16 0.028115 0.023702 BFGS: 3853 09:53:16 0.026943 0.023026 BFGS: 3854 09:53:16 0.025805 0.022359 BFGS: 3855 09:53:16 0.024699 0.021700 BFGS: 3856 09:53:16 0.023627 0.021051 BFGS: 3857 09:53:16 0.022587 0.020410 BFGS: 3858 09:53:16 0.021579 0.019779 BFGS: 3859 09:53:16 0.020603 0.019157 BFGS: 3860 09:53:16 0.019657 0.018544 BFGS: 3861 09:53:16 0.018742 0.017941 BFGS: 3862 09:53:16 0.017856 0.017347 BFGS: 3863 09:53:16 0.017001 0.016763 BFGS: 3864 09:53:16 0.016174 0.016188 BFGS: 3865 09:53:16 0.015376 0.015624 BFGS: 3866 09:53:16 0.014606 0.015070 BFGS: 3867 09:53:16 0.013863 0.014525 BFGS: 3868 09:53:16 0.013148 0.013991 BFGS: 3869 09:53:16 0.012458 0.013467 BFGS: 3870 09:53:16 0.011795 0.012954 BFGS: 3871 09:53:16 0.011158 0.012451 BFGS: 3872 09:53:16 0.010545 0.011958 BFGS: 3873 09:53:16 0.009957 0.011476 BFGS: 3874 09:53:17 0.009393 0.011005 BFGS: 3875 09:53:17 0.008852 0.010544 BFGS: 3876 09:53:17 0.008334 0.010095 BFGS: 3877 09:53:17 0.007838 0.009656 BFGS: 3878 09:53:17 0.007364 0.009228 BFGS: 3879 09:53:17 0.006911 0.008810 BFGS: 3880 09:53:17 0.006478 0.008404 BFGS: 3881 09:53:17 0.006066 0.008009 BFGS: 3882 09:53:17 0.005674 0.007624 BFGS: 3883 09:53:17 0.005300 0.007251 BFGS: 3884 09:53:17 0.004945 0.006888 BFGS: 3885 09:53:17 0.004607 0.006537 BFGS: 3886 09:53:17 0.004288 0.006196 BFGS: 3887 09:53:17 0.003984 0.005866 BFGS: 3888 09:53:17 0.003698 0.005547 BFGS: 3889 09:53:17 0.003426 0.005239 BFGS: 3890 09:53:17 0.003170 0.004942 BFGS: 3891 09:53:17 0.002929 0.004655 BFGS: 3892 09:53:17 0.002702 0.004379 BFGS: 3893 09:53:17 0.002488 0.004114 BFGS: 3894 09:53:17 0.002288 0.003859 BFGS: 3895 09:53:17 0.002100 0.003614 BFGS: 3896 09:53:17 0.001924 0.003380 BFGS: 3897 09:53:17 0.001759 0.003155 BFGS: 3898 09:53:18 0.001606 0.002941 BFGS: 3899 09:53:18 0.001463 0.002736 BFGS: 3900 09:53:18 0.001330 0.002541 BFGS: 3901 09:53:18 0.001207 0.002355 BFGS: 3902 09:53:18 0.001092 0.002179 BFGS: 3903 09:53:18 0.000987 0.002012 BFGS: 3904 09:53:18 0.000889 0.001854 BFGS: 3905 09:53:18 0.000799 0.001704 BFGS: 3906 09:53:18 0.000717 0.001563 BFGS: 3907 09:53:18 0.000641 0.001431 BFGS: 3908 09:53:18 0.000572 0.001306 BFGS: 3909 09:53:18 0.000509 0.001189 BFGS: 3910 09:53:18 0.000452 0.001080 BFGS: 3911 09:53:18 0.000399 0.000978 BFGS: 3912 09:53:18 0.000352 0.000883 BFGS: 3913 09:53:18 0.000310 0.000795 BFGS: 3914 09:53:18 0.000271 0.000714 BFGS: 3915 09:53:18 0.000237 0.000639 BFGS: 3916 09:53:18 0.000206 0.000569 BFGS: 3917 09:53:18 0.000179 0.000506 BFGS: 3918 09:53:18 0.000155 0.000448 BFGS: 3919 09:53:18 0.000133 0.000395 BFGS: 3920 09:53:18 0.000114 0.000346 BFGS: 3921 09:53:18 0.000098 0.000303 BFGS: 3922 09:53:19 0.000083 0.000264 BFGS: 3923 09:53:19 0.000070 0.000228 BFGS: 3924 09:53:19 0.000059 0.000217 BFGS: 3925 09:53:19 0.000050 0.000205 BFGS: 3926 09:53:19 0.000042 0.000194 BFGS: 3927 09:53:19 0.000035 0.000184 BFGS: 3928 09:53:19 0.000029 0.000174 BFGS: 3929 09:53:19 0.000024 0.000164 BFGS: 3930 09:53:19 0.000020 0.000155 BFGS: 3931 09:53:19 0.000016 0.000146 BFGS: 3932 09:53:19 0.000013 0.000138 BFGS: 3933 09:53:19 0.000011 0.000130 BFGS: 3934 09:53:19 0.000009 0.000122 BFGS: 3935 09:53:19 0.000007 0.000114 BFGS: 3936 09:53:19 0.000006 0.000107 BFGS: 3937 09:53:19 0.000005 0.000101 BFGS: 3938 09:53:19 0.000004 0.000094 BFGS: 3939 09:53:19 0.000003 0.000088 BFGS: 3940 09:53:19 0.000003 0.000083 BFGS: 3941 09:53:19 0.000002 0.000077 BFGS: 3942 09:53:19 0.000002 0.000072 BFGS: 3943 09:53:19 0.000002 0.000067 BFGS: 3944 09:53:19 0.000002 0.000063 BFGS: 3945 09:53:19 0.000001 0.000058 BFGS: 3946 09:53:19 0.000001 0.000054 BFGS: 3947 09:53:20 0.000001 0.000050 BFGS: 3948 09:53:20 0.000001 0.000047 BFGS: 3949 09:53:20 0.000001 0.000043 BFGS: 3950 09:53:20 0.000001 0.000040 BFGS: 3951 09:53:20 0.000001 0.000037 BFGS: 3952 09:53:20 0.000001 0.000034 BFGS: 3953 09:53:20 0.000001 0.000031 BFGS: 3954 09:53:20 0.000001 0.000029 BFGS: 3955 09:53:20 0.000000 0.000026 BFGS: 3956 09:53:20 0.000000 0.000024 BFGS: 3957 09:53:20 0.000000 0.000022 BFGS: 3958 09:53:20 0.000000 0.000020 BFGS: 3959 09:53:20 0.000000 0.000019 BFGS: 3960 09:53:20 0.000000 0.000017 BFGS: 3961 09:53:20 0.000000 0.000016 BFGS: 3962 09:53:20 0.000000 0.000014 BFGS: 3963 09:53:20 0.000000 0.000013 BFGS: 3964 09:53:20 0.000000 0.000012 BFGS: 3965 09:53:20 0.000000 0.000011 BFGS: 3966 09:53:20 0.000000 0.000010 BFGS: 3967 09:53:20 0.000000 0.000009 BFGS: 3968 09:53:20 0.000000 0.000008 BFGS: 3969 09:53:20 0.000000 0.000007 BFGS: 3970 09:53:20 0.000000 0.000006 BFGS: 3971 09:53:20 0.000000 0.000006 BFGS: 3972 09:53:21 0.000000 0.000005 BFGS: 3973 09:53:21 0.000000 0.000004 BFGS: 3974 09:53:21 0.000000 0.000004 BFGS: 3975 09:53:21 0.000000 0.000004 BFGS: 3976 09:53:21 0.000000 0.000003 BFGS: 3977 09:53:21 0.000000 0.000003 BFGS: 3978 09:53:21 0.000000 0.000002 BFGS: 3979 09:53:21 0.000000 0.000002 BFGS: 3980 09:53:21 0.000000 0.000002 BFGS: 3981 09:53:21 0.000000 0.000002 BFGS: 3982 09:53:21 0.000000 0.000001 BFGS: 3983 09:53:21 0.000000 0.000001 BFGS: 3984 09:53:21 0.000000 0.000001 BFGS: 3985 09:53:21 0.000000 0.000001 BFGS: 3986 09:53:21 0.000000 0.000001 BFGS: 3987 09:53:21 0.000000 0.000001 BFGS: 3988 09:53:21 0.000000 0.000001 BFGS: 3989 09:53:21 0.000000 0.000001 BFGS: 3990 09:53:21 0.000000 0.000000 BFGS: 3991 09:53:21 0.000000 0.000000 BFGS: 3992 09:53:21 0.000000 0.000000 BFGS: 3993 09:53:21 0.000000 0.000000 BFGS: 3994 09:53:21 0.000000 0.000000 BFGS: 3995 09:53:21 0.000000 0.000000 BFGS: 3996 09:53:21 0.000000 0.000000 BFGS: 3997 09:53:22 0.000000 0.000000 BFGS: 3998 09:53:22 0.000000 0.000000 BFGS: 3999 09:53:22 0.000000 0.000000 BFGS: 4000 09:53:22 0.000000 0.000000 BFGS: 4001 09:53:22 0.000000 0.000000 BFGS: 4002 09:53:22 0.000000 0.000000 BFGS: 4003 09:53:22 0.000000 0.000000 BFGS: 4004 09:53:22 0.000000 0.000000 BFGS: 4005 09:53:22 0.000000 0.000000 BFGS: 4006 09:53:22 0.000000 0.000000 BFGS: 4007 09:53:22 0.000000 0.000000 BFGS: 4008 09:53:22 0.000000 0.000000 BFGS: 4009 09:53:22 0.000000 0.000000 BFGS: 4010 09:53:22 0.000000 0.000000 Minimization converged after 4010 steps. Maximum force component: 2.7809006894624585e-09 eV/Angstrom Maximum stress component: 1.3272592952727992e-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 = [[0.53908682 0.99508316 0.97559111] [0.46091318 0.00491684 0.97559111] [0.46091318 0.99508316 0.02440889] [0.53908682 0.00491684 0.02440889] [0.71091318 0.25491684 0.27440889] [0.78908682 0.24508316 0.27440889] [0.78908682 0.25491684 0.22559111] [0.71091318 0.24508316 0.22559111] [0.53908682 0.49508316 0.47559111] [0.46091318 0.50491684 0.47559111] [0.46091318 0.49508316 0.52440889] [0.53908682 0.50491684 0.52440889] [0.71091318 0.75491684 0.77440889] [0.78908682 0.74508316 0.77440889] [0.78908682 0.75491684 0.72559111] [0.71091318 0.74508316 0.72559111] [0.03908682 0.99508316 0.47559111] [0.96091318 0.00491684 0.47559111] [0.96091318 0.99508316 0.52440889] [0.03908682 0.00491684 0.52440889] [0.21091318 0.25491684 0.77440889] [0.28908682 0.24508316 0.77440889] [0.28908682 0.25491684 0.72559111] [0.21091318 0.24508316 0.72559111] [0.03908682 0.49508316 0.97559111] [0.96091318 0.50491684 0.97559111] [0.96091318 0.49508316 0.02440889] [0.03908682 0.50491684 0.02440889] [0.21091318 0.75491684 0.27440889] [0.28908682 0.74508316 0.27440889] [0.28908682 0.75491684 0.22559111] [0.21091318 0.74508316 0.22559111] [0.50920119 0.36090019 0.85176855] [0.49079881 0.63909981 0.85176855] [0.49079881 0.36090019 0.14823145] [0.50920119 0.63909981 0.14823145] [0.74079881 0.88909981 0.39823145] [0.75920119 0.61090019 0.39823145] [0.75920119 0.88909981 0.10176855] [0.74079881 0.61090019 0.10176855] [0.50920119 0.86090019 0.35176855] [0.49079881 0.13909981 0.35176855] [0.49079881 0.86090019 0.64823145] [0.50920119 0.13909981 0.64823145] [0.74079881 0.38909981 0.89823145] [0.75920119 0.11090019 0.89823145] [0.75920119 0.38909981 0.60176855] [0.74079881 0.11090019 0.60176855] [0.00920119 0.36090019 0.35176855] [0.99079881 0.63909981 0.35176855] [0.99079881 0.36090019 0.64823145] [0.00920119 0.63909981 0.64823145] [0.24079881 0.88909981 0.89823145] [0.25920119 0.61090019 0.89823145] [0.25920119 0.88909981 0.60176855] [0.24079881 0.61090019 0.60176855] [0.00920119 0.86090019 0.85176855] [0.99079881 0.13909981 0.85176855] [0.99079881 0.86090019 0.14823145] [0.00920119 0.13909981 0.14823145] [0.24079881 0.38909981 0.39823145] [0.25920119 0.11090019 0.39823145] [0.25920119 0.38909981 0.10176855] [0.24079881 0.11090019 0.10176855] [0.67643426 0.4962855 0.8369272 ] [0.32356574 0.5037145 0.8369272 ] [0.32356574 0.4962855 0.1630728 ] [0.67643426 0.5037145 0.1630728 ] [0.57356574 0.7537145 0.4130728 ] [0.92643426 0.7462855 0.4130728 ] [0.92643426 0.7537145 0.0869272 ] [0.57356574 0.7462855 0.0869272 ] [0.67643426 0.9962855 0.3369272 ] [0.32356574 0.0037145 0.3369272 ] [0.32356574 0.9962855 0.6630728 ] [0.67643426 0.0037145 0.6630728 ] [0.57356574 0.2537145 0.9130728 ] [0.92643426 0.2462855 0.9130728 ] [0.92643426 0.2537145 0.5869272 ] [0.57356574 0.2462855 0.5869272 ] [0.17643426 0.4962855 0.3369272 ] [0.82356574 0.5037145 0.3369272 ] [0.82356574 0.4962855 0.6630728 ] [0.17643426 0.5037145 0.6630728 ] [0.07356574 0.7537145 0.9130728 ] [0.42643426 0.7462855 0.9130728 ] [0.42643426 0.7537145 0.5869272 ] [0.07356574 0.7462855 0.5869272 ] [0.17643426 0.9962855 0.8369272 ] [0.82356574 0.0037145 0.8369272 ] [0.82356574 0.9962855 0.1630728 ] [0.17643426 0.0037145 0.1630728 ] [0.07356574 0.2537145 0.4130728 ] [0.42643426 0.2462855 0.4130728 ] [0.42643426 0.2537145 0.0869272 ] [0.07356574 0.2462855 0.0869272 ] [0.57302779 0.10390851 0.71102802] [0.42697221 0.89609149 0.71102802] [0.42697221 0.10390851 0.28897198] [0.57302779 0.89609149 0.28897198] [0.67697221 0.14609149 0.53897198] [0.82302779 0.35390851 0.53897198] [0.82302779 0.14609149 0.96102802] [0.67697221 0.35390851 0.96102802] [0.57302779 0.60390851 0.21102802] [0.42697221 0.39609149 0.21102802] [0.42697221 0.60390851 0.78897198] [0.57302779 0.39609149 0.78897198] [0.67697221 0.64609149 0.03897198] [0.82302779 0.85390851 0.03897198] [0.82302779 0.64609149 0.46102802] [0.67697221 0.85390851 0.46102802] [0.07302779 0.10390851 0.21102802] [0.92697221 0.89609149 0.21102802] [0.92697221 0.10390851 0.78897198] [0.07302779 0.89609149 0.78897198] [0.17697221 0.14609149 0.03897198] [0.32302779 0.35390851 0.03897198] [0.32302779 0.14609149 0.46102802] [0.17697221 0.35390851 0.46102802] [0.07302779 0.60390851 0.71102802] [0.92697221 0.39609149 0.71102802] [0.92697221 0.60390851 0.28897198] [0.07302779 0.39609149 0.28897198] [0.17697221 0.64609149 0.53897198] [0.32302779 0.85390851 0.53897198] [0.32302779 0.64609149 0.96102802] [0.17697221 0.85390851 0.96102802]] cellpar = Cell([36.068293137737754, 4.537348681162992, 71.83140553365223]) forces = [[ 2.23603671e-09 0.00000000e+00 -2.78090069e-09] [-2.23603671e-09 0.00000000e+00 -2.78090069e-09] [-2.23603671e-09 0.00000000e+00 2.78090069e-09] [ 2.23603671e-09 0.00000000e+00 2.78090069e-09] [-2.23603671e-09 1.30215521e-41 2.78090069e-09] [ 2.23603671e-09 -6.51077605e-42 2.78090069e-09] [ 2.23603671e-09 -1.30215521e-41 -2.78090069e-09] [-2.23603671e-09 6.51077605e-42 -2.78090069e-09] [ 2.23603671e-09 -6.51077605e-42 -2.78090069e-09] [-2.23603671e-09 1.30215521e-41 -2.78090069e-09] [-2.23603671e-09 6.51077605e-42 2.78090069e-09] [ 2.23603671e-09 -1.30215521e-41 2.78090069e-09] [-2.23603671e-09 -1.95323282e-41 2.78090069e-09] [ 2.23603671e-09 8.97225043e-42 2.78090069e-09] [ 2.23603671e-09 1.95323282e-41 -2.78090069e-09] [-2.23603671e-09 -8.97225043e-42 -2.78090069e-09] [ 2.23603671e-09 0.00000000e+00 -2.78090069e-09] [-2.23603671e-09 0.00000000e+00 -2.78090069e-09] [-2.23603671e-09 0.00000000e+00 2.78090069e-09] [ 2.23603671e-09 0.00000000e+00 2.78090069e-09] [-2.23603671e-09 -2.46147438e-42 2.78090069e-09] [ 2.23603671e-09 6.51077605e-42 2.78090069e-09] [ 2.23603671e-09 2.46147438e-42 -2.78090069e-09] [-2.23603671e-09 -6.51077605e-42 -2.78090069e-09] [ 2.23603671e-09 1.95323282e-41 -2.78090069e-09] [-2.23603671e-09 -1.54830265e-41 -2.78090069e-09] [-2.23603671e-09 -1.95323282e-41 2.78090069e-09] [ 2.23603671e-09 1.54830265e-41 2.78090069e-09] [-2.23603671e-09 1.95323282e-41 2.78090069e-09] [ 2.23603671e-09 -6.51077605e-42 2.78090069e-09] [ 2.23603671e-09 -1.95323282e-41 -2.78090069e-09] [-2.23603671e-09 6.51077605e-42 -2.78090069e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.58109433e-12 -2.24988829e-42 -1.32725930e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 4.0314955302991775e-13 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3