element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 17:21:36 553.970134 4.319821 BFGS: 1 17:21:37 552.895219 4.312356 BFGS: 2 17:21:38 551.848713 4.305078 BFGS: 3 17:21:39 550.827956 4.297916 BFGS: 4 17:21:40 549.830697 4.290806 BFGS: 5 17:21:42 548.854969 4.283800 BFGS: 6 17:21:44 547.899024 4.276840 BFGS: 7 17:21:46 546.961426 4.270548 BFGS: 8 17:21:48 546.040884 4.264625 BFGS: 9 17:21:48 545.136134 4.258711 BFGS: 10 17:21:49 544.246036 4.252802 BFGS: 11 17:21:50 543.369579 4.246909 BFGS: 12 17:21:51 542.505883 4.241035 BFGS: 13 17:21:52 541.654095 4.235178 BFGS: 14 17:21:53 540.813447 4.229339 BFGS: 15 17:21:54 539.983231 4.223510 BFGS: 16 17:21:54 539.162751 4.217729 BFGS: 17 17:21:55 538.351349 4.211954 BFGS: 18 17:21:56 537.548473 4.206187 BFGS: 19 17:21:57 536.753591 4.200426 BFGS: 20 17:21:58 535.966225 4.194665 BFGS: 21 17:22:00 535.185944 4.188906 BFGS: 22 17:22:02 534.412348 4.183147 BFGS: 23 17:22:03 533.645068 4.177395 BFGS: 24 17:22:03 532.883761 4.171649 BFGS: 25 17:22:04 532.128109 4.165904 BFGS: 26 17:22:04 531.377816 4.160162 BFGS: 27 17:22:05 530.632600 4.154434 BFGS: 28 17:22:05 529.892199 4.148711 BFGS: 29 17:22:06 529.156373 4.142986 BFGS: 30 17:22:06 528.424896 4.137260 BFGS: 31 17:22:06 527.697557 4.131532 BFGS: 32 17:22:07 526.974158 4.125802 BFGS: 33 17:22:07 526.254511 4.120069 BFGS: 34 17:22:08 525.538441 4.114332 BFGS: 35 17:22:08 524.825783 4.108593 BFGS: 36 17:22:09 524.116376 4.102925 BFGS: 37 17:22:09 523.410058 4.097324 BFGS: 38 17:22:10 522.706682 4.091717 BFGS: 39 17:22:11 522.006119 4.086105 BFGS: 40 17:22:11 521.308243 4.080488 BFGS: 41 17:22:12 520.612936 4.074865 BFGS: 42 17:22:12 519.920085 4.069236 BFGS: 43 17:22:12 519.229578 4.063609 BFGS: 44 17:22:13 518.541292 4.058038 BFGS: 45 17:22:14 517.855117 4.052513 BFGS: 46 17:22:14 517.170959 4.046981 BFGS: 47 17:22:15 516.488722 4.041444 BFGS: 48 17:22:16 515.808311 4.035944 BFGS: 49 17:22:16 515.129593 4.030557 BFGS: 50 17:22:17 514.452442 4.025169 BFGS: 51 17:22:17 513.776781 4.019774 BFGS: 52 17:22:18 513.102537 4.014372 BFGS: 53 17:22:18 512.429639 4.008970 BFGS: 54 17:22:19 511.758008 4.003626 BFGS: 55 17:22:19 511.087545 3.998287 BFGS: 56 17:22:20 510.418205 3.992941 BFGS: 57 17:22:20 509.749982 3.987587 BFGS: 58 17:22:21 509.082819 3.982264 BFGS: 59 17:22:21 508.416644 3.977008 BFGS: 60 17:22:22 507.751392 3.971745 BFGS: 61 17:22:22 507.087013 3.966474 BFGS: 62 17:22:23 506.423457 3.961196 BFGS: 63 17:22:24 505.760676 3.955910 BFGS: 64 17:22:25 505.098625 3.950616 BFGS: 65 17:22:26 504.437257 3.945315 BFGS: 66 17:22:27 503.776529 3.940006 BFGS: 67 17:22:27 503.116386 3.935227 BFGS: 68 17:22:28 502.456773 3.930508 BFGS: 69 17:22:28 501.797641 3.925831 BFGS: 70 17:22:29 501.138949 3.921162 BFGS: 71 17:22:29 500.480660 3.916501 BFGS: 72 17:22:30 499.822732 3.911848 BFGS: 73 17:22:30 499.165129 3.907202 BFGS: 74 17:22:31 498.507813 3.902564 BFGS: 75 17:22:32 497.850747 3.897966 BFGS: 76 17:22:33 497.193900 3.893379 BFGS: 77 17:22:34 496.537236 3.888798 BFGS: 78 17:22:34 495.880703 3.884227 BFGS: 79 17:22:35 495.224212 3.879659 BFGS: 80 17:22:36 494.567732 3.875096 BFGS: 81 17:22:36 493.911234 3.870559 BFGS: 82 17:22:36 493.254690 3.866037 BFGS: 83 17:22:37 492.598075 3.861518 BFGS: 84 17:22:37 491.941362 3.857003 BFGS: 85 17:22:37 491.284527 3.852490 BFGS: 86 17:22:37 490.627547 3.847980 BFGS: 87 17:22:38 489.970393 3.843563 BFGS: 88 17:22:38 489.313029 3.839320 BFGS: 89 17:22:38 488.655437 3.835079 BFGS: 90 17:22:38 487.997600 3.830837 BFGS: 91 17:22:39 487.339503 3.826596 BFGS: 92 17:22:39 486.681132 3.822354 BFGS: 93 17:22:39 486.022476 3.818113 BFGS: 94 17:22:40 485.363524 3.813875 BFGS: 95 17:22:40 484.704272 3.809636 BFGS: 96 17:22:41 484.044713 3.805397 BFGS: 97 17:22:42 483.384843 3.801157 BFGS: 98 17:22:42 482.724660 3.796916 BFGS: 99 17:22:42 482.064163 3.792673 BFGS: 100 17:22:43 481.403354 3.788429 BFGS: 101 17:22:43 480.742235 3.784183 BFGS: 102 17:22:44 480.080812 3.779934 BFGS: 103 17:22:44 479.419092 3.775684 BFGS: 104 17:22:45 478.757081 3.771431 BFGS: 105 17:22:45 478.094789 3.767175 BFGS: 106 17:22:45 477.432228 3.762922 BFGS: 107 17:22:46 476.769408 3.758688 BFGS: 108 17:22:46 476.106352 3.754449 BFGS: 109 17:22:47 475.443103 3.750208 BFGS: 110 17:22:47 474.779669 3.745963 BFGS: 111 17:22:48 474.116056 3.741715 BFGS: 112 17:22:48 473.452274 3.737464 BFGS: 113 17:22:49 472.788323 3.733211 BFGS: 114 17:22:49 472.124207 3.728954 BFGS: 115 17:22:50 471.459939 3.724694 BFGS: 116 17:22:50 470.795533 3.720429 BFGS: 117 17:22:51 470.131009 3.716258 BFGS: 118 17:22:51 469.466394 3.712139 BFGS: 119 17:22:52 468.801683 3.708015 BFGS: 120 17:22:52 468.136885 3.703887 BFGS: 121 17:22:53 467.472008 3.699755 BFGS: 122 17:22:53 466.807061 3.695618 BFGS: 123 17:22:54 466.142052 3.691489 BFGS: 124 17:22:54 465.476995 3.687361 BFGS: 125 17:22:55 464.811897 3.683229 BFGS: 126 17:22:55 464.146766 3.679092 BFGS: 127 17:22:55 463.481610 3.674951 BFGS: 128 17:22:56 462.816437 3.670806 BFGS: 129 17:22:56 462.151253 3.666656 BFGS: 130 17:22:57 461.486066 3.662501 BFGS: 131 17:22:57 460.820885 3.658352 BFGS: 132 17:22:58 460.155716 3.654211 BFGS: 133 17:22:58 459.490567 3.650103 BFGS: 134 17:22:58 458.825452 3.646007 BFGS: 135 17:22:59 458.160382 3.641907 BFGS: 136 17:22:59 457.495365 3.637806 BFGS: 137 17:23:00 456.830414 3.633702 BFGS: 138 17:23:00 456.165537 3.629592 BFGS: 139 17:23:00 455.500738 3.625516 BFGS: 140 17:23:01 454.835979 3.621536 BFGS: 141 17:23:01 454.171226 3.617575 BFGS: 142 17:23:02 453.506485 3.613615 BFGS: 143 17:23:02 452.841763 3.609651 BFGS: 144 17:23:02 452.177069 3.605737 BFGS: 145 17:23:03 451.512405 3.601819 BFGS: 146 17:23:03 450.847779 3.597895 BFGS: 147 17:23:04 450.183201 3.593966 BFGS: 148 17:23:04 449.518679 3.590032 BFGS: 149 17:23:05 448.854220 3.586093 BFGS: 150 17:23:05 448.189833 3.582147 BFGS: 151 17:23:06 447.525525 3.578196 BFGS: 152 17:23:06 446.861306 3.574240 BFGS: 153 17:23:07 446.197182 3.570277 BFGS: 154 17:23:08 445.533161 3.566308 BFGS: 155 17:23:08 444.869250 3.562334 BFGS: 156 17:23:09 444.205458 3.558353 BFGS: 157 17:23:09 443.541791 3.554367 BFGS: 158 17:23:10 442.878255 3.550374 BFGS: 159 17:23:10 442.214859 3.546380 BFGS: 160 17:23:11 441.551617 3.542382 BFGS: 161 17:23:12 440.888538 3.538377 BFGS: 162 17:23:12 440.225625 3.534374 BFGS: 163 17:23:13 439.562883 3.530369 BFGS: 164 17:23:13 438.900317 3.526357 BFGS: 165 17:23:14 438.237932 3.522337 BFGS: 166 17:23:14 437.575734 3.518311 BFGS: 167 17:23:15 436.913728 3.514277 BFGS: 168 17:23:15 436.251918 3.510236 BFGS: 169 17:23:16 435.590310 3.506188 BFGS: 170 17:23:17 434.928907 3.502135 BFGS: 171 17:23:17 434.267716 3.498076 BFGS: 172 17:23:18 433.606741 3.494009 BFGS: 173 17:23:18 432.945986 3.489934 BFGS: 174 17:23:19 432.285453 3.485868 BFGS: 175 17:23:19 431.625141 3.481799 BFGS: 176 17:23:20 430.965054 3.477723 BFGS: 177 17:23:20 430.305193 3.473638 BFGS: 178 17:23:21 429.645562 3.469545 BFGS: 179 17:23:22 428.986162 3.465445 BFGS: 180 17:23:22 428.326996 3.461336 BFGS: 181 17:23:23 427.668058 3.457234 BFGS: 182 17:23:23 427.009336 3.453124 BFGS: 183 17:23:24 426.350839 3.449021 BFGS: 184 17:23:24 425.692587 3.444912 BFGS: 185 17:23:25 425.034585 3.440793 BFGS: 186 17:23:25 424.376831 3.436664 BFGS: 187 17:23:26 423.719328 3.432529 BFGS: 188 17:23:27 423.062077 3.428414 BFGS: 189 17:23:27 422.405080 3.424303 BFGS: 190 17:23:28 421.748338 3.420182 BFGS: 191 17:23:28 421.091851 3.416052 BFGS: 192 17:23:30 420.435619 3.411913 BFGS: 193 17:23:31 419.779642 3.407767 BFGS: 194 17:23:31 419.123926 3.403628 BFGS: 195 17:23:32 418.468475 3.399479 BFGS: 196 17:23:32 417.813287 3.395320 BFGS: 197 17:23:32 417.158362 3.391151 BFGS: 198 17:23:33 416.503698 3.386975 BFGS: 199 17:23:33 415.849239 3.382807 BFGS: 200 17:23:33 415.194912 3.378631 BFGS: 201 17:23:34 414.540717 3.374446 BFGS: 202 17:23:34 413.886652 3.370252 BFGS: 203 17:23:34 413.232717 3.366050 BFGS: 204 17:23:35 412.578912 3.361837 BFGS: 205 17:23:35 411.925238 3.357616 BFGS: 206 17:23:35 411.271693 3.353386 BFGS: 207 17:23:36 410.618279 3.349146 BFGS: 208 17:23:36 409.964995 3.344897 BFGS: 209 17:23:36 409.311843 3.340638 BFGS: 210 17:23:37 408.658822 3.336370 BFGS: 211 17:23:37 408.005934 3.332092 BFGS: 212 17:23:37 407.353180 3.327804 BFGS: 213 17:23:37 406.700560 3.323507 BFGS: 214 17:23:38 406.048077 3.319200 BFGS: 215 17:23:38 405.395732 3.314884 BFGS: 216 17:23:38 404.743530 3.310559 BFGS: 217 17:23:39 404.091480 3.306225 BFGS: 218 17:23:39 403.439587 3.301881 BFGS: 219 17:23:39 402.787853 3.297526 BFGS: 220 17:23:40 402.136279 3.293162 BFGS: 221 17:23:40 401.484868 3.288787 BFGS: 222 17:23:40 400.833623 3.284402 BFGS: 223 17:23:41 400.182546 3.280007 BFGS: 224 17:23:41 399.531642 3.275601 BFGS: 225 17:23:42 398.880913 3.271186 BFGS: 226 17:23:43 398.230364 3.266761 BFGS: 227 17:23:43 397.579997 3.262325 BFGS: 228 17:23:44 396.929818 3.257879 BFGS: 229 17:23:45 396.279831 3.253424 BFGS: 230 17:23:45 395.630040 3.248958 BFGS: 231 17:23:46 394.980450 3.244482 BFGS: 232 17:23:46 394.331062 3.239999 BFGS: 233 17:23:47 393.681856 3.235515 BFGS: 234 17:23:48 393.032813 3.231022 BFGS: 235 17:23:48 392.383941 3.226519 BFGS: 236 17:23:49 391.735247 3.222007 BFGS: 237 17:23:49 391.086740 3.217485 BFGS: 238 17:23:49 390.438428 3.212954 BFGS: 239 17:23:50 389.790317 3.208457 BFGS: 240 17:23:50 389.142385 3.204046 BFGS: 241 17:23:50 388.494624 3.199624 BFGS: 242 17:23:50 387.847038 3.195193 BFGS: 243 17:23:50 387.199589 3.190754 BFGS: 244 17:23:51 386.552253 3.186304 BFGS: 245 17:23:51 385.905043 3.181845 BFGS: 246 17:23:51 385.257969 3.177376 BFGS: 247 17:23:51 384.611044 3.172898 BFGS: 248 17:23:51 383.964279 3.168410 BFGS: 249 17:23:52 383.317687 3.163912 BFGS: 250 17:23:52 382.671279 3.159405 BFGS: 251 17:23:52 382.025068 3.154889 BFGS: 252 17:23:52 381.379066 3.150363 BFGS: 253 17:23:53 380.733285 3.145855 BFGS: 254 17:23:53 380.087728 3.141376 BFGS: 255 17:23:54 379.442399 3.136888 BFGS: 256 17:23:54 378.797311 3.132391 BFGS: 257 17:23:54 378.152473 3.127888 BFGS: 258 17:23:55 377.507875 3.123381 BFGS: 259 17:23:55 376.863529 3.118863 BFGS: 260 17:23:55 376.219451 3.114336 BFGS: 261 17:23:56 375.575654 3.109799 BFGS: 262 17:23:56 374.932174 3.105254 BFGS: 263 17:23:56 374.289050 3.100698 BFGS: 264 17:23:56 373.646295 3.096136 BFGS: 265 17:23:57 373.003917 3.091566 BFGS: 266 17:23:57 372.361935 3.086986 BFGS: 267 17:23:57 371.720364 3.082397 BFGS: 268 17:23:58 371.079217 3.077799 BFGS: 269 17:23:58 370.438511 3.073192 BFGS: 270 17:23:58 369.798263 3.068575 BFGS: 271 17:23:59 369.158498 3.063950 BFGS: 272 17:23:59 368.519264 3.059316 BFGS: 273 17:23:59 367.880629 3.054674 BFGS: 274 17:24:00 367.242606 3.050024 BFGS: 275 17:24:00 366.605208 3.045365 BFGS: 276 17:24:00 365.968447 3.040699 BFGS: 277 17:24:01 365.332336 3.036030 BFGS: 278 17:24:01 364.696892 3.031379 BFGS: 279 17:24:01 364.062118 3.026754 BFGS: 280 17:24:02 363.428019 3.022125 BFGS: 281 17:24:02 362.794605 3.017493 BFGS: 282 17:24:02 362.161890 3.012867 BFGS: 283 17:24:03 361.529893 3.008247 BFGS: 284 17:24:03 360.898627 3.003618 BFGS: 285 17:24:03 360.268098 2.998988 BFGS: 286 17:24:04 359.638304 2.994350 BFGS: 287 17:24:04 359.009254 2.989704 BFGS: 288 17:24:04 358.380957 2.985049 BFGS: 289 17:24:05 357.753423 2.980387 BFGS: 290 17:24:05 357.126661 2.975717 BFGS: 291 17:24:05 356.500681 2.971038 BFGS: 292 17:24:06 355.875493 2.966352 BFGS: 293 17:24:06 355.251104 2.961659 BFGS: 294 17:24:06 354.627523 2.956957 BFGS: 295 17:24:06 354.004759 2.952248 BFGS: 296 17:24:07 353.382820 2.947532 BFGS: 297 17:24:07 352.761715 2.942830 BFGS: 298 17:24:08 352.141450 2.938119 BFGS: 299 17:24:08 351.522034 2.933402 BFGS: 300 17:24:09 350.903469 2.928679 BFGS: 301 17:24:09 350.285748 2.923950 BFGS: 302 17:24:10 349.668878 2.919214 BFGS: 303 17:24:11 349.052868 2.914471 BFGS: 304 17:24:11 348.437729 2.909724 BFGS: 305 17:24:12 347.823468 2.904993 BFGS: 306 17:24:12 347.210100 2.900259 BFGS: 307 17:24:13 346.597630 2.895519 BFGS: 308 17:24:13 345.986065 2.890771 BFGS: 309 17:24:14 345.375411 2.886016 BFGS: 310 17:24:15 344.765675 2.881254 BFGS: 311 17:24:15 344.156863 2.876485 BFGS: 312 17:24:16 343.548979 2.871709 BFGS: 313 17:24:16 342.942030 2.866927 BFGS: 314 17:24:17 342.336021 2.862138 BFGS: 315 17:24:18 341.730957 2.857343 BFGS: 316 17:24:18 341.126844 2.852542 BFGS: 317 17:24:19 340.523685 2.847735 BFGS: 318 17:24:20 339.921483 2.842922 BFGS: 319 17:24:20 339.320243 2.838103 BFGS: 320 17:24:21 338.719970 2.833279 BFGS: 321 17:24:21 338.120680 2.828469 BFGS: 322 17:24:22 337.522413 2.823652 BFGS: 323 17:24:23 336.925173 2.818830 BFGS: 324 17:24:23 336.328965 2.814003 BFGS: 325 17:24:24 335.733794 2.809170 BFGS: 326 17:24:25 335.139662 2.804332 BFGS: 327 17:24:25 334.546574 2.799490 BFGS: 328 17:24:26 333.954534 2.794642 BFGS: 329 17:24:27 333.363546 2.789790 BFGS: 330 17:24:27 332.773618 2.784952 BFGS: 331 17:24:28 332.184771 2.780116 BFGS: 332 17:24:28 331.597012 2.775853 BFGS: 333 17:24:29 331.010341 2.771822 BFGS: 334 17:24:30 330.424734 2.767822 BFGS: 335 17:24:30 329.840192 2.763824 BFGS: 336 17:24:31 329.256720 2.759828 BFGS: 337 17:24:32 328.674322 2.755833 BFGS: 338 17:24:33 328.092997 2.751884 BFGS: 339 17:24:33 327.512734 2.747944 BFGS: 340 17:24:34 326.933527 2.744019 BFGS: 341 17:24:34 326.355385 2.740107 BFGS: 342 17:24:35 325.778311 2.736196 BFGS: 343 17:24:36 325.202303 2.732285 BFGS: 344 17:24:37 324.627365 2.728374 BFGS: 345 17:24:37 324.053504 2.724463 BFGS: 346 17:24:38 323.480723 2.720551 BFGS: 347 17:24:39 322.909029 2.716640 BFGS: 348 17:24:39 322.338428 2.712727 BFGS: 349 17:24:40 321.768924 2.708814 BFGS: 350 17:24:41 321.200523 2.704913 BFGS: 351 17:24:41 320.633223 2.701043 BFGS: 352 17:24:42 320.067027 2.697174 BFGS: 353 17:24:43 319.501941 2.693363 BFGS: 354 17:24:43 318.937964 2.689626 BFGS: 355 17:24:44 318.375097 2.685914 BFGS: 356 17:24:45 317.813344 2.682218 BFGS: 357 17:24:45 317.252710 2.678520 BFGS: 358 17:24:46 316.693202 2.674833 BFGS: 359 17:24:46 316.134811 2.671199 BFGS: 360 17:24:47 315.577538 2.667580 BFGS: 361 17:24:48 315.021416 2.663964 BFGS: 362 17:24:49 314.466465 2.660449 BFGS: 363 17:24:49 313.912670 2.656929 BFGS: 364 17:24:50 313.360037 2.653407 BFGS: 365 17:24:50 312.808573 2.649881 BFGS: 366 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1.673050 BFGS: 749 17:28:18 170.458294 1.670956 BFGS: 750 17:28:18 170.207624 1.668860 BFGS: 751 17:28:18 169.957424 1.666762 BFGS: 752 17:28:19 169.707693 1.664662 BFGS: 753 17:28:19 169.458431 1.662561 BFGS: 754 17:28:20 169.209638 1.660457 BFGS: 755 17:28:20 168.961310 1.658359 BFGS: 756 17:28:20 168.713426 1.656272 BFGS: 757 17:28:21 168.465979 1.654183 BFGS: 758 17:28:21 168.218968 1.652092 BFGS: 759 17:28:22 167.972393 1.650000 BFGS: 760 17:28:23 167.726252 1.647911 BFGS: 761 17:28:23 167.480542 1.645819 BFGS: 762 17:28:23 167.235264 1.643726 BFGS: 763 17:28:24 166.990415 1.641630 BFGS: 764 17:28:24 166.745996 1.639533 BFGS: 765 17:28:25 166.502006 1.637433 BFGS: 766 17:28:25 166.258445 1.635331 BFGS: 767 17:28:25 166.015312 1.633227 BFGS: 768 17:28:26 165.772607 1.631121 BFGS: 769 17:28:26 165.530329 1.629012 BFGS: 770 17:28:26 165.288477 1.626902 BFGS: 771 17:28:26 165.047052 1.624789 BFGS: 772 17:28:27 164.806053 1.622675 BFGS: 773 17:28:27 164.565479 1.620558 BFGS: 774 17:28:28 164.325331 1.618439 BFGS: 775 17:28:28 164.085606 1.616318 BFGS: 776 17:28:28 163.846306 1.614195 BFGS: 777 17:28:29 163.607430 1.612076 BFGS: 778 17:28:29 163.368975 1.609955 BFGS: 779 17:28:29 163.130943 1.607832 BFGS: 780 17:28:30 162.893333 1.605707 BFGS: 781 17:28:30 162.656134 1.603661 BFGS: 782 17:28:30 162.419329 1.601621 BFGS: 783 17:28:31 162.182916 1.599579 BFGS: 784 17:28:31 161.946896 1.597535 BFGS: 785 17:28:31 161.711269 1.595489 BFGS: 786 17:28:32 161.476034 1.593441 BFGS: 787 17:28:32 161.241192 1.591391 BFGS: 788 17:28:32 161.006741 1.589339 BFGS: 789 17:28:33 160.772683 1.587285 BFGS: 790 17:28:33 160.539017 1.585235 BFGS: 791 17:28:34 160.305738 1.583236 BFGS: 792 17:28:34 160.072828 1.581251 BFGS: 793 17:28:35 159.840285 1.579265 BFGS: 794 17:28:35 159.608108 1.577277 BFGS: 795 17:28:36 159.376295 1.575287 BFGS: 796 17:28:36 159.144848 1.573295 BFGS: 797 17:28:37 158.913766 1.571301 BFGS: 798 17:28:37 158.683049 1.569305 BFGS: 799 17:28:37 158.452698 1.567307 BFGS: 800 17:28:37 158.222712 1.565308 BFGS: 801 17:28:38 157.993091 1.563306 BFGS: 802 17:28:38 157.763836 1.561303 BFGS: 803 17:28:38 157.534947 1.559298 BFGS: 804 17:28:38 157.306424 1.557291 BFGS: 805 17:28:39 157.078267 1.555282 BFGS: 806 17:28:39 156.850476 1.553271 BFGS: 807 17:28:39 156.623052 1.551259 BFGS: 808 17:28:40 156.395995 1.549260 BFGS: 809 17:28:40 156.169305 1.547258 BFGS: 810 17:28:40 155.942983 1.545255 BFGS: 811 17:28:41 155.717030 1.543249 BFGS: 812 17:28:41 155.491444 1.541242 BFGS: 813 17:28:41 155.266228 1.539234 BFGS: 814 17:28:42 155.041380 1.537223 BFGS: 815 17:28:42 154.816902 1.535211 BFGS: 816 17:28:42 154.592793 1.533197 BFGS: 817 17:28:43 154.369054 1.531182 BFGS: 818 17:28:43 154.145685 1.529164 BFGS: 819 17:28:43 153.922686 1.527145 BFGS: 820 17:28:44 153.700058 1.525125 BFGS: 821 17:28:44 153.477802 1.523168 BFGS: 822 17:28:44 153.255891 1.521243 BFGS: 823 17:28:44 153.034312 1.519317 BFGS: 824 17:28:45 152.813066 1.517388 BFGS: 825 17:28:45 152.592154 1.515458 BFGS: 826 17:28:45 152.371572 1.513527 BFGS: 827 17:28:46 152.151308 1.511594 BFGS: 828 17:28:46 151.931365 1.509673 BFGS: 829 17:28:46 151.711750 1.507792 BFGS: 830 17:28:46 151.492468 1.505910 BFGS: 831 17:28:47 151.273521 1.504026 BFGS: 832 17:28:47 151.054911 1.502141 BFGS: 833 17:28:47 150.836637 1.500319 BFGS: 834 17:28:48 150.618702 1.498741 BFGS: 835 17:28:48 150.401106 1.497163 BFGS: 836 17:28:48 150.183852 1.495584 BFGS: 837 17:28:49 149.966939 1.494005 BFGS: 838 17:28:49 149.750369 1.492426 BFGS: 839 17:28:49 149.534144 1.490846 BFGS: 840 17:28:49 149.318265 1.489266 BFGS: 841 17:28:50 149.102733 1.487685 BFGS: 842 17:28:50 148.887548 1.486103 BFGS: 843 17:28:50 148.672713 1.484521 BFGS: 844 17:28:51 148.458229 1.482938 BFGS: 845 17:28:51 148.244096 1.481355 BFGS: 846 17:28:51 148.030317 1.479771 BFGS: 847 17:28:52 147.816891 1.478186 BFGS: 848 17:28:52 147.603821 1.476601 BFGS: 849 17:28:52 147.391107 1.475015 BFGS: 850 17:28:52 147.178751 1.473428 BFGS: 851 17:28:53 146.966754 1.471840 BFGS: 852 17:28:53 146.755116 1.470251 BFGS: 853 17:28:53 146.543840 1.468662 BFGS: 854 17:28:54 146.332926 1.467072 BFGS: 855 17:28:54 146.122375 1.465481 BFGS: 856 17:28:54 145.912189 1.463889 BFGS: 857 17:28:55 145.702368 1.462296 BFGS: 858 17:28:55 145.492913 1.460702 BFGS: 859 17:28:55 145.283826 1.459112 BFGS: 860 17:28:56 145.075108 1.457525 BFGS: 861 17:28:56 144.866760 1.455937 BFGS: 862 17:28:56 144.658784 1.454348 BFGS: 863 17:28:57 144.451180 1.452758 BFGS: 864 17:28:57 144.243949 1.451167 BFGS: 865 17:28:57 144.037093 1.449574 BFGS: 866 17:28:58 143.830612 1.447981 BFGS: 867 17:28:58 143.624507 1.446386 BFGS: 868 17:28:58 143.418779 1.444791 BFGS: 869 17:28:58 143.213428 1.443194 BFGS: 870 17:28:59 143.008456 1.441596 BFGS: 871 17:28:59 142.803863 1.439997 BFGS: 872 17:28:59 142.599651 1.438396 BFGS: 873 17:29:00 142.395819 1.436795 BFGS: 874 17:29:00 142.192368 1.435192 BFGS: 875 17:29:00 141.989300 1.433588 BFGS: 876 17:29:01 141.786615 1.431982 BFGS: 877 17:29:01 141.584314 1.430376 BFGS: 878 17:29:02 141.382396 1.428768 BFGS: 879 17:29:02 141.180864 1.427158 BFGS: 880 17:29:03 140.979717 1.425548 BFGS: 881 17:29:03 140.778956 1.423935 BFGS: 882 17:29:03 140.578581 1.422322 BFGS: 883 17:29:03 140.378594 1.420707 BFGS: 884 17:29:03 140.178994 1.419091 BFGS: 885 17:29:04 139.979782 1.417473 BFGS: 886 17:29:04 139.780958 1.415854 BFGS: 887 17:29:04 139.582524 1.414233 BFGS: 888 17:29:04 139.384479 1.412611 BFGS: 889 17:29:05 139.186823 1.410988 BFGS: 890 17:29:05 138.989558 1.409363 BFGS: 891 17:29:05 138.792682 1.407736 BFGS: 892 17:29:05 138.596198 1.406108 BFGS: 893 17:29:06 138.400104 1.404478 BFGS: 894 17:29:06 138.204402 1.402847 BFGS: 895 17:29:06 138.009091 1.401214 BFGS: 896 17:29:07 137.814171 1.399580 BFGS: 897 17:29:08 137.619644 1.397944 BFGS: 898 17:29:09 137.425508 1.396306 BFGS: 899 17:29:10 137.231765 1.394667 BFGS: 900 17:29:10 137.038413 1.393026 BFGS: 901 17:29:11 136.845453 1.391403 BFGS: 902 17:29:11 136.652880 1.389821 BFGS: 903 17:29:11 136.460693 1.388248 BFGS: 904 17:29:12 136.268880 1.386684 BFGS: 905 17:29:12 136.077434 1.385120 BFGS: 906 17:29:13 135.886357 1.383560 BFGS: 907 17:29:13 135.695654 1.382008 BFGS: 908 17:29:14 135.505327 1.380455 BFGS: 909 17:29:14 135.315375 1.378900 BFGS: 910 17:29:14 135.125800 1.377343 BFGS: 911 17:29:15 134.936601 1.375784 BFGS: 912 17:29:15 134.747778 1.374224 BFGS: 913 17:29:15 134.559331 1.372662 BFGS: 914 17:29:16 134.371261 1.371098 BFGS: 915 17:29:16 134.183567 1.369533 BFGS: 916 17:29:17 133.996249 1.367966 BFGS: 917 17:29:17 133.809305 1.366438 BFGS: 918 17:29:18 133.622719 1.364937 BFGS: 919 17:29:19 133.436489 1.363434 BFGS: 920 17:29:19 133.250612 1.361930 BFGS: 921 17:29:19 133.065091 1.360424 BFGS: 922 17:29:19 132.879924 1.358917 BFGS: 923 17:29:20 132.695111 1.357408 BFGS: 924 17:29:20 132.510652 1.355898 BFGS: 925 17:29:21 132.326546 1.354386 BFGS: 926 17:29:21 132.142794 1.352872 BFGS: 927 17:29:21 131.959396 1.351356 BFGS: 928 17:29:21 131.776351 1.349838 BFGS: 929 17:29:22 131.593658 1.348319 BFGS: 930 17:29:22 131.411318 1.346798 BFGS: 931 17:29:22 131.229331 1.345275 BFGS: 932 17:29:22 131.047697 1.343751 BFGS: 933 17:29:22 130.866417 1.342224 BFGS: 934 17:29:22 130.685490 1.340696 BFGS: 935 17:29:23 130.504917 1.339166 BFGS: 936 17:29:23 130.324695 1.337634 BFGS: 937 17:29:23 130.144827 1.336100 BFGS: 938 17:29:24 129.965310 1.334564 BFGS: 939 17:29:24 129.786145 1.333026 BFGS: 940 17:29:24 129.607331 1.331485 BFGS: 941 17:29:25 129.428868 1.329943 BFGS: 942 17:29:25 129.250756 1.328399 BFGS: 943 17:29:25 129.072994 1.326862 BFGS: 944 17:29:26 128.895588 1.325348 BFGS: 945 17:29:26 128.718539 1.323832 BFGS: 946 17:29:26 128.541847 1.322314 BFGS: 947 17:29:26 128.365512 1.320794 BFGS: 948 17:29:27 128.189532 1.319271 BFGS: 949 17:29:27 128.013909 1.317746 BFGS: 950 17:29:27 127.838640 1.316219 BFGS: 951 17:29:28 127.663725 1.314691 BFGS: 952 17:29:28 127.489159 1.313165 BFGS: 953 17:29:29 127.314938 1.311636 BFGS: 954 17:29:29 127.141063 1.310106 BFGS: 955 17:29:30 126.967532 1.308591 BFGS: 956 17:29:30 126.794343 1.307081 BFGS: 957 17:29:31 126.621494 1.305569 BFGS: 958 17:29:31 126.448983 1.304055 BFGS: 959 17:29:31 126.276812 1.302540 BFGS: 960 17:29:31 126.104965 1.301050 BFGS: 961 17:29:33 125.933420 1.299561 BFGS: 962 17:29:33 125.762173 1.298071 BFGS: 963 17:29:34 125.591225 1.296578 BFGS: 964 17:29:34 125.420575 1.295083 BFGS: 965 17:29:34 125.250222 1.293586 BFGS: 966 17:29:35 125.080166 1.292087 BFGS: 967 17:29:35 124.910405 1.290586 BFGS: 968 17:29:36 124.740937 1.289091 BFGS: 969 17:29:36 124.571745 1.287600 BFGS: 970 17:29:37 124.402822 1.286123 BFGS: 971 17:29:37 124.234149 1.284669 BFGS: 972 17:29:37 124.065723 1.283214 BFGS: 973 17:29:38 123.897538 1.281797 BFGS: 974 17:29:38 123.729583 1.280392 BFGS: 975 17:29:38 123.561854 1.278984 BFGS: 976 17:29:39 123.394350 1.277575 BFGS: 977 17:29:39 123.227072 1.276163 BFGS: 978 17:29:40 123.060017 1.274749 BFGS: 979 17:29:40 122.893186 1.273333 BFGS: 980 17:29:41 122.726577 1.271915 BFGS: 981 17:29:41 122.560189 1.270494 BFGS: 982 17:29:41 122.394022 1.269071 BFGS: 983 17:29:42 122.228076 1.267646 BFGS: 984 17:29:42 122.062348 1.266219 BFGS: 985 17:29:43 121.896839 1.264804 BFGS: 986 17:29:43 121.731538 1.263433 BFGS: 987 17:29:43 121.566438 1.262060 BFGS: 988 17:29:44 121.401538 1.260685 BFGS: 989 17:29:44 121.236837 1.259307 BFGS: 990 17:29:44 121.072334 1.257929 BFGS: 991 17:29:44 120.908021 1.256552 BFGS: 992 17:29:45 120.743898 1.255174 BFGS: 993 17:29:45 120.579962 1.253793 BFGS: 994 17:29:45 120.416213 1.252410 BFGS: 995 17:29:46 120.252651 1.251024 BFGS: 996 17:29:46 120.089274 1.249637 BFGS: 997 17:29:46 119.926082 1.248247 BFGS: 998 17:29:46 119.763075 1.246854 BFGS: 999 17:29:47 119.600252 1.245460 BFGS: 1000 17:29:47 119.437612 1.244063 BFGS: 1001 17:29:47 119.275155 1.242663 BFGS: 1002 17:29:48 119.112880 1.241262 BFGS: 1003 17:29:48 118.950787 1.239857 BFGS: 1004 17:29:48 118.788875 1.238451 BFGS: 1005 17:29:48 118.627144 1.237043 BFGS: 1006 17:29:49 118.465592 1.235636 BFGS: 1007 17:29:49 118.304216 1.234226 BFGS: 1008 17:29:49 118.143017 1.232814 BFGS: 1009 17:29:49 117.981994 1.231400 BFGS: 1010 17:29:50 117.821147 1.229983 BFGS: 1011 17:29:50 117.660475 1.228563 BFGS: 1012 17:29:50 117.499979 1.227142 BFGS: 1013 17:29:51 117.339659 1.225719 BFGS: 1014 17:29:51 117.179521 1.224295 BFGS: 1015 17:29:51 117.019564 1.222868 BFGS: 1016 17:29:51 116.859788 1.221439 BFGS: 1017 17:29:52 116.700193 1.220007 BFGS: 1018 17:29:52 116.540779 1.218572 BFGS: 1019 17:29:52 116.381545 1.217135 BFGS: 1020 17:29:53 116.222490 1.215696 BFGS: 1021 17:29:53 116.063616 1.214253 BFGS: 1022 17:29:53 115.904920 1.212808 BFGS: 1023 17:29:54 115.746405 1.211361 BFGS: 1024 17:29:54 115.588068 1.209911 BFGS: 1025 17:29:54 115.429910 1.208458 BFGS: 1026 17:29:54 115.271931 1.207003 BFGS: 1027 17:29:55 115.114130 1.205546 BFGS: 1028 17:29:55 114.956508 1.204085 BFGS: 1029 17:29:55 114.799065 1.202623 BFGS: 1030 17:29:56 114.641800 1.201157 BFGS: 1031 17:29:56 114.484713 1.199689 BFGS: 1032 17:29:56 114.327804 1.198219 BFGS: 1033 17:29:56 114.171073 1.196745 BFGS: 1034 17:29:57 114.014521 1.195270 BFGS: 1035 17:29:57 113.858147 1.193791 BFGS: 1036 17:29:57 113.701951 1.192311 BFGS: 1037 17:29:58 113.545933 1.190827 BFGS: 1038 17:29:58 113.390093 1.189341 BFGS: 1039 17:29:58 113.234432 1.187853 BFGS: 1040 17:29:58 113.078949 1.186363 BFGS: 1041 17:29:59 112.923640 1.184876 BFGS: 1042 17:29:59 112.768503 1.183386 BFGS: 1043 17:29:59 112.613538 1.181894 BFGS: 1044 17:30:00 112.458743 1.180399 BFGS: 1045 17:30:00 112.304120 1.178902 BFGS: 1046 17:30:00 112.149664 1.177430 BFGS: 1047 17:30:00 111.995350 1.175989 BFGS: 1048 17:30:01 111.841170 1.174546 BFGS: 1049 17:30:01 111.687116 1.173161 BFGS: 1050 17:30:01 111.533178 1.171779 BFGS: 1051 17:30:01 111.379357 1.170393 BFGS: 1052 17:30:02 111.225654 1.169006 BFGS: 1053 17:30:02 111.072067 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17:35:56 4.771897 0.197116 BFGS: 2512 17:35:57 4.750275 0.196497 BFGS: 2513 17:35:57 4.728735 0.195871 BFGS: 2514 17:35:57 4.707277 0.195238 BFGS: 2515 17:35:58 4.685902 0.194597 BFGS: 2516 17:35:58 4.664608 0.193949 BFGS: 2517 17:35:59 4.643396 0.193294 BFGS: 2518 17:35:59 4.622265 0.192631 BFGS: 2519 17:35:59 4.601215 0.191962 BFGS: 2520 17:36:00 4.580246 0.191285 BFGS: 2521 17:36:01 4.559357 0.190601 BFGS: 2522 17:36:01 4.538548 0.189911 BFGS: 2523 17:36:02 4.517819 0.189213 BFGS: 2524 17:36:03 4.497170 0.188508 BFGS: 2525 17:36:03 4.476599 0.187796 BFGS: 2526 17:36:03 4.456107 0.187078 BFGS: 2527 17:36:03 4.435694 0.186352 BFGS: 2528 17:36:03 4.415359 0.185620 BFGS: 2529 17:36:04 4.395100 0.184881 BFGS: 2530 17:36:04 4.374923 0.184135 BFGS: 2531 17:36:04 4.354827 0.183383 BFGS: 2532 17:36:04 4.334812 0.182624 BFGS: 2533 17:36:04 4.314877 0.181860 BFGS: 2534 17:36:05 4.295022 0.181089 BFGS: 2535 17:36:05 4.275246 0.180311 BFGS: 2536 17:36:05 4.255549 0.179528 BFGS: 2537 17:36:05 4.235931 0.178738 BFGS: 2538 17:36:05 4.216391 0.177943 BFGS: 2539 17:36:05 4.196927 0.177141 BFGS: 2540 17:36:06 4.177543 0.176333 BFGS: 2541 17:36:06 4.158240 0.175519 BFGS: 2542 17:36:06 4.139017 0.174699 BFGS: 2543 17:36:06 4.119877 0.173873 BFGS: 2544 17:36:06 4.100821 0.173041 BFGS: 2545 17:36:06 4.081850 0.172203 BFGS: 2546 17:36:07 4.062965 0.171361 BFGS: 2547 17:36:07 4.044165 0.170512 BFGS: 2548 17:36:07 4.025449 0.169659 BFGS: 2549 17:36:07 4.006817 0.168800 BFGS: 2550 17:36:07 3.988269 0.167936 BFGS: 2551 17:36:07 3.969802 0.167067 BFGS: 2552 17:36:08 3.951399 0.166193 BFGS: 2553 17:36:08 3.933071 0.165317 BFGS: 2554 17:36:08 3.914813 0.164438 BFGS: 2555 17:36:08 3.896633 0.163557 BFGS: 2556 17:36:08 3.878530 0.162674 BFGS: 2557 17:36:08 3.860504 0.161789 BFGS: 2558 17:36:08 3.842554 0.160903 BFGS: 2559 17:36:09 3.824681 0.160015 BFGS: 2560 17:36:09 3.806892 0.159125 BFGS: 2561 17:36:09 3.789169 0.158230 BFGS: 2562 17:36:09 3.771511 0.157332 BFGS: 2563 17:36:09 3.753917 0.156430 BFGS: 2564 17:36:09 3.736386 0.155525 BFGS: 2565 17:36:09 3.718918 0.154617 BFGS: 2566 17:36:10 3.701509 0.153705 BFGS: 2567 17:36:10 3.684164 0.152791 BFGS: 2568 17:36:10 3.666884 0.151875 BFGS: 2569 17:36:10 3.649669 0.150958 BFGS: 2570 17:36:10 3.632518 0.150044 BFGS: 2571 17:36:10 3.615431 0.149135 BFGS: 2572 17:36:11 3.598407 0.148225 BFGS: 2573 17:36:11 3.581446 0.147312 BFGS: 2574 17:36:11 3.564546 0.146399 BFGS: 2575 17:36:11 3.547707 0.145483 BFGS: 2576 17:36:11 3.530929 0.144567 BFGS: 2577 17:36:11 3.514210 0.143649 BFGS: 2578 17:36:11 3.497550 0.142730 BFGS: 2579 17:36:12 3.480947 0.141810 BFGS: 2580 17:36:12 3.464402 0.140890 BFGS: 2581 17:36:12 3.447913 0.139968 BFGS: 2582 17:36:12 3.431479 0.139047 BFGS: 2583 17:36:12 3.415100 0.138125 BFGS: 2584 17:36:12 3.398776 0.137202 BFGS: 2585 17:36:13 3.382505 0.136280 BFGS: 2586 17:36:13 3.366287 0.135358 BFGS: 2587 17:36:13 3.350120 0.134436 BFGS: 2588 17:36:13 3.334006 0.133514 BFGS: 2589 17:36:13 3.317942 0.132593 BFGS: 2590 17:36:13 3.301928 0.131673 BFGS: 2591 17:36:14 3.285963 0.130753 BFGS: 2592 17:36:14 3.270046 0.129834 BFGS: 2593 17:36:14 3.254178 0.128918 BFGS: 2594 17:36:14 3.238361 0.128003 BFGS: 2595 17:36:14 3.222592 0.127090 BFGS: 2596 17:36:15 3.206871 0.126180 BFGS: 2597 17:36:15 3.191198 0.125464 BFGS: 2598 17:36:16 3.175573 0.124930 BFGS: 2599 17:36:16 3.159999 0.124396 BFGS: 2600 17:36:16 3.144475 0.123861 BFGS: 2601 17:36:16 3.128998 0.123325 BFGS: 2602 17:36:16 3.113566 0.122790 BFGS: 2603 17:36:17 3.098179 0.122254 BFGS: 2604 17:36:17 3.082837 0.121718 BFGS: 2605 17:36:17 3.067539 0.121183 BFGS: 2606 17:36:17 3.052283 0.120647 BFGS: 2607 17:36:18 3.037069 0.120111 BFGS: 2608 17:36:18 3.021896 0.119576 BFGS: 2609 17:36:18 3.006763 0.119042 BFGS: 2610 17:36:19 2.991669 0.118508 BFGS: 2611 17:36:19 2.976618 0.117978 BFGS: 2612 17:36:20 2.961610 0.117449 BFGS: 2613 17:36:20 2.946644 0.116924 BFGS: 2614 17:36:20 2.931718 0.116401 BFGS: 2615 17:36:21 2.916828 0.115882 BFGS: 2616 17:36:21 2.901975 0.115366 BFGS: 2617 17:36:21 2.887159 0.114855 BFGS: 2618 17:36:22 2.872379 0.114347 BFGS: 2619 17:36:22 2.857634 0.113844 BFGS: 2620 17:36:23 2.842925 0.113346 BFGS: 2621 17:36:23 2.828250 0.112852 BFGS: 2622 17:36:23 2.813609 0.112362 BFGS: 2623 17:36:23 2.799001 0.112256 BFGS: 2624 17:36:24 2.784427 0.112370 BFGS: 2625 17:36:24 2.769885 0.112485 BFGS: 2626 17:36:24 2.755375 0.112599 BFGS: 2627 17:36:24 2.740898 0.112714 BFGS: 2628 17:36:24 2.726451 0.112828 BFGS: 2629 17:36:25 2.712036 0.112942 BFGS: 2630 17:36:25 2.697652 0.113056 BFGS: 2631 17:36:25 2.683296 0.113169 BFGS: 2632 17:36:26 2.668965 0.113281 BFGS: 2633 17:36:26 2.654660 0.113393 BFGS: 2634 17:36:26 2.640382 0.113504 BFGS: 2635 17:36:26 2.626130 0.113613 BFGS: 2636 17:36:27 2.611905 0.113722 BFGS: 2637 17:36:27 2.597705 0.113829 BFGS: 2638 17:36:28 2.583532 0.113935 BFGS: 2639 17:36:28 2.569385 0.114039 BFGS: 2640 17:36:28 2.555263 0.114141 BFGS: 2641 17:36:29 2.541167 0.114242 BFGS: 2642 17:36:29 2.527096 0.114341 BFGS: 2643 17:36:30 2.513050 0.114438 BFGS: 2644 17:36:30 2.499030 0.114533 BFGS: 2645 17:36:30 2.485034 0.114626 BFGS: 2646 17:36:31 2.471064 0.114716 BFGS: 2647 17:36:31 2.457119 0.114804 BFGS: 2648 17:36:31 2.443202 0.114890 BFGS: 2649 17:36:32 2.429311 0.114974 BFGS: 2650 17:36:32 2.415448 0.115055 BFGS: 2651 17:36:32 2.401611 0.115135 BFGS: 2652 17:36:33 2.387801 0.115212 BFGS: 2653 17:36:33 2.374017 0.115286 BFGS: 2654 17:36:33 2.360260 0.115358 BFGS: 2655 17:36:33 2.346528 0.115427 BFGS: 2656 17:36:34 2.332824 0.115493 BFGS: 2657 17:36:34 2.319145 0.115556 BFGS: 2658 17:36:34 2.305492 0.115616 BFGS: 2659 17:36:35 2.291861 0.115673 BFGS: 2660 17:36:35 2.278258 0.115726 BFGS: 2661 17:36:35 2.264700 0.115774 BFGS: 2662 17:36:35 2.251174 0.115815 BFGS: 2663 17:36:35 2.237682 0.115849 BFGS: 2664 17:36:36 2.224221 0.115876 BFGS: 2665 17:36:36 2.210793 0.115897 BFGS: 2666 17:36:36 2.197395 0.115910 BFGS: 2667 17:36:36 2.184030 0.115917 BFGS: 2668 17:36:36 2.170697 0.115917 BFGS: 2669 17:36:36 2.157397 0.115909 BFGS: 2670 17:36:37 2.144130 0.115895 BFGS: 2671 17:36:37 2.130894 0.115873 BFGS: 2672 17:36:37 2.117695 0.115844 BFGS: 2673 17:36:37 2.104535 0.115806 BFGS: 2674 17:36:37 2.091410 0.115759 BFGS: 2675 17:36:37 2.078320 0.115703 BFGS: 2676 17:36:38 2.065264 0.115638 BFGS: 2677 17:36:38 2.052243 0.115564 BFGS: 2678 17:36:38 2.039258 0.115480 BFGS: 2679 17:36:39 2.026311 0.115386 BFGS: 2680 17:36:39 2.013388 0.115280 BFGS: 2681 17:36:39 2.000488 0.115162 BFGS: 2682 17:36:40 1.987611 0.115032 BFGS: 2683 17:36:40 1.974756 0.114890 BFGS: 2684 17:36:40 1.961925 0.114736 BFGS: 2685 17:36:41 1.949116 0.114569 BFGS: 2686 17:36:41 1.936330 0.114399 BFGS: 2687 17:36:41 1.923566 0.114230 BFGS: 2688 17:36:42 1.910829 0.114048 BFGS: 2689 17:36:42 1.898118 0.113852 BFGS: 2690 17:36:42 1.885432 0.113642 BFGS: 2691 17:36:43 1.872774 0.113419 BFGS: 2692 17:36:43 1.860141 0.113183 BFGS: 2693 17:36:43 1.847533 0.112933 BFGS: 2694 17:36:44 1.834948 0.112670 BFGS: 2695 17:36:44 1.822387 0.112393 BFGS: 2696 17:36:45 1.809848 0.112103 BFGS: 2697 17:36:45 1.797333 0.111800 BFGS: 2698 17:36:45 1.784842 0.111484 BFGS: 2699 17:36:45 1.772401 0.111152 BFGS: 2700 17:36:46 1.759962 0.110799 BFGS: 2701 17:36:46 1.747537 0.110425 BFGS: 2702 17:36:46 1.735136 0.110030 BFGS: 2703 17:36:47 1.722762 0.109613 BFGS: 2704 17:36:47 1.710416 0.109175 BFGS: 2705 17:36:47 1.698097 0.108716 BFGS: 2706 17:36:47 1.685805 0.108236 BFGS: 2707 17:36:47 1.673540 0.107734 BFGS: 2708 17:36:47 1.661303 0.107211 BFGS: 2709 17:36:48 1.649093 0.106666 BFGS: 2710 17:36:48 1.636910 0.106262 BFGS: 2711 17:36:49 1.624755 0.105967 BFGS: 2712 17:36:49 1.612628 0.105640 BFGS: 2713 17:36:50 1.600528 0.105279 BFGS: 2714 17:36:50 1.588455 0.104886 BFGS: 2715 17:36:51 1.576410 0.104461 BFGS: 2716 17:36:51 1.564393 0.104002 BFGS: 2717 17:36:51 1.552403 0.103510 BFGS: 2718 17:36:51 1.540441 0.102985 BFGS: 2719 17:36:51 1.528503 0.102427 BFGS: 2720 17:36:52 1.516592 0.101836 BFGS: 2721 17:36:52 1.504710 0.101213 BFGS: 2722 17:36:52 1.492855 0.100557 BFGS: 2723 17:36:52 1.481028 0.099869 BFGS: 2724 17:36:52 1.469244 0.099149 BFGS: 2725 17:36:52 1.457464 0.098381 BFGS: 2726 17:36:53 1.445681 0.097561 BFGS: 2727 17:36:53 1.433893 0.096686 BFGS: 2728 17:36:53 1.422103 0.095754 BFGS: 2729 17:36:53 1.410307 0.094766 BFGS: 2730 17:36:53 1.398507 0.093720 BFGS: 2731 17:36:53 1.386701 0.092615 BFGS: 2732 17:36:53 1.374888 0.091451 BFGS: 2733 17:36:54 1.363067 0.090225 BFGS: 2734 17:36:54 1.351238 0.088938 BFGS: 2735 17:36:54 1.339399 0.087588 BFGS: 2736 17:36:54 1.327549 0.086174 BFGS: 2737 17:36:54 1.315665 0.084695 BFGS: 2738 17:36:54 1.303784 0.083161 BFGS: 2739 17:36:55 1.291908 0.083177 BFGS: 2740 17:36:55 1.280042 0.084141 BFGS: 2741 17:36:55 1.268183 0.085100 BFGS: 2742 17:36:55 1.256331 0.086052 BFGS: 2743 17:36:55 1.244483 0.086991 BFGS: 2744 17:36:56 1.232636 0.087915 BFGS: 2745 17:36:56 1.220794 0.088820 BFGS: 2746 17:36:56 1.208957 0.089700 BFGS: 2747 17:36:56 1.197120 0.090552 BFGS: 2748 17:36:56 1.185310 0.091375 BFGS: 2749 17:36:56 1.173546 0.092163 BFGS: 2750 17:36:57 1.161824 0.092913 BFGS: 2751 17:36:57 1.150152 0.093623 BFGS: 2752 17:36:57 1.138526 0.094289 BFGS: 2753 17:36:57 1.126938 0.094907 BFGS: 2754 17:36:57 1.115379 0.095477 BFGS: 2755 17:36:58 1.103856 0.095998 BFGS: 2756 17:36:58 1.092364 0.096466 BFGS: 2757 17:36:59 1.080898 0.096877 BFGS: 2758 17:36:59 1.069458 0.097229 BFGS: 2759 17:36:59 1.058036 0.097518 BFGS: 2760 17:36:59 1.046620 0.097740 BFGS: 2761 17:36:59 1.035204 0.097891 BFGS: 2762 17:36:59 1.023788 0.097971 BFGS: 2763 17:37:00 1.012376 0.097976 BFGS: 2764 17:37:00 1.000967 0.097903 BFGS: 2765 17:37:00 0.989551 0.097750 BFGS: 2766 17:37:00 0.978122 0.097512 BFGS: 2767 17:37:01 0.966675 0.097188 BFGS: 2768 17:37:01 0.955203 0.096775 BFGS: 2769 17:37:01 0.943699 0.096271 BFGS: 2770 17:37:01 0.932161 0.097006 BFGS: 2771 17:37:01 0.920589 0.098907 BFGS: 2772 17:37:01 0.908978 0.100712 BFGS: 2773 17:37:01 0.897321 0.102414 BFGS: 2774 17:37:02 0.885613 0.104008 BFGS: 2775 17:37:02 0.873848 0.105488 BFGS: 2776 17:37:02 0.862023 0.106848 BFGS: 2777 17:37:02 0.850132 0.108082 BFGS: 2778 17:37:02 0.838171 0.109184 BFGS: 2779 17:37:02 0.826137 0.110148 BFGS: 2780 17:37:03 0.814026 0.110970 BFGS: 2781 17:37:03 0.801797 0.111646 BFGS: 2782 17:37:03 0.789496 0.112190 BFGS: 2783 17:37:03 0.777126 0.112599 BFGS: 2784 17:37:04 0.764690 0.112869 BFGS: 2785 17:37:04 0.752194 0.112994 BFGS: 2786 17:37:04 0.739642 0.112971 BFGS: 2787 17:37:04 0.727039 0.112796 BFGS: 2788 17:37:04 0.714390 0.112465 BFGS: 2789 17:37:05 0.701684 0.111974 BFGS: 2790 17:37:05 0.688889 0.111337 BFGS: 2791 17:37:05 0.676045 0.110562 BFGS: 2792 17:37:05 0.663168 0.109651 BFGS: 2793 17:37:05 0.650290 0.108607 BFGS: 2794 17:37:05 0.637419 0.107429 BFGS: 2795 17:37:06 0.624565 0.106124 BFGS: 2796 17:37:06 0.611893 0.104734 BFGS: 2797 17:37:06 0.599409 0.103261 BFGS: 2798 17:37:06 0.587112 0.101706 BFGS: 2799 17:37:06 0.575002 0.100073 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17:37:09 0.309640 0.064535 BFGS: 2827 17:37:09 0.301525 0.064109 BFGS: 2828 17:37:09 0.293621 0.063666 BFGS: 2829 17:37:09 0.285939 0.063206 BFGS: 2830 17:37:10 0.278486 0.062729 BFGS: 2831 17:37:10 0.271269 0.062236 BFGS: 2832 17:37:10 0.264293 0.061727 BFGS: 2833 17:37:10 0.257566 0.061202 BFGS: 2834 17:37:10 0.251134 0.060662 BFGS: 2835 17:37:11 0.245003 0.060108 BFGS: 2836 17:37:11 0.239162 0.059539 BFGS: 2837 17:37:11 0.233605 0.058956 BFGS: 2838 17:37:11 0.228309 0.058360 BFGS: 2839 17:37:11 0.223290 0.057754 BFGS: 2840 17:37:11 0.218527 0.057137 BFGS: 2841 17:37:11 0.214001 0.056510 BFGS: 2842 17:37:12 0.209691 0.055698 BFGS: 2843 17:37:12 0.205605 0.054521 BFGS: 2844 17:37:12 0.201748 0.053345 BFGS: 2845 17:37:12 0.198096 0.052172 BFGS: 2846 17:37:12 0.194618 0.051001 BFGS: 2847 17:37:12 0.191286 0.049836 BFGS: 2848 17:37:12 0.188089 0.048677 BFGS: 2849 17:37:12 0.185015 0.047524 BFGS: 2850 17:37:13 0.182048 0.046375 BFGS: 2851 17:37:13 0.179176 0.045231 BFGS: 2852 17:37:13 0.176380 0.044143 BFGS: 2853 17:37:13 0.173664 0.043063 BFGS: 2854 17:37:13 0.171027 0.042593 BFGS: 2855 17:37:13 0.168459 0.042820 BFGS: 2856 17:37:14 0.165955 0.042996 BFGS: 2857 17:37:14 0.163507 0.043113 BFGS: 2858 17:37:14 0.161107 0.043002 BFGS: 2859 17:37:14 0.158751 0.042857 BFGS: 2860 17:37:14 0.156433 0.042678 BFGS: 2861 17:37:14 0.154149 0.042465 BFGS: 2862 17:37:14 0.151895 0.042220 BFGS: 2863 17:37:15 0.149667 0.041942 BFGS: 2864 17:37:15 0.147463 0.041631 BFGS: 2865 17:37:15 0.145278 0.041287 BFGS: 2866 17:37:15 0.143109 0.040910 BFGS: 2867 17:37:15 0.140953 0.040498 BFGS: 2868 17:37:15 0.138809 0.040051 BFGS: 2869 17:37:15 0.136674 0.039539 BFGS: 2870 17:37:15 0.134531 0.038826 BFGS: 2871 17:37:16 0.132389 0.038655 BFGS: 2872 17:37:16 0.130250 0.039045 BFGS: 2873 17:37:16 0.128113 0.039404 BFGS: 2874 17:37:17 0.125980 0.039731 BFGS: 2875 17:37:17 0.123847 0.040024 BFGS: 2876 17:37:17 0.121713 0.040281 BFGS: 2877 17:37:17 0.119559 0.040498 BFGS: 2878 17:37:17 0.117365 0.040672 BFGS: 2879 17:37:18 0.115130 0.040798 BFGS: 2880 17:37:18 0.112848 0.040875 BFGS: 2881 17:37:19 0.110513 0.040898 BFGS: 2882 17:37:19 0.108122 0.040866 BFGS: 2883 17:37:19 0.105668 0.040774 BFGS: 2884 17:37:19 0.103150 0.040620 BFGS: 2885 17:37:20 0.100562 0.040401 BFGS: 2886 17:37:20 0.097895 0.040117 BFGS: 2887 17:37:21 0.095145 0.039766 BFGS: 2888 17:37:22 0.092284 0.039289 BFGS: 2889 17:37:22 0.089277 0.038566 BFGS: 2890 17:37:23 0.086045 0.037767 BFGS: 2891 17:37:24 0.082596 0.037062 BFGS: 2892 17:37:24 0.079020 0.036835 BFGS: 2893 17:37:25 0.076286 0.037394 BFGS: 2894 17:37:26 0.074320 0.036922 BFGS: 2895 17:37:27 0.072426 0.035792 BFGS: 2896 17:37:28 0.070807 0.034425 BFGS: 2897 17:37:28 0.069322 0.032752 BFGS: 2898 17:37:28 0.067936 0.030828 BFGS: 2899 17:37:28 0.066637 0.028632 BFGS: 2900 17:37:29 0.065412 0.026209 BFGS: 2901 17:37:29 0.064222 0.023470 BFGS: 2902 17:37:29 0.062986 0.020310 BFGS: 2903 17:37:29 0.061534 0.019967 BFGS: 2904 17:37:30 0.059879 0.019455 BFGS: 2905 17:37:30 0.057143 0.018623 BFGS: 2906 17:37:30 0.055499 0.018220 BFGS: 2907 17:37:31 0.054068 0.017914 BFGS: 2908 17:37:31 0.052742 0.017644 BFGS: 2909 17:37:32 0.051487 0.017383 BFGS: 2910 17:37:32 0.050295 0.017122 BFGS: 2911 17:37:32 0.049161 0.016854 BFGS: 2912 17:37:32 0.048082 0.016577 BFGS: 2913 17:37:33 0.047056 0.016289 BFGS: 2914 17:37:33 0.046082 0.015989 BFGS: 2915 17:37:33 0.045159 0.015676 BFGS: 2916 17:37:34 0.044284 0.015347 BFGS: 2917 17:37:34 0.043452 0.014997 BFGS: 2918 17:37:35 0.042663 0.014626 BFGS: 2919 17:37:35 0.041916 0.014232 BFGS: 2920 17:37:35 0.041210 0.013908 BFGS: 2921 17:37:36 0.040541 0.014764 BFGS: 2922 17:37:36 0.039904 0.015574 BFGS: 2923 17:37:37 0.039282 0.016369 BFGS: 2924 17:37:37 0.038670 0.017163 BFGS: 2925 17:37:37 0.038054 0.017948 BFGS: 2926 17:37:37 0.037431 0.018711 BFGS: 2927 17:37:38 0.036796 0.019438 BFGS: 2928 17:37:38 0.036143 0.020109 BFGS: 2929 17:37:38 0.035453 0.020676 BFGS: 2930 17:37:38 0.034608 0.020899 BFGS: 2931 17:37:38 0.033586 0.020176 BFGS: 2932 17:37:38 0.032338 0.019975 BFGS: 2933 17:37:39 0.031331 0.020448 BFGS: 2934 17:37:39 0.030422 0.020265 BFGS: 2935 17:37:39 0.029503 0.019743 BFGS: 2936 17:37:39 0.028541 0.018970 BFGS: 2937 17:37:39 0.027508 0.017959 BFGS: 2938 17:37:40 0.026374 0.016667 BFGS: 2939 17:37:40 0.025098 0.014978 BFGS: 2940 17:37:41 0.023710 0.012710 BFGS: 2941 17:37:41 0.022901 0.011942 BFGS: 2942 17:37:41 0.022292 0.011580 BFGS: 2943 17:37:42 0.021759 0.011343 BFGS: 2944 17:37:42 0.021276 0.011158 BFGS: 2945 17:37:42 0.020835 0.010999 BFGS: 2946 17:37:42 0.020433 0.011659 BFGS: 2947 17:37:42 0.020067 0.012526 BFGS: 2948 17:37:42 0.019730 0.013353 BFGS: 2949 17:37:42 0.019423 0.014129 BFGS: 2950 17:37:43 0.019140 0.014860 BFGS: 2951 17:37:43 0.018877 0.015544 BFGS: 2952 17:37:43 0.018630 0.016184 BFGS: 2953 17:37:43 0.018395 0.016767 BFGS: 2954 17:37:43 0.018165 0.017278 BFGS: 2955 17:37:44 0.017930 0.017777 BFGS: 2956 17:37:44 0.017691 0.018160 BFGS: 2957 17:37:44 0.017438 0.018378 BFGS: 2958 17:37:44 0.017177 0.018532 BFGS: 2959 17:37:45 0.016902 0.018626 BFGS: 2960 17:37:45 0.016618 0.018684 BFGS: 2961 17:37:45 0.016327 0.018695 BFGS: 2962 17:37:45 0.016019 0.018638 BFGS: 2963 17:37:46 0.015689 0.018509 BFGS: 2964 17:37:46 0.015335 0.018298 BFGS: 2965 17:37:46 0.014952 0.017995 BFGS: 2966 17:37:47 0.014534 0.017584 BFGS: 2967 17:37:47 0.014076 0.016882 BFGS: 2968 17:37:47 0.013582 0.015895 BFGS: 2969 17:37:47 0.013052 0.014712 BFGS: 2970 17:37:48 0.012483 0.013306 BFGS: 2971 17:37:48 0.011880 0.011757 BFGS: 2972 17:37:48 0.011223 0.011996 BFGS: 2973 17:37:48 0.010454 0.012114 BFGS: 2974 17:37:48 0.009507 0.011865 BFGS: 2975 17:37:49 0.008918 0.011080 BFGS: 2976 17:37:49 0.008453 0.010414 BFGS: 2977 17:37:49 0.008058 0.010621 BFGS: 2978 17:37:49 0.007693 0.010709 BFGS: 2979 17:37:49 0.007347 0.010714 BFGS: 2980 17:37:50 0.007025 0.010608 BFGS: 2981 17:37:50 0.006805 0.010349 BFGS: 2982 17:37:50 0.006628 0.010052 BFGS: 2983 17:37:50 0.006462 0.009647 BFGS: 2984 17:37:51 0.006339 0.009332 BFGS: 2985 17:37:51 0.006218 0.009064 BFGS: 2986 17:37:51 0.006093 0.008818 BFGS: 2987 17:37:51 0.005959 0.008530 BFGS: 2988 17:37:51 0.005810 0.008196 BFGS: 2989 17:37:52 0.005639 0.007803 BFGS: 2990 17:37:52 0.005436 0.007321 BFGS: 2991 17:37:52 0.005181 0.006687 BFGS: 2992 17:37:52 0.004833 0.005966 BFGS: 2993 17:37:52 0.004374 0.007281 BFGS: 2994 17:37:52 0.004050 0.007477 BFGS: 2995 17:37:52 0.003883 0.007179 BFGS: 2996 17:37:53 0.003755 0.006721 BFGS: 2997 17:37:53 0.003648 0.006202 BFGS: 2998 17:37:53 0.003557 0.005782 BFGS: 2999 17:37:53 0.003482 0.005216 BFGS: 3000 17:37:53 0.003416 0.004794 BFGS: 3001 17:37:53 0.003357 0.005030 BFGS: 3002 17:37:53 0.003256 0.005184 BFGS: 3003 17:37:54 0.002753 0.005227 BFGS: 3004 17:37:54 0.002458 0.004993 BFGS: 3005 17:37:54 0.002211 0.004714 BFGS: 3006 17:37:54 0.001986 0.004633 BFGS: 3007 17:37:54 0.001780 0.004581 BFGS: 3008 17:37:54 0.001592 0.004333 BFGS: 3009 17:37:54 0.001424 0.003983 BFGS: 3010 17:37:54 0.001279 0.003657 BFGS: 3011 17:37:55 0.001158 0.003348 BFGS: 3012 17:37:55 0.001062 0.003128 BFGS: 3013 17:37:55 0.000990 0.003418 BFGS: 3014 17:37:55 0.000945 0.003722 BFGS: 3015 17:37:55 0.000920 0.004108 BFGS: 3016 17:37:55 0.000905 0.004209 BFGS: 3017 17:37:55 0.000846 0.004326 BFGS: 3018 17:37:55 0.000765 0.004211 BFGS: 3019 17:37:56 0.000652 0.003790 BFGS: 3020 17:37:56 0.000510 0.003200 BFGS: 3021 17:37:56 0.000352 0.002341 BFGS: 3022 17:37:56 0.000226 0.001778 BFGS: 3023 17:37:56 0.000156 0.001716 BFGS: 3024 17:37:56 0.000129 0.001674 BFGS: 3025 17:37:56 0.000101 0.001674 BFGS: 3026 17:37:56 0.000090 0.001652 BFGS: 3027 17:37:56 0.000081 0.001626 BFGS: 3028 17:37:57 0.000074 0.001597 BFGS: 3029 17:37:57 0.000067 0.001572 BFGS: 3030 17:37:57 0.000062 0.001534 BFGS: 3031 17:37:57 0.000058 0.001444 BFGS: 3032 17:37:57 0.000051 0.001207 BFGS: 3033 17:37:57 0.000049 0.001177 BFGS: 3034 17:37:57 0.000046 0.001135 BFGS: 3035 17:37:57 0.000043 0.001073 BFGS: 3036 17:37:58 0.000037 0.001078 BFGS: 3037 17:37:58 0.000030 0.001283 BFGS: 3038 17:37:58 0.000024 0.001241 BFGS: 3039 17:37:59 0.000019 0.001093 BFGS: 3040 17:37:59 0.000015 0.000925 BFGS: 3041 17:37:59 0.000012 0.000767 BFGS: 3042 17:37:59 0.000010 0.000606 BFGS: 3043 17:38:00 0.000007 0.000461 BFGS: 3044 17:38:00 0.000006 0.000416 BFGS: 3045 17:38:00 0.000004 0.000359 BFGS: 3046 17:38:01 0.000003 0.000298 BFGS: 3047 17:38:01 0.000002 0.000263 BFGS: 3048 17:38:01 0.000001 0.000234 BFGS: 3049 17:38:02 0.000001 0.000200 BFGS: 3050 17:38:02 0.000000 0.000160 BFGS: 3051 17:38:02 0.000000 0.000110 BFGS: 3052 17:38:03 0.000000 0.000045 BFGS: 3053 17:38:03 0.000000 0.000003 BFGS: 3054 17:38:03 0.000000 0.000000 Minimization converged after 3054 steps. Maximum force component: 1.893749081769444e-09 eV/Angstrom Maximum stress component: 2.8273485089485235e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.41194934e-01 2.50000000e-01] [5.00000000e-01 8.41194934e-01 2.50000000e-01] [1.05643117e-19 6.58805066e-01 7.50000000e-01] [5.00000000e-01 1.58805066e-01 7.50000000e-01] [1.42645589e-01 9.05467670e-01 7.14111730e-01] [8.57354411e-01 9.05467670e-01 7.85888270e-01] [6.42645589e-01 4.05467670e-01 7.14111730e-01] [3.57354411e-01 4.05467670e-01 7.85888270e-01] [8.57354411e-01 9.45323296e-02 2.85888270e-01] [1.42645589e-01 9.45323296e-02 2.14111730e-01] [3.57354411e-01 5.94532330e-01 2.85888270e-01] [6.42645589e-01 5.94532330e-01 2.14111730e-01] [2.23652074e-01 1.13029774e-01 9.79151918e-01] [7.76347926e-01 1.13029774e-01 5.20848082e-01] [7.23652074e-01 6.13029774e-01 9.79151918e-01] [2.76347926e-01 6.13029774e-01 5.20848082e-01] [7.76347926e-01 8.86970226e-01 2.08480823e-02] [2.23652074e-01 8.86970226e-01 4.79151918e-01] [2.76347926e-01 3.86970226e-01 2.08480823e-02] [7.23652074e-01 3.86970226e-01 4.79151918e-01] [1.50911042e-01 7.41599131e-01 5.48583733e-01] [8.49088958e-01 7.41599131e-01 9.51416267e-01] [6.50911042e-01 2.41599131e-01 5.48583733e-01] [3.49088958e-01 2.41599131e-01 9.51416267e-01] [8.49088958e-01 2.58400869e-01 4.51416267e-01] [1.50911042e-01 2.58400869e-01 4.85837331e-02] [3.49088958e-01 7.58400869e-01 4.51416267e-01] [6.50911042e-01 7.58400869e-01 4.85837331e-02] [1.41600372e-01 8.40332037e-01 2.98264211e-01] [8.58399628e-01 8.40332037e-01 2.01735789e-01] [6.41600372e-01 3.40332037e-01 2.98264211e-01] [3.58399628e-01 3.40332037e-01 2.01735789e-01] [8.58399628e-01 1.59667963e-01 7.01735789e-01] [1.41600372e-01 1.59667963e-01 7.98264211e-01] [3.58399628e-01 6.59667963e-01 7.01735789e-01] [6.41600372e-01 6.59667963e-01 7.98264211e-01] [5.37853993e-01 6.15180689e-01 1.26875198e-01] [4.62146007e-01 6.15180689e-01 3.73124802e-01] [3.78539928e-02 1.15180689e-01 1.26875198e-01] [9.62146007e-01 1.15180689e-01 3.73124802e-01] [4.62146007e-01 3.84819311e-01 8.73124802e-01] [5.37853993e-01 3.84819311e-01 6.26875198e-01] [9.62146007e-01 8.84819311e-01 8.73124802e-01] [3.78539928e-02 8.84819311e-01 6.26875198e-01] [6.44012930e-01 7.47897027e-02 2.23812783e-01] [3.55987070e-01 7.47897027e-02 2.76187217e-01] [1.44012930e-01 5.74789703e-01 2.23812783e-01] [8.55987070e-01 5.74789703e-01 2.76187217e-01] [3.55987070e-01 9.25210297e-01 7.76187217e-01] [6.44012930e-01 9.25210297e-01 7.23812783e-01] [8.55987070e-01 4.25210297e-01 7.76187217e-01] [1.44012930e-01 4.25210297e-01 7.23812783e-01] [9.49161711e-01 3.55801391e-01 8.90761740e-01] [5.08382890e-02 3.55801391e-01 6.09238260e-01] [4.49161711e-01 8.55801391e-01 8.90761740e-01] [5.50838289e-01 8.55801391e-01 6.09238260e-01] [5.08382890e-02 6.44198609e-01 1.09238260e-01] [9.49161711e-01 6.44198609e-01 3.90761740e-01] [5.50838289e-01 1.44198609e-01 1.09238260e-01] [4.49161711e-01 1.44198609e-01 3.90761740e-01] [4.98071790e-02 2.76775752e-02 8.63887786e-01] [9.50192821e-01 2.76775752e-02 6.36112214e-01] [5.49807179e-01 5.27677575e-01 8.63887786e-01] [4.50192821e-01 5.27677575e-01 6.36112214e-01] [9.50192821e-01 9.72322425e-01 1.36112214e-01] [4.98071790e-02 9.72322425e-01 3.63887786e-01] [4.50192821e-01 4.72322425e-01 1.36112214e-01] [5.49807179e-01 4.72322425e-01 3.63887786e-01] [7.02350609e-01 1.61867861e-01 7.64835746e-01] [2.97649391e-01 1.61867861e-01 7.35164254e-01] [2.02350609e-01 6.61867861e-01 7.64835746e-01] [7.97649391e-01 6.61867861e-01 7.35164254e-01] [2.97649391e-01 8.38132139e-01 2.35164254e-01] [7.02350609e-01 8.38132139e-01 2.64835746e-01] [7.97649391e-01 3.38132139e-01 2.35164254e-01] [2.02350609e-01 3.38132139e-01 2.64835746e-01] [6.70788050e-01 9.53712853e-01 9.95286696e-01] [3.29211950e-01 9.53712853e-01 5.04713304e-01] [1.70788050e-01 4.53712853e-01 9.95286696e-01] [8.29211950e-01 4.53712853e-01 5.04713304e-01] [3.29211950e-01 4.62871470e-02 4.71330353e-03] [6.70788050e-01 4.62871470e-02 4.95286696e-01] [8.29211950e-01 5.46287147e-01 4.71330353e-03] [1.70788050e-01 5.46287147e-01 4.95286696e-01] [3.41363797e-01 4.54879613e-01 4.89896850e-01] [6.58636203e-01 4.54879613e-01 1.01031499e-02] [8.41363797e-01 9.54879613e-01 4.89896850e-01] [1.58636203e-01 9.54879613e-01 1.01031499e-02] [6.58636203e-01 5.45120387e-01 5.10103150e-01] [3.41363797e-01 5.45120387e-01 9.89896850e-01] [1.58636203e-01 4.51203867e-02 5.10103150e-01] [8.41363797e-01 4.51203867e-02 9.89896850e-01] [2.78098031e-01 8.03485103e-01 6.90433407e-01] [7.21901969e-01 8.03485103e-01 8.09566593e-01] [7.78098031e-01 3.03485103e-01 6.90433407e-01] [2.21901969e-01 3.03485103e-01 8.09566593e-01] [7.21901969e-01 1.96514897e-01 3.09566593e-01] [2.78098031e-01 1.96514897e-01 1.90433407e-01] [2.21901969e-01 6.96514897e-01 3.09566593e-01] [7.78098031e-01 6.96514897e-01 1.90433407e-01] [5.48010218e-01 7.71657096e-01 9.38695727e-01] [4.51989782e-01 7.71657096e-01 5.61304273e-01] [4.80102180e-02 2.71657096e-01 9.38695727e-01] [9.51989782e-01 2.71657096e-01 5.61304273e-01] [4.51989782e-01 2.28342904e-01 6.13042734e-02] [5.48010218e-01 2.28342904e-01 4.38695727e-01] [9.51989782e-01 7.28342904e-01 6.13042734e-02] [4.80102180e-02 7.28342904e-01 4.38695727e-01] [4.34555693e-01 7.11362195e-01 1.30130999e-01] [5.65444307e-01 7.11362195e-01 3.69869001e-01] [9.34555693e-01 2.11362195e-01 1.30130999e-01] [6.54443067e-02 2.11362195e-01 3.69869001e-01] [5.65444307e-01 2.88637805e-01 8.69869001e-01] [4.34555693e-01 2.88637805e-01 6.30130999e-01] [6.54443067e-02 7.88637805e-01 8.69869001e-01] [9.34555693e-01 7.88637805e-01 6.30130999e-01] [7.65864032e-01 6.17159427e-01 4.72924173e-01] [2.34135968e-01 6.17159427e-01 2.70758272e-02] [2.65864032e-01 1.17159427e-01 4.72924173e-01] [7.34135968e-01 1.17159427e-01 2.70758272e-02] [2.34135968e-01 3.82840573e-01 5.27075827e-01] [7.65864032e-01 3.82840573e-01 9.72924173e-01] [7.34135968e-01 8.82840573e-01 5.27075827e-01] [2.65864032e-01 8.82840573e-01 9.72924173e-01] [5.46981499e-01 6.62735386e-01 6.52378759e-01] [4.53018501e-01 6.62735386e-01 8.47621241e-01] [4.69814988e-02 1.62735386e-01 6.52378759e-01] [9.53018501e-01 1.62735386e-01 8.47621241e-01] [4.53018501e-01 3.37264614e-01 3.47621241e-01] [5.46981499e-01 3.37264614e-01 1.52378759e-01] [9.53018501e-01 8.37264614e-01 3.47621241e-01] [4.69814988e-02 8.37264614e-01 1.52378759e-01] [4.44330367e-01 4.47116090e-02 9.56463883e-01] [5.55669633e-01 4.47116090e-02 5.43536117e-01] [9.44330367e-01 5.44711609e-01 9.56463883e-01] [5.56696329e-02 5.44711609e-01 5.43536117e-01] [5.55669633e-01 9.55288391e-01 4.35361170e-02] [4.44330367e-01 9.55288391e-01 4.56463883e-01] [5.56696329e-02 4.55288391e-01 4.35361170e-02] [9.44330367e-01 4.55288391e-01 4.56463883e-01] [6.53248727e-01 7.43461928e-01 5.32801230e-01] [3.46751273e-01 7.43461928e-01 9.67198770e-01] [1.53248727e-01 2.43461928e-01 5.32801230e-01] [8.46751273e-01 2.43461928e-01 9.67198770e-01] [3.46751273e-01 2.56538072e-01 4.67198770e-01] [6.53248727e-01 2.56538072e-01 3.28012298e-02] [8.46751273e-01 7.56538072e-01 4.67198770e-01] [1.53248727e-01 7.56538072e-01 3.28012298e-02] [5.95053966e-01 9.14717582e-01 3.42508105e-01] [4.04946034e-01 9.14717582e-01 1.57491895e-01] [9.50539659e-02 4.14717582e-01 3.42508105e-01] [9.04946034e-01 4.14717582e-01 1.57491895e-01] [4.04946034e-01 8.52824184e-02 6.57491895e-01] [5.95053966e-01 8.52824184e-02 8.42508105e-01] [9.04946034e-01 5.85282418e-01 6.57491895e-01] [9.50539659e-02 5.85282418e-01 8.42508105e-01] [7.54832360e-01 9.90932272e-01 7.56666772e-01] [2.45167640e-01 9.90932272e-01 7.43333228e-01] [2.54832360e-01 4.90932272e-01 7.56666772e-01] [7.45167640e-01 4.90932272e-01 7.43333228e-01] [2.45167640e-01 9.06772788e-03 2.43333228e-01] [7.54832360e-01 9.06772788e-03 2.56666772e-01] [7.45167640e-01 5.09067728e-01 2.43333228e-01] [2.54832360e-01 5.09067728e-01 2.56666772e-01]] cellpar = Cell([[48.10204683972265, -1.1660054824561637e-17, 0.9859881567030594], [-7.713435145273519e-18, 28.660861648563262, 1.624509839046916e-16], [1.7905627559222876, 1.055408778350422e-16, 18.850801395719404]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.89374908e-09 9.43481054e-10 -3.91632110e-10] [ 1.89374908e-09 9.43481054e-10 3.91632110e-10] [-1.89374908e-09 9.43481054e-10 -3.91632110e-10] [ 1.89374908e-09 9.43481054e-10 3.91632110e-10] [ 1.89374908e-09 -9.43481054e-10 3.91632110e-10] [-1.89374908e-09 -9.43481054e-10 -3.91632110e-10] [ 1.89374908e-09 -9.43481054e-10 3.91632110e-10] [-1.89374908e-09 -9.43481054e-10 -3.91632110e-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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.89374908e-09 -9.43481054e-10 3.91632110e-10] [-1.89374908e-09 -9.43481054e-10 -3.91632110e-10] [ 1.89374908e-09 -9.43481054e-10 3.91632110e-10] [-1.89374908e-09 -9.43481054e-10 -3.91632110e-10] [-1.89374908e-09 9.43481054e-10 -3.91632110e-10] [ 1.89374908e-09 9.43481054e-10 3.91632110e-10] [-1.89374908e-09 9.43481054e-10 -3.91632110e-10] [ 1.89374908e-09 9.43481054e-10 3.91632110e-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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 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 = [-2.82734851e-12 -7.01779763e-13 -1.20918029e-13 -1.55987863e-28 -5.84702839e-13 -6.98217190e-31] energy per atom = 4.06179155350667e-18 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0