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 16:14:12 553.970134 4.319821 BFGS: 1 16:14:13 552.895219 4.312356 BFGS: 2 16:14:13 551.848713 4.305078 BFGS: 3 16:14:13 550.827956 4.297916 BFGS: 4 16:14:13 549.830697 4.290806 BFGS: 5 16:14:14 548.854969 4.283800 BFGS: 6 16:14:14 547.899024 4.276840 BFGS: 7 16:14:14 546.961426 4.270548 BFGS: 8 16:14:15 546.040884 4.264625 BFGS: 9 16:14:15 545.136134 4.258711 BFGS: 10 16:14:15 544.246036 4.252802 BFGS: 11 16:14:16 543.369579 4.246909 BFGS: 12 16:14:16 542.505883 4.241035 BFGS: 13 16:14:16 541.654095 4.235178 BFGS: 14 16:14:16 540.813447 4.229339 BFGS: 15 16:14:17 539.983231 4.223510 BFGS: 16 16:14:17 539.162751 4.217729 BFGS: 17 16:14:17 538.351349 4.211954 BFGS: 18 16:14:18 537.548473 4.206187 BFGS: 19 16:14:18 536.753591 4.200426 BFGS: 20 16:14:18 535.966225 4.194665 BFGS: 21 16:14:19 535.185944 4.188906 BFGS: 22 16:14:19 534.412348 4.183147 BFGS: 23 16:14:19 533.645068 4.177395 BFGS: 24 16:14:20 532.883761 4.171649 BFGS: 25 16:14:20 532.128109 4.165904 BFGS: 26 16:14:20 531.377816 4.160162 BFGS: 27 16:14:21 530.632600 4.154434 BFGS: 28 16:14:21 529.892199 4.148711 BFGS: 29 16:14:21 529.156373 4.142986 BFGS: 30 16:14:22 528.424896 4.137260 BFGS: 31 16:14:22 527.697557 4.131532 BFGS: 32 16:14:22 526.974158 4.125802 BFGS: 33 16:14:22 526.254511 4.120069 BFGS: 34 16:14:23 525.538441 4.114332 BFGS: 35 16:14:23 524.825783 4.108593 BFGS: 36 16:14:24 524.116376 4.102925 BFGS: 37 16:14:24 523.410058 4.097324 BFGS: 38 16:14:24 522.706682 4.091717 BFGS: 39 16:14:25 522.006119 4.086105 BFGS: 40 16:14:25 521.308243 4.080488 BFGS: 41 16:14:26 520.612936 4.074865 BFGS: 42 16:14:26 519.920085 4.069236 BFGS: 43 16:14:26 519.229578 4.063609 BFGS: 44 16:14:27 518.541292 4.058038 BFGS: 45 16:14:27 517.855117 4.052513 BFGS: 46 16:14:28 517.170959 4.046981 BFGS: 47 16:14:28 516.488722 4.041444 BFGS: 48 16:14:28 515.808311 4.035944 BFGS: 49 16:14:29 515.129593 4.030557 BFGS: 50 16:14:29 514.452442 4.025169 BFGS: 51 16:14:30 513.776781 4.019774 BFGS: 52 16:14:30 513.102537 4.014372 BFGS: 53 16:14:31 512.429639 4.008970 BFGS: 54 16:14:31 511.758008 4.003626 BFGS: 55 16:14:31 511.087545 3.998287 BFGS: 56 16:14:32 510.418205 3.992941 BFGS: 57 16:14:32 509.749982 3.987587 BFGS: 58 16:14:33 509.082819 3.982264 BFGS: 59 16:14:33 508.416644 3.977008 BFGS: 60 16:14:33 507.751392 3.971745 BFGS: 61 16:14:34 507.087013 3.966474 BFGS: 62 16:14:34 506.423457 3.961196 BFGS: 63 16:14:35 505.760676 3.955910 BFGS: 64 16:14:35 505.098625 3.950616 BFGS: 65 16:14:35 504.437257 3.945315 BFGS: 66 16:14:36 503.776529 3.940006 BFGS: 67 16:14:36 503.116386 3.935227 BFGS: 68 16:14:37 502.456773 3.930508 BFGS: 69 16:14:37 501.797641 3.925831 BFGS: 70 16:14:37 501.138949 3.921162 BFGS: 71 16:14:38 500.480660 3.916501 BFGS: 72 16:14:38 499.822732 3.911848 BFGS: 73 16:14:39 499.165129 3.907202 BFGS: 74 16:14:39 498.507813 3.902564 BFGS: 75 16:14:40 497.850747 3.897966 BFGS: 76 16:14:40 497.193900 3.893379 BFGS: 77 16:14:40 496.537236 3.888798 BFGS: 78 16:14:41 495.880703 3.884227 BFGS: 79 16:14:41 495.224212 3.879659 BFGS: 80 16:14:42 494.567732 3.875096 BFGS: 81 16:14:42 493.911234 3.870559 BFGS: 82 16:14:43 493.254690 3.866037 BFGS: 83 16:14:43 492.598075 3.861518 BFGS: 84 16:14:43 491.941362 3.857003 BFGS: 85 16:14:44 491.284527 3.852490 BFGS: 86 16:14:44 490.627547 3.847980 BFGS: 87 16:14:45 489.970393 3.843563 BFGS: 88 16:14:45 489.313029 3.839320 BFGS: 89 16:14:45 488.655437 3.835079 BFGS: 90 16:14:46 487.997600 3.830837 BFGS: 91 16:14:46 487.339503 3.826596 BFGS: 92 16:14:47 486.681132 3.822354 BFGS: 93 16:14:47 486.022476 3.818113 BFGS: 94 16:14:48 485.363524 3.813875 BFGS: 95 16:14:48 484.704272 3.809636 BFGS: 96 16:14:48 484.044713 3.805397 BFGS: 97 16:14:49 483.384843 3.801157 BFGS: 98 16:14:49 482.724660 3.796916 BFGS: 99 16:14:50 482.064163 3.792673 BFGS: 100 16:14:50 481.403354 3.788429 BFGS: 101 16:14:51 480.742235 3.784183 BFGS: 102 16:14:51 480.080812 3.779934 BFGS: 103 16:14:51 479.419092 3.775684 BFGS: 104 16:14:52 478.757081 3.771431 BFGS: 105 16:14:52 478.094789 3.767175 BFGS: 106 16:14:53 477.432228 3.762922 BFGS: 107 16:14:53 476.769408 3.758688 BFGS: 108 16:14:53 476.106352 3.754449 BFGS: 109 16:14:54 475.443103 3.750208 BFGS: 110 16:14:54 474.779669 3.745963 BFGS: 111 16:14:55 474.116056 3.741715 BFGS: 112 16:14:55 473.452274 3.737464 BFGS: 113 16:14:55 472.788323 3.733211 BFGS: 114 16:14:56 472.124207 3.728954 BFGS: 115 16:14:56 471.459939 3.724694 BFGS: 116 16:14:57 470.795533 3.720429 BFGS: 117 16:14:57 470.131009 3.716258 BFGS: 118 16:14:57 469.466394 3.712139 BFGS: 119 16:14:58 468.801683 3.708015 BFGS: 120 16:14:58 468.136885 3.703887 BFGS: 121 16:14:59 467.472008 3.699755 BFGS: 122 16:14:59 466.807061 3.695618 BFGS: 123 16:14:59 466.142052 3.691489 BFGS: 124 16:15:00 465.476995 3.687361 BFGS: 125 16:15:00 464.811897 3.683229 BFGS: 126 16:15:01 464.146766 3.679092 BFGS: 127 16:15:01 463.481610 3.674951 BFGS: 128 16:15:01 462.816437 3.670806 BFGS: 129 16:15:02 462.151253 3.666656 BFGS: 130 16:15:02 461.486066 3.662501 BFGS: 131 16:15:03 460.820885 3.658352 BFGS: 132 16:15:03 460.155716 3.654211 BFGS: 133 16:15:03 459.490567 3.650103 BFGS: 134 16:15:04 458.825452 3.646007 BFGS: 135 16:15:04 458.160382 3.641907 BFGS: 136 16:15:05 457.495365 3.637806 BFGS: 137 16:15:05 456.830414 3.633702 BFGS: 138 16:15:05 456.165537 3.629592 BFGS: 139 16:15:06 455.500738 3.625516 BFGS: 140 16:15:06 454.835979 3.621536 BFGS: 141 16:15:07 454.171226 3.617575 BFGS: 142 16:15:07 453.506485 3.613615 BFGS: 143 16:15:07 452.841763 3.609651 BFGS: 144 16:15:08 452.177069 3.605737 BFGS: 145 16:15:08 451.512405 3.601819 BFGS: 146 16:15:09 450.847779 3.597895 BFGS: 147 16:15:09 450.183201 3.593966 BFGS: 148 16:15:09 449.518679 3.590032 BFGS: 149 16:15:10 448.854220 3.586093 BFGS: 150 16:15:10 448.189833 3.582147 BFGS: 151 16:15:11 447.525525 3.578196 BFGS: 152 16:15:11 446.861306 3.574240 BFGS: 153 16:15:12 446.197182 3.570277 BFGS: 154 16:15:12 445.533161 3.566308 BFGS: 155 16:15:12 444.869250 3.562334 BFGS: 156 16:15:13 444.205458 3.558353 BFGS: 157 16:15:13 443.541791 3.554367 BFGS: 158 16:15:14 442.878255 3.550374 BFGS: 159 16:15:14 442.214859 3.546380 BFGS: 160 16:15:14 441.551617 3.542382 BFGS: 161 16:15:15 440.888538 3.538377 BFGS: 162 16:15:15 440.225625 3.534374 BFGS: 163 16:15:16 439.562883 3.530369 BFGS: 164 16:15:16 438.900317 3.526357 BFGS: 165 16:15:16 438.237932 3.522337 BFGS: 166 16:15:17 437.575734 3.518311 BFGS: 167 16:15:17 436.913728 3.514277 BFGS: 168 16:15:18 436.251918 3.510236 BFGS: 169 16:15:18 435.590310 3.506188 BFGS: 170 16:15:19 434.928907 3.502135 BFGS: 171 16:15:19 434.267716 3.498076 BFGS: 172 16:15:20 433.606741 3.494009 BFGS: 173 16:15:20 432.945986 3.489934 BFGS: 174 16:15:21 432.285453 3.485868 BFGS: 175 16:15:21 431.625141 3.481799 BFGS: 176 16:15:22 430.965054 3.477723 BFGS: 177 16:15:22 430.305193 3.473638 BFGS: 178 16:15:23 429.645562 3.469545 BFGS: 179 16:15:23 428.986162 3.465445 BFGS: 180 16:15:24 428.326996 3.461336 BFGS: 181 16:15:24 427.668058 3.457234 BFGS: 182 16:15:24 427.009336 3.453124 BFGS: 183 16:15:25 426.350839 3.449021 BFGS: 184 16:15:25 425.692587 3.444912 BFGS: 185 16:15:26 425.034585 3.440793 BFGS: 186 16:15:26 424.376831 3.436664 BFGS: 187 16:15:27 423.719328 3.432529 BFGS: 188 16:15:27 423.062077 3.428414 BFGS: 189 16:15:28 422.405080 3.424303 BFGS: 190 16:15:28 421.748338 3.420182 BFGS: 191 16:15:29 421.091851 3.416052 BFGS: 192 16:15:29 420.435619 3.411913 BFGS: 193 16:15:30 419.779642 3.407767 BFGS: 194 16:15:30 419.123926 3.403628 BFGS: 195 16:15:31 418.468475 3.399479 BFGS: 196 16:15:31 417.813287 3.395320 BFGS: 197 16:15:32 417.158362 3.391151 BFGS: 198 16:15:32 416.503698 3.386975 BFGS: 199 16:15:33 415.849239 3.382807 BFGS: 200 16:15:33 415.194912 3.378631 BFGS: 201 16:15:34 414.540717 3.374446 BFGS: 202 16:15:34 413.886652 3.370252 BFGS: 203 16:15:34 413.232717 3.366050 BFGS: 204 16:15:35 412.578912 3.361837 BFGS: 205 16:15:35 411.925238 3.357616 BFGS: 206 16:15:36 411.271693 3.353386 BFGS: 207 16:15:36 410.618279 3.349146 BFGS: 208 16:15:37 409.964995 3.344897 BFGS: 209 16:15:38 409.311843 3.340638 BFGS: 210 16:15:38 408.658822 3.336370 BFGS: 211 16:15:39 408.005934 3.332092 BFGS: 212 16:15:39 407.353180 3.327804 BFGS: 213 16:15:40 406.700560 3.323507 BFGS: 214 16:15:40 406.048077 3.319200 BFGS: 215 16:15:40 405.395732 3.314884 BFGS: 216 16:15:41 404.743530 3.310559 BFGS: 217 16:15:42 404.091480 3.306225 BFGS: 218 16:15:42 403.439587 3.301881 BFGS: 219 16:15:43 402.787853 3.297526 BFGS: 220 16:15:43 402.136279 3.293162 BFGS: 221 16:15:44 401.484868 3.288787 BFGS: 222 16:15:44 400.833623 3.284402 BFGS: 223 16:15:44 400.182546 3.280007 BFGS: 224 16:15:45 399.531642 3.275601 BFGS: 225 16:15:45 398.880913 3.271186 BFGS: 226 16:15:46 398.230364 3.266761 BFGS: 227 16:15:46 397.579997 3.262325 BFGS: 228 16:15:47 396.929818 3.257879 BFGS: 229 16:15:47 396.279831 3.253424 BFGS: 230 16:15:48 395.630040 3.248958 BFGS: 231 16:15:48 394.980450 3.244482 BFGS: 232 16:15:49 394.331062 3.239999 BFGS: 233 16:15:49 393.681856 3.235515 BFGS: 234 16:15:50 393.032813 3.231022 BFGS: 235 16:15:50 392.383941 3.226519 BFGS: 236 16:15:51 391.735247 3.222007 BFGS: 237 16:15:51 391.086740 3.217485 BFGS: 238 16:15:52 390.438428 3.212954 BFGS: 239 16:15:52 389.790317 3.208457 BFGS: 240 16:15:53 389.142385 3.204046 BFGS: 241 16:15:53 388.494624 3.199624 BFGS: 242 16:15:54 387.847038 3.195193 BFGS: 243 16:15:54 387.199589 3.190754 BFGS: 244 16:15:54 386.552253 3.186304 BFGS: 245 16:15:55 385.905043 3.181845 BFGS: 246 16:15:55 385.257969 3.177376 BFGS: 247 16:15:56 384.611044 3.172898 BFGS: 248 16:15:56 383.964279 3.168410 BFGS: 249 16:15:57 383.317687 3.163912 BFGS: 250 16:15:57 382.671279 3.159405 BFGS: 251 16:15:58 382.025068 3.154889 BFGS: 252 16:15:58 381.379066 3.150363 BFGS: 253 16:15:58 380.733285 3.145855 BFGS: 254 16:15:59 380.087728 3.141376 BFGS: 255 16:16:00 379.442399 3.136888 BFGS: 256 16:16:00 378.797311 3.132391 BFGS: 257 16:16:00 378.152473 3.127888 BFGS: 258 16:16:01 377.507875 3.123381 BFGS: 259 16:16:01 376.863529 3.118863 BFGS: 260 16:16:02 376.219451 3.114336 BFGS: 261 16:16:02 375.575654 3.109799 BFGS: 262 16:16:02 374.932174 3.105254 BFGS: 263 16:16:03 374.289050 3.100698 BFGS: 264 16:16:03 373.646295 3.096136 BFGS: 265 16:16:04 373.003917 3.091566 BFGS: 266 16:16:04 372.361935 3.086986 BFGS: 267 16:16:05 371.720364 3.082397 BFGS: 268 16:16:05 371.079217 3.077799 BFGS: 269 16:16:05 370.438511 3.073192 BFGS: 270 16:16:06 369.798263 3.068575 BFGS: 271 16:16:06 369.158498 3.063950 BFGS: 272 16:16:07 368.519264 3.059316 BFGS: 273 16:16:07 367.880629 3.054674 BFGS: 274 16:16:08 367.242606 3.050024 BFGS: 275 16:16:08 366.605208 3.045365 BFGS: 276 16:16:08 365.968447 3.040699 BFGS: 277 16:16:09 365.332336 3.036030 BFGS: 278 16:16:09 364.696892 3.031379 BFGS: 279 16:16:10 364.062118 3.026754 BFGS: 280 16:16:10 363.428019 3.022125 BFGS: 281 16:16:11 362.794605 3.017493 BFGS: 282 16:16:11 362.161890 3.012867 BFGS: 283 16:16:11 361.529893 3.008247 BFGS: 284 16:16:12 360.898627 3.003618 BFGS: 285 16:16:12 360.268098 2.998988 BFGS: 286 16:16:13 359.638304 2.994350 BFGS: 287 16:16:13 359.009254 2.989704 BFGS: 288 16:16:14 358.380957 2.985049 BFGS: 289 16:16:14 357.753423 2.980387 BFGS: 290 16:16:14 357.126661 2.975717 BFGS: 291 16:16:15 356.500681 2.971038 BFGS: 292 16:16:15 355.875493 2.966352 BFGS: 293 16:16:16 355.251104 2.961659 BFGS: 294 16:16:16 354.627523 2.956957 BFGS: 295 16:16:17 354.004759 2.952248 BFGS: 296 16:16:17 353.382820 2.947532 BFGS: 297 16:16:17 352.761715 2.942830 BFGS: 298 16:16:18 352.141450 2.938119 BFGS: 299 16:16:18 351.522034 2.933402 BFGS: 300 16:16:19 350.903469 2.928679 BFGS: 301 16:16:19 350.285748 2.923950 BFGS: 302 16:16:19 349.668878 2.919214 BFGS: 303 16:16:20 349.052868 2.914471 BFGS: 304 16:16:20 348.437729 2.909724 BFGS: 305 16:16:21 347.823468 2.904993 BFGS: 306 16:16:21 347.210100 2.900259 BFGS: 307 16:16:22 346.597630 2.895519 BFGS: 308 16:16:22 345.986065 2.890771 BFGS: 309 16:16:23 345.375411 2.886016 BFGS: 310 16:16:23 344.765675 2.881254 BFGS: 311 16:16:23 344.156863 2.876485 BFGS: 312 16:16:24 343.548979 2.871709 BFGS: 313 16:16:24 342.942030 2.866927 BFGS: 314 16:16:25 342.336021 2.862138 BFGS: 315 16:16:25 341.730957 2.857343 BFGS: 316 16:16:26 341.126844 2.852542 BFGS: 317 16:16:26 340.523685 2.847735 BFGS: 318 16:16:26 339.921483 2.842922 BFGS: 319 16:16:27 339.320243 2.838103 BFGS: 320 16:16:27 338.719970 2.833279 BFGS: 321 16:16:28 338.120680 2.828469 BFGS: 322 16:16:28 337.522413 2.823652 BFGS: 323 16:16:29 336.925173 2.818830 BFGS: 324 16:16:29 336.328965 2.814003 BFGS: 325 16:16:29 335.733794 2.809170 BFGS: 326 16:16:30 335.139662 2.804332 BFGS: 327 16:16:30 334.546574 2.799490 BFGS: 328 16:16:31 333.954534 2.794642 BFGS: 329 16:16:31 333.363546 2.789790 BFGS: 330 16:16:32 332.773618 2.784952 BFGS: 331 16:16:32 332.184771 2.780116 BFGS: 332 16:16:32 331.597012 2.775853 BFGS: 333 16:16:33 331.010341 2.771822 BFGS: 334 16:16:33 330.424734 2.767822 BFGS: 335 16:16:34 329.840193 2.763824 BFGS: 336 16:16:34 329.256720 2.759828 BFGS: 337 16:16:35 328.674322 2.755833 BFGS: 338 16:16:35 328.092997 2.751884 BFGS: 339 16:16:35 327.512734 2.747944 BFGS: 340 16:16:36 326.933527 2.744019 BFGS: 341 16:16:36 326.355385 2.740107 BFGS: 342 16:16:37 325.778311 2.736196 BFGS: 343 16:16:37 325.202303 2.732285 BFGS: 344 16:16:37 324.627365 2.728374 BFGS: 345 16:16:38 324.053504 2.724463 BFGS: 346 16:16:38 323.480723 2.720551 BFGS: 347 16:16:39 322.909029 2.716640 BFGS: 348 16:16:39 322.338428 2.712727 BFGS: 349 16:16:40 321.768924 2.708814 BFGS: 350 16:16:40 321.200523 2.704913 BFGS: 351 16:16:40 320.633223 2.701043 BFGS: 352 16:16:41 320.067027 2.697174 BFGS: 353 16:16:41 319.501941 2.693363 BFGS: 354 16:16:42 318.937964 2.689626 BFGS: 355 16:16:42 318.375097 2.685914 BFGS: 356 16:16:43 317.813344 2.682218 BFGS: 357 16:16:43 317.252710 2.678520 BFGS: 358 16:16:43 316.693202 2.674833 BFGS: 359 16:16:44 316.134811 2.671199 BFGS: 360 16:16:44 315.577538 2.667580 BFGS: 361 16:16:45 315.021416 2.663964 BFGS: 362 16:16:45 314.466465 2.660449 BFGS: 363 16:16:46 313.912670 2.656929 BFGS: 364 16:16:46 313.360037 2.653407 BFGS: 365 16:16:47 312.808573 2.649881 BFGS: 366 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1.673050 BFGS: 749 16:19:11 170.458294 1.670956 BFGS: 750 16:19:11 170.207624 1.668860 BFGS: 751 16:19:11 169.957424 1.666762 BFGS: 752 16:19:12 169.707693 1.664662 BFGS: 753 16:19:12 169.458431 1.662561 BFGS: 754 16:19:12 169.209638 1.660457 BFGS: 755 16:19:13 168.961310 1.658359 BFGS: 756 16:19:13 168.713426 1.656272 BFGS: 757 16:19:14 168.465979 1.654183 BFGS: 758 16:19:14 168.218968 1.652092 BFGS: 759 16:19:14 167.972393 1.650000 BFGS: 760 16:19:15 167.726252 1.647911 BFGS: 761 16:19:15 167.480542 1.645819 BFGS: 762 16:19:15 167.235264 1.643726 BFGS: 763 16:19:16 166.990415 1.641630 BFGS: 764 16:19:16 166.745996 1.639533 BFGS: 765 16:19:16 166.502006 1.637433 BFGS: 766 16:19:17 166.258445 1.635331 BFGS: 767 16:19:17 166.015312 1.633227 BFGS: 768 16:19:17 165.772607 1.631121 BFGS: 769 16:19:18 165.530329 1.629012 BFGS: 770 16:19:18 165.288477 1.626902 BFGS: 771 16:19:18 165.047052 1.624789 BFGS: 772 16:19:19 164.806053 1.622675 BFGS: 773 16:19:19 164.565479 1.620558 BFGS: 774 16:19:20 164.325331 1.618439 BFGS: 775 16:19:20 164.085606 1.616318 BFGS: 776 16:19:21 163.846306 1.614195 BFGS: 777 16:19:21 163.607430 1.612076 BFGS: 778 16:19:21 163.368975 1.609955 BFGS: 779 16:19:22 163.130943 1.607832 BFGS: 780 16:19:22 162.893333 1.605707 BFGS: 781 16:19:23 162.656134 1.603661 BFGS: 782 16:19:23 162.419329 1.601621 BFGS: 783 16:19:23 162.182916 1.599579 BFGS: 784 16:19:24 161.946896 1.597535 BFGS: 785 16:19:24 161.711269 1.595489 BFGS: 786 16:19:24 161.476034 1.593441 BFGS: 787 16:19:25 161.241192 1.591391 BFGS: 788 16:19:25 161.006741 1.589339 BFGS: 789 16:19:25 160.772683 1.587285 BFGS: 790 16:19:26 160.539017 1.585235 BFGS: 791 16:19:26 160.305738 1.583236 BFGS: 792 16:19:26 160.072828 1.581251 BFGS: 793 16:19:27 159.840285 1.579265 BFGS: 794 16:19:27 159.608108 1.577277 BFGS: 795 16:19:27 159.376295 1.575287 BFGS: 796 16:19:28 159.144848 1.573295 BFGS: 797 16:19:28 158.913766 1.571301 BFGS: 798 16:19:29 158.683049 1.569305 BFGS: 799 16:19:29 158.452698 1.567307 BFGS: 800 16:19:29 158.222712 1.565308 BFGS: 801 16:19:30 157.993091 1.563306 BFGS: 802 16:19:30 157.763836 1.561303 BFGS: 803 16:19:30 157.534947 1.559298 BFGS: 804 16:19:31 157.306424 1.557291 BFGS: 805 16:19:31 157.078267 1.555282 BFGS: 806 16:19:32 156.850476 1.553271 BFGS: 807 16:19:32 156.623052 1.551259 BFGS: 808 16:19:32 156.395995 1.549260 BFGS: 809 16:19:33 156.169305 1.547258 BFGS: 810 16:19:33 155.942983 1.545255 BFGS: 811 16:19:33 155.717030 1.543249 BFGS: 812 16:19:34 155.491444 1.541242 BFGS: 813 16:19:34 155.266228 1.539234 BFGS: 814 16:19:34 155.041380 1.537223 BFGS: 815 16:19:35 154.816902 1.535211 BFGS: 816 16:19:35 154.592793 1.533197 BFGS: 817 16:19:35 154.369054 1.531182 BFGS: 818 16:19:36 154.145685 1.529164 BFGS: 819 16:19:36 153.922686 1.527145 BFGS: 820 16:19:36 153.700058 1.525125 BFGS: 821 16:19:37 153.477802 1.523168 BFGS: 822 16:19:37 153.255891 1.521243 BFGS: 823 16:19:37 153.034312 1.519317 BFGS: 824 16:19:38 152.813066 1.517388 BFGS: 825 16:19:38 152.592154 1.515458 BFGS: 826 16:19:39 152.371572 1.513527 BFGS: 827 16:19:39 152.151308 1.511594 BFGS: 828 16:19:39 151.931365 1.509673 BFGS: 829 16:19:40 151.711750 1.507792 BFGS: 830 16:19:40 151.492468 1.505910 BFGS: 831 16:19:40 151.273521 1.504026 BFGS: 832 16:19:41 151.054911 1.502141 BFGS: 833 16:19:41 150.836637 1.500319 BFGS: 834 16:19:42 150.618702 1.498741 BFGS: 835 16:19:42 150.401106 1.497163 BFGS: 836 16:19:42 150.183852 1.495584 BFGS: 837 16:19:43 149.966939 1.494005 BFGS: 838 16:19:43 149.750369 1.492426 BFGS: 839 16:19:43 149.534144 1.490846 BFGS: 840 16:19:44 149.318265 1.489266 BFGS: 841 16:19:44 149.102733 1.487685 BFGS: 842 16:19:44 148.887548 1.486103 BFGS: 843 16:19:45 148.672713 1.484521 BFGS: 844 16:19:45 148.458229 1.482938 BFGS: 845 16:19:46 148.244096 1.481355 BFGS: 846 16:19:46 148.030317 1.479771 BFGS: 847 16:19:46 147.816891 1.478186 BFGS: 848 16:19:47 147.603821 1.476601 BFGS: 849 16:19:47 147.391107 1.475015 BFGS: 850 16:19:47 147.178751 1.473428 BFGS: 851 16:19:48 146.966754 1.471840 BFGS: 852 16:19:48 146.755116 1.470251 BFGS: 853 16:19:48 146.543840 1.468662 BFGS: 854 16:19:49 146.332926 1.467072 BFGS: 855 16:19:49 146.122375 1.465481 BFGS: 856 16:19:50 145.912189 1.463889 BFGS: 857 16:19:50 145.702368 1.462296 BFGS: 858 16:19:50 145.492913 1.460702 BFGS: 859 16:19:51 145.283826 1.459112 BFGS: 860 16:19:51 145.075108 1.457525 BFGS: 861 16:19:51 144.866760 1.455937 BFGS: 862 16:19:52 144.658784 1.454348 BFGS: 863 16:19:52 144.451180 1.452758 BFGS: 864 16:19:52 144.243949 1.451167 BFGS: 865 16:19:53 144.037093 1.449574 BFGS: 866 16:19:53 143.830612 1.447981 BFGS: 867 16:19:54 143.624507 1.446386 BFGS: 868 16:19:54 143.418779 1.444791 BFGS: 869 16:19:54 143.213428 1.443194 BFGS: 870 16:19:55 143.008456 1.441596 BFGS: 871 16:19:55 142.803863 1.439997 BFGS: 872 16:19:55 142.599651 1.438396 BFGS: 873 16:19:56 142.395819 1.436795 BFGS: 874 16:19:56 142.192368 1.435192 BFGS: 875 16:19:57 141.989300 1.433588 BFGS: 876 16:19:57 141.786615 1.431982 BFGS: 877 16:19:57 141.584314 1.430376 BFGS: 878 16:19:58 141.382396 1.428768 BFGS: 879 16:19:58 141.180864 1.427158 BFGS: 880 16:19:59 140.979717 1.425548 BFGS: 881 16:19:59 140.778956 1.423935 BFGS: 882 16:19:59 140.578581 1.422322 BFGS: 883 16:20:00 140.378594 1.420707 BFGS: 884 16:20:00 140.178994 1.419091 BFGS: 885 16:20:00 139.979782 1.417473 BFGS: 886 16:20:01 139.780958 1.415854 BFGS: 887 16:20:01 139.582524 1.414233 BFGS: 888 16:20:01 139.384479 1.412611 BFGS: 889 16:20:02 139.186823 1.410988 BFGS: 890 16:20:02 138.989558 1.409363 BFGS: 891 16:20:02 138.792682 1.407736 BFGS: 892 16:20:03 138.596198 1.406108 BFGS: 893 16:20:03 138.400104 1.404478 BFGS: 894 16:20:03 138.204402 1.402847 BFGS: 895 16:20:04 138.009091 1.401214 BFGS: 896 16:20:04 137.814171 1.399580 BFGS: 897 16:20:04 137.619644 1.397944 BFGS: 898 16:20:05 137.425508 1.396306 BFGS: 899 16:20:05 137.231765 1.394667 BFGS: 900 16:20:05 137.038413 1.393026 BFGS: 901 16:20:06 136.845453 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16:20:13 131.959396 1.351356 BFGS: 928 16:20:13 131.776351 1.349838 BFGS: 929 16:20:13 131.593658 1.348319 BFGS: 930 16:20:13 131.411318 1.346798 BFGS: 931 16:20:14 131.229331 1.345275 BFGS: 932 16:20:14 131.047697 1.343751 BFGS: 933 16:20:14 130.866417 1.342224 BFGS: 934 16:20:14 130.685490 1.340696 BFGS: 935 16:20:15 130.504917 1.339166 BFGS: 936 16:20:15 130.324695 1.337634 BFGS: 937 16:20:15 130.144827 1.336100 BFGS: 938 16:20:15 129.965310 1.334564 BFGS: 939 16:20:16 129.786145 1.333026 BFGS: 940 16:20:16 129.607331 1.331485 BFGS: 941 16:20:16 129.428868 1.329943 BFGS: 942 16:20:17 129.250756 1.328399 BFGS: 943 16:20:17 129.072994 1.326862 BFGS: 944 16:20:17 128.895588 1.325348 BFGS: 945 16:20:17 128.718539 1.323832 BFGS: 946 16:20:18 128.541847 1.322314 BFGS: 947 16:20:18 128.365512 1.320794 BFGS: 948 16:20:18 128.189532 1.319271 BFGS: 949 16:20:18 128.013909 1.317746 BFGS: 950 16:20:19 127.838640 1.316219 BFGS: 951 16:20:19 127.663725 1.314691 BFGS: 952 16:20:19 127.489159 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16:20:26 123.060017 1.274749 BFGS: 979 16:20:27 122.893186 1.273333 BFGS: 980 16:20:27 122.726577 1.271915 BFGS: 981 16:20:27 122.560189 1.270494 BFGS: 982 16:20:28 122.394022 1.269071 BFGS: 983 16:20:28 122.228076 1.267646 BFGS: 984 16:20:28 122.062348 1.266219 BFGS: 985 16:20:28 121.896839 1.264804 BFGS: 986 16:20:29 121.731538 1.263433 BFGS: 987 16:20:29 121.566438 1.262060 BFGS: 988 16:20:29 121.401538 1.260685 BFGS: 989 16:20:29 121.236837 1.259307 BFGS: 990 16:20:30 121.072334 1.257929 BFGS: 991 16:20:30 120.908021 1.256552 BFGS: 992 16:20:30 120.743898 1.255174 BFGS: 993 16:20:31 120.579962 1.253793 BFGS: 994 16:20:31 120.416213 1.252410 BFGS: 995 16:20:31 120.252651 1.251024 BFGS: 996 16:20:31 120.089274 1.249637 BFGS: 997 16:20:32 119.926082 1.248247 BFGS: 998 16:20:32 119.763075 1.246854 BFGS: 999 16:20:32 119.600252 1.245460 BFGS: 1000 16:20:33 119.437612 1.244063 BFGS: 1001 16:20:33 119.275155 1.242663 BFGS: 1002 16:20:33 119.112880 1.241262 BFGS: 1003 16:20:34 118.950787 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16:29:24 4.771897 0.197116 BFGS: 2512 16:29:24 4.750275 0.196497 BFGS: 2513 16:29:25 4.728735 0.195871 BFGS: 2514 16:29:25 4.707277 0.195238 BFGS: 2515 16:29:25 4.685902 0.194597 BFGS: 2516 16:29:26 4.664608 0.193949 BFGS: 2517 16:29:26 4.643396 0.193294 BFGS: 2518 16:29:26 4.622265 0.192631 BFGS: 2519 16:29:26 4.601215 0.191962 BFGS: 2520 16:29:27 4.580246 0.191285 BFGS: 2521 16:29:27 4.559357 0.190601 BFGS: 2522 16:29:27 4.538548 0.189911 BFGS: 2523 16:29:27 4.517819 0.189213 BFGS: 2524 16:29:28 4.497170 0.188508 BFGS: 2525 16:29:28 4.476599 0.187796 BFGS: 2526 16:29:28 4.456107 0.187078 BFGS: 2527 16:29:29 4.435694 0.186352 BFGS: 2528 16:29:29 4.415359 0.185620 BFGS: 2529 16:29:29 4.395100 0.184881 BFGS: 2530 16:29:30 4.374923 0.184135 BFGS: 2531 16:29:30 4.354827 0.183383 BFGS: 2532 16:29:30 4.334812 0.182624 BFGS: 2533 16:29:31 4.314877 0.181860 BFGS: 2534 16:29:31 4.295022 0.181089 BFGS: 2535 16:29:31 4.275246 0.180311 BFGS: 2536 16:29:32 4.255549 0.179528 BFGS: 2537 16:29:32 4.235931 0.178738 BFGS: 2538 16:29:32 4.216391 0.177943 BFGS: 2539 16:29:33 4.196927 0.177141 BFGS: 2540 16:29:33 4.177543 0.176333 BFGS: 2541 16:29:33 4.158240 0.175519 BFGS: 2542 16:29:34 4.139017 0.174699 BFGS: 2543 16:29:34 4.119877 0.173873 BFGS: 2544 16:29:34 4.100821 0.173041 BFGS: 2545 16:29:35 4.081850 0.172203 BFGS: 2546 16:29:35 4.062965 0.171361 BFGS: 2547 16:29:35 4.044165 0.170512 BFGS: 2548 16:29:36 4.025449 0.169659 BFGS: 2549 16:29:36 4.006817 0.168800 BFGS: 2550 16:29:36 3.988269 0.167936 BFGS: 2551 16:29:37 3.969802 0.167067 BFGS: 2552 16:29:37 3.951399 0.166193 BFGS: 2553 16:29:38 3.933071 0.165317 BFGS: 2554 16:29:38 3.914813 0.164438 BFGS: 2555 16:29:38 3.896633 0.163557 BFGS: 2556 16:29:39 3.878530 0.162674 BFGS: 2557 16:29:39 3.860504 0.161789 BFGS: 2558 16:29:39 3.842554 0.160903 BFGS: 2559 16:29:40 3.824681 0.160015 BFGS: 2560 16:29:40 3.806892 0.159125 BFGS: 2561 16:29:40 3.789169 0.158230 BFGS: 2562 16:29:41 3.771511 0.157332 BFGS: 2563 16:29:41 3.753917 0.156430 BFGS: 2564 16:29:41 3.736386 0.155525 BFGS: 2565 16:29:42 3.718918 0.154617 BFGS: 2566 16:29:42 3.701509 0.153705 BFGS: 2567 16:29:42 3.684164 0.152791 BFGS: 2568 16:29:43 3.666884 0.151875 BFGS: 2569 16:29:43 3.649669 0.150958 BFGS: 2570 16:29:43 3.632518 0.150044 BFGS: 2571 16:29:44 3.615431 0.149135 BFGS: 2572 16:29:44 3.598407 0.148225 BFGS: 2573 16:29:44 3.581446 0.147312 BFGS: 2574 16:29:45 3.564546 0.146399 BFGS: 2575 16:29:45 3.547707 0.145483 BFGS: 2576 16:29:45 3.530929 0.144567 BFGS: 2577 16:29:46 3.514210 0.143649 BFGS: 2578 16:29:46 3.497550 0.142730 BFGS: 2579 16:29:46 3.480947 0.141810 BFGS: 2580 16:29:47 3.464402 0.140890 BFGS: 2581 16:29:47 3.447913 0.139968 BFGS: 2582 16:29:47 3.431479 0.139047 BFGS: 2583 16:29:48 3.415100 0.138125 BFGS: 2584 16:29:48 3.398776 0.137202 BFGS: 2585 16:29:48 3.382505 0.136280 BFGS: 2586 16:29:49 3.366287 0.135358 BFGS: 2587 16:29:49 3.350120 0.134436 BFGS: 2588 16:29:49 3.334006 0.133514 BFGS: 2589 16:29:50 3.317942 0.132593 BFGS: 2590 16:29:50 3.301928 0.131673 BFGS: 2591 16:29:50 3.285963 0.130753 BFGS: 2592 16:29:51 3.270046 0.129834 BFGS: 2593 16:29:51 3.254178 0.128918 BFGS: 2594 16:29:51 3.238361 0.128003 BFGS: 2595 16:29:52 3.222592 0.127090 BFGS: 2596 16:29:52 3.206871 0.126180 BFGS: 2597 16:29:52 3.191198 0.125464 BFGS: 2598 16:29:53 3.175573 0.124930 BFGS: 2599 16:29:53 3.159999 0.124396 BFGS: 2600 16:29:53 3.144475 0.123861 BFGS: 2601 16:29:53 3.128998 0.123325 BFGS: 2602 16:29:54 3.113566 0.122790 BFGS: 2603 16:29:54 3.098179 0.122254 BFGS: 2604 16:29:54 3.082837 0.121718 BFGS: 2605 16:29:55 3.067539 0.121183 BFGS: 2606 16:29:55 3.052283 0.120647 BFGS: 2607 16:29:55 3.037069 0.120111 BFGS: 2608 16:29:56 3.021896 0.119576 BFGS: 2609 16:29:56 3.006763 0.119042 BFGS: 2610 16:29:56 2.991669 0.118508 BFGS: 2611 16:29:57 2.976618 0.117978 BFGS: 2612 16:29:57 2.961610 0.117449 BFGS: 2613 16:29:57 2.946644 0.116924 BFGS: 2614 16:29:58 2.931718 0.116401 BFGS: 2615 16:29:58 2.916828 0.115882 BFGS: 2616 16:29:58 2.901975 0.115366 BFGS: 2617 16:29:59 2.887159 0.114855 BFGS: 2618 16:29:59 2.872379 0.114347 BFGS: 2619 16:29:59 2.857634 0.113844 BFGS: 2620 16:29:59 2.842925 0.113346 BFGS: 2621 16:30:00 2.828250 0.112852 BFGS: 2622 16:30:00 2.813609 0.112362 BFGS: 2623 16:30:00 2.799001 0.112256 BFGS: 2624 16:30:01 2.784427 0.112370 BFGS: 2625 16:30:01 2.769885 0.112485 BFGS: 2626 16:30:01 2.755375 0.112599 BFGS: 2627 16:30:02 2.740898 0.112714 BFGS: 2628 16:30:02 2.726451 0.112828 BFGS: 2629 16:30:02 2.712036 0.112942 BFGS: 2630 16:30:03 2.697652 0.113056 BFGS: 2631 16:30:03 2.683296 0.113169 BFGS: 2632 16:30:03 2.668965 0.113281 BFGS: 2633 16:30:04 2.654660 0.113393 BFGS: 2634 16:30:04 2.640382 0.113504 BFGS: 2635 16:30:04 2.626130 0.113613 BFGS: 2636 16:30:04 2.611905 0.113722 BFGS: 2637 16:30:05 2.597705 0.113829 BFGS: 2638 16:30:05 2.583532 0.113935 BFGS: 2639 16:30:05 2.569385 0.114039 BFGS: 2640 16:30:06 2.555263 0.114141 BFGS: 2641 16:30:06 2.541167 0.114242 BFGS: 2642 16:30:06 2.527096 0.114341 BFGS: 2643 16:30:07 2.513050 0.114438 BFGS: 2644 16:30:07 2.499030 0.114533 BFGS: 2645 16:30:07 2.485034 0.114626 BFGS: 2646 16:30:08 2.471064 0.114716 BFGS: 2647 16:30:08 2.457119 0.114804 BFGS: 2648 16:30:08 2.443202 0.114890 BFGS: 2649 16:30:09 2.429311 0.114974 BFGS: 2650 16:30:09 2.415448 0.115055 BFGS: 2651 16:30:09 2.401611 0.115135 BFGS: 2652 16:30:10 2.387801 0.115212 BFGS: 2653 16:30:10 2.374017 0.115286 BFGS: 2654 16:30:10 2.360260 0.115358 BFGS: 2655 16:30:10 2.346528 0.115427 BFGS: 2656 16:30:11 2.332824 0.115493 BFGS: 2657 16:30:11 2.319145 0.115556 BFGS: 2658 16:30:11 2.305492 0.115616 BFGS: 2659 16:30:12 2.291861 0.115673 BFGS: 2660 16:30:12 2.278258 0.115726 BFGS: 2661 16:30:12 2.264700 0.115774 BFGS: 2662 16:30:13 2.251174 0.115815 BFGS: 2663 16:30:13 2.237682 0.115849 BFGS: 2664 16:30:13 2.224221 0.115876 BFGS: 2665 16:30:14 2.210793 0.115897 BFGS: 2666 16:30:14 2.197395 0.115910 BFGS: 2667 16:30:14 2.184030 0.115917 BFGS: 2668 16:30:15 2.170697 0.115917 BFGS: 2669 16:30:15 2.157397 0.115909 BFGS: 2670 16:30:15 2.144130 0.115895 BFGS: 2671 16:30:15 2.130894 0.115873 BFGS: 2672 16:30:16 2.117695 0.115844 BFGS: 2673 16:30:16 2.104535 0.115806 BFGS: 2674 16:30:16 2.091410 0.115759 BFGS: 2675 16:30:17 2.078320 0.115703 BFGS: 2676 16:30:17 2.065264 0.115638 BFGS: 2677 16:30:17 2.052243 0.115564 BFGS: 2678 16:30:18 2.039258 0.115480 BFGS: 2679 16:30:18 2.026311 0.115386 BFGS: 2680 16:30:18 2.013388 0.115280 BFGS: 2681 16:30:19 2.000488 0.115162 BFGS: 2682 16:30:19 1.987611 0.115032 BFGS: 2683 16:30:19 1.974756 0.114890 BFGS: 2684 16:30:20 1.961925 0.114736 BFGS: 2685 16:30:20 1.949116 0.114569 BFGS: 2686 16:30:20 1.936330 0.114399 BFGS: 2687 16:30:20 1.923566 0.114230 BFGS: 2688 16:30:21 1.910829 0.114048 BFGS: 2689 16:30:21 1.898118 0.113852 BFGS: 2690 16:30:22 1.885432 0.113642 BFGS: 2691 16:30:22 1.872774 0.113419 BFGS: 2692 16:30:22 1.860141 0.113183 BFGS: 2693 16:30:23 1.847533 0.112933 BFGS: 2694 16:30:23 1.834948 0.112670 BFGS: 2695 16:30:23 1.822387 0.112393 BFGS: 2696 16:30:24 1.809848 0.112103 BFGS: 2697 16:30:24 1.797333 0.111800 BFGS: 2698 16:30:24 1.784842 0.111484 BFGS: 2699 16:30:24 1.772401 0.111152 BFGS: 2700 16:30:25 1.759962 0.110799 BFGS: 2701 16:30:25 1.747537 0.110425 BFGS: 2702 16:30:25 1.735136 0.110030 BFGS: 2703 16:30:26 1.722762 0.109613 BFGS: 2704 16:30:26 1.710416 0.109175 BFGS: 2705 16:30:26 1.698097 0.108716 BFGS: 2706 16:30:26 1.685805 0.108236 BFGS: 2707 16:30:27 1.673540 0.107734 BFGS: 2708 16:30:27 1.661303 0.107211 BFGS: 2709 16:30:27 1.649093 0.106666 BFGS: 2710 16:30:28 1.636910 0.106262 BFGS: 2711 16:30:28 1.624755 0.105967 BFGS: 2712 16:30:28 1.612628 0.105640 BFGS: 2713 16:30:29 1.600528 0.105279 BFGS: 2714 16:30:29 1.588455 0.104886 BFGS: 2715 16:30:29 1.576410 0.104461 BFGS: 2716 16:30:29 1.564393 0.104002 BFGS: 2717 16:30:30 1.552403 0.103510 BFGS: 2718 16:30:30 1.540441 0.102985 BFGS: 2719 16:30:30 1.528503 0.102427 BFGS: 2720 16:30:31 1.516592 0.101836 BFGS: 2721 16:30:31 1.504710 0.101213 BFGS: 2722 16:30:31 1.492855 0.100557 BFGS: 2723 16:30:32 1.481028 0.099869 BFGS: 2724 16:30:32 1.469244 0.099149 BFGS: 2725 16:30:32 1.457464 0.098381 BFGS: 2726 16:30:33 1.445681 0.097561 BFGS: 2727 16:30:33 1.433893 0.096686 BFGS: 2728 16:30:33 1.422103 0.095754 BFGS: 2729 16:30:33 1.410307 0.094766 BFGS: 2730 16:30:34 1.398507 0.093720 BFGS: 2731 16:30:34 1.386701 0.092615 BFGS: 2732 16:30:34 1.374888 0.091451 BFGS: 2733 16:30:35 1.363067 0.090225 BFGS: 2734 16:30:35 1.351238 0.088938 BFGS: 2735 16:30:35 1.339399 0.087588 BFGS: 2736 16:30:35 1.327549 0.086174 BFGS: 2737 16:30:36 1.315665 0.084695 BFGS: 2738 16:30:36 1.303784 0.083161 BFGS: 2739 16:30:36 1.291908 0.083177 BFGS: 2740 16:30:37 1.280042 0.084141 BFGS: 2741 16:30:37 1.268183 0.085100 BFGS: 2742 16:30:37 1.256331 0.086052 BFGS: 2743 16:30:38 1.244483 0.086991 BFGS: 2744 16:30:38 1.232636 0.087915 BFGS: 2745 16:30:38 1.220794 0.088820 BFGS: 2746 16:30:39 1.208957 0.089700 BFGS: 2747 16:30:39 1.197120 0.090552 BFGS: 2748 16:30:39 1.185310 0.091375 BFGS: 2749 16:30:40 1.173546 0.092163 BFGS: 2750 16:30:40 1.161824 0.092913 BFGS: 2751 16:30:40 1.150152 0.093623 BFGS: 2752 16:30:40 1.138526 0.094289 BFGS: 2753 16:30:41 1.126938 0.094907 BFGS: 2754 16:30:41 1.115379 0.095477 BFGS: 2755 16:30:41 1.103856 0.095998 BFGS: 2756 16:30:41 1.092364 0.096466 BFGS: 2757 16:30:42 1.080898 0.096877 BFGS: 2758 16:30:42 1.069458 0.097229 BFGS: 2759 16:30:42 1.058036 0.097518 BFGS: 2760 16:30:42 1.046620 0.097740 BFGS: 2761 16:30:43 1.035204 0.097891 BFGS: 2762 16:30:43 1.023788 0.097971 BFGS: 2763 16:30:43 1.012376 0.097976 BFGS: 2764 16:30:44 1.000967 0.097903 BFGS: 2765 16:30:44 0.989551 0.097750 BFGS: 2766 16:30:44 0.978122 0.097512 BFGS: 2767 16:30:44 0.966675 0.097188 BFGS: 2768 16:30:45 0.955203 0.096775 BFGS: 2769 16:30:45 0.943699 0.096271 BFGS: 2770 16:30:45 0.932161 0.097006 BFGS: 2771 16:30:45 0.920589 0.098907 BFGS: 2772 16:30:46 0.908978 0.100712 BFGS: 2773 16:30:46 0.897321 0.102414 BFGS: 2774 16:30:46 0.885613 0.104008 BFGS: 2775 16:30:47 0.873848 0.105488 BFGS: 2776 16:30:47 0.862023 0.106848 BFGS: 2777 16:30:47 0.850132 0.108082 BFGS: 2778 16:30:48 0.838171 0.109184 BFGS: 2779 16:30:48 0.826137 0.110148 BFGS: 2780 16:30:48 0.814026 0.110970 BFGS: 2781 16:30:48 0.801797 0.111646 BFGS: 2782 16:30:49 0.789496 0.112190 BFGS: 2783 16:30:49 0.777126 0.112599 BFGS: 2784 16:30:49 0.764690 0.112869 BFGS: 2785 16:30:49 0.752194 0.112994 BFGS: 2786 16:30:50 0.739642 0.112971 BFGS: 2787 16:30:50 0.727039 0.112796 BFGS: 2788 16:30:50 0.714390 0.112465 BFGS: 2789 16:30:51 0.701684 0.111974 BFGS: 2790 16:30:51 0.688889 0.111337 BFGS: 2791 16:30:51 0.676045 0.110562 BFGS: 2792 16:30:51 0.663168 0.109651 BFGS: 2793 16:30:52 0.650290 0.108607 BFGS: 2794 16:30:52 0.637419 0.107429 BFGS: 2795 16:30:53 0.624565 0.106124 BFGS: 2796 16:30:53 0.611893 0.104734 BFGS: 2797 16:30:53 0.599409 0.103261 BFGS: 2798 16:30:53 0.587112 0.101706 BFGS: 2799 16:30:54 0.575002 0.100072 BFGS: 2800 16:30:54 0.563083 0.098362 BFGS: 2801 16:30:55 0.551353 0.096576 BFGS: 2802 16:30:55 0.539794 0.094716 BFGS: 2803 16:30:55 0.528462 0.092843 BFGS: 2804 16:30:55 0.517371 0.091007 BFGS: 2805 16:30:56 0.506558 0.089152 BFGS: 2806 16:30:56 0.496031 0.087283 BFGS: 2807 16:30:56 0.485807 0.085396 BFGS: 2808 16:30:57 0.475683 0.083423 BFGS: 2809 16:30:57 0.465631 0.081368 BFGS: 2810 16:30:57 0.455741 0.079268 BFGS: 2811 16:30:57 0.446019 0.077127 BFGS: 2812 16:30:58 0.436529 0.074949 BFGS: 2813 16:30:58 0.427055 0.072642 BFGS: 2814 16:30:58 0.417596 0.070214 BFGS: 2815 16:30:59 0.408188 0.067975 BFGS: 2816 16:30:59 0.398856 0.067758 BFGS: 2817 16:30:59 0.389534 0.067523 BFGS: 2818 16:30:59 0.380263 0.067269 BFGS: 2819 16:31:00 0.371053 0.066995 BFGS: 2820 16:31:00 0.361917 0.066702 BFGS: 2821 16:31:01 0.352869 0.066389 BFGS: 2822 16:31:01 0.343922 0.066056 BFGS: 2823 16:31:01 0.335103 0.065704 BFGS: 2824 16:31:02 0.326442 0.065332 BFGS: 2825 16:31:02 0.317950 0.064943 BFGS: 2826 16:31:02 0.309640 0.064535 BFGS: 2827 16:31:03 0.301525 0.064109 BFGS: 2828 16:31:03 0.293621 0.063666 BFGS: 2829 16:31:03 0.285939 0.063206 BFGS: 2830 16:31:04 0.278486 0.062729 BFGS: 2831 16:31:04 0.271269 0.062236 BFGS: 2832 16:31:04 0.264293 0.061727 BFGS: 2833 16:31:05 0.257566 0.061202 BFGS: 2834 16:31:05 0.251134 0.060662 BFGS: 2835 16:31:06 0.245003 0.060108 BFGS: 2836 16:31:06 0.239162 0.059539 BFGS: 2837 16:31:06 0.233605 0.058956 BFGS: 2838 16:31:07 0.228309 0.058360 BFGS: 2839 16:31:07 0.223290 0.057754 BFGS: 2840 16:31:07 0.218527 0.057137 BFGS: 2841 16:31:08 0.214001 0.056510 BFGS: 2842 16:31:08 0.209691 0.055698 BFGS: 2843 16:31:08 0.205605 0.054521 BFGS: 2844 16:31:09 0.201748 0.053345 BFGS: 2845 16:31:09 0.198096 0.052172 BFGS: 2846 16:31:09 0.194618 0.051001 BFGS: 2847 16:31:10 0.191286 0.049836 BFGS: 2848 16:31:10 0.188089 0.048677 BFGS: 2849 16:31:10 0.185015 0.047524 BFGS: 2850 16:31:11 0.182048 0.046375 BFGS: 2851 16:31:11 0.179176 0.045231 BFGS: 2852 16:31:11 0.176380 0.044143 BFGS: 2853 16:31:12 0.173664 0.043063 BFGS: 2854 16:31:12 0.171027 0.042593 BFGS: 2855 16:31:12 0.168459 0.042820 BFGS: 2856 16:31:13 0.165955 0.042996 BFGS: 2857 16:31:13 0.163507 0.043113 BFGS: 2858 16:31:13 0.161107 0.043002 BFGS: 2859 16:31:14 0.158751 0.042857 BFGS: 2860 16:31:14 0.156433 0.042678 BFGS: 2861 16:31:14 0.154149 0.042465 BFGS: 2862 16:31:15 0.151895 0.042220 BFGS: 2863 16:31:15 0.149667 0.041942 BFGS: 2864 16:31:15 0.147463 0.041631 BFGS: 2865 16:31:16 0.145278 0.041287 BFGS: 2866 16:31:16 0.143109 0.040910 BFGS: 2867 16:31:16 0.140953 0.040498 BFGS: 2868 16:31:17 0.138809 0.040051 BFGS: 2869 16:31:17 0.136674 0.039539 BFGS: 2870 16:31:17 0.134531 0.038826 BFGS: 2871 16:31:18 0.132389 0.038655 BFGS: 2872 16:31:18 0.130250 0.039045 BFGS: 2873 16:31:18 0.128113 0.039404 BFGS: 2874 16:31:19 0.125980 0.039731 BFGS: 2875 16:31:19 0.123847 0.040024 BFGS: 2876 16:31:19 0.121713 0.040281 BFGS: 2877 16:31:20 0.119559 0.040498 BFGS: 2878 16:31:20 0.117365 0.040672 BFGS: 2879 16:31:20 0.115130 0.040798 BFGS: 2880 16:31:21 0.112848 0.040875 BFGS: 2881 16:31:21 0.110513 0.040898 BFGS: 2882 16:31:21 0.108122 0.040866 BFGS: 2883 16:31:22 0.105668 0.040774 BFGS: 2884 16:31:22 0.103150 0.040620 BFGS: 2885 16:31:23 0.100562 0.040401 BFGS: 2886 16:31:23 0.097895 0.040117 BFGS: 2887 16:31:23 0.095145 0.039766 BFGS: 2888 16:31:24 0.092284 0.039289 BFGS: 2889 16:31:24 0.089277 0.038566 BFGS: 2890 16:31:24 0.086045 0.037767 BFGS: 2891 16:31:25 0.082596 0.037062 BFGS: 2892 16:31:25 0.079020 0.036835 BFGS: 2893 16:31:25 0.076286 0.037394 BFGS: 2894 16:31:26 0.074320 0.036922 BFGS: 2895 16:31:26 0.072426 0.035792 BFGS: 2896 16:31:26 0.070807 0.034425 BFGS: 2897 16:31:27 0.069322 0.032752 BFGS: 2898 16:31:27 0.067936 0.030828 BFGS: 2899 16:31:27 0.066637 0.028632 BFGS: 2900 16:31:28 0.065412 0.026209 BFGS: 2901 16:31:28 0.064222 0.023470 BFGS: 2902 16:31:28 0.062986 0.020310 BFGS: 2903 16:31:29 0.061534 0.019967 BFGS: 2904 16:31:29 0.059879 0.019455 BFGS: 2905 16:31:29 0.057143 0.018623 BFGS: 2906 16:31:30 0.055499 0.018220 BFGS: 2907 16:31:30 0.054068 0.017914 BFGS: 2908 16:31:30 0.052742 0.017644 BFGS: 2909 16:31:30 0.051487 0.017383 BFGS: 2910 16:31:31 0.050295 0.017122 BFGS: 2911 16:31:31 0.049161 0.016854 BFGS: 2912 16:31:31 0.048082 0.016577 BFGS: 2913 16:31:32 0.047056 0.016289 BFGS: 2914 16:31:32 0.046082 0.015989 BFGS: 2915 16:31:32 0.045159 0.015676 BFGS: 2916 16:31:33 0.044284 0.015347 BFGS: 2917 16:31:33 0.043452 0.014997 BFGS: 2918 16:31:33 0.042663 0.014626 BFGS: 2919 16:31:33 0.041916 0.014232 BFGS: 2920 16:31:34 0.041210 0.013908 BFGS: 2921 16:31:34 0.040541 0.014764 BFGS: 2922 16:31:34 0.039904 0.015574 BFGS: 2923 16:31:35 0.039282 0.016369 BFGS: 2924 16:31:35 0.038670 0.017163 BFGS: 2925 16:31:35 0.038054 0.017948 BFGS: 2926 16:31:35 0.037431 0.018711 BFGS: 2927 16:31:36 0.036796 0.019438 BFGS: 2928 16:31:36 0.036143 0.020109 BFGS: 2929 16:31:36 0.035453 0.020676 BFGS: 2930 16:31:37 0.034608 0.020899 BFGS: 2931 16:31:37 0.033586 0.020176 BFGS: 2932 16:31:37 0.032338 0.019975 BFGS: 2933 16:31:37 0.031331 0.020448 BFGS: 2934 16:31:38 0.030422 0.020265 BFGS: 2935 16:31:38 0.029503 0.019743 BFGS: 2936 16:31:38 0.028541 0.018970 BFGS: 2937 16:31:39 0.027508 0.017959 BFGS: 2938 16:31:39 0.026374 0.016667 BFGS: 2939 16:31:39 0.025098 0.014978 BFGS: 2940 16:31:39 0.023710 0.012710 BFGS: 2941 16:31:40 0.022901 0.011942 BFGS: 2942 16:31:40 0.022292 0.011580 BFGS: 2943 16:31:40 0.021759 0.011343 BFGS: 2944 16:31:41 0.021276 0.011158 BFGS: 2945 16:31:41 0.020835 0.010999 BFGS: 2946 16:31:41 0.020433 0.011659 BFGS: 2947 16:31:41 0.020067 0.012526 BFGS: 2948 16:31:42 0.019730 0.013353 BFGS: 2949 16:31:42 0.019423 0.014129 BFGS: 2950 16:31:42 0.019140 0.014860 BFGS: 2951 16:31:43 0.018877 0.015544 BFGS: 2952 16:31:43 0.018630 0.016184 BFGS: 2953 16:31:43 0.018395 0.016767 BFGS: 2954 16:31:43 0.018165 0.017278 BFGS: 2955 16:31:44 0.017930 0.017777 BFGS: 2956 16:31:44 0.017691 0.018160 BFGS: 2957 16:31:44 0.017438 0.018378 BFGS: 2958 16:31:45 0.017177 0.018532 BFGS: 2959 16:31:45 0.016902 0.018626 BFGS: 2960 16:31:45 0.016618 0.018684 BFGS: 2961 16:31:45 0.016327 0.018695 BFGS: 2962 16:31:46 0.016019 0.018638 BFGS: 2963 16:31:46 0.015689 0.018509 BFGS: 2964 16:31:46 0.015335 0.018298 BFGS: 2965 16:31:47 0.014952 0.017995 BFGS: 2966 16:31:47 0.014534 0.017584 BFGS: 2967 16:31:47 0.014076 0.016882 BFGS: 2968 16:31:48 0.013582 0.015895 BFGS: 2969 16:31:48 0.013052 0.014712 BFGS: 2970 16:31:48 0.012483 0.013306 BFGS: 2971 16:31:48 0.011880 0.011757 BFGS: 2972 16:31:49 0.011223 0.011996 BFGS: 2973 16:31:49 0.010454 0.012114 BFGS: 2974 16:31:49 0.009507 0.011865 BFGS: 2975 16:31:50 0.008918 0.011080 BFGS: 2976 16:31:50 0.008453 0.010414 BFGS: 2977 16:31:50 0.008058 0.010621 BFGS: 2978 16:31:51 0.007693 0.010709 BFGS: 2979 16:31:51 0.007347 0.010714 BFGS: 2980 16:31:51 0.007025 0.010608 BFGS: 2981 16:31:51 0.006805 0.010349 BFGS: 2982 16:31:52 0.006628 0.010052 BFGS: 2983 16:31:52 0.006462 0.009647 BFGS: 2984 16:31:52 0.006339 0.009332 BFGS: 2985 16:31:53 0.006218 0.009064 BFGS: 2986 16:31:53 0.006093 0.008818 BFGS: 2987 16:31:53 0.005959 0.008530 BFGS: 2988 16:31:53 0.005810 0.008196 BFGS: 2989 16:31:54 0.005639 0.007803 BFGS: 2990 16:31:54 0.005436 0.007321 BFGS: 2991 16:31:54 0.005181 0.006687 BFGS: 2992 16:31:55 0.004833 0.005966 BFGS: 2993 16:31:55 0.004374 0.007281 BFGS: 2994 16:31:55 0.004050 0.007477 BFGS: 2995 16:31:55 0.003883 0.007179 BFGS: 2996 16:31:56 0.003755 0.006721 BFGS: 2997 16:31:56 0.003648 0.006202 BFGS: 2998 16:31:56 0.003557 0.005782 BFGS: 2999 16:31:57 0.003482 0.005216 BFGS: 3000 16:31:57 0.003416 0.004794 BFGS: 3001 16:31:57 0.003357 0.005030 BFGS: 3002 16:31:58 0.003256 0.005184 BFGS: 3003 16:31:58 0.002753 0.005227 BFGS: 3004 16:31:58 0.002458 0.004993 BFGS: 3005 16:31:59 0.002211 0.004714 BFGS: 3006 16:31:59 0.001986 0.004633 BFGS: 3007 16:32:00 0.001780 0.004581 BFGS: 3008 16:32:00 0.001592 0.004333 BFGS: 3009 16:32:00 0.001424 0.003983 BFGS: 3010 16:32:00 0.001279 0.003657 BFGS: 3011 16:32:01 0.001158 0.003348 BFGS: 3012 16:32:01 0.001062 0.003128 BFGS: 3013 16:32:02 0.000990 0.003418 BFGS: 3014 16:32:02 0.000945 0.003722 BFGS: 3015 16:32:02 0.000920 0.004108 BFGS: 3016 16:32:03 0.000905 0.004209 BFGS: 3017 16:32:03 0.000846 0.004326 BFGS: 3018 16:32:03 0.000765 0.004211 BFGS: 3019 16:32:04 0.000652 0.003790 BFGS: 3020 16:32:04 0.000510 0.003200 BFGS: 3021 16:32:04 0.000352 0.002341 BFGS: 3022 16:32:05 0.000226 0.001778 BFGS: 3023 16:32:05 0.000156 0.001716 BFGS: 3024 16:32:06 0.000129 0.001674 BFGS: 3025 16:32:06 0.000101 0.001674 BFGS: 3026 16:32:06 0.000090 0.001652 BFGS: 3027 16:32:07 0.000081 0.001626 BFGS: 3028 16:32:07 0.000074 0.001597 BFGS: 3029 16:32:07 0.000067 0.001572 BFGS: 3030 16:32:07 0.000062 0.001534 BFGS: 3031 16:32:08 0.000058 0.001444 BFGS: 3032 16:32:08 0.000051 0.001207 BFGS: 3033 16:32:08 0.000049 0.001177 BFGS: 3034 16:32:09 0.000046 0.001135 BFGS: 3035 16:32:09 0.000043 0.001073 BFGS: 3036 16:32:09 0.000037 0.001078 BFGS: 3037 16:32:10 0.000030 0.001283 BFGS: 3038 16:32:10 0.000024 0.001241 BFGS: 3039 16:32:10 0.000019 0.001093 BFGS: 3040 16:32:10 0.000015 0.000925 BFGS: 3041 16:32:11 0.000012 0.000767 BFGS: 3042 16:32:11 0.000010 0.000606 BFGS: 3043 16:32:11 0.000007 0.000461 BFGS: 3044 16:32:12 0.000006 0.000416 BFGS: 3045 16:32:12 0.000004 0.000359 BFGS: 3046 16:32:12 0.000003 0.000298 BFGS: 3047 16:32:13 0.000002 0.000263 BFGS: 3048 16:32:13 0.000001 0.000234 BFGS: 3049 16:32:13 0.000001 0.000200 BFGS: 3050 16:32:13 0.000000 0.000160 BFGS: 3051 16:32:14 0.000000 0.000110 BFGS: 3052 16:32:14 0.000000 0.000045 BFGS: 3053 16:32:14 0.000000 0.000003 BFGS: 3054 16:32:15 0.000000 0.000000 Minimization converged after 3054 steps. Maximum force component: 1.8939244667888082e-09 eV/Angstrom Maximum stress component: 2.8276103503711736e-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 = [[1.13034870e-16 3.41194935e-01 2.50000000e-01] [5.00000000e-01 8.41194935e-01 2.50000000e-01] [2.16841653e-16 6.58805065e-01 7.50000000e-01] [5.00000000e-01 1.58805065e-01 7.50000000e-01] [1.42645588e-01 9.05467670e-01 7.14111730e-01] [8.57354412e-01 9.05467670e-01 7.85888270e-01] [6.42645588e-01 4.05467670e-01 7.14111730e-01] [3.57354412e-01 4.05467670e-01 7.85888270e-01] [8.57354412e-01 9.45323302e-02 2.85888270e-01] [1.42645588e-01 9.45323302e-02 2.14111730e-01] [3.57354412e-01 5.94532330e-01 2.85888270e-01] [6.42645588e-01 5.94532330e-01 2.14111730e-01] [2.23652074e-01 1.13029774e-01 9.79151919e-01] [7.76347926e-01 1.13029774e-01 5.20848081e-01] [7.23652074e-01 6.13029774e-01 9.79151919e-01] [2.76347926e-01 6.13029774e-01 5.20848081e-01] [7.76347926e-01 8.86970226e-01 2.08480812e-02] [2.23652074e-01 8.86970226e-01 4.79151919e-01] [2.76347926e-01 3.86970226e-01 2.08480812e-02] [7.23652074e-01 3.86970226e-01 4.79151919e-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 4.85837332e-02] [3.49088958e-01 7.58400869e-01 4.51416267e-01] [6.50911042e-01 7.58400869e-01 4.85837332e-02] [1.41600372e-01 8.40332038e-01 2.98264212e-01] [8.58399628e-01 8.40332038e-01 2.01735788e-01] [6.41600372e-01 3.40332038e-01 2.98264212e-01] [3.58399628e-01 3.40332038e-01 2.01735788e-01] [8.58399628e-01 1.59667962e-01 7.01735788e-01] [1.41600372e-01 1.59667962e-01 7.98264212e-01] [3.58399628e-01 6.59667962e-01 7.01735788e-01] [6.41600372e-01 6.59667962e-01 7.98264212e-01] [5.37853993e-01 6.15180689e-01 1.26875199e-01] [4.62146007e-01 6.15180689e-01 3.73124801e-01] [3.78539929e-02 1.15180689e-01 1.26875199e-01] [9.62146007e-01 1.15180689e-01 3.73124801e-01] [4.62146007e-01 3.84819311e-01 8.73124801e-01] [5.37853993e-01 3.84819311e-01 6.26875199e-01] [9.62146007e-01 8.84819311e-01 8.73124801e-01] [3.78539929e-02 8.84819311e-01 6.26875199e-01] [6.44012930e-01 7.47897024e-02 2.23812782e-01] [3.55987070e-01 7.47897024e-02 2.76187218e-01] [1.44012930e-01 5.74789702e-01 2.23812782e-01] [8.55987070e-01 5.74789702e-01 2.76187218e-01] [3.55987070e-01 9.25210298e-01 7.76187218e-01] [6.44012930e-01 9.25210298e-01 7.23812782e-01] [8.55987070e-01 4.25210298e-01 7.76187218e-01] [1.44012930e-01 4.25210298e-01 7.23812782e-01] [9.49161711e-01 3.55801392e-01 8.90761740e-01] [5.08382889e-02 3.55801392e-01 6.09238260e-01] [4.49161711e-01 8.55801392e-01 8.90761740e-01] [5.50838289e-01 8.55801392e-01 6.09238260e-01] [5.08382889e-02 6.44198608e-01 1.09238260e-01] [9.49161711e-01 6.44198608e-01 3.90761740e-01] [5.50838289e-01 1.44198608e-01 1.09238260e-01] [4.49161711e-01 1.44198608e-01 3.90761740e-01] [4.98071785e-02 2.76775749e-02 8.63887786e-01] [9.50192821e-01 2.76775749e-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] [4.98071785e-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 9.95286695e-01] [3.29211950e-01 9.53712853e-01 5.04713305e-01] [1.70788050e-01 4.53712853e-01 9.95286695e-01] [8.29211950e-01 4.53712853e-01 5.04713305e-01] [3.29211950e-01 4.62871466e-02 4.71330482e-03] [6.70788050e-01 4.62871466e-02 4.95286695e-01] [8.29211950e-01 5.46287147e-01 4.71330482e-03] [1.70788050e-01 5.46287147e-01 4.95286695e-01] [3.41363797e-01 4.54879613e-01 4.89896851e-01] [6.58636203e-01 4.54879613e-01 1.01031488e-02] [8.41363797e-01 9.54879613e-01 4.89896851e-01] [1.58636203e-01 9.54879613e-01 1.01031488e-02] [6.58636203e-01 5.45120387e-01 5.10103149e-01] [3.41363797e-01 5.45120387e-01 9.89896851e-01] [1.58636203e-01 4.51203865e-02 5.10103149e-01] [8.41363797e-01 4.51203865e-02 9.89896851e-01] [2.78098031e-01 8.03485104e-01 6.90433407e-01] [7.21901969e-01 8.03485104e-01 8.09566593e-01] [7.78098031e-01 3.03485104e-01 6.90433407e-01] [2.21901969e-01 3.03485104e-01 8.09566593e-01] [7.21901969e-01 1.96514896e-01 3.09566593e-01] [2.78098031e-01 1.96514896e-01 1.90433407e-01] [2.21901969e-01 6.96514896e-01 3.09566593e-01] [7.78098031e-01 6.96514896e-01 1.90433407e-01] [5.48010218e-01 7.71657096e-01 9.38695726e-01] [4.51989782e-01 7.71657096e-01 5.61304274e-01] [4.80102180e-02 2.71657096e-01 9.38695726e-01] [9.51989782e-01 2.71657096e-01 5.61304274e-01] [4.51989782e-01 2.28342904e-01 6.13042742e-02] [5.48010218e-01 2.28342904e-01 4.38695726e-01] [9.51989782e-01 7.28342904e-01 6.13042742e-02] [4.80102180e-02 7.28342904e-01 4.38695726e-01] [4.34555694e-01 7.11362196e-01 1.30130997e-01] [5.65444306e-01 7.11362196e-01 3.69869003e-01] [9.34555694e-01 2.11362196e-01 1.30130997e-01] [6.54443063e-02 2.11362196e-01 3.69869003e-01] [5.65444306e-01 2.88637804e-01 8.69869003e-01] [4.34555694e-01 2.88637804e-01 6.30130997e-01] [6.54443063e-02 7.88637804e-01 8.69869003e-01] [9.34555694e-01 7.88637804e-01 6.30130997e-01] [7.65864032e-01 6.17159427e-01 4.72924173e-01] [2.34135968e-01 6.17159427e-01 2.70758266e-02] [2.65864032e-01 1.17159427e-01 4.72924173e-01] [7.34135968e-01 1.17159427e-01 2.70758266e-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] [4.69814989e-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] [4.69814989e-02 8.37264614e-01 1.52378759e-01] [4.44330367e-01 4.47116088e-02 9.56463884e-01] [5.55669633e-01 4.47116088e-02 5.43536116e-01] [9.44330367e-01 5.44711609e-01 9.56463884e-01] [5.56696332e-02 5.44711609e-01 5.43536116e-01] [5.55669633e-01 9.55288391e-01 4.35361164e-02] [4.44330367e-01 9.55288391e-01 4.56463884e-01] [5.56696332e-02 4.55288391e-01 4.35361164e-02] [9.44330367e-01 4.55288391e-01 4.56463884e-01] [6.53248727e-01 7.43461927e-01 5.32801230e-01] [3.46751273e-01 7.43461927e-01 9.67198770e-01] [1.53248727e-01 2.43461927e-01 5.32801230e-01] [8.46751273e-01 2.43461927e-01 9.67198770e-01] [3.46751273e-01 2.56538073e-01 4.67198770e-01] [6.53248727e-01 2.56538073e-01 3.28012304e-02] [8.46751273e-01 7.56538073e-01 4.67198770e-01] [1.53248727e-01 7.56538073e-01 3.28012304e-02] [5.95053966e-01 9.14717581e-01 3.42508105e-01] [4.04946034e-01 9.14717581e-01 1.57491895e-01] [9.50539658e-02 4.14717581e-01 3.42508105e-01] [9.04946034e-01 4.14717581e-01 1.57491895e-01] [4.04946034e-01 8.52824186e-02 6.57491895e-01] [5.95053966e-01 8.52824186e-02 8.42508105e-01] [9.04946034e-01 5.85282419e-01 6.57491895e-01] [9.50539658e-02 5.85282419e-01 8.42508105e-01] [7.54832360e-01 9.90932272e-01 7.56666771e-01] [2.45167640e-01 9.90932272e-01 7.43333229e-01] [2.54832360e-01 4.90932272e-01 7.56666771e-01] [7.45167640e-01 4.90932272e-01 7.43333229e-01] [2.45167640e-01 9.06772822e-03 2.43333229e-01] [7.54832360e-01 9.06772822e-03 2.56666771e-01] [7.45167640e-01 5.09067728e-01 2.43333229e-01] [2.54832360e-01 5.09067728e-01 2.56666771e-01]] cellpar = Cell([[48.102046876070666, 1.3881768667581812e-17, 0.9859881589720262], [8.453268393022206e-18, 28.660861669534963, -1.645681491122324e-16], [1.7905627577708618, -1.0659817445830187e-16, 18.85080140942921]]) 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] [-1.89392447e-09 9.43568436e-10 -3.91668373e-10] [ 1.89392447e-09 9.43568436e-10 3.91668373e-10] [-1.89392447e-09 9.43568436e-10 -3.91668373e-10] [ 1.89392447e-09 9.43568436e-10 3.91668373e-10] [ 1.89392447e-09 -9.43568436e-10 3.91668373e-10] [-1.89392447e-09 -9.43568436e-10 -3.91668373e-10] [ 1.89392447e-09 -9.43568436e-10 3.91668373e-10] [-1.89392447e-09 -9.43568436e-10 -3.91668373e-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] [ 1.89392447e-09 -9.43568436e-10 3.91668373e-10] [-1.89392447e-09 -9.43568436e-10 -3.91668373e-10] [ 1.89392447e-09 -9.43568436e-10 3.91668373e-10] [-1.89392447e-09 -9.43568436e-10 -3.91668373e-10] [-1.89392447e-09 9.43568436e-10 -3.91668373e-10] [ 1.89392447e-09 9.43568436e-10 3.91668373e-10] [-1.89392447e-09 9.43568436e-10 -3.91668373e-10] [ 1.89392447e-09 9.43568436e-10 3.91668373e-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 = [-2.82761035e-12 -7.01844761e-13 -1.20929223e-13 1.76955244e-31 -5.84756977e-13 7.65257475e-31] energy per atom = 2.7078610356711136e-18 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0