element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 19:42:47 553.217728 28.6858 BFGS: 1 19:42:49 519.059087 23.6136 BFGS: 2 19:42:50 505.337576 23.0989 BFGS: 3 19:42:53 495.416955 22.7489 BFGS: 4 19:42:58 487.071929 22.4797 BFGS: 5 19:43:00 479.320903 22.2592 BFGS: 6 19:43:03 471.388960 22.0683 BFGS: 7 19:43:07 460.904071 21.9056 BFGS: 8 19:43:12 445.291024 21.7792 BFGS: 9 19:43:15 428.666407 21.8132 BFGS: 10 19:43:20 421.579390 22.1651 BFGS: 11 19:43:22 416.631577 22.4854 BFGS: 12 19:43:27 412.177501 22.8074 BFGS: 13 19:43:31 407.872854 23.1568 BFGS: 14 19:43:35 403.766759 23.5138 BFGS: 15 19:43:40 399.834426 23.8715 BFGS: 16 19:43:44 395.967253 24.2586 BFGS: 17 19:43:47 392.105887 24.6196 BFGS: 18 19:43:49 388.235412 25.0611 BFGS: 19 19:43:52 384.304206 25.5372 BFGS: 20 19:43:53 380.305512 26.0424 BFGS: 21 19:43:55 376.242901 26.5607 BFGS: 22 19:43:59 372.125361 27.0647 BFGS: 23 19:44:06 367.988541 27.4000 BFGS: 24 19:44:11 363.854654 27.6749 BFGS: 25 19:44:15 359.966623 27.9117 BFGS: 26 19:44:18 356.143171 28.1002 BFGS: 27 19:44:23 352.356132 28.2761 BFGS: 28 19:44:26 348.734528 28.2747 BFGS: 29 19:44:28 345.053081 28.3796 BFGS: 30 19:44:29 341.311652 28.4155 BFGS: 31 19:44:33 337.602034 28.3558 BFGS: 32 19:44:37 333.946187 28.1966 BFGS: 33 19:44:40 330.337466 27.9439 BFGS: 34 19:44:42 326.772794 27.6086 BFGS: 35 19:44:46 323.274786 27.2069 BFGS: 36 19:44:50 319.889609 26.7609 BFGS: 37 19:44:55 316.608444 26.2857 BFGS: 38 19:45:02 313.421560 25.7937 BFGS: 39 19:45:06 310.350086 25.2785 BFGS: 40 19:45:08 307.331955 24.7816 BFGS: 41 19:45:14 304.380144 24.2896 BFGS: 42 19:45:17 301.487885 23.8062 BFGS: 43 19:45:21 298.649194 23.3343 BFGS: 44 19:45:26 295.858837 22.8789 BFGS: 45 19:45:31 293.113534 22.4885 BFGS: 46 19:45:33 290.406386 22.1064 BFGS: 47 19:45:35 287.735733 21.7338 BFGS: 48 19:45:37 285.098577 21.3717 BFGS: 49 19:45:40 282.492389 21.0212 BFGS: 50 19:45:43 279.914794 20.6830 BFGS: 51 19:45:47 277.363793 20.3578 BFGS: 52 19:45:48 274.837698 20.0461 BFGS: 53 19:45:51 272.334969 19.7482 BFGS: 54 19:45:55 269.878550 19.4671 BFGS: 55 19:45:59 267.474468 19.2032 BFGS: 56 19:46:01 265.116472 18.9560 BFGS: 57 19:46:03 262.801914 18.7236 BFGS: 58 19:46:08 260.526111 18.5056 BFGS: 59 19:46:11 258.285386 18.3009 BFGS: 60 19:46:16 256.076431 18.1085 BFGS: 61 19:46:19 253.896277 17.9276 BFGS: 62 19:46:23 251.742264 17.7572 BFGS: 63 19:46:25 249.612013 17.5964 BFGS: 64 19:46:28 247.503404 17.4445 BFGS: 65 19:46:31 245.414552 17.3006 BFGS: 66 19:46:33 243.343785 17.1640 BFGS: 67 19:46:34 241.289628 17.0341 BFGS: 68 19:46:35 239.269210 16.9072 BFGS: 69 19:46:37 237.248684 16.7892 BFGS: 70 19:46:40 235.241280 16.6761 BFGS: 71 19:46:42 233.246130 16.5674 BFGS: 72 19:46:43 231.262487 16.4627 BFGS: 73 19:46:46 229.289712 16.3616 BFGS: 74 19:46:49 227.327263 16.2639 BFGS: 75 19:46:51 225.374679 16.1692 BFGS: 76 19:46:54 223.431576 16.0772 BFGS: 77 19:46:57 221.458702 15.9983 BFGS: 78 19:46:59 219.533343 15.9106 BFGS: 79 19:46:59 217.616539 15.8253 BFGS: 80 19:47:00 215.708151 15.7421 BFGS: 81 19:47:01 213.808060 15.6608 BFGS: 82 19:47:03 211.916158 15.5813 BFGS: 83 19:47:06 210.032351 15.5035 BFGS: 84 19:47:10 208.156550 15.4382 BFGS: 85 19:47:13 206.288670 15.3962 BFGS: 86 19:47:17 204.428625 15.3570 BFGS: 87 19:47:20 202.576320 15.3208 BFGS: 88 19:47:22 200.718283 15.2784 BFGS: 89 19:47:24 198.877875 15.2484 BFGS: 90 19:47:27 197.044906 15.2216 BFGS: 91 19:47:29 195.219208 15.1980 BFGS: 92 19:47:29 193.400567 15.1778 BFGS: 93 19:47:30 191.588712 15.1610 BFGS: 94 19:47:31 189.783301 15.1479 BFGS: 95 19:47:33 187.983904 15.1385 BFGS: 96 19:47:38 186.189973 15.1329 BFGS: 97 19:47:39 184.400782 15.1312 BFGS: 98 19:47:41 182.615147 15.1319 BFGS: 99 19:47:45 180.832020 15.1399 BFGS: 100 19:47:48 179.053694 15.1554 BFGS: 101 19:47:52 177.279518 15.1804 BFGS: 102 19:47:55 175.508191 15.2165 BFGS: 103 19:47:57 173.737638 15.2662 BFGS: 104 19:48:00 171.964727 15.3323 BFGS: 105 19:48:02 170.184795 15.4183 BFGS: 106 19:48:04 168.390862 15.5284 BFGS: 107 19:48:05 166.572827 15.6677 BFGS: 108 19:48:06 164.715834 15.8415 BFGS: 109 19:48:09 162.799814 16.0534 BFGS: 110 19:48:12 160.800824 16.3054 BFGS: 111 19:48:13 158.696431 16.5932 BFGS: 112 19:48:15 156.453904 17.0122 BFGS: 113 19:48:20 154.088464 18.2614 BFGS: 114 19:48:23 146.770851 170.9514 BFGS: 115 19:48:27 140.012117 300.7487 BFGS: 116 19:48:30 127.942367 452.8675 BFGS: 117 19:48:31 116.695291 101.4463 BFGS: 118 19:48:35 114.964388 90.3560 BFGS: 119 19:48:39 113.300620 85.5427 BFGS: 120 19:48:41 111.662989 83.3802 BFGS: 121 19:48:43 110.038759 82.5001 BFGS: 122 19:48:45 108.422432 82.2449 BFGS: 123 19:48:46 106.811397 82.2896 BFGS: 124 19:48:48 105.204384 82.4758 BFGS: 125 19:48:49 103.600762 82.7273 BFGS: 126 19:48:51 102.000271 83.0073 BFGS: 127 19:48:54 100.402628 83.2985 BFGS: 128 19:48:58 98.807786 83.5923 BFGS: 129 19:49:02 97.215687 83.8847 BFGS: 130 19:49:04 95.626290 84.1737 BFGS: 131 19:49:06 94.039570 84.4581 BFGS: 132 19:49:07 92.455505 84.7375 BFGS: 133 19:49:09 90.874079 85.0116 BFGS: 134 19:49:12 89.295282 85.2804 BFGS: 135 19:49:13 87.719104 85.5437 BFGS: 136 19:49:16 86.145540 85.8014 BFGS: 137 19:49:18 84.574590 86.0537 BFGS: 138 19:49:20 83.006253 86.3004 BFGS: 139 19:49:22 81.440539 86.5416 BFGS: 140 19:49:24 79.877462 86.7772 BFGS: 141 19:49:26 78.317052 87.0073 BFGS: 142 19:49:29 76.759371 87.2316 BFGS: 143 19:49:32 75.204734 87.4498 BFGS: 144 19:49:35 73.654075 87.6565 BFGS: 145 19:49:37 72.105919 87.8615 BFGS: 146 19:49:40 70.560252 88.0631 BFGS: 147 19:49:42 69.017070 88.2606 BFGS: 148 19:49:45 67.476376 88.4535 BFGS: 149 19:49:47 65.938172 88.6416 BFGS: 150 19:49:48 64.402466 88.8248 BFGS: 151 19:49:50 62.869266 89.0030 BFGS: 152 19:49:51 61.338582 89.1763 BFGS: 153 19:49:53 59.810426 89.3447 BFGS: 154 19:49:55 58.284810 89.5081 BFGS: 155 19:49:58 56.761750 89.6665 BFGS: 156 19:50:00 55.241260 89.8201 BFGS: 157 19:50:03 53.723357 89.9688 BFGS: 158 19:50:05 52.208060 90.1127 BFGS: 159 19:50:08 50.695429 90.2617 BFGS: 160 19:50:10 49.184895 90.3960 BFGS: 161 19:50:12 47.677067 90.5245 BFGS: 162 19:50:13 46.171973 90.6475 BFGS: 163 19:50:13 44.669638 90.7654 BFGS: 164 19:50:15 43.170091 90.8783 BFGS: 165 19:50:16 41.673359 90.9862 BFGS: 166 19:50:18 40.179472 91.0893 BFGS: 167 19:50:19 38.688461 91.1876 BFGS: 168 19:50:20 37.200359 91.2809 BFGS: 169 19:50:21 35.715201 91.3694 BFGS: 170 19:50:22 34.233023 91.4529 BFGS: 171 19:50:24 32.753865 91.5314 BFGS: 172 19:50:26 31.277766 91.6050 BFGS: 173 19:50:28 29.804768 91.6735 BFGS: 174 19:50:30 28.334916 91.7369 BFGS: 175 19:50:31 26.868255 91.7952 BFGS: 176 19:50:33 25.404787 91.8483 BFGS: 177 19:50:34 23.944652 91.8960 BFGS: 178 19:50:36 22.487857 91.9385 BFGS: 179 19:50:37 21.034456 91.9756 BFGS: 180 19:50:39 19.584504 92.0073 BFGS: 181 19:50:42 18.138057 92.0336 BFGS: 182 19:50:44 16.695173 92.0542 BFGS: 183 19:50:46 15.420146 92.0137 BFGS: 184 19:50:50 13.993448 91.9093 BFGS: 185 19:50:54 12.571177 91.8386 BFGS: 186 19:50:55 11.153202 91.7880 BFGS: 187 19:50:58 9.750562 92.0220 BFGS: 188 19:51:00 8.337615 92.1271 BFGS: 189 19:51:03 6.928339 92.1795 BFGS: 190 19:51:05 5.523030 92.1948 BFGS: 191 19:51:05 4.121907 92.1835 BFGS: 192 19:51:08 2.725139 92.1522 BFGS: 193 19:51:09 1.332857 92.1056 BFGS: 194 19:51:10 -0.054829 92.0467 BFGS: 195 19:51:11 -1.437825 91.9775 BFGS: 196 19:51:14 -2.816047 91.8993 BFGS: 197 19:51:18 -4.189421 91.8131 BFGS: 198 19:51:21 -5.557875 91.7195 BFGS: 199 19:51:22 -6.921342 91.6187 BFGS: 200 19:51:23 -8.276341 91.4428 BFGS: 201 19:51:25 -9.588449 91.5451 BFGS: 202 19:51:26 -10.920062 91.5669 BFGS: 203 19:51:28 -12.247709 91.5392 BFGS: 204 19:51:28 -13.571105 91.4740 BFGS: 205 19:51:30 -14.890025 91.3798 BFGS: 206 19:51:31 -16.204289 91.2625 BFGS: 207 19:51:33 -17.513745 91.1264 BFGS: 208 19:51:33 -18.818266 90.9747 BFGS: 209 19:51:36 -20.117269 90.8112 BFGS: 210 19:51:38 -21.403352 90.6273 BFGS: 211 19:51:39 -22.684351 90.4337 BFGS: 212 19:51:40 -23.960200 90.2310 BFGS: 213 19:51:41 -25.230837 90.0195 BFGS: 214 19:51:42 -26.496206 89.7993 BFGS: 215 19:51:43 -27.756253 89.5706 BFGS: 216 19:51:45 -29.010931 89.3331 BFGS: 217 19:51:47 -30.260192 89.0868 BFGS: 218 19:51:48 -31.503995 88.8313 BFGS: 219 19:51:51 -32.742299 88.5664 BFGS: 220 19:51:53 -33.975067 88.2916 BFGS: 221 19:51:56 -35.202264 88.0064 BFGS: 222 19:51:59 -36.423857 87.7104 BFGS: 223 19:52:02 -37.639818 87.4028 BFGS: 224 19:52:04 -38.850118 87.0832 BFGS: 225 19:52:06 -40.054734 86.7508 BFGS: 226 19:52:09 -41.253642 86.4047 BFGS: 227 19:52:10 -42.446822 86.0441 BFGS: 228 19:52:10 -43.634258 85.6681 BFGS: 229 19:52:14 -44.815936 85.2755 BFGS: 230 19:52:16 -45.991844 84.8653 BFGS: 231 19:52:17 -47.161974 84.4362 BFGS: 232 19:52:20 -48.326321 83.9868 BFGS: 233 19:52:22 -49.484886 83.5157 BFGS: 234 19:52:23 -50.637672 83.0213 BFGS: 235 19:52:24 -51.784689 82.5018 BFGS: 236 19:52:28 -52.925953 81.9554 BFGS: 237 19:52:30 -54.061487 81.3801 BFGS: 238 19:52:32 -55.191326 80.7738 BFGS: 239 19:52:35 -56.315512 80.1341 BFGS: 240 19:52:37 -57.434104 79.4588 BFGS: 241 19:52:39 -58.547169 78.7451 BFGS: 242 19:52:41 -59.652522 77.9834 BFGS: 243 19:52:41 -60.755982 77.1928 BFGS: 244 19:52:42 -61.854119 76.3579 BFGS: 245 19:52:43 -62.947162 75.4757 BFGS: 246 19:52:45 -64.035391 74.5437 BFGS: 247 19:52:46 -65.119164 73.5598 BFGS: 248 19:52:48 -66.198934 72.5230 BFGS: 249 19:52:50 -67.275294 71.4331 BFGS: 250 19:52:53 -68.349064 70.2919 BFGS: 251 19:52:54 -69.421721 69.1051 BFGS: 252 19:52:57 -70.492806 67.8742 BFGS: 253 19:52:58 -71.562073 66.6002 BFGS: 254 19:53:00 -72.629347 65.2828 BFGS: 255 19:53:02 -73.694498 63.9213 BFGS: 256 19:53:05 -74.757432 62.5144 BFGS: 257 19:53:08 -75.818092 61.0600 BFGS: 258 19:53:10 -76.876458 59.5557 BFGS: 259 19:53:13 -77.932552 57.9985 BFGS: 260 19:53:13 -78.986442 56.3849 BFGS: 261 19:53:15 -80.038252 54.7115 BFGS: 262 19:53:16 -81.088167 52.9744 BFGS: 263 19:53:18 -82.136445 51.1700 BFGS: 264 19:53:19 -83.183431 49.2947 BFGS: 265 19:53:22 -84.229566 47.3459 BFGS: 266 19:53:25 -85.275411 45.3219 BFGS: 267 19:53:26 -86.321652 43.2226 BFGS: 268 19:53:27 -87.369129 41.0505 BFGS: 269 19:53:29 -88.418841 38.8115 BFGS: 270 19:53:31 -89.471962 36.5157 BFGS: 271 19:53:33 -90.529837 34.1789 BFGS: 272 19:53:35 -91.593969 31.8233 BFGS: 273 19:53:37 -92.640527 29.4833 BFGS: 274 19:53:39 -93.721973 27.1906 BFGS: 275 19:53:41 -94.814620 24.9846 BFGS: 276 19:53:44 -95.920031 22.9083 BFGS: 277 19:53:46 -97.039578 21.0024 BFGS: 278 19:53:48 -98.174387 19.3016 BFGS: 279 19:53:49 -99.325335 17.8300 BFGS: 280 19:53:50 -100.493100 16.5993 BFGS: 281 19:53:51 -101.678258 15.7429 BFGS: 282 19:53:52 -102.881381 15.8972 BFGS: 283 19:53:54 -104.103121 16.0751 BFGS: 284 19:53:56 -105.344240 16.2758 BFGS: 285 19:53:58 -106.605585 16.4969 BFGS: 286 19:54:00 -107.887909 16.7350 BFGS: 287 19:54:02 -109.192161 16.9849 BFGS: 288 19:54:05 -110.518606 17.2399 BFGS: 289 19:54:06 -111.867052 17.4909 BFGS: 290 19:54:08 -113.236594 17.7289 BFGS: 291 19:54:10 -114.625008 17.9365 BFGS: 292 19:54:11 -116.028889 18.1007 BFGS: 293 19:54:12 -117.443232 18.2057 BFGS: 294 19:54:16 -118.861366 18.2362 BFGS: 295 19:54:18 -120.274881 18.1790 BFGS: 296 19:54:19 -121.675822 18.0242 BFGS: 297 19:54:22 -123.056333 17.7667 BFGS: 298 19:54:23 -124.408445 17.4067 BFGS: 299 19:54:24 -125.724586 16.9503 BFGS: 300 19:54:24 -126.998060 16.4085 BFGS: 301 19:54:25 -128.223459 15.7964 BFGS: 302 19:54:26 -129.396921 15.1320 BFGS: 303 19:54:28 -130.516225 14.4340 BFGS: 304 19:54:29 -131.580731 13.7203 BFGS: 305 19:54:30 -132.591195 13.0072 BFGS: 306 19:54:32 -133.549496 12.3083 BFGS: 307 19:54:33 -134.458352 11.6342 BFGS: 308 19:54:34 -135.321028 10.9926 BFGS: 309 19:54:35 -136.141094 10.3886 BFGS: 310 19:54:37 -136.922222 9.8249 BFGS: 311 19:54:38 -137.668042 9.3026 BFGS: 312 19:54:40 -138.382033 8.8213 BFGS: 313 19:54:42 -139.067464 8.3798 BFGS: 314 19:54:45 -139.727355 7.9762 BFGS: 315 19:54:48 -140.364463 7.6082 BFGS: 316 19:54:50 -140.981286 7.2733 BFGS: 317 19:54:51 -141.580072 6.9689 BFGS: 318 19:54:53 -142.162837 6.6925 BFGS: 319 19:54:55 -142.731391 6.9813 BFGS: 320 19:54:56 -143.287356 7.3884 BFGS: 321 19:54:58 -143.832193 7.7578 BFGS: 322 19:55:01 -144.367225 8.0936 BFGS: 323 19:55:02 -144.893664 8.3998 BFGS: 324 19:55:04 -145.412628 8.6798 BFGS: 325 19:55:05 -145.925165 8.9372 BFGS: 326 19:55:06 -146.432262 9.1748 BFGS: 327 19:55:07 -146.934842 9.3948 BFGS: 328 19:55:08 -147.433743 9.5980 BFGS: 329 19:55:09 -147.929628 9.7831 BFGS: 330 19:55:11 -148.422835 9.9451 BFGS: 331 19:55:13 -148.913095 10.0737 BFGS: 332 19:55:14 -149.399199 10.1527 BFGS: 333 19:55:15 -149.878883 10.1648 BFGS: 334 19:55:16 -150.349511 10.1021 BFGS: 335 19:55:19 -150.809559 9.9775 BFGS: 336 19:55:20 -151.259452 9.8192 BFGS: 337 19:55:22 -151.700782 9.6544 BFGS: 338 19:55:24 -152.135064 9.4995 BFGS: 339 19:55:25 -152.563185 9.3605 BFGS: 340 19:55:26 -152.985466 9.2370 BFGS: 341 19:55:27 -153.401894 9.1262 BFGS: 342 19:55:28 -153.812330 9.0248 BFGS: 343 19:55:29 -154.216623 8.9295 BFGS: 344 19:55:31 -154.614667 8.8380 BFGS: 345 19:55:32 -155.006411 8.7486 BFGS: 346 19:55:33 -155.391858 8.6601 BFGS: 347 19:55:34 -155.770695 8.5605 BFGS: 348 19:55:36 -156.142729 8.4802 BFGS: 349 19:55:37 -156.508761 8.3975 BFGS: 350 19:55:38 -156.868932 8.3128 BFGS: 351 19:55:41 -157.223375 8.2264 BFGS: 352 19:55:42 -157.572215 8.1384 BFGS: 353 19:55:44 -157.915576 8.0492 BFGS: 354 19:55:45 -158.253576 7.9587 BFGS: 355 19:55:47 -158.586336 7.8670 BFGS: 356 19:55:47 -158.913977 7.7741 BFGS: 357 19:55:48 -159.236622 7.6801 BFGS: 358 19:55:50 -159.554396 7.5848 BFGS: 359 19:55:50 -159.867431 7.4881 BFGS: 360 19:55:51 -160.175861 7.3900 BFGS: 361 19:55:54 -160.479830 7.2902 BFGS: 362 19:55:55 -160.779104 7.1373 BFGS: 363 19:55:57 -161.073656 7.0298 BFGS: 364 19:55:58 -161.364213 6.9210 BFGS: 365 19:55:59 -161.650971 6.8097 BFGS: 366 19:56:02 -161.934135 6.6953 BFGS: 367 19:56:04 -162.213927 6.5771 BFGS: 368 19:56:05 -162.490588 6.4543 BFGS: 369 19:56:06 -162.764386 6.3262 BFGS: 370 19:56:08 -163.035618 6.1918 BFGS: 371 19:56:11 -163.304612 6.0501 BFGS: 372 19:56:12 -163.571729 5.9013 BFGS: 373 19:56:13 -163.837359 5.7430 BFGS: 374 19:56:16 -164.101958 5.5736 BFGS: 375 19:56:17 -164.366037 5.3916 BFGS: 376 19:56:19 -164.630862 5.1953 BFGS: 377 19:56:21 -164.895715 4.9828 BFGS: 378 19:56:22 -165.162167 4.7518 BFGS: 379 19:56:24 -165.431160 4.4995 BFGS: 380 19:56:25 -165.703769 4.2233 BFGS: 381 19:56:27 -165.981232 3.9200 BFGS: 382 19:56:28 -166.264986 3.5865 BFGS: 383 19:56:30 -166.556707 3.4462 BFGS: 384 19:56:31 -166.858361 3.5551 BFGS: 385 19:56:33 -167.172251 3.6812 BFGS: 386 19:56:35 -167.501041 3.8257 BFGS: 387 19:56:38 -167.847751 3.9889 BFGS: 388 19:56:39 -168.215644 4.1694 BFGS: 389 19:56:40 -168.607930 4.3662 BFGS: 390 19:56:41 -169.316276 4.6604 BFGS: 391 19:56:43 -169.763664 5.0147 BFGS: 392 19:56:46 -170.237335 5.3207 BFGS: 393 19:56:46 -170.730256 5.5414 BFGS: 394 19:56:48 -171.230689 5.6443 BFGS: 395 19:56:50 -171.724587 5.6140 BFGS: 396 19:56:53 -172.201311 5.4554 BFGS: 397 19:56:55 -172.652162 5.1894 BFGS: 398 19:56:56 -173.071711 4.8484 BFGS: 399 19:56:57 -173.458249 4.4686 BFGS: 400 19:57:01 -173.813330 4.0835 BFGS: 401 19:57:02 -174.140836 3.7189 BFGS: 402 19:57:03 -174.445698 3.4108 BFGS: 403 19:57:05 -174.732521 3.2168 BFGS: 404 19:57:05 -175.006118 3.6483 BFGS: 405 19:57:07 -175.270302 4.0246 BFGS: 406 19:57:08 -175.528093 4.3394 BFGS: 407 19:57:10 -175.781797 4.6002 BFGS: 408 19:57:11 -176.033133 4.8152 BFGS: 409 19:57:12 -176.283377 4.9933 BFGS: 410 19:57:13 -176.533494 5.1434 BFGS: 411 19:57:15 -176.784248 5.2748 BFGS: 412 19:57:18 -177.036485 5.3968 BFGS: 413 19:57:20 -177.291262 5.5186 BFGS: 414 19:57:22 -177.549634 5.6484 BFGS: 415 19:57:24 -177.812660 5.7915 BFGS: 416 19:57:26 -178.081286 5.9500 BFGS: 417 19:57:28 -178.356280 6.1214 BFGS: 418 19:57:30 -178.637995 6.2966 BFGS: 419 19:57:31 -178.926142 6.4613 BFGS: 420 19:57:32 -179.219631 6.5985 BFGS: 421 19:57:34 -179.517958 6.6919 BFGS: 422 19:57:35 -179.815692 6.7301 BFGS: 423 19:57:36 -180.108405 6.7081 BFGS: 424 19:57:38 -180.400542 6.6294 BFGS: 425 19:57:41 -180.687398 6.5006 BFGS: 426 19:57:43 -180.967781 6.3313 BFGS: 427 19:57:44 -181.240894 6.1312 BFGS: 428 19:57:45 -181.506134 5.9092 BFGS: 429 19:57:45 -181.763460 5.6746 BFGS: 430 19:57:46 -182.013366 5.4372 BFGS: 431 19:57:47 -182.256250 5.2078 BFGS: 432 19:57:49 -182.492680 4.9962 BFGS: 433 19:57:50 -182.723279 4.8084 BFGS: 434 19:57:51 -182.948594 4.7709 BFGS: 435 19:57:52 -183.169019 4.7605 BFGS: 436 19:57:53 -183.384780 4.7382 BFGS: 437 19:57:55 -183.595982 4.7074 BFGS: 438 19:57:56 -183.802659 4.6700 BFGS: 439 19:57:57 -184.004818 4.6271 BFGS: 440 19:57:58 -184.202461 4.5788 BFGS: 441 19:57:59 -184.395592 4.5255 BFGS: 442 19:58:00 -184.584221 4.4670 BFGS: 443 19:58:01 -184.768362 4.4034 BFGS: 444 19:58:01 -184.948034 4.3348 BFGS: 445 19:58:02 -185.123259 4.2614 BFGS: 446 19:58:04 -185.294060 4.1834 BFGS: 447 19:58:05 -185.460464 4.1010 BFGS: 448 19:58:06 -185.622498 4.0144 BFGS: 449 19:58:06 -185.780193 3.9240 BFGS: 450 19:58:07 -185.933583 3.8299 BFGS: 451 19:58:08 -186.082702 3.7326 BFGS: 452 19:58:10 -186.227592 3.6322 BFGS: 453 19:58:10 -186.368293 3.5290 BFGS: 454 19:58:12 -186.504845 3.4233 BFGS: 455 19:58:13 -186.633813 3.3133 BFGS: 456 19:58:15 -186.761332 3.2021 BFGS: 457 19:58:17 -186.884887 3.0892 BFGS: 458 19:58:18 -187.004542 2.9751 BFGS: 459 19:58:19 -187.120334 2.8599 BFGS: 460 19:58:20 -187.227050 2.7439 BFGS: 461 19:58:21 -187.335481 2.6275 BFGS: 462 19:58:21 -187.440379 2.5108 BFGS: 463 19:58:22 -187.541838 2.3943 BFGS: 464 19:58:26 -187.639959 2.2781 BFGS: 465 19:58:27 -187.734846 2.1625 BFGS: 466 19:58:27 -187.826604 2.0478 BFGS: 467 19:58:28 -187.915342 1.9340 BFGS: 468 19:58:30 -188.001170 1.8600 BFGS: 469 19:58:32 -188.084199 1.8182 BFGS: 470 19:58:34 -188.164540 1.7782 BFGS: 471 19:58:38 -188.242374 1.7397 BFGS: 472 19:58:39 -188.318391 1.7027 BFGS: 473 19:58:40 -188.392037 1.6672 BFGS: 474 19:58:42 -188.463420 1.6333 BFGS: 475 19:58:43 -188.532649 1.6008 BFGS: 476 19:58:45 -188.599831 1.5699 BFGS: 477 19:58:46 -188.665068 1.5403 BFGS: 478 19:58:47 -188.728463 1.5121 BFGS: 479 19:58:48 -188.790113 1.4852 BFGS: 480 19:58:50 -188.850113 1.4597 BFGS: 481 19:58:51 -188.908555 1.4354 BFGS: 482 19:58:53 -188.965525 1.4123 BFGS: 483 19:58:55 -189.021110 1.3904 BFGS: 484 19:58:57 -189.075387 1.3696 BFGS: 485 19:58:58 -189.128436 1.3500 BFGS: 486 19:58:59 -189.180327 1.3314 BFGS: 487 19:59:00 -189.231130 1.3139 BFGS: 488 19:59:01 -189.280911 1.2973 BFGS: 489 19:59:02 -189.329731 1.2817 BFGS: 490 19:59:03 -189.377647 1.2671 BFGS: 491 19:59:05 -189.424715 1.2533 BFGS: 492 19:59:06 -189.472644 1.1612 BFGS: 493 19:59:07 -189.521204 1.1507 BFGS: 494 19:59:09 -189.569010 1.1411 BFGS: 495 19:59:11 -189.616103 1.1322 BFGS: 496 19:59:12 -189.662998 1.1239 BFGS: 497 19:59:13 -189.711315 1.1163 BFGS: 498 19:59:14 -189.758986 1.1094 BFGS: 499 19:59:15 -189.806043 1.1032 BFGS: 500 19:59:16 -189.852518 1.0975 BFGS: 501 19:59:17 -189.898438 1.0925 BFGS: 502 19:59:18 -189.943831 1.0881 BFGS: 503 19:59:20 -189.988722 1.0842 BFGS: 504 19:59:22 -190.033133 1.0808 BFGS: 505 19:59:25 -190.077089 1.0780 BFGS: 506 19:59:26 -190.120608 1.0757 BFGS: 507 19:59:28 -190.163711 1.0739 BFGS: 508 19:59:30 -190.206415 1.0768 BFGS: 509 19:59:31 -190.248738 1.0842 BFGS: 510 19:59:33 -190.290696 1.0912 BFGS: 511 19:59:34 -190.332303 1.0977 BFGS: 512 19:59:35 -190.373575 1.1039 BFGS: 513 19:59:36 -190.414525 1.1097 BFGS: 514 19:59:38 -190.455164 1.1151 BFGS: 515 19:59:39 -190.495506 1.1202 BFGS: 516 19:59:40 -190.535562 1.1249 BFGS: 517 19:59:41 -190.575342 1.1292 BFGS: 518 19:59:42 -190.614857 1.1333 BFGS: 519 19:59:43 -190.654116 1.1370 BFGS: 520 19:59:45 -190.693129 1.1405 BFGS: 521 19:59:46 -190.731904 1.1436 BFGS: 522 19:59:46 -190.770451 1.1465 BFGS: 523 19:59:48 -190.808776 1.1491 BFGS: 524 19:59:50 -190.846889 1.1515 BFGS: 525 19:59:51 -190.884797 1.1536 BFGS: 526 19:59:54 -190.922507 1.1555 BFGS: 527 19:59:56 -190.960025 1.1572 BFGS: 528 19:59:59 -190.997360 1.1587 BFGS: 529 20:00:00 -191.034517 1.1599 BFGS: 530 20:00:01 -191.071502 1.1610 BFGS: 531 20:00:02 -191.108323 1.1618 BFGS: 532 20:00:05 -191.144985 1.1625 BFGS: 533 20:00:08 -191.181493 1.1630 BFGS: 534 20:00:08 -191.217855 1.1634 BFGS: 535 20:00:09 -191.254074 1.1635 BFGS: 536 20:00:10 -191.290158 1.1696 BFGS: 537 20:00:11 -191.326111 1.1765 BFGS: 538 20:00:12 -191.361938 1.1835 BFGS: 539 20:00:13 -191.397645 1.1908 BFGS: 540 20:00:16 -191.433237 1.1982 BFGS: 541 20:00:17 -191.468718 1.2057 BFGS: 542 20:00:18 -191.504093 1.2134 BFGS: 543 20:00:19 -191.539367 1.2213 BFGS: 544 20:00:22 -191.574546 1.2293 BFGS: 545 20:00:23 -191.609632 1.2374 BFGS: 546 20:00:23 -191.644632 1.2456 BFGS: 547 20:00:23 -191.679548 1.2540 BFGS: 548 20:00:23 -191.714386 1.2625 BFGS: 549 20:00:23 -191.749149 1.2711 BFGS: 550 20:00:23 -191.783842 1.2799 BFGS: 551 20:00:24 -191.818469 1.2887 BFGS: 552 20:00:24 -191.853034 1.2976 BFGS: 553 20:00:25 -191.951526 1.2386 BFGS: 554 20:00:26 -191.984667 1.2492 BFGS: 555 20:00:27 -192.017769 1.2598 BFGS: 556 20:00:27 -192.050835 1.2706 BFGS: 557 20:00:29 -192.083867 1.2813 BFGS: 558 20:00:30 -192.116867 1.2922 BFGS: 559 20:00:30 -192.149839 1.3031 BFGS: 560 20:00:32 -192.182785 1.3141 BFGS: 561 20:00:33 -192.215708 1.3251 BFGS: 562 20:00:34 -192.248610 1.3362 BFGS: 563 20:00:35 -192.281495 1.3474 BFGS: 564 20:00:36 -192.314365 1.3586 BFGS: 565 20:00:36 -192.347222 1.3699 BFGS: 566 20:00:37 -192.380069 1.3812 BFGS: 567 20:00:38 -192.412909 1.3926 BFGS: 568 20:00:40 -192.445744 1.4040 BFGS: 569 20:00:41 -192.478576 1.4155 BFGS: 570 20:00:43 -192.511407 1.4270 BFGS: 571 20:00:44 -192.544240 1.4385 BFGS: 572 20:00:45 -192.577076 1.4502 BFGS: 573 20:00:46 -192.609916 1.4618 BFGS: 574 20:00:49 -192.642764 1.4735 BFGS: 575 20:00:49 -192.675621 1.4852 BFGS: 576 20:00:51 -192.708488 1.4970 BFGS: 577 20:00:52 -192.741367 1.5087 BFGS: 578 20:00:54 -192.774259 1.5205 BFGS: 579 20:00:55 -192.807166 1.5324 BFGS: 580 20:00:56 -192.840089 1.5442 BFGS: 581 20:00:58 -192.873030 1.5561 BFGS: 582 20:00:59 -192.905989 1.5680 BFGS: 583 20:01:01 -192.938968 1.5800 BFGS: 584 20:01:02 -192.971968 1.5919 BFGS: 585 20:01:05 -193.004990 1.6039 BFGS: 586 20:01:06 -193.038035 1.6158 BFGS: 587 20:01:08 -193.071103 1.6278 BFGS: 588 20:01:08 -193.104196 1.6398 BFGS: 589 20:01:09 -193.137315 1.6517 BFGS: 590 20:01:10 -193.170459 1.6637 BFGS: 591 20:01:11 -193.203631 1.6757 BFGS: 592 20:01:12 -193.236829 1.6877 BFGS: 593 20:01:13 -193.270055 1.6996 BFGS: 594 20:01:13 -193.303310 1.7116 BFGS: 595 20:01:14 -193.336593 1.7235 BFGS: 596 20:01:15 -193.369906 1.7355 BFGS: 597 20:01:17 -193.403248 1.7474 BFGS: 598 20:01:19 -193.436619 1.7593 BFGS: 599 20:01:20 -193.470020 1.7712 BFGS: 600 20:01:21 -193.503450 1.7830 BFGS: 601 20:01:22 -193.536911 1.7949 BFGS: 602 20:01:23 -193.570400 1.8067 BFGS: 603 20:01:25 -193.603920 1.8185 BFGS: 604 20:01:26 -193.637467 1.8302 BFGS: 605 20:01:27 -193.671044 1.8419 BFGS: 606 20:01:29 -193.704648 1.8536 BFGS: 607 20:01:29 -193.738280 1.8653 BFGS: 608 20:01:30 -193.771939 1.8769 BFGS: 609 20:01:31 -193.805622 1.8885 BFGS: 610 20:01:32 -193.839331 1.9000 BFGS: 611 20:01:32 -193.873063 1.9116 BFGS: 612 20:01:33 -193.906817 1.9230 BFGS: 613 20:01:34 -193.940592 1.9345 BFGS: 614 20:01:35 -193.974386 1.9459 BFGS: 615 20:01:36 -194.008197 1.9574 BFGS: 616 20:01:37 -194.042024 1.9688 BFGS: 617 20:01:38 -194.075866 1.9802 BFGS: 618 20:01:39 -194.109720 1.9916 BFGS: 619 20:01:41 -194.143585 2.0031 BFGS: 620 20:01:42 -194.177460 2.0146 BFGS: 621 20:01:44 -194.211346 2.0262 BFGS: 622 20:01:44 -194.245248 2.0382 BFGS: 623 20:01:45 -194.279178 2.0505 BFGS: 624 20:01:46 -194.313166 2.0638 BFGS: 625 20:01:47 -194.347268 2.0784 BFGS: 626 20:01:47 -194.381559 2.0949 BFGS: 627 20:01:48 -194.416117 2.1133 BFGS: 628 20:01:50 -194.451011 2.1338 BFGS: 629 20:01:51 -194.486283 2.1562 BFGS: 630 20:01:52 -194.521956 2.1802 BFGS: 631 20:01:54 -194.558034 2.2054 BFGS: 632 20:01:55 -194.594510 2.2317 BFGS: 633 20:01:57 -194.631371 2.2587 BFGS: 634 20:01:58 -194.668602 2.2863 BFGS: 635 20:01:59 -194.706187 2.3144 BFGS: 636 20:01:59 -194.744114 2.3430 BFGS: 637 20:02:00 -194.782373 2.3720 BFGS: 638 20:02:02 -194.820965 2.4016 BFGS: 639 20:02:05 -194.859955 2.4320 BFGS: 640 20:02:07 -194.899221 2.4624 BFGS: 641 20:02:08 -194.938554 2.4928 BFGS: 642 20:02:09 -194.977956 2.5229 BFGS: 643 20:02:10 -195.017364 2.5526 BFGS: 644 20:02:11 -195.056721 2.5816 BFGS: 645 20:02:11 -195.095973 2.6099 BFGS: 646 20:02:12 -195.135069 2.6374 BFGS: 647 20:02:14 -195.173960 2.6642 BFGS: 648 20:02:15 -195.212601 2.6901 BFGS: 649 20:02:16 -195.250945 2.7151 BFGS: 650 20:02:17 -195.288948 2.7395 BFGS: 651 20:02:18 -195.326580 2.7630 BFGS: 652 20:02:20 -195.363793 2.7856 BFGS: 653 20:02:21 -195.400539 2.8072 BFGS: 654 20:02:22 -195.436769 2.8278 BFGS: 655 20:02:24 -195.472424 2.8471 BFGS: 656 20:02:25 -195.507439 2.8647 BFGS: 657 20:02:26 -195.541715 2.8797 BFGS: 658 20:02:26 -195.575044 2.8870 BFGS: 659 20:02:28 -195.606644 2.8889 BFGS: 660 20:02:30 -195.637484 2.9052 BFGS: 661 20:02:30 -195.668071 2.9219 BFGS: 662 20:02:32 -195.700618 3.1263 BFGS: 663 20:02:33 -195.731754 3.1265 BFGS: 664 20:02:34 -195.762544 3.1276 BFGS: 665 20:02:35 -195.792972 3.1296 BFGS: 666 20:02:36 -195.823020 3.1324 BFGS: 667 20:02:37 -195.852666 3.1361 BFGS: 668 20:02:37 -195.881891 3.1405 BFGS: 669 20:02:38 -195.910672 3.1456 BFGS: 670 20:02:39 -195.938987 3.1514 BFGS: 671 20:02:40 -195.966813 3.1578 BFGS: 672 20:02:41 -195.994126 3.1649 BFGS: 673 20:02:42 -196.020905 3.1726 BFGS: 674 20:02:43 -196.047126 3.1808 BFGS: 675 20:02:45 -196.072768 3.1896 BFGS: 676 20:02:46 -196.100874 3.3536 BFGS: 677 20:02:48 -196.133596 3.3565 BFGS: 678 20:02:49 -196.165466 3.3600 BFGS: 679 20:02:49 -196.196458 3.3642 BFGS: 680 20:02:50 -196.226544 3.3691 BFGS: 681 20:02:52 -196.255699 3.3747 BFGS: 682 20:02:53 -196.283898 3.3809 BFGS: 683 20:02:54 -196.311117 3.3878 BFGS: 684 20:02:54 -196.336134 3.3949 BFGS: 685 20:02:55 -196.358991 3.4023 BFGS: 686 20:02:56 -196.379950 3.4098 BFGS: 687 20:02:58 -196.399239 3.4174 BFGS: 688 20:02:59 -196.417052 3.4252 BFGS: 689 20:03:01 -196.433559 3.4331 BFGS: 690 20:03:01 -196.448908 3.4411 BFGS: 691 20:03:03 -196.463228 3.4492 BFGS: 692 20:03:03 -196.476634 3.4574 BFGS: 693 20:03:04 -196.489227 3.4657 BFGS: 694 20:03:04 -196.501098 3.4740 BFGS: 695 20:03:07 -196.512328 3.4824 BFGS: 696 20:03:08 -196.522990 3.4909 BFGS: 697 20:03:10 -196.533151 3.4994 BFGS: 698 20:03:11 -196.542872 3.5080 BFGS: 699 20:03:12 -196.552209 3.5166 BFGS: 700 20:03:13 -196.561216 3.5252 BFGS: 701 20:03:14 -196.569939 3.5339 BFGS: 702 20:03:16 -196.578425 3.5426 BFGS: 703 20:03:18 -196.586717 3.5513 BFGS: 704 20:03:19 -196.594856 3.5600 BFGS: 705 20:03:20 -196.602880 3.5688 BFGS: 706 20:03:21 -196.610826 3.5775 BFGS: 707 20:03:22 -196.618730 3.5862 BFGS: 708 20:03:23 -196.626625 3.5950 BFGS: 709 20:03:24 -196.634544 3.6037 BFGS: 710 20:03:24 -196.642518 3.6125 BFGS: 711 20:03:25 -196.650577 3.6212 BFGS: 712 20:03:26 -196.658750 3.6299 BFGS: 713 20:03:28 -196.667064 3.6385 BFGS: 714 20:03:28 -196.675545 3.6472 BFGS: 715 20:03:29 -196.684219 3.6558 BFGS: 716 20:03:30 -196.693109 3.6643 BFGS: 717 20:03:31 -196.702238 3.6729 BFGS: 718 20:03:32 -196.711628 3.6814 BFGS: 719 20:03:33 -196.721299 3.6898 BFGS: 720 20:03:34 -196.731271 3.6982 BFGS: 721 20:03:34 -196.741562 3.7065 BFGS: 722 20:03:35 -196.752190 3.7148 BFGS: 723 20:03:36 -196.763170 3.7230 BFGS: 724 20:03:37 -196.774518 3.7312 BFGS: 725 20:03:38 -196.786247 3.7393 BFGS: 726 20:03:39 -196.798373 3.7473 BFGS: 727 20:03:40 -196.810905 3.7553 BFGS: 728 20:03:41 -196.823858 3.7632 BFGS: 729 20:03:43 -196.837240 3.7710 BFGS: 730 20:03:44 -196.851062 3.7787 BFGS: 731 20:03:45 -196.865333 3.7864 BFGS: 732 20:03:46 -196.880062 3.7940 BFGS: 733 20:03:48 -196.895256 3.8015 BFGS: 734 20:03:51 -196.910922 3.8090 BFGS: 735 20:03:54 -196.927067 3.8163 BFGS: 736 20:03:57 -196.943697 3.8236 BFGS: 737 20:03:58 -196.960816 3.8309 BFGS: 738 20:03:59 -196.978430 3.8380 BFGS: 739 20:03:59 -196.996543 3.8450 BFGS: 740 20:04:00 -197.015159 3.8520 BFGS: 741 20:04:02 -197.034281 3.8589 BFGS: 742 20:04:03 -197.053912 3.8657 BFGS: 743 20:04:03 -197.074055 3.8725 BFGS: 744 20:04:04 -197.094711 3.8791 BFGS: 745 20:04:06 -197.115883 3.8857 BFGS: 746 20:04:07 -197.137572 3.8922 BFGS: 747 20:04:08 -197.159780 3.8986 BFGS: 748 20:04:09 -197.182506 3.9049 BFGS: 749 20:04:11 -197.205752 3.9111 BFGS: 750 20:04:12 -197.229518 3.9173 BFGS: 751 20:04:13 -197.253804 3.9234 BFGS: 752 20:04:14 -197.278610 3.9294 BFGS: 753 20:04:15 -197.303935 3.9353 BFGS: 754 20:04:16 -197.329779 3.9412 BFGS: 755 20:04:17 -197.356142 3.9469 BFGS: 756 20:04:18 -197.383021 3.9526 BFGS: 757 20:04:19 -197.410417 3.9582 BFGS: 758 20:04:20 -197.438326 3.9637 BFGS: 759 20:04:20 -197.466749 3.9691 BFGS: 760 20:04:21 -197.495683 3.9745 BFGS: 761 20:04:22 -197.525127 3.9797 BFGS: 762 20:04:23 -197.555078 3.9849 BFGS: 763 20:04:24 -197.585535 3.9900 BFGS: 764 20:04:26 -197.616494 3.9950 BFGS: 765 20:04:27 -197.647955 4.0000 BFGS: 766 20:04:28 -197.679914 4.0048 BFGS: 767 20:04:29 -197.712369 4.0096 BFGS: 768 20:04:31 -197.745316 4.0142 BFGS: 769 20:04:32 -197.778755 4.0188 BFGS: 770 20:04:32 -197.812680 4.0233 BFGS: 771 20:04:34 -197.847090 4.0278 BFGS: 772 20:04:35 -197.881982 4.0321 BFGS: 773 20:04:35 -197.917351 4.0363 BFGS: 774 20:04:36 -197.953195 4.0405 BFGS: 775 20:04:37 -197.989511 4.0446 BFGS: 776 20:04:38 -198.026295 4.0485 BFGS: 777 20:04:38 -198.063543 4.0524 BFGS: 778 20:04:39 -198.101252 4.0562 BFGS: 779 20:04:40 -198.139418 4.0599 BFGS: 780 20:04:40 -198.178037 4.0635 BFGS: 781 20:04:41 -198.217106 4.0671 BFGS: 782 20:04:42 -198.256621 4.0705 BFGS: 783 20:04:43 -198.296577 4.0738 BFGS: 784 20:04:43 -198.336970 4.0770 BFGS: 785 20:04:44 -198.377797 4.0802 BFGS: 786 20:04:45 -198.419053 4.0832 BFGS: 787 20:04:46 -198.460734 4.0861 BFGS: 788 20:04:47 -198.502835 4.0889 BFGS: 789 20:04:48 -198.545352 4.0916 BFGS: 790 20:04:50 -198.588280 4.0943 BFGS: 791 20:04:51 -198.631614 4.0968 BFGS: 792 20:04:52 -198.675350 4.0992 BFGS: 793 20:04:53 -198.719483 4.1015 BFGS: 794 20:04:54 -198.764007 4.1036 BFGS: 795 20:04:55 -198.808919 4.1057 BFGS: 796 20:04:56 -198.854212 4.1076 BFGS: 797 20:04:57 -198.899881 4.1095 BFGS: 798 20:04:58 -198.945921 4.1112 BFGS: 799 20:04:59 -198.992326 4.1128 BFGS: 800 20:05:00 -199.039091 4.1142 BFGS: 801 20:05:01 -199.086211 4.1156 BFGS: 802 20:05:02 -199.133678 4.1168 BFGS: 803 20:05:03 -199.181488 4.1179 BFGS: 804 20:05:04 -199.229633 4.1189 BFGS: 805 20:05:04 -199.278109 4.1197 BFGS: 806 20:05:05 -199.326908 4.1204 BFGS: 807 20:05:06 -199.376025 4.1209 BFGS: 808 20:05:07 -199.425451 4.1213 BFGS: 809 20:05:08 -199.475182 4.1216 BFGS: 810 20:05:08 -199.525210 4.1218 BFGS: 811 20:05:09 -199.575527 4.1217 BFGS: 812 20:05:10 -199.626127 4.1216 BFGS: 813 20:05:11 -199.677003 4.1213 BFGS: 814 20:05:11 -199.728146 4.1208 BFGS: 815 20:05:12 -199.779550 4.1202 BFGS: 816 20:05:13 -199.831207 4.1194 BFGS: 817 20:05:14 -199.883108 4.1185 BFGS: 818 20:05:15 -199.935247 4.1174 BFGS: 819 20:05:16 -199.987613 4.1161 BFGS: 820 20:05:17 -200.040200 4.1147 BFGS: 821 20:05:17 -200.092999 4.1131 BFGS: 822 20:05:18 -200.146001 4.1113 BFGS: 823 20:05:19 -200.199197 4.1093 BFGS: 824 20:05:19 -200.252579 4.1072 BFGS: 825 20:05:20 -200.306137 4.1049 BFGS: 826 20:05:21 -200.359862 4.1024 BFGS: 827 20:05:22 -200.413744 4.0997 BFGS: 828 20:05:22 -200.467774 4.0969 BFGS: 829 20:05:23 -200.521943 4.0938 BFGS: 830 20:05:24 -200.576239 4.0905 BFGS: 831 20:05:24 -200.630653 4.0871 BFGS: 832 20:05:25 -200.685175 4.0834 BFGS: 833 20:05:26 -200.739795 4.0796 BFGS: 834 20:05:28 -200.794501 4.0755 BFGS: 835 20:05:29 -200.849283 4.0713 BFGS: 836 20:05:30 -200.904130 4.0668 BFGS: 837 20:05:30 -200.959031 4.0621 BFGS: 838 20:05:33 -201.013976 4.0572 BFGS: 839 20:05:35 -201.068952 4.0521 BFGS: 840 20:05:36 -201.123948 4.0467 BFGS: 841 20:05:37 -201.178953 4.0412 BFGS: 842 20:05:38 -201.233955 4.0354 BFGS: 843 20:05:39 -201.288943 4.0294 BFGS: 844 20:05:40 -201.343904 4.0232 BFGS: 845 20:05:42 -201.398827 4.0167 BFGS: 846 20:05:44 -201.453700 4.0100 BFGS: 847 20:05:46 -201.508510 4.0031 BFGS: 848 20:05:48 -201.563246 3.9959 BFGS: 849 20:05:49 -201.617895 3.9885 BFGS: 850 20:05:50 -201.672444 3.9809 BFGS: 851 20:05:50 -201.726883 3.9730 BFGS: 852 20:05:52 -201.781198 3.9648 BFGS: 853 20:05:53 -201.835377 3.9565 BFGS: 854 20:05:53 -201.889407 3.9479 BFGS: 855 20:05:54 -201.943277 3.9390 BFGS: 856 20:05:56 -201.996974 3.9299 BFGS: 857 20:05:56 -202.050486 3.9205 BFGS: 858 20:05:58 -202.103800 3.9109 BFGS: 859 20:05:59 -202.156904 3.9011 BFGS: 860 20:06:00 -202.209786 3.8910 BFGS: 861 20:06:01 -202.262433 3.8807 BFGS: 862 20:06:02 -202.314835 3.8701 BFGS: 863 20:06:03 -202.366978 3.8592 BFGS: 864 20:06:04 -202.418850 3.8481 BFGS: 865 20:06:05 -202.470441 3.8368 BFGS: 866 20:06:06 -202.521738 3.8252 BFGS: 867 20:06:06 -202.572729 3.8134 BFGS: 868 20:06:07 -202.623404 3.8013 BFGS: 869 20:06:08 -202.673751 3.7890 BFGS: 870 20:06:08 -202.723760 3.7765 BFGS: 871 20:06:09 -202.773418 3.7637 BFGS: 872 20:06:10 -202.822716 3.7506 BFGS: 873 20:06:10 -202.871644 3.7374 BFGS: 874 20:06:11 -202.920191 3.7239 BFGS: 875 20:06:12 -202.968346 3.7101 BFGS: 876 20:06:13 -203.016102 3.6962 BFGS: 877 20:06:13 -203.063447 3.6820 BFGS: 878 20:06:13 -203.110373 3.6676 BFGS: 879 20:06:15 -203.156871 3.6530 BFGS: 880 20:06:15 -203.202932 3.6381 BFGS: 881 20:06:16 -203.248548 3.6231 BFGS: 882 20:06:17 -203.293711 3.6078 BFGS: 883 20:06:18 -203.338412 3.5923 BFGS: 884 20:06:19 -203.382646 3.5767 BFGS: 885 20:06:20 -203.426404 3.5608 BFGS: 886 20:06:21 -203.469679 3.5447 BFGS: 887 20:06:22 -203.512466 3.5285 BFGS: 888 20:06:24 -203.554758 3.5121 BFGS: 889 20:06:26 -203.596550 3.4955 BFGS: 890 20:06:27 -203.637835 3.4787 BFGS: 891 20:06:28 -203.678608 3.4618 BFGS: 892 20:06:29 -203.718866 3.4447 BFGS: 893 20:06:30 -203.758602 3.4274 BFGS: 894 20:06:31 -203.797814 3.4100 BFGS: 895 20:06:31 -203.836498 3.3925 BFGS: 896 20:06:32 -203.874649 3.3748 BFGS: 897 20:06:33 -203.912265 3.3570 BFGS: 898 20:06:34 -203.949344 3.3390 BFGS: 899 20:06:35 -203.985881 3.3210 BFGS: 900 20:06:36 -204.021876 3.3028 BFGS: 901 20:06:37 -204.057327 3.2845 BFGS: 902 20:06:38 -204.092222 3.2661 BFGS: 903 20:06:38 -204.126560 3.2477 BFGS: 904 20:06:40 -204.160343 3.2291 BFGS: 905 20:06:41 -204.193571 3.2105 BFGS: 906 20:06:42 -204.226245 3.1918 BFGS: 907 20:06:43 -204.258367 3.1730 BFGS: 908 20:06:45 -204.289940 3.1542 BFGS: 909 20:06:46 -204.320963 3.1353 BFGS: 910 20:06:48 -204.351440 3.1164 BFGS: 911 20:06:49 -204.381371 3.0974 BFGS: 912 20:06:51 -204.410760 3.0784 BFGS: 913 20:06:52 -204.439609 3.0594 BFGS: 914 20:06:53 -204.467919 3.0403 BFGS: 915 20:06:55 -204.495693 3.0212 BFGS: 916 20:06:56 -204.522934 3.0021 BFGS: 917 20:06:57 -204.549643 2.9830 BFGS: 918 20:06:59 -204.575825 2.9639 BFGS: 919 20:07:00 -204.601481 2.9448 BFGS: 920 20:07:01 -204.626614 2.9257 BFGS: 921 20:07:02 -204.651220 2.9066 BFGS: 922 20:07:02 -204.675302 2.8875 BFGS: 923 20:07:03 -204.698864 2.8685 BFGS: 924 20:07:05 -204.721909 2.8495 BFGS: 925 20:07:05 -204.744441 2.8305 BFGS: 926 20:07:06 -204.766461 2.8116 BFGS: 927 20:07:07 -204.787976 2.7928 BFGS: 928 20:07:08 -204.808987 2.7740 BFGS: 929 20:07:10 -204.829499 2.7552 BFGS: 930 20:07:11 -204.849515 2.7365 BFGS: 931 20:07:14 -204.869039 2.7179 BFGS: 932 20:07:17 -204.888076 2.6994 BFGS: 933 20:07:17 -204.906629 2.6809 BFGS: 934 20:07:18 -204.924703 2.6626 BFGS: 935 20:07:19 -204.942301 2.6443 BFGS: 936 20:07:20 -204.959427 2.6261 BFGS: 937 20:07:21 -204.976086 2.6080 BFGS: 938 20:07:22 -204.992283 2.5900 BFGS: 939 20:07:23 -205.008262 2.5720 BFGS: 940 20:07:24 -205.024393 2.5538 BFGS: 941 20:07:26 -205.040076 2.5358 BFGS: 942 20:07:26 -205.055316 2.5180 BFGS: 943 20:07:27 -205.070119 2.5003 BFGS: 944 20:07:27 -205.084489 2.4827 BFGS: 945 20:07:28 -205.098431 2.4653 BFGS: 946 20:07:28 -205.111949 2.4480 BFGS: 947 20:07:29 -205.125037 2.4309 BFGS: 948 20:07:29 -205.137694 2.4140 BFGS: 949 20:07:30 -205.149924 2.3973 BFGS: 950 20:07:31 -205.161735 2.3807 BFGS: 951 20:07:31 -205.173132 2.3643 BFGS: 952 20:07:32 -205.184121 2.3481 BFGS: 953 20:07:32 -205.194710 2.3321 BFGS: 954 20:07:33 -205.204903 2.3162 BFGS: 955 20:07:34 -205.214708 2.3006 BFGS: 956 20:07:35 -205.224132 2.2851 BFGS: 957 20:07:36 -205.233182 2.2698 BFGS: 958 20:07:37 -205.241865 2.2547 BFGS: 959 20:07:37 -205.250190 2.2398 BFGS: 960 20:07:37 -205.258164 2.2250 BFGS: 961 20:07:39 -205.265796 2.2105 BFGS: 962 20:07:39 -205.273095 2.1962 BFGS: 963 20:07:40 -205.280073 2.1820 BFGS: 964 20:07:41 -205.286739 2.1681 BFGS: 965 20:07:42 -205.293106 2.1544 BFGS: 966 20:07:43 -205.299186 2.1408 BFGS: 967 20:07:44 -205.304994 2.1275 BFGS: 968 20:07:45 -205.310546 2.1144 BFGS: 969 20:07:46 -205.315859 2.1015 BFGS: 970 20:07:47 -205.320953 2.0889 BFGS: 971 20:07:47 -205.325849 2.0765 BFGS: 972 20:07:48 -205.330573 2.0643 BFGS: 973 20:07:48 -205.335150 2.0524 BFGS: 974 20:07:49 -205.339362 2.0408 BFGS: 975 20:07:50 -205.343694 2.0296 BFGS: 976 20:07:52 -205.348231 2.0187 BFGS: 977 20:07:54 -205.356938 2.0086 BFGS: 978 20:07:55 -205.362114 1.9984 BFGS: 979 20:07:56 -205.367702 1.9885 BFGS: 980 20:07:59 -205.373782 1.9790 BFGS: 981 20:08:01 -205.380428 1.9696 BFGS: 982 20:08:02 -205.387715 1.9606 BFGS: 983 20:08:03 -205.395709 1.9517 BFGS: 984 20:08:04 -205.404473 1.9430 BFGS: 985 20:08:05 -205.414064 1.9344 BFGS: 986 20:08:06 -205.424535 1.9259 BFGS: 987 20:08:06 -205.435932 1.9175 BFGS: 988 20:08:07 -205.448297 1.9091 BFGS: 989 20:08:08 -205.461668 1.9006 BFGS: 990 20:08:10 -205.476076 1.8921 BFGS: 991 20:08:11 -205.491551 1.8835 BFGS: 992 20:08:13 -205.508116 1.8748 BFGS: 993 20:08:14 -205.525794 1.8658 BFGS: 994 20:08:16 -205.544600 1.8567 BFGS: 995 20:08:17 -205.564548 1.8473 BFGS: 996 20:08:18 -205.585650 1.8377 BFGS: 997 20:08:20 -205.607914 1.8278 BFGS: 998 20:08:22 -205.631344 1.8175 BFGS: 999 20:08:22 -205.655943 1.8069 BFGS: 1000 20:08:24 -205.681712 1.7960 BFGS: 1001 20:08:24 -205.708646 1.7846 BFGS: 1002 20:08:26 -205.736743 1.7729 BFGS: 1003 20:08:28 -205.765995 1.7607 BFGS: 1004 20:08:30 -205.796393 1.7482 BFGS: 1005 20:08:31 -205.827926 1.7352 BFGS: 1006 20:08:32 -205.860582 1.7218 BFGS: 1007 20:08:33 -205.894347 1.7079 BFGS: 1008 20:08:34 -205.929203 1.6937 BFGS: 1009 20:08:35 -205.965134 1.6789 BFGS: 1010 20:08:35 -206.002120 1.6638 BFGS: 1011 20:08:36 -206.040141 1.6483 BFGS: 1012 20:08:38 -206.079174 1.6323 BFGS: 1013 20:08:38 -206.119196 1.6159 BFGS: 1014 20:08:39 -206.160183 1.5992 BFGS: 1015 20:08:40 -206.202109 1.5820 BFGS: 1016 20:08:40 -206.244947 1.5645 BFGS: 1017 20:08:41 -206.288670 1.5467 BFGS: 1018 20:08:42 -206.333250 1.5285 BFGS: 1019 20:08:42 -206.378656 1.5100 BFGS: 1020 20:08:43 -206.424859 1.4911 BFGS: 1021 20:08:44 -206.471827 1.4720 BFGS: 1022 20:08:45 -206.519530 1.4527 BFGS: 1023 20:08:45 -206.567934 1.4330 BFGS: 1024 20:08:46 -206.617008 1.4132 BFGS: 1025 20:08:47 -206.666717 1.3931 BFGS: 1026 20:08:48 -206.717028 1.3728 BFGS: 1027 20:08:49 -206.767906 1.3523 BFGS: 1028 20:08:50 -206.819317 1.3317 BFGS: 1029 20:08:51 -206.871223 1.3479 BFGS: 1030 20:08:52 -206.923591 1.3705 BFGS: 1031 20:08:53 -206.976383 1.3925 BFGS: 1032 20:08:54 -207.029562 1.4136 BFGS: 1033 20:08:54 -207.083091 1.4340 BFGS: 1034 20:08:55 -207.136932 1.4535 BFGS: 1035 20:08:56 -207.191046 1.4722 BFGS: 1036 20:08:57 -207.245393 1.4901 BFGS: 1037 20:08:57 -207.299934 1.5070 BFGS: 1038 20:08:59 -207.354626 1.5230 BFGS: 1039 20:08:59 -207.409428 1.5381 BFGS: 1040 20:09:01 -207.464296 1.5522 BFGS: 1041 20:09:01 -207.519182 1.5654 BFGS: 1042 20:09:02 -207.574038 1.5775 BFGS: 1043 20:09:04 -207.628811 1.5887 BFGS: 1044 20:09:05 -207.683442 1.5987 BFGS: 1045 20:09:06 -207.737863 1.6077 BFGS: 1046 20:09:06 -207.791992 1.6157 BFGS: 1047 20:09:08 -207.841612 1.6224 BFGS: 1048 20:09:09 -207.894183 1.6277 BFGS: 1049 20:09:10 -207.945973 1.6318 BFGS: 1050 20:09:11 -207.996079 1.6344 BFGS: 1051 20:09:12 -208.043226 1.6347 BFGS: 1052 20:09:14 -208.090783 1.6343 BFGS: 1053 20:09:14 -208.138712 1.6334 BFGS: 1054 20:09:15 -208.186976 1.6318 BFGS: 1055 20:09:16 -208.235535 1.6295 BFGS: 1056 20:09:18 -208.284351 1.6264 BFGS: 1057 20:09:19 -208.332221 1.6228 BFGS: 1058 20:09:20 -208.379077 1.6184 BFGS: 1059 20:09:21 -208.424970 1.6135 BFGS: 1060 20:09:21 -208.469947 1.6079 BFGS: 1061 20:09:23 -208.514050 1.6017 BFGS: 1062 20:09:25 -208.557316 1.5949 BFGS: 1063 20:09:26 -208.599779 1.5875 BFGS: 1064 20:09:27 -208.641471 1.5796 BFGS: 1065 20:09:28 -208.682419 1.5711 BFGS: 1066 20:09:29 -208.722650 1.5620 BFGS: 1067 20:09:30 -208.762187 1.5524 BFGS: 1068 20:09:31 -208.801052 1.5423 BFGS: 1069 20:09:31 -208.839264 1.5316 BFGS: 1070 20:09:32 -208.876843 1.5205 BFGS: 1071 20:09:33 -208.913805 1.5088 BFGS: 1072 20:09:35 -208.950165 1.4966 BFGS: 1073 20:09:36 -208.985938 1.4840 BFGS: 1074 20:09:37 -209.021137 1.4708 BFGS: 1075 20:09:39 -209.055776 1.4572 BFGS: 1076 20:09:40 -209.089864 1.4432 BFGS: 1077 20:09:41 -209.123414 1.4287 BFGS: 1078 20:09:42 -209.156435 1.4138 BFGS: 1079 20:09:43 -209.188936 1.3984 BFGS: 1080 20:09:44 -209.220925 1.3826 BFGS: 1081 20:09:45 -209.252411 1.3664 BFGS: 1082 20:09:46 -209.283402 1.3498 BFGS: 1083 20:09:47 -209.313903 1.3328 BFGS: 1084 20:09:48 -209.343922 1.3154 BFGS: 1085 20:09:50 -209.373464 1.2976 BFGS: 1086 20:09:50 -209.402830 1.2795 BFGS: 1087 20:09:51 -209.431218 1.2626 BFGS: 1088 20:09:53 -209.459203 1.2453 BFGS: 1089 20:09:54 -209.486784 1.2275 BFGS: 1090 20:09:55 -209.513961 1.2093 BFGS: 1091 20:09:55 -209.540733 1.1908 BFGS: 1092 20:09:56 -209.567100 1.1718 BFGS: 1093 20:09:57 -209.593063 1.1525 BFGS: 1094 20:09:57 -209.618621 1.1327 BFGS: 1095 20:09:58 -209.643774 1.1127 BFGS: 1096 20:09:59 -209.668523 1.0922 BFGS: 1097 20:10:00 -209.692866 1.0715 BFGS: 1098 20:10:01 -209.716805 1.0504 BFGS: 1099 20:10:02 -209.740339 1.0289 BFGS: 1100 20:10:04 -209.763468 1.0072 BFGS: 1101 20:10:05 -209.786193 0.9852 BFGS: 1102 20:10:06 -209.808512 0.9629 BFGS: 1103 20:10:08 -209.830425 0.9402 BFGS: 1104 20:10:09 -209.851933 0.9174 BFGS: 1105 20:10:10 -209.873035 0.8942 BFGS: 1106 20:10:11 -209.893730 0.8708 BFGS: 1107 20:10:12 -209.914019 0.8471 BFGS: 1108 20:10:12 -209.933900 0.8232 BFGS: 1109 20:10:14 -209.953373 0.7991 BFGS: 1110 20:10:15 -209.972438 0.7747 BFGS: 1111 20:10:16 -209.991093 0.7502 BFGS: 1112 20:10:17 -210.009338 0.7254 BFGS: 1113 20:10:17 -210.027172 0.7004 BFGS: 1114 20:10:19 -210.044594 0.6752 BFGS: 1115 20:10:20 -210.061603 0.6499 BFGS: 1116 20:10:21 -210.078198 0.6243 BFGS: 1117 20:10:23 -210.094377 0.5986 BFGS: 1118 20:10:24 -210.110141 0.5728 BFGS: 1119 20:10:25 -210.125487 0.5468 BFGS: 1120 20:10:26 -210.140414 0.5207 BFGS: 1121 20:10:27 -210.154920 0.4944 BFGS: 1122 20:10:31 -210.169004 0.4680 BFGS: 1123 20:10:32 -210.182666 0.4416 BFGS: 1124 20:10:34 -210.195902 0.4150 BFGS: 1125 20:10:35 -210.208711 0.3883 BFGS: 1126 20:10:36 -210.221092 0.3616 BFGS: 1127 20:10:37 -210.233043 0.3348 BFGS: 1128 20:10:38 -210.244562 0.3080 BFGS: 1129 20:10:39 -210.255648 0.2811 BFGS: 1130 20:10:40 -210.266297 0.2542 BFGS: 1131 20:10:41 -210.276508 0.2274 BFGS: 1132 20:10:41 -210.286280 0.2005 BFGS: 1133 20:10:42 -210.295610 0.1737 BFGS: 1134 20:10:43 -210.304496 0.1469 BFGS: 1135 20:10:43 -210.312936 0.1202 BFGS: 1136 20:10:44 -210.320928 0.1084 BFGS: 1137 20:10:46 -210.328469 0.1063 BFGS: 1138 20:10:46 -210.335559 0.1118 BFGS: 1139 20:10:47 -210.342036 0.1171 BFGS: 1140 20:10:48 -210.347908 0.1221 BFGS: 1141 20:10:49 -210.353210 0.1268 BFGS: 1142 20:10:50 -210.357976 0.1313 BFGS: 1143 20:10:53 -210.362243 0.1355 BFGS: 1144 20:10:54 -210.366045 0.1394 BFGS: 1145 20:10:55 -210.369419 0.1431 BFGS: 1146 20:10:56 -210.372403 0.1464 BFGS: 1147 20:10:57 -210.375031 0.1494 BFGS: 1148 20:10:57 -210.377342 0.1602 BFGS: 1149 20:10:58 -210.379374 0.1725 BFGS: 1150 20:10:59 -210.381162 0.1831 BFGS: 1151 20:10:59 -210.382743 0.1919 BFGS: 1152 20:11:00 -210.384154 0.1988 BFGS: 1153 20:11:00 -210.385428 0.2038 BFGS: 1154 20:11:01 -210.386597 0.2069 BFGS: 1155 20:11:02 -210.387690 0.2080 BFGS: 1156 20:11:03 -210.388732 0.2071 BFGS: 1157 20:11:03 -210.389744 0.2042 BFGS: 1158 20:11:05 -210.390741 0.1995 BFGS: 1159 20:11:07 -210.391737 0.1930 BFGS: 1160 20:11:08 -210.392739 0.1847 BFGS: 1161 20:11:09 -210.393751 0.1748 BFGS: 1162 20:11:09 -210.394777 0.1633 BFGS: 1163 20:11:10 -210.395817 0.1503 BFGS: 1164 20:11:12 -210.396867 0.1359 BFGS: 1165 20:11:13 -210.397924 0.1250 BFGS: 1166 20:11:14 -210.398983 0.1183 BFGS: 1167 20:11:14 -210.400035 0.1110 BFGS: 1168 20:11:15 -210.401071 0.1030 BFGS: 1169 20:11:15 -210.402081 0.0942 BFGS: 1170 20:11:16 -210.403050 0.0846 BFGS: 1171 20:11:16 -210.403963 0.0742 BFGS: 1172 20:11:17 -210.404799 0.0627 BFGS: 1173 20:11:17 -210.405533 0.0500 BFGS: 1174 20:11:18 -210.406132 0.0731 BFGS: 1175 20:11:18 -210.406542 0.0997 BFGS: 1176 20:11:19 -210.406675 0.1197 BFGS: 1177 20:11:20 -210.406747 0.1169 BFGS: 1178 20:11:20 -210.406934 0.0917 BFGS: 1179 20:11:21 -210.407013 0.0733 BFGS: 1180 20:11:22 -210.407073 0.0554 BFGS: 1181 20:11:22 -210.407123 0.0353 BFGS: 1182 20:11:23 -210.407153 0.0105 BFGS: 1183 20:11:23 -210.407139 0.0036 BFGS: 1184 20:11:24 -210.407121 0.0013 BFGS: 1185 20:11:24 -210.407118 0.0034 BFGS: 1186 20:11:24 -210.407118 0.0041 BFGS: 1187 20:11:25 -210.407119 0.0044 BFGS: 1188 20:11:26 -210.407121 0.0032 BFGS: 1189 20:11:26 -210.407123 0.0011 BFGS: 1190 20:11:27 -210.407123 0.0003 BFGS: 1191 20:11:27 -210.407123 0.0003 BFGS: 1192 20:11:28 -210.407122 0.0002 BFGS: 1193 20:11:28 -210.407121 0.0001 BFGS: 1194 20:11:29 -210.407120 0.0000 BFGS: 1195 20:11:29 -210.407120 0.0000 BFGS: 1196 20:11:30 -210.407120 0.0000 BFGS: 1197 20:11:30 -210.407120 0.0000 BFGS: 1198 20:11:30 -210.407120 0.0000 Minimization converged after 1198 steps. Maximum force component: 7.463156349702579e-10 eV/Angstrom Maximum stress component: 1.3580742072832324e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [4.39849035e-01 0.00000000e+00 0.00000000e+00] [5.60150965e-01 0.00000000e+00 0.00000000e+00] [8.10150965e-01 2.50000000e-01 2.50000000e-01] [6.89849035e-01 2.50000000e-01 2.50000000e-01] [4.39849035e-01 5.00000000e-01 5.00000000e-01] [5.60150965e-01 5.00000000e-01 5.00000000e-01] [8.10150965e-01 7.50000000e-01 7.50000000e-01] [6.89849035e-01 7.50000000e-01 7.50000000e-01] [9.39849035e-01 0.00000000e+00 5.00000000e-01] [6.01509655e-02 0.00000000e+00 5.00000000e-01] [3.10150965e-01 2.50000000e-01 7.50000000e-01] [1.89849035e-01 2.50000000e-01 7.50000000e-01] [9.39849035e-01 5.00000000e-01 0.00000000e+00] [6.01509655e-02 5.00000000e-01 0.00000000e+00] [3.10150965e-01 7.50000000e-01 2.50000000e-01] [1.89849035e-01 7.50000000e-01 2.50000000e-01] [1.53689210e-31 1.53498679e-01 0.00000000e+00] [1.50607722e-31 8.46501321e-01 0.00000000e+00] [2.50000000e-01 9.65013205e-02 2.50000000e-01] [2.50000000e-01 4.03498679e-01 2.50000000e-01] [1.53689210e-31 6.53498679e-01 5.00000000e-01] [1.53689210e-31 3.46501321e-01 5.00000000e-01] [2.50000000e-01 5.96501321e-01 7.50000000e-01] [2.50000000e-01 9.03498679e-01 7.50000000e-01] [5.00000000e-01 1.53498679e-01 5.00000000e-01] [5.00000000e-01 8.46501321e-01 5.00000000e-01] [7.50000000e-01 9.65013205e-02 7.50000000e-01] [7.50000000e-01 4.03498679e-01 7.50000000e-01] [5.00000000e-01 6.53498679e-01 0.00000000e+00] [5.00000000e-01 3.46501321e-01 0.00000000e+00] [7.50000000e-01 5.96501321e-01 2.50000000e-01] [7.50000000e-01 9.03498679e-01 2.50000000e-01]] cellpar = Cell([10.432727648057066, 27.93145230315158, 2.937711783184528]) forces = [[-4.21374514e-27 -1.16339682e-26 3.55959702e-27] [ 3.45658781e-28 4.23053390e-27 2.66969776e-27] [-1.18511582e-27 -6.25766473e-27 2.31744598e-28] [ 2.50191118e-27 -1.76272246e-27 1.90957548e-27] [-2.10687257e-27 0.00000000e+00 4.15286319e-27] [-5.76097968e-29 -1.16339682e-26 0.00000000e+00] [ 2.10687257e-27 0.00000000e+00 2.96633085e-27] [ 5.26718142e-28 2.82035594e-27 1.18653234e-27] [ 0.00000000e+00 0.00000000e+00 3.55959702e-27] [-3.16030885e-27 7.05088984e-27 -1.26069061e-27] [ 3.81870653e-27 -7.40343433e-27 -1.77979851e-27] [-5.26718142e-28 -8.46106781e-27 1.63148197e-27] [ 1.05343628e-27 4.93562289e-27 -2.31744598e-27] [ 5.26718142e-28 1.12814237e-26 -5.93266170e-28] [ 8.42749028e-27 0.00000000e+00 2.96633085e-28] [-1.05343628e-27 7.05088984e-27 5.93266170e-28] [ 7.46315635e-10 -1.72140865e-31 2.26313084e-33] [-7.46315635e-10 -2.15176082e-31 -1.58419159e-32] [-7.46315635e-10 0.00000000e+00 -9.05252335e-33] [ 7.46315635e-10 0.00000000e+00 -2.26313084e-32] [ 7.46315635e-10 1.72140865e-31 -2.71575700e-32] [-7.46315635e-10 1.72140865e-31 0.00000000e+00] [-7.46315635e-10 -1.72140865e-31 -9.05252335e-33] [ 7.46315635e-10 -5.16422596e-31 9.05252335e-33] [ 7.46315635e-10 -4.30352163e-32 9.05252335e-33] [-7.46315635e-10 0.00000000e+00 -1.13156542e-32] [-7.46315635e-10 0.00000000e+00 0.00000000e+00] [ 7.46315635e-10 0.00000000e+00 -1.81050467e-32] [ 7.46315635e-10 -1.72140865e-31 -1.81050467e-32] [-7.46315635e-10 5.16422596e-31 0.00000000e+00] [-7.46315635e-10 -8.60704326e-32 2.71575700e-32] [ 7.46315635e-10 -4.30352163e-31 1.81050467e-32] [ 4.60878375e-28 -3.15898534e-10 5.93266170e-28] [ 4.93798259e-29 3.15898534e-10 1.18653234e-27] [-2.10687257e-27 3.15898534e-10 1.63148197e-27] [ 2.10687257e-27 -3.15898534e-10 0.00000000e+00] [ 5.26718142e-28 -3.15898534e-10 -1.48316542e-28] [-2.10687257e-27 3.15898534e-10 -1.03821580e-27] [-2.10687257e-27 3.15898534e-10 8.89899255e-28] [-1.84351350e-27 -3.15898534e-10 -5.93266170e-28] [ 2.10687257e-27 -3.15898534e-10 7.41582712e-28] [-2.10687257e-27 3.15898534e-10 1.18653234e-27] [ 0.00000000e+00 3.15898534e-10 -5.93266170e-28] [ 0.00000000e+00 -3.15898534e-10 -1.18653234e-27] [ 2.10687257e-27 -3.15898534e-10 1.33484888e-27] [ 1.84351350e-27 3.15898534e-10 5.19107899e-28] [ 1.58015443e-27 3.15898534e-10 1.18653234e-27] [ 2.10687257e-27 -3.15898534e-10 2.96633085e-28]] stress = [1.35807421e-11 2.26114707e-12 1.32017892e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.2874685622760715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0