element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_mC68_12_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2415', '0.37696626', '2.274491', '113.7336', '0.075664135', '0.96858081', '0.34532764', '0.12387618', '0.50480131', '0.29806326', '0.49177878', '0.44522583', '0.80298895', '0.48216759', '0.77351832', '0.61699666', '0.07417085', '0.65196614', '0.78639859', '0.72631965', '0.88954321', '0.85570463', '0.10254777', '0.78603577', '0.32384031', '0.93421848', '0.10194622', '0.88606025', '0.94467547', '0.70163366', '0.6164131', '0.64612053', '0.6652839', '0.52451857', '0.30457756', '0.20494614', '0.13131574', '0.059847637'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.07566413 0. 0.96858081] [0.34532764 0. 0.12387618] [0.50480131 0. 0.29806326] [0.49177878 0. 0.44522583] [0.80298895 0. 0.48216759] [0.77351832 0. 0.61699666] [0.07417085 0. 0.65196614] [0.78639859 0. 0.72631965] [0.88954321 0. 0.85570463] [0.10254777 0. 0.78603577] [0.32384031 0. 0.93421848] [0.10194622 0. 0.88606025] [0.94467547 0. 0.70163366] [0.6164131 0. 0.64612053] [0.6652839 0. 0.52451857] [0.30457756 0. 0.20494614] [0.13131574 0. 0.05984764]] spacegroup = 12 cell = [[10.2415, 0, 0], [0, 3.8607, 0], [-9.3755586351935, 0, 21.324133134035]] ========================================= Step Time Energy fmax BFGS: 0 16:11:48 -332.315900 12.5002 BFGS: 1 16:11:48 -345.198497 8.6294 BFGS: 2 16:11:48 -358.948249 9.5686 BFGS: 3 16:11:48 -369.434512 9.9195 BFGS: 4 16:11:48 -377.533145 12.2115 BFGS: 5 16:11:48 -380.306001 8.8894 BFGS: 6 16:11:48 -382.039706 2.2253 BFGS: 7 16:11:48 -383.904442 2.3554 BFGS: 8 16:11:48 -385.276564 2.4857 BFGS: 9 16:11:48 -386.375015 2.6045 BFGS: 10 16:11:48 -387.257853 2.7179 BFGS: 11 16:11:48 -388.031732 2.7893 BFGS: 12 16:11:48 -388.769156 2.8396 BFGS: 13 16:11:48 -389.472089 2.8785 BFGS: 14 16:11:49 -390.131768 2.9018 BFGS: 15 16:11:49 -390.749536 2.9330 BFGS: 16 16:11:49 -391.323087 2.9634 BFGS: 17 16:11:49 -391.855359 2.9885 BFGS: 18 16:11:49 -392.356912 3.0043 BFGS: 19 16:11:49 -392.836799 3.0093 BFGS: 20 16:11:49 -393.303276 3.0035 BFGS: 21 16:11:49 -393.760898 2.9901 BFGS: 22 16:11:49 -394.212013 2.9842 BFGS: 23 16:11:49 -394.656121 2.9754 BFGS: 24 16:11:49 -395.094712 2.9597 BFGS: 25 16:11:49 -395.528516 2.9389 BFGS: 26 16:11:49 -395.956941 2.9171 BFGS: 27 16:11:49 -396.376160 2.8937 BFGS: 28 16:11:49 -396.787618 2.8675 BFGS: 29 16:11:49 -397.191418 2.8377 BFGS: 30 16:11:49 -397.586897 2.8094 BFGS: 31 16:11:49 -397.971689 2.7803 BFGS: 32 16:11:49 -398.346064 2.7502 BFGS: 33 16:11:50 -398.710716 2.7184 BFGS: 34 16:11:50 -399.066832 2.6896 BFGS: 35 16:11:50 -399.416327 2.6641 BFGS: 36 16:11:50 -399.759928 2.6384 BFGS: 37 16:11:50 -400.098598 2.6128 BFGS: 38 16:11:50 -400.433227 2.5882 BFGS: 39 16:11:50 -400.764459 2.5652 BFGS: 40 16:11:50 -401.092765 2.5426 BFGS: 41 16:11:50 -401.418710 2.5203 BFGS: 42 16:11:50 -401.742727 2.4983 BFGS: 43 16:11:50 -402.065033 2.4763 BFGS: 44 16:11:50 -402.385746 2.4543 BFGS: 45 16:11:50 -402.704974 2.4320 BFGS: 46 16:11:50 -403.022766 2.4089 BFGS: 47 16:11:50 -403.339134 2.3852 BFGS: 48 16:11:50 -403.654039 2.3607 BFGS: 49 16:11:50 -403.966784 2.3352 BFGS: 50 16:11:50 -404.276184 2.3102 BFGS: 51 16:11:50 -404.581272 2.2908 BFGS: 52 16:11:50 -404.881641 2.2717 BFGS: 53 16:11:50 -405.175939 2.2538 BFGS: 54 16:11:50 -405.459738 2.2493 BFGS: 55 16:11:50 -405.726901 2.2410 BFGS: 56 16:11:50 -405.982711 2.2275 BFGS: 57 16:11:50 -406.230559 2.2109 BFGS: 58 16:11:51 -406.472166 2.1922 BFGS: 59 16:11:51 -406.708614 2.1727 BFGS: 60 16:11:51 -406.940663 2.1524 BFGS: 61 16:11:51 -407.168860 2.1314 BFGS: 62 16:11:51 -407.393623 2.1099 BFGS: 63 16:11:51 -407.615303 2.0888 BFGS: 64 16:11:51 -407.834125 2.0677 BFGS: 65 16:11:51 -408.050297 2.0464 BFGS: 66 16:11:51 -408.264177 2.0272 BFGS: 67 16:11:51 -408.476275 2.0092 BFGS: 68 16:11:51 -408.686422 1.9913 BFGS: 69 16:11:51 -408.894713 1.9736 BFGS: 70 16:11:51 -409.101328 1.9568 BFGS: 71 16:11:51 -409.306312 1.9396 BFGS: 72 16:11:52 -409.509862 1.9221 BFGS: 73 16:11:52 -409.712101 1.9044 BFGS: 74 16:11:52 -409.913113 1.8865 BFGS: 75 16:11:52 -410.112976 1.8687 BFGS: 76 16:11:52 -410.311743 1.8510 BFGS: 77 16:11:52 -410.509482 1.8326 BFGS: 78 16:11:52 -410.706458 1.8142 BFGS: 79 16:11:52 -410.902721 1.7958 BFGS: 80 16:11:52 -411.098390 1.7774 BFGS: 81 16:11:52 -411.293634 1.7591 BFGS: 82 16:11:53 -411.488581 1.7405 BFGS: 83 16:11:53 -411.683398 1.7220 BFGS: 84 16:11:53 -411.878240 1.7034 BFGS: 85 16:11:53 -412.073268 1.6849 BFGS: 86 16:11:53 -412.268600 1.6663 BFGS: 87 16:11:53 -412.464110 1.6496 BFGS: 88 16:11:53 -412.659714 1.6332 BFGS: 89 16:11:53 -412.855063 1.6168 BFGS: 90 16:11:53 -413.049644 1.6006 BFGS: 91 16:11:54 -413.242974 1.5866 BFGS: 92 16:11:54 -413.435177 1.5733 BFGS: 93 16:11:54 -413.625945 1.5604 BFGS: 94 16:11:54 -413.815338 1.5535 BFGS: 95 16:11:55 -414.003845 1.5495 BFGS: 96 16:11:55 -414.191680 1.5516 BFGS: 97 16:11:55 -414.378946 1.5535 BFGS: 98 16:11:55 -414.565815 1.5553 BFGS: 99 16:11:55 -414.752233 1.5570 BFGS: 100 16:11:55 -414.938118 1.5590 BFGS: 101 16:11:55 -415.123398 1.5606 BFGS: 102 16:11:56 -415.307941 1.5617 BFGS: 103 16:11:56 -415.491741 1.5627 BFGS: 104 16:11:56 -415.674940 1.5631 BFGS: 105 16:11:56 -415.857499 1.5624 BFGS: 106 16:11:56 -416.039310 1.5615 BFGS: 107 16:11:56 -416.220255 1.5605 BFGS: 108 16:11:56 -416.400062 1.5591 BFGS: 109 16:11:56 -416.578659 1.5581 BFGS: 110 16:11:56 -416.755962 1.5564 BFGS: 111 16:11:57 -416.931803 1.5542 BFGS: 112 16:11:57 -417.106927 1.5539 BFGS: 113 16:11:57 -417.282530 1.5594 BFGS: 114 16:11:57 -417.458462 1.5813 BFGS: 115 16:11:57 -417.634468 1.6028 BFGS: 116 16:11:57 -417.810365 1.6240 BFGS: 117 16:11:57 -417.985999 1.6447 BFGS: 118 16:11:57 -418.161231 1.6648 BFGS: 119 16:11:57 -418.335914 1.6844 BFGS: 120 16:11:58 -418.510070 1.7037 BFGS: 121 16:11:58 -418.683470 1.7225 BFGS: 122 16:11:58 -418.855929 1.7407 BFGS: 123 16:11:58 -419.027246 1.7584 BFGS: 124 16:11:58 -419.197257 1.7754 BFGS: 125 16:11:58 -419.365823 1.7920 BFGS: 126 16:11:58 -419.532836 1.8080 BFGS: 127 16:11:58 -419.698288 1.8237 BFGS: 128 16:11:58 -419.861985 1.8390 BFGS: 129 16:11:58 -420.023586 1.8534 BFGS: 130 16:11:58 -420.182962 1.8671 BFGS: 131 16:11:58 -420.340161 1.8800 BFGS: 132 16:11:58 -420.495250 1.8923 BFGS: 133 16:11:59 -420.648059 1.9043 BFGS: 134 16:11:59 -420.798639 1.9159 BFGS: 135 16:11:59 -420.947007 1.9270 BFGS: 136 16:11:59 -421.093242 1.9375 BFGS: 137 16:11:59 -421.237713 1.9469 BFGS: 138 16:11:59 -421.380391 1.9550 BFGS: 139 16:12:00 -421.521452 1.9623 BFGS: 140 16:12:00 -421.660903 1.9687 BFGS: 141 16:12:00 -421.798763 1.9741 BFGS: 142 16:12:00 -421.935038 1.9787 BFGS: 143 16:12:00 -422.069690 1.9823 BFGS: 144 16:12:00 -422.202691 1.9849 BFGS: 145 16:12:00 -422.334331 1.9864 BFGS: 146 16:12:00 -422.464730 1.9859 BFGS: 147 16:12:00 -422.593972 1.9835 BFGS: 148 16:12:00 -422.722149 1.9798 BFGS: 149 16:12:01 -422.849337 1.9745 BFGS: 150 16:12:01 -422.975469 1.9674 BFGS: 151 16:12:01 -423.100538 1.9585 BFGS: 152 16:12:01 -423.224582 1.9476 BFGS: 153 16:12:01 -423.347547 1.9348 BFGS: 154 16:12:01 -423.469237 1.9203 BFGS: 155 16:12:01 -423.589685 1.9039 BFGS: 156 16:12:01 -423.708839 1.8854 BFGS: 157 16:12:01 -423.826613 1.8645 BFGS: 158 16:12:02 -423.942910 1.8412 BFGS: 159 16:12:02 -424.057640 1.8160 BFGS: 160 16:12:02 -424.170736 1.7890 BFGS: 161 16:12:02 -424.282123 1.7594 BFGS: 162 16:12:02 -424.391679 1.7246 BFGS: 163 16:12:02 -424.499269 1.6854 BFGS: 164 16:12:02 -424.604873 1.6416 BFGS: 165 16:12:03 -424.708647 1.5934 BFGS: 166 16:12:03 -424.810340 1.5403 BFGS: 167 16:12:03 -424.909717 1.4830 BFGS: 168 16:12:03 -425.006926 1.4237 BFGS: 169 16:12:03 -425.101989 1.3604 BFGS: 170 16:12:03 -425.194871 1.2932 BFGS: 171 16:12:03 -425.285530 1.2202 BFGS: 172 16:12:03 -425.373917 1.1436 BFGS: 173 16:12:03 -425.460263 1.1312 BFGS: 174 16:12:03 -425.544695 1.1338 BFGS: 175 16:12:03 -425.627585 1.1346 BFGS: 176 16:12:04 -425.708973 1.1337 BFGS: 177 16:12:04 -425.787717 1.1322 BFGS: 178 16:12:04 -425.864703 1.1295 BFGS: 179 16:12:04 -425.940865 1.1263 BFGS: 180 16:12:04 -426.016518 1.1231 BFGS: 181 16:12:04 -426.092262 1.1197 BFGS: 182 16:12:04 -426.168333 1.1162 BFGS: 183 16:12:04 -426.244982 1.1122 BFGS: 184 16:12:04 -426.322376 1.1075 BFGS: 185 16:12:04 -426.400244 1.1036 BFGS: 186 16:12:04 -426.478788 1.0999 BFGS: 187 16:12:04 -426.557742 1.0934 BFGS: 188 16:12:04 -426.636906 1.0869 BFGS: 189 16:12:04 -426.716199 1.0802 BFGS: 190 16:12:05 -426.795745 1.0732 BFGS: 191 16:12:05 -426.875572 1.0662 BFGS: 192 16:12:05 -426.955132 1.0595 BFGS: 193 16:12:05 -427.034017 1.0876 BFGS: 194 16:12:05 -427.112342 1.1221 BFGS: 195 16:12:05 -427.190509 1.1566 BFGS: 196 16:12:05 -427.268632 1.1905 BFGS: 197 16:12:05 -427.347222 1.2243 BFGS: 198 16:12:05 -427.426020 1.2582 BFGS: 199 16:12:05 -427.505030 1.2922 BFGS: 200 16:12:06 -427.584247 1.3256 BFGS: 201 16:12:06 -427.663708 1.3584 BFGS: 202 16:12:06 -427.743289 1.3931 BFGS: 203 16:12:06 -427.823046 1.4281 BFGS: 204 16:12:06 -427.903516 1.4587 BFGS: 205 16:12:06 -427.984591 1.4870 BFGS: 206 16:12:06 -428.066542 1.5112 BFGS: 207 16:12:06 -428.149248 1.5343 BFGS: 208 16:12:06 -428.233007 1.5555 BFGS: 209 16:12:06 -428.317941 1.5749 BFGS: 210 16:12:07 -428.404116 1.5937 BFGS: 211 16:12:07 -428.491749 1.6119 BFGS: 212 16:12:07 -428.581613 1.6278 BFGS: 213 16:12:07 -428.674206 1.6407 BFGS: 214 16:12:07 -428.769731 1.6504 BFGS: 215 16:12:07 -428.868400 1.6568 BFGS: 216 16:12:07 -428.970429 1.6604 BFGS: 217 16:12:08 -429.076002 1.6616 BFGS: 218 16:12:08 -429.183804 1.6581 BFGS: 219 16:12:08 -429.292452 1.6513 BFGS: 220 16:12:08 -429.402063 1.6413 BFGS: 221 16:12:08 -429.512706 1.6282 BFGS: 222 16:12:08 -429.624379 1.6120 BFGS: 223 16:12:08 -429.736958 1.5928 BFGS: 224 16:12:08 -429.850315 1.5709 BFGS: 225 16:12:08 -429.963280 1.5114 BFGS: 226 16:12:09 -430.076925 1.4535 BFGS: 227 16:12:09 -430.192268 1.3996 BFGS: 228 16:12:09 -430.302044 1.3060 BFGS: 229 16:12:09 -430.434220 1.2452 BFGS: 230 16:12:09 -430.573864 1.2641 BFGS: 231 16:12:09 -430.714326 1.2700 BFGS: 232 16:12:09 -430.852566 1.2490 BFGS: 233 16:12:09 -430.987612 1.2138 BFGS: 234 16:12:09 -431.112696 1.1750 BFGS: 235 16:12:10 -431.226682 1.1380 BFGS: 236 16:12:10 -431.331670 1.1049 BFGS: 237 16:12:10 -431.429440 1.0763 BFGS: 238 16:12:10 -431.521130 1.0519 BFGS: 239 16:12:10 -431.607810 1.0291 BFGS: 240 16:12:10 -431.690561 1.0078 BFGS: 241 16:12:10 -431.770301 0.9913 BFGS: 242 16:12:10 -431.847706 0.9792 BFGS: 243 16:12:10 -431.923166 0.9665 BFGS: 244 16:12:10 -431.997165 0.9512 BFGS: 245 16:12:11 -432.069911 0.9375 BFGS: 246 16:12:11 -432.141306 0.9020 BFGS: 247 16:12:11 -432.210511 0.8689 BFGS: 248 16:12:11 -432.281038 0.8529 BFGS: 249 16:12:11 -432.351333 0.8368 BFGS: 250 16:12:11 -432.421290 0.8194 BFGS: 251 16:12:11 -432.491081 0.8008 BFGS: 252 16:12:11 -432.560883 0.7888 BFGS: 253 16:12:12 -432.630796 0.7969 BFGS: 254 16:12:12 -432.701042 0.8039 BFGS: 255 16:12:12 -432.768291 0.8253 BFGS: 256 16:12:12 -432.840572 0.8231 BFGS: 257 16:12:12 -432.913171 0.8274 BFGS: 258 16:12:12 -432.987077 0.8318 BFGS: 259 16:12:12 -433.062484 0.8355 BFGS: 260 16:12:12 -433.139954 0.8373 BFGS: 261 16:12:13 -433.219762 0.8372 BFGS: 262 16:12:13 -433.302216 0.8351 BFGS: 263 16:12:13 -433.388585 0.8314 BFGS: 264 16:12:13 -433.474681 0.8290 BFGS: 265 16:12:13 -433.557729 0.8304 BFGS: 266 16:12:13 -433.639433 0.8318 BFGS: 267 16:12:13 -433.721496 0.8343 BFGS: 268 16:12:13 -433.801690 0.8400 BFGS: 269 16:12:13 -433.881309 0.8488 BFGS: 270 16:12:13 -433.960926 0.8575 BFGS: 271 16:12:14 -434.040103 0.8660 BFGS: 272 16:12:14 -434.119196 0.8744 BFGS: 273 16:12:14 -434.199732 0.9138 BFGS: 274 16:12:14 -434.288633 0.9545 BFGS: 275 16:12:14 -434.383554 0.9963 BFGS: 276 16:12:14 -434.481235 1.0390 BFGS: 277 16:12:14 -434.576791 1.0824 BFGS: 278 16:12:15 -434.668678 1.1355 BFGS: 279 16:12:15 -434.758471 1.2206 BFGS: 280 16:12:15 -434.881425 1.2623 BFGS: 281 16:12:15 -434.986795 1.3585 BFGS: 282 16:12:16 -435.087846 1.4564 BFGS: 283 16:12:16 -435.186689 1.5534 BFGS: 284 16:12:16 -435.284274 1.6487 BFGS: 285 16:12:16 -435.381232 1.7414 BFGS: 286 16:12:16 -435.477879 1.8308 BFGS: 287 16:12:16 -435.574469 1.9161 BFGS: 288 16:12:17 -435.670883 1.9967 BFGS: 289 16:12:17 -435.767479 2.0720 BFGS: 290 16:12:17 -435.864585 2.1419 BFGS: 291 16:12:17 -435.962251 2.2042 BFGS: 292 16:12:17 -436.061062 2.2592 BFGS: 293 16:12:17 -436.161268 2.3048 BFGS: 294 16:12:17 -436.259985 2.3420 BFGS: 295 16:12:17 -436.361152 2.3678 BFGS: 296 16:12:18 -436.465279 2.3876 BFGS: 297 16:12:18 -436.572365 2.4022 BFGS: 298 16:12:18 -436.682076 2.4121 BFGS: 299 16:12:18 -436.795151 2.4183 BFGS: 300 16:12:18 -436.911828 2.4222 BFGS: 301 16:12:18 -437.031608 2.4234 BFGS: 302 16:12:18 -437.154658 2.4220 BFGS: 303 16:12:18 -437.281082 2.4186 BFGS: 304 16:12:18 -437.410752 2.4135 BFGS: 305 16:12:18 -437.543452 2.4070 BFGS: 306 16:12:19 -437.678881 2.3995 BFGS: 307 16:12:19 -437.816888 2.3907 BFGS: 308 16:12:19 -437.957361 2.3888 BFGS: 309 16:12:19 -438.100079 2.3927 BFGS: 310 16:12:19 -438.244880 2.3967 BFGS: 311 16:12:19 -438.391724 2.4016 BFGS: 312 16:12:19 -438.540017 2.4083 BFGS: 313 16:12:19 -438.690262 2.4040 BFGS: 314 16:12:20 -438.841903 2.3882 BFGS: 315 16:12:20 -438.995484 2.3762 BFGS: 316 16:12:20 -439.151193 2.3687 BFGS: 317 16:12:20 -439.309310 2.3636 BFGS: 318 16:12:20 -439.470359 2.3610 BFGS: 319 16:12:20 -439.634735 2.3610 BFGS: 320 16:12:20 -439.802095 2.3640 BFGS: 321 16:12:21 -439.972144 2.3714 BFGS: 322 16:12:21 -440.144838 2.3813 BFGS: 323 16:12:21 -440.320039 2.3934 BFGS: 324 16:12:21 -440.497502 2.4006 BFGS: 325 16:12:21 -440.677175 2.4060 BFGS: 326 16:12:21 -440.859450 2.4091 BFGS: 327 16:12:21 -441.044496 2.4091 BFGS: 328 16:12:21 -441.232216 2.4199 BFGS: 329 16:12:22 -441.422666 2.4631 BFGS: 330 16:12:22 -441.616113 2.5044 BFGS: 331 16:12:22 -441.813057 2.5435 BFGS: 332 16:12:22 -442.014179 2.5802 BFGS: 333 16:12:22 -442.218557 2.6153 BFGS: 334 16:12:22 -442.423856 2.6500 BFGS: 335 16:12:22 -442.629458 2.6843 BFGS: 336 16:12:23 -442.836935 2.7184 BFGS: 337 16:12:23 -443.046195 2.7521 BFGS: 338 16:12:23 -443.256847 2.7847 BFGS: 339 16:12:23 -443.468756 2.8160 BFGS: 340 16:12:23 -443.682225 2.8393 BFGS: 341 16:12:23 -443.897183 2.8609 BFGS: 342 16:12:23 -444.113943 2.8804 BFGS: 343 16:12:23 -444.333327 2.8970 BFGS: 344 16:12:24 -444.556245 2.9093 BFGS: 345 16:12:24 -444.784401 2.9176 BFGS: 346 16:12:24 -445.020144 2.9218 BFGS: 347 16:12:24 -445.266654 2.9211 BFGS: 348 16:12:24 -445.528195 2.9144 BFGS: 349 16:12:24 -445.806203 2.9016 BFGS: 350 16:12:24 -446.103760 2.8778 BFGS: 351 16:12:25 -446.424447 2.8429 BFGS: 352 16:12:25 -446.771104 2.7976 BFGS: 353 16:12:25 -447.146402 2.7403 BFGS: 354 16:12:25 -447.548924 2.6679 BFGS: 355 16:12:25 -447.982537 2.5848 BFGS: 356 16:12:25 -448.451326 2.4873 BFGS: 357 16:12:25 -448.951008 2.3838 BFGS: 358 16:12:25 -449.465233 2.2780 BFGS: 359 16:12:26 -449.935192 2.2038 BFGS: 360 16:12:26 -450.355193 2.1630 BFGS: 361 16:12:26 -450.739612 2.1247 BFGS: 362 16:12:26 -451.094561 2.0450 BFGS: 363 16:12:26 -451.420376 1.8900 BFGS: 364 16:12:27 -451.719635 1.6526 BFGS: 365 16:12:27 -452.050646 1.4655 BFGS: 366 16:12:27 -452.313579 1.4246 BFGS: 367 16:12:27 -452.547634 1.3791 BFGS: 368 16:12:27 -452.774147 1.3327 BFGS: 369 16:12:28 -452.993122 1.3700 BFGS: 370 16:12:28 -453.206418 1.4033 BFGS: 371 16:12:28 -453.414910 1.4282 BFGS: 372 16:12:28 -453.618816 1.4454 BFGS: 373 16:12:28 -453.818619 1.4546 BFGS: 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3.2421 BFGS: 5330 16:21:12 -459.164100 0.4893 BFGS: 5331 16:21:12 -459.172644 0.8712 BFGS: 5332 16:21:12 -459.168452 0.5689 BFGS: 5333 16:21:12 -459.176916 3.2417 BFGS: 5334 16:21:13 -459.164101 0.4893 BFGS: 5335 16:21:13 -459.172644 0.8713 BFGS: 5336 16:21:13 -459.168454 0.5690 BFGS: 5337 16:21:13 -459.176917 3.2429 BFGS: 5338 16:21:13 -459.164102 0.4894 BFGS: 5339 16:21:13 -459.172644 0.8713 BFGS: 5340 16:21:13 -459.168452 0.5689 BFGS: 5341 16:21:13 -459.176916 3.2411 BFGS: 5342 16:21:14 -459.164103 0.4894 BFGS: 5343 16:21:14 -459.172645 0.8714 BFGS: 5344 16:21:14 -459.168452 0.5689 BFGS: 5345 16:21:14 -459.176915 3.2399 BFGS: 5346 16:21:14 -459.164103 0.4894 BFGS: 5347 16:21:14 -459.172645 0.8714 BFGS: 5348 16:21:14 -459.168452 0.5689 BFGS: 5349 16:21:14 -459.176915 3.2399 BFGS: 5350 16:21:14 -459.164104 0.4894 BFGS: 5351 16:21:15 -459.172646 0.8715 BFGS: 5352 16:21:15 -459.168452 0.5689 BFGS: 5353 16:21:15 -459.176915 3.2393 BFGS: 5354 16:21:15 -459.164104 0.4894 BFGS: 5355 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0.8728 BFGS: 5432 16:21:22 -459.168451 0.5688 BFGS: 5433 16:21:22 -459.176910 3.2288 BFGS: 5434 16:21:22 -459.164120 0.4896 BFGS: 5435 16:21:22 -459.172655 0.8728 BFGS: 5436 16:21:22 -459.168448 0.5687 BFGS: 5437 16:21:22 -459.176909 3.2268 BFGS: 5438 16:21:22 -459.164120 0.4896 BFGS: 5439 16:21:22 -459.172655 0.8728 BFGS: 5440 16:21:22 -459.168448 0.5687 BFGS: 5441 16:21:22 -459.176909 3.2265 BFGS: 5442 16:21:23 -459.164122 0.4896 BFGS: 5443 16:21:23 -459.172656 0.8729 BFGS: 5444 16:21:23 -459.168448 0.5687 BFGS: 5445 16:21:23 -459.176908 3.2252 BFGS: 5446 16:21:23 -459.164122 0.4896 BFGS: 5447 16:21:23 -459.172657 0.8730 BFGS: 5448 16:21:23 -459.168448 0.5687 BFGS: 5449 16:21:23 -459.176908 3.2247 BFGS: 5450 16:21:23 -459.164124 0.4896 BFGS: 5451 16:21:23 -459.172657 0.8731 BFGS: 5452 16:21:23 -459.168448 0.5687 BFGS: 5453 16:21:23 -459.176908 3.2238 BFGS: 5454 16:21:23 -459.164124 0.4897 BFGS: 5455 16:21:23 -459.172658 0.8732 BFGS: 5456 16:21:23 -459.168448 0.5687 BFGS: 5457 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3.2179 BFGS: 5534 16:21:27 -459.164136 0.4898 BFGS: 5535 16:21:27 -459.172664 0.8740 BFGS: 5536 16:21:27 -459.168447 0.5686 BFGS: 5537 16:21:27 -459.176904 3.2165 BFGS: 5538 16:21:27 -459.164135 0.4898 BFGS: 5539 16:21:27 -459.172664 0.8740 BFGS: 5540 16:21:27 -459.168446 0.5686 BFGS: 5541 16:21:28 -459.176904 3.2155 BFGS: 5542 16:21:28 -459.164136 0.4898 BFGS: 5543 16:21:28 -459.172664 0.8741 BFGS: 5544 16:21:28 -459.168446 0.5686 BFGS: 5545 16:21:28 -459.176904 3.2150 BFGS: 5546 16:21:28 -459.164137 0.4898 BFGS: 5547 16:21:28 -459.172665 0.8742 BFGS: 5548 16:21:28 -459.168446 0.5686 BFGS: 5549 16:21:28 -459.176903 3.2146 BFGS: 5550 16:21:28 -459.164138 0.4898 BFGS: 5551 16:21:28 -459.172665 0.8742 BFGS: 5552 16:21:28 -459.168445 0.5685 BFGS: 5553 16:21:28 -459.176903 3.2133 BFGS: 5554 16:21:28 -459.164138 0.4898 BFGS: 5555 16:21:28 -459.172666 0.8743 BFGS: 5556 16:21:28 -459.168446 0.5686 BFGS: 5557 16:21:28 -459.176903 3.2137 BFGS: 5558 16:21:28 -459.164139 0.4899 BFGS: 5559 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16:21:31 -459.164146 0.4899 BFGS: 5611 16:21:31 -459.172671 0.8750 BFGS: 5612 16:21:31 -459.168444 0.5685 BFGS: 5613 16:21:31 -459.176900 3.2074 BFGS: 5614 16:21:31 -459.164146 0.4900 BFGS: 5615 16:21:31 -459.172671 0.8750 BFGS: 5616 16:21:31 -459.168443 0.5685 BFGS: 5617 16:21:31 -459.176899 3.2063 BFGS: 5618 16:21:31 -459.164146 0.4900 BFGS: 5619 16:21:31 -459.172671 0.8750 BFGS: 5620 16:21:31 -459.168443 0.5685 BFGS: 5621 16:21:31 -459.176899 3.2063 BFGS: 5622 16:21:31 -459.164147 0.4900 BFGS: 5623 16:21:31 -459.172671 0.8751 BFGS: 5624 16:21:31 -459.168443 0.5685 BFGS: 5625 16:21:31 -459.176899 3.2058 BFGS: 5626 16:21:31 -459.164147 0.4900 BFGS: 5627 16:21:31 -459.172671 0.8751 BFGS: 5628 16:21:31 -459.168443 0.5684 BFGS: 5629 16:21:31 -459.176899 3.2052 BFGS: 5630 16:21:31 -459.164150 0.4900 BFGS: 5631 16:21:31 -459.172673 0.8752 BFGS: 5632 16:21:31 -459.168444 0.5685 BFGS: 5633 16:21:31 -459.176899 3.2054 BFGS: 5634 16:21:31 -459.164148 0.4900 BFGS: 5635 16:21:32 -459.172672 0.8752 BFGS: 5636 16:21:32 -459.168443 0.5684 BFGS: 5637 16:21:32 -459.176899 3.2049 BFGS: 5638 16:21:32 -459.164148 0.4900 BFGS: 5639 16:21:32 -459.172672 0.8752 BFGS: 5640 16:21:32 -459.168442 0.5684 BFGS: 5641 16:21:32 -459.176898 3.2040 BFGS: 5642 16:21:32 -459.164149 0.4900 BFGS: 5643 16:21:32 -459.172673 0.8752 BFGS: 5644 16:21:32 -459.168441 0.5684 BFGS: 5645 16:21:32 -459.176898 3.2029 BFGS: 5646 16:21:32 -459.164150 0.4900 BFGS: 5647 16:21:32 -459.172673 0.8753 BFGS: 5648 16:21:32 -459.168442 0.5684 BFGS: 5649 16:21:32 -459.176898 3.2028 BFGS: 5650 16:21:32 -459.164149 0.4900 BFGS: 5651 16:21:32 -459.172673 0.8753 BFGS: 5652 16:21:32 -459.168441 0.5684 BFGS: 5653 16:21:32 -459.176898 3.2028 BFGS: 5654 16:21:32 -459.164150 0.4900 BFGS: 5655 16:21:32 -459.172673 0.8754 BFGS: 5656 16:21:32 -459.168442 0.5684 BFGS: 5657 16:21:32 -459.176898 3.2030 BFGS: 5658 16:21:32 -459.164151 0.4900 BFGS: 5659 16:21:32 -459.172674 0.8754 BFGS: 5660 16:21:32 -459.168444 0.5685 BFGS: 5661 16:21:32 -459.176898 3.2039 BFGS: 5662 16:21:32 -459.164150 0.4900 BFGS: 5663 16:21:32 -459.172673 0.8753 BFGS: 5664 16:21:33 -459.168442 0.5684 BFGS: 5665 16:21:33 -459.176898 3.2032 BFGS: 5666 16:21:33 -459.164150 0.4900 BFGS: 5667 16:21:33 -459.172673 0.8754 BFGS: 5668 16:21:33 -459.168443 0.5684 BFGS: 5669 16:21:33 -459.176898 3.2032 BFGS: 5670 16:21:33 -459.164152 0.4900 BFGS: 5671 16:21:33 -459.172674 0.8754 BFGS: 5672 16:21:33 -459.168443 0.5684 BFGS: 5673 16:21:33 -459.176898 3.2027 BFGS: 5674 16:21:33 -459.164153 0.4900 BFGS: 5675 16:21:33 -459.172674 0.8755 BFGS: 5676 16:21:33 -459.168442 0.5684 BFGS: 5677 16:21:33 -459.176897 3.2018 BFGS: 5678 16:21:33 -459.164152 0.4900 BFGS: 5679 16:21:33 -459.172674 0.8755 BFGS: 5680 16:21:33 -459.168442 0.5684 BFGS: 5681 16:21:33 -459.176897 3.2018 BFGS: 5682 16:21:33 -459.164152 0.4900 BFGS: 5683 16:21:33 -459.172674 0.8755 BFGS: 5684 16:21:33 -459.168442 0.5684 BFGS: 5685 16:21:33 -459.176897 3.2017 BFGS: 5686 16:21:33 -459.164154 0.4901 BFGS: 5687 16:21:33 -459.172675 0.8756 BFGS: 5688 16:21:33 -459.168441 0.5683 BFGS: 5689 16:21:34 -459.176896 3.1998 BFGS: 5690 16:21:34 -459.164155 0.4901 BFGS: 5691 16:21:34 -459.172676 0.8757 BFGS: 5692 16:21:34 -459.168441 0.5683 BFGS: 5693 16:21:34 -459.176896 3.1990 BFGS: 5694 16:21:34 -459.164155 0.4901 BFGS: 5695 16:21:34 -459.172676 0.8758 BFGS: 5696 16:21:34 -459.168441 0.5684 BFGS: 5697 16:21:34 -459.176896 3.1992 BFGS: 5698 16:21:34 -459.164156 0.4901 BFGS: 5699 16:21:34 -459.172676 0.8758 BFGS: 5700 16:21:34 -459.168441 0.5683 BFGS: 5701 16:21:34 -459.176896 3.1985 BFGS: 5702 16:21:34 -459.164155 0.4901 BFGS: 5703 16:21:34 -459.172676 0.8758 BFGS: 5704 16:21:34 -459.168440 0.5683 BFGS: 5705 16:21:34 -459.176896 3.1984 BFGS: 5706 16:21:34 -459.164157 0.4901 BFGS: 5707 16:21:34 -459.172677 0.8759 BFGS: 5708 16:21:34 -459.168441 0.5683 BFGS: 5709 16:21:34 -459.176895 3.1979 BFGS: 5710 16:21:34 -459.164157 0.4901 BFGS: 5711 16:21:34 -459.172677 0.8759 BFGS: 5712 16:21:35 -459.168440 0.5683 BFGS: 5713 16:21:35 -459.176895 3.1972 BFGS: 5714 16:21:35 -459.164158 0.4901 BFGS: 5715 16:21:35 -459.172678 0.8760 BFGS: 5716 16:21:35 -459.168440 0.5683 BFGS: 5717 16:21:35 -459.176895 3.1969 BFGS: 5718 16:21:35 -459.164159 0.4901 BFGS: 5719 16:21:35 -459.172678 0.8760 BFGS: 5720 16:21:35 -459.168439 0.5683 BFGS: 5721 16:21:35 -459.176894 3.1952 BFGS: 5722 16:21:35 -459.164158 0.4901 BFGS: 5723 16:21:35 -459.172678 0.8760 BFGS: 5724 16:21:35 -459.168440 0.5683 BFGS: 5725 16:21:35 -459.176895 3.1959 BFGS: 5726 16:21:35 -459.164159 0.4901 BFGS: 5727 16:21:35 -459.172679 0.8761 BFGS: 5728 16:21:35 -459.168439 0.5683 BFGS: 5729 16:21:35 -459.176894 3.1953 BFGS: 5730 16:21:35 -459.164160 0.4901 BFGS: 5731 16:21:35 -459.172679 0.8761 BFGS: 5732 16:21:35 -459.168439 0.5683 BFGS: 5733 16:21:35 -459.176894 3.1948 BFGS: 5734 16:21:35 -459.164160 0.4901 BFGS: 5735 16:21:36 -459.172679 0.8762 BFGS: 5736 16:21:36 -459.168440 0.5683 BFGS: 5737 16:21:36 -459.176894 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3.0623 BFGS: 8594 16:23:48 -459.164269 0.4915 BFGS: 8595 16:23:48 -459.172756 0.8870 BFGS: 8596 16:23:49 -459.168369 0.5657 BFGS: 8597 16:23:49 -459.176828 3.0627 BFGS: 8598 16:23:49 -459.164270 0.4915 BFGS: 8599 16:23:49 -459.172756 0.8870 BFGS: 8600 16:23:49 -459.168368 0.5657 BFGS: 8601 16:23:49 -459.176828 3.0620 BFGS: 8602 16:23:49 -459.164270 0.4915 BFGS: 8603 16:23:49 -459.172756 0.8870 BFGS: 8604 16:23:49 -459.168368 0.5657 BFGS: 8605 16:23:49 -459.176828 3.0621 BFGS: 8606 16:23:49 -459.164271 0.4915 BFGS: 8607 16:23:49 -459.172756 0.8871 BFGS: 8608 16:23:49 -459.168368 0.5657 BFGS: 8609 16:23:50 -459.176828 3.0618 BFGS: 8610 16:23:50 -459.164271 0.4915 BFGS: 8611 16:23:50 -459.172757 0.8871 BFGS: 8612 16:23:50 -459.168368 0.5657 BFGS: 8613 16:23:50 -459.176828 3.0616 BFGS: 8614 16:23:50 -459.164271 0.4915 BFGS: 8615 16:23:50 -459.172756 0.8871 BFGS: 8616 16:23:50 -459.168370 0.5657 BFGS: 8617 16:23:50 -459.176829 3.0630 BFGS: 8618 16:23:50 -459.164270 0.4915 BFGS: 8619 16:23:50 -459.172756 0.8870 BFGS: 8620 16:23:50 -459.168367 0.5656 BFGS: 8621 16:23:50 -459.176828 3.0612 BFGS: 8622 16:23:50 -459.164270 0.4915 BFGS: 8623 16:23:50 -459.172756 0.8871 BFGS: 8624 16:23:50 -459.168368 0.5656 BFGS: 8625 16:23:50 -459.176828 3.0615 BFGS: 8626 16:23:50 -459.164271 0.4915 BFGS: 8627 16:23:51 -459.172756 0.8871 BFGS: 8628 16:23:51 -459.168368 0.5657 BFGS: 8629 16:23:51 -459.176828 3.0619 BFGS: 8630 16:23:51 -459.164270 0.4915 BFGS: 8631 16:23:51 -459.172756 0.8871 BFGS: 8632 16:23:51 -459.168369 0.5657 BFGS: 8633 16:23:51 -459.176828 3.0623 BFGS: 8634 16:23:51 -459.164270 0.4915 BFGS: 8635 16:23:51 -459.172756 0.8870 BFGS: 8636 16:23:51 -459.168368 0.5657 BFGS: 8637 16:23:51 -459.176828 3.0618 BFGS: 8638 16:23:51 -459.164271 0.4915 BFGS: 8639 16:23:51 -459.172756 0.8871 BFGS: 8640 16:23:51 -459.168368 0.5657 BFGS: 8641 16:23:51 -459.176828 3.0616 BFGS: 8642 16:23:52 -459.164269 0.4915 BFGS: 8643 16:23:52 -459.172756 0.8870 BFGS: 8644 16:23:52 -459.168368 0.5656 BFGS: 8645 16:23:52 -459.176828 3.0619 BFGS: 8646 16:23:52 -459.164271 0.4915 BFGS: 8647 16:23:52 -459.172756 0.8871 BFGS: 8648 16:23:52 -459.168369 0.5657 BFGS: 8649 16:23:52 -459.176828 3.0622 BFGS: 8650 16:23:52 -459.164271 0.4915 BFGS: 8651 16:23:52 -459.172756 0.8871 BFGS: 8652 16:23:52 -459.168368 0.5657 BFGS: 8653 16:23:52 -459.176828 3.0619 BFGS: 8654 16:23:52 -459.164270 0.4915 BFGS: 8655 16:23:52 -459.172756 0.8871 BFGS: 8656 16:23:52 -459.168368 0.5657 BFGS: 8657 16:23:52 -459.176828 3.0620 BFGS: 8658 16:23:52 -459.164270 0.4915 BFGS: 8659 16:23:52 -459.172756 0.8871 BFGS: 8660 16:23:53 -459.168368 0.5657 BFGS: 8661 16:23:53 -459.176828 3.0618 BFGS: 8662 16:23:53 -459.164271 0.4915 BFGS: 8663 16:23:53 -459.172757 0.8871 BFGS: 8664 16:23:53 -459.168367 0.5656 BFGS: 8665 16:23:53 -459.176827 3.0606 BFGS: 8666 16:23:53 -459.164272 0.4915 BFGS: 8667 16:23:53 -459.172757 0.8872 BFGS: 8668 16:23:53 -459.168368 0.5657 BFGS: 8669 16:23:53 -459.176828 3.0610 BFGS: 8670 16:23:53 -459.164271 0.4915 BFGS: 8671 16:23:53 -459.172757 0.8871 BFGS: 8672 16:23:53 -459.168369 0.5657 BFGS: 8673 16:23:53 -459.176828 3.0620 BFGS: 8674 16:23:53 -459.164271 0.4915 BFGS: 8675 16:23:53 -459.172757 0.8871 BFGS: 8676 16:23:53 -459.168368 0.5656 BFGS: 8677 16:23:53 -459.176828 3.0612 BFGS: 8678 16:23:53 -459.164271 0.4915 BFGS: 8679 16:23:53 -459.172757 0.8871 BFGS: 8680 16:23:54 -459.168368 0.5656 BFGS: 8681 16:23:54 -459.176828 3.0611 BFGS: 8682 16:23:54 -459.164272 0.4915 BFGS: 8683 16:23:54 -459.172757 0.8872 BFGS: 8684 16:23:54 -459.168370 0.5657 BFGS: 8685 16:23:54 -459.176828 3.0625 BFGS: 8686 16:23:54 -459.164269 0.4915 BFGS: 8687 16:23:54 -459.172756 0.8870 BFGS: 8688 16:23:54 -459.168369 0.5657 BFGS: 8689 16:23:54 -459.176829 3.0629 BFGS: 8690 16:23:54 -459.164270 0.4915 BFGS: 8691 16:23:54 -459.172756 0.8870 BFGS: 8692 16:23:54 -459.168369 0.5657 BFGS: 8693 16:23:54 -459.176829 3.0631 BFGS: 8694 16:23:54 -459.164270 0.4915 BFGS: 8695 16:23:54 -459.172756 0.8870 BFGS: 8696 16:23:54 -459.168369 0.5657 BFGS: 8697 16:23:55 -459.176828 3.0626 BFGS: 8698 16:23:55 -459.164268 0.4915 BFGS: 8699 16:23:55 -459.172755 0.8869 BFGS: 8700 16:23:55 -459.168370 0.5657 BFGS: 8701 16:23:55 -459.176829 3.0641 BFGS: 8702 16:23:55 -459.164270 0.4915 BFGS: 8703 16:23:55 -459.172755 0.8870 BFGS: 8704 16:23:55 -459.168369 0.5657 BFGS: 8705 16:23:55 -459.176829 3.0634 BFGS: 8706 16:23:55 -459.164269 0.4915 BFGS: 8707 16:23:55 -459.172755 0.8870 BFGS: 8708 16:23:55 -459.168370 0.5657 BFGS: 8709 16:23:55 -459.176829 3.0636 BFGS: 8710 16:23:55 -459.164269 0.4915 BFGS: 8711 16:23:55 -459.172755 0.8869 BFGS: 8712 16:23:55 -459.168369 0.5657 BFGS: 8713 16:23:55 -459.176829 3.0635 BFGS: 8714 16:23:55 -459.164270 0.4915 BFGS: 8715 16:23:55 -459.172756 0.8870 BFGS: 8716 16:23:55 -459.168368 0.5657 BFGS: 8717 16:23:55 -459.176828 3.0624 BFGS: 8718 16:23:55 -459.164270 0.4915 BFGS: 8719 16:23:55 -459.172756 0.8870 BFGS: 8720 16:23:56 -459.168369 0.5657 BFGS: 8721 16:23:56 -459.176829 3.0629 BFGS: 8722 16:23:56 -459.164270 0.4915 BFGS: 8723 16:23:56 -459.172756 0.8870 BFGS: 8724 16:23:56 -459.168369 0.5657 BFGS: 8725 16:23:56 -459.176828 3.0625 BFGS: 8726 16:23:56 -459.164270 0.4915 BFGS: 8727 16:23:56 -459.172756 0.8870 BFGS: 8728 16:23:56 -459.168368 0.5657 BFGS: 8729 16:23:56 -459.176828 3.0620 BFGS: 8730 16:23:56 -459.164270 0.4915 BFGS: 8731 16:23:56 -459.172756 0.8871 BFGS: 8732 16:23:56 -459.168369 0.5657 BFGS: 8733 16:23:56 -459.176829 3.0628 BFGS: 8734 16:23:56 -459.164270 0.4915 BFGS: 8735 16:23:56 -459.172756 0.8870 BFGS: 8736 16:23:56 -459.168366 0.5656 BFGS: 8737 16:23:56 -459.176827 3.0608 BFGS: 8738 16:23:56 -459.164271 0.4915 BFGS: 8739 16:23:56 -459.172757 0.8871 BFGS: 8740 16:23:56 -459.168368 0.5657 BFGS: 8741 16:23:56 -459.176828 3.0613 BFGS: 8742 16:23:56 -459.164271 0.4915 BFGS: 8743 16:23:56 -459.172757 0.8871 BFGS: 8744 16:23:57 -459.168368 0.5657 BFGS: 8745 16:23:57 -459.176828 3.0616 BFGS: 8746 16:23:57 -459.164272 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3.0595 BFGS: 8798 16:24:01 -459.164273 0.4915 BFGS: 8799 16:24:01 -459.172758 0.8873 BFGS: 8800 16:24:01 -459.168367 0.5656 BFGS: 8801 16:24:01 -459.176827 3.0597 BFGS: 8802 16:24:02 -459.164272 0.4915 BFGS: 8803 16:24:02 -459.172757 0.8872 BFGS: 8804 16:24:02 -459.168367 0.5656 BFGS: 8805 16:24:02 -459.176827 3.0595 BFGS: 8806 16:24:02 -459.164272 0.4915 BFGS: 8807 16:24:02 -459.172758 0.8873 BFGS: 8808 16:24:02 -459.168367 0.5656 BFGS: 8809 16:24:02 -459.176827 3.0595 BFGS: 8810 16:24:02 -459.164272 0.4915 BFGS: 8811 16:24:02 -459.172757 0.8872 BFGS: 8812 16:24:02 -459.168367 0.5656 BFGS: 8813 16:24:02 -459.176827 3.0599 BFGS: 8814 16:24:02 -459.164272 0.4915 BFGS: 8815 16:24:03 -459.172757 0.8872 BFGS: 8816 16:24:03 -459.168367 0.5656 BFGS: 8817 16:24:03 -459.176827 3.0597 BFGS: 8818 16:24:03 -459.164272 0.4915 BFGS: 8819 16:24:03 -459.172757 0.8872 BFGS: 8820 16:24:03 -459.168367 0.5656 BFGS: 8821 16:24:03 -459.176827 3.0599 BFGS: 8822 16:24:04 -459.164272 0.4915 BFGS: 8823 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3.0484 BFGS: 9614 16:24:57 -459.164281 0.4916 BFGS: 9615 16:24:57 -459.172764 0.8882 BFGS: 9616 16:24:57 -459.168361 0.5654 BFGS: 9617 16:24:57 -459.176821 3.0487 BFGS: 9618 16:24:57 -459.164282 0.4916 BFGS: 9619 16:24:57 -459.172764 0.8882 BFGS: 9620 16:24:57 -459.168361 0.5654 BFGS: 9621 16:24:58 -459.176822 3.0489 BFGS: 9622 16:24:58 -459.164282 0.4916 BFGS: 9623 16:24:58 -459.172764 0.8882 BFGS: 9624 16:24:58 -459.168362 0.5654 BFGS: 9625 16:24:58 -459.176822 3.0492 BFGS: 9626 16:24:58 -459.164282 0.4916 BFGS: 9627 16:24:58 -459.172764 0.8883 BFGS: 9628 16:24:58 -459.168362 0.5654 BFGS: 9629 16:24:58 -459.176822 3.0491 BFGS: 9630 16:24:58 -459.164282 0.4916 BFGS: 9631 16:24:58 -459.172764 0.8883 BFGS: 9632 16:24:58 -459.168361 0.5654 BFGS: 9633 16:24:58 -459.176821 3.0487 BFGS: 9634 16:24:58 -459.164283 0.4916 BFGS: 9635 16:24:58 -459.172764 0.8883 BFGS: 9636 16:24:58 -459.168360 0.5653 BFGS: 9637 16:24:58 -459.176821 3.0473 BFGS: 9638 16:24:59 -459.164281 0.4916 BFGS: 9639 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0.5653 BFGS: 9665 16:25:00 -459.176820 3.0465 BFGS: 9666 16:25:00 -459.164283 0.4917 BFGS: 9667 16:25:01 -459.172765 0.8884 BFGS: 9668 16:25:01 -459.168359 0.5653 BFGS: 9669 16:25:01 -459.176820 3.0464 BFGS: 9670 16:25:01 -459.164283 0.4917 BFGS: 9671 16:25:01 -459.172765 0.8884 BFGS: 9672 16:25:01 -459.168360 0.5654 BFGS: 9673 16:25:01 -459.176821 3.0471 BFGS: 9674 16:25:01 -459.164283 0.4916 BFGS: 9675 16:25:01 -459.172765 0.8883 BFGS: 9676 16:25:01 -459.168361 0.5654 BFGS: 9677 16:25:01 -459.176821 3.0475 BFGS: 9678 16:25:02 -459.164282 0.4916 BFGS: 9679 16:25:02 -459.172764 0.8883 BFGS: 9680 16:25:02 -459.168361 0.5654 BFGS: 9681 16:25:02 -459.176821 3.0480 BFGS: 9682 16:25:02 -459.164282 0.4916 BFGS: 9683 16:25:02 -459.172764 0.8883 BFGS: 9684 16:25:02 -459.168361 0.5654 BFGS: 9685 16:25:02 -459.176821 3.0481 BFGS: 9686 16:25:02 -459.164282 0.4916 BFGS: 9687 16:25:02 -459.172764 0.8883 BFGS: 9688 16:25:02 -459.168361 0.5654 BFGS: 9689 16:25:03 -459.176821 3.0479 BFGS: 9690 16:25:03 -459.164283 0.4917 BFGS: 9691 16:25:03 -459.172765 0.8883 BFGS: 9692 16:25:03 -459.168361 0.5654 BFGS: 9693 16:25:03 -459.176821 3.0477 BFGS: 9694 16:25:03 -459.164283 0.4917 BFGS: 9695 16:25:03 -459.172765 0.8883 BFGS: 9696 16:25:03 -459.168360 0.5654 BFGS: 9697 16:25:03 -459.176821 3.0472 BFGS: 9698 16:25:03 -459.164283 0.4917 BFGS: 9699 16:25:03 -459.172765 0.8883 BFGS: 9700 16:25:03 -459.168360 0.5654 BFGS: 9701 16:25:04 -459.176821 3.0471 BFGS: 9702 16:25:04 -459.164283 0.4917 BFGS: 9703 16:25:04 -459.172765 0.8884 BFGS: 9704 16:25:04 -459.168360 0.5654 BFGS: 9705 16:25:04 -459.176821 3.0468 BFGS: 9706 16:25:04 -459.164284 0.4917 BFGS: 9707 16:25:04 -459.172765 0.8884 BFGS: 9708 16:25:04 -459.168359 0.5653 BFGS: 9709 16:25:04 -459.176820 3.0462 BFGS: 9710 16:25:04 -459.164283 0.4917 BFGS: 9711 16:25:04 -459.172765 0.8884 BFGS: 9712 16:25:04 -459.168359 0.5653 BFGS: 9713 16:25:05 -459.176820 3.0460 BFGS: 9714 16:25:05 -459.164283 0.4917 BFGS: 9715 16:25:05 -459.172765 0.8884 BFGS: 9716 16:25:05 -459.168360 0.5653 BFGS: 9717 16:25:05 -459.176820 3.0466 BFGS: 9718 16:25:05 -459.164284 0.4917 BFGS: 9719 16:25:05 -459.172765 0.8884 BFGS: 9720 16:25:05 -459.168359 0.5653 BFGS: 9721 16:25:06 -459.176820 3.0457 BFGS: 9722 16:25:06 -459.164284 0.4917 BFGS: 9723 16:25:06 -459.172765 0.8885 BFGS: 9724 16:25:06 -459.168360 0.5653 BFGS: 9725 16:25:06 -459.176820 3.0462 BFGS: 9726 16:25:06 -459.164283 0.4917 BFGS: 9727 16:25:06 -459.172765 0.8884 BFGS: 9728 16:25:07 -459.168361 0.5654 BFGS: 9729 16:25:07 -459.176821 3.0472 BFGS: 9730 16:25:07 -459.164283 0.4917 BFGS: 9731 16:25:07 -459.172765 0.8884 BFGS: 9732 16:25:07 -459.168360 0.5654 BFGS: 9733 16:25:07 -459.176821 3.0473 BFGS: 9734 16:25:07 -459.164284 0.4917 BFGS: 9735 16:25:08 -459.172765 0.8884 BFGS: 9736 16:25:08 -459.168360 0.5653 BFGS: 9737 16:25:08 -459.176820 3.0465 BFGS: 9738 16:25:08 -459.164284 0.4917 BFGS: 9739 16:25:08 -459.172765 0.8884 BFGS: 9740 16:25:08 -459.168358 0.5653 BFGS: 9741 16:25:08 -459.176819 3.0446 BFGS: 9742 16:25:08 -459.164286 0.4917 BFGS: 9743 16:25:08 -459.172767 0.8886 BFGS: 9744 16:25:08 -459.168358 0.5653 BFGS: 9745 16:25:09 -459.176819 3.0441 BFGS: 9746 16:25:09 -459.164285 0.4917 BFGS: 9747 16:25:09 -459.172766 0.8886 BFGS: 9748 16:25:09 -459.168359 0.5653 BFGS: 9749 16:25:09 -459.176819 3.0443 BFGS: 9750 16:25:09 -459.164284 0.4917 BFGS: 9751 16:25:09 -459.172766 0.8886 BFGS: 9752 16:25:10 -459.168359 0.5653 BFGS: 9753 16:25:10 -459.176820 3.0452 BFGS: 9754 16:25:10 -459.164284 0.4917 BFGS: 9755 16:25:10 -459.172766 0.8885 BFGS: 9756 16:25:10 -459.168360 0.5654 BFGS: 9757 16:25:10 -459.176820 3.0463 BFGS: 9758 16:25:11 -459.164285 0.4917 BFGS: 9759 16:25:11 -459.172766 0.8885 BFGS: 9760 16:25:11 -459.168360 0.5653 BFGS: 9761 16:25:11 -459.176820 3.0459 BFGS: 9762 16:25:11 -459.164284 0.4917 BFGS: 9763 16:25:11 -459.172765 0.8885 BFGS: 9764 16:25:12 -459.168360 0.5653 BFGS: 9765 16:25:12 -459.176820 3.0459 BFGS: 9766 16:25:12 -459.164284 0.4917 BFGS: 9767 16:25:12 -459.172765 0.8884 BFGS: 9768 16:25:12 -459.168360 0.5653 BFGS: 9769 16:25:13 -459.176820 3.0463 BFGS: 9770 16:25:13 -459.164283 0.4917 BFGS: 9771 16:25:13 -459.172765 0.8884 BFGS: 9772 16:25:13 -459.168361 0.5654 BFGS: 9773 16:25:13 -459.176821 3.0472 BFGS: 9774 16:25:13 -459.164283 0.4917 BFGS: 9775 16:25:14 -459.172765 0.8884 BFGS: 9776 16:25:14 -459.168360 0.5654 BFGS: 9777 16:25:14 -459.176821 3.0470 BFGS: 9778 16:25:14 -459.164282 0.4916 BFGS: 9779 16:25:14 -459.172764 0.8883 BFGS: 9780 16:25:14 -459.168361 0.5654 BFGS: 9781 16:25:14 -459.176821 3.0478 BFGS: 9782 16:25:15 -459.164283 0.4917 BFGS: 9783 16:25:15 -459.172765 0.8884 BFGS: 9784 16:25:15 -459.168361 0.5654 BFGS: 9785 16:25:15 -459.176821 3.0476 BFGS: 9786 16:25:15 -459.164282 0.4917 BFGS: 9787 16:25:15 -459.172764 0.8883 BFGS: 9788 16:25:16 -459.168362 0.5654 BFGS: 9789 16:25:16 -459.176822 3.0487 BFGS: 9790 16:25:16 -459.164282 0.4916 BFGS: 9791 16:25:16 -459.172764 0.8883 BFGS: 9792 16:25:16 -459.168361 0.5654 BFGS: 9793 16:25:16 -459.176821 3.0482 BFGS: 9794 16:25:17 -459.164283 0.4917 BFGS: 9795 16:25:17 -459.172765 0.8884 BFGS: 9796 16:25:17 -459.168361 0.5654 BFGS: 9797 16:25:17 -459.176821 3.0476 BFGS: 9798 16:25:17 -459.164284 0.4917 BFGS: 9799 16:25:18 -459.172765 0.8884 BFGS: 9800 16:25:18 -459.168360 0.5654 BFGS: 9801 16:25:18 -459.176821 3.0471 BFGS: 9802 16:25:18 -459.164283 0.4917 BFGS: 9803 16:25:18 -459.172765 0.8884 BFGS: 9804 16:25:18 -459.168362 0.5654 BFGS: 9805 16:25:18 -459.176821 3.0484 BFGS: 9806 16:25:19 -459.164283 0.4917 BFGS: 9807 16:25:19 -459.172765 0.8883 BFGS: 9808 16:25:19 -459.168361 0.5654 BFGS: 9809 16:25:19 -459.176821 3.0479 BFGS: 9810 16:25:19 -459.164284 0.4917 BFGS: 9811 16:25:19 -459.172765 0.8884 BFGS: 9812 16:25:20 -459.168360 0.5654 BFGS: 9813 16:25:20 -459.176821 3.0468 BFGS: 9814 16:25:20 -459.164283 0.4917 BFGS: 9815 16:25:20 -459.172765 0.8884 BFGS: 9816 16:25:20 -459.168360 0.5654 BFGS: 9817 16:25:20 -459.176821 3.0469 BFGS: 9818 16:25:20 -459.164286 0.4917 BFGS: 9819 16:25:20 -459.172766 0.8885 BFGS: 9820 16:25:21 -459.168359 0.5653 BFGS: 9821 16:25:21 -459.176820 3.0450 BFGS: 9822 16:25:21 -459.164284 0.4917 BFGS: 9823 16:25:21 -459.172766 0.8885 BFGS: 9824 16:25:21 -459.168360 0.5653 BFGS: 9825 16:25:21 -459.176820 3.0457 BFGS: 9826 16:25:21 -459.164284 0.4917 BFGS: 9827 16:25:22 -459.172766 0.8885 BFGS: 9828 16:25:22 -459.168359 0.5653 BFGS: 9829 16:25:22 -459.176820 3.0456 BFGS: 9830 16:25:22 -459.164284 0.4917 BFGS: 9831 16:25:22 -459.172765 0.8885 BFGS: 9832 16:25:22 -459.168360 0.5654 BFGS: 9833 16:25:23 -459.176820 3.0463 BFGS: 9834 16:25:23 -459.164284 0.4917 BFGS: 9835 16:25:23 -459.172765 0.8885 BFGS: 9836 16:25:23 -459.168360 0.5653 BFGS: 9837 16:25:23 -459.176820 3.0463 BFGS: 9838 16:25:24 -459.164284 0.4917 BFGS: 9839 16:25:24 -459.172765 0.8884 BFGS: 9840 16:25:24 -459.168361 0.5654 BFGS: 9841 16:25:24 -459.176821 3.0469 BFGS: 9842 16:25:24 -459.164282 0.4917 BFGS: 9843 16:25:24 -459.172765 0.8883 BFGS: 9844 16:25:24 -459.168360 0.5654 BFGS: 9845 16:25:24 -459.176821 3.0471 BFGS: 9846 16:25:25 -459.164283 0.4917 BFGS: 9847 16:25:25 -459.172765 0.8884 BFGS: 9848 16:25:25 -459.168360 0.5653 BFGS: 9849 16:25:25 -459.176821 3.0468 BFGS: 9850 16:25:25 -459.164284 0.4917 BFGS: 9851 16:25:25 -459.172765 0.8884 BFGS: 9852 16:25:25 -459.168361 0.5654 BFGS: 9853 16:25:26 -459.176821 3.0475 BFGS: 9854 16:25:26 -459.164284 0.4917 BFGS: 9855 16:25:26 -459.172765 0.8884 BFGS: 9856 16:25:26 -459.168361 0.5654 BFGS: 9857 16:25:26 -459.176821 3.0474 BFGS: 9858 16:25:26 -459.164284 0.4917 BFGS: 9859 16:25:26 -459.172765 0.8884 BFGS: 9860 16:25:26 -459.168360 0.5654 BFGS: 9861 16:25:26 -459.176821 3.0469 BFGS: 9862 16:25:26 -459.164284 0.4917 BFGS: 9863 16:25:27 -459.172765 0.8884 BFGS: 9864 16:25:27 -459.168360 0.5654 BFGS: 9865 16:25:27 -459.176820 3.0465 BFGS: 9866 16:25:27 -459.164283 0.4917 BFGS: 9867 16:25:27 -459.172765 0.8884 BFGS: 9868 16:25:27 -459.168360 0.5654 BFGS: 9869 16:25:27 -459.176821 3.0469 BFGS: 9870 16:25:27 -459.164284 0.4917 BFGS: 9871 16:25:27 -459.172765 0.8885 BFGS: 9872 16:25:28 -459.168360 0.5653 BFGS: 9873 16:25:28 -459.176820 3.0462 BFGS: 9874 16:25:28 -459.164284 0.4917 BFGS: 9875 16:25:28 -459.172766 0.8885 BFGS: 9876 16:25:28 -459.168361 0.5654 BFGS: 9877 16:25:28 -459.176821 3.0467 BFGS: 9878 16:25:28 -459.164284 0.4917 BFGS: 9879 16:25:28 -459.172765 0.8884 BFGS: 9880 16:25:28 -459.168359 0.5653 BFGS: 9881 16:25:28 -459.176820 3.0460 BFGS: 9882 16:25:28 -459.164284 0.4917 BFGS: 9883 16:25:29 -459.172765 0.8885 BFGS: 9884 16:25:29 -459.168359 0.5653 BFGS: 9885 16:25:29 -459.176820 3.0456 BFGS: 9886 16:25:29 -459.164284 0.4917 BFGS: 9887 16:25:29 -459.172766 0.8885 BFGS: 9888 16:25:29 -459.168359 0.5653 BFGS: 9889 16:25:29 -459.176820 3.0456 BFGS: 9890 16:25:29 -459.164286 0.4917 BFGS: 9891 16:25:29 -459.172766 0.8886 BFGS: 9892 16:25:30 -459.168360 0.5653 BFGS: 9893 16:25:30 -459.176820 3.0454 BFGS: 9894 16:25:30 -459.164285 0.4917 BFGS: 9895 16:25:30 -459.172766 0.8885 BFGS: 9896 16:25:30 -459.168360 0.5653 BFGS: 9897 16:25:30 -459.176820 3.0456 BFGS: 9898 16:25:30 -459.164283 0.4917 BFGS: 9899 16:25:30 -459.172765 0.8885 BFGS: 9900 16:25:30 -459.168358 0.5653 BFGS: 9901 16:25:31 -459.176820 3.0448 BFGS: 9902 16:25:31 -459.164285 0.4917 BFGS: 9903 16:25:31 -459.172766 0.8886 BFGS: 9904 16:25:31 -459.168360 0.5653 BFGS: 9905 16:25:31 -459.176820 3.0455 BFGS: 9906 16:25:31 -459.164285 0.4917 BFGS: 9907 16:25:31 -459.172766 0.8885 BFGS: 9908 16:25:32 -459.168360 0.5653 BFGS: 9909 16:25:32 -459.176820 3.0456 BFGS: 9910 16:25:32 -459.164285 0.4917 BFGS: 9911 16:25:32 -459.172766 0.8885 BFGS: 9912 16:25:32 -459.168359 0.5653 BFGS: 9913 16:25:32 -459.176820 3.0451 BFGS: 9914 16:25:33 -459.164284 0.4917 BFGS: 9915 16:25:33 -459.172766 0.8885 BFGS: 9916 16:25:33 -459.168358 0.5653 BFGS: 9917 16:25:33 -459.176820 3.0448 BFGS: 9918 16:25:33 -459.164285 0.4917 BFGS: 9919 16:25:33 -459.172766 0.8886 BFGS: 9920 16:25:34 -459.168359 0.5653 BFGS: 9921 16:25:34 -459.176819 3.0446 BFGS: 9922 16:25:34 -459.164284 0.4917 BFGS: 9923 16:25:34 -459.172766 0.8885 BFGS: 9924 16:25:34 -459.168359 0.5653 BFGS: 9925 16:25:34 -459.176820 3.0453 BFGS: 9926 16:25:34 -459.164284 0.4917 BFGS: 9927 16:25:34 -459.172766 0.8885 BFGS: 9928 16:25:34 -459.168360 0.5653 BFGS: 9929 16:25:35 -459.176820 3.0459 BFGS: 9930 16:25:35 -459.164284 0.4917 BFGS: 9931 16:25:35 -459.172766 0.8885 BFGS: 9932 16:25:35 -459.168361 0.5654 BFGS: 9933 16:25:35 -459.176821 3.0470 BFGS: 9934 16:25:35 -459.164283 0.4917 BFGS: 9935 16:25:35 -459.172765 0.8884 BFGS: 9936 16:25:35 -459.168360 0.5654 BFGS: 9937 16:25:36 -459.176821 3.0468 BFGS: 9938 16:25:36 -459.164285 0.4917 BFGS: 9939 16:25:36 -459.172766 0.8885 BFGS: 9940 16:25:36 -459.168360 0.5653 BFGS: 9941 16:25:36 -459.176820 3.0460 BFGS: 9942 16:25:36 -459.164284 0.4917 BFGS: 9943 16:25:36 -459.172766 0.8885 BFGS: 9944 16:25:36 -459.168360 0.5654 BFGS: 9945 16:25:37 -459.176820 3.0464 BFGS: 9946 16:25:37 -459.164284 0.4917 BFGS: 9947 16:25:37 -459.172765 0.8885 BFGS: 9948 16:25:37 -459.168359 0.5653 BFGS: 9949 16:25:37 -459.176820 3.0459 BFGS: 9950 16:25:37 -459.164285 0.4917 BFGS: 9951 16:25:37 -459.172766 0.8885 BFGS: 9952 16:25:38 -459.168359 0.5653 BFGS: 9953 16:25:38 -459.176820 3.0453 BFGS: 9954 16:25:38 -459.164285 0.4917 BFGS: 9955 16:25:38 -459.172766 0.8886 BFGS: 9956 16:25:38 -459.168359 0.5653 BFGS: 9957 16:25:38 -459.176820 3.0453 BFGS: 9958 16:25:39 -459.164285 0.4917 BFGS: 9959 16:25:39 -459.172766 0.8885 BFGS: 9960 16:25:39 -459.168361 0.5654 BFGS: 9961 16:25:39 -459.176820 3.0465 BFGS: 9962 16:25:39 -459.164284 0.4917 BFGS: 9963 16:25:39 -459.172765 0.8885 BFGS: 9964 16:25:39 -459.168359 0.5653 BFGS: 9965 16:25:39 -459.176820 3.0458 BFGS: 9966 16:25:39 -459.164284 0.4917 BFGS: 9967 16:25:39 -459.172766 0.8885 BFGS: 9968 16:25:40 -459.168358 0.5653 BFGS: 9969 16:25:40 -459.176819 3.0443 BFGS: 9970 16:25:40 -459.164285 0.4917 BFGS: 9971 16:25:40 -459.172766 0.8886 BFGS: 9972 16:25:40 -459.168358 0.5653 BFGS: 9973 16:25:40 -459.176819 3.0440 BFGS: 9974 16:25:40 -459.164285 0.4917 BFGS: 9975 16:25:40 -459.172766 0.8886 BFGS: 9976 16:25:40 -459.168360 0.5653 BFGS: 9977 16:25:40 -459.176820 3.0451 BFGS: 9978 16:25:40 -459.164285 0.4917 BFGS: 9979 16:25:41 -459.172766 0.8886 BFGS: 9980 16:25:41 -459.168360 0.5653 BFGS: 9981 16:25:41 -459.176820 3.0455 BFGS: 9982 16:25:41 -459.164285 0.4917 BFGS: 9983 16:25:41 -459.172766 0.8885 BFGS: 9984 16:25:41 -459.168359 0.5653 BFGS: 9985 16:25:41 -459.176820 3.0450 BFGS: 9986 16:25:41 -459.164285 0.4917 BFGS: 9987 16:25:41 -459.172766 0.8886 BFGS: 9988 16:25:41 -459.168360 0.5653 BFGS: 9989 16:25:41 -459.176820 3.0454 BFGS: 9990 16:25:41 -459.164285 0.4917 BFGS: 9991 16:25:42 -459.172766 0.8885 BFGS: 9992 16:25:42 -459.168360 0.5654 BFGS: 9993 16:25:42 -459.176820 3.0459 BFGS: 9994 16:25:42 -459.164286 0.4917 BFGS: 9995 16:25:42 -459.172766 0.8886 BFGS: 9996 16:25:42 -459.168359 0.5653 BFGS: 9997 16:25:42 -459.176819 3.0446 BFGS: 9998 16:25:42 -459.164285 0.4917 BFGS: 9999 16:25:42 -459.172766 0.8886 BFGS: 10000 16:25:42 -459.168358 0.5653 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.4666849377523883 eV/Angstrom Maximum stress component: 0.003207983241333743 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.14091204e-01 3.55210391e-25 1.43703224e-02] [7.85908796e-01 6.83272387e-25 9.85629678e-01] [7.14091204e-01 5.00000000e-01 1.43703224e-02] [2.85908796e-01 5.00000000e-01 9.85629678e-01] [3.61663650e-01 3.40481338e-25 1.30057233e-01] [6.38336350e-01 0.00000000e+00 8.69942767e-01] [8.61663650e-01 5.00000000e-01 1.30057233e-01] [1.38336350e-01 5.00000000e-01 8.69942767e-01] [4.20717922e-01 0.00000000e+00 2.74420733e-01] [5.79282078e-01 1.12508688e-25 7.25579267e-01] [9.20717922e-01 5.00000000e-01 2.74420733e-01] [7.92820782e-02 5.00000000e-01 7.25579267e-01] [4.64888942e-01 2.74727914e-31 4.22767606e-01] [5.35111058e-01 0.00000000e+00 5.77232394e-01] [9.64888942e-01 5.00000000e-01 4.22767606e-01] [3.51110579e-02 5.00000000e-01 5.77232394e-01] [8.16702355e-01 7.89448028e-31 4.77355463e-01] [1.83297645e-01 0.00000000e+00 5.22644537e-01] [3.16702355e-01 5.00000000e-01 4.77355463e-01] [6.83297645e-01 5.00000000e-01 5.22644537e-01] [8.80084537e-01 0.00000000e+00 6.34879290e-01] [1.19915463e-01 5.52613620e-32 3.65120710e-01] [3.80084537e-01 5.00000000e-01 6.34879290e-01] [6.19915463e-01 5.00000000e-01 3.65120710e-01] [2.24047924e-01 0.00000000e+00 6.76906054e-01] [7.75952076e-01 0.00000000e+00 3.23093946e-01] [7.24047924e-01 5.00000000e-01 6.76906054e-01] [2.75952076e-01 5.00000000e-01 3.23093946e-01] [9.36422919e-01 0.00000000e+00 7.79785526e-01] [6.35770809e-02 7.73659068e-32 2.20214474e-01] [4.36422919e-01 5.00000000e-01 7.79785526e-01] [5.63577081e-01 5.00000000e-01 2.20214474e-01] [9.89749888e-01 0.00000000e+00 9.15344616e-01] [1.02501119e-02 6.71030824e-32 8.46553836e-02] [4.89749888e-01 5.00000000e-01 9.15344616e-01] [5.10250112e-01 5.00000000e-01 8.46553836e-02] [2.91834693e-01 4.07355183e-31 8.30569844e-01] [7.08165307e-01 1.16838308e-31 1.69430156e-01] [7.91834693e-01 5.00000000e-01 8.30569844e-01] [2.08165307e-01 5.00000000e-01 1.69430156e-01] [3.68901723e-01 3.78935054e-32 9.67056708e-01] [6.31098277e-01 0.00000000e+00 3.29432920e-02] [8.68901723e-01 5.00000000e-01 9.67056708e-01] [1.31098277e-01 5.00000000e-01 3.29432920e-02] [1.70945610e-01 1.73678566e-31 8.78419287e-01] [8.29054390e-01 2.06835383e-31 1.21580713e-01] [6.70945610e-01 5.00000000e-01 8.78419287e-01] [3.29054390e-01 5.00000000e-01 1.21580713e-01] [9.85631195e-02 0.00000000e+00 7.44487853e-01] [9.01436881e-01 0.00000000e+00 2.55512147e-01] [5.98563119e-01 5.00000000e-01 7.44487853e-01] [4.01436881e-01 5.00000000e-01 2.55512147e-01] [7.22601958e-01 1.04207140e-31 6.78123227e-01] [2.77398042e-01 3.47357132e-32 3.21876773e-01] [2.22601958e-01 5.00000000e-01 6.78123227e-01] [7.77398042e-01 5.00000000e-01 3.21876773e-01] [6.78701071e-01 4.42090896e-32 5.25431570e-01] [3.21298929e-01 1.98940903e-31 4.74568430e-01] [1.78701071e-01 5.00000000e-01 5.25431570e-01] [8.21298929e-01 5.00000000e-01 4.74568430e-01] [2.23958871e-01 3.39462652e-32 1.71727137e-01] [7.76041129e-01 3.75777261e-31 8.28272863e-01] [7.23958871e-01 5.00000000e-01 1.71727137e-01] [2.76041129e-01 5.00000000e-01 8.28272863e-01] [2.24676367e-01 3.94724014e-33 1.71766850e-01] [7.75323633e-01 5.49455828e-31 8.28233150e-01] [7.24676367e-01 5.00000000e-01 1.71766850e-01] [2.75323633e-01 5.00000000e-01 8.28233150e-01]] cellpar = Cell([[8.929184063654608, 2.064413960286344e-18, -0.6203581448055031], [-1.268116312134269e-16, 3.903344869643643, -2.872248082969122e-17], [-7.892874544158361, -1.1184409247010135e-16, 18.063281004321503]]) forces = [[-1.80169052e-03 -1.00790876e-19 1.61046317e-02] [ 1.80169052e-03 1.00790876e-19 -1.61046317e-02] [-1.80169052e-03 -1.00790876e-19 1.61046317e-02] [ 1.80169052e-03 1.00790876e-19 -1.61046317e-02] [-2.38891545e-02 7.37612188e-20 -1.09622560e-02] [ 2.38891545e-02 -7.37612188e-20 1.09622560e-02] [-2.38891545e-02 7.37612188e-20 -1.09622560e-02] [ 2.38891545e-02 -7.37612188e-20 1.09622560e-02] [ 4.90018030e-02 1.01647194e-19 -1.77829299e-02] [-4.90018030e-02 -1.01647194e-19 1.77829299e-02] [ 4.90018030e-02 1.01647194e-19 -1.77829299e-02] [-4.90018030e-02 -1.01647194e-19 1.77829299e-02] [-2.91206626e-02 -9.15428474e-20 1.55248375e-02] [ 2.91206626e-02 9.15428474e-20 -1.55248375e-02] [-2.91206626e-02 -9.15428474e-20 1.55248375e-02] [ 2.91206626e-02 9.15428474e-20 -1.55248375e-02] [ 4.49605193e-02 8.11176553e-20 -1.43826308e-02] [-4.49605193e-02 -8.11176553e-20 1.43826308e-02] [ 4.49605193e-02 8.11176553e-20 -1.43826308e-02] [-4.49605193e-02 -8.11176553e-20 1.43826308e-02] [-1.77808800e-02 5.58525739e-20 -8.31077406e-03] [ 1.77808800e-02 -5.58525739e-20 8.31077406e-03] [-1.77808800e-02 5.58525739e-20 -8.31077406e-03] [ 1.77808800e-02 -5.58525739e-20 8.31077406e-03] [-2.44910684e-03 -1.59320196e-19 2.54435716e-02] [ 2.44910684e-03 1.59320196e-19 -2.54435716e-02] [-2.44910684e-03 -1.59320196e-19 2.54435716e-02] [ 2.44910684e-03 1.59320196e-19 -2.54435716e-02] [ 2.00375045e-02 9.27642935e-20 -1.54225537e-02] [-2.00375045e-02 -9.27642935e-20 1.54225537e-02] [ 2.00375045e-02 9.27642935e-20 -1.54225537e-02] [-2.00375045e-02 -9.27642935e-20 1.54225537e-02] [ 1.40593415e-02 9.25374731e-20 -1.51911444e-02] [-1.40593415e-02 -9.25374731e-20 1.51911444e-02] [ 1.40593415e-02 9.25374731e-20 -1.51911444e-02] [-1.40593415e-02 -9.25374731e-20 1.51911444e-02] [ 1.35219724e-02 4.09964622e-20 -6.96832926e-03] [-1.35219724e-02 -4.09964622e-20 6.96832926e-03] [ 1.35219724e-02 4.09964622e-20 -6.96832926e-03] [-1.35219724e-02 -4.09964622e-20 6.96832926e-03] [-5.03560991e-03 -2.69475028e-20 4.45451399e-03] [ 5.03560991e-03 2.69475028e-20 -4.45451399e-03] [-5.03560991e-03 -2.69475028e-20 4.45451399e-03] [ 5.03560991e-03 2.69475028e-20 -4.45451399e-03] [-2.07665590e-02 1.49618841e-19 -2.31406996e-02] [ 2.07665590e-02 -1.49618841e-19 2.31406996e-02] [-2.07665590e-02 1.49618841e-19 -2.31406996e-02] [ 2.07665590e-02 -1.49618841e-19 2.31406996e-02] [ 1.49586925e-03 -3.56381359e-20 5.62467521e-03] [-1.49586925e-03 3.56381359e-20 -5.62467521e-03] [ 1.49586925e-03 -3.56381359e-20 5.62467521e-03] [-1.49586925e-03 3.56381359e-20 -5.62467521e-03] [ 2.97812479e-02 6.37964822e-20 -1.11292338e-02] [-2.97812479e-02 -6.37964822e-20 1.11292338e-02] [ 2.97812479e-02 6.37964822e-20 -1.11292338e-02] [-2.97812479e-02 -6.37964822e-20 1.11292338e-02] [-8.98961278e-02 8.74679292e-20 -1.09879739e-02] [ 8.98961278e-02 -8.74679292e-20 1.09879739e-02] [-8.98961278e-02 8.74679292e-20 -1.09879739e-02] [ 8.98961278e-02 -8.74679292e-20 1.09879739e-02] [ 4.66684938e-01 2.72385988e-18 -4.48880909e-01] [-4.66684938e-01 -2.72385988e-18 4.48880909e-01] [ 4.66684938e-01 2.72385988e-18 -4.48880909e-01] [-4.66684938e-01 -2.72385988e-18 4.48880909e-01] [-4.24453375e-01 -2.38157191e-18 3.93009466e-01] [ 4.24453375e-01 2.38157191e-18 -3.93009466e-01] [-4.24453375e-01 -2.38157191e-18 3.93009466e-01] [ 4.24453375e-01 2.38157191e-18 -3.93009466e-01]] stress = [ 1.41112895e-03 3.20798324e-03 1.04380231e-03 -1.89162713e-20 1.89404232e-04 2.68040226e-20] energy per atom = -6.752475859711577 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0