element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_hR10_167_e_c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1788223', '2.8147625', '0.3506752', '0.55220751'] Parameter values for parameter set 1: ['5.3006375', '2.578478', '0.34228728', '0.56525194'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.69779249 0. 0.25 ] [0. 0. 0.8506752 ]] spacegroup = 167 cell = [[5.1788, 0, 0], [-2.5894, 4.4849723611189, 0], [0, 0, 14.5772]] ========================================= Step Time Energy fmax BFGS: 0 08:56:50 -115.765474 4.998862 BFGS: 1 08:56:50 -116.852796 4.880179 BFGS: 2 08:56:50 -117.711670 4.770988 BFGS: 3 08:56:50 -118.429705 4.642772 BFGS: 4 08:56:50 -119.065248 4.503772 BFGS: 5 08:56:50 -119.646471 4.357912 BFGS: 6 08:56:51 -120.188840 4.207354 BFGS: 7 08:56:51 -120.700711 4.053758 BFGS: 8 08:56:51 -121.194313 3.972368 BFGS: 9 08:56:51 -121.690508 3.909249 BFGS: 10 08:56:52 -122.190717 3.854193 BFGS: 11 08:56:52 -122.671649 3.778092 BFGS: 12 08:56:52 -123.115241 3.674851 BFGS: 13 08:56:52 -123.525803 3.555508 BFGS: 14 08:56:52 -123.926271 3.437640 BFGS: 15 08:56:52 -124.314880 3.319583 BFGS: 16 08:56:52 -124.695696 3.202743 BFGS: 17 08:56:52 -125.065450 3.085169 BFGS: 18 08:56:53 -125.426909 2.967131 BFGS: 19 08:56:53 -125.780072 2.847710 BFGS: 20 08:56:53 -126.126689 2.729406 BFGS: 21 08:56:54 -126.466333 2.611936 BFGS: 22 08:56:54 -126.799739 2.495488 BFGS: 23 08:56:54 -127.127602 2.380252 BFGS: 24 08:56:54 -127.450601 2.266479 BFGS: 25 08:56:55 -127.769370 2.154405 BFGS: 26 08:56:55 -128.084517 2.044222 BFGS: 27 08:56:55 -128.396630 1.936134 BFGS: 28 08:56:55 -128.705184 1.810001 BFGS: 29 08:56:56 -129.020522 1.762144 BFGS: 30 08:56:56 -129.341852 1.737287 BFGS: 31 08:56:56 -129.665321 1.716563 BFGS: 32 08:56:56 -129.989304 1.696569 BFGS: 33 08:56:56 -130.313956 1.686536 BFGS: 34 08:56:56 -130.641555 1.742627 BFGS: 35 08:56:57 -130.955830 1.795275 BFGS: 36 08:56:57 -131.257045 1.844873 BFGS: 37 08:56:57 -131.544247 1.877986 BFGS: 38 08:56:58 -131.820082 1.904371 BFGS: 39 08:56:58 -132.085876 1.929328 BFGS: 40 08:56:58 -132.341830 1.953023 BFGS: 41 08:56:59 -132.589097 1.975634 BFGS: 42 08:56:59 -132.830544 1.996980 BFGS: 43 08:57:00 -133.071117 2.017030 BFGS: 44 08:57:00 -133.312784 2.035740 BFGS: 45 08:57:00 -133.556193 2.053595 BFGS: 46 08:57:01 -133.800791 2.070192 BFGS: 47 08:57:01 -134.047409 2.085077 BFGS: 48 08:57:01 -134.297467 2.098124 BFGS: 49 08:57:01 -134.552298 2.109232 BFGS: 50 08:57:01 -134.813376 2.118370 BFGS: 51 08:57:01 -135.079210 2.116505 BFGS: 52 08:57:01 -135.402726 2.105153 BFGS: 53 08:57:02 -135.778865 2.084479 BFGS: 54 08:57:02 -136.207414 2.052345 BFGS: 55 08:57:02 -136.694258 2.004525 BFGS: 56 08:57:03 -137.248970 1.934386 BFGS: 57 08:57:03 -137.881016 1.831008 BFGS: 58 08:57:04 -138.422052 1.722587 BFGS: 59 08:57:04 -138.872400 1.620725 BFGS: 60 08:57:04 -139.251451 1.610768 BFGS: 61 08:57:05 -139.608813 1.611199 BFGS: 62 08:57:05 -139.943726 1.604598 BFGS: 63 08:57:05 -140.258798 1.591404 BFGS: 64 08:57:05 -140.557267 1.572612 BFGS: 65 08:57:05 -140.842596 1.549336 BFGS: 66 08:57:06 -141.117612 1.522548 BFGS: 67 08:57:06 -141.384552 1.495540 BFGS: 68 08:57:06 -141.645091 1.575588 BFGS: 69 08:57:07 -141.900537 1.641111 BFGS: 70 08:57:07 -142.152641 1.667085 BFGS: 71 08:57:08 -142.397566 1.607809 BFGS: 72 08:57:08 -142.666321 1.551525 BFGS: 73 08:57:08 -142.956907 1.497616 BFGS: 74 08:57:09 -143.267571 1.574112 BFGS: 75 08:57:09 -143.585278 1.712985 BFGS: 76 08:57:10 -143.907607 1.840959 BFGS: 77 08:57:10 -144.232803 1.958844 BFGS: 78 08:57:11 -144.559567 2.067355 BFGS: 79 08:57:11 -144.886953 2.167072 BFGS: 80 08:57:11 -145.214166 2.258627 BFGS: 81 08:57:11 -145.540700 2.344052 BFGS: 82 08:57:12 -145.866871 2.423909 BFGS: 83 08:57:12 -146.192983 2.498422 BFGS: 84 08:57:12 -146.519202 2.567771 BFGS: 85 08:57:13 -146.845583 2.635852 BFGS: 86 08:57:13 -147.171121 2.708518 BFGS: 87 08:57:13 -147.492753 2.777507 BFGS: 88 08:57:13 -147.810658 2.842910 BFGS: 89 08:57:13 -148.124925 2.904837 BFGS: 90 08:57:14 -148.435596 2.963448 BFGS: 91 08:57:14 -148.742661 3.018642 BFGS: 92 08:57:15 -149.045956 3.070398 BFGS: 93 08:57:15 -149.345141 3.118764 BFGS: 94 08:57:15 -149.639855 3.163784 BFGS: 95 08:57:16 -149.929647 3.205709 BFGS: 96 08:57:16 -150.214234 3.245668 BFGS: 97 08:57:16 -150.492304 3.255153 BFGS: 98 08:57:16 -150.758236 3.256274 BFGS: 99 08:57:16 -151.019312 3.256430 BFGS: 100 08:57:17 -151.275967 3.255494 BFGS: 101 08:57:17 -151.528669 3.253303 BFGS: 102 08:57:17 -151.777849 3.249680 BFGS: 103 08:57:17 -152.023878 3.244448 BFGS: 104 08:57:17 -152.267045 3.237442 BFGS: 105 08:57:18 -152.507562 3.228677 BFGS: 106 08:57:18 -152.745517 3.217598 BFGS: 107 08:57:18 -152.981128 3.203964 BFGS: 108 08:57:19 -153.214036 3.167416 BFGS: 109 08:57:19 -153.452992 3.184157 BFGS: 110 08:57:19 -153.680070 3.221505 BFGS: 111 08:57:20 -153.900027 3.257003 BFGS: 112 08:57:20 -154.116288 3.292039 BFGS: 113 08:57:20 -154.330885 3.327415 BFGS: 114 08:57:20 -154.545043 3.363581 BFGS: 115 08:57:20 -154.759373 3.400734 BFGS: 116 08:57:20 -154.974107 3.438913 BFGS: 117 08:57:21 -155.189585 3.478229 BFGS: 118 08:57:21 -155.407230 3.519112 BFGS: 119 08:57:21 -155.627432 3.561587 BFGS: 120 08:57:21 -155.850050 3.605458 BFGS: 121 08:57:21 -156.074804 3.650490 BFGS: 122 08:57:22 -156.301345 3.696408 BFGS: 123 08:57:22 -156.528873 3.742813 BFGS: 124 08:57:22 -156.756903 3.789419 BFGS: 125 08:57:23 -156.985200 3.836033 BFGS: 126 08:57:23 -157.213641 3.882497 BFGS: 127 08:57:23 -157.442155 3.928656 BFGS: 128 08:57:23 -157.670717 3.974877 BFGS: 129 08:57:23 -157.898879 4.020399 BFGS: 130 08:57:24 -158.127032 4.064609 BFGS: 131 08:57:24 -158.355968 4.107566 BFGS: 132 08:57:24 -158.586015 4.149009 BFGS: 133 08:57:24 -158.817403 4.188746 BFGS: 134 08:57:25 -159.050332 4.226660 BFGS: 135 08:57:25 -159.284966 4.262656 BFGS: 136 08:57:25 -159.521430 4.296627 BFGS: 137 08:57:25 -159.759835 4.328424 BFGS: 138 08:57:26 -160.000299 4.357813 BFGS: 139 08:57:26 -160.242384 4.382968 BFGS: 140 08:57:26 -160.487195 4.401303 BFGS: 141 08:57:26 -160.739122 4.412873 BFGS: 142 08:57:26 -160.998829 4.417796 BFGS: 143 08:57:26 -161.266991 4.420481 BFGS: 144 08:57:26 -161.541754 4.420416 BFGS: 145 08:57:27 -161.822088 4.417230 BFGS: 146 08:57:27 -162.107484 4.412017 BFGS: 147 08:57:28 -162.397208 4.401317 BFGS: 148 08:57:28 -162.691325 4.383215 BFGS: 149 08:57:28 -162.990636 4.362151 BFGS: 150 08:57:28 -163.294902 4.334569 BFGS: 151 08:57:29 -163.604579 4.302560 BFGS: 152 08:57:29 -163.920075 4.268612 BFGS: 153 08:57:29 -164.240623 4.230526 BFGS: 154 08:57:29 -164.564560 4.186942 BFGS: 155 08:57:30 -164.896423 4.136126 BFGS: 156 08:57:30 -165.222630 4.086447 BFGS: 157 08:57:31 -165.541744 4.059163 BFGS: 158 08:57:31 -165.855041 4.031088 BFGS: 159 08:57:31 -166.163583 4.002524 BFGS: 160 08:57:31 -166.468172 3.972427 BFGS: 161 08:57:32 -166.769328 3.939725 BFGS: 162 08:57:32 -167.067616 3.906694 BFGS: 163 08:57:32 -167.363243 3.871402 BFGS: 164 08:57:33 -167.656141 3.834363 BFGS: 165 08:57:33 -167.948045 3.845766 BFGS: 166 08:57:33 -168.238966 3.888124 BFGS: 167 08:57:34 -168.526894 3.927043 BFGS: 168 08:57:34 -168.816421 4.020000 BFGS: 169 08:57:34 -169.112254 4.114588 BFGS: 170 08:57:35 -169.413934 4.204521 BFGS: 171 08:57:35 -169.720866 4.289644 BFGS: 172 08:57:36 -170.032466 4.369627 BFGS: 173 08:57:36 -170.347655 4.435895 BFGS: 174 08:57:36 -170.668238 4.537725 BFGS: 175 08:57:37 -171.000890 4.634461 BFGS: 176 08:57:37 -171.344660 4.726237 BFGS: 177 08:57:38 -171.698695 4.813225 BFGS: 178 08:57:38 -172.061378 4.884584 BFGS: 179 08:57:38 -172.428555 4.948634 BFGS: 180 08:57:38 -172.799682 5.009810 BFGS: 181 08:57:39 -173.174926 5.068389 BFGS: 182 08:57:39 -173.555425 5.129116 BFGS: 183 08:57:39 -173.947309 5.189749 BFGS: 184 08:57:39 -174.351917 5.247106 BFGS: 185 08:57:39 -174.768562 5.301145 BFGS: 186 08:57:40 -175.196571 5.351805 BFGS: 187 08:57:40 -175.634866 5.390747 BFGS: 188 08:57:41 -176.082618 5.434660 BFGS: 189 08:57:41 -176.539836 5.474564 BFGS: 190 08:57:41 -177.005671 5.509700 BFGS: 191 08:57:42 -177.479212 5.537585 BFGS: 192 08:57:42 -177.958648 5.549282 BFGS: 193 08:57:42 -178.442640 5.556074 BFGS: 194 08:57:42 -178.930342 5.557344 BFGS: 195 08:57:43 -179.420893 5.552912 BFGS: 196 08:57:43 -179.913439 5.542570 BFGS: 197 08:57:43 -180.407134 5.526168 BFGS: 198 08:57:43 -180.901140 5.503491 BFGS: 199 08:57:44 -181.394586 5.474193 BFGS: 200 08:57:44 -181.886743 5.438002 BFGS: 201 08:57:45 -182.376892 5.394729 BFGS: 202 08:57:45 -182.864292 5.344195 BFGS: 203 08:57:46 -183.348192 5.286188 BFGS: 204 08:57:46 -183.827811 5.220745 BFGS: 205 08:57:46 -184.302360 5.147670 BFGS: 206 08:57:46 -184.771028 5.066747 BFGS: 207 08:57:47 -185.232754 4.998546 BFGS: 208 08:57:47 -185.694843 5.033166 BFGS: 209 08:57:47 -186.164177 5.068352 BFGS: 210 08:57:47 -186.639131 5.088933 BFGS: 211 08:57:48 -187.117194 5.092134 BFGS: 212 08:57:48 -187.598286 5.118294 BFGS: 213 08:57:48 -188.090361 5.195603 BFGS: 214 08:57:49 -188.595652 5.264225 BFGS: 215 08:57:49 -189.113124 5.324168 BFGS: 216 08:57:49 -189.641727 5.375411 BFGS: 217 08:57:49 -190.180367 5.417832 BFGS: 218 08:57:50 -190.727922 5.451478 BFGS: 219 08:57:50 -191.283033 5.474572 BFGS: 220 08:57:50 -191.843813 5.485787 BFGS: 221 08:57:51 -192.408732 5.484720 BFGS: 222 08:57:52 -192.976263 5.471017 BFGS: 223 08:57:52 -193.545836 5.475357 BFGS: 224 08:57:52 -194.118914 5.479180 BFGS: 225 08:57:53 -194.694669 5.490375 BFGS: 226 08:57:53 -195.273219 5.490194 BFGS: 227 08:57:53 -195.852473 5.470798 BFGS: 228 08:57:53 -196.430689 5.431728 BFGS: 229 08:57:53 -197.004831 5.353573 BFGS: 230 08:57:53 -197.570450 5.247145 BFGS: 231 08:57:54 -198.125530 5.124943 BFGS: 232 08:57:54 -198.668348 4.980933 BFGS: 233 08:57:54 -199.194183 4.766777 BFGS: 234 08:57:54 -199.699550 4.538947 BFGS: 235 08:57:55 -200.182925 4.298378 BFGS: 236 08:57:55 -200.643697 4.085615 BFGS: 237 08:57:55 -201.087834 3.922217 BFGS: 238 08:57:55 -201.517159 3.753598 BFGS: 239 08:57:56 -201.930892 3.582270 BFGS: 240 08:57:56 -202.330788 3.435193 BFGS: 241 08:57:56 -202.717189 3.276060 BFGS: 242 08:57:57 -203.088988 3.106053 BFGS: 243 08:57:57 -203.444800 2.902666 BFGS: 244 08:57:57 -203.785865 2.738617 BFGS: 245 08:57:57 -204.125249 2.681338 BFGS: 246 08:57:58 -204.467001 2.889081 BFGS: 247 08:57:58 -204.796548 3.021476 BFGS: 248 08:57:59 -205.111046 3.160587 BFGS: 249 08:57:59 -205.412523 3.306479 BFGS: 250 08:58:00 -205.703429 3.458503 BFGS: 251 08:58:00 -205.984372 3.609840 BFGS: 252 08:58:01 -206.256766 3.766358 BFGS: 253 08:58:01 -206.523333 3.927239 BFGS: 254 08:58:01 -206.786703 4.103429 BFGS: 255 08:58:02 -207.057304 4.389768 BFGS: 256 08:58:02 -207.339504 4.633872 BFGS: 257 08:58:02 -207.648258 4.895049 BFGS: 258 08:58:02 -208.008966 5.192285 BFGS: 259 08:58:02 -208.439425 5.508756 BFGS: 260 08:58:02 -208.953355 5.838753 BFGS: 261 08:58:03 -209.563917 6.178840 BFGS: 262 08:58:04 -210.289178 6.529762 BFGS: 263 08:58:04 -211.160551 6.882235 BFGS: 264 08:58:04 -212.196800 7.221258 BFGS: 265 08:58:05 -213.420361 7.516535 BFGS: 266 08:58:05 -214.819938 7.755263 BFGS: 267 08:58:06 -216.373747 7.979214 BFGS: 268 08:58:06 -218.035598 8.199652 BFGS: 269 08:58:06 -219.808502 8.465311 BFGS: 270 08:58:07 -221.695946 8.508555 BFGS: 271 08:58:07 -223.662047 8.883488 BFGS: 272 08:58:07 -225.708352 9.535371 BFGS: 273 08:58:08 -227.833343 10.074029 BFGS: 274 08:58:08 -230.023154 10.455948 BFGS: 275 08:58:09 -232.264981 10.746101 BFGS: 276 08:58:09 -234.537655 10.909997 BFGS: 277 08:58:09 -236.813400 11.026253 BFGS: 278 08:58:10 -239.085167 11.155015 BFGS: 279 08:58:10 -241.306793 11.061973 BFGS: 280 08:58:11 -243.437597 10.830809 BFGS: 281 08:58:11 -245.474934 10.616645 BFGS: 282 08:58:11 -247.445764 10.481257 BFGS: 283 08:58:12 -249.323870 10.104093 BFGS: 284 08:58:12 -251.078567 9.607662 BFGS: 285 08:58:13 -252.715462 9.290042 BFGS: 286 08:58:13 -254.260620 8.865607 BFGS: 287 08:58:14 -255.697062 8.394818 BFGS: 288 08:58:14 -257.030403 7.902362 BFGS: 289 08:58:15 -258.251269 7.343302 BFGS: 290 08:58:15 -259.372552 7.327526 BFGS: 291 08:58:16 -260.392379 7.312238 BFGS: 292 08:58:16 -261.301393 7.219920 BFGS: 293 08:58:16 -262.088106 7.056924 BFGS: 294 08:58:17 -262.752072 6.841777 BFGS: 295 08:58:17 -263.283689 6.586554 BFGS: 296 08:58:17 -263.692136 6.295018 BFGS: 297 08:58:18 -263.993703 5.973557 BFGS: 298 08:58:18 -264.215848 5.620143 BFGS: 299 08:58:19 -264.368942 5.287373 BFGS: 300 08:58:19 -264.458264 4.998181 BFGS: 301 08:58:20 -264.510338 4.844948 BFGS: 302 08:58:20 -264.574651 4.834054 BFGS: 303 08:58:21 -264.594325 4.821315 BFGS: 304 08:58:21 -264.628199 4.777397 BFGS: 305 08:58:21 -264.632679 4.814101 BFGS: 306 08:58:22 -264.643144 4.869604 BFGS: 307 08:58:22 -264.661929 4.913438 BFGS: 308 08:58:23 -264.712313 4.928075 BFGS: 309 08:58:23 -264.840813 4.789118 BFGS: 310 08:58:23 -265.045627 4.405515 BFGS: 311 08:58:24 -265.265060 3.925551 BFGS: 312 08:58:25 -265.491976 3.584470 BFGS: 313 08:58:25 -265.743875 3.289866 BFGS: 314 08:58:26 -266.023501 2.962456 BFGS: 315 08:58:26 -266.309643 2.876103 BFGS: 316 08:58:26 -266.654740 2.731116 BFGS: 317 08:58:27 -267.020740 2.738965 BFGS: 318 08:58:27 -267.462068 2.438873 BFGS: 319 08:58:28 -267.860733 2.056415 BFGS: 320 08:58:28 -268.224492 1.843178 BFGS: 321 08:58:29 -268.394689 1.262640 BFGS: 322 08:58:29 -268.476225 0.994636 BFGS: 323 08:58:30 -268.426187 0.387672 BFGS: 324 08:58:30 -268.491202 0.233121 BFGS: 325 08:58:31 -268.450593 0.325387 BFGS: 326 08:58:31 -268.504977 0.184980 BFGS: 327 08:58:32 -268.435370 0.371046 BFGS: 328 08:58:32 -268.495952 0.220863 BFGS: 329 08:58:33 -268.449940 0.326807 BFGS: 330 08:58:33 -268.503540 0.190046 BFGS: 331 08:58:34 -268.435416 0.370896 BFGS: 332 08:58:34 -268.496554 0.218884 BFGS: 333 08:58:35 -268.449988 0.326690 BFGS: 334 08:58:35 -268.503333 0.190746 BFGS: 335 08:58:35 -268.435562 0.370549 BFGS: 336 08:58:36 -268.496664 0.218510 BFGS: 337 08:58:36 -268.450053 0.326538 BFGS: 338 08:58:36 -268.503306 0.190846 BFGS: 339 08:58:37 -268.435697 0.370218 BFGS: 340 08:58:37 -268.496702 0.218378 BFGS: 341 08:58:37 -268.450112 0.326396 BFGS: 342 08:58:38 -268.503305 0.190861 BFGS: 343 08:58:38 -268.435824 0.369903 BFGS: 344 08:58:38 -268.496728 0.218283 BFGS: 345 08:58:39 -268.450166 0.326264 BFGS: 346 08:58:39 -268.503307 0.190864 BFGS: 347 08:58:40 -268.435945 0.369600 BFGS: 348 08:58:40 -268.496752 0.218195 BFGS: 349 08:58:41 -268.450217 0.326140 BFGS: 350 08:58:41 -268.503309 0.190865 BFGS: 351 08:58:42 -268.436061 0.369307 BFGS: 352 08:58:42 -268.496775 0.218108 BFGS: 353 08:58:43 -268.450264 0.326022 BFGS: 354 08:58:43 -268.503311 0.190867 BFGS: 355 08:58:43 -268.436174 0.369021 BFGS: 356 08:58:44 -268.496798 0.218023 BFGS: 357 08:58:44 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-268.453225 0.322150 BFGS: 5120 09:17:06 -268.502067 0.199156 BFGS: 5121 09:17:06 -268.453583 0.320933 BFGS: 5122 09:17:06 -268.502283 0.198259 BFGS: 5123 09:17:07 -268.453226 0.322149 BFGS: 5124 09:17:07 -268.502068 0.199155 BFGS: 5125 09:17:07 -268.453583 0.320936 BFGS: 5126 09:17:07 -268.502283 0.198261 BFGS: 5127 09:17:07 -268.453227 0.322147 BFGS: 5128 09:17:07 -268.502068 0.199154 BFGS: 5129 09:17:07 -268.453583 0.320938 BFGS: 5130 09:17:07 -268.502283 0.198262 BFGS: 5131 09:17:07 -268.453228 0.322146 BFGS: 5132 09:17:07 -268.502069 0.199153 BFGS: 5133 09:17:08 -268.453583 0.320940 BFGS: 5134 09:17:08 -268.502283 0.198264 BFGS: 5135 09:17:08 -268.453229 0.322145 BFGS: 5136 09:17:08 -268.502070 0.199152 BFGS: 5137 09:17:08 -268.453583 0.320942 BFGS: 5138 09:17:08 -268.502283 0.198265 BFGS: 5139 09:17:08 -268.453230 0.322143 BFGS: 5140 09:17:08 -268.502071 0.199151 BFGS: 5141 09:17:08 -268.453583 0.320944 BFGS: 5142 09:17:08 -268.502284 0.198267 BFGS: 5143 09:17:08 -268.453231 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-268.502185 0.199045 BFGS: 5777 09:18:04 -268.453571 0.321238 BFGS: 5778 09:18:04 -268.502321 0.198478 BFGS: 5779 09:18:04 -268.453348 0.322001 BFGS: 5780 09:18:05 -268.502185 0.199044 BFGS: 5781 09:18:05 -268.453571 0.321240 BFGS: 5782 09:18:05 -268.502322 0.198479 BFGS: 5783 09:18:05 -268.453349 0.322000 BFGS: 5784 09:18:05 -268.502186 0.199044 BFGS: 5785 09:18:05 -268.453571 0.321242 BFGS: 5786 09:18:05 -268.502322 0.198480 BFGS: 5787 09:18:05 -268.453349 0.322000 BFGS: 5788 09:18:05 -268.502187 0.199043 BFGS: 5789 09:18:05 -268.453571 0.321243 BFGS: 5790 09:18:05 -268.502322 0.198481 BFGS: 5791 09:18:05 -268.453350 0.321999 BFGS: 5792 09:18:05 -268.502187 0.199043 BFGS: 5793 09:18:05 -268.453571 0.321245 BFGS: 5794 09:18:05 -268.502323 0.198482 BFGS: 5795 09:18:05 -268.453351 0.321999 BFGS: 5796 09:18:05 -268.502188 0.199042 BFGS: 5797 09:18:06 -268.453571 0.321246 BFGS: 5798 09:18:06 -268.502323 0.198483 BFGS: 5799 09:18:06 -268.453351 0.321998 BFGS: 5800 09:18:06 -268.502189 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-268.453572 0.321267 BFGS: 5850 09:18:08 -268.502327 0.198498 BFGS: 5851 09:18:08 -268.453360 0.321991 BFGS: 5852 09:18:08 -268.502198 0.199037 BFGS: 5853 09:18:08 -268.453572 0.321268 BFGS: 5854 09:18:09 -268.502327 0.198499 BFGS: 5855 09:18:09 -268.453360 0.321991 BFGS: 5856 09:18:09 -268.502198 0.199036 BFGS: 5857 09:18:09 -268.453572 0.321270 BFGS: 5858 09:18:09 -268.502328 0.198500 BFGS: 5859 09:18:09 -268.453361 0.321990 BFGS: 5860 09:18:09 -268.502199 0.199036 BFGS: 5861 09:18:09 -268.453572 0.321272 BFGS: 5862 09:18:09 -268.502328 0.198501 BFGS: 5863 09:18:09 -268.453362 0.321990 BFGS: 5864 09:18:09 -268.502200 0.199035 BFGS: 5865 09:18:09 -268.453572 0.321273 BFGS: 5866 09:18:09 -268.502328 0.198502 BFGS: 5867 09:18:09 -268.453362 0.321989 BFGS: 5868 09:18:09 -268.502200 0.199035 BFGS: 5869 09:18:09 -268.453572 0.321275 BFGS: 5870 09:18:09 -268.502329 0.198503 BFGS: 5871 09:18:09 -268.453363 0.321989 BFGS: 5872 09:18:09 -268.502201 0.199035 BFGS: 5873 09:18:09 -268.453572 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-268.453662 0.321782 BFGS: 7602 09:21:06 -268.502525 0.198851 BFGS: 7603 09:21:06 -268.453602 0.321993 BFGS: 7604 09:21:06 -268.502487 0.199011 BFGS: 7605 09:21:06 -268.453663 0.321783 BFGS: 7606 09:21:06 -268.502526 0.198851 BFGS: 7607 09:21:06 -268.453602 0.321993 BFGS: 7608 09:21:06 -268.502487 0.199011 BFGS: 7609 09:21:07 -268.453663 0.321784 BFGS: 7610 09:21:07 -268.502526 0.198852 BFGS: 7611 09:21:07 -268.453603 0.321994 BFGS: 7612 09:21:07 -268.502488 0.199011 BFGS: 7613 09:21:07 -268.453663 0.321785 BFGS: 7614 09:21:07 -268.502527 0.198853 BFGS: 7615 09:21:07 -268.453603 0.321994 BFGS: 7616 09:21:07 -268.502489 0.199011 BFGS: 7617 09:21:07 -268.453664 0.321786 BFGS: 7618 09:21:07 -268.502527 0.198853 BFGS: 7619 09:21:07 -268.453604 0.321994 BFGS: 7620 09:21:07 -268.502489 0.199011 BFGS: 7621 09:21:08 -268.453664 0.321787 BFGS: 7622 09:21:08 -268.502528 0.198854 BFGS: 7623 09:21:08 -268.453604 0.321995 BFGS: 7624 09:21:08 -268.502490 0.199012 BFGS: 7625 09:21:08 -268.453664 0.321788 BFGS: 7626 09:21:08 -268.502528 0.198854 BFGS: 7627 09:21:08 -268.453605 0.321995 BFGS: 7628 09:21:08 -268.502491 0.199012 BFGS: 7629 09:21:08 -268.453665 0.321789 BFGS: 7630 09:21:08 -268.502529 0.198855 BFGS: 7631 09:21:08 -268.453605 0.321995 BFGS: 7632 09:21:09 -268.502491 0.199012 BFGS: 7633 09:21:09 -268.453665 0.321790 BFGS: 7634 09:21:09 -268.502529 0.198856 BFGS: 7635 09:21:09 -268.453606 0.321996 BFGS: 7636 09:21:09 -268.502492 0.199012 BFGS: 7637 09:21:09 -268.453665 0.321790 BFGS: 7638 09:21:09 -268.502530 0.198856 BFGS: 7639 09:21:09 -268.453606 0.321996 BFGS: 7640 09:21:09 -268.502493 0.199012 BFGS: 7641 09:21:09 -268.453666 0.321791 BFGS: 7642 09:21:09 -268.502531 0.198857 BFGS: 7643 09:21:10 -268.453607 0.321996 BFGS: 7644 09:21:10 -268.502493 0.199013 BFGS: 7645 09:21:10 -268.453666 0.321792 BFGS: 7646 09:21:10 -268.502531 0.198858 BFGS: 7647 09:21:10 -268.453607 0.321997 BFGS: 7648 09:21:10 -268.502494 0.199013 BFGS: 7649 09:21:10 -268.453667 0.321793 BFGS: 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-268.502535 0.198862 BFGS: 7675 09:21:13 -268.453611 0.321999 BFGS: 7676 09:21:13 -268.502499 0.199014 BFGS: 7677 09:21:13 -268.453669 0.321800 BFGS: 7678 09:21:13 -268.502536 0.198862 BFGS: 7679 09:21:14 -268.453611 0.322000 BFGS: 7680 09:21:14 -268.502499 0.199014 BFGS: 7681 09:21:14 -268.453669 0.321801 BFGS: 7682 09:21:14 -268.502536 0.198863 BFGS: 7683 09:21:14 -268.453612 0.322000 BFGS: 7684 09:21:14 -268.502500 0.199014 BFGS: 7685 09:21:14 -268.453670 0.321802 BFGS: 7686 09:21:14 -268.502537 0.198864 BFGS: 7687 09:21:14 -268.453612 0.322000 BFGS: 7688 09:21:14 -268.502501 0.199015 BFGS: 7689 09:21:14 -268.453670 0.321802 BFGS: 7690 09:21:14 -268.502537 0.198864 BFGS: 7691 09:21:14 -268.453613 0.322001 BFGS: 7692 09:21:14 -268.502502 0.199015 BFGS: 7693 09:21:14 -268.453670 0.321803 BFGS: 7694 09:21:14 -268.502538 0.198865 BFGS: 7695 09:21:14 -268.453613 0.322001 BFGS: 7696 09:21:15 -268.502502 0.199015 BFGS: 7697 09:21:15 -268.453671 0.321804 BFGS: 7698 09:21:15 -268.502539 0.198865 BFGS: 7699 09:21:15 -268.453614 0.322001 BFGS: 7700 09:21:15 -268.502503 0.199015 BFGS: 7701 09:21:15 -268.453671 0.321805 BFGS: 7702 09:21:15 -268.502539 0.198866 BFGS: 7703 09:21:15 -268.453614 0.322002 BFGS: 7704 09:21:15 -268.502504 0.199015 BFGS: 7705 09:21:15 -268.453671 0.321806 BFGS: 7706 09:21:15 -268.502540 0.198867 BFGS: 7707 09:21:16 -268.453615 0.322002 BFGS: 7708 09:21:16 -268.502504 0.199016 BFGS: 7709 09:21:16 -268.453672 0.321807 BFGS: 7710 09:21:16 -268.502540 0.198867 BFGS: 7711 09:21:16 -268.453615 0.322002 BFGS: 7712 09:21:16 -268.502505 0.199016 BFGS: 7713 09:21:16 -268.453672 0.321808 BFGS: 7714 09:21:17 -268.502541 0.198868 BFGS: 7715 09:21:17 -268.453616 0.322003 BFGS: 7716 09:21:17 -268.502506 0.199016 BFGS: 7717 09:21:17 -268.453672 0.321809 BFGS: 7718 09:21:17 -268.502542 0.198868 BFGS: 7719 09:21:17 -268.453616 0.322003 BFGS: 7720 09:21:18 -268.502506 0.199016 BFGS: 7721 09:21:18 -268.453673 0.321810 BFGS: 7722 09:21:18 -268.502542 0.198869 BFGS: 7723 09:21:18 -268.453617 0.322004 BFGS: 7724 09:21:18 -268.502507 0.199016 BFGS: 7725 09:21:18 -268.453673 0.321811 BFGS: 7726 09:21:18 -268.502543 0.198870 BFGS: 7727 09:21:18 -268.453617 0.322004 BFGS: 7728 09:21:18 -268.502508 0.199017 BFGS: 7729 09:21:19 -268.453674 0.321812 BFGS: 7730 09:21:19 -268.502543 0.198870 BFGS: 7731 09:21:19 -268.453618 0.322004 BFGS: 7732 09:21:19 -268.502508 0.199017 BFGS: 7733 09:21:19 -268.453674 0.321813 BFGS: 7734 09:21:19 -268.502544 0.198871 BFGS: 7735 09:21:19 -268.453619 0.322005 BFGS: 7736 09:21:20 -268.502509 0.199017 BFGS: 7737 09:21:20 -268.453674 0.321813 BFGS: 7738 09:21:20 -268.502544 0.198872 BFGS: 7739 09:21:20 -268.453619 0.322005 BFGS: 7740 09:21:20 -268.502510 0.199017 BFGS: 7741 09:21:20 -268.453675 0.321814 BFGS: 7742 09:21:20 -268.502545 0.198872 BFGS: 7743 09:21:21 -268.453620 0.322005 BFGS: 7744 09:21:21 -268.502510 0.199017 BFGS: 7745 09:21:21 -268.453675 0.321815 BFGS: 7746 09:21:21 -268.502546 0.198873 BFGS: 7747 09:21:21 -268.453620 0.322006 BFGS: 7748 09:21:21 -268.502511 0.199018 BFGS: 7749 09:21:21 -268.453675 0.321816 BFGS: 7750 09:21:21 -268.502546 0.198873 BFGS: 7751 09:21:21 -268.453621 0.322006 BFGS: 7752 09:21:22 -268.502512 0.199018 BFGS: 7753 09:21:22 -268.453676 0.321817 BFGS: 7754 09:21:22 -268.502547 0.198874 BFGS: 7755 09:21:22 -268.453621 0.322007 BFGS: 7756 09:21:22 -268.502512 0.199018 BFGS: 7757 09:21:22 -268.453676 0.321818 BFGS: 7758 09:21:22 -268.502547 0.198875 BFGS: 7759 09:21:22 -268.453622 0.322007 BFGS: 7760 09:21:23 -268.502513 0.199018 BFGS: 7761 09:21:23 -268.453676 0.321819 BFGS: 7762 09:21:23 -268.502548 0.198875 BFGS: 7763 09:21:23 -268.453622 0.322007 BFGS: 7764 09:21:23 -268.502514 0.199018 BFGS: 7765 09:21:23 -268.453677 0.321820 BFGS: 7766 09:21:23 -268.502548 0.198876 BFGS: 7767 09:21:23 -268.453623 0.322008 BFGS: 7768 09:21:23 -268.502514 0.199019 BFGS: 7769 09:21:23 -268.453677 0.321821 BFGS: 7770 09:21:23 -268.502549 0.198876 BFGS: 7771 09:21:23 -268.453623 0.322008 BFGS: 7772 09:21:23 -268.502515 0.199019 BFGS: 7773 09:21:23 -268.453678 0.321822 BFGS: 7774 09:21:24 -268.502550 0.198877 BFGS: 7775 09:21:24 -268.453624 0.322008 BFGS: 7776 09:21:24 -268.502516 0.199019 BFGS: 7777 09:21:24 -268.453678 0.321823 BFGS: 7778 09:21:24 -268.502550 0.198878 BFGS: 7779 09:21:24 -268.453624 0.322009 BFGS: 7780 09:21:24 -268.502516 0.199019 BFGS: 7781 09:21:24 -268.453678 0.321823 BFGS: 7782 09:21:24 -268.502551 0.198878 BFGS: 7783 09:21:24 -268.453625 0.322009 BFGS: 7784 09:21:24 -268.502517 0.199019 BFGS: 7785 09:21:24 -268.453679 0.321824 BFGS: 7786 09:21:24 -268.502551 0.198879 BFGS: 7787 09:21:24 -268.453625 0.322010 BFGS: 7788 09:21:24 -268.502518 0.199020 BFGS: 7789 09:21:24 -268.453679 0.321825 BFGS: 7790 09:21:24 -268.502552 0.198879 BFGS: 7791 09:21:24 -268.453626 0.322010 BFGS: 7792 09:21:24 -268.502518 0.199020 BFGS: 7793 09:21:25 -268.453679 0.321826 BFGS: 7794 09:21:25 -268.502553 0.198880 BFGS: 7795 09:21:25 -268.453626 0.322010 BFGS: 7796 09:21:25 -268.502519 0.199020 BFGS: 7797 09:21:25 -268.453680 0.321827 BFGS: 7798 09:21:25 -268.502553 0.198880 BFGS: 7799 09:21:25 -268.453627 0.322011 BFGS: 7800 09:21:25 -268.502520 0.199020 BFGS: 7801 09:21:25 -268.453680 0.321828 BFGS: 7802 09:21:25 -268.502554 0.198881 BFGS: 7803 09:21:25 -268.453627 0.322011 BFGS: 7804 09:21:25 -268.502520 0.199021 BFGS: 7805 09:21:25 -268.453680 0.321829 BFGS: 7806 09:21:25 -268.502554 0.198882 BFGS: 7807 09:21:25 -268.453628 0.322012 BFGS: 7808 09:21:25 -268.502521 0.199021 BFGS: 7809 09:21:25 -268.453681 0.321830 BFGS: 7810 09:21:25 -268.502555 0.198882 BFGS: 7811 09:21:25 -268.453628 0.322012 BFGS: 7812 09:21:25 -268.502522 0.199021 BFGS: 7813 09:21:25 -268.453681 0.321831 BFGS: 7814 09:21:26 -268.502556 0.198883 BFGS: 7815 09:21:26 -268.453629 0.322012 BFGS: 7816 09:21:26 -268.502523 0.199021 BFGS: 7817 09:21:26 -268.453682 0.321832 BFGS: 7818 09:21:26 -268.502556 0.198883 BFGS: 7819 09:21:26 -268.453629 0.322013 BFGS: 7820 09:21:26 -268.502523 0.199021 BFGS: 7821 09:21:26 -268.453682 0.321833 BFGS: 7822 09:21:26 -268.502557 0.198884 BFGS: 7823 09:21:26 -268.453630 0.322013 BFGS: 7824 09:21:26 -268.502524 0.199022 BFGS: 7825 09:21:26 -268.453682 0.321833 BFGS: 7826 09:21:26 -268.502557 0.198885 BFGS: 7827 09:21:26 -268.453630 0.322014 BFGS: 7828 09:21:26 -268.502525 0.199022 BFGS: 7829 09:21:26 -268.453683 0.321834 BFGS: 7830 09:21:26 -268.502558 0.198885 BFGS: 7831 09:21:26 -268.453631 0.322014 BFGS: 7832 09:21:26 -268.502525 0.199022 BFGS: 7833 09:21:26 -268.453683 0.321835 BFGS: 7834 09:21:27 -268.502558 0.198886 BFGS: 7835 09:21:27 -268.453631 0.322014 BFGS: 7836 09:21:27 -268.502526 0.199022 BFGS: 7837 09:21:27 -268.453683 0.321836 BFGS: 7838 09:21:27 -268.502559 0.198886 BFGS: 7839 09:21:27 -268.453632 0.322015 BFGS: 7840 09:21:27 -268.502527 0.199022 BFGS: 7841 09:21:27 -268.453684 0.321837 BFGS: 7842 09:21:27 -268.502560 0.198887 BFGS: 7843 09:21:27 -268.453632 0.322015 BFGS: 7844 09:21:27 -268.502527 0.199023 BFGS: 7845 09:21:27 -268.453684 0.321838 BFGS: 7846 09:21:27 -268.502560 0.198888 BFGS: 7847 09:21:27 -268.453633 0.322016 BFGS: 7848 09:21:27 -268.502528 0.199023 BFGS: 7849 09:21:27 -268.453684 0.321839 BFGS: 7850 09:21:27 -268.502561 0.198888 BFGS: 7851 09:21:27 -268.453633 0.322016 BFGS: 7852 09:21:27 -268.502529 0.199023 BFGS: 7853 09:21:28 -268.453685 0.321840 BFGS: 7854 09:21:28 -268.502561 0.198889 BFGS: 7855 09:21:28 -268.453634 0.322016 BFGS: 7856 09:21:28 -268.502529 0.199023 BFGS: 7857 09:21:28 -268.453685 0.321841 BFGS: 7858 09:21:28 -268.502562 0.198889 BFGS: 7859 09:21:28 -268.453634 0.322017 BFGS: 7860 09:21:28 -268.502530 0.199024 BFGS: 7861 09:21:28 -268.453686 0.321841 BFGS: 7862 09:21:28 -268.502563 0.198890 BFGS: 7863 09:21:28 -268.453635 0.322017 BFGS: 7864 09:21:28 -268.502531 0.199024 BFGS: 7865 09:21:28 -268.453686 0.321842 BFGS: 7866 09:21:28 -268.502563 0.198891 BFGS: 7867 09:21:28 -268.453635 0.322018 BFGS: 7868 09:21:28 -268.502531 0.199024 BFGS: 7869 09:21:28 -268.453686 0.321843 BFGS: 7870 09:21:28 -268.502564 0.198891 BFGS: 7871 09:21:28 -268.453636 0.322018 BFGS: 7872 09:21:28 -268.502532 0.199024 BFGS: 7873 09:21:28 -268.453687 0.321844 BFGS: 7874 09:21:28 -268.502564 0.198892 BFGS: 7875 09:21:28 -268.453637 0.322018 BFGS: 7876 09:21:29 -268.502533 0.199024 BFGS: 7877 09:21:29 -268.453687 0.321845 BFGS: 7878 09:21:29 -268.502565 0.198892 BFGS: 7879 09:21:29 -268.453637 0.322019 BFGS: 7880 09:21:29 -268.502533 0.199025 BFGS: 7881 09:21:29 -268.453687 0.321846 BFGS: 7882 09:21:29 -268.502566 0.198893 BFGS: 7883 09:21:29 -268.453638 0.322019 BFGS: 7884 09:21:29 -268.502534 0.199025 BFGS: 7885 09:21:29 -268.453688 0.321847 BFGS: 7886 09:21:29 -268.502566 0.198894 BFGS: 7887 09:21:29 -268.453638 0.322020 BFGS: 7888 09:21:29 -268.502535 0.199025 BFGS: 7889 09:21:29 -268.453688 0.321848 BFGS: 7890 09:21:29 -268.502567 0.198894 BFGS: 7891 09:21:29 -268.453639 0.322020 BFGS: 7892 09:21:29 -268.502535 0.199025 BFGS: 7893 09:21:29 -268.453689 0.321849 BFGS: 7894 09:21:29 -268.502567 0.198895 BFGS: 7895 09:21:30 -268.453639 0.322020 BFGS: 7896 09:21:30 -268.502536 0.199026 BFGS: 7897 09:21:30 -268.453689 0.321850 BFGS: 7898 09:21:30 -268.502568 0.198895 BFGS: 7899 09:21:30 -268.453640 0.322021 BFGS: 7900 09:21:30 -268.502537 0.199026 BFGS: 7901 09:21:30 -268.453689 0.321850 BFGS: 7902 09:21:30 -268.502569 0.198896 BFGS: 7903 09:21:30 -268.453640 0.322021 BFGS: 7904 09:21:30 -268.502538 0.199026 BFGS: 7905 09:21:31 -268.453690 0.321851 BFGS: 7906 09:21:31 -268.502569 0.198896 BFGS: 7907 09:21:31 -268.453641 0.322022 BFGS: 7908 09:21:31 -268.502538 0.199026 BFGS: 7909 09:21:31 -268.453690 0.321852 BFGS: 7910 09:21:31 -268.502570 0.198897 BFGS: 7911 09:21:31 -268.453641 0.322022 BFGS: 7912 09:21:31 -268.502539 0.199026 BFGS: 7913 09:21:31 -268.453690 0.321853 BFGS: 7914 09:21:31 -268.502570 0.198898 BFGS: 7915 09:21:31 -268.453642 0.322022 BFGS: 7916 09:21:31 -268.502540 0.199027 BFGS: 7917 09:21:32 -268.453691 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-268.453748 0.321975 BFGS: 8478 09:22:23 -268.502659 0.198977 BFGS: 8479 09:22:24 -268.453715 0.322089 BFGS: 8480 09:22:24 -268.502638 0.199064 BFGS: 8481 09:22:24 -268.453749 0.321975 BFGS: 8482 09:22:24 -268.502660 0.198977 BFGS: 8483 09:22:24 -268.453716 0.322089 BFGS: 8484 09:22:24 -268.502639 0.199065 BFGS: 8485 09:22:24 -268.453749 0.321976 BFGS: 8486 09:22:24 -268.502660 0.198978 BFGS: 8487 09:22:25 -268.453716 0.322090 BFGS: 8488 09:22:25 -268.502640 0.199065 BFGS: 8489 09:22:25 -268.453749 0.321977 BFGS: 8490 09:22:25 -268.502661 0.198978 BFGS: 8491 09:22:25 -268.453717 0.322090 BFGS: 8492 09:22:25 -268.502640 0.199065 BFGS: 8493 09:22:25 -268.453750 0.321978 BFGS: 8494 09:22:25 -268.502662 0.198979 BFGS: 8495 09:22:25 -268.453718 0.322091 BFGS: 8496 09:22:25 -268.502641 0.199066 BFGS: 8497 09:22:25 -268.453750 0.321979 BFGS: 8498 09:22:26 -268.502662 0.198980 BFGS: 8499 09:22:26 -268.453718 0.322091 BFGS: 8500 09:22:26 -268.502642 0.199066 BFGS: 8501 09:22:26 -268.453751 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-268.502671 0.198987 BFGS: 8551 09:22:30 -268.453725 0.322098 BFGS: 8552 09:22:30 -268.502651 0.199070 BFGS: 8553 09:22:30 -268.453756 0.321990 BFGS: 8554 09:22:30 -268.502672 0.198987 BFGS: 8555 09:22:30 -268.453726 0.322099 BFGS: 8556 09:22:30 -268.502652 0.199070 BFGS: 8557 09:22:31 -268.453757 0.321991 BFGS: 8558 09:22:31 -268.502672 0.198988 BFGS: 8559 09:22:31 -268.453726 0.322099 BFGS: 8560 09:22:31 -268.502653 0.199071 BFGS: 8561 09:22:31 -268.453757 0.321992 BFGS: 8562 09:22:31 -268.502673 0.198988 BFGS: 8563 09:22:31 -268.453727 0.322100 BFGS: 8564 09:22:31 -268.502653 0.199071 BFGS: 8565 09:22:31 -268.453758 0.321993 BFGS: 8566 09:22:31 -268.502674 0.198989 BFGS: 8567 09:22:31 -268.453727 0.322100 BFGS: 8568 09:22:31 -268.502654 0.199071 BFGS: 8569 09:22:32 -268.453758 0.321994 BFGS: 8570 09:22:32 -268.502674 0.198989 BFGS: 8571 09:22:32 -268.453728 0.322101 BFGS: 8572 09:22:32 -268.502655 0.199072 BFGS: 8573 09:22:32 -268.453759 0.321995 BFGS: 8574 09:22:32 -268.502675 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-268.502677 0.199081 BFGS: 8697 09:22:43 -268.453773 0.322020 BFGS: 8698 09:22:43 -268.502696 0.199006 BFGS: 8699 09:22:43 -268.453745 0.322118 BFGS: 8700 09:22:43 -268.502678 0.199082 BFGS: 8701 09:22:43 -268.453773 0.322021 BFGS: 8702 09:22:43 -268.502697 0.199007 BFGS: 8703 09:22:43 -268.453745 0.322119 BFGS: 8704 09:22:43 -268.502679 0.199082 BFGS: 8705 09:22:43 -268.453774 0.322022 BFGS: 8706 09:22:43 -268.502697 0.199007 BFGS: 8707 09:22:43 -268.453746 0.322120 BFGS: 8708 09:22:44 -268.502680 0.199082 BFGS: 8709 09:22:44 -268.453774 0.322023 BFGS: 8710 09:22:44 -268.502698 0.199008 BFGS: 8711 09:22:44 -268.453747 0.322120 BFGS: 8712 09:22:44 -268.502680 0.199083 BFGS: 8713 09:22:44 -268.453775 0.322024 BFGS: 8714 09:22:44 -268.502699 0.199008 BFGS: 8715 09:22:44 -268.453747 0.322121 BFGS: 8716 09:22:44 -268.502681 0.199083 BFGS: 8717 09:22:44 -268.453775 0.322024 BFGS: 8718 09:22:44 -268.502699 0.199009 BFGS: 8719 09:22:44 -268.453748 0.322121 BFGS: 8720 09:22:44 -268.502682 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-268.453781 0.322035 BFGS: 8770 09:22:47 -268.502708 0.199016 BFGS: 8771 09:22:47 -268.453755 0.322128 BFGS: 8772 09:22:47 -268.502691 0.199088 BFGS: 8773 09:22:47 -268.453782 0.322036 BFGS: 8774 09:22:47 -268.502709 0.199016 BFGS: 8775 09:22:48 -268.453755 0.322129 BFGS: 8776 09:22:48 -268.502692 0.199088 BFGS: 8777 09:22:48 -268.453782 0.322037 BFGS: 8778 09:22:48 -268.502710 0.199017 BFGS: 8779 09:22:48 -268.453756 0.322130 BFGS: 8780 09:22:48 -268.502693 0.199088 BFGS: 8781 09:22:48 -268.453783 0.322038 BFGS: 8782 09:22:48 -268.502710 0.199018 BFGS: 8783 09:22:48 -268.453756 0.322130 BFGS: 8784 09:22:48 -268.502694 0.199089 BFGS: 8785 09:22:48 -268.453783 0.322038 BFGS: 8786 09:22:48 -268.502711 0.199018 BFGS: 8787 09:22:48 -268.453757 0.322131 BFGS: 8788 09:22:48 -268.502694 0.199089 BFGS: 8789 09:22:48 -268.453784 0.322039 BFGS: 8790 09:22:48 -268.502712 0.199019 BFGS: 8791 09:22:49 -268.453757 0.322131 BFGS: 8792 09:22:49 -268.502695 0.199089 BFGS: 8793 09:22:49 -268.453784 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-268.502721 0.199025 BFGS: 8843 09:22:52 -268.453764 0.322139 BFGS: 8844 09:22:52 -268.502705 0.199094 BFGS: 8845 09:22:52 -268.453790 0.322051 BFGS: 8846 09:22:52 -268.502722 0.199026 BFGS: 8847 09:22:52 -268.453765 0.322139 BFGS: 8848 09:22:52 -268.502705 0.199094 BFGS: 8849 09:22:52 -268.453791 0.322052 BFGS: 8850 09:22:52 -268.502722 0.199026 BFGS: 8851 09:22:52 -268.453766 0.322140 BFGS: 8852 09:22:52 -268.502706 0.199094 BFGS: 8853 09:22:52 -268.453791 0.322052 BFGS: 8854 09:22:53 -268.502723 0.199027 BFGS: 8855 09:22:53 -268.453766 0.322140 BFGS: 8856 09:22:53 -268.502707 0.199095 BFGS: 8857 09:22:53 -268.453792 0.322053 BFGS: 8858 09:22:53 -268.502724 0.199028 BFGS: 8859 09:22:53 -268.453767 0.322141 BFGS: 8860 09:22:53 -268.502708 0.199095 BFGS: 8861 09:22:53 -268.453792 0.322054 BFGS: 8862 09:22:53 -268.502724 0.199028 BFGS: 8863 09:22:53 -268.453767 0.322142 BFGS: 8864 09:22:53 -268.502708 0.199095 BFGS: 8865 09:22:54 -268.453793 0.322055 BFGS: 8866 09:22:54 -268.502725 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-268.453774 0.322149 BFGS: 8916 09:22:57 -268.502718 0.199100 BFGS: 8917 09:22:57 -268.453799 0.322065 BFGS: 8918 09:22:57 -268.502734 0.199035 BFGS: 8919 09:22:57 -268.453775 0.322150 BFGS: 8920 09:22:57 -268.502719 0.199100 BFGS: 8921 09:22:57 -268.453799 0.322066 BFGS: 8922 09:22:57 -268.502735 0.199036 BFGS: 8923 09:22:58 -268.453775 0.322150 BFGS: 8924 09:22:58 -268.502720 0.199101 BFGS: 8925 09:22:58 -268.453800 0.322067 BFGS: 8926 09:22:58 -268.502736 0.199036 BFGS: 8927 09:22:58 -268.453776 0.322151 BFGS: 8928 09:22:58 -268.502720 0.199101 BFGS: 8929 09:22:58 -268.453800 0.322068 BFGS: 8930 09:22:58 -268.502736 0.199037 BFGS: 8931 09:22:58 -268.453777 0.322151 BFGS: 8932 09:22:58 -268.502721 0.199101 BFGS: 8933 09:22:58 -268.453801 0.322069 BFGS: 8934 09:22:58 -268.502737 0.199037 BFGS: 8935 09:22:59 -268.453777 0.322152 BFGS: 8936 09:22:59 -268.502722 0.199102 BFGS: 8937 09:22:59 -268.453801 0.322070 BFGS: 8938 09:22:59 -268.502738 0.199038 BFGS: 8939 09:22:59 -268.453778 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-268.453935 0.322272 BFGS: 9938 09:24:24 -268.502928 0.199166 BFGS: 9939 09:24:24 -268.453923 0.322313 BFGS: 9940 09:24:24 -268.502920 0.199199 BFGS: 9941 09:24:24 -268.453935 0.322272 BFGS: 9942 09:24:24 -268.502928 0.199167 BFGS: 9943 09:24:24 -268.453924 0.322314 BFGS: 9944 09:24:24 -268.502921 0.199199 BFGS: 9945 09:24:24 -268.453936 0.322273 BFGS: 9946 09:24:24 -268.502929 0.199167 BFGS: 9947 09:24:24 -268.453924 0.322315 BFGS: 9948 09:24:24 -268.502922 0.199200 BFGS: 9949 09:24:24 -268.453937 0.322274 BFGS: 9950 09:24:24 -268.502930 0.199168 BFGS: 9951 09:24:24 -268.453925 0.322315 BFGS: 9952 09:24:25 -268.502923 0.199200 BFGS: 9953 09:24:25 -268.453937 0.322275 BFGS: 9954 09:24:25 -268.502931 0.199168 BFGS: 9955 09:24:25 -268.453926 0.322316 BFGS: 9956 09:24:25 -268.502923 0.199201 BFGS: 9957 09:24:25 -268.453938 0.322276 BFGS: 9958 09:24:25 -268.502932 0.199169 BFGS: 9959 09:24:25 -268.453926 0.322317 BFGS: 9960 09:24:25 -268.502924 0.199201 BFGS: 9961 09:24:25 -268.453938 0.322276 BFGS: 9962 09:24:25 -268.502932 0.199169 BFGS: 9963 09:24:26 -268.453927 0.322317 BFGS: 9964 09:24:26 -268.502925 0.199201 BFGS: 9965 09:24:26 -268.453939 0.322277 BFGS: 9966 09:24:26 -268.502933 0.199170 BFGS: 9967 09:24:26 -268.453928 0.322318 BFGS: 9968 09:24:26 -268.502926 0.199202 BFGS: 9969 09:24:26 -268.453939 0.322278 BFGS: 9970 09:24:26 -268.502934 0.199170 BFGS: 9971 09:24:26 -268.453928 0.322319 BFGS: 9972 09:24:26 -268.502927 0.199202 BFGS: 9973 09:24:27 -268.453940 0.322279 BFGS: 9974 09:24:27 -268.502935 0.199171 BFGS: 9975 09:24:27 -268.453929 0.322320 BFGS: 9976 09:24:27 -268.502928 0.199203 BFGS: 9977 09:24:27 -268.453941 0.322280 BFGS: 9978 09:24:27 -268.502936 0.199172 BFGS: 9979 09:24:27 -268.453929 0.322320 BFGS: 9980 09:24:27 -268.502929 0.199203 BFGS: 9981 09:24:27 -268.453941 0.322280 BFGS: 9982 09:24:27 -268.502937 0.199172 BFGS: 9983 09:24:28 -268.453930 0.322321 BFGS: 9984 09:24:28 -268.502929 0.199204 BFGS: 9985 09:24:28 -268.453942 0.322281 BFGS: 9986 09:24:28 -268.502937 0.199173 BFGS: 9987 09:24:28 -268.453931 0.322322 BFGS: 9988 09:24:28 -268.502930 0.199204 BFGS: 9989 09:24:28 -268.453942 0.322282 BFGS: 9990 09:24:28 -268.502938 0.199173 BFGS: 9991 09:24:28 -268.453931 0.322322 BFGS: 9992 09:24:28 -268.502931 0.199204 BFGS: 9993 09:24:28 -268.453943 0.322283 BFGS: 9994 09:24:28 -268.502939 0.199174 BFGS: 9995 09:24:29 -268.453932 0.322323 BFGS: 9996 09:24:29 -268.502932 0.199205 BFGS: 9997 09:24:29 -268.453944 0.322284 BFGS: 9998 09:24:29 -268.502940 0.199174 BFGS: 9999 09:24:29 -268.453932 0.322324 BFGS: 10000 09:24:29 -268.502933 0.199205 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3284168074591839 eV/Angstrom Maximum stress component: 0.027882721486097137 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.99376841e-01 1.43249195e-28 2.50000000e-01] [1.00000000e+00 9.99376841e-01 2.50000000e-01] [6.23158859e-04 6.23158859e-04 2.50000000e-01] [6.66043508e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.32710174e-01 5.83333333e-01] [6.67289826e-01 3.33956492e-01 5.83333333e-01] [3.32710174e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 6.66043508e-01 9.16666667e-01] [3.33956492e-01 6.67289826e-01 9.16666667e-01] [6.23158859e-04 1.00000000e+00 7.50000000e-01] [1.00000000e+00 6.23158859e-04 7.50000000e-01] [9.99376841e-01 9.99376841e-01 7.50000000e-01] [6.67289826e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.33956492e-01 8.33333333e-02] [6.66043508e-01 3.32710174e-01 8.33333333e-02] [3.33956492e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 6.67289826e-01 4.16666667e-01] [3.32710174e-01 6.66043508e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 9.09848436e-01] [1.00000000e+00 1.00000000e+00 5.90151564e-01] [6.66666667e-01 3.33333333e-01 2.43181769e-01] [6.66666667e-01 3.33333333e-01 9.23484897e-01] [3.33333333e-01 6.66666667e-01 5.76515103e-01] [3.33333333e-01 6.66666667e-01 2.56818231e-01] [1.00000000e+00 1.99371441e-17 9.01515641e-02] [1.00000000e+00 2.95714342e-17 4.09848436e-01] [6.66666667e-01 3.33333333e-01 4.23484897e-01] [6.66666667e-01 3.33333333e-01 7.43181769e-01] [3.33333333e-01 6.66666667e-01 7.56818231e-01] [3.33333333e-01 6.66666667e-01 7.65151026e-02]] cellpar = Cell([[3.141264884200619, 1.7032892127413653e-16, -1.4443149767675455e-15], [-1.5706324421003095, 2.7204151897337185, -7.432505198443697e-15], [-3.692973670200849e-15, -2.270969162179013e-14, 10.324858374682483]]) forces = [[ 3.28416807e-01 1.78077566e-17 -1.51002011e-16] [-1.64208404e-01 2.84417298e-01 -7.77062654e-16] [-1.64208404e-01 -2.84417298e-01 9.28064665e-16] [ 3.28416807e-01 1.78077565e-17 -1.51002011e-16] [-1.64208404e-01 2.84417298e-01 -7.77062654e-16] [-1.64208404e-01 -2.84417298e-01 9.28064665e-16] [ 3.28416807e-01 1.78077566e-17 -1.51002011e-16] [-1.64208404e-01 2.84417298e-01 -7.77062654e-16] [-1.64208404e-01 -2.84417298e-01 9.28064665e-16] [-3.28416807e-01 -1.78077566e-17 1.51002010e-16] [ 1.64208404e-01 -2.84417298e-01 7.77062654e-16] [ 1.64208404e-01 2.84417298e-01 -9.28064665e-16] [-3.28416807e-01 -1.78077558e-17 1.51002011e-16] [ 1.64208404e-01 -2.84417298e-01 7.77062654e-16] [ 1.64208404e-01 2.84417298e-01 -9.28064665e-16] [-3.28416807e-01 -1.78077566e-17 1.51002010e-16] [ 1.64208404e-01 -2.84417298e-01 7.77062654e-16] [ 1.64208404e-01 2.84417298e-01 -9.28064665e-16] [ 1.68563568e-17 1.03657025e-16 -4.71271968e-02] [-1.68563568e-17 -1.03657025e-16 4.71271968e-02] [ 1.68563568e-17 1.03657025e-16 -4.71271968e-02] [-1.68563568e-17 -1.03657025e-16 4.71271968e-02] [ 1.68563568e-17 1.03657025e-16 -4.71271968e-02] [-1.68563568e-17 -1.03657025e-16 4.71271968e-02] [-1.68563568e-17 -1.03657025e-16 4.71271968e-02] [ 1.68563568e-17 1.03657025e-16 -4.71271968e-02] [-1.68563568e-17 -1.03657025e-16 4.71271968e-02] [ 1.68563568e-17 1.03657025e-16 -4.71271968e-02] [-1.68563568e-17 -1.03657025e-16 4.71271968e-02] [ 1.68563568e-17 1.03657025e-16 -4.71271968e-02]] stress = [-4.14617803e-03 -4.14617803e-03 2.78827215e-02 9.57095963e-17 -2.54663240e-17 -1.16023468e-18] energy per atom = -8.950097756485638 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.68474806 0. 0.25 ] [0. 0. 0.84228728]] spacegroup = 167 cell = [[5.3006, 0, 0], [-2.6503, 4.5904542552998, 0], [0, 0, 13.6676]] ========================================= Step Time Energy fmax BFGS: 0 09:24:31 -111.492263 6.267712 BFGS: 1 09:24:31 -112.455799 6.077159 BFGS: 2 09:24:31 -113.334815 5.886438 BFGS: 3 09:24:31 -114.150276 5.695552 BFGS: 4 09:24:31 -114.911863 5.504489 BFGS: 5 09:24:31 -115.625186 5.313301 BFGS: 6 09:24:31 -116.294298 5.122161 BFGS: 7 09:24:31 -116.922739 4.933269 BFGS: 8 09:24:31 -117.514528 4.756231 BFGS: 9 09:24:31 -118.076621 4.595029 BFGS: 10 09:24:31 -118.619817 4.504398 BFGS: 11 09:24:32 -119.164806 4.433929 BFGS: 12 09:24:32 -119.713406 4.366341 BFGS: 13 09:24:32 -120.265029 4.300922 BFGS: 14 09:24:32 -120.819101 4.237151 BFGS: 15 09:24:32 -121.375046 4.174656 BFGS: 16 09:24:32 -121.932284 4.113168 BFGS: 17 09:24:32 -122.490237 4.052607 BFGS: 18 09:24:32 -123.048388 3.993061 BFGS: 19 09:24:32 -123.606253 3.935523 BFGS: 20 09:24:32 -124.164564 3.885683 BFGS: 21 09:24:32 -124.723238 3.832550 BFGS: 22 09:24:32 -125.280686 3.776307 BFGS: 23 09:24:32 -125.835458 3.717201 BFGS: 24 09:24:32 -126.386224 3.655424 BFGS: 25 09:24:32 -126.931815 3.588780 BFGS: 26 09:24:32 -127.472224 3.514179 BFGS: 27 09:24:32 -128.007794 3.438894 BFGS: 28 09:24:32 -128.537827 3.363575 BFGS: 29 09:24:32 -129.061775 3.288523 BFGS: 30 09:24:32 -129.579062 3.213588 BFGS: 31 09:24:32 -130.090122 3.162859 BFGS: 32 09:24:32 -130.602259 3.143003 BFGS: 33 09:24:32 -131.121055 3.131872 BFGS: 34 09:24:32 -131.646822 3.098909 BFGS: 35 09:24:32 -132.173647 3.062456 BFGS: 36 09:24:32 -132.700993 3.026762 BFGS: 37 09:24:33 -133.228467 2.990825 BFGS: 38 09:24:33 -133.755712 2.953991 BFGS: 39 09:24:33 -134.282192 2.914835 BFGS: 40 09:24:33 -134.807139 2.872984 BFGS: 41 09:24:33 -135.329778 2.828636 BFGS: 42 09:24:33 -135.849270 2.780545 BFGS: 43 09:24:33 -136.364597 2.728546 BFGS: 44 09:24:33 -136.873199 2.655864 BFGS: 45 09:24:33 -137.364598 2.564777 BFGS: 46 09:24:33 -137.838673 2.470120 BFGS: 47 09:24:33 -138.297642 2.370466 BFGS: 48 09:24:33 -138.742909 2.266707 BFGS: 49 09:24:33 -139.175550 2.159486 BFGS: 50 09:24:33 -139.596397 2.048930 BFGS: 51 09:24:33 -140.006123 1.935412 BFGS: 52 09:24:33 -140.405351 1.858707 BFGS: 53 09:24:33 -140.794544 1.961569 BFGS: 54 09:24:33 -141.174038 2.063300 BFGS: 55 09:24:33 -141.543997 2.162313 BFGS: 56 09:24:33 -141.904430 2.257394 BFGS: 57 09:24:33 -142.255279 2.347794 BFGS: 58 09:24:33 -142.596596 2.433277 BFGS: 59 09:24:33 -142.928474 2.513243 BFGS: 60 09:24:33 -143.250965 2.587096 BFGS: 61 09:24:34 -143.572323 2.674929 BFGS: 62 09:24:34 -143.910994 2.749430 BFGS: 63 09:24:34 -144.260403 2.797089 BFGS: 64 09:24:34 -144.622588 2.824624 BFGS: 65 09:24:34 -144.998259 2.836222 BFGS: 66 09:24:34 -145.387339 2.834379 BFGS: 67 09:24:34 -145.789346 2.821310 BFGS: 68 09:24:34 -146.204076 2.801484 BFGS: 69 09:24:34 -146.631736 2.776389 BFGS: 70 09:24:34 -147.072516 2.746773 BFGS: 71 09:24:34 -147.518049 2.713745 BFGS: 72 09:24:34 -147.966847 2.677559 BFGS: 73 09:24:34 -148.421337 2.641141 BFGS: 74 09:24:34 -148.886867 2.605016 BFGS: 75 09:24:34 -149.361864 2.568113 BFGS: 76 09:24:34 -149.845213 2.529713 BFGS: 77 09:24:34 -150.335895 2.527477 BFGS: 78 09:24:34 -150.831151 2.620997 BFGS: 79 09:24:34 -151.316431 2.703114 BFGS: 80 09:24:34 -151.790061 2.792100 BFGS: 81 09:24:34 -152.254240 2.893447 BFGS: 82 09:24:34 -152.727039 3.091207 BFGS: 83 09:24:35 -153.212980 3.275767 BFGS: 84 09:24:35 -153.711544 3.447881 BFGS: 85 09:24:35 -154.221978 3.608360 BFGS: 86 09:24:35 -154.743501 3.757992 BFGS: 87 09:24:35 -155.275364 3.897269 BFGS: 88 09:24:35 -155.816893 4.026833 BFGS: 89 09:24:35 -156.367522 4.147297 BFGS: 90 09:24:35 -156.924567 4.238236 BFGS: 91 09:24:35 -157.485518 4.324816 BFGS: 92 09:24:35 -158.051550 4.410727 BFGS: 93 09:24:35 -158.623568 4.496142 BFGS: 94 09:24:35 -159.202189 4.580386 BFGS: 95 09:24:35 -159.787531 4.661462 BFGS: 96 09:24:35 -160.378567 4.737162 BFGS: 97 09:24:35 -160.973730 4.806303 BFGS: 98 09:24:35 -161.569839 4.861423 BFGS: 99 09:24:35 -162.164850 4.911315 BFGS: 100 09:24:35 -162.756638 4.956450 BFGS: 101 09:24:35 -163.343455 4.996594 BFGS: 102 09:24:35 -163.925487 5.060207 BFGS: 103 09:24:35 -164.503121 5.120014 BFGS: 104 09:24:35 -165.075924 5.170025 BFGS: 105 09:24:36 -165.642656 5.196994 BFGS: 106 09:24:36 -166.211526 5.343020 BFGS: 107 09:24:36 -166.795378 5.494701 BFGS: 108 09:24:36 -167.394277 5.630464 BFGS: 109 09:24:36 -168.008062 5.751860 BFGS: 110 09:24:36 -168.635991 5.857440 BFGS: 111 09:24:36 -169.277284 5.949886 BFGS: 112 09:24:36 -169.931190 6.029233 BFGS: 113 09:24:36 -170.597048 6.095672 BFGS: 114 09:24:36 -171.274246 6.148874 BFGS: 115 09:24:36 -171.961975 6.188291 BFGS: 116 09:24:36 -172.659272 6.213568 BFGS: 117 09:24:36 -173.364877 6.222095 BFGS: 118 09:24:36 -174.076661 6.210620 BFGS: 119 09:24:36 -174.792416 6.178590 BFGS: 120 09:24:36 -175.508358 6.124743 BFGS: 121 09:24:36 -176.220804 6.048693 BFGS: 122 09:24:36 -176.928605 6.007747 BFGS: 123 09:24:36 -177.639230 5.979861 BFGS: 124 09:24:36 -178.348172 5.930863 BFGS: 125 09:24:37 -179.048513 5.857984 BFGS: 126 09:24:37 -179.735227 5.771784 BFGS: 127 09:24:37 -180.404719 5.666469 BFGS: 128 09:24:37 -181.054382 5.546042 BFGS: 129 09:24:37 -181.682305 5.412341 BFGS: 130 09:24:37 -182.286308 5.266414 BFGS: 131 09:24:37 -182.864018 5.109802 BFGS: 132 09:24:37 -183.413711 4.946149 BFGS: 133 09:24:37 -183.934133 4.777009 BFGS: 134 09:24:37 -184.433701 4.719696 BFGS: 135 09:24:37 -184.938554 4.713195 BFGS: 136 09:24:37 -185.447995 4.696421 BFGS: 137 09:24:37 -185.960657 4.673407 BFGS: 138 09:24:37 -186.473390 4.644485 BFGS: 139 09:24:37 -186.984791 4.611124 BFGS: 140 09:24:38 -187.493013 4.572588 BFGS: 141 09:24:38 -187.996913 4.529158 BFGS: 142 09:24:38 -188.495601 4.481468 BFGS: 143 09:24:38 -188.988027 4.429750 BFGS: 144 09:24:38 -189.473137 4.374113 BFGS: 145 09:24:38 -189.947298 4.314617 BFGS: 146 09:24:38 -190.401075 4.236199 BFGS: 147 09:24:38 -190.838933 4.149339 BFGS: 148 09:24:38 -191.262135 4.058272 BFGS: 149 09:24:38 -191.670214 3.955887 BFGS: 150 09:24:38 -192.057996 3.797767 BFGS: 151 09:24:38 -192.422202 3.619026 BFGS: 152 09:24:38 -192.754704 3.418176 BFGS: 153 09:24:38 -193.054758 3.231203 BFGS: 154 09:24:38 -193.325263 3.065222 BFGS: 155 09:24:38 -193.570962 2.914108 BFGS: 156 09:24:38 -193.917129 2.991896 BFGS: 157 09:24:38 -194.305278 3.051559 BFGS: 158 09:24:38 -194.716413 3.091640 BFGS: 159 09:24:38 -195.145797 3.108001 BFGS: 160 09:24:38 -195.588288 3.099727 BFGS: 161 09:24:39 -196.038344 3.066190 BFGS: 162 09:24:39 -196.489993 3.006022 BFGS: 163 09:24:39 -196.937248 2.927252 BFGS: 164 09:24:39 -197.375608 2.822969 BFGS: 165 09:24:39 -197.796341 2.677777 BFGS: 166 09:24:39 -198.190286 2.494266 BFGS: 167 09:24:39 -198.549381 2.277402 BFGS: 168 09:24:39 -198.866476 2.030225 BFGS: 169 09:24:39 -199.135273 1.757550 BFGS: 170 09:24:39 -199.350269 1.464677 BFGS: 171 09:24:39 -199.506171 1.379798 BFGS: 172 09:24:39 -199.600232 1.329197 BFGS: 173 09:24:39 -199.631658 1.261253 BFGS: 174 09:24:39 -199.643416 1.211672 BFGS: 175 09:24:39 -199.670210 1.158036 BFGS: 176 09:24:39 -199.694012 1.124590 BFGS: 177 09:24:39 -199.715168 1.088544 BFGS: 178 09:24:39 -199.734286 1.048948 BFGS: 179 09:24:39 -199.757957 1.004544 BFGS: 180 09:24:39 -199.814871 0.953137 BFGS: 181 09:24:39 -199.904517 0.897821 BFGS: 182 09:24:40 -200.023347 0.843335 BFGS: 183 09:24:40 -200.176480 1.009943 BFGS: 184 09:24:40 -200.376334 1.252400 BFGS: 185 09:24:40 -200.618108 1.446006 BFGS: 186 09:24:40 -200.885607 1.569265 BFGS: 187 09:24:40 -201.172409 1.671144 BFGS: 188 09:24:40 -201.475740 1.806897 BFGS: 189 09:24:40 -201.802865 2.013186 BFGS: 190 09:24:40 -202.155341 2.278938 BFGS: 191 09:24:40 -202.552029 2.606753 BFGS: 192 09:24:40 -202.990848 2.894376 BFGS: 193 09:24:40 -203.459751 3.135340 BFGS: 194 09:24:40 -203.944751 3.286538 BFGS: 195 09:24:40 -204.431542 3.377173 BFGS: 196 09:24:40 -204.912569 3.415601 BFGS: 197 09:24:40 -205.381844 3.409277 BFGS: 198 09:24:40 -205.834493 3.322851 BFGS: 199 09:24:40 -206.249537 3.056549 BFGS: 200 09:24:41 -206.605646 2.742607 BFGS: 201 09:24:41 -206.901399 2.416958 BFGS: 202 09:24:41 -207.138068 2.082273 BFGS: 203 09:24:41 -207.318072 1.741303 BFGS: 204 09:24:41 -207.445178 1.401955 BFGS: 205 09:24:41 -207.525093 1.422984 BFGS: 206 09:24:41 -207.564984 1.539609 BFGS: 207 09:24:41 -207.585791 1.546723 BFGS: 208 09:24:41 -207.641262 1.532398 BFGS: 209 09:24:41 -207.699463 1.504167 BFGS: 210 09:24:41 -207.759531 1.468359 BFGS: 211 09:24:41 -207.820882 1.428118 BFGS: 212 09:24:41 -207.882564 1.386762 BFGS: 213 09:24:41 -207.944404 1.344671 BFGS: 214 09:24:42 -208.006263 1.302366 BFGS: 215 09:24:42 -208.068044 1.260324 BFGS: 216 09:24:42 -208.129695 1.218956 BFGS: 217 09:24:42 -208.191200 1.178671 BFGS: 218 09:24:42 -208.252579 1.139827 BFGS: 219 09:24:42 -208.313871 1.102703 BFGS: 220 09:24:42 -208.375134 1.067539 BFGS: 221 09:24:42 -208.436438 1.051194 BFGS: 222 09:24:42 -208.497862 1.104947 BFGS: 223 09:24:42 -208.559485 1.158502 BFGS: 224 09:24:42 -208.621387 1.211737 BFGS: 225 09:24:42 -208.683639 1.264535 BFGS: 226 09:24:42 -208.746303 1.316854 BFGS: 227 09:24:42 -208.809336 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-293.171218 0.633659 BFGS: 9957 09:33:25 -293.025161 1.025302 BFGS: 9958 09:33:25 -293.171218 0.633659 BFGS: 9959 09:33:25 -293.025161 1.025302 BFGS: 9960 09:33:25 -293.171218 0.633659 BFGS: 9961 09:33:25 -293.025161 1.025302 BFGS: 9962 09:33:25 -293.171218 0.633659 BFGS: 9963 09:33:25 -293.025161 1.025302 BFGS: 9964 09:33:25 -293.171218 0.633659 BFGS: 9965 09:33:25 -293.025161 1.025302 BFGS: 9966 09:33:25 -293.171218 0.633659 BFGS: 9967 09:33:25 -293.025161 1.025302 BFGS: 9968 09:33:25 -293.171218 0.633659 BFGS: 9969 09:33:25 -293.025161 1.025302 BFGS: 9970 09:33:25 -293.171218 0.633659 BFGS: 9971 09:33:25 -293.025161 1.025302 BFGS: 9972 09:33:25 -293.171218 0.633659 BFGS: 9973 09:33:26 -293.025161 1.025302 BFGS: 9974 09:33:26 -293.171218 0.633659 BFGS: 9975 09:33:26 -293.025161 1.025302 BFGS: 9976 09:33:26 -293.171218 0.633659 BFGS: 9977 09:33:26 -293.025161 1.025302 BFGS: 9978 09:33:26 -293.171218 0.633659 BFGS: 9979 09:33:26 -293.025161 1.025302 BFGS: 9980 09:33:26 -293.171218 0.633659 BFGS: 9981 09:33:26 -293.025161 1.025302 BFGS: 9982 09:33:26 -293.171218 0.633659 BFGS: 9983 09:33:26 -293.025161 1.025302 BFGS: 9984 09:33:26 -293.171218 0.633659 BFGS: 9985 09:33:26 -293.025161 1.025302 BFGS: 9986 09:33:26 -293.171218 0.633659 BFGS: 9987 09:33:26 -293.025161 1.025302 BFGS: 9988 09:33:26 -293.171218 0.633659 BFGS: 9989 09:33:26 -293.025161 1.025302 BFGS: 9990 09:33:26 -293.171218 0.633659 BFGS: 9991 09:33:26 -293.025161 1.025302 BFGS: 9992 09:33:26 -293.171218 0.633659 BFGS: 9993 09:33:26 -293.025161 1.025302 BFGS: 9994 09:33:26 -293.171218 0.633659 BFGS: 9995 09:33:26 -293.025161 1.025302 BFGS: 9996 09:33:26 -293.171218 0.633659 BFGS: 9997 09:33:26 -293.025161 1.025302 BFGS: 9998 09:33:26 -293.171218 0.633659 BFGS: 9999 09:33:26 -293.025161 1.025302 BFGS: 10000 09:33:26 -293.171218 0.633659 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0749440952539664 eV/Angstrom Maximum stress component: 0.0006430755304002124 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.70267139e-04 0.00000000e+00 2.50000000e-01] [1.00000000e+00 5.70267139e-04 2.50000000e-01] [9.99429733e-01 9.99429733e-01 2.50000000e-01] [6.67236934e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.33903600e-01 5.83333333e-01] [6.66096400e-01 3.32763066e-01 5.83333333e-01] [3.33903600e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 6.67236934e-01 9.16666667e-01] [3.32763066e-01 6.66096400e-01 9.16666667e-01] [9.99429733e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 9.99429733e-01 7.50000000e-01] [5.70267139e-04 5.70267139e-04 7.50000000e-01] [6.66096400e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.32763066e-01 8.33333333e-02] [6.67236934e-01 3.33903600e-01 8.33333333e-02] [3.32763066e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 6.66096400e-01 4.16666667e-01] [3.33903600e-01 6.67236934e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.75741447e-01] [1.00000000e+00 1.00000000e+00 6.24258553e-01] [6.66666667e-01 3.33333333e-01 2.09074781e-01] [6.66666667e-01 3.33333333e-01 9.57591886e-01] [3.33333333e-01 6.66666667e-01 5.42408114e-01] [3.33333333e-01 6.66666667e-01 2.90925219e-01] [1.00000000e+00 8.92804567e-18 1.24258553e-01] [1.00000000e+00 6.36283701e-17 3.75741447e-01] [6.66666667e-01 3.33333333e-01 4.57591886e-01] [6.66666667e-01 3.33333333e-01 7.09074781e-01] [3.33333333e-01 6.66666667e-01 7.90925219e-01] [3.33333333e-01 6.66666667e-01 4.24081139e-02]] cellpar = Cell([[3.1246000770974818, 6.165942248864449e-16, -1.6912571809900288e-15], [-1.5623000385487409, 2.7059830434332364, -2.6286410307510775e-15], [-3.4020349156836088e-15, -4.5980410954039156e-15, 15.339571728505213]]) forces = [[-1.07494410e+00 -2.12124529e-16 5.81836675e-16] [ 5.37472048e-01 -9.30928894e-01 9.04321220e-16] [ 5.37472048e-01 9.30928894e-01 -1.48615790e-15] [-1.07494410e+00 -2.12124529e-16 5.81836675e-16] [ 5.37472048e-01 -9.30928894e-01 9.04321220e-16] [ 5.37472048e-01 9.30928894e-01 -1.48615790e-15] [-1.07494410e+00 -2.12124529e-16 5.81836675e-16] [ 5.37472048e-01 -9.30928894e-01 9.04321220e-16] [ 5.37472048e-01 9.30928894e-01 -1.48615790e-15] [ 1.07494410e+00 2.12124529e-16 -5.81836675e-16] [-5.37472048e-01 9.30928894e-01 -9.04321220e-16] [-5.37472048e-01 -9.30928894e-01 1.48615790e-15] [ 1.07494410e+00 2.12124530e-16 -5.81836675e-16] [-5.37472048e-01 9.30928894e-01 -9.04321220e-16] [-5.37472048e-01 -9.30928894e-01 1.48615790e-15] [ 1.07494410e+00 2.12124529e-16 -5.81836675e-16] [-5.37472048e-01 9.30928894e-01 -9.04321220e-16] [-5.37472048e-01 -9.30928894e-01 1.48615790e-15] [ 2.72085477e-19 3.67738791e-19 -1.22681713e-03] [-2.72085477e-19 -3.67738791e-19 1.22681713e-03] [ 2.72085478e-19 3.67738791e-19 -1.22681713e-03] [-2.72085477e-19 -3.67738791e-19 1.22681713e-03] [ 2.72085477e-19 3.67738791e-19 -1.22681713e-03] [-2.72085477e-19 -3.67738791e-19 1.22681713e-03] [-2.72085478e-19 -3.67738791e-19 1.22681713e-03] [ 2.72085478e-19 3.67738791e-19 -1.22681713e-03] [-2.72085478e-19 -3.67738791e-19 1.22681713e-03] [ 2.72085477e-19 3.67738791e-19 -1.22681713e-03] [-2.72085477e-19 -3.67738791e-19 1.22681713e-03] [ 2.72085477e-19 3.67738791e-19 -1.22681713e-03]] stress = [6.43075530e-04 6.43075530e-04 2.32547077e-04 4.91334254e-19 2.68493448e-19 5.69965375e-19] energy per atom = -9.772373932153917 ===============================================