element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_oC32_63_c2f_cf Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.9552', '2.5831564', '2.5363066', '0.7422047', '0.18264386', '0.95388013', '0.88119548', '0.7016208', '0.91839579', '0.85864633', '0.4339456'] Parameter values for parameter set 1: ['3.8458', '2.630402', '2.6638931', '0.28043604', '0.70069426', '0.81678213', '0.43386671', '0.44772365', '0.61994119', '0.37125094', '0.43976338'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.7422047 0.25 ] [0. 0.95388013 0.88119548] [0. 0.7016208 0.91839579] [0. 0.18264386 0.25 ] [0. 0.85864633 0.4339456 ]] spacegroup = 63 cell = [[3.9552, 0, 0], [0, 10.2169, 0], [0, 0, 10.0316]] ========================================= Step Time Energy fmax BFGS: 0 16:52:45 -167.669754 69.0352 BFGS: 1 16:52:45 -186.989523 32.3675 BFGS: 2 16:52:45 -197.879953 26.2969 BFGS: 3 16:52:45 -203.252507 25.9419 BFGS: 4 16:52:46 -206.720723 23.9744 BFGS: 5 16:52:46 -209.700615 22.5470 BFGS: 6 16:52:46 -212.481804 21.7899 BFGS: 7 16:52:46 -215.108090 20.9521 BFGS: 8 16:52:46 -217.607376 20.3176 BFGS: 9 16:52:46 -220.059930 19.7225 BFGS: 10 16:52:46 -222.473624 19.1706 BFGS: 11 16:52:46 -224.883768 18.6285 BFGS: 12 16:52:47 -227.298012 18.0835 BFGS: 13 16:52:47 -229.722169 17.5177 BFGS: 14 16:52:47 -232.150338 16.9238 BFGS: 15 16:52:47 -234.573694 16.2932 BFGS: 16 16:52:47 -236.978714 15.6257 BFGS: 17 16:52:47 -239.351355 14.9219 BFGS: 18 16:52:47 -241.676989 14.3745 BFGS: 19 16:52:47 -243.941056 13.8628 BFGS: 20 16:52:48 -246.133233 13.3590 BFGS: 21 16:52:48 -248.244177 12.8630 BFGS: 22 16:52:48 -250.267622 12.3741 BFGS: 23 16:52:48 -252.202597 11.8960 BFGS: 24 16:52:48 -254.045383 11.4273 BFGS: 25 16:52:48 -255.794952 10.9679 BFGS: 26 16:52:49 -257.454333 10.5187 BFGS: 27 16:52:49 -259.027576 10.0802 BFGS: 28 16:52:49 -260.520113 9.6530 BFGS: 29 16:52:49 -261.938433 9.2374 BFGS: 30 16:52:49 -263.289151 8.8333 BFGS: 31 16:52:50 -264.579430 8.4417 BFGS: 32 16:52:50 -265.817276 8.0626 BFGS: 33 16:52:50 -267.010762 7.6959 BFGS: 34 16:52:50 -268.169834 7.3396 BFGS: 35 16:52:50 -269.304997 6.9983 BFGS: 36 16:52:50 -270.422516 6.6689 BFGS: 37 16:52:50 -271.533029 6.3508 BFGS: 38 16:52:50 -272.647558 6.0436 BFGS: 39 16:52:51 -273.811783 5.7603 BFGS: 40 16:52:51 -275.078106 5.5055 BFGS: 41 16:52:51 -276.517026 5.8978 BFGS: 42 16:52:51 -278.229353 6.9585 BFGS: 43 16:52:51 -280.331955 8.2104 BFGS: 44 16:52:51 -282.911779 9.2175 BFGS: 45 16:52:51 -285.776244 7.9823 BFGS: 46 16:52:52 -287.155979 5.4085 BFGS: 47 16:52:52 -287.707151 5.2588 BFGS: 48 16:52:52 -288.206448 5.2533 BFGS: 49 16:52:52 -288.672087 5.2345 BFGS: 50 16:52:52 -289.112910 5.2182 BFGS: 51 16:52:52 -289.533150 5.2016 BFGS: 52 16:52:52 -289.936734 5.1874 BFGS: 53 16:52:53 -290.325733 5.1647 BFGS: 54 16:52:53 -290.701170 5.1364 BFGS: 55 16:52:53 -291.053416 5.1055 BFGS: 56 16:52:53 -291.386344 5.0708 BFGS: 57 16:52:53 -291.702992 5.0410 BFGS: 58 16:52:53 -292.005535 5.0006 BFGS: 59 16:52:54 -292.296065 4.9577 BFGS: 60 16:52:54 -292.576417 4.9126 BFGS: 61 16:52:54 -292.848474 4.8658 BFGS: 62 16:52:54 -293.113200 4.8184 BFGS: 63 16:52:54 -293.371878 4.7701 BFGS: 64 16:52:54 -293.625639 4.7216 BFGS: 65 16:52:54 -293.875490 4.6732 BFGS: 66 16:52:55 -294.122319 4.6255 BFGS: 67 16:52:55 -294.366901 4.5786 BFGS: 68 16:52:55 -294.609904 4.5330 BFGS: 69 16:52:55 -294.851894 4.4889 BFGS: 70 16:52:55 -295.093341 4.4465 BFGS: 71 16:52:56 -295.334624 4.4060 BFGS: 72 16:52:56 -295.576129 4.3665 BFGS: 73 16:52:56 -295.817959 4.3358 BFGS: 74 16:52:56 -296.060385 4.3016 BFGS: 75 16:52:57 -296.303383 4.2688 BFGS: 76 16:52:57 -296.546987 4.2382 BFGS: 77 16:52:57 -296.791193 4.2096 BFGS: 78 16:52:57 -297.035953 4.1830 BFGS: 79 16:52:57 -297.281185 4.1584 BFGS: 80 16:52:57 -297.526777 4.1357 BFGS: 81 16:52:57 -297.772591 4.1148 BFGS: 82 16:52:58 -298.018465 4.0956 BFGS: 83 16:52:58 -298.264218 4.0782 BFGS: 84 16:52:58 -298.509650 4.0624 BFGS: 85 16:52:58 -298.754547 4.0481 BFGS: 86 16:52:58 -298.998749 4.0381 BFGS: 87 16:52:58 -299.241956 4.0266 BFGS: 88 16:52:58 -299.483936 4.0162 BFGS: 89 16:52:58 -299.724457 4.0074 BFGS: 90 16:52:58 -299.963239 3.9992 BFGS: 91 16:52:59 -300.200032 3.9920 BFGS: 92 16:52:59 -300.434606 3.9862 BFGS: 93 16:52:59 -300.666717 3.9804 BFGS: 94 16:52:59 -300.896131 3.9754 BFGS: 95 16:52:59 -301.122638 3.9721 BFGS: 96 16:52:59 -301.346022 3.9713 BFGS: 97 16:52:59 -301.566069 3.9702 BFGS: 98 16:53:00 -301.782937 3.9870 BFGS: 99 16:53:00 -301.995886 4.0019 BFGS: 100 16:53:00 -302.205617 4.0212 BFGS: 101 16:53:00 -302.411790 4.0353 BFGS: 102 16:53:00 -302.613934 4.0467 BFGS: 103 16:53:00 -302.812035 4.0561 BFGS: 104 16:53:00 -303.006111 4.0636 BFGS: 105 16:53:00 -303.196121 4.0694 BFGS: 106 16:53:00 -303.382116 4.0830 BFGS: 107 16:53:01 -303.564279 4.1457 BFGS: 108 16:53:01 -303.742499 4.2045 BFGS: 109 16:53:01 -303.916877 4.2594 BFGS: 110 16:53:01 -304.087538 4.3104 BFGS: 111 16:53:01 -304.254697 4.3593 BFGS: 112 16:53:01 -304.418438 4.4020 BFGS: 113 16:53:01 -304.578983 4.4407 BFGS: 114 16:53:01 -304.736712 4.4753 BFGS: 115 16:53:01 -304.891460 4.5060 BFGS: 116 16:53:01 -305.043679 4.5326 BFGS: 117 16:53:01 -305.193645 4.5551 BFGS: 118 16:53:01 -305.341651 4.5736 BFGS: 119 16:53:02 -305.488011 4.5879 BFGS: 120 16:53:02 -305.633152 4.5983 BFGS: 121 16:53:02 -305.777340 4.6046 BFGS: 122 16:53:02 -305.920962 4.6090 BFGS: 123 16:53:02 -306.064383 4.6076 BFGS: 124 16:53:02 -306.208109 4.6067 BFGS: 125 16:53:02 -306.352555 4.5972 BFGS: 126 16:53:02 -306.498280 4.5838 BFGS: 127 16:53:02 -306.645833 4.5665 BFGS: 128 16:53:02 -306.795817 4.5452 BFGS: 129 16:53:03 -306.948888 4.5199 BFGS: 130 16:53:03 -307.105765 4.4906 BFGS: 131 16:53:03 -307.267281 4.4592 BFGS: 132 16:53:03 -307.433874 4.4217 BFGS: 133 16:53:03 -307.606791 4.3799 BFGS: 134 16:53:03 -307.787182 4.3334 BFGS: 135 16:53:03 -307.976257 4.2820 BFGS: 136 16:53:03 -308.175178 4.2255 BFGS: 137 16:53:04 -308.386012 4.1672 BFGS: 138 16:53:04 -308.608755 4.0988 BFGS: 139 16:53:04 -308.846690 4.0232 BFGS: 140 16:53:04 -309.102081 3.9393 BFGS: 141 16:53:04 -309.377650 3.8464 BFGS: 142 16:53:04 -309.640255 3.7545 BFGS: 143 16:53:04 -309.886663 3.6659 BFGS: 144 16:53:05 -310.120629 3.5850 BFGS: 145 16:53:05 -310.344614 3.5026 BFGS: 146 16:53:05 -310.560073 3.4183 BFGS: 147 16:53:05 -310.768346 3.3373 BFGS: 148 16:53:05 -310.970122 3.2531 BFGS: 149 16:53:05 -311.165927 3.1682 BFGS: 150 16:53:05 -311.356075 3.0824 BFGS: 151 16:53:05 -311.540738 2.9953 BFGS: 152 16:53:06 -311.719993 2.9068 BFGS: 153 16:53:06 -311.893851 2.8167 BFGS: 154 16:53:06 -312.062278 2.7247 BFGS: 155 16:53:06 -312.225227 2.6309 BFGS: 156 16:53:06 -312.382612 2.5367 BFGS: 157 16:53:06 -312.534393 2.4392 BFGS: 158 16:53:07 -312.680478 2.3396 BFGS: 159 16:53:07 -312.820804 2.2382 BFGS: 160 16:53:07 -312.955327 2.1349 BFGS: 161 16:53:07 -313.084018 2.0298 BFGS: 162 16:53:07 -313.206870 1.9230 BFGS: 163 16:53:07 -313.323900 1.8146 BFGS: 164 16:53:07 -313.435151 1.7049 BFGS: 165 16:53:08 -313.540695 1.5939 BFGS: 166 16:53:08 -313.640632 1.4819 BFGS: 167 16:53:08 -313.735100 1.3691 BFGS: 168 16:53:08 -313.824270 1.2558 BFGS: 169 16:53:09 -313.908354 1.1423 BFGS: 170 16:53:09 -313.987607 1.0289 BFGS: 171 16:53:09 -314.062329 0.9775 BFGS: 172 16:53:09 -314.132924 1.0480 BFGS: 173 16:53:09 -314.199851 1.1172 BFGS: 174 16:53:09 -314.263601 1.1840 BFGS: 175 16:53:09 -314.324504 1.2506 BFGS: 176 16:53:09 -314.383124 1.3164 BFGS: 177 16:53:10 -314.440033 1.3798 BFGS: 178 16:53:10 -314.495732 1.4438 BFGS: 179 16:53:10 -314.550864 1.5077 BFGS: 180 16:53:10 -314.605981 1.5713 BFGS: 181 16:53:10 -314.661587 1.6349 BFGS: 182 16:53:11 -314.718212 1.6961 BFGS: 183 16:53:11 -314.776106 1.7659 BFGS: 184 16:53:11 -314.835435 1.8315 BFGS: 185 16:53:11 -314.896123 1.8981 BFGS: 186 16:53:12 -315.095238 1.9612 BFGS: 187 16:53:12 -315.313353 2.0416 BFGS: 188 16:53:12 -315.616919 2.1372 BFGS: 189 16:53:12 -315.990200 2.2118 BFGS: 190 16:53:12 -316.456203 2.2640 BFGS: 191 16:53:13 -317.073627 2.2897 BFGS: 192 16:53:13 -317.906730 2.5149 BFGS: 193 16:53:13 -319.046423 3.0556 BFGS: 194 16:53:13 -320.558875 3.7305 BFGS: 195 16:53:13 -322.372803 4.4847 BFGS: 196 16:53:13 -324.513057 5.3043 BFGS: 197 16:53:13 -326.997756 6.1562 BFGS: 198 16:53:13 -329.822296 6.9714 BFGS: 199 16:53:13 -332.947244 7.6258 BFGS: 200 16:53:14 -336.258658 7.8873 BFGS: 201 16:53:14 -339.546981 7.3681 BFGS: 202 16:53:14 -341.687892 6.3157 BFGS: 203 16:53:14 -342.771888 5.5268 BFGS: 204 16:53:14 -343.482300 4.9857 BFGS: 205 16:53:14 -344.045328 4.5698 BFGS: 206 16:53:14 -344.525413 4.2372 BFGS: 207 16:53:14 -344.959139 4.0514 BFGS: 208 16:53:14 -345.355362 3.9986 BFGS: 209 16:53:15 -345.728005 3.9462 BFGS: 210 16:53:15 -346.076036 3.8882 BFGS: 211 16:53:15 -346.408827 3.8330 BFGS: 212 16:53:15 -346.722669 3.7760 BFGS: 213 16:53:15 -347.025661 3.7223 BFGS: 214 16:53:15 -347.313059 3.6632 BFGS: 215 16:53:15 -347.593004 3.6091 BFGS: 216 16:53:15 -347.860548 3.5529 BFGS: 217 16:53:16 -348.123483 3.5031 BFGS: 218 16:53:16 -348.376204 3.4517 BFGS: 219 16:53:16 -348.625128 3.4054 BFGS: 220 16:53:16 -348.866878 3.3600 BFGS: 221 16:53:16 -349.106142 3.3203 BFGS: 222 16:53:16 -349.341360 3.2828 BFGS: 223 16:53:16 -349.575278 3.2542 BFGS: 224 16:53:16 -349.807088 3.2243 BFGS: 225 16:53:16 -350.038781 3.1998 BFGS: 226 16:53:16 -350.270060 3.1776 BFGS: 227 16:53:16 -350.502182 3.1597 BFGS: 228 16:53:17 -350.735308 3.1850 BFGS: 229 16:53:17 -350.970184 3.3927 BFGS: 230 16:53:17 -351.206039 3.6028 BFGS: 231 16:53:17 -351.443094 3.8138 BFGS: 232 16:53:17 -351.679597 4.0282 BFGS: 233 16:53:17 -351.916457 4.2455 BFGS: 234 16:53:17 -352.153850 4.4652 BFGS: 235 16:53:17 -352.392753 4.6864 BFGS: 236 16:53:17 -352.631860 4.9110 BFGS: 237 16:53:18 -352.872057 5.1396 BFGS: 238 16:53:18 -353.113105 5.3704 BFGS: 239 16:53:18 -353.355576 5.6048 BFGS: 240 16:53:18 -353.600220 5.8440 BFGS: 241 16:53:18 -353.845314 6.0819 BFGS: 242 16:53:18 -354.092056 6.3262 BFGS: 243 16:53:18 -354.340001 6.5724 BFGS: 244 16:53:19 -354.589795 6.8161 BFGS: 245 16:53:19 -354.842444 7.0695 BFGS: 246 16:53:19 -355.096228 7.3261 BFGS: 247 16:53:19 -355.352850 7.5835 BFGS: 248 16:53:19 -355.610237 7.8439 BFGS: 249 16:53:20 -355.870037 8.1083 BFGS: 250 16:53:20 -356.131619 8.3738 BFGS: 251 16:53:20 -356.395808 8.6407 BFGS: 252 16:53:20 -356.663241 8.9104 BFGS: 253 16:53:21 -356.933414 9.1812 BFGS: 254 16:53:21 -357.205765 9.4552 BFGS: 255 16:53:21 -357.481699 9.7307 BFGS: 256 16:53:21 -357.759961 10.0092 BFGS: 257 16:53:21 -358.041323 10.2904 BFGS: 258 16:53:21 -358.325669 10.5731 BFGS: 259 16:53:22 -358.613352 10.8583 BFGS: 260 16:53:22 -358.904379 11.1451 BFGS: 261 16:53:22 -359.199047 11.4339 BFGS: 262 16:53:22 -359.498020 11.7239 BFGS: 263 16:53:22 -359.800665 12.0165 BFGS: 264 16:53:23 -360.109441 12.3095 BFGS: 265 16:53:23 -360.420623 12.6055 BFGS: 266 16:53:23 -360.736935 12.9047 BFGS: 267 16:53:23 -361.057315 13.2026 BFGS: 268 16:53:24 -361.382933 13.5026 BFGS: 269 16:53:24 -361.713337 13.8021 BFGS: 270 16:53:24 -362.049264 14.1028 BFGS: 271 16:53:24 -362.390611 14.4031 BFGS: 272 16:53:24 -362.738544 14.7016 BFGS: 273 16:53:24 -363.091913 15.0017 BFGS: 274 16:53:25 -363.451760 15.3014 BFGS: 275 16:53:25 -363.818392 15.5965 BFGS: 276 16:53:25 -364.191546 15.8930 BFGS: 277 16:53:25 -364.571620 16.1868 BFGS: 278 16:53:25 -364.958749 16.4770 BFGS: 279 16:53:25 -365.352935 16.7650 BFGS: 280 16:53:25 -365.754371 17.0493 BFGS: 281 16:53:25 -366.163091 17.3293 BFGS: 282 16:53:25 -366.579061 17.6041 BFGS: 283 16:53:26 -367.002313 17.8726 BFGS: 284 16:53:26 -367.432672 18.1341 BFGS: 285 16:53:26 -367.869810 18.3881 BFGS: 286 16:53:26 -368.313565 18.6335 BFGS: 287 16:53:26 -368.763468 18.8690 BFGS: 288 16:53:26 -369.219067 19.0943 BFGS: 289 16:53:26 -369.679860 19.3088 BFGS: 290 16:53:26 -370.145681 19.5121 BFGS: 291 16:53:26 -370.615365 19.6963 BFGS: 292 16:53:26 -371.088900 19.8728 BFGS: 293 16:53:27 -371.564772 20.0363 BFGS: 294 16:53:27 -372.042829 20.1863 BFGS: 295 16:53:27 -372.523695 20.3205 BFGS: 296 16:53:27 -373.004065 20.4448 BFGS: 297 16:53:27 -373.484372 20.5554 BFGS: 298 16:53:27 -373.963660 20.6514 BFGS: 299 16:53:27 -374.441799 20.7353 BFGS: 300 16:53:28 -374.918287 20.8064 BFGS: 301 16:53:28 -375.393055 20.8664 BFGS: 302 16:53:28 -375.865959 20.9155 BFGS: 303 16:53:28 -376.337168 20.9552 BFGS: 304 16:53:28 -376.806953 20.9847 BFGS: 305 16:53:28 -377.276193 21.0102 BFGS: 306 16:53:28 -377.745103 21.0258 BFGS: 307 16:53:28 -378.214302 21.0373 BFGS: 308 16:53:28 -378.684646 21.0429 BFGS: 309 16:53:28 -379.156898 21.0436 BFGS: 310 16:53:28 -379.632086 21.0386 BFGS: 311 16:53:29 -380.111532 21.0241 BFGS: 312 16:53:29 -380.594990 21.0138 BFGS: 313 16:53:29 -381.083859 20.9963 BFGS: 314 16:53:29 -381.578350 20.9737 BFGS: 315 16:53:29 -382.079331 20.9470 BFGS: 316 16:53:29 -382.587237 20.9153 BFGS: 317 16:53:29 -383.102720 20.8795 BFGS: 318 16:53:29 -383.626214 20.8391 BFGS: 319 16:53:29 -384.158234 20.7947 BFGS: 320 16:53:30 -384.699172 20.7461 BFGS: 321 16:53:30 -385.249445 20.6937 BFGS: 322 16:53:30 -385.809393 20.6375 BFGS: 323 16:53:30 -386.379501 20.5708 BFGS: 324 16:53:30 -386.960926 20.5080 BFGS: 325 16:53:30 -387.552662 20.4410 BFGS: 326 16:53:30 -388.155853 20.3719 BFGS: 327 16:53:30 -388.774265 20.2961 BFGS: 328 16:53:30 -389.402388 20.2210 BFGS: 329 16:53:30 -390.041308 20.1425 BFGS: 330 16:53:30 -390.691065 20.0635 BFGS: 331 16:53:31 -391.352235 19.9826 BFGS: 332 16:53:31 -392.024814 19.9006 BFGS: 333 16:53:31 -392.709086 19.8173 BFGS: 334 16:53:31 -393.405140 19.7332 BFGS: 335 16:53:31 -394.113183 19.6476 BFGS: 336 16:53:31 -394.833018 19.5622 BFGS: 337 16:53:31 -395.564745 19.4751 BFGS: 338 16:53:31 -396.308547 19.3897 BFGS: 339 16:53:31 -397.064514 19.3023 BFGS: 340 16:53:32 -397.832651 19.2190 BFGS: 341 16:53:32 -398.612880 19.1312 BFGS: 342 16:53:32 -399.405287 19.0931 BFGS: 343 16:53:32 -400.209787 19.0572 BFGS: 344 16:53:32 -401.026594 19.0228 BFGS: 345 16:53:32 -401.855783 18.9854 BFGS: 346 16:53:33 -402.697660 18.9521 BFGS: 347 16:53:33 -403.553271 18.9269 BFGS: 348 16:53:33 -404.419722 18.8802 BFGS: 349 16:53:33 -405.299123 18.8544 BFGS: 350 16:53:33 -406.189884 18.8122 BFGS: 351 16:53:33 -407.093537 18.7864 BFGS: 352 16:53:33 -408.008835 18.7471 BFGS: 353 16:53:34 -408.937016 18.7218 BFGS: 354 16:53:34 -409.877023 18.6848 BFGS: 355 16:53:34 -410.829969 18.6644 BFGS: 356 16:53:34 -411.795545 18.6292 BFGS: 357 16:53:34 -412.774372 18.6053 BFGS: 358 16:53:34 -413.767639 18.5789 BFGS: 359 16:53:35 -414.772811 18.5433 BFGS: 360 16:53:35 -415.790918 18.5249 BFGS: 361 16:53:35 -416.820988 18.4892 BFGS: 362 16:53:35 -417.864566 18.4748 BFGS: 363 16:53:35 -418.921037 18.4481 BFGS: 364 16:53:35 -419.990733 18.4218 BFGS: 365 16:53:35 -421.073177 18.3981 BFGS: 366 16:53:35 -422.168440 18.3722 BFGS: 367 16:53:35 -423.277199 18.3534 BFGS: 368 16:53:35 -424.398097 18.3186 BFGS: 369 16:53:36 -425.534082 18.3160 BFGS: 370 16:53:36 -426.683325 18.2717 BFGS: 371 16:53:36 -427.851106 18.3004 BFGS: 372 16:53:36 -429.026314 18.1915 BFGS: 373 16:53:36 -430.224343 18.3054 BFGS: 374 16:53:36 -431.419340 17.9995 BFGS: 375 16:53:36 -432.637492 18.4107 BFGS: 376 16:53:36 -433.865868 19.5024 BFGS: 377 16:53:36 -435.108852 19.4495 BFGS: 378 16:53:37 -436.365766 19.3965 BFGS: 379 16:53:37 -437.645188 19.3501 BFGS: 380 16:53:37 -438.938686 19.2876 BFGS: 381 16:53:37 -440.251954 19.2309 BFGS: 382 16:53:37 -441.579266 19.1587 BFGS: 383 16:53:37 -442.927524 19.0899 BFGS: 384 16:53:37 -444.290324 19.0043 BFGS: 385 16:53:38 -445.674753 18.9223 BFGS: 386 16:53:38 -447.073818 18.8186 BFGS: 387 16:53:38 -448.496189 18.7173 BFGS: 388 16:53:38 -449.934543 18.5907 BFGS: 389 16:53:38 -451.395772 18.4696 BFGS: 390 16:53:38 -452.874007 18.3155 BFGS: 391 16:53:38 -454.379297 18.1674 BFGS: 392 16:53:38 -455.899868 17.9730 BFGS: 393 16:53:38 -457.453290 17.7941 BFGS: 394 16:53:39 -459.021263 17.7041 BFGS: 395 16:53:39 -460.635531 17.7726 BFGS: 396 16:53:39 -462.237480 17.7985 BFGS: 397 16:53:39 -463.832794 17.8090 BFGS: 398 16:53:39 -465.386236 17.8072 BFGS: 399 16:53:39 -466.811877 17.7538 BFGS: 400 16:53:40 -467.947126 17.6233 BFGS: 401 16:53:40 -469.217093 17.4877 BFGS: 402 16:53:40 -470.418050 17.3759 BFGS: 403 16:53:40 -471.620458 17.2553 BFGS: 404 16:53:40 -472.824149 17.1286 BFGS: 405 16:53:40 -474.025528 16.9912 BFGS: 406 16:53:40 -475.224203 16.8587 BFGS: 407 16:53:41 -476.418922 16.6981 BFGS: 408 16:53:41 -477.606525 16.5222 BFGS: 409 16:53:41 -478.785583 16.3311 BFGS: 410 16:53:41 -479.955550 16.1302 BFGS: 411 16:53:41 -481.116387 15.9064 BFGS: 412 16:53:41 -482.265320 15.6725 BFGS: 413 16:53:42 -483.401054 15.4165 BFGS: 414 16:53:42 -484.522212 15.1350 BFGS: 415 16:53:42 -485.628401 14.8479 BFGS: 416 16:53:42 -486.717177 14.5230 BFGS: 417 16:53:42 -487.788678 14.1788 BFGS: 418 16:53:42 -488.841005 13.8080 BFGS: 419 16:53:42 -489.873729 13.4109 BFGS: 420 16:53:42 -490.884510 12.9922 BFGS: 421 16:53:43 -491.871992 12.5482 BFGS: 422 16:53:43 -492.833539 12.0667 BFGS: 423 16:53:43 -493.768278 11.5553 BFGS: 424 16:53:43 -494.674396 11.0102 BFGS: 425 16:53:43 -495.549464 10.4304 BFGS: 426 16:53:43 -496.391627 9.8197 BFGS: 427 16:53:43 -497.198042 9.1649 BFGS: 428 16:53:43 -497.966920 8.4694 BFGS: 429 16:53:43 -498.695768 7.7308 BFGS: 430 16:53:43 -499.382070 6.9464 BFGS: 431 16:53:44 -500.023255 6.1133 BFGS: 432 16:53:44 -500.616802 6.0370 BFGS: 433 16:53:44 -501.160592 6.2047 BFGS: 434 16:53:44 -501.651860 6.3679 BFGS: 435 16:53:44 -502.089181 6.5316 BFGS: 436 16:53:44 -502.472139 6.6892 BFGS: 437 16:53:44 -502.803626 6.8328 BFGS: 438 16:53:44 -503.094036 6.9672 BFGS: 439 16:53:45 -503.374846 7.0821 BFGS: 440 16:53:45 -503.628965 7.0985 BFGS: 441 16:53:45 -503.893894 7.0589 BFGS: 442 16:53:45 -504.178944 6.9906 BFGS: 443 16:53:45 -504.479866 6.8994 BFGS: 444 16:53:45 -504.792521 6.7962 BFGS: 445 16:53:45 -505.113516 6.6847 BFGS: 446 16:53:45 -505.440491 6.5673 BFGS: 447 16:53:45 -505.771952 6.4488 BFGS: 448 16:53:46 -506.106310 6.5842 BFGS: 449 16:53:46 -506.443242 6.8041 BFGS: 450 16:53:46 -506.782406 7.0357 BFGS: 451 16:53:46 -507.122547 7.2829 BFGS: 452 16:53:46 -507.463808 7.5431 BFGS: 453 16:53:46 -507.806335 7.8188 BFGS: 454 16:53:46 -508.149839 8.1124 BFGS: 455 16:53:46 -508.494015 8.4252 BFGS: 456 16:53:46 -508.838860 8.7585 BFGS: 457 16:53:46 -509.184273 9.1142 BFGS: 458 16:53:47 -509.530249 9.4940 BFGS: 459 16:53:47 -509.876624 9.9000 BFGS: 460 16:53:47 -510.223631 10.3341 BFGS: 461 16:53:47 -510.571415 10.7987 BFGS: 462 16:53:47 -510.920388 11.2987 BFGS: 463 16:53:47 -511.269881 11.8327 BFGS: 464 16:53:48 -511.621228 12.4058 BFGS: 465 16:53:48 -511.975440 13.0235 BFGS: 466 16:53:48 -512.333753 13.6903 BFGS: 467 16:53:48 -512.697480 14.4131 BFGS: 468 16:53:48 -513.067130 15.1988 BFGS: 469 16:53:48 -513.446135 16.0573 BFGS: 470 16:53:49 -513.836462 16.9961 BFGS: 471 16:53:49 -514.235305 18.0192 BFGS: 472 16:53:49 -514.551847 18.8230 BFGS: 473 16:53:49 -514.808493 19.2644 BFGS: 474 16:53:49 -515.040849 19.1668 BFGS: 475 16:53:49 -515.257768 18.3996 BFGS: 476 16:53:50 -515.421424 17.4545 BFGS: 477 16:53:50 -515.567148 16.5733 BFGS: 478 16:53:50 -515.709030 15.7984 BFGS: 479 16:53:50 -515.850797 15.1231 BFGS: 480 16:53:50 -515.992697 14.5337 BFGS: 481 16:53:50 -516.133379 14.0159 BFGS: 482 16:53:50 -516.271805 13.5566 BFGS: 483 16:53:50 -516.404650 13.1496 BFGS: 484 16:53:50 -516.531964 12.7667 BFGS: 485 16:53:51 -516.651695 12.4157 BFGS: 486 16:53:51 -516.763168 12.0776 BFGS: 487 16:53:51 -516.864784 11.7534 BFGS: 488 16:53:51 -516.957048 11.4224 BFGS: 489 16:53:51 -517.038430 11.0931 BFGS: 490 16:53:51 -517.110127 10.7328 BFGS: 491 16:53:51 -517.170627 10.3646 BFGS: 492 16:53:51 -517.219811 9.9444 BFGS: 493 16:53:52 -517.260699 9.5053 BFGS: 494 16:53:52 -517.299604 9.0196 BFGS: 495 16:53:52 -517.340242 8.6951 BFGS: 496 16:53:52 -517.384355 8.5062 BFGS: 497 16:53:52 -517.405927 8.5074 BFGS: 498 16:53:52 -517.419574 8.5046 BFGS: 499 16:53:52 -517.428826 8.4179 BFGS: 500 16:53:53 -517.441760 8.1430 BFGS: 501 16:53:53 -517.450122 7.8595 BFGS: 502 16:53:53 -517.454799 7.6805 BFGS: 503 16:53:53 -517.456980 7.6509 BFGS: 504 16:53:53 -517.458561 7.6933 BFGS: 505 16:53:53 -517.459407 7.7588 BFGS: 506 16:53:53 -517.459959 7.8332 BFGS: 507 16:53:54 -517.460223 7.8754 BFGS: 508 16:53:54 -517.460354 7.8974 BFGS: 509 16:53:54 -517.460408 7.8973 BFGS: 510 16:53:54 -517.460436 7.8839 BFGS: 511 16:53:54 -517.460441 7.8735 BFGS: 512 16:53:55 -517.460447 7.8504 BFGS: 513 16:53:55 -517.460448 7.8460 BFGS: 514 16:53:55 -517.460449 7.8382 BFGS: 515 16:53:55 -517.460450 7.8357 BFGS: 516 16:53:56 -517.460456 7.8270 BFGS: 517 16:53:56 -517.460468 7.8162 BFGS: 518 16:53:56 -517.460501 7.7969 BFGS: 519 16:53:56 -517.460585 7.7670 BFGS: 520 16:53:57 -517.460807 7.7179 BFGS: 521 16:53:57 -517.461387 7.6393 BFGS: 522 16:53:57 -517.462905 7.5123 BFGS: 523 16:53:57 -517.466871 7.3083 BFGS: 524 16:53:57 -517.477239 6.9821 BFGS: 525 16:53:57 -517.504320 6.4637 BFGS: 526 16:53:58 -517.575112 5.6484 BFGS: 527 16:53:58 -517.760934 5.1191 BFGS: 528 16:53:58 -517.953689 4.8930 BFGS: 529 16:53:58 -518.132166 4.7782 BFGS: 530 16:53:58 -518.309153 4.7054 BFGS: 531 16:53:59 -518.486070 4.8830 BFGS: 532 16:53:59 -518.664577 5.0522 BFGS: 533 16:53:59 -518.844140 5.2032 BFGS: 534 16:53:59 -519.024608 5.3412 BFGS: 535 16:53:59 -519.205842 5.4691 BFGS: 536 16:54:00 -519.387760 5.5864 BFGS: 537 16:54:00 -519.569731 5.7011 BFGS: 538 16:54:00 -519.752777 5.8160 BFGS: 539 16:54:00 -519.936108 5.9196 BFGS: 540 16:54:00 -520.118196 6.0151 BFGS: 541 16:54:00 -520.301833 6.1050 BFGS: 542 16:54:01 -520.485666 6.1880 BFGS: 543 16:54:01 -520.669516 6.2652 BFGS: 544 16:54:01 -520.853243 6.3363 BFGS: 545 16:54:01 -521.036761 6.4013 BFGS: 546 16:54:01 -521.220065 6.4622 BFGS: 547 16:54:02 -521.402725 6.5132 BFGS: 548 16:54:02 -521.584410 6.5616 BFGS: 549 16:54:02 -521.766046 6.6014 BFGS: 550 16:54:02 -521.947169 6.6345 BFGS: 551 16:54:02 -522.127506 6.6602 BFGS: 552 16:54:03 -522.306932 6.6784 BFGS: 553 16:54:03 -522.485440 6.6920 BFGS: 554 16:54:03 -522.662428 6.6961 BFGS: 555 16:54:03 -522.838326 6.6946 BFGS: 556 16:54:03 -523.012810 6.6840 BFGS: 557 16:54:04 -523.185684 6.6654 BFGS: 558 16:54:04 -523.356788 6.6387 BFGS: 559 16:54:04 -523.526072 6.6073 BFGS: 560 16:54:04 -523.692646 6.5711 BFGS: 561 16:54:04 -523.857902 6.5213 BFGS: 562 16:54:05 -524.020609 6.4664 BFGS: 563 16:54:05 -524.181116 6.3989 BFGS: 564 16:54:05 -524.338547 6.3307 BFGS: 565 16:54:05 -524.493452 6.2468 BFGS: 566 16:54:05 -524.645216 6.1523 BFGS: 567 16:54:06 -524.793696 6.0487 BFGS: 568 16:54:06 -524.938757 5.9331 BFGS: 569 16:54:06 -525.079431 5.8207 BFGS: 570 16:54:06 -525.216731 5.6920 BFGS: 571 16:54:06 -525.350235 5.5519 BFGS: 572 16:54:06 -525.479513 5.4024 BFGS: 573 16:54:06 -525.604269 5.2447 BFGS: 574 16:54:07 -525.724420 5.0762 BFGS: 575 16:54:07 -525.839641 4.8981 BFGS: 576 16:54:07 -525.949747 4.7103 BFGS: 577 16:54:07 -526.054508 4.5129 BFGS: 578 16:54:07 -526.153760 4.3066 BFGS: 579 16:54:07 -526.247142 4.0902 BFGS: 580 16:54:08 -526.334648 3.8637 BFGS: 581 16:54:08 -526.415905 3.6272 BFGS: 582 16:54:08 -526.490765 3.3806 BFGS: 583 16:54:08 -526.558770 3.1256 BFGS: 584 16:54:08 -526.620084 2.8546 BFGS: 585 16:54:08 -526.674140 2.5783 BFGS: 586 16:54:09 -526.720814 2.2909 BFGS: 587 16:54:09 -526.760071 1.9875 BFGS: 588 16:54:09 -526.791391 1.6711 BFGS: 589 16:54:09 -526.814533 1.3402 BFGS: 590 16:54:09 -526.829354 0.9808 BFGS: 591 16:54:09 -526.835347 0.8469 BFGS: 592 16:54:10 -526.836667 0.8099 BFGS: 593 16:54:10 -526.847367 0.4083 BFGS: 594 16:54:10 -526.852976 0.1701 BFGS: 595 16:54:10 -526.855254 0.0988 BFGS: 596 16:54:10 -526.855465 0.0216 BFGS: 597 16:54:10 -526.855478 0.0111 BFGS: 598 16:54:11 -526.855479 0.0052 BFGS: 599 16:54:11 -526.855479 0.0018 BFGS: 600 16:54:11 -526.855479 0.0000 BFGS: 601 16:54:11 -526.855479 0.0000 BFGS: 602 16:54:11 -526.855479 0.0000 BFGS: 603 16:54:12 -526.855479 0.0000 BFGS: 604 16:54:12 -526.855479 0.0000 BFGS: 605 16:54:12 -526.855479 0.0000 BFGS: 606 16:54:12 -526.855479 0.0000 BFGS: 607 16:54:12 -526.855479 0.0000 BFGS: 608 16:54:12 -526.855479 0.0000 BFGS: 609 16:54:12 -526.855479 0.0000 Minimization converged after 609 steps. Maximum force component: 5.341718760863126e-09 eV/Angstrom Maximum stress component: 2.720403635663958e-10 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 4.81188403e-01 2.50000000e-01] [0.00000000e+00 5.18811597e-01 7.50000000e-01] [5.00000000e-01 9.81188403e-01 2.50000000e-01] [5.00000000e-01 1.88115970e-02 7.50000000e-01] [1.99984032e-33 9.54510907e-01 8.27026210e-01] [0.00000000e+00 4.54890932e-02 3.27026210e-01] [1.22058921e-33 9.54510907e-01 6.72973790e-01] [1.53560422e-33 4.54890932e-02 1.72973790e-01] [5.00000000e-01 4.54510907e-01 8.27026210e-01] [5.00000000e-01 5.45489093e-01 3.27026210e-01] [5.00000000e-01 4.54510907e-01 6.72973790e-01] [5.00000000e-01 5.45489093e-01 1.72973790e-01] [1.00358189e-35 5.69683237e-01 1.68895860e-01] [0.00000000e+00 4.30316763e-01 6.68895860e-01] [4.76220570e-35 5.69683237e-01 3.31104140e-01] [7.06580303e-36 4.30316763e-01 8.31104140e-01] [5.00000000e-01 6.96832368e-02 1.68895860e-01] [5.00000000e-01 9.30316763e-01 6.68895860e-01] [5.00000000e-01 6.96832368e-02 3.31104140e-01] [5.00000000e-01 9.30316763e-01 8.31104140e-01] [6.71342272e-35 2.10304654e-01 2.50000000e-01] [6.60509358e-35 7.89695346e-01 7.50000000e-01] [5.00000000e-01 7.10304654e-01 2.50000000e-01] [5.00000000e-01 2.89695346e-01 7.50000000e-01] [0.00000000e+00 8.91208405e-01 4.30065956e-01] [1.61416039e-35 1.08791595e-01 9.30065956e-01] [7.06931300e-36 8.91208405e-01 6.99340439e-02] [0.00000000e+00 1.08791595e-01 5.69934044e-01] [5.00000000e-01 3.91208405e-01 4.30065956e-01] [5.00000000e-01 6.08791595e-01 9.30065956e-01] [5.00000000e-01 3.91208405e-01 6.99340439e-02] [5.00000000e-01 6.08791595e-01 5.69934044e-01]] cellpar = Cell([[2.7304567140526395, -5.942186147782247e-35, 0.0], [-1.6566861686322064e-34, 12.547394899962022, 0.0], [0.0, 0.0, 8.203657665657653]]) forces = [[-4.17232206e-44 3.16002955e-09 0.00000000e+00] [ 4.17232206e-44 -3.16002955e-09 4.04471551e-31] [ 8.41386936e-32 3.16002955e-09 0.00000000e+00] [ 6.73109548e-32 -3.16002955e-09 0.00000000e+00] [-6.48163487e-45 4.90905483e-10 4.38285400e-09] [ 6.48163487e-45 -4.90905483e-10 4.38285400e-09] [ 5.38487639e-31 4.90905483e-10 -4.38285400e-09] [-5.38487639e-31 -4.90905483e-10 -4.38285400e-09] [-6.48163487e-45 4.90905483e-10 4.38285400e-09] [ 6.48163487e-45 -4.90905483e-10 4.38285400e-09] [-5.38487639e-31 4.90905483e-10 -4.38285400e-09] [ 5.38487639e-31 -4.90905483e-10 -4.38285400e-09] [ 2.42375721e-44 -1.83570307e-09 2.85511252e-09] [-2.42375721e-44 1.83570307e-09 2.85511252e-09] [ 2.42375721e-44 -1.83570307e-09 -2.85511252e-09] [-2.42375721e-44 1.83570307e-09 -2.85511252e-09] [ 2.42375721e-44 -1.83570307e-09 2.85511252e-09] [-2.42375721e-44 1.83570307e-09 2.85511252e-09] [ 2.42375721e-44 -1.83570307e-09 -2.85511252e-09] [-2.42375721e-44 1.83570307e-09 -2.85511252e-09] [-5.38487639e-31 -5.34171876e-09 3.23577241e-30] [-7.05289955e-44 5.34171876e-09 0.00000000e+00] [-5.38487639e-31 -5.34171876e-09 6.47154481e-30] [ 2.69243819e-31 5.34171876e-09 -6.47154481e-30] [ 1.34461638e-44 -1.01838435e-09 -1.47928628e-09] [-1.34461638e-44 1.01838435e-09 -1.47928628e-09] [ 1.34461638e-44 -1.01838435e-09 1.47928628e-09] [-1.34461638e-44 1.01838435e-09 1.47928628e-09] [ 1.34461638e-44 -1.01838435e-09 -1.47928628e-09] [-1.34461638e-44 1.01838435e-09 -1.47928628e-09] [ 1.34461638e-44 -1.01838435e-09 1.47928628e-09] [-1.34461638e-44 1.01838435e-09 1.47928628e-09]] stress = [1.61116244e-10 2.72040364e-10 8.53522697e-11 0.00000000e+00 0.00000000e+00 5.75640815e-33] energy per atom = -16.4642337185335 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0.28043604 0.25 ] [0. 0.81678213 0.43386671] [0. 0.44772365 0.61994119] [0. 0.70069426 0.25 ] [0. 0.37125094 0.43976338]] spacegroup = 63 cell = [[3.8458, 0, 0], [0, 10.116, 0], [0, 0, 10.2448]] ========================================= Step Time Energy fmax BFGS: 0 16:54:14 -145.232596 59.4500 BFGS: 1 16:54:15 -173.706575 34.7254 BFGS: 2 16:54:15 -186.206449 33.6752 BFGS: 3 16:54:15 -192.290924 31.1393 BFGS: 4 16:54:15 -197.916163 29.0066 BFGS: 5 16:54:15 -203.664261 27.2445 BFGS: 6 16:54:15 -209.009268 25.4833 BFGS: 7 16:54:15 -213.985924 23.9471 BFGS: 8 16:54:16 -218.763223 22.4703 BFGS: 9 16:54:16 -223.404572 21.0606 BFGS: 10 16:54:16 -227.881484 19.7079 BFGS: 11 16:54:16 -232.150496 18.4222 BFGS: 12 16:54:16 -236.151970 17.2204 BFGS: 13 16:54:16 -239.851666 16.1168 BFGS: 14 16:54:17 -243.240241 15.1082 BFGS: 15 16:54:17 -246.343384 14.1926 BFGS: 16 16:54:17 -249.204725 13.3565 BFGS: 17 16:54:17 -251.881009 12.5749 BFGS: 18 16:54:17 -254.436203 11.8510 BFGS: 19 16:54:17 -256.931639 11.1613 BFGS: 20 16:54:17 -259.385199 10.5137 BFGS: 21 16:54:17 -261.802186 9.9076 BFGS: 22 16:54:17 -264.265696 9.3168 BFGS: 23 16:54:17 -266.957017 8.7193 BFGS: 24 16:54:17 -270.180208 9.0210 BFGS: 25 16:54:17 -274.244502 9.8341 BFGS: 26 16:54:17 -278.142611 7.4344 BFGS: 27 16:54:17 -280.179674 6.7318 BFGS: 28 16:54:17 -281.177087 6.6464 BFGS: 29 16:54:18 -281.975073 6.3741 BFGS: 30 16:54:18 -282.690459 6.1429 BFGS: 31 16:54:18 -283.323303 5.8757 BFGS: 32 16:54:18 -283.940265 5.6560 BFGS: 33 16:54:18 -284.553076 5.4379 BFGS: 34 16:54:18 -285.143939 5.2223 BFGS: 35 16:54:19 -285.732028 5.0168 BFGS: 36 16:54:19 -286.326889 4.8146 BFGS: 37 16:54:19 -286.938396 4.6176 BFGS: 38 16:54:19 -287.575549 5.1229 BFGS: 39 16:54:19 -288.250184 5.8409 BFGS: 40 16:54:19 -288.976316 6.6823 BFGS: 41 16:54:19 -289.771437 7.6670 BFGS: 42 16:54:19 -290.656552 8.8152 BFGS: 43 16:54:19 -291.656890 10.1434 BFGS: 44 16:54:19 -292.800680 11.6552 BFGS: 45 16:54:19 -294.116725 13.3327 BFGS: 46 16:54:19 -295.629659 15.1042 BFGS: 47 16:54:19 -297.345079 16.8273 BFGS: 48 16:54:19 -299.231591 18.2360 BFGS: 49 16:54:20 -301.188798 18.9114 BFGS: 50 16:54:20 -303.115497 18.0193 BFGS: 51 16:54:20 -304.466671 15.6048 BFGS: 52 16:54:20 -305.343835 13.2946 BFGS: 53 16:54:20 -306.015355 11.2727 BFGS: 54 16:54:20 -306.606546 10.7283 BFGS: 55 16:54:20 -307.179066 10.5033 BFGS: 56 16:54:20 -307.739173 10.2084 BFGS: 57 16:54:20 -308.300022 9.7804 BFGS: 58 16:54:20 -308.853708 9.2971 BFGS: 59 16:54:20 -309.404187 8.7089 BFGS: 60 16:54:20 -309.942323 8.0983 BFGS: 61 16:54:21 -310.471373 7.4453 BFGS: 62 16:54:21 -310.985792 6.8184 BFGS: 63 16:54:21 -311.491479 6.1819 BFGS: 64 16:54:21 -311.987759 5.5740 BFGS: 65 16:54:21 -312.479262 4.9676 BFGS: 66 16:54:21 -312.967677 4.3842 BFGS: 67 16:54:21 -313.457485 3.8150 BFGS: 68 16:54:21 -313.940655 3.2825 BFGS: 69 16:54:21 -314.393019 3.2279 BFGS: 70 16:54:21 -314.822101 3.1728 BFGS: 71 16:54:21 -315.234557 3.1161 BFGS: 72 16:54:21 -315.635823 3.0615 BFGS: 73 16:54:22 -316.029239 3.0299 BFGS: 74 16:54:22 -316.417888 3.0764 BFGS: 75 16:54:22 -316.804101 3.1103 BFGS: 76 16:54:22 -317.189704 3.1579 BFGS: 77 16:54:22 -317.576180 3.3219 BFGS: 78 16:54:22 -317.964521 3.4895 BFGS: 79 16:54:22 -318.355896 3.6594 BFGS: 80 16:54:22 -318.750401 3.8311 BFGS: 81 16:54:22 -319.148662 4.0010 BFGS: 82 16:54:23 -319.549687 4.1689 BFGS: 83 16:54:23 -319.953204 4.3300 BFGS: 84 16:54:23 -320.358520 4.4810 BFGS: 85 16:54:23 -320.764615 4.6179 BFGS: 86 16:54:23 -321.170446 4.7375 BFGS: 87 16:54:23 -321.575031 4.8479 BFGS: 88 16:54:23 -321.977641 4.9144 BFGS: 89 16:54:24 -322.376655 4.9398 BFGS: 90 16:54:24 -322.771308 4.9394 BFGS: 91 16:54:24 -323.160393 4.8950 BFGS: 92 16:54:24 -323.543005 4.8016 BFGS: 93 16:54:24 -323.917450 4.6490 BFGS: 94 16:54:24 -324.281697 4.4320 BFGS: 95 16:54:24 -324.632499 4.1440 BFGS: 96 16:54:25 -324.968608 3.7845 BFGS: 97 16:54:25 -325.285193 3.3437 BFGS: 98 16:54:25 -325.578057 3.1853 BFGS: 99 16:54:25 -325.842702 3.2616 BFGS: 100 16:54:25 -326.074807 3.3393 BFGS: 101 16:54:25 -326.272670 3.4066 BFGS: 102 16:54:25 -326.427507 3.4709 BFGS: 103 16:54:25 -326.549690 3.5192 BFGS: 104 16:54:26 -326.662837 3.5493 BFGS: 105 16:54:26 -326.779166 3.5907 BFGS: 106 16:54:26 -326.903605 3.6234 BFGS: 107 16:54:26 -327.037168 3.6518 BFGS: 108 16:54:26 -327.178586 3.6748 BFGS: 109 16:54:26 -327.325291 3.6880 BFGS: 110 16:54:26 -327.476374 3.6916 BFGS: 111 16:54:26 -327.630605 3.6903 BFGS: 112 16:54:27 -327.786449 3.6883 BFGS: 113 16:54:27 -327.943559 3.6923 BFGS: 114 16:54:27 -328.101239 3.7118 BFGS: 115 16:54:27 -328.259087 3.7376 BFGS: 116 16:54:27 -328.416680 3.7750 BFGS: 117 16:54:28 -328.573891 3.8242 BFGS: 118 16:54:28 -328.730247 3.8765 BFGS: 119 16:54:28 -328.885093 3.9454 BFGS: 120 16:54:28 -329.040129 4.0254 BFGS: 121 16:54:28 -329.194359 4.1132 BFGS: 122 16:54:28 -329.347874 4.2041 BFGS: 123 16:54:28 -329.501809 4.3033 BFGS: 124 16:54:28 -329.655398 4.4036 BFGS: 125 16:54:28 -329.809416 4.5063 BFGS: 126 16:54:29 -329.963820 4.6109 BFGS: 127 16:54:29 -330.118681 4.7196 BFGS: 128 16:54:29 -330.272532 4.8253 BFGS: 129 16:54:29 -330.427067 4.9289 BFGS: 130 16:54:29 -330.582231 5.0317 BFGS: 131 16:54:29 -330.737856 5.1325 BFGS: 132 16:54:30 -330.893871 5.2327 BFGS: 133 16:54:30 -331.049817 5.3315 BFGS: 134 16:54:30 -331.205540 5.4254 BFGS: 135 16:54:30 -331.361448 5.5160 BFGS: 136 16:54:30 -331.517329 5.6035 BFGS: 137 16:54:30 -331.673110 5.6815 BFGS: 138 16:54:30 -331.829208 5.7641 BFGS: 139 16:54:30 -331.984337 5.8417 BFGS: 140 16:54:30 -332.138293 5.9159 BFGS: 141 16:54:30 -332.290600 5.9862 BFGS: 142 16:54:30 -332.441184 6.0528 BFGS: 143 16:54:31 -332.589214 6.1164 BFGS: 144 16:54:31 -332.734700 6.1766 BFGS: 145 16:54:31 -332.877132 6.2343 BFGS: 146 16:54:31 -333.015898 6.2900 BFGS: 147 16:54:31 -333.150346 6.3445 BFGS: 148 16:54:31 -333.279728 6.3987 BFGS: 149 16:54:31 -333.403276 6.4513 BFGS: 150 16:54:31 -333.518397 6.5136 BFGS: 151 16:54:32 -333.623070 6.5843 BFGS: 152 16:54:32 -333.717856 6.6586 BFGS: 153 16:54:32 -333.806674 6.7379 BFGS: 154 16:54:32 -333.896387 6.8220 BFGS: 155 16:54:32 -333.993485 6.9040 BFGS: 156 16:54:32 -334.101331 6.9861 BFGS: 157 16:54:32 -334.224188 7.0597 BFGS: 158 16:54:33 -334.365608 7.1290 BFGS: 159 16:54:33 -334.531772 7.1885 BFGS: 160 16:54:33 -334.729382 7.2341 BFGS: 161 16:54:33 -334.961859 7.2621 BFGS: 162 16:54:33 -335.230170 7.2831 BFGS: 163 16:54:33 -335.529965 7.2943 BFGS: 164 16:54:33 -335.855605 7.2915 BFGS: 165 16:54:34 -336.200380 7.2782 BFGS: 166 16:54:34 -336.558495 7.2548 BFGS: 167 16:54:34 -336.926051 7.2231 BFGS: 168 16:54:34 -337.300835 7.1845 BFGS: 169 16:54:34 -337.682077 7.1403 BFGS: 170 16:54:34 -338.069986 7.0913 BFGS: 171 16:54:35 -338.465469 7.0380 BFGS: 172 16:54:35 -338.869961 6.9808 BFGS: 173 16:54:35 -339.285391 6.9194 BFGS: 174 16:54:35 -339.715032 7.5877 BFGS: 175 16:54:35 -340.159999 8.6038 BFGS: 176 16:54:35 -340.623660 9.6474 BFGS: 177 16:54:36 -341.106619 10.7359 BFGS: 178 16:54:36 -341.604934 11.8545 BFGS: 179 16:54:36 -342.109214 12.9671 BFGS: 180 16:54:36 -342.602429 13.9464 BFGS: 181 16:54:36 -343.064174 14.6037 BFGS: 182 16:54:36 -343.483626 14.8349 BFGS: 183 16:54:36 -343.867641 14.7270 BFGS: 184 16:54:37 -344.231035 14.4392 BFGS: 185 16:54:37 -344.584120 14.1052 BFGS: 186 16:54:37 -344.932530 13.7705 BFGS: 187 16:54:37 -345.278650 13.4533 BFGS: 188 16:54:37 -345.623206 13.1618 BFGS: 189 16:54:37 -345.966695 12.8889 BFGS: 190 16:54:38 -346.309177 12.6360 BFGS: 191 16:54:38 -346.650532 12.4054 BFGS: 192 16:54:38 -346.991124 12.1762 BFGS: 193 16:54:38 -347.330356 11.9682 BFGS: 194 16:54:38 -347.668594 11.7635 BFGS: 195 16:54:38 -348.005509 11.5728 BFGS: 196 16:54:38 -348.341275 11.3867 BFGS: 197 16:54:38 -348.675699 11.2121 BFGS: 198 16:54:39 -349.008985 11.0406 BFGS: 199 16:54:39 -349.340996 10.8779 BFGS: 200 16:54:39 -349.671899 10.7181 BFGS: 201 16:54:39 -350.001744 10.5648 BFGS: 202 16:54:39 -350.330490 10.4125 BFGS: 203 16:54:39 -350.658086 10.2699 BFGS: 204 16:54:39 -350.984792 10.1248 BFGS: 205 16:54:40 -351.310508 9.9849 BFGS: 206 16:54:40 -351.635432 9.9570 BFGS: 207 16:54:40 -351.959446 9.9431 BFGS: 208 16:54:40 -352.282708 9.9272 BFGS: 209 16:54:40 -352.605243 9.9078 BFGS: 210 16:54:40 -352.926637 9.8884 BFGS: 211 16:54:40 -353.247606 9.8673 BFGS: 212 16:54:40 -353.567587 9.8428 BFGS: 213 16:54:41 -353.886798 9.8165 BFGS: 214 16:54:41 -354.205181 9.7869 BFGS: 215 16:54:41 -354.522661 9.7547 BFGS: 216 16:54:41 -354.839362 9.7193 BFGS: 217 16:54:41 -355.155284 9.6791 BFGS: 218 16:54:41 -355.469823 9.6375 BFGS: 219 16:54:41 -355.783450 9.5931 BFGS: 220 16:54:42 -356.095716 9.5451 BFGS: 221 16:54:42 -356.407261 9.4928 BFGS: 222 16:54:42 -356.717354 9.4381 BFGS: 223 16:54:42 -357.026006 9.3791 BFGS: 224 16:54:43 -357.333209 9.3141 BFGS: 225 16:54:43 -357.638638 9.2492 BFGS: 226 16:54:43 -357.942395 9.1794 BFGS: 227 16:54:43 -358.244742 9.1045 BFGS: 228 16:54:43 -358.545113 9.0251 BFGS: 229 16:54:44 -358.843897 8.9406 BFGS: 230 16:54:44 -359.140734 8.8517 BFGS: 231 16:54:44 -359.435081 8.7605 BFGS: 232 16:54:44 -359.727810 8.6639 BFGS: 233 16:54:44 -360.017765 8.5629 BFGS: 234 16:54:44 -360.306206 8.4562 BFGS: 235 16:54:44 -360.591242 8.3455 BFGS: 236 16:54:44 -360.875120 8.2304 BFGS: 237 16:54:44 -361.154554 8.1115 BFGS: 238 16:54:45 -361.434321 7.9844 BFGS: 239 16:54:45 -361.707846 7.8589 BFGS: 240 16:54:45 -361.983459 7.7223 BFGS: 241 16:54:45 -362.250886 7.5860 BFGS: 242 16:54:45 -362.522197 7.4402 BFGS: 243 16:54:45 -362.784163 7.3016 BFGS: 244 16:54:46 -363.050257 7.1477 BFGS: 245 16:54:46 -363.308797 7.0000 BFGS: 246 16:54:46 -363.570478 6.8411 BFGS: 247 16:54:46 -363.827287 6.6848 BFGS: 248 16:54:46 -364.086634 6.5196 BFGS: 249 16:54:46 -364.343415 6.3556 BFGS: 250 16:54:46 -364.603072 6.1858 BFGS: 251 16:54:46 -364.862430 6.0160 BFGS: 252 16:54:46 -365.125466 5.8438 BFGS: 253 16:54:47 -365.390729 5.7786 BFGS: 254 16:54:47 -365.661951 5.8201 BFGS: 255 16:54:47 -365.937858 5.8653 BFGS: 256 16:54:47 -366.222221 5.9145 BFGS: 257 16:54:47 -366.514185 5.9679 BFGS: 258 16:54:47 -366.816919 6.0257 BFGS: 259 16:54:47 -367.129176 6.0874 BFGS: 260 16:54:48 -367.453585 6.1531 BFGS: 261 16:54:48 -367.788088 6.2339 BFGS: 262 16:54:48 -368.124626 6.3046 BFGS: 263 16:54:48 -368.462273 6.3789 BFGS: 264 16:54:48 -368.804116 6.4529 BFGS: 265 16:54:48 -369.150224 6.5287 BFGS: 266 16:54:48 -369.502839 6.6063 BFGS: 267 16:54:49 -369.862224 6.6857 BFGS: 268 16:54:49 -370.229977 6.7684 BFGS: 269 16:54:49 -370.607414 6.8512 BFGS: 270 16:54:49 -370.993729 6.9342 BFGS: 271 16:54:49 -371.388972 7.0196 BFGS: 272 16:54:49 -371.793394 7.1061 BFGS: 273 16:54:49 -372.207161 7.1914 BFGS: 274 16:54:49 -372.630314 7.2796 BFGS: 275 16:54:50 -373.061855 7.3683 BFGS: 276 16:54:50 -373.502132 7.4573 BFGS: 277 16:54:50 -373.950331 7.5466 BFGS: 278 16:54:50 -374.408045 7.6364 BFGS: 279 16:54:50 -374.873267 7.7258 BFGS: 280 16:54:50 -375.346241 7.8151 BFGS: 281 16:54:50 -375.825926 7.9041 BFGS: 282 16:54:51 -376.312280 7.9929 BFGS: 283 16:54:51 -376.805489 8.0812 BFGS: 284 16:54:51 -377.303822 8.1713 BFGS: 285 16:54:51 -377.806087 8.2586 BFGS: 286 16:54:51 -378.311410 8.3435 BFGS: 287 16:54:51 -378.818517 8.4295 BFGS: 288 16:54:51 -379.326575 8.5147 BFGS: 289 16:54:51 -379.833502 8.5991 BFGS: 290 16:54:51 -380.337729 8.6815 BFGS: 291 16:54:52 -380.837423 8.7663 BFGS: 292 16:54:52 -381.318954 8.8464 BFGS: 293 16:54:52 -381.810635 8.9281 BFGS: 294 16:54:52 -382.283963 9.0112 BFGS: 295 16:54:52 -382.748997 9.0905 BFGS: 296 16:54:52 -383.201867 9.1693 BFGS: 297 16:54:52 -383.641607 9.2480 BFGS: 298 16:54:52 -384.066432 9.3298 BFGS: 299 16:54:52 -384.471123 9.4084 BFGS: 300 16:54:52 -384.853530 9.4871 BFGS: 301 16:54:52 -385.209811 9.5648 BFGS: 302 16:54:52 -385.534970 9.6452 BFGS: 303 16:54:52 -385.822158 9.7272 BFGS: 304 16:54:53 -386.063590 9.8117 BFGS: 305 16:54:53 -386.249771 9.9015 BFGS: 306 16:54:53 -386.367010 10.0028 BFGS: 307 16:54:53 -386.413838 10.0169 BFGS: 308 16:54:53 -386.537142 10.0275 BFGS: 309 16:54:53 -386.560464 10.0165 BFGS: 310 16:54:53 -386.567543 10.0092 BFGS: 311 16:54:53 -386.582411 9.9953 BFGS: 312 16:54:53 -386.604606 9.9825 BFGS: 313 16:54:53 -386.655131 9.9666 BFGS: 314 16:54:53 -386.746598 9.9555 BFGS: 315 16:54:54 -386.919823 9.9565 BFGS: 316 16:54:54 -387.222515 9.9786 BFGS: 317 16:54:54 -387.623139 10.0161 BFGS: 318 16:54:54 -387.999131 10.0424 BFGS: 319 16:54:54 -388.361675 10.0565 BFGS: 320 16:54:54 -388.717196 10.0627 BFGS: 321 16:54:55 -389.068895 10.0694 BFGS: 322 16:54:55 -389.416987 10.0687 BFGS: 323 16:54:55 -389.761746 10.0655 BFGS: 324 16:54:55 -390.103183 10.0625 BFGS: 325 16:54:55 -390.439959 10.0610 BFGS: 326 16:54:55 -390.773350 10.0575 BFGS: 327 16:54:55 -391.103567 10.0540 BFGS: 328 16:54:55 -391.431223 10.0507 BFGS: 329 16:54:56 -391.757080 10.0475 BFGS: 330 16:54:56 -392.081980 10.0445 BFGS: 331 16:54:56 -392.406812 10.0419 BFGS: 332 16:54:56 -392.732715 10.0419 BFGS: 333 16:54:56 -393.059711 10.0401 BFGS: 334 16:54:56 -393.389943 10.0351 BFGS: 335 16:54:56 -393.722483 10.0341 BFGS: 336 16:54:56 -394.059658 10.0339 BFGS: 337 16:54:56 -394.402125 10.0345 BFGS: 338 16:54:56 -394.750362 10.0359 BFGS: 339 16:54:56 -395.104659 10.0381 BFGS: 340 16:54:57 -395.466011 10.0411 BFGS: 341 16:54:57 -395.835091 10.0448 BFGS: 342 16:54:57 -396.204894 10.0487 BFGS: 343 16:54:57 -396.521853 10.0519 BFGS: 344 16:54:57 -396.802291 10.0541 BFGS: 345 16:54:57 -397.062275 10.0935 BFGS: 346 16:54:57 -397.317094 10.3581 BFGS: 347 16:54:57 -397.577075 10.5541 BFGS: 348 16:54:58 -397.846936 10.6730 BFGS: 349 16:54:58 -398.126244 10.7053 BFGS: 350 16:54:58 -398.410580 10.6420 BFGS: 351 16:54:58 -398.690812 10.4758 BFGS: 352 16:54:58 -398.956182 10.7448 BFGS: 353 16:54:58 -399.195547 11.1807 BFGS: 354 16:54:59 -399.403782 11.6647 BFGS: 355 16:54:59 -399.575738 12.1868 BFGS: 356 16:54:59 -399.711260 12.7231 BFGS: 357 16:54:59 -399.815693 13.2412 BFGS: 358 16:54:59 -399.895018 13.6355 BFGS: 359 16:55:00 -399.963408 13.7984 BFGS: 360 16:55:00 -400.037791 13.6431 BFGS: 361 16:55:00 -400.107908 13.2588 BFGS: 362 16:55:00 -400.172073 12.7709 BFGS: 363 16:55:00 -400.230571 12.1903 BFGS: 364 16:55:01 -400.282040 11.4668 BFGS: 365 16:55:01 -400.316688 10.7283 BFGS: 366 16:55:01 -400.333510 10.4662 BFGS: 367 16:55:01 -400.347845 10.3220 BFGS: 368 16:55:01 -400.352757 10.3578 BFGS: 369 16:55:01 -400.355835 10.4586 BFGS: 370 16:55:02 -400.356701 10.4836 BFGS: 371 16:55:02 -400.358233 10.5210 BFGS: 372 16:55:02 -400.358992 10.5065 BFGS: 373 16:55:02 -400.361428 10.4270 BFGS: 374 16:55:02 -400.364947 10.3246 BFGS: 375 16:55:02 -400.373471 10.1458 BFGS: 376 16:55:02 -400.392068 10.0596 BFGS: 377 16:55:03 -400.437823 10.0828 BFGS: 378 16:55:03 -400.550412 10.1217 BFGS: 379 16:55:03 -400.741850 10.1671 BFGS: 380 16:55:03 -400.996684 10.2103 BFGS: 381 16:55:03 -401.306132 10.2510 BFGS: 382 16:55:03 -401.658619 10.2892 BFGS: 383 16:55:04 -402.044288 10.3274 BFGS: 384 16:55:04 -402.454491 10.3620 BFGS: 385 16:55:04 -402.883622 10.3953 BFGS: 386 16:55:04 -403.326154 10.4273 BFGS: 387 16:55:04 -403.777649 10.4583 BFGS: 388 16:55:04 -404.234537 10.4882 BFGS: 389 16:55:04 -404.694049 10.5172 BFGS: 390 16:55:05 -405.154131 10.5453 BFGS: 391 16:55:05 -405.613343 10.5725 BFGS: 392 16:55:05 -406.070740 10.5988 BFGS: 393 16:55:05 -406.525531 10.6238 BFGS: 394 16:55:05 -406.977093 10.6487 BFGS: 395 16:55:05 -407.425981 10.6736 BFGS: 396 16:55:06 -407.871489 10.6969 BFGS: 397 16:55:06 -408.314307 10.7189 BFGS: 398 16:55:06 -408.753612 10.7405 BFGS: 399 16:55:06 -409.190650 10.7616 BFGS: 400 16:55:06 -409.625207 10.7819 BFGS: 401 16:55:06 -410.057532 10.8015 BFGS: 402 16:55:06 -410.489414 10.8406 BFGS: 403 16:55:06 -410.920201 10.8935 BFGS: 404 16:55:06 -411.350095 10.9447 BFGS: 405 16:55:06 -411.778692 10.9938 BFGS: 406 16:55:06 -412.205581 11.0414 BFGS: 407 16:55:06 -412.630564 11.0875 BFGS: 408 16:55:07 -413.053560 11.1324 BFGS: 409 16:55:07 -413.473269 11.1755 BFGS: 410 16:55:07 -413.891091 11.2186 BFGS: 411 16:55:07 -414.306957 11.2594 BFGS: 412 16:55:07 -414.720474 11.2995 BFGS: 413 16:55:07 -415.131703 11.3380 BFGS: 414 16:55:07 -415.540451 11.3758 BFGS: 415 16:55:07 -415.946821 11.4121 BFGS: 416 16:55:07 -416.350658 11.4479 BFGS: 417 16:55:07 -416.752127 11.4820 BFGS: 418 16:55:08 -417.150844 11.5157 BFGS: 419 16:55:08 -417.543633 11.5531 BFGS: 420 16:55:08 -417.936186 11.5840 BFGS: 421 16:55:08 -418.326515 11.6191 BFGS: 422 16:55:08 -418.715763 11.6454 BFGS: 423 16:55:08 -419.101666 11.6816 BFGS: 424 16:55:08 -419.486538 11.7021 BFGS: 425 16:55:09 -419.867993 11.7393 BFGS: 426 16:55:09 -420.248002 11.7592 BFGS: 427 16:55:09 -420.624112 11.7940 BFGS: 428 16:55:09 -420.998286 11.8199 BFGS: 429 16:55:09 -421.371172 11.8532 BFGS: 430 16:55:09 -421.741492 11.8777 BFGS: 431 16:55:09 -422.110550 11.9065 BFGS: 432 16:55:09 -422.478050 11.9292 BFGS: 433 16:55:10 -422.843287 11.9575 BFGS: 434 16:55:10 -423.206995 11.9817 BFGS: 435 16:55:10 -423.568713 12.0095 BFGS: 436 16:55:10 -423.928923 12.0343 BFGS: 437 16:55:10 -424.287314 12.0621 BFGS: 438 16:55:10 -424.644402 12.0892 BFGS: 439 16:55:10 -424.998992 12.1180 BFGS: 440 16:55:10 -425.352735 12.1412 BFGS: 441 16:55:11 -425.704625 12.1700 BFGS: 442 16:55:11 -426.054547 12.1967 BFGS: 443 16:55:11 -426.403509 12.2283 BFGS: 444 16:55:11 -426.751836 12.2538 BFGS: 445 16:55:11 -427.097799 12.2892 BFGS: 446 16:55:11 -427.443873 12.3124 BFGS: 447 16:55:11 -427.788707 12.3493 BFGS: 448 16:55:11 -428.129930 12.3758 BFGS: 449 16:55:11 -428.471695 12.4140 BFGS: 450 16:55:12 -428.813515 12.4375 BFGS: 451 16:55:12 -429.153227 12.4805 BFGS: 452 16:55:12 -429.492066 12.5048 BFGS: 453 16:55:12 -429.830315 12.5474 BFGS: 454 16:55:12 -430.169059 12.5746 BFGS: 455 16:55:12 -430.506203 12.6177 BFGS: 456 16:55:12 -430.843925 12.6492 BFGS: 457 16:55:12 -431.181672 12.6902 BFGS: 458 16:55:12 -431.520179 12.7238 BFGS: 459 16:55:13 -431.857869 12.7666 BFGS: 460 16:55:13 -432.197104 12.7972 BFGS: 461 16:55:13 -432.536162 12.8412 BFGS: 462 16:55:13 -432.876076 12.8734 BFGS: 463 16:55:13 -433.215755 12.9213 BFGS: 464 16:55:13 -433.557147 12.9533 BFGS: 465 16:55:14 -433.898411 12.9984 BFGS: 466 16:55:14 -434.241554 13.0299 BFGS: 467 16:55:14 -434.584751 13.0735 BFGS: 468 16:55:14 -434.929047 13.1037 BFGS: 469 16:55:14 -435.273893 13.1447 BFGS: 470 16:55:14 -435.620795 13.1716 BFGS: 471 16:55:14 -435.968440 13.2088 BFGS: 472 16:55:14 -436.318233 13.2309 BFGS: 473 16:55:15 -436.669367 13.2621 BFGS: 474 16:55:15 -437.022670 13.2785 BFGS: 475 16:55:15 -437.378388 13.3000 BFGS: 476 16:55:15 -437.736074 13.3108 BFGS: 477 16:55:15 -438.097407 13.3162 BFGS: 478 16:55:15 -438.460558 13.3230 BFGS: 479 16:55:15 -438.830770 13.3071 BFGS: 480 16:55:16 -439.202736 13.3048 BFGS: 481 16:55:16 -439.582967 13.2647 BFGS: 482 16:55:16 -439.966791 13.2558 BFGS: 483 16:55:16 -440.364323 13.1787 BFGS: 484 16:55:16 -440.765886 13.1570 BFGS: 485 16:55:16 -441.188011 13.0630 BFGS: 486 16:55:16 -441.614700 13.5006 BFGS: 487 16:55:16 -442.068522 13.8285 BFGS: 488 16:55:17 -442.531373 14.2627 BFGS: 489 16:55:17 -443.035390 14.5823 BFGS: 490 16:55:17 -443.563903 15.0120 BFGS: 491 16:55:17 -444.080042 15.3064 BFGS: 492 16:55:17 -444.606364 15.6174 BFGS: 493 16:55:17 -445.125529 15.8442 BFGS: 494 16:55:17 -445.675965 16.0811 BFGS: 495 16:55:17 -446.214667 16.2396 BFGS: 496 16:55:18 -446.799104 16.3804 BFGS: 497 16:55:18 -447.375696 16.4738 BFGS: 498 16:55:18 -448.011028 16.5394 BFGS: 499 16:55:18 -448.623907 16.5655 BFGS: 500 16:55:18 -449.295794 16.5664 BFGS: 501 16:55:18 -449.961188 16.5537 BFGS: 502 16:55:18 -450.677329 16.5144 BFGS: 503 16:55:19 -451.402541 16.4655 BFGS: 504 16:55:19 -452.173948 16.4238 BFGS: 505 16:55:19 -452.983353 16.3569 BFGS: 506 16:55:19 -453.830847 16.2783 BFGS: 507 16:55:19 -454.699679 16.1811 BFGS: 508 16:55:19 -455.566203 16.0673 BFGS: 509 16:55:20 -456.461725 15.9257 BFGS: 510 16:55:20 -457.360524 15.7609 BFGS: 511 16:55:20 -458.219301 15.5815 BFGS: 512 16:55:20 -459.008569 15.4022 BFGS: 513 16:55:20 -459.726262 17.0599 BFGS: 514 16:55:20 -460.412477 19.0983 BFGS: 515 16:55:20 -461.042829 20.7195 BFGS: 516 16:55:21 -461.581633 21.7111 BFGS: 517 16:55:21 -462.099462 22.3467 BFGS: 518 16:55:21 -462.624838 22.8311 BFGS: 519 16:55:21 -463.157586 23.1596 BFGS: 520 16:55:21 -463.713059 23.4778 BFGS: 521 16:55:22 -464.275242 23.6740 BFGS: 522 16:55:22 -464.867257 23.9377 BFGS: 523 16:55:22 -465.472640 24.0877 BFGS: 524 16:55:22 -466.103034 24.2821 BFGS: 525 16:55:22 -466.755949 24.4247 BFGS: 526 16:55:22 -467.434869 24.5741 BFGS: 527 16:55:23 -468.138040 24.6936 BFGS: 528 16:55:23 -468.863990 24.8173 BFGS: 529 16:55:23 -469.617783 24.9183 BFGS: 530 16:55:23 -470.398343 25.0064 BFGS: 531 16:55:23 -471.207780 25.0700 BFGS: 532 16:55:23 -472.046243 25.1143 BFGS: 533 16:55:23 -472.914968 25.1305 BFGS: 534 16:55:23 -473.816461 25.1227 BFGS: 535 16:55:24 -474.749010 25.0803 BFGS: 536 16:55:24 -475.716537 25.0127 BFGS: 537 16:55:24 -476.722345 24.9023 BFGS: 538 16:55:24 -477.766067 24.7556 BFGS: 539 16:55:24 -478.847161 24.5666 BFGS: 540 16:55:24 -479.965831 24.3273 BFGS: 541 16:55:25 -481.131724 24.0535 BFGS: 542 16:55:25 -482.338149 23.7217 BFGS: 543 16:55:25 -483.566620 23.3506 BFGS: 544 16:55:25 -484.798455 22.9352 BFGS: 545 16:55:25 -486.028135 22.4819 BFGS: 546 16:55:25 -487.253436 21.9906 BFGS: 547 16:55:25 -488.477061 21.4595 BFGS: 548 16:55:25 -489.676065 20.9099 BFGS: 549 16:55:26 -490.888009 20.2910 BFGS: 550 16:55:26 -492.064447 19.6668 BFGS: 551 16:55:26 -493.245383 18.9790 BFGS: 552 16:55:26 -494.382255 18.2874 BFGS: 553 16:55:26 -495.515998 17.5210 BFGS: 554 16:55:27 -496.595864 16.7655 BFGS: 555 16:55:27 -497.659570 15.9113 BFGS: 556 16:55:27 -498.667038 15.1082 BFGS: 557 16:55:27 -499.628520 14.1444 BFGS: 558 16:55:27 -500.553992 13.3328 BFGS: 559 16:55:27 -501.370330 12.2547 BFGS: 560 16:55:28 -502.184558 11.3998 BFGS: 561 16:55:28 -502.859821 10.3313 BFGS: 562 16:55:28 -503.502227 9.3439 BFGS: 563 16:55:28 -504.025337 8.2867 BFGS: 564 16:55:28 -504.476579 7.2503 BFGS: 565 16:55:28 -504.806847 6.1873 BFGS: 566 16:55:28 -505.031386 5.1269 BFGS: 567 16:55:29 -505.112787 4.6249 BFGS: 568 16:55:29 -505.163651 4.4270 BFGS: 569 16:55:29 -505.247920 4.0802 BFGS: 570 16:55:29 -505.323788 3.7638 BFGS: 571 16:55:29 -505.401921 3.6613 BFGS: 572 16:55:29 -505.478210 3.7854 BFGS: 573 16:55:29 -505.546816 4.1082 BFGS: 574 16:55:29 -505.595056 4.7116 BFGS: 575 16:55:30 -505.611363 5.0622 BFGS: 576 16:55:30 -505.628100 5.6687 BFGS: 577 16:55:30 -505.634351 5.8696 BFGS: 578 16:55:30 -505.638837 6.0898 BFGS: 579 16:55:30 -505.639690 6.0887 BFGS: 580 16:55:30 -505.641475 6.0470 BFGS: 581 16:55:31 -505.642231 6.0222 BFGS: 582 16:55:31 -505.645684 5.9287 BFGS: 583 16:55:31 -505.652323 5.8035 BFGS: 584 16:55:31 -505.671193 5.5478 BFGS: 585 16:55:31 -505.716937 5.1002 BFGS: 586 16:55:31 -505.827984 4.2883 BFGS: 587 16:55:31 -506.056133 3.0046 BFGS: 588 16:55:32 -506.346772 2.8820 BFGS: 589 16:55:32 -506.612437 3.1436 BFGS: 590 16:55:32 -506.834201 3.7188 BFGS: 591 16:55:32 -506.885972 4.0389 BFGS: 592 16:55:32 -506.892383 4.1733 BFGS: 593 16:55:32 -506.894213 4.1878 BFGS: 594 16:55:32 -506.894797 4.2181 BFGS: 595 16:55:32 -506.894941 4.2148 BFGS: 596 16:55:33 -506.895431 4.2097 BFGS: 597 16:55:33 -506.896132 4.2057 BFGS: 598 16:55:33 -506.898459 4.1983 BFGS: 599 16:55:33 -506.904000 4.1850 BFGS: 600 16:55:33 -506.918830 4.1554 BFGS: 601 16:55:33 -506.956512 4.0848 BFGS: 602 16:55:33 -507.051981 3.9154 BFGS: 603 16:55:34 -507.235974 4.9530 BFGS: 604 16:55:34 -507.422569 5.3937 BFGS: 605 16:55:34 -507.618111 5.5317 BFGS: 606 16:55:34 -507.817385 5.4883 BFGS: 607 16:55:34 -508.015315 5.3227 BFGS: 608 16:55:34 -508.207488 5.0707 BFGS: 609 16:55:34 -508.390294 4.7590 BFGS: 610 16:55:34 -508.559580 4.4135 BFGS: 611 16:55:35 -508.716378 4.0271 BFGS: 612 16:55:35 -508.858301 3.6185 BFGS: 613 16:55:35 -508.984366 3.1850 BFGS: 614 16:55:35 -509.092553 2.7660 BFGS: 615 16:55:35 -509.185651 2.3297 BFGS: 616 16:55:35 -509.262593 1.8920 BFGS: 617 16:55:36 -509.323194 1.4519 BFGS: 618 16:55:36 -509.368016 1.0169 BFGS: 619 16:55:36 -509.397318 0.5874 BFGS: 620 16:55:36 -509.411693 0.1667 BFGS: 621 16:55:36 -509.413569 0.0274 BFGS: 622 16:55:36 -509.413582 0.0195 BFGS: 623 16:55:36 -509.413588 0.0025 BFGS: 624 16:55:36 -509.413588 0.0013 BFGS: 625 16:55:37 -509.413588 0.0003 BFGS: 626 16:55:37 -509.413588 0.0001 BFGS: 627 16:55:37 -509.413588 0.0000 BFGS: 628 16:55:37 -509.413588 0.0000 BFGS: 629 16:55:37 -509.413588 0.0000 BFGS: 630 16:55:37 -509.413588 0.0000 BFGS: 631 16:55:37 -509.413588 0.0000 BFGS: 632 16:55:38 -509.413588 0.0000 BFGS: 633 16:55:38 -509.413588 0.0000 Minimization converged after 633 steps. Maximum force component: 2.9339820093853695e-09 eV/Angstrom Maximum stress component: 1.5462847822677508e-10 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 7.08676486e-01 2.50000000e-01] [0.00000000e+00 2.91323514e-01 7.50000000e-01] [5.00000000e-01 2.08676486e-01 2.50000000e-01] [5.00000000e-01 7.91323514e-01 7.50000000e-01] [4.83214755e-35 9.30639793e-01 4.69133957e-01] [1.14144210e-33 6.93602065e-02 9.69133957e-01] [4.14124462e-33 9.30639793e-01 3.08660430e-02] [0.00000000e+00 6.93602065e-02 5.30866043e-01] [5.00000000e-01 4.30639793e-01 4.69133957e-01] [5.00000000e-01 5.69360207e-01 9.69133957e-01] [5.00000000e-01 4.30639793e-01 3.08660430e-02] [5.00000000e-01 5.69360207e-01 5.30866043e-01] [1.51276352e-33 1.65110125e-01 6.63582788e-01] [0.00000000e+00 8.34889875e-01 1.63582788e-01] [1.60729861e-33 1.65110125e-01 8.36417212e-01] [0.00000000e+00 8.34889875e-01 3.36417212e-01] [5.00000000e-01 6.65110125e-01 6.63582788e-01] [5.00000000e-01 3.34889875e-01 1.63582788e-01] [5.00000000e-01 6.65110125e-01 8.36417212e-01] [5.00000000e-01 3.34889875e-01 3.36417212e-01] [2.39841011e-35 7.72209026e-02 2.50000000e-01] [0.00000000e+00 9.22779097e-01 7.50000000e-01] [5.00000000e-01 5.77220903e-01 2.50000000e-01] [5.00000000e-01 4.22779097e-01 7.50000000e-01] [0.00000000e+00 3.50987406e-01 4.46013659e-01] [0.00000000e+00 6.49012594e-01 9.46013659e-01] [0.00000000e+00 3.50987406e-01 5.39863413e-02] [0.00000000e+00 6.49012594e-01 5.53986341e-01] [5.00000000e-01 8.50987406e-01 4.46013659e-01] [5.00000000e-01 1.49012594e-01 9.46013659e-01] [5.00000000e-01 8.50987406e-01 5.39863413e-02] [5.00000000e-01 1.49012594e-01 5.53986341e-01]] cellpar = Cell([[4.072976900754283, -3.295343073617439e-37, 0.0], [4.816438905760278e-35, 9.05478307989533, 0.0], [0.0, 0.0, 7.604653154969307]]) forces = [[-2.00813265e-31 -1.62174213e-09 0.00000000e+00] [ 8.62640422e-45 1.62174213e-09 0.00000000e+00] [-4.01626531e-31 -1.62174213e-09 0.00000000e+00] [ 8.62640422e-45 1.62174213e-09 -2.99950679e-30] [ 1.69668795e-45 3.18973035e-10 -7.92168922e-10] [-1.69668795e-45 -3.18973035e-10 -7.92168922e-10] [ 1.69668795e-45 3.18973035e-10 7.92168922e-10] [-1.69668795e-45 -3.18973035e-10 7.92168922e-10] [ 1.69668795e-45 3.18973035e-10 -7.92168922e-10] [-1.69668795e-45 -3.18973035e-10 -7.92168922e-10] [ 1.69668795e-45 3.18973035e-10 7.92168922e-10] [-1.69668795e-45 -3.18973035e-10 7.92168922e-10] [-6.14004093e-45 -1.15431213e-09 -2.93398201e-09] [ 6.14004093e-45 1.15431213e-09 -2.93398201e-09] [-6.14004093e-45 -1.15431213e-09 2.93398201e-09] [ 6.14004093e-45 1.15431213e-09 2.93398201e-09] [-6.14004093e-45 -1.15431213e-09 -2.93398201e-09] [ 6.14004093e-45 1.15431213e-09 -2.93398201e-09] [-6.14004093e-45 -1.15431213e-09 2.93398201e-09] [ 6.14004093e-45 1.15431213e-09 2.93398201e-09] [-9.07239513e-45 -1.70558729e-09 0.00000000e+00] [ 9.07239513e-45 1.70558729e-09 0.00000000e+00] [-9.07239513e-45 -1.70558729e-09 0.00000000e+00] [ 9.07239513e-45 1.70558729e-09 0.00000000e+00] [ 1.08339868e-44 2.03676206e-09 8.91743367e-11] [-1.08339868e-44 -2.03676206e-09 8.91743367e-11] [ 1.08339868e-44 2.03676206e-09 -8.91743367e-11] [-1.08339868e-44 -2.03676206e-09 -8.91743367e-11] [ 1.08339868e-44 2.03676206e-09 8.91743367e-11] [-1.08339868e-44 -2.03676206e-09 8.91743367e-11] [ 1.08339868e-44 2.03676206e-09 -8.91743367e-11] [-1.08339868e-44 -2.03676206e-09 -8.91743367e-11]] stress = [-1.20277021e-10 9.05898365e-11 1.54628478e-10 0.00000000e+00 0.00000000e+00 3.02132992e-45] energy per atom = -15.9191746316274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1