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 11:04:33 -167.669754 69.035234 BFGS: 1 11:04:34 -186.989523 32.367497 BFGS: 2 11:04:34 -197.879953 26.296889 BFGS: 3 11:04:34 -203.252507 25.941875 BFGS: 4 11:04:34 -206.720723 23.974448 BFGS: 5 11:04:34 -209.700615 22.547035 BFGS: 6 11:04:34 -212.481804 21.789946 BFGS: 7 11:04:34 -215.108090 20.952108 BFGS: 8 11:04:34 -217.607376 20.317647 BFGS: 9 11:04:34 -220.059930 19.722539 BFGS: 10 11:04:34 -222.473624 19.170571 BFGS: 11 11:04:34 -224.883768 18.628543 BFGS: 12 11:04:34 -227.298012 18.083491 BFGS: 13 11:04:34 -229.722169 17.517705 BFGS: 14 11:04:34 -232.150338 16.923788 BFGS: 15 11:04:34 -234.573694 16.293239 BFGS: 16 11:04:34 -236.978714 15.625709 BFGS: 17 11:04:34 -239.351355 14.921918 BFGS: 18 11:04:34 -241.676989 14.374501 BFGS: 19 11:04:34 -243.941056 13.862798 BFGS: 20 11:04:34 -246.133233 13.358973 BFGS: 21 11:04:34 -248.244177 12.863027 BFGS: 22 11:04:34 -250.267622 12.374135 BFGS: 23 11:04:34 -252.202597 11.896015 BFGS: 24 11:04:34 -254.045383 11.427299 BFGS: 25 11:04:34 -255.794952 10.967855 BFGS: 26 11:04:34 -257.454333 10.518710 BFGS: 27 11:04:34 -259.027576 10.080237 BFGS: 28 11:04:34 -260.520113 9.653009 BFGS: 29 11:04:34 -261.938433 9.237407 BFGS: 30 11:04:34 -263.289151 8.833251 BFGS: 31 11:04:34 -264.579430 8.441656 BFGS: 32 11:04:34 -265.817276 8.062603 BFGS: 33 11:04:34 -267.010762 7.695916 BFGS: 34 11:04:35 -268.169834 7.339624 BFGS: 35 11:04:35 -269.304997 6.998346 BFGS: 36 11:04:35 -270.422516 6.668918 BFGS: 37 11:04:35 -271.533029 6.350844 BFGS: 38 11:04:35 -272.647558 6.043582 BFGS: 39 11:04:35 -273.811783 5.760350 BFGS: 40 11:04:35 -275.078106 5.505468 BFGS: 41 11:04:35 -276.517026 5.897830 BFGS: 42 11:04:35 -278.229353 6.958481 BFGS: 43 11:04:35 -280.331955 8.210377 BFGS: 44 11:04:35 -282.911779 9.217471 BFGS: 45 11:04:35 -285.776244 7.982298 BFGS: 46 11:04:35 -287.155979 5.408466 BFGS: 47 11:04:35 -287.707151 5.258785 BFGS: 48 11:04:35 -288.206448 5.253291 BFGS: 49 11:04:35 -288.672087 5.234542 BFGS: 50 11:04:35 -289.112910 5.218217 BFGS: 51 11:04:35 -289.533150 5.201599 BFGS: 52 11:04:35 -289.936734 5.187446 BFGS: 53 11:04:35 -290.325733 5.164692 BFGS: 54 11:04:35 -290.701170 5.136385 BFGS: 55 11:04:35 -291.053416 5.105463 BFGS: 56 11:04:35 -291.386344 5.070772 BFGS: 57 11:04:35 -291.702992 5.041032 BFGS: 58 11:04:35 -292.005535 5.000551 BFGS: 59 11:04:35 -292.296065 4.957671 BFGS: 60 11:04:35 -292.576417 4.912574 BFGS: 61 11:04:35 -292.848474 4.865831 BFGS: 62 11:04:35 -293.113200 4.818415 BFGS: 63 11:04:35 -293.371878 4.770100 BFGS: 64 11:04:36 -293.625639 4.721572 BFGS: 65 11:04:36 -293.875490 4.673219 BFGS: 66 11:04:36 -294.122319 4.625455 BFGS: 67 11:04:36 -294.366901 4.578629 BFGS: 68 11:04:36 -294.609904 4.533043 BFGS: 69 11:04:36 -294.851894 4.488948 BFGS: 70 11:04:36 -295.093341 4.446545 BFGS: 71 11:04:36 -295.334624 4.405988 BFGS: 72 11:04:36 -295.576129 4.366547 BFGS: 73 11:04:36 -295.817959 4.335808 BFGS: 74 11:04:36 -296.060385 4.301615 BFGS: 75 11:04:36 -296.303383 4.268761 BFGS: 76 11:04:36 -296.546987 4.238181 BFGS: 77 11:04:36 -296.791193 4.209582 BFGS: 78 11:04:36 -297.035953 4.183005 BFGS: 79 11:04:36 -297.281185 4.158377 BFGS: 80 11:04:36 -297.526777 4.135650 BFGS: 81 11:04:36 -297.772591 4.114760 BFGS: 82 11:04:37 -298.018465 4.095639 BFGS: 83 11:04:37 -298.264218 4.078216 BFGS: 84 11:04:37 -298.509650 4.062413 BFGS: 85 11:04:37 -298.754547 4.048149 BFGS: 86 11:04:37 -298.998749 4.038108 BFGS: 87 11:04:37 -299.241956 4.026606 BFGS: 88 11:04:37 -299.483936 4.016198 BFGS: 89 11:04:37 -299.724457 4.007350 BFGS: 90 11:04:37 -299.963239 3.999215 BFGS: 91 11:04:38 -300.200032 3.992017 BFGS: 92 11:04:38 -300.434606 3.986203 BFGS: 93 11:04:38 -300.666717 3.980424 BFGS: 94 11:04:38 -300.896131 3.975397 BFGS: 95 11:04:38 -301.122638 3.972066 BFGS: 96 11:04:38 -301.346022 3.971350 BFGS: 97 11:04:38 -301.566069 3.970249 BFGS: 98 11:04:38 -301.782937 3.987050 BFGS: 99 11:04:39 -301.995886 4.001924 BFGS: 100 11:04:39 -302.205617 4.021221 BFGS: 101 11:04:39 -302.411790 4.035261 BFGS: 102 11:04:39 -302.613934 4.046673 BFGS: 103 11:04:39 -302.812035 4.056086 BFGS: 104 11:04:39 -303.006111 4.063606 BFGS: 105 11:04:39 -303.196121 4.069406 BFGS: 106 11:04:40 -303.382116 4.083006 BFGS: 107 11:04:40 -303.564279 4.145670 BFGS: 108 11:04:40 -303.742499 4.204492 BFGS: 109 11:04:40 -303.916877 4.259406 BFGS: 110 11:04:40 -304.087538 4.310352 BFGS: 111 11:04:40 -304.254697 4.359281 BFGS: 112 11:04:40 -304.418438 4.401987 BFGS: 113 11:04:40 -304.578983 4.440657 BFGS: 114 11:04:41 -304.736712 4.475263 BFGS: 115 11:04:41 -304.891460 4.505968 BFGS: 116 11:04:41 -305.043679 4.532584 BFGS: 117 11:04:41 -305.193645 4.555108 BFGS: 118 11:04:41 -305.341651 4.573551 BFGS: 119 11:04:41 -305.488011 4.587930 BFGS: 120 11:04:41 -305.633152 4.598266 BFGS: 121 11:04:41 -305.777340 4.604591 BFGS: 122 11:04:41 -305.920962 4.609006 BFGS: 123 11:04:42 -306.064383 4.607570 BFGS: 124 11:04:42 -306.208109 4.606709 BFGS: 125 11:04:42 -306.352555 4.597250 BFGS: 126 11:04:42 -306.498280 4.583836 BFGS: 127 11:04:42 -306.645833 4.566497 BFGS: 128 11:04:42 -306.795817 4.545204 BFGS: 129 11:04:42 -306.948888 4.519927 BFGS: 130 11:04:42 -307.105765 4.490607 BFGS: 131 11:04:42 -307.267281 4.459167 BFGS: 132 11:04:42 -307.433874 4.421728 BFGS: 133 11:04:43 -307.606791 4.379864 BFGS: 134 11:04:43 -307.787182 4.333399 BFGS: 135 11:04:43 -307.976257 4.282048 BFGS: 136 11:04:43 -308.175178 4.225493 BFGS: 137 11:04:43 -308.386012 4.167200 BFGS: 138 11:04:43 -308.608755 4.098815 BFGS: 139 11:04:43 -308.846690 4.023221 BFGS: 140 11:04:43 -309.102081 3.939287 BFGS: 141 11:04:43 -309.377650 3.846422 BFGS: 142 11:04:44 -309.640255 3.754482 BFGS: 143 11:04:44 -309.886663 3.665857 BFGS: 144 11:04:44 -310.120629 3.584957 BFGS: 145 11:04:44 -310.344614 3.502622 BFGS: 146 11:04:44 -310.560073 3.418336 BFGS: 147 11:04:44 -310.768346 3.337298 BFGS: 148 11:04:44 -310.970122 3.253056 BFGS: 149 11:04:44 -311.165927 3.168196 BFGS: 150 11:04:44 -311.356075 3.082375 BFGS: 151 11:04:44 -311.540738 2.995318 BFGS: 152 11:04:45 -311.719993 2.906802 BFGS: 153 11:04:45 -311.893851 2.816652 BFGS: 154 11:04:45 -312.062278 2.724739 BFGS: 155 11:04:45 -312.225227 2.630910 BFGS: 156 11:04:45 -312.382612 2.536749 BFGS: 157 11:04:45 -312.534393 2.439170 BFGS: 158 11:04:45 -312.680478 2.339636 BFGS: 159 11:04:45 -312.820804 2.238183 BFGS: 160 11:04:45 -312.955327 2.134862 BFGS: 161 11:04:45 -313.084018 2.029755 BFGS: 162 11:04:46 -313.206870 1.922964 BFGS: 163 11:04:46 -313.323900 1.814618 BFGS: 164 11:04:46 -313.435151 1.704869 BFGS: 165 11:04:46 -313.540695 1.593895 BFGS: 166 11:04:46 -313.640632 1.481902 BFGS: 167 11:04:46 -313.735100 1.369123 BFGS: 168 11:04:46 -313.824270 1.255823 BFGS: 169 11:04:46 -313.908354 1.142295 BFGS: 170 11:04:46 -313.987607 1.028866 BFGS: 171 11:04:46 -314.062329 0.977544 BFGS: 172 11:04:46 -314.132924 1.047951 BFGS: 173 11:04:47 -314.199851 1.117176 BFGS: 174 11:04:47 -314.263601 1.184029 BFGS: 175 11:04:47 -314.324504 1.250574 BFGS: 176 11:04:47 -314.383124 1.316376 BFGS: 177 11:04:47 -314.440033 1.379825 BFGS: 178 11:04:47 -314.495732 1.443799 BFGS: 179 11:04:47 -314.550864 1.507655 BFGS: 180 11:04:47 -314.605981 1.571268 BFGS: 181 11:04:47 -314.661587 1.634854 BFGS: 182 11:04:47 -314.718212 1.696091 BFGS: 183 11:04:47 -314.776106 1.765869 BFGS: 184 11:04:47 -314.835435 1.831482 BFGS: 185 11:04:48 -314.896123 1.898070 BFGS: 186 11:04:48 -315.095238 1.961212 BFGS: 187 11:04:48 -315.313353 2.041558 BFGS: 188 11:04:48 -315.616919 2.137190 BFGS: 189 11:04:48 -315.990200 2.211826 BFGS: 190 11:04:48 -316.456203 2.263953 BFGS: 191 11:04:48 -317.073627 2.289672 BFGS: 192 11:04:48 -317.906730 2.514892 BFGS: 193 11:04:48 -319.046423 3.055587 BFGS: 194 11:04:49 -320.558875 3.730525 BFGS: 195 11:04:49 -322.372803 4.484673 BFGS: 196 11:04:49 -324.513057 5.304318 BFGS: 197 11:04:49 -326.997756 6.156151 BFGS: 198 11:04:49 -329.822296 6.971420 BFGS: 199 11:04:49 -332.947244 7.625831 BFGS: 200 11:04:49 -336.258658 7.887298 BFGS: 201 11:04:49 -339.546981 7.368109 BFGS: 202 11:04:49 -341.687892 6.315711 BFGS: 203 11:04:50 -342.771888 5.526772 BFGS: 204 11:04:50 -343.482300 4.985700 BFGS: 205 11:04:50 -344.045328 4.569841 BFGS: 206 11:04:50 -344.525413 4.237181 BFGS: 207 11:04:50 -344.959139 4.051408 BFGS: 208 11:04:50 -345.355362 3.998552 BFGS: 209 11:04:50 -345.728005 3.946158 BFGS: 210 11:04:50 -346.076036 3.888237 BFGS: 211 11:04:50 -346.408827 3.832975 BFGS: 212 11:04:50 -346.722669 3.775991 BFGS: 213 11:04:50 -347.025661 3.722322 BFGS: 214 11:04:50 -347.313059 3.663185 BFGS: 215 11:04:50 -347.593004 3.609090 BFGS: 216 11:04:50 -347.860548 3.552938 BFGS: 217 11:04:50 -348.123483 3.503145 BFGS: 218 11:04:50 -348.376204 3.451705 BFGS: 219 11:04:50 -348.625128 3.405428 BFGS: 220 11:04:50 -348.866878 3.359957 BFGS: 221 11:04:51 -349.106142 3.320349 BFGS: 222 11:04:51 -349.341360 3.282758 BFGS: 223 11:04:51 -349.575278 3.254208 BFGS: 224 11:04:51 -349.807088 3.224259 BFGS: 225 11:04:51 -350.038781 3.199849 BFGS: 226 11:04:51 -350.270060 3.177629 BFGS: 227 11:04:51 -350.502182 3.159673 BFGS: 228 11:04:51 -350.735308 3.185042 BFGS: 229 11:04:51 -350.970184 3.392672 BFGS: 230 11:04:51 -351.206039 3.602772 BFGS: 231 11:04:51 -351.443094 3.813775 BFGS: 232 11:04:51 -351.679597 4.028160 BFGS: 233 11:04:51 -351.916457 4.245476 BFGS: 234 11:04:51 -352.153850 4.465162 BFGS: 235 11:04:51 -352.392753 4.686398 BFGS: 236 11:04:51 -352.631860 4.911002 BFGS: 237 11:04:52 -352.872057 5.139613 BFGS: 238 11:04:52 -353.113105 5.370409 BFGS: 239 11:04:52 -353.355576 5.604796 BFGS: 240 11:04:52 -353.600220 5.843967 BFGS: 241 11:04:52 -353.845314 6.081873 BFGS: 242 11:04:52 -354.092056 6.326227 BFGS: 243 11:04:52 -354.340001 6.572415 BFGS: 244 11:04:52 -354.589795 6.816099 BFGS: 245 11:04:52 -354.842444 7.069484 BFGS: 246 11:04:52 -355.096228 7.326102 BFGS: 247 11:04:52 -355.352850 7.583484 BFGS: 248 11:04:53 -355.610237 7.843894 BFGS: 249 11:04:53 -355.870037 8.108342 BFGS: 250 11:04:53 -356.131619 8.373804 BFGS: 251 11:04:53 -356.395808 8.640682 BFGS: 252 11:04:53 -356.663241 8.910395 BFGS: 253 11:04:53 -356.933414 9.181247 BFGS: 254 11:04:53 -357.205765 9.455194 BFGS: 255 11:04:53 -357.481699 9.730748 BFGS: 256 11:04:53 -357.759961 10.009232 BFGS: 257 11:04:53 -358.041323 10.290380 BFGS: 258 11:04:53 -358.325669 10.573149 BFGS: 259 11:04:53 -358.613352 10.858279 BFGS: 260 11:04:53 -358.904379 11.145064 BFGS: 261 11:04:53 -359.199047 11.433878 BFGS: 262 11:04:53 -359.498020 11.723919 BFGS: 263 11:04:53 -359.800665 12.016458 BFGS: 264 11:04:53 -360.109441 12.309450 BFGS: 265 11:04:53 -360.420623 12.605544 BFGS: 266 11:04:54 -360.736935 12.904740 BFGS: 267 11:04:54 -361.057315 13.202561 BFGS: 268 11:04:54 -361.382933 13.502641 BFGS: 269 11:04:54 -361.713337 13.802094 BFGS: 270 11:04:54 -362.049264 14.102820 BFGS: 271 11:04:54 -362.390611 14.403100 BFGS: 272 11:04:54 -362.738544 14.701562 BFGS: 273 11:04:54 -363.091913 15.001698 BFGS: 274 11:04:54 -363.451760 15.301380 BFGS: 275 11:04:54 -363.818392 15.596459 BFGS: 276 11:04:54 -364.191546 15.893020 BFGS: 277 11:04:54 -364.571620 16.186797 BFGS: 278 11:04:54 -364.958749 16.476958 BFGS: 279 11:04:54 -365.352935 16.764961 BFGS: 280 11:04:54 -365.754371 17.049332 BFGS: 281 11:04:54 -366.163091 17.329300 BFGS: 282 11:04:54 -366.579061 17.604080 BFGS: 283 11:04:54 -367.002313 17.872597 BFGS: 284 11:04:54 -367.432672 18.134096 BFGS: 285 11:04:54 -367.869810 18.388093 BFGS: 286 11:04:54 -368.313565 18.633453 BFGS: 287 11:04:54 -368.763468 18.869012 BFGS: 288 11:04:54 -369.219067 19.094303 BFGS: 289 11:04:55 -369.679860 19.308834 BFGS: 290 11:04:55 -370.145681 19.512081 BFGS: 291 11:04:55 -370.615365 19.696311 BFGS: 292 11:04:55 -371.088900 19.872779 BFGS: 293 11:04:55 -371.564772 20.036253 BFGS: 294 11:04:55 -372.042829 20.186258 BFGS: 295 11:04:55 -372.523695 20.320485 BFGS: 296 11:04:55 -373.004065 20.444826 BFGS: 297 11:04:55 -373.484372 20.555380 BFGS: 298 11:04:55 -373.963660 20.651445 BFGS: 299 11:04:55 -374.441799 20.735329 BFGS: 300 11:04:55 -374.918287 20.806376 BFGS: 301 11:04:55 -375.393055 20.866357 BFGS: 302 11:04:55 -375.865959 20.915472 BFGS: 303 11:04:55 -376.337168 20.955211 BFGS: 304 11:04:55 -376.806953 20.984689 BFGS: 305 11:04:55 -377.276193 21.010177 BFGS: 306 11:04:55 -377.745103 21.025843 BFGS: 307 11:04:56 -378.214302 21.037285 BFGS: 308 11:04:56 -378.684646 21.042910 BFGS: 309 11:04:56 -379.156898 21.043604 BFGS: 310 11:04:56 -379.632086 21.038608 BFGS: 311 11:04:56 -380.111532 21.024138 BFGS: 312 11:04:56 -380.594990 21.013832 BFGS: 313 11:04:56 -381.083859 20.996267 BFGS: 314 11:04:56 -381.578350 20.973736 BFGS: 315 11:04:56 -382.079331 20.947023 BFGS: 316 11:04:56 -382.587237 20.915333 BFGS: 317 11:04:56 -383.102720 20.879529 BFGS: 318 11:04:56 -383.626214 20.839132 BFGS: 319 11:04:56 -384.158234 20.794705 BFGS: 320 11:04:56 -384.699172 20.746092 BFGS: 321 11:04:56 -385.249445 20.693674 BFGS: 322 11:04:56 -385.809393 20.637488 BFGS: 323 11:04:56 -386.379501 20.570819 BFGS: 324 11:04:56 -386.960926 20.508002 BFGS: 325 11:04:56 -387.552662 20.441023 BFGS: 326 11:04:56 -388.155853 20.371907 BFGS: 327 11:04:56 -388.774265 20.296060 BFGS: 328 11:04:56 -389.402388 20.220954 BFGS: 329 11:04:56 -390.041308 20.142466 BFGS: 330 11:04:57 -390.691065 20.063521 BFGS: 331 11:04:57 -391.352235 19.982563 BFGS: 332 11:04:57 -392.024814 19.900607 BFGS: 333 11:04:57 -392.709086 19.817271 BFGS: 334 11:04:57 -393.405140 19.733193 BFGS: 335 11:04:57 -394.113183 19.647637 BFGS: 336 11:04:57 -394.833018 19.562237 BFGS: 337 11:04:57 -395.564745 19.475133 BFGS: 338 11:04:57 -396.308547 19.389680 BFGS: 339 11:04:57 -397.064514 19.302329 BFGS: 340 11:04:57 -397.832651 19.218952 BFGS: 341 11:04:57 -398.612880 19.131214 BFGS: 342 11:04:57 -399.405287 19.093118 BFGS: 343 11:04:57 -400.209787 19.057205 BFGS: 344 11:04:58 -401.026594 19.022835 BFGS: 345 11:04:58 -401.855783 18.985378 BFGS: 346 11:04:58 -402.697660 18.952134 BFGS: 347 11:04:58 -403.553271 18.926939 BFGS: 348 11:04:58 -404.419722 18.880164 BFGS: 349 11:04:58 -405.299123 18.854407 BFGS: 350 11:04:58 -406.189884 18.812208 BFGS: 351 11:04:58 -407.093537 18.786352 BFGS: 352 11:04:58 -408.008835 18.747130 BFGS: 353 11:04:58 -408.937016 18.721840 BFGS: 354 11:04:58 -409.877023 18.684797 BFGS: 355 11:04:58 -410.829969 18.664356 BFGS: 356 11:04:58 -411.795545 18.629184 BFGS: 357 11:04:59 -412.774372 18.605277 BFGS: 358 11:04:59 -413.767639 18.578933 BFGS: 359 11:04:59 -414.772811 18.543320 BFGS: 360 11:04:59 -415.790918 18.524903 BFGS: 361 11:04:59 -416.820988 18.489161 BFGS: 362 11:04:59 -417.864566 18.474799 BFGS: 363 11:04:59 -418.921037 18.448094 BFGS: 364 11:04:59 -419.990733 18.421832 BFGS: 365 11:04:59 -421.073177 18.398102 BFGS: 366 11:04:59 -422.168440 18.372186 BFGS: 367 11:04:59 -423.277199 18.353356 BFGS: 368 11:04:59 -424.398097 18.318551 BFGS: 369 11:04:59 -425.534082 18.316015 BFGS: 370 11:04:59 -426.683325 18.271737 BFGS: 371 11:04:59 -427.851106 18.300433 BFGS: 372 11:04:59 -429.026314 18.191453 BFGS: 373 11:04:59 -430.224343 18.305443 BFGS: 374 11:04:59 -431.419340 17.999530 BFGS: 375 11:05:00 -432.637492 18.410720 BFGS: 376 11:05:00 -433.865868 19.502364 BFGS: 377 11:05:00 -435.108852 19.449544 BFGS: 378 11:05:00 -436.365766 19.396537 BFGS: 379 11:05:00 -437.645188 19.350094 BFGS: 380 11:05:00 -438.938686 19.287584 BFGS: 381 11:05:00 -440.251954 19.230861 BFGS: 382 11:05:00 -441.579266 19.158750 BFGS: 383 11:05:00 -442.927524 19.089881 BFGS: 384 11:05:00 -444.290324 19.004288 BFGS: 385 11:05:01 -445.674753 18.922347 BFGS: 386 11:05:01 -447.073818 18.818633 BFGS: 387 11:05:01 -448.496189 18.717254 BFGS: 388 11:05:01 -449.934543 18.590678 BFGS: 389 11:05:01 -451.395772 18.469589 BFGS: 390 11:05:01 -452.874007 18.315538 BFGS: 391 11:05:01 -454.379297 18.167394 BFGS: 392 11:05:01 -455.899868 17.973001 BFGS: 393 11:05:01 -457.453290 17.794052 BFGS: 394 11:05:01 -459.021263 17.704118 BFGS: 395 11:05:01 -460.635531 17.772572 BFGS: 396 11:05:01 -462.237480 17.798518 BFGS: 397 11:05:01 -463.832794 17.808973 BFGS: 398 11:05:01 -465.386236 17.807215 BFGS: 399 11:05:01 -466.811877 17.753817 BFGS: 400 11:05:01 -467.947126 17.623267 BFGS: 401 11:05:01 -469.217093 17.487691 BFGS: 402 11:05:01 -470.418050 17.375927 BFGS: 403 11:05:01 -471.620458 17.255280 BFGS: 404 11:05:02 -472.824149 17.128633 BFGS: 405 11:05:02 -474.025528 16.991151 BFGS: 406 11:05:02 -475.224203 16.858730 BFGS: 407 11:05:02 -476.418922 16.698066 BFGS: 408 11:05:02 -477.606525 16.522237 BFGS: 409 11:05:02 -478.785583 16.331108 BFGS: 410 11:05:02 -479.955550 16.130155 BFGS: 411 11:05:02 -481.116387 15.906443 BFGS: 412 11:05:02 -482.265320 15.672488 BFGS: 413 11:05:03 -483.401054 15.416452 BFGS: 414 11:05:03 -484.522212 15.135039 BFGS: 415 11:05:03 -485.628401 14.847893 BFGS: 416 11:05:03 -486.717177 14.522974 BFGS: 417 11:05:03 -487.788678 14.178796 BFGS: 418 11:05:03 -488.841005 13.808015 BFGS: 419 11:05:03 -489.873729 13.410919 BFGS: 420 11:05:03 -490.884510 12.992169 BFGS: 421 11:05:03 -491.871992 12.548243 BFGS: 422 11:05:03 -492.833539 12.066661 BFGS: 423 11:05:03 -493.768278 11.555283 BFGS: 424 11:05:03 -494.674396 11.010197 BFGS: 425 11:05:04 -495.549464 10.430437 BFGS: 426 11:05:04 -496.391627 9.819706 BFGS: 427 11:05:04 -497.198042 9.164906 BFGS: 428 11:05:04 -497.966920 8.469418 BFGS: 429 11:05:04 -498.695768 7.730800 BFGS: 430 11:05:04 -499.382070 6.946403 BFGS: 431 11:05:04 -500.023255 6.113288 BFGS: 432 11:05:04 -500.616802 6.036958 BFGS: 433 11:05:04 -501.160592 6.204702 BFGS: 434 11:05:04 -501.651860 6.367854 BFGS: 435 11:05:04 -502.089181 6.531601 BFGS: 436 11:05:04 -502.472139 6.689225 BFGS: 437 11:05:04 -502.803626 6.832763 BFGS: 438 11:05:05 -503.094036 6.967164 BFGS: 439 11:05:05 -503.374846 7.082078 BFGS: 440 11:05:05 -503.628965 7.098490 BFGS: 441 11:05:05 -503.893894 7.058914 BFGS: 442 11:05:05 -504.178944 6.990625 BFGS: 443 11:05:05 -504.479866 6.899397 BFGS: 444 11:05:05 -504.792521 6.796180 BFGS: 445 11:05:06 -505.113516 6.684715 BFGS: 446 11:05:06 -505.440491 6.567315 BFGS: 447 11:05:06 -505.771952 6.448783 BFGS: 448 11:05:06 -506.106310 6.584193 BFGS: 449 11:05:06 -506.443242 6.804134 BFGS: 450 11:05:06 -506.782406 7.035667 BFGS: 451 11:05:06 -507.122547 7.282934 BFGS: 452 11:05:06 -507.463808 7.543082 BFGS: 453 11:05:07 -507.806335 7.818829 BFGS: 454 11:05:07 -508.149839 8.112391 BFGS: 455 11:05:07 -508.494015 8.425151 BFGS: 456 11:05:07 -508.838860 8.758525 BFGS: 457 11:05:07 -509.184273 9.114214 BFGS: 458 11:05:08 -509.530249 9.493989 BFGS: 459 11:05:08 -509.876624 9.899970 BFGS: 460 11:05:08 -510.223631 10.334065 BFGS: 461 11:05:09 -510.571415 10.798745 BFGS: 462 11:05:09 -510.920388 11.298707 BFGS: 463 11:05:09 -511.269881 11.832705 BFGS: 464 11:05:10 -511.621228 12.405766 BFGS: 465 11:05:10 -511.975440 13.023501 BFGS: 466 11:05:10 -512.333753 13.690310 BFGS: 467 11:05:11 -512.697480 14.413073 BFGS: 468 11:05:11 -513.067130 15.198762 BFGS: 469 11:05:11 -513.446135 16.057287 BFGS: 470 11:05:11 -513.836462 16.996075 BFGS: 471 11:05:11 -514.235305 18.019237 BFGS: 472 11:05:12 -514.551847 18.823003 BFGS: 473 11:05:12 -514.808493 19.264398 BFGS: 474 11:05:12 -515.040849 19.166789 BFGS: 475 11:05:12 -515.257768 18.399590 BFGS: 476 11:05:12 -515.421424 17.454502 BFGS: 477 11:05:13 -515.567148 16.573289 BFGS: 478 11:05:13 -515.709030 15.798407 BFGS: 479 11:05:13 -515.850797 15.123145 BFGS: 480 11:05:13 -515.992697 14.533708 BFGS: 481 11:05:14 -516.133379 14.015874 BFGS: 482 11:05:14 -516.271805 13.556608 BFGS: 483 11:05:14 -516.404650 13.149592 BFGS: 484 11:05:14 -516.531964 12.766681 BFGS: 485 11:05:15 -516.651695 12.415738 BFGS: 486 11:05:15 -516.763168 12.077617 BFGS: 487 11:05:15 -516.864784 11.753416 BFGS: 488 11:05:16 -516.957048 11.422443 BFGS: 489 11:05:16 -517.038430 11.093087 BFGS: 490 11:05:16 -517.110127 10.732759 BFGS: 491 11:05:16 -517.170627 10.364620 BFGS: 492 11:05:17 -517.219811 9.944372 BFGS: 493 11:05:17 -517.260699 9.505317 BFGS: 494 11:05:17 -517.299604 9.019584 BFGS: 495 11:05:17 -517.340242 8.695147 BFGS: 496 11:05:18 -517.384355 8.506207 BFGS: 497 11:05:18 -517.405927 8.507380 BFGS: 498 11:05:18 -517.419574 8.504558 BFGS: 499 11:05:18 -517.428826 8.417923 BFGS: 500 11:05:19 -517.441760 8.142979 BFGS: 501 11:05:19 -517.450122 7.859542 BFGS: 502 11:05:19 -517.454799 7.680462 BFGS: 503 11:05:19 -517.456980 7.650857 BFGS: 504 11:05:19 -517.458561 7.693343 BFGS: 505 11:05:19 -517.459407 7.758834 BFGS: 506 11:05:20 -517.459959 7.833159 BFGS: 507 11:05:20 -517.460223 7.875443 BFGS: 508 11:05:20 -517.460354 7.897430 BFGS: 509 11:05:20 -517.460408 7.897284 BFGS: 510 11:05:20 -517.460436 7.883938 BFGS: 511 11:05:20 -517.460441 7.873469 BFGS: 512 11:05:20 -517.460447 7.850401 BFGS: 513 11:05:20 -517.460448 7.846035 BFGS: 514 11:05:21 -517.460449 7.838165 BFGS: 515 11:05:21 -517.460450 7.835707 BFGS: 516 11:05:21 -517.460456 7.827000 BFGS: 517 11:05:21 -517.460468 7.816181 BFGS: 518 11:05:21 -517.460501 7.796912 BFGS: 519 11:05:22 -517.460585 7.766978 BFGS: 520 11:05:22 -517.460807 7.717944 BFGS: 521 11:05:22 -517.461387 7.639271 BFGS: 522 11:05:22 -517.462905 7.512257 BFGS: 523 11:05:22 -517.466871 7.308347 BFGS: 524 11:05:22 -517.477239 6.982052 BFGS: 525 11:05:23 -517.504320 6.463747 BFGS: 526 11:05:23 -517.575112 5.648356 BFGS: 527 11:05:23 -517.760934 5.119094 BFGS: 528 11:05:23 -517.953689 4.892981 BFGS: 529 11:05:24 -518.132166 4.778164 BFGS: 530 11:05:24 -518.309153 4.705424 BFGS: 531 11:05:24 -518.486070 4.882998 BFGS: 532 11:05:24 -518.664577 5.052195 BFGS: 533 11:05:24 -518.844140 5.203241 BFGS: 534 11:05:25 -519.024608 5.341243 BFGS: 535 11:05:25 -519.205842 5.469125 BFGS: 536 11:05:25 -519.387760 5.586446 BFGS: 537 11:05:26 -519.569731 5.701119 BFGS: 538 11:05:26 -519.752777 5.815977 BFGS: 539 11:05:26 -519.936108 5.919595 BFGS: 540 11:05:26 -520.118196 6.015064 BFGS: 541 11:05:26 -520.301833 6.104983 BFGS: 542 11:05:26 -520.485666 6.188022 BFGS: 543 11:05:27 -520.669516 6.265244 BFGS: 544 11:05:27 -520.853243 6.336334 BFGS: 545 11:05:27 -521.036761 6.401350 BFGS: 546 11:05:27 -521.220065 6.462154 BFGS: 547 11:05:27 -521.402725 6.513228 BFGS: 548 11:05:27 -521.584410 6.561589 BFGS: 549 11:05:27 -521.766046 6.601448 BFGS: 550 11:05:27 -521.947169 6.634462 BFGS: 551 11:05:27 -522.127506 6.660231 BFGS: 552 11:05:27 -522.306932 6.678427 BFGS: 553 11:05:28 -522.485440 6.692013 BFGS: 554 11:05:28 -522.662428 6.696093 BFGS: 555 11:05:28 -522.838326 6.694625 BFGS: 556 11:05:28 -523.012810 6.683987 BFGS: 557 11:05:28 -523.185684 6.665376 BFGS: 558 11:05:28 -523.356788 6.638722 BFGS: 559 11:05:28 -523.526072 6.607328 BFGS: 560 11:05:28 -523.692646 6.571126 BFGS: 561 11:05:28 -523.857902 6.521317 BFGS: 562 11:05:29 -524.020609 6.466395 BFGS: 563 11:05:29 -524.181116 6.398943 BFGS: 564 11:05:29 -524.338547 6.330691 BFGS: 565 11:05:29 -524.493452 6.246774 BFGS: 566 11:05:29 -524.645216 6.152299 BFGS: 567 11:05:29 -524.793696 6.048682 BFGS: 568 11:05:29 -524.938757 5.933093 BFGS: 569 11:05:29 -525.079431 5.820747 BFGS: 570 11:05:29 -525.216731 5.691951 BFGS: 571 11:05:29 -525.350235 5.551935 BFGS: 572 11:05:29 -525.479513 5.402423 BFGS: 573 11:05:29 -525.604269 5.244712 BFGS: 574 11:05:30 -525.724420 5.076206 BFGS: 575 11:05:30 -525.839641 4.898051 BFGS: 576 11:05:30 -525.949747 4.710310 BFGS: 577 11:05:30 -526.054508 4.512940 BFGS: 578 11:05:30 -526.153760 4.306628 BFGS: 579 11:05:30 -526.247142 4.090169 BFGS: 580 11:05:30 -526.334648 3.863664 BFGS: 581 11:05:30 -526.415905 3.627192 BFGS: 582 11:05:30 -526.490765 3.380612 BFGS: 583 11:05:30 -526.558770 3.125621 BFGS: 584 11:05:30 -526.620084 2.854645 BFGS: 585 11:05:30 -526.674140 2.578255 BFGS: 586 11:05:30 -526.720814 2.290918 BFGS: 587 11:05:31 -526.760071 1.987526 BFGS: 588 11:05:31 -526.791391 1.671071 BFGS: 589 11:05:31 -526.814533 1.340197 BFGS: 590 11:05:31 -526.829354 0.980799 BFGS: 591 11:05:31 -526.835347 0.846850 BFGS: 592 11:05:32 -526.836667 0.809863 BFGS: 593 11:05:32 -526.847367 0.408266 BFGS: 594 11:05:32 -526.852976 0.170100 BFGS: 595 11:05:32 -526.855254 0.098819 BFGS: 596 11:05:32 -526.855465 0.021644 BFGS: 597 11:05:33 -526.855478 0.011132 BFGS: 598 11:05:33 -526.855479 0.005237 BFGS: 599 11:05:33 -526.855479 0.001787 BFGS: 600 11:05:33 -526.855479 0.000046 BFGS: 601 11:05:33 -526.855479 0.000020 BFGS: 602 11:05:33 -526.855479 0.000003 BFGS: 603 11:05:33 -526.855479 0.000001 BFGS: 604 11:05:33 -526.855479 0.000000 BFGS: 605 11:05:33 -526.855479 0.000000 BFGS: 606 11:05:33 -526.855479 0.000000 BFGS: 607 11:05:33 -526.855479 0.000000 BFGS: 608 11:05:34 -526.855479 0.000000 BFGS: 609 11:05:34 -526.855479 0.000000 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 11:05:37 -145.232596 59.450011 BFGS: 1 11:05:37 -173.706575 34.725371 BFGS: 2 11:05:37 -186.206449 33.675159 BFGS: 3 11:05:37 -192.290924 31.139286 BFGS: 4 11:05:37 -197.916163 29.006572 BFGS: 5 11:05:37 -203.664261 27.244496 BFGS: 6 11:05:37 -209.009268 25.483346 BFGS: 7 11:05:37 -213.985924 23.947148 BFGS: 8 11:05:38 -218.763223 22.470322 BFGS: 9 11:05:38 -223.404572 21.060649 BFGS: 10 11:05:38 -227.881484 19.707915 BFGS: 11 11:05:38 -232.150496 18.422240 BFGS: 12 11:05:38 -236.151970 17.220387 BFGS: 13 11:05:38 -239.851666 16.116821 BFGS: 14 11:05:38 -243.240241 15.108179 BFGS: 15 11:05:39 -246.343384 14.192612 BFGS: 16 11:05:39 -249.204725 13.356463 BFGS: 17 11:05:39 -251.881009 12.574944 BFGS: 18 11:05:39 -254.436203 11.851020 BFGS: 19 11:05:39 -256.931639 11.161270 BFGS: 20 11:05:39 -259.385199 10.513674 BFGS: 21 11:05:39 -261.802186 9.907607 BFGS: 22 11:05:40 -264.265696 9.316753 BFGS: 23 11:05:40 -266.957017 8.719349 BFGS: 24 11:05:40 -270.180208 9.021026 BFGS: 25 11:05:40 -274.244502 9.834081 BFGS: 26 11:05:40 -278.142611 7.434351 BFGS: 27 11:05:40 -280.179674 6.731819 BFGS: 28 11:05:40 -281.177087 6.646440 BFGS: 29 11:05:41 -281.975073 6.374111 BFGS: 30 11:05:41 -282.690459 6.142884 BFGS: 31 11:05:41 -283.323303 5.875729 BFGS: 32 11:05:41 -283.940265 5.655967 BFGS: 33 11:05:42 -284.553076 5.437939 BFGS: 34 11:05:42 -285.143939 5.222346 BFGS: 35 11:05:42 -285.732028 5.016833 BFGS: 36 11:05:42 -286.326889 4.814604 BFGS: 37 11:05:42 -286.938396 4.617571 BFGS: 38 11:05:42 -287.575549 5.122863 BFGS: 39 11:05:43 -288.250184 5.840889 BFGS: 40 11:05:43 -288.976316 6.682298 BFGS: 41 11:05:43 -289.771437 7.666973 BFGS: 42 11:05:43 -290.656552 8.815195 BFGS: 43 11:05:44 -291.656890 10.143368 BFGS: 44 11:05:44 -292.800680 11.655163 BFGS: 45 11:05:44 -294.116725 13.332702 BFGS: 46 11:05:44 -295.629659 15.104150 BFGS: 47 11:05:44 -297.345079 16.827291 BFGS: 48 11:05:45 -299.231591 18.235992 BFGS: 49 11:05:45 -301.188798 18.911380 BFGS: 50 11:05:45 -303.115497 18.019345 BFGS: 51 11:05:45 -304.466671 15.604809 BFGS: 52 11:05:45 -305.343835 13.294642 BFGS: 53 11:05:45 -306.015355 11.272715 BFGS: 54 11:05:46 -306.606546 10.728265 BFGS: 55 11:05:46 -307.179066 10.503258 BFGS: 56 11:05:46 -307.739173 10.208437 BFGS: 57 11:05:46 -308.300022 9.780411 BFGS: 58 11:05:46 -308.853708 9.297062 BFGS: 59 11:05:46 -309.404187 8.708878 BFGS: 60 11:05:47 -309.942323 8.098263 BFGS: 61 11:05:47 -310.471373 7.445265 BFGS: 62 11:05:47 -310.985792 6.818355 BFGS: 63 11:05:47 -311.491479 6.181929 BFGS: 64 11:05:47 -311.987759 5.573981 BFGS: 65 11:05:47 -312.479262 4.967596 BFGS: 66 11:05:48 -312.967677 4.384187 BFGS: 67 11:05:48 -313.457485 3.814977 BFGS: 68 11:05:48 -313.940655 3.282466 BFGS: 69 11:05:48 -314.393019 3.227875 BFGS: 70 11:05:48 -314.822101 3.172786 BFGS: 71 11:05:48 -315.234557 3.116091 BFGS: 72 11:05:49 -315.635823 3.061538 BFGS: 73 11:05:49 -316.029239 3.029918 BFGS: 74 11:05:49 -316.417888 3.076445 BFGS: 75 11:05:49 -316.804101 3.110345 BFGS: 76 11:05:49 -317.189704 3.157887 BFGS: 77 11:05:50 -317.576180 3.321906 BFGS: 78 11:05:50 -317.964521 3.489468 BFGS: 79 11:05:50 -318.355896 3.659370 BFGS: 80 11:05:50 -318.750401 3.831065 BFGS: 81 11:05:51 -319.148662 4.000959 BFGS: 82 11:05:51 -319.549687 4.168873 BFGS: 83 11:05:51 -319.953204 4.329990 BFGS: 84 11:05:51 -320.358520 4.480972 BFGS: 85 11:05:52 -320.764615 4.617936 BFGS: 86 11:05:52 -321.170446 4.737488 BFGS: 87 11:05:52 -321.575031 4.847878 BFGS: 88 11:05:53 -321.977641 4.914425 BFGS: 89 11:05:53 -322.376655 4.939818 BFGS: 90 11:05:53 -322.771308 4.939383 BFGS: 91 11:05:53 -323.160393 4.894990 BFGS: 92 11:05:53 -323.543005 4.801594 BFGS: 93 11:05:53 -323.917450 4.648989 BFGS: 94 11:05:53 -324.281697 4.432017 BFGS: 95 11:05:54 -324.632499 4.143986 BFGS: 96 11:05:54 -324.968608 3.784524 BFGS: 97 11:05:54 -325.285193 3.343713 BFGS: 98 11:05:54 -325.578057 3.185265 BFGS: 99 11:05:54 -325.842702 3.261598 BFGS: 100 11:05:54 -326.074807 3.339320 BFGS: 101 11:05:54 -326.272670 3.406559 BFGS: 102 11:05:54 -326.427507 3.470943 BFGS: 103 11:05:55 -326.549690 3.519223 BFGS: 104 11:05:55 -326.662837 3.549261 BFGS: 105 11:05:55 -326.779166 3.590691 BFGS: 106 11:05:55 -326.903605 3.623409 BFGS: 107 11:05:55 -327.037168 3.651803 BFGS: 108 11:05:55 -327.178586 3.674816 BFGS: 109 11:05:55 -327.325291 3.687958 BFGS: 110 11:05:56 -327.476374 3.691635 BFGS: 111 11:05:56 -327.630605 3.690303 BFGS: 112 11:05:56 -327.786449 3.688267 BFGS: 113 11:05:56 -327.943559 3.692321 BFGS: 114 11:05:56 -328.101239 3.711773 BFGS: 115 11:05:56 -328.259087 3.737572 BFGS: 116 11:05:57 -328.416680 3.775040 BFGS: 117 11:05:57 -328.573891 3.824175 BFGS: 118 11:05:57 -328.730247 3.876496 BFGS: 119 11:05:57 -328.885093 3.945365 BFGS: 120 11:05:57 -329.040129 4.025370 BFGS: 121 11:05:57 -329.194359 4.113231 BFGS: 122 11:05:58 -329.347874 4.204105 BFGS: 123 11:05:58 -329.501809 4.303332 BFGS: 124 11:05:58 -329.655398 4.403640 BFGS: 125 11:05:58 -329.809416 4.506305 BFGS: 126 11:05:58 -329.963820 4.610910 BFGS: 127 11:05:58 -330.118681 4.719611 BFGS: 128 11:05:59 -330.272532 4.825324 BFGS: 129 11:05:59 -330.427067 4.928932 BFGS: 130 11:05:59 -330.582231 5.031688 BFGS: 131 11:05:59 -330.737856 5.132536 BFGS: 132 11:05:59 -330.893871 5.232671 BFGS: 133 11:05:59 -331.049817 5.331508 BFGS: 134 11:06:00 -331.205540 5.425398 BFGS: 135 11:06:00 -331.361448 5.515953 BFGS: 136 11:06:00 -331.517329 5.603531 BFGS: 137 11:06:00 -331.673110 5.681503 BFGS: 138 11:06:00 -331.829208 5.764121 BFGS: 139 11:06:00 -331.984337 5.841707 BFGS: 140 11:06:01 -332.138293 5.915853 BFGS: 141 11:06:01 -332.290600 5.986177 BFGS: 142 11:06:01 -332.441184 6.052783 BFGS: 143 11:06:01 -332.589214 6.116417 BFGS: 144 11:06:01 -332.734700 6.176564 BFGS: 145 11:06:01 -332.877132 6.234303 BFGS: 146 11:06:01 -333.015898 6.289964 BFGS: 147 11:06:01 -333.150346 6.344460 BFGS: 148 11:06:01 -333.279728 6.398712 BFGS: 149 11:06:02 -333.403276 6.451330 BFGS: 150 11:06:02 -333.518397 6.513591 BFGS: 151 11:06:02 -333.623070 6.584293 BFGS: 152 11:06:02 -333.717856 6.658619 BFGS: 153 11:06:02 -333.806674 6.737896 BFGS: 154 11:06:02 -333.896387 6.821972 BFGS: 155 11:06:02 -333.993485 6.904013 BFGS: 156 11:06:02 -334.101331 6.986078 BFGS: 157 11:06:02 -334.224188 7.059674 BFGS: 158 11:06:03 -334.365608 7.129006 BFGS: 159 11:06:03 -334.531772 7.188476 BFGS: 160 11:06:03 -334.729382 7.234099 BFGS: 161 11:06:03 -334.961859 7.262054 BFGS: 162 11:06:03 -335.230170 7.283130 BFGS: 163 11:06:03 -335.529965 7.294316 BFGS: 164 11:06:03 -335.855605 7.291499 BFGS: 165 11:06:03 -336.200380 7.278189 BFGS: 166 11:06:03 -336.558495 7.254804 BFGS: 167 11:06:04 -336.926051 7.223124 BFGS: 168 11:06:04 -337.300835 7.184547 BFGS: 169 11:06:04 -337.682077 7.140306 BFGS: 170 11:06:04 -338.069986 7.091260 BFGS: 171 11:06:04 -338.465469 7.037985 BFGS: 172 11:06:04 -338.869961 6.980764 BFGS: 173 11:06:04 -339.285391 6.919368 BFGS: 174 11:06:04 -339.715032 7.587701 BFGS: 175 11:06:05 -340.159999 8.603817 BFGS: 176 11:06:05 -340.623660 9.647401 BFGS: 177 11:06:05 -341.106619 10.735893 BFGS: 178 11:06:05 -341.604934 11.854453 BFGS: 179 11:06:05 -342.109214 12.967145 BFGS: 180 11:06:05 -342.602429 13.946367 BFGS: 181 11:06:05 -343.064174 14.603691 BFGS: 182 11:06:05 -343.483626 14.834887 BFGS: 183 11:06:05 -343.867641 14.726954 BFGS: 184 11:06:06 -344.231035 14.439170 BFGS: 185 11:06:06 -344.584120 14.105213 BFGS: 186 11:06:06 -344.932530 13.770539 BFGS: 187 11:06:06 -345.278650 13.453253 BFGS: 188 11:06:06 -345.623206 13.161773 BFGS: 189 11:06:06 -345.966695 12.888877 BFGS: 190 11:06:06 -346.309177 12.635951 BFGS: 191 11:06:06 -346.650532 12.405390 BFGS: 192 11:06:07 -346.991124 12.176200 BFGS: 193 11:06:07 -347.330356 11.968225 BFGS: 194 11:06:07 -347.668594 11.763487 BFGS: 195 11:06:07 -348.005509 11.572783 BFGS: 196 11:06:07 -348.341275 11.386705 BFGS: 197 11:06:07 -348.675699 11.212059 BFGS: 198 11:06:07 -349.008985 11.040644 BFGS: 199 11:06:07 -349.340996 10.877933 BFGS: 200 11:06:07 -349.671899 10.718073 BFGS: 201 11:06:08 -350.001744 10.564828 BFGS: 202 11:06:08 -350.330490 10.412456 BFGS: 203 11:06:08 -350.658086 10.269878 BFGS: 204 11:06:08 -350.984792 10.124753 BFGS: 205 11:06:08 -351.310508 9.984855 BFGS: 206 11:06:08 -351.635432 9.957016 BFGS: 207 11:06:08 -351.959446 9.943118 BFGS: 208 11:06:08 -352.282708 9.927193 BFGS: 209 11:06:09 -352.605243 9.907832 BFGS: 210 11:06:09 -352.926637 9.888446 BFGS: 211 11:06:09 -353.247606 9.867271 BFGS: 212 11:06:09 -353.567587 9.842775 BFGS: 213 11:06:09 -353.886798 9.816490 BFGS: 214 11:06:09 -354.205181 9.786914 BFGS: 215 11:06:09 -354.522661 9.754745 BFGS: 216 11:06:09 -354.839362 9.719297 BFGS: 217 11:06:09 -355.155284 9.679136 BFGS: 218 11:06:10 -355.469823 9.637478 BFGS: 219 11:06:10 -355.783450 9.593117 BFGS: 220 11:06:10 -356.095716 9.545051 BFGS: 221 11:06:10 -356.407261 9.492795 BFGS: 222 11:06:10 -356.717354 9.438084 BFGS: 223 11:06:10 -357.026006 9.379091 BFGS: 224 11:06:10 -357.333209 9.314109 BFGS: 225 11:06:10 -357.638638 9.249173 BFGS: 226 11:06:10 -357.942395 9.179370 BFGS: 227 11:06:11 -358.244742 9.104520 BFGS: 228 11:06:11 -358.545113 9.025070 BFGS: 229 11:06:11 -358.843897 8.940610 BFGS: 230 11:06:11 -359.140734 8.851705 BFGS: 231 11:06:11 -359.435081 8.760468 BFGS: 232 11:06:11 -359.727810 8.663911 BFGS: 233 11:06:11 -360.017765 8.562938 BFGS: 234 11:06:11 -360.306206 8.456212 BFGS: 235 11:06:12 -360.591242 8.345519 BFGS: 236 11:06:12 -360.875120 8.230447 BFGS: 237 11:06:12 -361.154554 8.111476 BFGS: 238 11:06:12 -361.434321 7.984423 BFGS: 239 11:06:12 -361.707846 7.858944 BFGS: 240 11:06:12 -361.983459 7.722261 BFGS: 241 11:06:12 -362.250886 7.586027 BFGS: 242 11:06:13 -362.522197 7.440218 BFGS: 243 11:06:13 -362.784163 7.301583 BFGS: 244 11:06:13 -363.050257 7.147735 BFGS: 245 11:06:13 -363.308797 7.000001 BFGS: 246 11:06:13 -363.570478 6.841106 BFGS: 247 11:06:13 -363.827287 6.684842 BFGS: 248 11:06:13 -364.086634 6.519611 BFGS: 249 11:06:13 -364.343415 6.355615 BFGS: 250 11:06:13 -364.603072 6.185828 BFGS: 251 11:06:13 -364.862430 6.016041 BFGS: 252 11:06:13 -365.125466 5.843753 BFGS: 253 11:06:13 -365.390729 5.778595 BFGS: 254 11:06:14 -365.661951 5.820083 BFGS: 255 11:06:14 -365.937858 5.865264 BFGS: 256 11:06:14 -366.222221 5.914528 BFGS: 257 11:06:14 -366.514185 5.967942 BFGS: 258 11:06:14 -366.816919 6.025722 BFGS: 259 11:06:14 -367.129176 6.087424 BFGS: 260 11:06:14 -367.453585 6.153116 BFGS: 261 11:06:14 -367.788088 6.233869 BFGS: 262 11:06:14 -368.124626 6.304602 BFGS: 263 11:06:14 -368.462273 6.378912 BFGS: 264 11:06:14 -368.804116 6.452904 BFGS: 265 11:06:14 -369.150224 6.528671 BFGS: 266 11:06:14 -369.502839 6.606314 BFGS: 267 11:06:15 -369.862224 6.685697 BFGS: 268 11:06:15 -370.229977 6.768437 BFGS: 269 11:06:15 -370.607414 6.851157 BFGS: 270 11:06:15 -370.993729 6.934189 BFGS: 271 11:06:15 -371.388972 7.019637 BFGS: 272 11:06:15 -371.793394 7.106078 BFGS: 273 11:06:15 -372.207161 7.191377 BFGS: 274 11:06:15 -372.630314 7.279559 BFGS: 275 11:06:15 -373.061855 7.368250 BFGS: 276 11:06:15 -373.502132 7.457345 BFGS: 277 11:06:15 -373.950331 7.546639 BFGS: 278 11:06:15 -374.408045 7.636382 BFGS: 279 11:06:15 -374.873267 7.725823 BFGS: 280 11:06:15 -375.346241 7.815107 BFGS: 281 11:06:15 -375.825926 7.904144 BFGS: 282 11:06:16 -376.312280 7.992856 BFGS: 283 11:06:16 -376.805489 8.081224 BFGS: 284 11:06:16 -377.303822 8.171262 BFGS: 285 11:06:16 -377.806087 8.258607 BFGS: 286 11:06:16 -378.311410 8.343494 BFGS: 287 11:06:16 -378.818517 8.429486 BFGS: 288 11:06:16 -379.326575 8.514715 BFGS: 289 11:06:16 -379.833502 8.599146 BFGS: 290 11:06:16 -380.337729 8.681516 BFGS: 291 11:06:16 -380.837423 8.766331 BFGS: 292 11:06:16 -381.318954 8.846351 BFGS: 293 11:06:16 -381.810635 8.928104 BFGS: 294 11:06:16 -382.283963 9.011155 BFGS: 295 11:06:16 -382.748997 9.090513 BFGS: 296 11:06:16 -383.201867 9.169332 BFGS: 297 11:06:16 -383.641607 9.247959 BFGS: 298 11:06:16 -384.066432 9.329769 BFGS: 299 11:06:17 -384.471123 9.408391 BFGS: 300 11:06:17 -384.853530 9.487133 BFGS: 301 11:06:17 -385.209811 9.564839 BFGS: 302 11:06:17 -385.534970 9.645234 BFGS: 303 11:06:17 -385.822158 9.727175 BFGS: 304 11:06:17 -386.063590 9.811684 BFGS: 305 11:06:17 -386.249771 9.901492 BFGS: 306 11:06:18 -386.367010 10.002760 BFGS: 307 11:06:18 -386.413838 10.016945 BFGS: 308 11:06:18 -386.537142 10.027522 BFGS: 309 11:06:18 -386.560464 10.016522 BFGS: 310 11:06:18 -386.567543 10.009185 BFGS: 311 11:06:18 -386.582411 9.995304 BFGS: 312 11:06:19 -386.604606 9.982468 BFGS: 313 11:06:19 -386.655131 9.966617 BFGS: 314 11:06:19 -386.746598 9.955478 BFGS: 315 11:06:19 -386.919823 9.956476 BFGS: 316 11:06:19 -387.222515 9.978559 BFGS: 317 11:06:19 -387.623139 10.016148 BFGS: 318 11:06:19 -387.999131 10.042418 BFGS: 319 11:06:20 -388.361675 10.056452 BFGS: 320 11:06:20 -388.717196 10.062726 BFGS: 321 11:06:20 -389.068895 10.069394 BFGS: 322 11:06:20 -389.416987 10.068682 BFGS: 323 11:06:20 -389.761746 10.065517 BFGS: 324 11:06:20 -390.103183 10.062482 BFGS: 325 11:06:21 -390.439959 10.061027 BFGS: 326 11:06:21 -390.773350 10.057521 BFGS: 327 11:06:21 -391.103567 10.054034 BFGS: 328 11:06:21 -391.431223 10.050657 BFGS: 329 11:06:21 -391.757080 10.047470 BFGS: 330 11:06:21 -392.081980 10.044538 BFGS: 331 11:06:21 -392.406812 10.041930 BFGS: 332 11:06:22 -392.732715 10.041860 BFGS: 333 11:06:22 -393.059711 10.040058 BFGS: 334 11:06:22 -393.389943 10.035086 BFGS: 335 11:06:22 -393.722483 10.034127 BFGS: 336 11:06:22 -394.059658 10.033890 BFGS: 337 11:06:22 -394.402125 10.034472 BFGS: 338 11:06:23 -394.750362 10.035939 BFGS: 339 11:06:23 -395.104659 10.038105 BFGS: 340 11:06:23 -395.466011 10.041100 BFGS: 341 11:06:23 -395.835091 10.044765 BFGS: 342 11:06:23 -396.204894 10.048726 BFGS: 343 11:06:23 -396.521853 10.051877 BFGS: 344 11:06:23 -396.802291 10.054108 BFGS: 345 11:06:23 -397.062275 10.093549 BFGS: 346 11:06:23 -397.317094 10.358086 BFGS: 347 11:06:24 -397.577075 10.554126 BFGS: 348 11:06:24 -397.846936 10.672951 BFGS: 349 11:06:24 -398.126244 10.705307 BFGS: 350 11:06:24 -398.410580 10.641965 BFGS: 351 11:06:24 -398.690812 10.475762 BFGS: 352 11:06:24 -398.956182 10.744769 BFGS: 353 11:06:25 -399.195547 11.180698 BFGS: 354 11:06:25 -399.403782 11.664676 BFGS: 355 11:06:25 -399.575738 12.186823 BFGS: 356 11:06:25 -399.711260 12.723056 BFGS: 357 11:06:25 -399.815693 13.241220 BFGS: 358 11:06:25 -399.895018 13.635491 BFGS: 359 11:06:26 -399.963408 13.798388 BFGS: 360 11:06:26 -400.037791 13.643065 BFGS: 361 11:06:26 -400.107908 13.258828 BFGS: 362 11:06:26 -400.172073 12.770897 BFGS: 363 11:06:26 -400.230571 12.190340 BFGS: 364 11:06:26 -400.282040 11.466841 BFGS: 365 11:06:26 -400.316688 10.728347 BFGS: 366 11:06:27 -400.333510 10.466169 BFGS: 367 11:06:27 -400.347845 10.322030 BFGS: 368 11:06:27 -400.352757 10.357814 BFGS: 369 11:06:27 -400.355835 10.458641 BFGS: 370 11:06:27 -400.356701 10.483622 BFGS: 371 11:06:27 -400.358233 10.520974 BFGS: 372 11:06:27 -400.358992 10.506470 BFGS: 373 11:06:27 -400.361428 10.427040 BFGS: 374 11:06:28 -400.364947 10.324607 BFGS: 375 11:06:28 -400.373471 10.145786 BFGS: 376 11:06:28 -400.392068 10.059595 BFGS: 377 11:06:28 -400.437823 10.082765 BFGS: 378 11:06:28 -400.550412 10.121740 BFGS: 379 11:06:28 -400.741850 10.167072 BFGS: 380 11:06:28 -400.996684 10.210337 BFGS: 381 11:06:28 -401.306132 10.251001 BFGS: 382 11:06:28 -401.658619 10.289224 BFGS: 383 11:06:28 -402.044288 10.327448 BFGS: 384 11:06:28 -402.454491 10.362037 BFGS: 385 11:06:28 -402.883622 10.395255 BFGS: 386 11:06:28 -403.326154 10.427301 BFGS: 387 11:06:28 -403.777649 10.458276 BFGS: 388 11:06:28 -404.234537 10.488244 BFGS: 389 11:06:28 -404.694049 10.517246 BFGS: 390 11:06:29 -405.154131 10.545316 BFGS: 391 11:06:29 -405.613343 10.572485 BFGS: 392 11:06:29 -406.070740 10.598784 BFGS: 393 11:06:29 -406.525531 10.623800 BFGS: 394 11:06:29 -406.977093 10.648667 BFGS: 395 11:06:29 -407.425981 10.673639 BFGS: 396 11:06:29 -407.871489 10.696856 BFGS: 397 11:06:29 -408.314307 10.718888 BFGS: 398 11:06:29 -408.753612 10.740473 BFGS: 399 11:06:29 -409.190650 10.761552 BFGS: 400 11:06:29 -409.625207 10.781895 BFGS: 401 11:06:29 -410.057532 10.801518 BFGS: 402 11:06:29 -410.489414 10.840580 BFGS: 403 11:06:29 -410.920201 10.893539 BFGS: 404 11:06:29 -411.350095 10.944713 BFGS: 405 11:06:29 -411.778692 10.993761 BFGS: 406 11:06:29 -412.205581 11.041412 BFGS: 407 11:06:29 -412.630564 11.087541 BFGS: 408 11:06:30 -413.053560 11.132373 BFGS: 409 11:06:30 -413.473269 11.175492 BFGS: 410 11:06:30 -413.891091 11.218561 BFGS: 411 11:06:30 -414.306957 11.259380 BFGS: 412 11:06:30 -414.720474 11.299541 BFGS: 413 11:06:30 -415.131703 11.337990 BFGS: 414 11:06:30 -415.540451 11.375832 BFGS: 415 11:06:30 -415.946821 11.412063 BFGS: 416 11:06:30 -416.350658 11.447920 BFGS: 417 11:06:30 -416.752127 11.482045 BFGS: 418 11:06:30 -417.150844 11.515710 BFGS: 419 11:06:30 -417.543633 11.553085 BFGS: 420 11:06:30 -417.936186 11.584027 BFGS: 421 11:06:30 -418.326515 11.619117 BFGS: 422 11:06:31 -418.715763 11.645446 BFGS: 423 11:06:31 -419.101666 11.681642 BFGS: 424 11:06:31 -419.486538 11.702141 BFGS: 425 11:06:31 -419.867993 11.739259 BFGS: 426 11:06:31 -420.248002 11.759178 BFGS: 427 11:06:31 -420.624112 11.793989 BFGS: 428 11:06:31 -420.998286 11.819853 BFGS: 429 11:06:31 -421.371172 11.853192 BFGS: 430 11:06:31 -421.741492 11.877659 BFGS: 431 11:06:31 -422.110550 11.906454 BFGS: 432 11:06:31 -422.478050 11.929237 BFGS: 433 11:06:31 -422.843287 11.957488 BFGS: 434 11:06:31 -423.206995 11.981656 BFGS: 435 11:06:31 -423.568713 12.009525 BFGS: 436 11:06:31 -423.928923 12.034305 BFGS: 437 11:06:31 -424.287314 12.062150 BFGS: 438 11:06:31 -424.644402 12.089207 BFGS: 439 11:06:32 -424.998992 12.118023 BFGS: 440 11:06:32 -425.352735 12.141185 BFGS: 441 11:06:32 -425.704625 12.170038 BFGS: 442 11:06:32 -426.054547 12.196715 BFGS: 443 11:06:32 -426.403509 12.228268 BFGS: 444 11:06:32 -426.751836 12.253797 BFGS: 445 11:06:32 -427.097799 12.289240 BFGS: 446 11:06:32 -427.443873 12.312376 BFGS: 447 11:06:33 -427.788707 12.349315 BFGS: 448 11:06:33 -428.129930 12.375828 BFGS: 449 11:06:33 -428.471695 12.413970 BFGS: 450 11:06:33 -428.813515 12.437477 BFGS: 451 11:06:33 -429.153227 12.480520 BFGS: 452 11:06:33 -429.492066 12.504788 BFGS: 453 11:06:33 -429.830315 12.547404 BFGS: 454 11:06:33 -430.169059 12.574613 BFGS: 455 11:06:34 -430.506203 12.617721 BFGS: 456 11:06:34 -430.843925 12.649186 BFGS: 457 11:06:34 -431.181672 12.690197 BFGS: 458 11:06:34 -431.520179 12.723816 BFGS: 459 11:06:34 -431.857869 12.766564 BFGS: 460 11:06:34 -432.197104 12.797225 BFGS: 461 11:06:34 -432.536162 12.841248 BFGS: 462 11:06:34 -432.876076 12.873357 BFGS: 463 11:06:35 -433.215755 12.921314 BFGS: 464 11:06:35 -433.557147 12.953295 BFGS: 465 11:06:35 -433.898411 12.998372 BFGS: 466 11:06:35 -434.241554 13.029895 BFGS: 467 11:06:35 -434.584751 13.073458 BFGS: 468 11:06:35 -434.929047 13.103693 BFGS: 469 11:06:35 -435.273893 13.144689 BFGS: 470 11:06:36 -435.620795 13.171629 BFGS: 471 11:06:36 -435.968440 13.208758 BFGS: 472 11:06:36 -436.318233 13.230921 BFGS: 473 11:06:36 -436.669367 13.262118 BFGS: 474 11:06:36 -437.022670 13.278494 BFGS: 475 11:06:36 -437.378388 13.300032 BFGS: 476 11:06:36 -437.736074 13.310781 BFGS: 477 11:06:36 -438.097407 13.316199 BFGS: 478 11:06:36 -438.460558 13.322994 BFGS: 479 11:06:36 -438.830770 13.307139 BFGS: 480 11:06:36 -439.202736 13.304798 BFGS: 481 11:06:36 -439.582967 13.264715 BFGS: 482 11:06:36 -439.966791 13.255788 BFGS: 483 11:06:36 -440.364323 13.178671 BFGS: 484 11:06:36 -440.765886 13.157025 BFGS: 485 11:06:36 -441.188011 13.063043 BFGS: 486 11:06:36 -441.614700 13.500607 BFGS: 487 11:06:37 -442.068522 13.828453 BFGS: 488 11:06:37 -442.531373 14.262739 BFGS: 489 11:06:37 -443.035390 14.582285 BFGS: 490 11:06:37 -443.563903 15.012040 BFGS: 491 11:06:37 -444.080042 15.306445 BFGS: 492 11:06:37 -444.606364 15.617374 BFGS: 493 11:06:37 -445.125529 15.844194 BFGS: 494 11:06:37 -445.675965 16.081060 BFGS: 495 11:06:37 -446.214667 16.239641 BFGS: 496 11:06:37 -446.799104 16.380357 BFGS: 497 11:06:37 -447.375696 16.473782 BFGS: 498 11:06:37 -448.011028 16.539385 BFGS: 499 11:06:37 -448.623907 16.565481 BFGS: 500 11:06:37 -449.295794 16.566379 BFGS: 501 11:06:37 -449.961188 16.553655 BFGS: 502 11:06:37 -450.677329 16.514417 BFGS: 503 11:06:37 -451.402541 16.465535 BFGS: 504 11:06:37 -452.173948 16.423791 BFGS: 505 11:06:37 -452.983353 16.356885 BFGS: 506 11:06:37 -453.830847 16.278280 BFGS: 507 11:06:37 -454.699679 16.181067 BFGS: 508 11:06:37 -455.566203 16.067278 BFGS: 509 11:06:37 -456.461725 15.925656 BFGS: 510 11:06:37 -457.360524 15.760850 BFGS: 511 11:06:38 -458.219301 15.581531 BFGS: 512 11:06:38 -459.008569 15.402191 BFGS: 513 11:06:38 -459.726262 17.059886 BFGS: 514 11:06:38 -460.412477 19.098299 BFGS: 515 11:06:38 -461.042829 20.719455 BFGS: 516 11:06:38 -461.581633 21.711147 BFGS: 517 11:06:38 -462.099462 22.346682 BFGS: 518 11:06:38 -462.624838 22.831063 BFGS: 519 11:06:38 -463.157586 23.159618 BFGS: 520 11:06:38 -463.713059 23.477778 BFGS: 521 11:06:38 -464.275242 23.673987 BFGS: 522 11:06:38 -464.867257 23.937724 BFGS: 523 11:06:38 -465.472640 24.087734 BFGS: 524 11:06:38 -466.103034 24.282052 BFGS: 525 11:06:38 -466.755949 24.424678 BFGS: 526 11:06:38 -467.434869 24.574053 BFGS: 527 11:06:38 -468.138040 24.693628 BFGS: 528 11:06:38 -468.863990 24.817280 BFGS: 529 11:06:39 -469.617783 24.918253 BFGS: 530 11:06:39 -470.398343 25.006441 BFGS: 531 11:06:39 -471.207780 25.069998 BFGS: 532 11:06:39 -472.046243 25.114266 BFGS: 533 11:06:39 -472.914968 25.130533 BFGS: 534 11:06:39 -473.816461 25.122728 BFGS: 535 11:06:39 -474.749010 25.080321 BFGS: 536 11:06:39 -475.716537 25.012749 BFGS: 537 11:06:39 -476.722345 24.902333 BFGS: 538 11:06:39 -477.766067 24.755598 BFGS: 539 11:06:39 -478.847161 24.566572 BFGS: 540 11:06:39 -479.965831 24.327314 BFGS: 541 11:06:39 -481.131724 24.053531 BFGS: 542 11:06:39 -482.338149 23.721726 BFGS: 543 11:06:40 -483.566620 23.350628 BFGS: 544 11:06:40 -484.798455 22.935167 BFGS: 545 11:06:40 -486.028135 22.481912 BFGS: 546 11:06:40 -487.253436 21.990641 BFGS: 547 11:06:40 -488.477061 21.459515 BFGS: 548 11:06:40 -489.676065 20.909888 BFGS: 549 11:06:40 -490.888009 20.290979 BFGS: 550 11:06:40 -492.064447 19.666848 BFGS: 551 11:06:40 -493.245383 18.978967 BFGS: 552 11:06:40 -494.382255 18.287385 BFGS: 553 11:06:40 -495.515998 17.520958 BFGS: 554 11:06:40 -496.595864 16.765507 BFGS: 555 11:06:40 -497.659570 15.911350 BFGS: 556 11:06:40 -498.667038 15.108224 BFGS: 557 11:06:40 -499.628520 14.144420 BFGS: 558 11:06:40 -500.553992 13.332837 BFGS: 559 11:06:40 -501.370330 12.254720 BFGS: 560 11:06:40 -502.184558 11.399829 BFGS: 561 11:06:41 -502.859821 10.331253 BFGS: 562 11:06:41 -503.502227 9.343905 BFGS: 563 11:06:41 -504.025337 8.286659 BFGS: 564 11:06:41 -504.476579 7.250336 BFGS: 565 11:06:41 -504.806847 6.187326 BFGS: 566 11:06:41 -505.031386 5.126932 BFGS: 567 11:06:41 -505.112787 4.624887 BFGS: 568 11:06:41 -505.163651 4.427039 BFGS: 569 11:06:41 -505.247920 4.080228 BFGS: 570 11:06:41 -505.323788 3.763767 BFGS: 571 11:06:41 -505.401921 3.661279 BFGS: 572 11:06:41 -505.478210 3.785415 BFGS: 573 11:06:41 -505.546816 4.108221 BFGS: 574 11:06:41 -505.595056 4.711554 BFGS: 575 11:06:42 -505.611363 5.062232 BFGS: 576 11:06:42 -505.628100 5.668745 BFGS: 577 11:06:42 -505.634351 5.869607 BFGS: 578 11:06:42 -505.638837 6.089805 BFGS: 579 11:06:42 -505.639690 6.088749 BFGS: 580 11:06:42 -505.641475 6.046993 BFGS: 581 11:06:42 -505.642231 6.022158 BFGS: 582 11:06:42 -505.645684 5.928726 BFGS: 583 11:06:42 -505.652323 5.803480 BFGS: 584 11:06:42 -505.671193 5.547765 BFGS: 585 11:06:42 -505.716937 5.100167 BFGS: 586 11:06:42 -505.827984 4.288263 BFGS: 587 11:06:42 -506.056133 3.004594 BFGS: 588 11:06:42 -506.346772 2.881993 BFGS: 589 11:06:42 -506.612437 3.143623 BFGS: 590 11:06:43 -506.834201 3.718793 BFGS: 591 11:06:43 -506.885972 4.038931 BFGS: 592 11:06:43 -506.892383 4.173328 BFGS: 593 11:06:43 -506.894213 4.187842 BFGS: 594 11:06:43 -506.894797 4.218058 BFGS: 595 11:06:43 -506.894941 4.214812 BFGS: 596 11:06:43 -506.895431 4.209728 BFGS: 597 11:06:43 -506.896132 4.205691 BFGS: 598 11:06:43 -506.898459 4.198296 BFGS: 599 11:06:43 -506.904000 4.185034 BFGS: 600 11:06:43 -506.918830 4.155427 BFGS: 601 11:06:43 -506.956512 4.084758 BFGS: 602 11:06:43 -507.051981 3.915425 BFGS: 603 11:06:43 -507.235974 4.952976 BFGS: 604 11:06:43 -507.422569 5.393742 BFGS: 605 11:06:44 -507.618111 5.531696 BFGS: 606 11:06:44 -507.817385 5.488330 BFGS: 607 11:06:44 -508.015315 5.322700 BFGS: 608 11:06:44 -508.207488 5.070675 BFGS: 609 11:06:44 -508.390294 4.759006 BFGS: 610 11:06:44 -508.559580 4.413481 BFGS: 611 11:06:44 -508.716378 4.027065 BFGS: 612 11:06:44 -508.858301 3.618455 BFGS: 613 11:06:44 -508.984366 3.184958 BFGS: 614 11:06:44 -509.092553 2.765973 BFGS: 615 11:06:44 -509.185651 2.329746 BFGS: 616 11:06:44 -509.262593 1.891973 BFGS: 617 11:06:44 -509.323194 1.451906 BFGS: 618 11:06:44 -509.368016 1.016910 BFGS: 619 11:06:44 -509.397318 0.587382 BFGS: 620 11:06:44 -509.411693 0.166726 BFGS: 621 11:06:44 -509.413569 0.027441 BFGS: 622 11:06:44 -509.413582 0.019490 BFGS: 623 11:06:44 -509.413588 0.002539 BFGS: 624 11:06:44 -509.413588 0.001317 BFGS: 625 11:06:44 -509.413588 0.000293 BFGS: 626 11:06:44 -509.413588 0.000062 BFGS: 627 11:06:45 -509.413588 0.000015 BFGS: 628 11:06:45 -509.413588 0.000002 BFGS: 629 11:06:45 -509.413588 0.000000 BFGS: 630 11:06:45 -509.413588 0.000000 BFGS: 631 11:06:45 -509.413588 0.000000 BFGS: 632 11:06:45 -509.413588 0.000000 BFGS: 633 11:06:45 -509.413588 0.000000 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