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 16:37:59 -167.669754 69.035234 BFGS: 1 16:37:59 -186.989523 32.367497 BFGS: 2 16:37:59 -197.879953 26.296889 BFGS: 3 16:38:00 -203.252507 25.941875 BFGS: 4 16:38:00 -206.720723 23.974448 BFGS: 5 16:38:01 -209.700615 22.547035 BFGS: 6 16:38:01 -212.481804 21.789946 BFGS: 7 16:38:01 -215.108090 20.952108 BFGS: 8 16:38:02 -217.607376 20.317647 BFGS: 9 16:38:02 -220.059930 19.722539 BFGS: 10 16:38:03 -222.473624 19.170571 BFGS: 11 16:38:03 -224.883768 18.628543 BFGS: 12 16:38:04 -227.298012 18.083491 BFGS: 13 16:38:04 -229.722169 17.517705 BFGS: 14 16:38:05 -232.150338 16.923788 BFGS: 15 16:38:05 -234.573694 16.293239 BFGS: 16 16:38:06 -236.978714 15.625709 BFGS: 17 16:38:06 -239.351355 14.921918 BFGS: 18 16:38:07 -241.676989 14.374501 BFGS: 19 16:38:08 -243.941056 13.862798 BFGS: 20 16:38:08 -246.133233 13.358973 BFGS: 21 16:38:08 -248.244177 12.863027 BFGS: 22 16:38:09 -250.267622 12.374135 BFGS: 23 16:38:09 -252.202597 11.896015 BFGS: 24 16:38:09 -254.045383 11.427299 BFGS: 25 16:38:09 -255.794952 10.967855 BFGS: 26 16:38:09 -257.454333 10.518710 BFGS: 27 16:38:09 -259.027576 10.080237 BFGS: 28 16:38:09 -260.520113 9.653009 BFGS: 29 16:38:09 -261.938433 9.237407 BFGS: 30 16:38:09 -263.289151 8.833251 BFGS: 31 16:38:09 -264.579430 8.441656 BFGS: 32 16:38:09 -265.817276 8.062603 BFGS: 33 16:38:09 -267.010762 7.695916 BFGS: 34 16:38:09 -268.169834 7.339624 BFGS: 35 16:38:09 -269.304997 6.998346 BFGS: 36 16:38:10 -270.422516 6.668918 BFGS: 37 16:38:10 -271.533029 6.350844 BFGS: 38 16:38:10 -272.647558 6.043582 BFGS: 39 16:38:11 -273.811783 5.760350 BFGS: 40 16:38:11 -275.078106 5.505468 BFGS: 41 16:38:12 -276.517026 5.897830 BFGS: 42 16:38:12 -278.229353 6.958481 BFGS: 43 16:38:13 -280.331955 8.210377 BFGS: 44 16:38:13 -282.911779 9.217471 BFGS: 45 16:38:14 -285.776244 7.982298 BFGS: 46 16:38:15 -287.155979 5.408466 BFGS: 47 16:38:15 -287.707151 5.258785 BFGS: 48 16:38:16 -288.206448 5.253291 BFGS: 49 16:38:16 -288.672087 5.234542 BFGS: 50 16:38:16 -289.112910 5.218217 BFGS: 51 16:38:17 -289.533150 5.201599 BFGS: 52 16:38:17 -289.936734 5.187446 BFGS: 53 16:38:18 -290.325733 5.164692 BFGS: 54 16:38:18 -290.701170 5.136385 BFGS: 55 16:38:19 -291.053416 5.105463 BFGS: 56 16:38:20 -291.386344 5.070772 BFGS: 57 16:38:21 -291.702992 5.041032 BFGS: 58 16:38:21 -292.005535 5.000551 BFGS: 59 16:38:21 -292.296065 4.957671 BFGS: 60 16:38:22 -292.576417 4.912574 BFGS: 61 16:38:22 -292.848474 4.865831 BFGS: 62 16:38:23 -293.113200 4.818415 BFGS: 63 16:38:23 -293.371878 4.770100 BFGS: 64 16:38:24 -293.625639 4.721572 BFGS: 65 16:38:24 -293.875490 4.673219 BFGS: 66 16:38:25 -294.122319 4.625455 BFGS: 67 16:38:26 -294.366901 4.578629 BFGS: 68 16:38:26 -294.609904 4.533043 BFGS: 69 16:38:27 -294.851894 4.488948 BFGS: 70 16:38:27 -295.093341 4.446545 BFGS: 71 16:38:28 -295.334624 4.405988 BFGS: 72 16:38:29 -295.576129 4.366547 BFGS: 73 16:38:29 -295.817959 4.335808 BFGS: 74 16:38:30 -296.060385 4.301615 BFGS: 75 16:38:30 -296.303383 4.268761 BFGS: 76 16:38:31 -296.546987 4.238181 BFGS: 77 16:38:32 -296.791193 4.209582 BFGS: 78 16:38:33 -297.035953 4.183005 BFGS: 79 16:38:34 -297.281185 4.158377 BFGS: 80 16:38:34 -297.526777 4.135650 BFGS: 81 16:38:35 -297.772591 4.114760 BFGS: 82 16:38:35 -298.018465 4.095639 BFGS: 83 16:38:35 -298.264218 4.078216 BFGS: 84 16:38:36 -298.509650 4.062413 BFGS: 85 16:38:36 -298.754547 4.048149 BFGS: 86 16:38:37 -298.998749 4.038108 BFGS: 87 16:38:37 -299.241956 4.026606 BFGS: 88 16:38:37 -299.483936 4.016198 BFGS: 89 16:38:38 -299.724457 4.007350 BFGS: 90 16:38:39 -299.963239 3.999215 BFGS: 91 16:38:39 -300.200032 3.992017 BFGS: 92 16:38:39 -300.434606 3.986203 BFGS: 93 16:38:40 -300.666717 3.980424 BFGS: 94 16:38:40 -300.896131 3.975397 BFGS: 95 16:38:40 -301.122638 3.972066 BFGS: 96 16:38:41 -301.346022 3.971350 BFGS: 97 16:38:41 -301.566069 3.970249 BFGS: 98 16:38:42 -301.782937 3.987050 BFGS: 99 16:38:42 -301.995886 4.001924 BFGS: 100 16:38:43 -302.205617 4.021221 BFGS: 101 16:38:43 -302.411790 4.035261 BFGS: 102 16:38:43 -302.613934 4.046673 BFGS: 103 16:38:43 -302.812035 4.056086 BFGS: 104 16:38:44 -303.006111 4.063606 BFGS: 105 16:38:44 -303.196121 4.069406 BFGS: 106 16:38:44 -303.382116 4.083006 BFGS: 107 16:38:45 -303.564279 4.145670 BFGS: 108 16:38:45 -303.742499 4.204492 BFGS: 109 16:38:45 -303.916877 4.259406 BFGS: 110 16:38:46 -304.087538 4.310352 BFGS: 111 16:38:46 -304.254697 4.359281 BFGS: 112 16:38:46 -304.418438 4.401987 BFGS: 113 16:38:47 -304.578983 4.440657 BFGS: 114 16:38:47 -304.736712 4.475263 BFGS: 115 16:38:48 -304.891460 4.505968 BFGS: 116 16:38:48 -305.043679 4.532584 BFGS: 117 16:38:48 -305.193645 4.555108 BFGS: 118 16:38:49 -305.341651 4.573551 BFGS: 119 16:38:49 -305.488011 4.587930 BFGS: 120 16:38:50 -305.633152 4.598266 BFGS: 121 16:38:50 -305.777340 4.604591 BFGS: 122 16:38:51 -305.920962 4.609006 BFGS: 123 16:38:51 -306.064383 4.607570 BFGS: 124 16:38:51 -306.208109 4.606709 BFGS: 125 16:38:52 -306.352555 4.597250 BFGS: 126 16:38:52 -306.498280 4.583836 BFGS: 127 16:38:52 -306.645833 4.566497 BFGS: 128 16:38:52 -306.795817 4.545204 BFGS: 129 16:38:53 -306.948888 4.519927 BFGS: 130 16:38:53 -307.105765 4.490607 BFGS: 131 16:38:53 -307.267281 4.459167 BFGS: 132 16:38:53 -307.433874 4.421728 BFGS: 133 16:38:53 -307.606791 4.379864 BFGS: 134 16:38:54 -307.787182 4.333399 BFGS: 135 16:38:54 -307.976257 4.282048 BFGS: 136 16:38:54 -308.175178 4.225493 BFGS: 137 16:38:54 -308.386012 4.167200 BFGS: 138 16:38:54 -308.608755 4.098815 BFGS: 139 16:38:54 -308.846690 4.023221 BFGS: 140 16:38:55 -309.102081 3.939287 BFGS: 141 16:38:55 -309.377650 3.846422 BFGS: 142 16:38:55 -309.640255 3.754482 BFGS: 143 16:38:55 -309.886663 3.665857 BFGS: 144 16:38:56 -310.120629 3.584957 BFGS: 145 16:38:56 -310.344614 3.502622 BFGS: 146 16:38:56 -310.560073 3.418336 BFGS: 147 16:38:56 -310.768346 3.337298 BFGS: 148 16:38:56 -310.970122 3.253056 BFGS: 149 16:38:56 -311.165927 3.168196 BFGS: 150 16:38:56 -311.356075 3.082375 BFGS: 151 16:38:56 -311.540738 2.995318 BFGS: 152 16:38:56 -311.719993 2.906802 BFGS: 153 16:38:56 -311.893851 2.816652 BFGS: 154 16:38:56 -312.062278 2.724739 BFGS: 155 16:38:56 -312.225227 2.630910 BFGS: 156 16:38:56 -312.382612 2.536749 BFGS: 157 16:38:56 -312.534393 2.439170 BFGS: 158 16:38:56 -312.680478 2.339636 BFGS: 159 16:38:56 -312.820804 2.238183 BFGS: 160 16:38:56 -312.955327 2.134862 BFGS: 161 16:38:56 -313.084018 2.029755 BFGS: 162 16:38:56 -313.206870 1.922964 BFGS: 163 16:38:56 -313.323900 1.814618 BFGS: 164 16:38:56 -313.435151 1.704869 BFGS: 165 16:38:57 -313.540695 1.593895 BFGS: 166 16:38:57 -313.640632 1.481902 BFGS: 167 16:38:57 -313.735100 1.369123 BFGS: 168 16:38:57 -313.824270 1.255823 BFGS: 169 16:38:57 -313.908354 1.142295 BFGS: 170 16:38:57 -313.987607 1.028866 BFGS: 171 16:38:57 -314.062329 0.977544 BFGS: 172 16:38:57 -314.132924 1.047951 BFGS: 173 16:38:57 -314.199851 1.117176 BFGS: 174 16:38:57 -314.263601 1.184029 BFGS: 175 16:38:58 -314.324504 1.250574 BFGS: 176 16:38:58 -314.383124 1.316376 BFGS: 177 16:38:58 -314.440033 1.379825 BFGS: 178 16:38:58 -314.495732 1.443799 BFGS: 179 16:38:58 -314.550864 1.507655 BFGS: 180 16:38:58 -314.605981 1.571268 BFGS: 181 16:38:58 -314.661587 1.634854 BFGS: 182 16:38:59 -314.718212 1.696091 BFGS: 183 16:38:59 -314.776106 1.765869 BFGS: 184 16:38:59 -314.835435 1.831482 BFGS: 185 16:39:00 -314.896123 1.898070 BFGS: 186 16:39:00 -315.095238 1.961212 BFGS: 187 16:39:00 -315.313353 2.041558 BFGS: 188 16:39:01 -315.616919 2.137190 BFGS: 189 16:39:01 -315.990200 2.211826 BFGS: 190 16:39:01 -316.456203 2.263953 BFGS: 191 16:39:02 -317.073627 2.289672 BFGS: 192 16:39:02 -317.906730 2.514892 BFGS: 193 16:39:02 -319.046423 3.055587 BFGS: 194 16:39:02 -320.558875 3.730525 BFGS: 195 16:39:02 -322.372803 4.484673 BFGS: 196 16:39:02 -324.513057 5.304318 BFGS: 197 16:39:02 -326.997756 6.156151 BFGS: 198 16:39:02 -329.822296 6.971420 BFGS: 199 16:39:02 -332.947244 7.625831 BFGS: 200 16:39:02 -336.258658 7.887298 BFGS: 201 16:39:02 -339.546981 7.368109 BFGS: 202 16:39:02 -341.687892 6.315711 BFGS: 203 16:39:02 -342.771888 5.526772 BFGS: 204 16:39:02 -343.482300 4.985700 BFGS: 205 16:39:02 -344.045328 4.569842 BFGS: 206 16:39:02 -344.525413 4.237181 BFGS: 207 16:39:02 -344.959139 4.051408 BFGS: 208 16:39:02 -345.355362 3.998552 BFGS: 209 16:39:02 -345.728005 3.946158 BFGS: 210 16:39:02 -346.076036 3.888237 BFGS: 211 16:39:03 -346.408827 3.832975 BFGS: 212 16:39:03 -346.722669 3.775991 BFGS: 213 16:39:03 -347.025661 3.722322 BFGS: 214 16:39:03 -347.313059 3.663185 BFGS: 215 16:39:03 -347.593004 3.609090 BFGS: 216 16:39:03 -347.860548 3.552938 BFGS: 217 16:39:03 -348.123483 3.503145 BFGS: 218 16:39:03 -348.376204 3.451705 BFGS: 219 16:39:03 -348.625128 3.405428 BFGS: 220 16:39:03 -348.866878 3.359957 BFGS: 221 16:39:03 -349.106142 3.320349 BFGS: 222 16:39:03 -349.341360 3.282758 BFGS: 223 16:39:03 -349.575278 3.254208 BFGS: 224 16:39:04 -349.807088 3.224259 BFGS: 225 16:39:04 -350.038781 3.199849 BFGS: 226 16:39:04 -350.270060 3.177629 BFGS: 227 16:39:04 -350.502182 3.159673 BFGS: 228 16:39:04 -350.735308 3.185042 BFGS: 229 16:39:04 -350.970184 3.392672 BFGS: 230 16:39:04 -351.206039 3.602772 BFGS: 231 16:39:04 -351.443094 3.813775 BFGS: 232 16:39:04 -351.679597 4.028160 BFGS: 233 16:39:04 -351.916457 4.245476 BFGS: 234 16:39:04 -352.153850 4.465162 BFGS: 235 16:39:04 -352.392753 4.686398 BFGS: 236 16:39:04 -352.631860 4.911002 BFGS: 237 16:39:05 -352.872057 5.139613 BFGS: 238 16:39:05 -353.113105 5.370409 BFGS: 239 16:39:05 -353.355576 5.604796 BFGS: 240 16:39:05 -353.600219 5.843967 BFGS: 241 16:39:05 -353.845314 6.081873 BFGS: 242 16:39:05 -354.092056 6.326227 BFGS: 243 16:39:05 -354.340001 6.572415 BFGS: 244 16:39:05 -354.589795 6.816099 BFGS: 245 16:39:05 -354.842443 7.069484 BFGS: 246 16:39:05 -355.096228 7.326102 BFGS: 247 16:39:05 -355.352850 7.583484 BFGS: 248 16:39:05 -355.610237 7.843894 BFGS: 249 16:39:05 -355.870037 8.108343 BFGS: 250 16:39:05 -356.131619 8.373804 BFGS: 251 16:39:05 -356.395808 8.640683 BFGS: 252 16:39:05 -356.663240 8.910395 BFGS: 253 16:39:05 -356.933414 9.181247 BFGS: 254 16:39:05 -357.205765 9.455194 BFGS: 255 16:39:06 -357.481699 9.730748 BFGS: 256 16:39:06 -357.759961 10.009232 BFGS: 257 16:39:06 -358.041323 10.290380 BFGS: 258 16:39:06 -358.325669 10.573149 BFGS: 259 16:39:06 -358.613352 10.858279 BFGS: 260 16:39:06 -358.904378 11.145065 BFGS: 261 16:39:06 -359.199047 11.433878 BFGS: 262 16:39:06 -359.498020 11.723919 BFGS: 263 16:39:06 -359.800665 12.016458 BFGS: 264 16:39:06 -360.109441 12.309451 BFGS: 265 16:39:06 -360.420622 12.605544 BFGS: 266 16:39:06 -360.736934 12.904740 BFGS: 267 16:39:06 -361.057315 13.202562 BFGS: 268 16:39:06 -361.382933 13.502642 BFGS: 269 16:39:06 -361.713337 13.802094 BFGS: 270 16:39:06 -362.049264 14.102820 BFGS: 271 16:39:06 -362.390611 14.403100 BFGS: 272 16:39:06 -362.738544 14.701562 BFGS: 273 16:39:07 -363.091912 15.001698 BFGS: 274 16:39:07 -363.451760 15.301381 BFGS: 275 16:39:07 -363.818392 15.596460 BFGS: 276 16:39:07 -364.191546 15.893021 BFGS: 277 16:39:07 -364.571620 16.186798 BFGS: 278 16:39:07 -364.958748 16.476958 BFGS: 279 16:39:07 -365.352935 16.764961 BFGS: 280 16:39:07 -365.754371 17.049333 BFGS: 281 16:39:07 -366.163090 17.329301 BFGS: 282 16:39:07 -366.579060 17.604080 BFGS: 283 16:39:07 -367.002313 17.872598 BFGS: 284 16:39:07 -367.432671 18.134096 BFGS: 285 16:39:07 -367.869809 18.388094 BFGS: 286 16:39:07 -368.313564 18.633453 BFGS: 287 16:39:07 -368.763467 18.869013 BFGS: 288 16:39:07 -369.219067 19.094303 BFGS: 289 16:39:07 -369.679859 19.308835 BFGS: 290 16:39:07 -370.145680 19.512082 BFGS: 291 16:39:07 -370.615364 19.696312 BFGS: 292 16:39:07 -371.088899 19.872779 BFGS: 293 16:39:07 -371.564771 20.036254 BFGS: 294 16:39:07 -372.042828 20.186259 BFGS: 295 16:39:07 -372.523695 20.320486 BFGS: 296 16:39:07 -373.004064 20.444827 BFGS: 297 16:39:07 -373.484371 20.555381 BFGS: 298 16:39:07 -373.963659 20.651446 BFGS: 299 16:39:08 -374.441798 20.735330 BFGS: 300 16:39:08 -374.918287 20.806377 BFGS: 301 16:39:08 -375.393054 20.866358 BFGS: 302 16:39:08 -375.865958 20.915473 BFGS: 303 16:39:08 -376.337167 20.955213 BFGS: 304 16:39:08 -376.806953 20.984690 BFGS: 305 16:39:08 -377.276192 21.010179 BFGS: 306 16:39:08 -377.745102 21.025844 BFGS: 307 16:39:08 -378.214301 21.037286 BFGS: 308 16:39:08 -378.684645 21.042911 BFGS: 309 16:39:08 -379.156897 21.043606 BFGS: 310 16:39:08 -379.632085 21.038609 BFGS: 311 16:39:08 -380.111531 21.024139 BFGS: 312 16:39:08 -380.594989 21.013833 BFGS: 313 16:39:08 -381.083858 20.996268 BFGS: 314 16:39:08 -381.578350 20.973737 BFGS: 315 16:39:08 -382.079330 20.947025 BFGS: 316 16:39:08 -382.587236 20.915335 BFGS: 317 16:39:08 -383.102719 20.879530 BFGS: 318 16:39:08 -383.626213 20.839133 BFGS: 319 16:39:08 -384.158233 20.794707 BFGS: 320 16:39:08 -384.699171 20.746093 BFGS: 321 16:39:08 -385.249444 20.693676 BFGS: 322 16:39:08 -385.809392 20.637490 BFGS: 323 16:39:08 -386.379500 20.570821 BFGS: 324 16:39:08 -386.960925 20.508004 BFGS: 325 16:39:08 -387.552661 20.441024 BFGS: 326 16:39:08 -388.155852 20.371908 BFGS: 327 16:39:08 -388.774264 20.296061 BFGS: 328 16:39:08 -389.402387 20.220956 BFGS: 329 16:39:08 -390.041307 20.142467 BFGS: 330 16:39:08 -390.691064 20.063522 BFGS: 331 16:39:08 -391.352234 19.982564 BFGS: 332 16:39:08 -392.024813 19.900608 BFGS: 333 16:39:08 -392.709085 19.817272 BFGS: 334 16:39:09 -393.405139 19.733195 BFGS: 335 16:39:09 -394.113182 19.647639 BFGS: 336 16:39:09 -394.833017 19.562238 BFGS: 337 16:39:09 -395.564744 19.475135 BFGS: 338 16:39:09 -396.308546 19.389681 BFGS: 339 16:39:09 -397.064513 19.302331 BFGS: 340 16:39:09 -397.832650 19.218953 BFGS: 341 16:39:09 -398.612879 19.131215 BFGS: 342 16:39:09 -399.405286 19.093120 BFGS: 343 16:39:09 -400.209786 19.057206 BFGS: 344 16:39:09 -401.026593 19.022837 BFGS: 345 16:39:09 -401.855782 18.985379 BFGS: 346 16:39:09 -402.697659 18.952135 BFGS: 347 16:39:09 -403.553270 18.926941 BFGS: 348 16:39:09 -404.419721 18.880165 BFGS: 349 16:39:09 -405.299122 18.854408 BFGS: 350 16:39:09 -406.189883 18.812209 BFGS: 351 16:39:09 -407.093536 18.786353 BFGS: 352 16:39:09 -408.008834 18.747132 BFGS: 353 16:39:09 -408.937015 18.721841 BFGS: 354 16:39:09 -409.877022 18.684799 BFGS: 355 16:39:09 -410.829968 18.664357 BFGS: 356 16:39:09 -411.795543 18.629185 BFGS: 357 16:39:09 -412.774371 18.605278 BFGS: 358 16:39:09 -413.767638 18.578934 BFGS: 359 16:39:09 -414.772810 18.543321 BFGS: 360 16:39:09 -415.790916 18.524905 BFGS: 361 16:39:10 -416.820987 18.489163 BFGS: 362 16:39:10 -417.864565 18.474801 BFGS: 363 16:39:10 -418.921036 18.448095 BFGS: 364 16:39:10 -419.990732 18.421833 BFGS: 365 16:39:10 -421.073176 18.398103 BFGS: 366 16:39:10 -422.168439 18.372187 BFGS: 367 16:39:10 -423.277198 18.353357 BFGS: 368 16:39:10 -424.398096 18.318553 BFGS: 369 16:39:10 -425.534081 18.316016 BFGS: 370 16:39:10 -426.683324 18.271738 BFGS: 371 16:39:10 -427.851105 18.300434 BFGS: 372 16:39:10 -429.026313 18.191455 BFGS: 373 16:39:10 -430.224342 18.305444 BFGS: 374 16:39:10 -431.419339 17.999531 BFGS: 375 16:39:10 -432.637491 18.410720 BFGS: 376 16:39:10 -433.865867 19.502367 BFGS: 377 16:39:10 -435.108850 19.449547 BFGS: 378 16:39:10 -436.365765 19.396540 BFGS: 379 16:39:10 -437.645187 19.350097 BFGS: 380 16:39:10 -438.938685 19.287587 BFGS: 381 16:39:10 -440.251953 19.230864 BFGS: 382 16:39:10 -441.579265 19.158753 BFGS: 383 16:39:10 -442.927523 19.089883 BFGS: 384 16:39:10 -444.290323 19.004291 BFGS: 385 16:39:10 -445.674752 18.922350 BFGS: 386 16:39:10 -447.073817 18.818636 BFGS: 387 16:39:10 -448.496188 18.717257 BFGS: 388 16:39:10 -449.934542 18.590680 BFGS: 389 16:39:10 -451.395771 18.469592 BFGS: 390 16:39:10 -452.874006 18.315540 BFGS: 391 16:39:10 -454.379296 18.167397 BFGS: 392 16:39:10 -455.899868 17.973003 BFGS: 393 16:39:10 -457.453289 17.794055 BFGS: 394 16:39:10 -459.021262 17.704118 BFGS: 395 16:39:11 -460.635531 17.772573 BFGS: 396 16:39:11 -462.237474 17.798513 BFGS: 397 16:39:11 -463.832805 17.808977 BFGS: 398 16:39:11 -465.386519 17.807285 BFGS: 399 16:39:11 -466.813761 17.754312 BFGS: 400 16:39:11 -467.951398 17.624942 BFGS: 401 16:39:11 -469.230549 17.490274 BFGS: 402 16:39:11 -470.436227 17.378794 BFGS: 403 16:39:11 -471.643646 17.259025 BFGS: 404 16:39:11 -472.853247 17.133351 BFGS: 405 16:39:11 -474.061417 16.995985 BFGS: 406 16:39:11 -475.270653 16.867916 BFGS: 407 16:39:11 -476.473157 16.707449 BFGS: 408 16:39:11 -477.669735 16.532842 BFGS: 409 16:39:11 -478.858708 16.342779 BFGS: 410 16:39:11 -480.039671 16.143079 BFGS: 411 16:39:11 -481.212456 15.920633 BFGS: 412 16:39:11 -482.374338 15.687985 BFGS: 413 16:39:11 -483.524004 15.433236 BFGS: 414 16:39:11 -484.660080 15.153076 BFGS: 415 16:39:11 -485.782261 14.867125 BFGS: 416 16:39:11 -486.887983 14.543287 BFGS: 417 16:39:11 -487.977507 14.200059 BFGS: 418 16:39:11 -489.049059 13.830048 BFGS: 419 16:39:11 -490.102027 13.433492 BFGS: 420 16:39:11 -491.134164 13.014992 BFGS: 421 16:39:12 -492.144130 12.570963 BFGS: 422 16:39:12 -493.129266 12.088847 BFGS: 423 16:39:12 -494.088788 11.576428 BFGS: 424 16:39:12 -495.020781 11.029659 BFGS: 425 16:39:12 -495.923040 10.447467 BFGS: 426 16:39:12 -496.793691 9.833453 BFGS: 427 16:39:13 -497.629873 9.174338 BFGS: 428 16:39:13 -498.429879 8.473309 BFGS: 429 16:39:13 -499.191257 7.727672 BFGS: 430 16:39:13 -499.911555 6.934481 BFGS: 431 16:39:13 -500.588284 6.090424 BFGS: 432 16:39:13 -501.219051 6.098115 BFGS: 433 16:39:13 -501.801482 6.265172 BFGS: 434 16:39:13 -502.333947 6.427380 BFGS: 435 16:39:13 -502.815010 6.589191 BFGS: 436 16:39:13 -503.244770 6.743796 BFGS: 437 16:39:13 -503.627416 6.883769 BFGS: 438 16:39:13 -503.975204 7.019601 BFGS: 439 16:39:13 -504.296832 7.100143 BFGS: 440 16:39:13 -504.570724 7.108338 BFGS: 441 16:39:13 -504.851230 7.069708 BFGS: 442 16:39:13 -505.149300 7.001590 BFGS: 443 16:39:13 -505.463793 6.913718 BFGS: 444 16:39:13 -505.791818 6.906848 BFGS: 445 16:39:13 -506.130797 7.194766 BFGS: 446 16:39:14 -506.478355 7.488647 BFGS: 447 16:39:14 -506.833735 7.791283 BFGS: 448 16:39:14 -507.194856 8.108096 BFGS: 449 16:39:14 -507.562011 8.440659 BFGS: 450 16:39:14 -507.934378 8.790619 BFGS: 451 16:39:14 -508.312106 9.161240 BFGS: 452 16:39:14 -508.695096 9.555479 BFGS: 453 16:39:14 -509.083543 9.976044 BFGS: 454 16:39:14 -509.477446 10.425320 BFGS: 455 16:39:14 -509.877458 10.905816 BFGS: 456 16:39:14 -510.284000 11.420403 BFGS: 457 16:39:14 -510.697912 11.971230 BFGS: 458 16:39:14 -511.119944 12.561725 BFGS: 459 16:39:14 -511.551231 13.192156 BFGS: 460 16:39:14 -511.992714 13.868418 BFGS: 461 16:39:14 -512.445725 14.588752 BFGS: 462 16:39:14 -512.912013 15.351874 BFGS: 463 16:39:14 -513.390507 16.154320 BFGS: 464 16:39:14 -513.883902 16.982749 BFGS: 465 16:39:14 -514.389669 17.806873 BFGS: 466 16:39:14 -514.792809 18.319450 BFGS: 467 16:39:15 -515.124508 18.415170 BFGS: 468 16:39:15 -515.416959 18.043569 BFGS: 469 16:39:15 -515.683571 17.154999 BFGS: 470 16:39:15 -515.921083 15.593334 BFGS: 471 16:39:15 -516.075399 13.877531 BFGS: 472 16:39:16 -516.199204 12.752679 BFGS: 473 16:39:16 -516.332468 12.111003 BFGS: 474 16:39:16 -516.467063 11.875995 BFGS: 475 16:39:17 -516.586379 11.901766 BFGS: 476 16:39:17 -516.685168 12.040352 BFGS: 477 16:39:17 -516.765389 12.170337 BFGS: 478 16:39:18 -516.837801 12.158301 BFGS: 479 16:39:18 -516.908874 12.017527 BFGS: 480 16:39:18 -516.981593 11.700303 BFGS: 481 16:39:19 -517.053383 11.269351 BFGS: 482 16:39:19 -517.121952 10.650815 BFGS: 483 16:39:19 -517.179263 9.883408 BFGS: 484 16:39:19 -517.212410 8.932448 BFGS: 485 16:39:20 -517.224998 8.674626 BFGS: 486 16:39:20 -517.246882 8.268705 BFGS: 487 16:39:20 -517.267174 8.036037 BFGS: 488 16:39:21 -517.285534 7.877826 BFGS: 489 16:39:21 -517.298659 7.782961 BFGS: 490 16:39:21 -517.304385 7.714132 BFGS: 491 16:39:21 -517.306682 7.663624 BFGS: 492 16:39:21 -517.307924 7.595273 BFGS: 493 16:39:21 -517.308541 7.531952 BFGS: 494 16:39:21 -517.309027 7.440135 BFGS: 495 16:39:21 -517.309218 7.394964 BFGS: 496 16:39:21 -517.309339 7.354784 BFGS: 497 16:39:21 -517.309377 7.346221 BFGS: 498 16:39:22 -517.309418 7.335789 BFGS: 499 16:39:22 -517.309440 7.333821 BFGS: 500 16:39:22 -517.309576 7.327000 BFGS: 501 16:39:22 -517.309852 7.319266 BFGS: 502 16:39:22 -517.310655 7.305795 BFGS: 503 16:39:22 -517.312675 7.285473 BFGS: 504 16:39:22 -517.318051 7.252623 BFGS: 505 16:39:23 -517.332174 7.200965 BFGS: 506 16:39:23 -517.368467 7.140433 BFGS: 507 16:39:23 -517.426950 7.075745 BFGS: 508 16:39:23 -517.509861 7.017064 BFGS: 509 16:39:24 -517.610656 6.964752 BFGS: 510 16:39:24 -517.723414 7.042194 BFGS: 511 16:39:24 -517.845584 7.110877 BFGS: 512 16:39:24 -517.975895 7.160590 BFGS: 513 16:39:25 -518.113662 7.197146 BFGS: 514 16:39:25 -518.258140 7.222228 BFGS: 515 16:39:25 -518.407531 7.237963 BFGS: 516 16:39:25 -518.562713 7.243473 BFGS: 517 16:39:26 -518.723883 7.236437 BFGS: 518 16:39:26 -518.890496 7.219074 BFGS: 519 16:39:26 -519.059444 7.200551 BFGS: 520 16:39:26 -519.235384 7.163862 BFGS: 521 16:39:27 -519.416472 7.115979 BFGS: 522 16:39:27 -519.601568 7.060414 BFGS: 523 16:39:27 -519.789917 6.998426 BFGS: 524 16:39:28 -519.983654 6.922786 BFGS: 525 16:39:28 -520.181819 6.835854 BFGS: 526 16:39:28 -520.383926 6.738573 BFGS: 527 16:39:28 -520.589550 6.637008 BFGS: 528 16:39:29 -520.798859 6.524003 BFGS: 529 16:39:29 -521.010757 6.404594 BFGS: 530 16:39:29 -521.225898 6.275794 BFGS: 531 16:39:29 -521.443355 6.139812 BFGS: 532 16:39:29 -521.662734 5.998485 BFGS: 533 16:39:29 -521.881225 5.869427 BFGS: 534 16:39:29 -522.101077 5.762065 BFGS: 535 16:39:29 -522.323226 5.648222 BFGS: 536 16:39:30 -522.545997 5.526594 BFGS: 537 16:39:30 -522.769342 5.394254 BFGS: 538 16:39:30 -522.990565 5.257397 BFGS: 539 16:39:30 -523.211638 5.113720 BFGS: 540 16:39:31 -523.430425 4.964890 BFGS: 541 16:39:31 -523.646957 4.810448 BFGS: 542 16:39:31 -523.860441 4.651720 BFGS: 543 16:39:31 -524.070173 4.487710 BFGS: 544 16:39:32 -524.275461 4.319534 BFGS: 545 16:39:32 -524.475947 4.147432 BFGS: 546 16:39:32 -524.670962 3.971839 BFGS: 547 16:39:32 -524.860347 3.793367 BFGS: 548 16:39:32 -525.043304 3.613253 BFGS: 549 16:39:33 -525.219207 3.428778 BFGS: 550 16:39:33 -525.387597 3.242269 BFGS: 551 16:39:33 -525.548203 3.054051 BFGS: 552 16:39:33 -525.700603 2.865103 BFGS: 553 16:39:33 -525.844529 2.673931 BFGS: 554 16:39:34 -525.979496 2.482186 BFGS: 555 16:39:34 -526.105403 2.290508 BFGS: 556 16:39:34 -526.221889 2.109005 BFGS: 557 16:39:34 -526.328940 1.925246 BFGS: 558 16:39:34 -526.426022 1.740764 BFGS: 559 16:39:34 -526.513616 1.553952 BFGS: 560 16:39:35 -526.591041 1.366441 BFGS: 561 16:39:35 -526.658734 1.177648 BFGS: 562 16:39:35 -526.716166 0.989213 BFGS: 563 16:39:36 -526.763832 0.800015 BFGS: 564 16:39:36 -526.801244 0.612376 BFGS: 565 16:39:36 -526.829013 0.423069 BFGS: 566 16:39:36 -526.846614 0.245039 BFGS: 567 16:39:37 -526.854896 0.068445 BFGS: 568 16:39:37 -526.855460 0.016215 BFGS: 569 16:39:37 -526.855463 0.019685 BFGS: 570 16:39:37 -526.855475 0.010486 BFGS: 571 16:39:37 -526.855476 0.007555 BFGS: 572 16:39:38 -526.855478 0.005123 BFGS: 573 16:39:38 -526.855479 0.003274 BFGS: 574 16:39:38 -526.855479 0.001120 BFGS: 575 16:39:38 -526.855479 0.000674 BFGS: 576 16:39:38 -526.855479 0.000044 BFGS: 577 16:39:38 -526.855479 0.000010 BFGS: 578 16:39:38 -526.855479 0.000003 BFGS: 579 16:39:38 -526.855479 0.000000 BFGS: 580 16:39:38 -526.855479 0.000000 BFGS: 581 16:39:39 -526.855479 0.000000 Minimization converged after 581 steps. Maximum force component: 5.581799467302295e-09 eV/Angstrom Maximum stress component: 1.5164686364355651e-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] [5.41430242e-33 5.18811597e-01 7.50000000e-01] [5.00000000e-01 9.81188403e-01 2.50000000e-01] [5.00000000e-01 1.88115970e-02 7.50000000e-01] [2.31284405e-33 9.54510907e-01 8.27026210e-01] [0.00000000e+00 4.54890932e-02 3.27026210e-01] [6.79956602e-34 9.54510907e-01 6.72973790e-01] [0.00000000e+00 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] [2.37890664e-35 5.69683237e-01 1.68895860e-01] [0.00000000e+00 4.30316763e-01 6.68895860e-01] [2.13910635e-35 5.69683237e-01 3.31104140e-01] [0.00000000e+00 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] [0.00000000e+00 2.10304654e-01 2.50000000e-01] [0.00000000e+00 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] [1.57052218e-35 1.08791595e-01 9.30065956e-01] [0.00000000e+00 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([[2.7304567140411393, 1.0577656723667055e-34, 0.0], [4.3809336073526795e-34, 12.54739489982824, 0.0], [0.0, 0.0, 8.203657665634669]]) forces = [[-5.38487639e-31 -7.51114472e-10 1.61788620e-30] [ 4.71176684e-31 7.51114472e-10 0.00000000e+00] [-3.36554774e-31 -7.51114472e-10 0.00000000e+00] [-1.34621910e-31 7.51114472e-10 0.00000000e+00] [-2.69243819e-31 7.15135475e-10 5.58179947e-09] [ 2.69243819e-31 -7.15135475e-10 5.58179947e-09] [ 2.49690160e-44 7.15135475e-10 -5.58179947e-09] [-2.49690160e-44 -7.15135475e-10 -5.58179947e-09] [-2.69243819e-31 7.15135475e-10 5.58179947e-09] [ 2.69243819e-31 -7.15135475e-10 5.58179947e-09] [ 2.49690160e-44 7.15135475e-10 -5.58179947e-09] [-2.49690160e-44 -7.15135475e-10 -5.58179947e-09] [ 2.69243819e-31 9.07550556e-10 4.95409699e-09] [-3.16872049e-44 -9.07550556e-10 4.95409699e-09] [ 3.16872049e-44 9.07550556e-10 -4.95409699e-09] [-3.16872049e-44 -9.07550556e-10 -4.95409699e-09] [ 3.16872049e-44 9.07550556e-10 4.95409699e-09] [-3.16872049e-44 -9.07550556e-10 4.95409699e-09] [ 3.16872049e-44 9.07550556e-10 -4.95409699e-09] [-3.16872049e-44 -9.07550556e-10 -4.95409699e-09] [ 7.19019677e-44 2.05933818e-09 0.00000000e+00] [-7.19019677e-44 -2.05933818e-09 0.00000000e+00] [ 7.19019677e-44 2.05933818e-09 6.47154481e-30] [-7.19019677e-44 -2.05933818e-09 -1.29430896e-29] [-3.76600981e-44 -1.07861968e-09 4.45514194e-09] [ 6.73109548e-32 1.07861968e-09 4.45514194e-09] [-3.76600981e-44 -1.07861968e-09 -4.45514194e-09] [ 3.76600981e-44 1.07861968e-09 -4.45514194e-09] [-3.76600981e-44 -1.07861968e-09 4.45514194e-09] [ 3.76600981e-44 1.07861968e-09 4.45514194e-09] [-3.76600981e-44 -1.07861968e-09 -4.45514194e-09] [ 6.73109548e-32 1.07861968e-09 -4.45514194e-09]] stress = [-7.17271238e-11 -1.51646864e-10 5.21934693e-11 0.00000000e+00 0.00000000e+00 -1.09306267e-43] energy per atom = -16.464233718533038 =============================================== ==== 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 16:39:42 -145.232596 59.450011 BFGS: 1 16:39:42 -173.706575 34.725371 BFGS: 2 16:39:42 -186.206449 33.675159 BFGS: 3 16:39:43 -192.290924 31.139286 BFGS: 4 16:39:43 -197.916163 29.006572 BFGS: 5 16:39:43 -203.664261 27.244496 BFGS: 6 16:39:43 -209.009268 25.483346 BFGS: 7 16:39:43 -213.985924 23.947148 BFGS: 8 16:39:44 -218.763223 22.470322 BFGS: 9 16:39:44 -223.404572 21.060649 BFGS: 10 16:39:44 -227.881484 19.707915 BFGS: 11 16:39:44 -232.150496 18.422240 BFGS: 12 16:39:44 -236.151970 17.220387 BFGS: 13 16:39:44 -239.851666 16.116821 BFGS: 14 16:39:45 -243.240241 15.108179 BFGS: 15 16:39:45 -246.343384 14.192612 BFGS: 16 16:39:45 -249.204725 13.356463 BFGS: 17 16:39:45 -251.881009 12.574944 BFGS: 18 16:39:45 -254.436203 11.851020 BFGS: 19 16:39:45 -256.931639 11.161270 BFGS: 20 16:39:45 -259.385199 10.513674 BFGS: 21 16:39:45 -261.802186 9.907607 BFGS: 22 16:39:45 -264.265696 9.316753 BFGS: 23 16:39:45 -266.957017 8.719349 BFGS: 24 16:39:45 -270.180208 9.021026 BFGS: 25 16:39:45 -274.244502 9.834081 BFGS: 26 16:39:45 -278.142611 7.434351 BFGS: 27 16:39:45 -280.179674 6.731819 BFGS: 28 16:39:45 -281.177087 6.646440 BFGS: 29 16:39:45 -281.975073 6.374111 BFGS: 30 16:39:45 -282.690459 6.142884 BFGS: 31 16:39:45 -283.323303 5.875729 BFGS: 32 16:39:45 -283.940265 5.655967 BFGS: 33 16:39:45 -284.553076 5.437939 BFGS: 34 16:39:46 -285.143939 5.222346 BFGS: 35 16:39:46 -285.732028 5.016833 BFGS: 36 16:39:46 -286.326889 4.814604 BFGS: 37 16:39:46 -286.938396 4.617571 BFGS: 38 16:39:46 -287.575549 5.122863 BFGS: 39 16:39:46 -288.250184 5.840889 BFGS: 40 16:39:46 -288.976316 6.682298 BFGS: 41 16:39:46 -289.771437 7.666973 BFGS: 42 16:39:46 -290.656552 8.815195 BFGS: 43 16:39:46 -291.656890 10.143368 BFGS: 44 16:39:46 -292.800680 11.655163 BFGS: 45 16:39:46 -294.116725 13.332702 BFGS: 46 16:39:46 -295.629659 15.104150 BFGS: 47 16:39:46 -297.345079 16.827291 BFGS: 48 16:39:46 -299.231591 18.235992 BFGS: 49 16:39:46 -301.188798 18.911380 BFGS: 50 16:39:46 -303.115497 18.019345 BFGS: 51 16:39:47 -304.466671 15.604809 BFGS: 52 16:39:47 -305.343835 13.294642 BFGS: 53 16:39:47 -306.015355 11.272715 BFGS: 54 16:39:47 -306.606546 10.728265 BFGS: 55 16:39:47 -307.179066 10.503258 BFGS: 56 16:39:47 -307.739173 10.208437 BFGS: 57 16:39:47 -308.300022 9.780411 BFGS: 58 16:39:47 -308.853708 9.297062 BFGS: 59 16:39:47 -309.404187 8.708879 BFGS: 60 16:39:47 -309.942323 8.098263 BFGS: 61 16:39:47 -310.471373 7.445265 BFGS: 62 16:39:47 -310.985792 6.818355 BFGS: 63 16:39:48 -311.491479 6.181929 BFGS: 64 16:39:48 -311.987759 5.573981 BFGS: 65 16:39:48 -312.479262 4.967596 BFGS: 66 16:39:48 -312.967677 4.384187 BFGS: 67 16:39:48 -313.457485 3.814978 BFGS: 68 16:39:49 -313.940655 3.282466 BFGS: 69 16:39:49 -314.393019 3.227875 BFGS: 70 16:39:49 -314.822101 3.172786 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-406.698700 10.644476 BFGS: 394 16:40:24 -407.155649 10.669135 BFGS: 395 16:40:24 -407.610129 10.693813 BFGS: 396 16:40:24 -408.061134 10.716690 BFGS: 397 16:40:24 -408.509585 10.738817 BFGS: 398 16:40:24 -408.955075 10.760171 BFGS: 399 16:40:24 -409.397839 10.780261 BFGS: 400 16:40:24 -409.837402 10.799880 BFGS: 401 16:40:25 -410.274978 10.818960 BFGS: 402 16:40:25 -410.710687 10.841774 BFGS: 403 16:40:25 -411.144310 10.859538 BFGS: 404 16:40:25 -411.575908 10.876463 BFGS: 405 16:40:25 -412.005414 10.892563 BFGS: 406 16:40:25 -412.432622 10.907841 BFGS: 407 16:40:25 -412.857545 10.922213 BFGS: 408 16:40:25 -413.280233 10.940295 BFGS: 409 16:40:25 -413.699552 10.952961 BFGS: 410 16:40:26 -414.117204 10.964463 BFGS: 411 16:40:26 -414.533002 10.975074 BFGS: 412 16:40:26 -414.946810 10.984606 BFGS: 413 16:40:26 -415.358545 10.993133 BFGS: 414 16:40:26 -415.768320 11.000496 BFGS: 415 16:40:26 -416.175986 11.006832 BFGS: 416 16:40:26 -416.581893 11.011847 BFGS: 417 16:40:26 -416.985634 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442 16:40:28 -426.674665 11.072217 BFGS: 443 16:40:28 -427.056469 11.061091 BFGS: 444 16:40:28 -427.440457 11.066695 BFGS: 445 16:40:28 -427.823133 11.053063 BFGS: 446 16:40:29 -428.208210 11.056653 BFGS: 447 16:40:29 -428.593782 11.040391 BFGS: 448 16:40:29 -428.976901 11.046403 BFGS: 449 16:40:29 -429.363095 11.029829 BFGS: 450 16:40:29 -429.751185 11.028901 BFGS: 451 16:40:29 -430.139045 11.014032 BFGS: 452 16:40:29 -430.527626 11.011039 BFGS: 453 16:40:29 -430.919309 10.995473 BFGS: 454 16:40:29 -431.311747 10.989654 BFGS: 455 16:40:29 -431.706188 10.972882 BFGS: 456 16:40:29 -432.102356 10.964145 BFGS: 457 16:40:29 -432.501187 10.944821 BFGS: 458 16:40:29 -432.902590 10.931716 BFGS: 459 16:40:29 -433.304594 10.911216 BFGS: 460 16:40:29 -433.710722 10.894110 BFGS: 461 16:40:29 -434.117947 10.868181 BFGS: 462 16:40:29 -434.528862 10.847959 BFGS: 463 16:40:29 -434.940565 10.813143 BFGS: 464 16:40:29 -435.354707 10.792736 BFGS: 465 16:40:30 -435.770096 10.755347 BFGS: 466 16:40:30 -436.189876 10.729203 BFGS: 467 16:40:30 -436.610020 10.684432 BFGS: 468 16:40:30 -437.033557 10.651996 BFGS: 469 16:40:30 -437.457678 10.600507 BFGS: 470 16:40:30 -437.886137 10.559174 BFGS: 471 16:40:30 -438.315095 10.500363 BFGS: 472 16:40:30 -438.748172 10.448598 BFGS: 473 16:40:30 -439.182045 10.381318 BFGS: 474 16:40:30 -439.619952 10.317806 BFGS: 475 16:40:30 -440.059010 10.240219 BFGS: 476 16:40:31 -440.502219 10.163476 BFGS: 477 16:40:31 -440.947065 10.070561 BFGS: 478 16:40:31 -441.393543 9.980786 BFGS: 479 16:40:31 -441.843776 9.877411 BFGS: 480 16:40:31 -442.299617 9.768682 BFGS: 481 16:40:31 -442.758226 9.646894 BFGS: 482 16:40:31 -443.223269 9.518006 BFGS: 483 16:40:31 -443.690665 9.375763 BFGS: 484 16:40:31 -444.166775 9.222723 BFGS: 485 16:40:32 -444.647083 9.057739 BFGS: 486 16:40:32 -445.139359 8.875339 BFGS: 487 16:40:32 -445.636942 8.684685 BFGS: 488 16:40:33 -446.150428 8.814758 BFGS: 489 16:40:33 -446.670612 9.079838 BFGS: 490 16:40:33 -447.221592 9.331685 BFGS: 491 16:40:34 -447.772081 9.620804 BFGS: 492 16:40:34 -448.376940 9.892630 BFGS: 493 16:40:34 -448.877559 10.142367 BFGS: 494 16:40:35 -449.430184 10.373859 BFGS: 495 16:40:35 -449.914909 10.614630 BFGS: 496 16:40:35 -450.424655 10.811848 BFGS: 497 16:40:36 -450.918967 11.043991 BFGS: 498 16:40:36 -451.413712 11.234934 BFGS: 499 16:40:36 -451.925741 11.460043 BFGS: 500 16:40:36 -452.423806 11.653758 BFGS: 501 16:40:37 -452.942394 11.863550 BFGS: 502 16:40:37 -453.481756 12.074717 BFGS: 503 16:40:37 -454.064425 12.316528 BFGS: 504 16:40:38 -454.693764 12.570342 BFGS: 505 16:40:38 -455.386137 12.860404 BFGS: 506 16:40:38 -456.142401 13.130090 BFGS: 507 16:40:39 -456.980132 13.403901 BFGS: 508 16:40:39 -457.883610 13.661866 BFGS: 509 16:40:39 -458.879100 13.909375 BFGS: 510 16:40:40 -459.948184 14.134235 BFGS: 511 16:40:40 -461.109510 14.339799 BFGS: 512 16:40:40 -462.344707 14.519620 BFGS: 513 16:40:41 -463.661241 14.677159 BFGS: 514 16:40:41 -465.036324 14.811125 BFGS: 515 16:40:41 -466.473976 14.926801 BFGS: 516 16:40:41 -467.936184 15.028497 BFGS: 517 16:40:41 -469.441487 15.117208 BFGS: 518 16:40:42 -470.948621 15.197635 BFGS: 519 16:40:42 -472.493434 15.278557 BFGS: 520 16:40:42 -474.037466 15.356144 BFGS: 521 16:40:42 -475.675202 15.424259 BFGS: 522 16:40:43 -477.226914 15.478309 BFGS: 523 16:40:43 -478.802087 15.480872 BFGS: 524 16:40:43 -480.650697 15.549185 BFGS: 525 16:40:43 -482.500960 15.604829 BFGS: 526 16:40:43 -484.186205 15.651044 BFGS: 527 16:40:44 -485.630626 15.679466 BFGS: 528 16:40:44 -486.835619 15.685468 BFGS: 529 16:40:44 -487.864208 15.657947 BFGS: 530 16:40:44 -488.795743 15.590317 BFGS: 531 16:40:45 -489.690789 15.451046 BFGS: 532 16:40:45 -490.595026 15.229915 BFGS: 533 16:40:45 -491.549567 14.884095 BFGS: 534 16:40:46 -492.475254 14.441684 BFGS: 535 16:40:46 -493.451625 13.855412 BFGS: 536 16:40:46 -494.293511 13.267970 BFGS: 537 16:40:46 -495.197774 12.549389 BFGS: 538 16:40:46 -496.023815 11.832040 BFGS: 539 16:40:47 -496.849372 11.083035 BFGS: 540 16:40:47 -497.632827 10.341003 BFGS: 541 16:40:47 -498.392969 9.623161 BFGS: 542 16:40:47 -499.114870 8.930479 BFGS: 543 16:40:48 -499.808509 8.289874 BFGS: 544 16:40:48 -500.465117 7.683948 BFGS: 545 16:40:48 -501.093651 7.364487 BFGS: 546 16:40:48 -501.687584 7.264621 BFGS: 547 16:40:49 -502.256899 7.153665 BFGS: 548 16:40:49 -502.793743 7.007066 BFGS: 549 16:40:49 -503.310819 6.850978 BFGS: 550 16:40:49 -503.798220 6.664050 BFGS: 551 16:40:50 -504.267741 6.478744 BFGS: 552 16:40:50 -504.708037 6.257803 BFGS: 553 16:40:50 -505.133637 6.031718 BFGS: 554 16:40:50 -505.533200 5.785338 BFGS: 555 16:40:50 -505.917416 5.534983 BFGS: 556 16:40:50 -506.276447 5.266809 BFGS: 557 16:40:50 -506.620230 4.999199 BFGS: 558 16:40:50 -506.938671 4.775739 BFGS: 559 16:40:50 -507.242164 4.476591 BFGS: 560 16:40:50 -507.519087 4.267472 BFGS: 561 16:40:50 -507.779757 3.898464 BFGS: 562 16:40:50 -508.011646 3.633273 BFGS: 563 16:40:50 -508.224056 3.194168 BFGS: 564 16:40:50 -508.403997 2.860827 BFGS: 565 16:40:50 -508.559268 2.529674 BFGS: 566 16:40:50 -508.673453 2.164458 BFGS: 567 16:40:50 -508.748864 1.865976 BFGS: 568 16:40:50 -508.766101 2.053388 BFGS: 569 16:40:50 -508.779325 2.020255 BFGS: 570 16:40:50 -508.796377 1.919169 BFGS: 571 16:40:50 -508.804017 1.767050 BFGS: 572 16:40:50 -508.805855 1.704632 BFGS: 573 16:40:50 -508.806872 1.675372 BFGS: 574 16:40:50 -508.807304 1.707547 BFGS: 575 16:40:50 -508.807824 1.757781 BFGS: 576 16:40:51 -508.807998 1.766130 BFGS: 577 16:40:51 -508.808134 1.762659 BFGS: 578 16:40:51 -508.808197 1.755731 BFGS: 579 16:40:51 -508.808257 1.747278 BFGS: 580 16:40:51 -508.808285 1.745617 BFGS: 581 16:40:51 -508.808305 1.747450 BFGS: 582 16:40:51 -508.808312 1.749821 BFGS: 583 16:40:51 -508.808315 1.753202 BFGS: 584 16:40:51 -508.808315 1.753486 BFGS: 585 16:40:51 -508.808317 1.755783 BFGS: 586 16:40:51 -508.808321 1.758437 BFGS: 587 16:40:51 -508.808329 1.762323 BFGS: 588 16:40:51 -508.808351 1.768824 BFGS: 589 16:40:51 -508.808407 1.779119 BFGS: 590 16:40:51 -508.808556 1.795747 BFGS: 591 16:40:51 -508.808944 1.822220 BFGS: 592 16:40:51 -508.809960 1.864115 BFGS: 593 16:40:51 -508.812611 1.929114 BFGS: 594 16:40:51 -508.819486 2.026307 BFGS: 595 16:40:51 -508.837004 2.159834 BFGS: 596 16:40:51 -508.879650 2.305877 BFGS: 597 16:40:52 -508.956382 2.347578 BFGS: 598 16:40:52 -509.033374 2.244482 BFGS: 599 16:40:52 -509.112233 2.050703 BFGS: 600 16:40:52 -509.186746 1.802217 BFGS: 601 16:40:52 -509.250770 1.511703 BFGS: 602 16:40:52 -509.300560 1.193383 BFGS: 603 16:40:52 -509.332198 0.853200 BFGS: 604 16:40:52 -509.342619 0.861590 BFGS: 605 16:40:52 -509.342979 0.863984 BFGS: 606 16:40:52 -509.343847 0.865100 BFGS: 607 16:40:53 -509.344066 0.863025 BFGS: 608 16:40:53 -509.345641 0.845351 BFGS: 609 16:40:53 -509.348498 0.811488 BFGS: 610 16:40:53 -509.356251 0.716279 BFGS: 611 16:40:53 -509.371166 0.525797 BFGS: 612 16:40:53 -509.392781 0.374327 BFGS: 613 16:40:53 -509.408386 0.208000 BFGS: 614 16:40:53 -509.413107 0.048820 BFGS: 615 16:40:53 -509.413573 0.012382 BFGS: 616 16:40:53 -509.413588 0.001040 BFGS: 617 16:40:53 -509.413588 0.000362 BFGS: 618 16:40:53 -509.413588 0.000076 BFGS: 619 16:40:53 -509.413588 0.000011 BFGS: 620 16:40:53 -509.413588 0.000002 BFGS: 621 16:40:53 -509.413588 0.000000 BFGS: 622 16:40:53 -509.413588 0.000000 BFGS: 623 16:40:53 -509.413588 0.000000 Minimization converged after 623 steps. Maximum force component: 2.8327209787985573e-09 eV/Angstrom Maximum stress component: 7.503456376191794e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.31199670e-32 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] [0.00000000e+00 9.30639793e-01 4.69133957e-01] [3.46444912e-33 6.93602065e-02 9.69133957e-01] [0.00000000e+00 9.30639793e-01 3.08660430e-02] [8.58770001e-34 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] [0.00000000e+00 1.65110125e-01 6.63582788e-01] [0.00000000e+00 8.34889875e-01 1.63582788e-01] [0.00000000e+00 1.65110125e-01 8.36417212e-01] [2.90813333e-35 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] [1.29805429e-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] [6.01743874e-36 3.50987406e-01 4.46013659e-01] [1.69455317e-35 6.49012594e-01 9.46013659e-01] [5.56012074e-36 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([[4.072976900775248, 1.6153028355042376e-35, 0.0], [-1.1207034878913661e-36, 9.054783079830562, 0.0], [0.0, 0.0, 7.604653154928909]]) forces = [[ 1.87378709e-46 -1.51393619e-09 0.00000000e+00] [-1.87378709e-46 1.51393619e-09 0.00000000e+00] [ 1.87378709e-46 -1.51393619e-09 0.00000000e+00] [-1.87378709e-46 1.51393619e-09 0.00000000e+00] [ 2.44784904e-46 -1.97775257e-09 -1.22563934e-09] [-2.44784904e-46 1.97775257e-09 -1.22563934e-09] [ 2.44784904e-46 -1.97775257e-09 1.22563934e-09] [-2.44784904e-46 1.97775257e-09 1.22563934e-09] [ 2.44784904e-46 -1.97775257e-09 -1.22563934e-09] [-2.44784904e-46 1.97775257e-09 -1.22563934e-09] [ 2.44784904e-46 -1.97775257e-09 1.22563934e-09] [-2.44784904e-46 1.97775257e-09 1.22563934e-09] [-4.01626531e-31 -3.16374712e-10 -2.83272098e-09] [ 4.01626531e-31 3.16374712e-10 -2.83272098e-09] [-4.01626531e-31 -3.16374712e-10 2.83272098e-09] [ 8.03253061e-31 3.16374712e-10 2.83272098e-09] [ 3.91574530e-47 -3.16374712e-10 -2.83272098e-09] [-3.91574530e-47 3.16374712e-10 -2.83272098e-09] [-8.03253061e-31 -3.16374712e-10 2.83272098e-09] [ 8.03253061e-31 3.16374712e-10 2.83272098e-09] [-2.00813265e-31 9.23169883e-10 -1.19980271e-29] [ 2.00813265e-31 -9.23169883e-10 0.00000000e+00] [-2.00813265e-31 9.23169883e-10 -1.19980271e-29] [ 2.00813265e-31 -9.23169883e-10 0.00000000e+00] [ 1.60650612e-30 1.84893097e-11 6.68199629e-10] [-1.60650612e-30 -1.84893097e-11 6.68199629e-10] [-2.28840754e-48 1.84893097e-11 -6.68199629e-10] [ 2.28840754e-48 -1.84893097e-11 -6.68199629e-10] [ 1.60650612e-30 1.84893097e-11 6.68199629e-10] [-1.60650612e-30 -1.84893097e-11 6.68199629e-10] [-2.28840754e-48 1.84893097e-11 -6.68199629e-10] [ 2.28840754e-48 -1.84893097e-11 -6.68199629e-10]] stress = [-1.36856171e-11 -7.19683599e-11 -7.50345638e-11 0.00000000e+00 0.00000000e+00 4.23298363e-47] energy per atom = -15.919174631627232 =============================================== 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