element(s): ['O', 'Ti'] AFLOW prototype label: A5B3_mC32_12_5i_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['10.1217', '0.38359169', '1.4395902', '135', '0.038526907', '0.2643734', '0.82665039', '0.87914359', '0.56785249', '0.61169687', '0.61008107', '0.92442243', '0.25161229', '0.56166863', '0.43908321', '0.24570297', '0.92189657', '0.059019754', '0.30035526', '0.4359548'] Parameter values for parameter set 1: ['9.9021', '0.39211884', '0.97456095', '88.3345', '0.32222634', '0.060025239', '0.76336538', '0.24441305', '0.41094947', '0.34438608', '0.04711145', '0.15702864', '0.13497448', '0.44172838', '0.87400951', '0.043482899', '0.22236297', '0.26547103', '0.94622108', '0.36770786'] Parameter values for parameter set 2: ['10.2754', '0.38200946', '0.93255737', '89.2028', '0.23420874', '0.75166158', '0.044270641', '0.15390744', '0.11933653', '0.43332924', '0.31653263', '0.063396171', '0.40416166', '0.34867564', '0.77667883', '0.73651085', '0.13607711', '0.95252503', '0.062119092', '0.63318453'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.03852691 0. 0.2643734 ] [0.82665039 0. 0.87914359] [0.56785249 0. 0.61169687] [0.61008107 0. 0.92442243] [0.25161229 0. 0.56166863] [0.43908321 0. 0.24570297] [0.92189657 0. 0.05901975] [0.30035526 0. 0.4359548 ]] spacegroup = 12 cell = [[10.1217, 0, 0], [0, 3.8826, 0], [-10.303323619347, 0, 10.303323619347]] ========================================= Step Time Energy fmax BFGS: 0 11:04:35 -138.637270 78.370178 BFGS: 1 11:04:35 -175.723825 32.436402 BFGS: 2 11:04:35 -190.835208 29.077446 BFGS: 3 11:04:35 -196.729490 27.467273 BFGS: 4 11:04:35 -201.414326 25.500387 BFGS: 5 11:04:35 -205.650558 23.895257 BFGS: 6 11:04:35 -209.865070 22.855828 BFGS: 7 11:04:35 -213.938519 21.761577 BFGS: 8 11:04:35 -217.807258 20.546562 BFGS: 9 11:04:35 -221.704444 19.501588 BFGS: 10 11:04:35 -225.665520 18.338591 BFGS: 11 11:04:36 -229.694884 17.277478 BFGS: 12 11:04:36 -233.707393 16.116476 BFGS: 13 11:04:36 -237.737002 14.996010 BFGS: 14 11:04:36 -241.675614 13.880370 BFGS: 15 11:04:36 -245.434118 12.797721 BFGS: 16 11:04:36 -248.931104 11.781036 BFGS: 17 11:04:36 -252.095283 10.835226 BFGS: 18 11:04:36 -254.935293 9.988001 BFGS: 19 11:04:36 -257.459040 9.217158 BFGS: 20 11:04:36 -259.746009 8.539435 BFGS: 21 11:04:36 -261.840967 7.913438 BFGS: 22 11:04:36 -263.841128 7.352319 BFGS: 23 11:04:36 -265.811001 6.814199 BFGS: 24 11:04:36 -267.834323 6.902342 BFGS: 25 11:04:36 -270.094477 7.338796 BFGS: 26 11:04:36 -272.937143 8.210891 BFGS: 27 11:04:36 -276.276406 9.224899 BFGS: 28 11:04:36 -279.891845 8.916030 BFGS: 29 11:04:36 -282.623054 4.902735 BFGS: 30 11:04:36 -283.652206 4.337071 BFGS: 31 11:04:36 -284.409794 4.158731 BFGS: 32 11:04:36 -285.027342 3.807843 BFGS: 33 11:04:36 -285.614479 3.428477 BFGS: 34 11:04:36 -286.181052 3.355162 BFGS: 35 11:04:36 -286.748034 3.424163 BFGS: 36 11:04:36 -287.322493 3.556533 BFGS: 37 11:04:36 -287.913225 3.715933 BFGS: 38 11:04:36 -288.519624 3.927698 BFGS: 39 11:04:37 -289.265816 4.284924 BFGS: 40 11:04:37 -290.344181 4.846245 BFGS: 41 11:04:37 -291.787443 5.653405 BFGS: 42 11:04:37 -293.783448 7.590346 BFGS: 43 11:04:37 -296.430029 9.782070 BFGS: 44 11:04:37 -299.679015 11.319890 BFGS: 45 11:04:37 -302.884537 9.708533 BFGS: 46 11:04:37 -304.596266 5.160758 BFGS: 47 11:04:38 -305.861594 6.780665 BFGS: 48 11:04:38 -307.160389 8.628779 BFGS: 49 11:04:38 -308.822959 10.989184 BFGS: 50 11:04:38 -310.909005 13.215079 BFGS: 51 11:04:38 -312.982539 14.626313 BFGS: 52 11:04:38 -314.526333 13.763187 BFGS: 53 11:04:38 -315.174161 10.667266 BFGS: 54 11:04:38 -315.720686 9.545479 BFGS: 55 11:04:39 -316.205860 8.690728 BFGS: 56 11:04:39 -316.644548 8.257325 BFGS: 57 11:04:39 -317.063130 7.689721 BFGS: 58 11:04:39 -317.455802 7.381066 BFGS: 59 11:04:39 -317.843753 6.936948 BFGS: 60 11:04:40 -318.222329 6.628769 BFGS: 61 11:04:40 -318.603041 6.258583 BFGS: 62 11:04:40 -318.983943 5.938798 BFGS: 63 11:04:40 -319.369744 5.610609 BFGS: 64 11:04:41 -319.748242 5.314306 BFGS: 65 11:04:41 -320.110157 5.039850 BFGS: 66 11:04:41 -320.459876 4.788187 BFGS: 67 11:04:41 -320.801032 4.562418 BFGS: 68 11:04:41 -321.136330 4.353516 BFGS: 69 11:04:42 -321.467604 4.162388 BFGS: 70 11:04:42 -321.796659 3.985306 BFGS: 71 11:04:42 -322.124709 3.822692 BFGS: 72 11:04:42 -322.452548 3.671602 BFGS: 73 11:04:42 -322.780884 3.571864 BFGS: 74 11:04:43 -323.109868 3.628387 BFGS: 75 11:04:43 -323.441372 3.684870 BFGS: 76 11:04:43 -323.777372 3.741704 BFGS: 77 11:04:43 -324.119243 3.801290 BFGS: 78 11:04:43 -324.467716 3.864160 BFGS: 79 11:04:43 -324.823689 3.927010 BFGS: 80 11:04:43 -325.187291 3.990880 BFGS: 81 11:04:44 -325.558840 4.058277 BFGS: 82 11:04:44 -325.938583 4.128925 BFGS: 83 11:04:44 -326.327008 4.199698 BFGS: 84 11:04:44 -326.723331 4.269019 BFGS: 85 11:04:44 -327.126769 4.340635 BFGS: 86 11:04:44 -327.536811 4.411306 BFGS: 87 11:04:44 -327.953103 4.487262 BFGS: 88 11:04:44 -328.374715 4.557480 BFGS: 89 11:04:44 -328.801048 4.627964 BFGS: 90 11:04:45 -329.231342 4.697235 BFGS: 91 11:04:45 -329.664894 4.765899 BFGS: 92 11:04:45 -330.101105 4.834650 BFGS: 93 11:04:45 -330.539474 4.898571 BFGS: 94 11:04:45 -330.979485 4.964882 BFGS: 95 11:04:45 -331.419999 5.029848 BFGS: 96 11:04:45 -331.860414 5.091083 BFGS: 97 11:04:45 -332.300028 5.150733 BFGS: 98 11:04:45 -332.738301 5.207706 BFGS: 99 11:04:46 -333.174780 5.262424 BFGS: 100 11:04:46 -333.609067 5.317127 BFGS: 101 11:04:46 -334.040867 5.369353 BFGS: 102 11:04:46 -334.469944 5.416512 BFGS: 103 11:04:46 -334.896093 5.462964 BFGS: 104 11:04:46 -335.319144 5.507522 BFGS: 105 11:04:46 -335.739086 5.553712 BFGS: 106 11:04:46 -336.156247 5.596812 BFGS: 107 11:04:47 -336.570241 5.637736 BFGS: 108 11:04:47 -336.981324 5.676292 BFGS: 109 11:04:47 -337.389605 5.717216 BFGS: 110 11:04:47 -337.795390 5.753636 BFGS: 111 11:04:47 -338.198872 5.789448 BFGS: 112 11:04:47 -338.600338 5.825274 BFGS: 113 11:04:48 -339.000075 5.860987 BFGS: 114 11:04:48 -339.398415 5.897093 BFGS: 115 11:04:48 -339.795883 5.933282 BFGS: 116 11:04:48 -340.193280 5.973255 BFGS: 117 11:04:48 -340.590529 6.012031 BFGS: 118 11:04:48 -340.987924 6.052455 BFGS: 119 11:04:48 -341.386021 6.094429 BFGS: 120 11:04:49 -341.785491 6.140527 BFGS: 121 11:04:49 -342.187218 6.187137 BFGS: 122 11:04:49 -342.592048 6.237932 BFGS: 123 11:04:49 -343.000575 6.290782 BFGS: 124 11:04:49 -343.414061 6.348769 BFGS: 125 11:04:50 -343.833902 6.410943 BFGS: 126 11:04:50 -344.261864 6.481103 BFGS: 127 11:04:50 -344.700148 6.556134 BFGS: 128 11:04:50 -345.151118 6.638821 BFGS: 129 11:04:50 -345.618282 6.732339 BFGS: 130 11:04:50 -346.106048 6.836462 BFGS: 131 11:04:50 -346.620236 6.956852 BFGS: 132 11:04:51 -347.169511 7.091902 BFGS: 133 11:04:51 -347.764939 7.248243 BFGS: 134 11:04:51 -348.423825 7.428223 BFGS: 135 11:04:51 -349.172509 7.643582 BFGS: 136 11:04:51 -350.052894 7.889508 BFGS: 137 11:04:51 -351.125346 8.186093 BFGS: 138 11:04:51 -352.472902 8.528770 BFGS: 139 11:04:52 -354.201501 8.893067 BFGS: 140 11:04:52 -356.408978 9.206496 BFGS: 141 11:04:52 -358.913442 9.181818 BFGS: 142 11:04:52 -360.628812 8.791877 BFGS: 143 11:04:52 -361.889184 8.447596 BFGS: 144 11:04:52 -362.967435 8.118507 BFGS: 145 11:04:53 -363.790401 7.853182 BFGS: 146 11:04:53 -364.435890 7.668510 BFGS: 147 11:04:53 -364.997620 7.535584 BFGS: 148 11:04:53 -365.515117 7.423884 BFGS: 149 11:04:53 -366.004512 7.324302 BFGS: 150 11:04:53 -366.473770 7.228991 BFGS: 151 11:04:53 -366.927473 7.136378 BFGS: 152 11:04:53 -367.368810 7.047894 BFGS: 153 11:04:54 -367.799815 6.958254 BFGS: 154 11:04:54 -368.222032 6.867539 BFGS: 155 11:04:54 -368.636693 6.777620 BFGS: 156 11:04:54 -369.044814 6.686179 BFGS: 157 11:04:54 -369.447247 6.595774 BFGS: 158 11:04:54 -369.844868 6.506686 BFGS: 159 11:04:54 -370.238086 6.416391 BFGS: 160 11:04:54 -370.627267 6.323404 BFGS: 161 11:04:54 -371.013037 6.230293 BFGS: 162 11:04:54 -371.395670 6.133291 BFGS: 163 11:04:55 -371.775421 6.034736 BFGS: 164 11:04:55 -372.152793 5.939291 BFGS: 165 11:04:55 -372.528059 5.841843 BFGS: 166 11:04:55 -372.901596 5.740998 BFGS: 167 11:04:55 -373.273494 5.636201 BFGS: 168 11:04:55 -373.643958 5.531105 BFGS: 169 11:04:55 -374.013281 5.425030 BFGS: 170 11:04:55 -374.381698 5.316198 BFGS: 171 11:04:55 -374.749367 5.204922 BFGS: 172 11:04:55 -375.116454 5.092209 BFGS: 173 11:04:55 -375.483184 4.977618 BFGS: 174 11:04:56 -375.849752 4.861231 BFGS: 175 11:04:56 -376.216414 4.744222 BFGS: 176 11:04:56 -376.583495 4.628504 BFGS: 177 11:04:56 -376.951099 4.505159 BFGS: 178 11:04:56 -377.319309 4.378869 BFGS: 179 11:04:56 -377.688464 4.252768 BFGS: 180 11:04:56 -378.058659 4.124008 BFGS: 181 11:04:56 -378.429968 3.994110 BFGS: 182 11:04:56 -378.802438 3.855901 BFGS: 183 11:04:56 -379.176352 3.717377 BFGS: 184 11:04:57 -379.551924 3.573548 BFGS: 185 11:04:57 -379.929239 3.427335 BFGS: 186 11:04:57 -380.308430 3.276625 BFGS: 187 11:04:57 -380.689727 3.127172 BFGS: 188 11:04:57 -381.073279 2.972508 BFGS: 189 11:04:57 -381.459154 2.813495 BFGS: 190 11:04:57 -381.847539 2.874812 BFGS: 191 11:04:57 -382.238130 2.974642 BFGS: 192 11:04:58 -382.631178 3.080036 BFGS: 193 11:04:58 -383.026350 3.186781 BFGS: 194 11:04:58 -383.423405 3.294336 BFGS: 195 11:04:58 -383.823904 3.403047 BFGS: 196 11:04:58 -384.226843 3.512684 BFGS: 197 11:04:58 -384.632031 3.624101 BFGS: 198 11:04:58 -385.039356 3.735643 BFGS: 199 11:04:58 -385.448611 3.850138 BFGS: 200 11:04:59 -385.858637 3.963401 BFGS: 201 11:04:59 -386.269278 4.077484 BFGS: 202 11:04:59 -386.680477 4.193494 BFGS: 203 11:04:59 -387.092077 4.308958 BFGS: 204 11:04:59 -387.503927 4.424062 BFGS: 205 11:04:59 -387.916037 4.539908 BFGS: 206 11:04:59 -388.328360 4.655521 BFGS: 207 11:04:59 -388.740840 4.771113 BFGS: 208 11:04:59 -389.153371 4.886263 BFGS: 209 11:04:59 -389.565943 5.000932 BFGS: 210 11:04:59 -389.978560 5.115766 BFGS: 211 11:04:59 -390.391046 5.229593 BFGS: 212 11:05:00 -390.803564 5.344061 BFGS: 213 11:05:00 -391.215856 5.456034 BFGS: 214 11:05:00 -391.627952 5.569183 BFGS: 215 11:05:00 -392.039845 5.679352 BFGS: 216 11:05:00 -392.451490 5.789885 BFGS: 217 11:05:00 -392.863034 5.896153 BFGS: 218 11:05:00 -393.274349 6.006112 BFGS: 219 11:05:00 -393.685836 6.111920 BFGS: 220 11:05:01 -394.097184 6.216675 BFGS: 221 11:05:01 -394.508560 6.318985 BFGS: 222 11:05:01 -394.919815 6.420492 BFGS: 223 11:05:01 -395.331081 6.520157 BFGS: 224 11:05:01 -395.742517 6.617089 BFGS: 225 11:05:01 -396.154051 6.715044 BFGS: 226 11:05:02 -396.565588 6.811259 BFGS: 227 11:05:02 -396.977354 7.133995 BFGS: 228 11:05:02 -397.389359 7.472803 BFGS: 229 11:05:02 -397.801796 7.798631 BFGS: 230 11:05:02 -398.214863 8.135788 BFGS: 231 11:05:02 -398.628719 8.467886 BFGS: 232 11:05:02 -399.043358 8.806856 BFGS: 233 11:05:03 -399.458860 9.141198 BFGS: 234 11:05:03 -399.875526 9.478182 BFGS: 235 11:05:03 -400.293284 9.813108 BFGS: 236 11:05:03 -400.712036 10.152942 BFGS: 237 11:05:04 -401.131720 10.491456 BFGS: 238 11:05:04 -401.552320 10.832919 BFGS: 239 11:05:04 -401.973784 11.174764 BFGS: 240 11:05:04 -402.396154 11.516578 BFGS: 241 11:05:04 -402.819159 11.861753 BFGS: 242 11:05:04 -403.242715 12.205621 BFGS: 243 11:05:04 -403.666739 12.551664 BFGS: 244 11:05:04 -404.090993 12.898113 BFGS: 245 11:05:04 -404.515341 13.246441 BFGS: 246 11:05:05 -404.940123 13.594142 BFGS: 247 11:05:05 -405.364879 13.940206 BFGS: 248 11:05:05 -405.789437 14.292144 BFGS: 249 11:05:05 -406.213641 14.639570 BFGS: 250 11:05:05 -406.637289 14.994565 BFGS: 251 11:05:05 -407.060477 15.342621 BFGS: 252 11:05:05 -407.482655 15.696304 BFGS: 253 11:05:05 -407.903938 16.050112 BFGS: 254 11:05:05 -408.324054 16.398386 BFGS: 255 11:05:05 -408.743186 16.751865 BFGS: 256 11:05:05 -409.160842 17.089696 BFGS: 257 11:05:05 -409.577420 17.438425 BFGS: 258 11:05:05 -409.992319 17.766778 BFGS: 259 11:05:05 -410.406276 18.102223 BFGS: 260 11:05:05 -410.818197 18.412645 BFGS: 261 11:05:05 -411.229115 18.737100 BFGS: 262 11:05:05 -411.637623 19.022621 BFGS: 263 11:05:05 -412.044866 19.317631 BFGS: 264 11:05:05 -412.449189 19.576027 BFGS: 265 11:05:05 -412.851683 19.848550 BFGS: 266 11:05:05 -413.250411 20.072838 BFGS: 267 11:05:05 -413.646427 20.305268 BFGS: 268 11:05:06 -414.037838 20.494036 BFGS: 269 11:05:06 -414.425025 20.689552 BFGS: 270 11:05:06 -414.806501 20.846647 BFGS: 271 11:05:06 -415.182825 21.000414 BFGS: 272 11:05:06 -415.552354 21.189045 BFGS: 273 11:05:06 -415.916033 21.397617 BFGS: 274 11:05:06 -416.273057 21.530416 BFGS: 275 11:05:06 -416.624869 21.614153 BFGS: 276 11:05:06 -416.971550 21.628827 BFGS: 277 11:05:06 -417.314846 21.605797 BFGS: 278 11:05:06 -417.655640 21.601458 BFGS: 279 11:05:06 -417.996332 21.630912 BFGS: 280 11:05:06 -418.338323 21.641614 BFGS: 281 11:05:06 -418.684011 21.638779 BFGS: 282 11:05:06 -419.035443 21.611547 BFGS: 283 11:05:06 -419.395252 21.563743 BFGS: 284 11:05:06 -419.765544 21.480803 BFGS: 285 11:05:06 -420.147887 21.374664 BFGS: 286 11:05:06 -420.544495 21.240474 BFGS: 287 11:05:06 -420.957679 21.079601 BFGS: 288 11:05:06 -421.389575 20.875186 BFGS: 289 11:05:06 -421.841114 20.643334 BFGS: 290 11:05:07 -422.314176 20.367732 BFGS: 291 11:05:07 -422.808136 20.068954 BFGS: 292 11:05:07 -423.306045 19.735153 BFGS: 293 11:05:07 -423.810666 19.398187 BFGS: 294 11:05:07 -424.321024 19.036067 BFGS: 295 11:05:07 -424.839256 18.674990 BFGS: 296 11:05:07 -425.363608 18.300785 BFGS: 297 11:05:07 -425.894689 17.929911 BFGS: 298 11:05:07 -426.430897 17.556026 BFGS: 299 11:05:07 -426.973117 17.182827 BFGS: 300 11:05:07 -427.519630 16.817754 BFGS: 301 11:05:07 -428.070907 16.463866 BFGS: 302 11:05:07 -428.625655 16.113493 BFGS: 303 11:05:07 -429.184857 15.768092 BFGS: 304 11:05:07 -429.746900 15.430437 BFGS: 305 11:05:07 -430.313585 15.098083 BFGS: 306 11:05:07 -430.882336 14.770271 BFGS: 307 11:05:07 -431.455949 14.452896 BFGS: 308 11:05:07 -432.032108 14.131337 BFGS: 309 11:05:07 -432.613497 13.812138 BFGS: 310 11:05:07 -433.196048 13.497890 BFGS: 311 11:05:07 -433.784698 13.197506 BFGS: 312 11:05:07 -434.373538 12.884225 BFGS: 313 11:05:07 -434.968973 12.597734 BFGS: 314 11:05:08 -435.563623 12.280431 BFGS: 315 11:05:08 -436.164963 12.004074 BFGS: 316 11:05:08 -436.763519 11.695649 BFGS: 317 11:05:08 -437.369319 11.422210 BFGS: 318 11:05:08 -437.971888 11.120336 BFGS: 319 11:05:08 -438.580017 10.855722 BFGS: 320 11:05:08 -439.186378 10.568605 BFGS: 321 11:05:08 -439.796084 10.308578 BFGS: 322 11:05:08 -440.404900 10.097017 BFGS: 323 11:05:08 -441.015615 10.067604 BFGS: 324 11:05:08 -441.626973 10.063822 BFGS: 325 11:05:08 -442.238513 10.021984 BFGS: 326 11:05:08 -442.850761 10.010940 BFGS: 327 11:05:08 -443.463055 9.961205 BFGS: 328 11:05:08 -444.075552 9.936069 BFGS: 329 11:05:08 -444.687512 9.884836 BFGS: 330 11:05:08 -445.299147 9.847124 BFGS: 331 11:05:08 -445.910914 9.790296 BFGS: 332 11:05:08 -446.522627 9.738739 BFGS: 333 11:05:09 -447.131805 9.674486 BFGS: 334 11:05:09 -447.741151 9.614365 BFGS: 335 11:05:09 -448.349388 9.534997 BFGS: 336 11:05:09 -448.957194 9.456524 BFGS: 337 11:05:09 -449.562831 9.359654 BFGS: 338 11:05:09 -450.167737 9.261058 BFGS: 339 11:05:09 -450.768755 9.144009 BFGS: 340 11:05:09 -451.368582 9.189000 BFGS: 341 11:05:09 -451.964731 9.299253 BFGS: 342 11:05:09 -452.559358 9.392915 BFGS: 343 11:05:10 -453.148150 9.479782 BFGS: 344 11:05:10 -453.735258 9.550192 BFGS: 345 11:05:10 -454.316028 9.617886 BFGS: 346 11:05:10 -454.894665 9.666856 BFGS: 347 11:05:10 -455.467713 9.712846 BFGS: 348 11:05:10 -456.037956 9.738656 BFGS: 349 11:05:10 -456.602525 9.765679 BFGS: 350 11:05:10 -457.163939 9.771157 BFGS: 351 11:05:10 -457.719681 9.773466 BFGS: 352 11:05:11 -458.273094 9.751454 BFGS: 353 11:05:11 -458.821224 9.728819 BFGS: 354 11:05:11 -459.368019 9.680454 BFGS: 355 11:05:11 -459.909052 9.634052 BFGS: 356 11:05:11 -460.448164 9.561272 BFGS: 357 11:05:11 -460.980298 9.493143 BFGS: 358 11:05:11 -461.510739 9.398207 BFGS: 359 11:05:11 -462.032176 9.307932 BFGS: 360 11:05:11 -462.552236 9.190382 BFGS: 361 11:05:12 -463.063024 9.084253 BFGS: 362 11:05:12 -463.571254 8.947768 BFGS: 363 11:05:12 -464.069070 8.824316 BFGS: 364 11:05:12 -464.562368 8.672986 BFGS: 365 11:05:12 -465.043792 8.539575 BFGS: 366 11:05:12 -465.520541 8.377054 BFGS: 367 11:05:12 -465.984861 8.232070 BFGS: 368 11:05:12 -466.443192 8.060397 BFGS: 369 11:05:12 -466.888573 7.904658 BFGS: 370 11:05:13 -467.326453 7.726922 BFGS: 371 11:05:13 -467.750675 7.563742 BFGS: 372 11:05:13 -468.166109 7.383938 BFGS: 373 11:05:13 -468.567643 7.214860 BFGS: 374 11:05:13 -468.959605 7.032463 BFGS: 375 11:05:13 -469.337345 6.857288 BFGS: 376 11:05:13 -469.704500 6.674507 BFGS: 377 11:05:13 -470.056890 6.500432 BFGS: 378 11:05:13 -470.398399 6.316297 BFGS: 379 11:05:13 -470.725225 6.140222 BFGS: 380 11:05:13 -471.040627 5.955646 BFGS: 381 11:05:14 -471.341085 5.779854 BFGS: 382 11:05:14 -471.629794 5.595908 BFGS: 383 11:05:14 -471.903440 5.421779 BFGS: 384 11:05:14 -472.165188 5.239454 BFGS: 385 11:05:14 -472.411861 5.068153 BFGS: 386 11:05:14 -472.646639 4.888473 BFGS: 387 11:05:14 -472.866496 4.721128 BFGS: 388 11:05:14 -473.074344 4.545437 BFGS: 389 11:05:14 -473.267534 4.384545 BFGS: 390 11:05:14 -473.449380 4.464437 BFGS: 391 11:05:14 -473.617074 4.661918 BFGS: 392 11:05:14 -473.773924 4.844366 BFGS: 393 11:05:14 -473.917433 5.026165 BFGS: 394 11:05:14 -474.050939 5.190423 BFGS: 395 11:05:14 -474.171948 5.352087 BFGS: 396 11:05:14 -474.283952 5.496861 BFGS: 397 11:05:14 -474.385862 5.637994 BFGS: 398 11:05:14 -474.480353 5.764404 BFGS: 399 11:05:14 -474.567321 5.885026 BFGS: 400 11:05:14 -474.649116 5.981244 BFGS: 401 11:05:15 -474.726320 6.070618 BFGS: 402 11:05:15 -474.802082 6.143682 BFGS: 403 11:05:15 -474.877571 6.198727 BFGS: 404 11:05:15 -474.955217 6.239430 BFGS: 405 11:05:15 -475.036870 6.251620 BFGS: 406 11:05:15 -475.126227 6.238586 BFGS: 407 11:05:15 -475.223717 6.184459 BFGS: 408 11:05:15 -475.334207 6.080837 BFGS: 409 11:05:15 -475.456264 5.912261 BFGS: 410 11:05:15 -475.594262 5.644110 BFGS: 411 11:05:15 -475.735833 5.218879 BFGS: 412 11:05:15 -475.850246 4.744902 BFGS: 413 11:05:15 -475.930188 4.442796 BFGS: 414 11:05:15 -475.994454 4.268708 BFGS: 415 11:05:15 -476.054866 4.129799 BFGS: 416 11:05:15 -476.111864 3.994704 BFGS: 417 11:05:15 -476.166016 3.818603 BFGS: 418 11:05:15 -476.213078 3.667492 BFGS: 419 11:05:15 -476.271222 3.532716 BFGS: 420 11:05:16 -476.335891 3.455412 BFGS: 421 11:05:16 -476.387852 3.424963 BFGS: 422 11:05:16 -476.443315 3.442368 BFGS: 423 11:05:16 -476.511777 3.430038 BFGS: 424 11:05:16 -476.603012 3.460624 BFGS: 425 11:05:16 -476.729514 3.517081 BFGS: 426 11:05:16 -476.911042 3.614321 BFGS: 427 11:05:16 -477.103634 3.732771 BFGS: 428 11:05:16 -477.294476 3.869352 BFGS: 429 11:05:16 -477.472485 3.992878 BFGS: 430 11:05:16 -477.618104 4.091700 BFGS: 431 11:05:16 -477.680566 4.097457 BFGS: 432 11:05:16 -477.722962 4.035711 BFGS: 433 11:05:16 -477.762384 3.891697 BFGS: 434 11:05:16 -477.797408 3.708554 BFGS: 435 11:05:17 -477.838178 3.602167 BFGS: 436 11:05:17 -477.881527 3.499075 BFGS: 437 11:05:17 -477.921842 3.319306 BFGS: 438 11:05:17 -477.956038 3.153374 BFGS: 439 11:05:17 -477.987581 3.111091 BFGS: 440 11:05:17 -478.021390 3.123034 BFGS: 441 11:05:17 -478.057602 3.046259 BFGS: 442 11:05:17 -478.094280 3.220766 BFGS: 443 11:05:17 -478.135690 3.540215 BFGS: 444 11:05:17 -478.192146 3.992219 BFGS: 445 11:05:17 -478.249297 4.213324 BFGS: 446 11:05:17 -478.306080 4.322679 BFGS: 447 11:05:17 -478.365516 4.329948 BFGS: 448 11:05:18 -478.428123 4.275010 BFGS: 449 11:05:18 -478.493117 4.171066 BFGS: 450 11:05:18 -478.559482 4.022054 BFGS: 451 11:05:18 -478.625977 3.832635 BFGS: 452 11:05:18 -478.691876 3.611685 BFGS: 453 11:05:18 -478.756324 3.361305 BFGS: 454 11:05:18 -478.818456 3.088538 BFGS: 455 11:05:18 -478.877483 2.792686 BFGS: 456 11:05:18 -478.931984 2.489478 BFGS: 457 11:05:18 -478.982447 2.161744 BFGS: 458 11:05:18 -479.028194 1.830043 BFGS: 459 11:05:19 -479.068459 1.473515 BFGS: 460 11:05:19 -479.103730 1.117013 BFGS: 461 11:05:19 -479.133387 0.863899 BFGS: 462 11:05:19 -479.160271 0.944040 BFGS: 463 11:05:19 -479.187744 1.117993 BFGS: 464 11:05:19 -479.214207 1.112972 BFGS: 465 11:05:19 -479.238570 0.993802 BFGS: 466 11:05:19 -479.259710 0.814324 BFGS: 467 11:05:19 -479.276969 0.588433 BFGS: 468 11:05:19 -479.287654 0.511304 BFGS: 469 11:05:19 -479.290420 0.634925 BFGS: 470 11:05:20 -479.291864 0.647900 BFGS: 471 11:05:20 -479.293137 0.589754 BFGS: 472 11:05:20 -479.293644 0.515799 BFGS: 473 11:05:20 -479.294118 0.441530 BFGS: 474 11:05:20 -479.294805 0.357015 BFGS: 475 11:05:20 -479.295970 0.274765 BFGS: 476 11:05:20 -479.297401 0.303206 BFGS: 477 11:05:20 -479.298721 0.294410 BFGS: 478 11:05:20 -479.299881 0.318074 BFGS: 479 11:05:20 -479.301323 0.333458 BFGS: 480 11:05:20 -479.303415 0.384643 BFGS: 481 11:05:20 -479.305784 0.376994 BFGS: 482 11:05:21 -479.307430 0.301738 BFGS: 483 11:05:21 -479.308309 0.304043 BFGS: 484 11:05:21 -479.309161 0.321963 BFGS: 485 11:05:21 -479.310645 0.306843 BFGS: 486 11:05:21 -479.312755 0.441079 BFGS: 487 11:05:21 -479.315122 0.482981 BFGS: 488 11:05:21 -479.316633 0.377177 BFGS: 489 11:05:21 -479.317710 0.232921 BFGS: 490 11:05:21 -479.319136 0.231633 BFGS: 491 11:05:21 -479.321144 0.267726 BFGS: 492 11:05:21 -479.323964 0.285274 BFGS: 493 11:05:21 -479.326226 0.218550 BFGS: 494 11:05:21 -479.328082 0.083460 BFGS: 495 11:05:21 -479.328519 0.030492 BFGS: 496 11:05:21 -479.328627 0.024671 BFGS: 497 11:05:22 -479.328636 0.005758 BFGS: 498 11:05:22 -479.328636 0.001034 BFGS: 499 11:05:22 -479.328636 0.000203 BFGS: 500 11:05:22 -479.328636 0.000049 BFGS: 501 11:05:22 -479.328636 0.000018 BFGS: 502 11:05:22 -479.328636 0.000004 BFGS: 503 11:05:22 -479.328636 0.000001 BFGS: 504 11:05:22 -479.328636 0.000000 BFGS: 505 11:05:22 -479.328636 0.000000 BFGS: 506 11:05:22 -479.328636 0.000000 BFGS: 507 11:05:22 -479.328636 0.000000 BFGS: 508 11:05:22 -479.328636 0.000000 BFGS: 509 11:05:22 -479.328636 0.000000 Minimization converged after 509 steps. Maximum force component: 3.881058093651119e-09 eV/Angstrom Maximum stress component: 9.75165066357999e-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 = [[3.18743314e-01 1.50952877e-33 1.99217579e-01] [6.81256686e-01 6.03811509e-33 8.00782421e-01] [8.18743314e-01 5.00000000e-01 1.99217579e-01] [1.81256686e-01 5.00000000e-01 8.00782421e-01] [6.65827276e-01 1.81143453e-32 8.97932984e-01] [3.34172724e-01 7.54764386e-33 1.02067016e-01] [1.65827276e-01 5.00000000e-01 8.97932984e-01] [8.34172724e-01 5.00000000e-01 1.02067016e-01] [5.60738064e-01 4.83049207e-32 6.88759547e-01] [4.39261936e-01 1.50952877e-32 3.11240453e-01] [6.07380642e-02 5.00000000e-01 6.88759547e-01] [9.39261936e-01 5.00000000e-01 3.11240453e-01] [5.07598788e-01 0.00000000e+00 9.50564247e-01] [4.92401212e-01 0.00000000e+00 4.94357529e-02] [7.59878774e-03 5.00000000e-01 9.50564247e-01] [9.92401212e-01 5.00000000e-01 4.94357529e-02] [9.79772415e-02 3.62286905e-32 5.50670107e-01] [9.02022759e-01 1.81143453e-32 4.49329893e-01] [5.97977241e-01 5.00000000e-01 5.50670107e-01] [4.02022759e-01 5.00000000e-01 4.49329893e-01] [7.25986608e-01 0.00000000e+00 2.48966912e-01] [2.74013392e-01 0.00000000e+00 7.51033088e-01] [2.25986608e-01 5.00000000e-01 2.48966912e-01] [7.74013392e-01 5.00000000e-01 7.51033088e-01] [9.12403191e-01 2.26429316e-33 8.38147985e-02] [8.75968088e-02 0.00000000e+00 9.16185202e-01] [4.12403191e-01 5.00000000e-01 8.38147985e-02] [5.87596809e-01 5.00000000e-01 9.16185202e-01] [2.38557851e-01 1.20762302e-32 4.16555014e-01] [7.61442149e-01 1.81143453e-32 5.83444986e-01] [7.38557851e-01 5.00000000e-01 4.16555014e-01] [2.61442149e-01 5.00000000e-01 5.83444986e-01]] cellpar = Cell([[5.874864433092075, 1.0713957060961582e-17, -0.18925090472439438], [3.2052662520544936e-18, 4.082715041839918, 8.398829885278786e-17], [-5.428152656541898, 1.6894421212434032e-16, 11.950272148268994]]) forces = [[-1.78482268e-09 1.46209969e-26 1.23448491e-09] [ 1.78482268e-09 -1.46209969e-26 -1.23448491e-09] [-1.78482268e-09 1.46209969e-26 1.23448491e-09] [ 1.78482268e-09 -1.46209969e-26 -1.23448491e-09] [-2.64174785e-09 4.52895738e-26 3.38426547e-09] [ 2.64174785e-09 -4.52895738e-26 -3.38426547e-09] [-2.64174785e-09 4.52895738e-26 3.38426547e-09] [ 2.64174785e-09 -4.52895738e-26 -3.38426547e-09] [ 2.40116672e-09 -3.81538173e-26 -2.87779516e-09] [-2.40116672e-09 3.81538173e-26 2.87779516e-09] [ 2.40116672e-09 -3.81538173e-26 -2.87779516e-09] [-2.40116672e-09 3.81538173e-26 2.87779516e-09] [ 2.58057559e-09 -3.19032871e-26 -2.49356989e-09] [-2.58057559e-09 3.19032871e-26 2.49356989e-09] [ 2.58057559e-09 -3.19032871e-26 -2.49356989e-09] [-2.58057559e-09 3.19032871e-26 2.49356989e-09] [-7.45373692e-10 -7.29772917e-27 -3.66984529e-10] [ 7.45373692e-10 7.29772917e-27 3.66984529e-10] [-7.45373692e-10 -7.29772917e-27 -3.66984529e-10] [ 7.45373692e-10 7.29772917e-27 3.66984529e-10] [ 2.95112963e-10 -4.55185431e-26 -3.04197384e-09] [-2.95112963e-10 4.55185431e-26 3.04197384e-09] [ 2.95112963e-10 -4.55185431e-26 -3.04197384e-09] [-2.95112963e-10 4.55185431e-26 3.04197384e-09] [-2.10595960e-09 2.76343255e-26 2.14021403e-09] [ 2.10595960e-09 -2.76343255e-26 -2.14021403e-09] [-2.10595960e-09 2.76343255e-26 2.14021403e-09] [ 2.10595960e-09 -2.76343255e-26 -2.14021403e-09] [ 3.65798707e-09 -5.04842871e-26 -3.88105809e-09] [-3.65798707e-09 5.04842871e-26 3.88105809e-09] [ 3.65798707e-09 -5.04842871e-26 -3.88105809e-09] [-3.65798707e-09 5.04842871e-26 3.88105809e-09]] stress = [-5.20109251e-11 -2.94348121e-11 -9.75165066e-11 -5.72249151e-29 1.08045798e-11 3.77247616e-29] energy per atom = -14.97901989044373 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.67777366 0. 0.93997476] [0.23663462 0. 0.75558695] [0.58905053 0. 0.65561392] [0.95288855 0. 0.84297136] [0.86502552 0. 0.55827162] [0.12599049 0. 0.9565171 ] [0.77763703 0. 0.73452897] [0.05377892 0. 0.63229214]] spacegroup = 12 cell = [[9.9021, 0, 0], [0, 3.8828, 0], [0.28047693682812, 0, 9.6461231968033]] ========================================= Step Time Energy fmax BFGS: 0 11:05:25 -129.501917 76.927506 BFGS: 1 11:05:25 -156.891505 44.452602 BFGS: 2 11:05:25 -168.846648 43.822839 BFGS: 3 11:05:25 -174.336657 41.891686 BFGS: 4 11:05:25 -179.020616 40.144807 BFGS: 5 11:05:26 -183.535041 38.582570 BFGS: 6 11:05:26 -188.063512 36.898918 BFGS: 7 11:05:26 -192.664844 35.573588 BFGS: 8 11:05:26 -197.049458 34.065016 BFGS: 9 11:05:26 -201.381570 32.428868 BFGS: 10 11:05:26 -205.833339 30.939548 BFGS: 11 11:05:26 -210.257230 29.423757 BFGS: 12 11:05:27 -214.597116 27.853883 BFGS: 13 11:05:27 -218.888874 26.389777 BFGS: 14 11:05:27 -223.084747 24.903722 BFGS: 15 11:05:27 -227.114545 23.517548 BFGS: 16 11:05:27 -230.997103 22.170195 BFGS: 17 11:05:27 -234.656318 20.920757 BFGS: 18 11:05:27 -238.118383 19.724928 BFGS: 19 11:05:27 -241.360328 18.615937 BFGS: 20 11:05:27 -244.405335 17.561016 BFGS: 21 11:05:28 -247.259637 16.566539 BFGS: 22 11:05:28 -249.949995 15.612059 BFGS: 23 11:05:28 -252.490437 14.695161 BFGS: 24 11:05:28 -254.898465 13.804961 BFGS: 25 11:05:28 -257.183289 12.938472 BFGS: 26 11:05:28 -259.350161 12.087161 BFGS: 27 11:05:28 -261.399889 11.249126 BFGS: 28 11:05:28 -263.329872 10.421613 BFGS: 29 11:05:28 -265.135926 9.603350 BFGS: 30 11:05:28 -266.813909 8.793905 BFGS: 31 11:05:28 -268.360635 7.994435 BFGS: 32 11:05:28 -269.777161 7.204692 BFGS: 33 11:05:28 -271.069728 6.428524 BFGS: 34 11:05:28 -272.245267 5.668840 BFGS: 35 11:05:28 -273.312587 4.921738 BFGS: 36 11:05:28 -274.284041 4.191472 BFGS: 37 11:05:28 -275.171744 3.814614 BFGS: 38 11:05:29 -275.988192 3.457321 BFGS: 39 11:05:29 -276.744605 3.117433 BFGS: 40 11:05:29 -277.451185 2.797521 BFGS: 41 11:05:29 -278.119971 2.502105 BFGS: 42 11:05:29 -278.766257 2.435701 BFGS: 43 11:05:29 -279.412140 2.570430 BFGS: 44 11:05:29 -280.081750 2.711426 BFGS: 45 11:05:29 -280.800173 2.883019 BFGS: 46 11:05:29 -281.653912 3.158441 BFGS: 47 11:05:29 -282.778504 3.373961 BFGS: 48 11:05:29 -284.349412 4.125343 BFGS: 49 11:05:29 -286.532992 5.597537 BFGS: 50 11:05:29 -289.485114 7.518750 BFGS: 51 11:05:29 -293.263011 9.385423 BFGS: 52 11:05:30 -297.501277 9.110009 BFGS: 53 11:05:30 -300.225511 4.400095 BFGS: 54 11:05:30 -300.798510 4.283946 BFGS: 55 11:05:30 -301.785090 4.075750 BFGS: 56 11:05:30 -302.721797 4.526250 BFGS: 57 11:05:30 -303.678341 4.887310 BFGS: 58 11:05:30 -304.652695 5.341501 BFGS: 59 11:05:30 -305.708607 5.836310 BFGS: 60 11:05:31 -306.963349 6.502181 BFGS: 61 11:05:31 -308.652429 7.517348 BFGS: 62 11:05:31 -311.184279 9.057196 BFGS: 63 11:05:31 -314.730095 10.584813 BFGS: 64 11:05:31 -318.451903 9.903663 BFGS: 65 11:05:31 -320.637369 7.427973 BFGS: 66 11:05:31 -322.338969 5.450541 BFGS: 67 11:05:31 -323.553200 5.386236 BFGS: 68 11:05:31 -324.574136 5.541345 BFGS: 69 11:05:31 -325.491845 5.793327 BFGS: 70 11:05:31 -326.355991 5.970731 BFGS: 71 11:05:31 -327.190081 6.406919 BFGS: 72 11:05:32 -328.024907 7.220469 BFGS: 73 11:05:32 -328.883800 8.220593 BFGS: 74 11:05:32 -329.777383 9.458325 BFGS: 75 11:05:32 -330.695029 10.965565 BFGS: 76 11:05:32 -331.613168 12.697905 BFGS: 77 11:05:32 -332.469962 14.368213 BFGS: 78 11:05:33 -333.236022 15.467838 BFGS: 79 11:05:33 -333.967648 15.752875 BFGS: 80 11:05:33 -334.712531 15.531217 BFGS: 81 11:05:33 -335.464650 15.079566 BFGS: 82 11:05:33 -336.221301 14.556421 BFGS: 83 11:05:33 -336.971229 14.082608 BFGS: 84 11:05:33 -337.722883 14.138558 BFGS: 85 11:05:33 -338.470323 13.775456 BFGS: 86 11:05:34 -339.220550 13.706053 BFGS: 87 11:05:34 -339.971275 13.516789 BFGS: 88 11:05:34 -340.724268 13.401996 BFGS: 89 11:05:34 -341.478070 13.297623 BFGS: 90 11:05:34 -342.232183 13.216600 BFGS: 91 11:05:34 -342.987096 13.153410 BFGS: 92 11:05:34 -343.747011 13.088662 BFGS: 93 11:05:35 -344.507498 13.034976 BFGS: 94 11:05:35 -345.268142 12.995041 BFGS: 95 11:05:35 -346.030437 12.954832 BFGS: 96 11:05:35 -346.792461 12.928162 BFGS: 97 11:05:35 -347.552834 12.895844 BFGS: 98 11:05:35 -348.314214 12.871372 BFGS: 99 11:05:35 -349.074877 12.846525 BFGS: 100 11:05:35 -349.834864 12.821069 BFGS: 101 11:05:35 -350.593260 12.794851 BFGS: 102 11:05:35 -351.350294 12.766247 BFGS: 103 11:05:35 -352.104817 12.735369 BFGS: 104 11:05:35 -352.858446 12.699000 BFGS: 105 11:05:35 -353.611208 12.657938 BFGS: 106 11:05:35 -354.363085 12.624119 BFGS: 107 11:05:35 -355.115298 12.570823 BFGS: 108 11:05:35 -355.867555 12.518574 BFGS: 109 11:05:35 -356.621408 12.454672 BFGS: 110 11:05:35 -357.377885 12.385449 BFGS: 111 11:05:36 -358.137884 12.307639 BFGS: 112 11:05:36 -358.902591 12.221837 BFGS: 113 11:05:36 -359.673000 12.125959 BFGS: 114 11:05:36 -360.450029 12.018280 BFGS: 115 11:05:36 -361.233431 11.895824 BFGS: 116 11:05:36 -362.023562 11.753818 BFGS: 117 11:05:36 -362.818314 11.587037 BFGS: 118 11:05:36 -363.616927 11.386278 BFGS: 119 11:05:36 -364.414442 11.143984 BFGS: 120 11:05:36 -365.207084 10.848615 BFGS: 121 11:05:36 -365.989257 10.494110 BFGS: 122 11:05:36 -366.757556 10.822904 BFGS: 123 11:05:37 -367.509699 11.179488 BFGS: 124 11:05:37 -368.246734 11.444376 BFGS: 125 11:05:37 -368.969790 11.606490 BFGS: 126 11:05:37 -369.682163 11.667715 BFGS: 127 11:05:37 -370.384952 11.626200 BFGS: 128 11:05:37 -371.079945 11.496430 BFGS: 129 11:05:37 -371.766841 11.278796 BFGS: 130 11:05:37 -372.447402 10.992343 BFGS: 131 11:05:37 -373.118031 10.629094 BFGS: 132 11:05:37 -373.784271 10.223761 BFGS: 133 11:05:37 -374.440381 9.745534 BFGS: 134 11:05:37 -375.093839 9.247787 BFGS: 135 11:05:37 -375.736346 8.683197 BFGS: 136 11:05:37 -376.381090 8.112913 BFGS: 137 11:05:37 -377.021872 7.493916 BFGS: 138 11:05:38 -377.668096 6.867360 BFGS: 139 11:05:38 -378.319552 6.767350 BFGS: 140 11:05:38 -378.981694 6.752442 BFGS: 141 11:05:38 -379.657239 6.728221 BFGS: 142 11:05:38 -380.349206 6.694416 BFGS: 143 11:05:38 -381.057334 6.642163 BFGS: 144 11:05:38 -381.779193 6.576879 BFGS: 145 11:05:38 -382.556876 6.507142 BFGS: 146 11:05:38 -383.377877 6.434382 BFGS: 147 11:05:38 -384.312178 6.367666 BFGS: 148 11:05:38 -385.365865 6.297672 BFGS: 149 11:05:38 -386.602609 6.238546 BFGS: 150 11:05:38 -388.035586 6.173335 BFGS: 151 11:05:38 -389.727982 6.334373 BFGS: 152 11:05:38 -391.667448 7.367444 BFGS: 153 11:05:38 -393.802690 6.985298 BFGS: 154 11:05:38 -395.819608 6.034415 BFGS: 155 11:05:39 -397.463302 5.960626 BFGS: 156 11:05:39 -398.557158 5.961161 BFGS: 157 11:05:39 -399.343865 5.990829 BFGS: 158 11:05:39 -399.917328 6.004872 BFGS: 159 11:05:39 -400.413048 6.011501 BFGS: 160 11:05:39 -400.866366 6.015656 BFGS: 161 11:05:39 -401.291406 6.017076 BFGS: 162 11:05:39 -401.695974 6.016042 BFGS: 163 11:05:39 -402.083728 6.012135 BFGS: 164 11:05:39 -402.457379 6.005631 BFGS: 165 11:05:39 -402.818530 5.995996 BFGS: 166 11:05:39 -403.168624 5.983374 BFGS: 167 11:05:39 -403.508712 5.967365 BFGS: 168 11:05:39 -403.839594 5.948086 BFGS: 169 11:05:39 -404.161980 5.924152 BFGS: 170 11:05:40 -404.476801 5.898417 BFGS: 171 11:05:40 -404.784215 5.867889 BFGS: 172 11:05:40 -405.085062 5.837367 BFGS: 173 11:05:40 -405.379791 5.798238 BFGS: 174 11:05:40 -405.668753 5.758261 BFGS: 175 11:05:40 -405.952295 5.711217 BFGS: 176 11:05:40 -406.230689 5.659507 BFGS: 177 11:05:40 -406.504091 5.602108 BFGS: 178 11:05:40 -406.772712 5.539571 BFGS: 179 11:05:40 -407.036672 5.471859 BFGS: 180 11:05:40 -407.296032 5.398693 BFGS: 181 11:05:40 -407.550959 5.320865 BFGS: 182 11:05:40 -407.801364 5.243106 BFGS: 183 11:05:40 -408.047329 5.155395 BFGS: 184 11:05:40 -408.288964 5.061337 BFGS: 185 11:05:40 -408.526013 4.957149 BFGS: 186 11:05:40 -408.758130 4.847166 BFGS: 187 11:05:41 -408.985050 4.730076 BFGS: 188 11:05:41 -409.202043 4.611669 BFGS: 189 11:05:41 -409.409303 4.486785 BFGS: 190 11:05:41 -409.607227 4.366870 BFGS: 191 11:05:41 -409.796090 4.335451 BFGS: 192 11:05:41 -409.976105 4.299912 BFGS: 193 11:05:41 -410.147425 4.260712 BFGS: 194 11:05:41 -410.310319 4.217104 BFGS: 195 11:05:41 -410.465003 4.169082 BFGS: 196 11:05:41 -410.611709 4.116648 BFGS: 197 11:05:41 -410.750517 4.059967 BFGS: 198 11:05:41 -410.881686 3.998456 BFGS: 199 11:05:41 -411.005436 3.932428 BFGS: 200 11:05:41 -411.121865 3.862249 BFGS: 201 11:05:41 -411.231247 3.786740 BFGS: 202 11:05:41 -411.333855 3.705506 BFGS: 203 11:05:41 -411.429971 3.619822 BFGS: 204 11:05:41 -411.519984 3.528444 BFGS: 205 11:05:42 -411.604305 3.432299 BFGS: 206 11:05:42 -411.683541 3.328668 BFGS: 207 11:05:42 -411.758300 3.220026 BFGS: 208 11:05:42 -411.829488 3.103459 BFGS: 209 11:05:42 -411.898188 2.978711 BFGS: 210 11:05:42 -411.965968 2.844252 BFGS: 211 11:05:42 -412.034893 2.699114 BFGS: 212 11:05:42 -412.108050 2.540002 BFGS: 213 11:05:42 -412.190269 2.362537 BFGS: 214 11:05:42 -412.290426 2.153416 BFGS: 215 11:05:42 -412.373793 2.008822 BFGS: 216 11:05:42 -412.446179 1.923871 BFGS: 217 11:05:42 -412.513785 1.866983 BFGS: 218 11:05:42 -412.577667 1.839563 BFGS: 219 11:05:42 -412.638010 1.815417 BFGS: 220 11:05:43 -412.693743 1.809347 BFGS: 221 11:05:43 -412.744652 1.798404 BFGS: 222 11:05:43 -412.789874 1.798574 BFGS: 223 11:05:43 -412.829688 1.796233 BFGS: 224 11:05:43 -412.864574 1.797649 BFGS: 225 11:05:43 -412.897109 1.803668 BFGS: 226 11:05:43 -412.933163 1.806397 BFGS: 227 11:05:43 -412.986669 1.818288 BFGS: 228 11:05:43 -413.074622 1.798102 BFGS: 229 11:05:43 -413.174574 1.762367 BFGS: 230 11:05:43 -413.281147 1.714165 BFGS: 231 11:05:43 -413.413530 1.660386 BFGS: 232 11:05:43 -413.583489 1.594398 BFGS: 233 11:05:44 -413.798618 1.511457 BFGS: 234 11:05:44 -414.064555 1.413125 BFGS: 235 11:05:44 -414.389278 1.517714 BFGS: 236 11:05:44 -414.779652 1.650434 BFGS: 237 11:05:44 -415.246481 1.829343 BFGS: 238 11:05:44 -415.803507 2.277467 BFGS: 239 11:05:44 -416.468377 2.787609 BFGS: 240 11:05:44 -417.262768 3.379503 BFGS: 241 11:05:44 -418.215124 4.078586 BFGS: 242 11:05:44 -419.362451 4.910871 BFGS: 243 11:05:44 -420.750778 5.914458 BFGS: 244 11:05:44 -422.440766 7.140270 BFGS: 245 11:05:45 -424.505881 8.627323 BFGS: 246 11:05:45 -427.033646 10.410808 BFGS: 247 11:05:45 -430.110380 12.447433 BFGS: 248 11:05:45 -433.774709 14.463612 BFGS: 249 11:05:45 -437.887408 15.595550 BFGS: 250 11:05:45 -441.837357 13.772078 BFGS: 251 11:05:45 -444.400242 7.769640 BFGS: 252 11:05:45 -445.214662 8.194839 BFGS: 253 11:05:45 -445.927115 7.876709 BFGS: 254 11:05:45 -446.670483 8.267760 BFGS: 255 11:05:45 -447.500080 8.737277 BFGS: 256 11:05:45 -448.441045 10.044909 BFGS: 257 11:05:45 -449.511539 11.761297 BFGS: 258 11:05:45 -450.470620 13.342724 BFGS: 259 11:05:46 -451.277945 14.569870 BFGS: 260 11:05:46 -451.881573 15.137252 BFGS: 261 11:05:46 -452.329400 15.273234 BFGS: 262 11:05:46 -452.732065 15.261250 BFGS: 263 11:05:46 -453.118471 15.184395 BFGS: 264 11:05:46 -453.497444 15.064867 BFGS: 265 11:05:46 -453.871951 14.911432 BFGS: 266 11:05:46 -454.243109 14.726440 BFGS: 267 11:05:46 -454.609942 14.514521 BFGS: 268 11:05:46 -454.973568 14.282359 BFGS: 269 11:05:46 -455.332928 14.024569 BFGS: 270 11:05:46 -455.688415 13.749927 BFGS: 271 11:05:46 -456.037720 13.451058 BFGS: 272 11:05:46 -456.381601 13.134615 BFGS: 273 11:05:46 -456.718376 12.802100 BFGS: 274 11:05:47 -457.048672 12.449773 BFGS: 275 11:05:47 -457.371684 12.083072 BFGS: 276 11:05:47 -457.686955 11.705679 BFGS: 277 11:05:47 -457.993383 11.308950 BFGS: 278 11:05:47 -458.291198 10.904542 BFGS: 279 11:05:47 -458.579459 10.487079 BFGS: 280 11:05:47 -458.858666 10.060476 BFGS: 281 11:05:47 -459.127786 9.625575 BFGS: 282 11:05:47 -459.386843 9.181568 BFGS: 283 11:05:47 -459.635430 8.729900 BFGS: 284 11:05:47 -459.873522 8.270417 BFGS: 285 11:05:47 -460.100092 7.808599 BFGS: 286 11:05:47 -460.315334 7.340002 BFGS: 287 11:05:47 -460.517948 6.865980 BFGS: 288 11:05:47 -460.707986 6.388640 BFGS: 289 11:05:47 -460.885495 5.905800 BFGS: 290 11:05:47 -461.049567 5.419282 BFGS: 291 11:05:47 -461.199659 4.929246 BFGS: 292 11:05:48 -461.334955 4.436318 BFGS: 293 11:05:48 -461.454934 3.941232 BFGS: 294 11:05:48 -461.558809 3.444020 BFGS: 295 11:05:48 -461.645770 2.945184 BFGS: 296 11:05:48 -461.708648 2.500536 BFGS: 297 11:05:48 -461.752997 2.130394 BFGS: 298 11:05:48 -461.786738 1.835569 BFGS: 299 11:05:48 -461.817537 1.620635 BFGS: 300 11:05:48 -461.850379 1.486431 BFGS: 301 11:05:48 -461.886614 1.441012 BFGS: 302 11:05:48 -461.917804 1.485787 BFGS: 303 11:05:48 -461.943997 1.584999 BFGS: 304 11:05:48 -461.966972 1.711154 BFGS: 305 11:05:48 -461.987964 1.839581 BFGS: 306 11:05:48 -462.008960 1.954678 BFGS: 307 11:05:48 -462.031957 2.038233 BFGS: 308 11:05:48 -462.058792 2.062444 BFGS: 309 11:05:49 -462.090212 2.003198 BFGS: 310 11:05:49 -462.126139 1.814947 BFGS: 311 11:05:49 -462.157996 1.521686 BFGS: 312 11:05:49 -462.186359 1.148598 BFGS: 313 11:05:49 -462.210735 0.767581 BFGS: 314 11:05:49 -462.234806 0.579827 BFGS: 315 11:05:49 -462.258477 0.518410 BFGS: 316 11:05:49 -462.279746 0.456631 BFGS: 317 11:05:49 -462.293338 0.501131 BFGS: 318 11:05:49 -462.298927 0.572817 BFGS: 319 11:05:49 -462.302220 0.603371 BFGS: 320 11:05:49 -462.304315 0.594704 BFGS: 321 11:05:49 -462.306521 0.566752 BFGS: 322 11:05:49 -462.307979 0.533674 BFGS: 323 11:05:49 -462.308860 0.506622 BFGS: 324 11:05:49 -462.309441 0.493437 BFGS: 325 11:05:49 -462.309886 0.503259 BFGS: 326 11:05:49 -462.310197 0.525354 BFGS: 327 11:05:49 -462.310403 0.542613 BFGS: 328 11:05:50 -462.310637 0.553630 BFGS: 329 11:05:50 -462.310987 0.558604 BFGS: 330 11:05:50 -462.311519 0.553862 BFGS: 331 11:05:50 -462.312263 0.538500 BFGS: 332 11:05:50 -462.313295 0.512275 BFGS: 333 11:05:50 -462.314856 0.475582 BFGS: 334 11:05:50 -462.317460 0.422607 BFGS: 335 11:05:50 -462.321815 0.349570 BFGS: 336 11:05:50 -462.328062 0.418300 BFGS: 337 11:05:50 -462.334227 0.391521 BFGS: 338 11:05:50 -462.337928 0.221488 BFGS: 339 11:05:50 -462.339035 0.129298 BFGS: 340 11:05:50 -462.339371 0.094131 BFGS: 341 11:05:50 -462.339492 0.063978 BFGS: 342 11:05:50 -462.339568 0.034197 BFGS: 343 11:05:50 -462.339597 0.010867 BFGS: 344 11:05:50 -462.339605 0.004714 BFGS: 345 11:05:51 -462.339606 0.004770 BFGS: 346 11:05:51 -462.339606 0.000871 BFGS: 347 11:05:51 -462.339606 0.000520 BFGS: 348 11:05:51 -462.339606 0.000169 BFGS: 349 11:05:51 -462.339606 0.000044 BFGS: 350 11:05:51 -462.339606 0.000007 BFGS: 351 11:05:51 -462.339606 0.000003 BFGS: 352 11:05:51 -462.339606 0.000002 BFGS: 353 11:05:51 -462.339606 0.000001 BFGS: 354 11:05:51 -462.339606 0.000001 BFGS: 355 11:05:51 -462.339606 0.000000 BFGS: 356 11:05:51 -462.339606 0.000000 BFGS: 357 11:05:51 -462.339606 0.000000 BFGS: 358 11:05:51 -462.339606 0.000000 BFGS: 359 11:05:51 -462.339606 0.000000 BFGS: 360 11:05:51 -462.339606 0.000000 BFGS: 361 11:05:51 -462.339606 0.000000 BFGS: 362 11:05:52 -462.339606 0.000000 BFGS: 363 11:05:52 -462.339606 0.000000 Minimization converged after 363 steps. Maximum force component: 8.508371641687577e-09 eV/Angstrom Maximum stress component: 4.520624724453506e-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 = [[5.42062711e-01 2.27396752e-32 6.98206335e-01] [4.57937289e-01 1.94911502e-32 3.01793665e-01] [4.20627114e-02 5.00000000e-01 6.98206335e-01] [9.57937289e-01 5.00000000e-01 3.01793665e-01] [4.04484538e-01 0.00000000e+00 6.81490050e-01] [5.95515462e-01 9.74557508e-33 3.18509950e-01] [9.04484538e-01 5.00000000e-01 6.81490050e-01] [9.55154623e-02 5.00000000e-01 3.18509950e-01] [4.86500251e-01 0.00000000e+00 4.35110803e-01] [5.13499749e-01 6.09098443e-33 5.64889197e-01] [9.86500251e-01 5.00000000e-01 4.35110803e-01] [1.34997488e-02 5.00000000e-01 5.64889197e-01] [9.86122106e-01 8.12131257e-34 8.17225165e-01] [1.38778941e-02 0.00000000e+00 1.82774835e-01] [4.86122106e-01 5.00000000e-01 8.17225165e-01] [5.13877894e-01 5.00000000e-01 1.82774835e-01] [6.26412425e-01 2.82215612e-32 4.48165324e-01] [3.73587575e-01 0.00000000e+00 5.51834676e-01] [1.26412425e-01 5.00000000e-01 4.48165324e-01] [8.73587575e-01 5.00000000e-01 5.51834676e-01] [1.56899417e-01 1.21819689e-33 9.47101251e-01] [8.43100583e-01 5.48188598e-33 5.28987489e-02] [6.56899417e-01 5.00000000e-01 9.47101251e-01] [3.43100583e-01 5.00000000e-01 5.28987489e-02] [7.89810418e-01 8.93344382e-33 7.21421827e-01] [2.10189582e-01 1.13698376e-32 2.78578173e-01] [2.89810418e-01 5.00000000e-01 7.21421827e-01] [7.10189582e-01 5.00000000e-01 2.78578173e-01] [1.18834199e-01 7.10614850e-33 5.87233207e-01] [8.81165801e-01 4.06065628e-33 4.12766793e-01] [6.18834199e-01 5.00000000e-01 5.87233207e-01] [3.81165801e-01 5.00000000e-01 4.12766793e-01]] cellpar = Cell([[9.085512959498395, 3.2072592850790635e-17, 0.9824857519032526], [9.154164297100527e-18, 3.7943225133047163, -3.688616716872429e-18], [1.1964101601450474, -6.411507328405028e-18, 9.339942341232701]]) forces = [[-1.23402788e-09 3.09218677e-27 -6.58426374e-09] [ 1.23402788e-09 -3.09218677e-27 6.58426374e-09] [-1.23402788e-09 3.09218677e-27 -6.58426374e-09] [ 1.23402788e-09 -3.09218677e-27 6.58426374e-09] [-1.35612188e-09 4.86760159e-27 -8.50837164e-09] [ 1.35612188e-09 -4.86760159e-27 8.50837164e-09] [-1.35612188e-09 4.86760159e-27 -8.50837164e-09] [ 1.35612188e-09 -4.86760159e-27 8.50837164e-09] [-3.89551529e-09 -2.07432337e-26 5.63407431e-09] [ 3.89551529e-09 2.07432337e-26 -5.63407431e-09] [-3.89551529e-09 -2.07432337e-26 5.63407431e-09] [ 3.89551529e-09 2.07432337e-26 -5.63407431e-09] [ 5.90996060e-09 2.07200931e-26 7.62541771e-10] [-5.90996060e-09 -2.07200931e-26 -7.62541771e-10] [ 5.90996060e-09 2.07200931e-26 7.62541771e-10] [-5.90996060e-09 -2.07200931e-26 -7.62541771e-10] [-7.03705993e-09 -2.09226287e-26 -4.15488033e-09] [ 7.03705993e-09 2.09226287e-26 4.15488033e-09] [-7.03705993e-09 -2.09226287e-26 -4.15488033e-09] [ 7.03705993e-09 2.09226287e-26 4.15488033e-09] [ 3.24191187e-09 1.51600355e-26 -2.86758183e-09] [-3.24191187e-09 -1.51600355e-26 2.86758183e-09] [ 3.24191187e-09 1.51600355e-26 -2.86758183e-09] [-3.24191187e-09 -1.51600355e-26 2.86758183e-09] [-2.85221145e-09 -7.38367564e-27 -2.63370106e-09] [ 2.85221145e-09 7.38367564e-27 2.63370106e-09] [-2.85221145e-09 -7.38367564e-27 -2.63370106e-09] [ 2.85221145e-09 7.38367564e-27 2.63370106e-09] [-5.87399015e-09 -2.25843879e-26 9.65924489e-10] [ 5.87399015e-09 2.25843879e-26 -9.65924489e-10] [-5.87399015e-09 -2.25843879e-26 9.65924489e-10] [ 5.87399015e-09 2.25843879e-26 -9.65924489e-10]] stress = [-9.83123380e-11 1.03602308e-10 4.52062472e-10 -1.19195361e-28 -3.04353870e-11 2.93491987e-28] energy per atom = -14.448112686165686 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.76579126 0. 0.24833842] [0.95572936 0. 0.84609256] [0.88066347 0. 0.56667076] [0.68346737 0. 0.93660383] [0.59583834 0. 0.65132436] [0.22332117 0. 0.26348915] [0.86392289 0. 0.04747497] [0.93788091 0. 0.36681547]] spacegroup = 12 cell = [[10.2754, 0, 0], [0, 3.9253, 0], [0.13332295796406, 0, 9.5814724728968]] ========================================= Step Time Energy fmax BFGS: 0 11:05:53 -168.881598 43.716587 BFGS: 1 11:05:53 -188.197217 36.863453 BFGS: 2 11:05:54 -196.499368 35.003138 BFGS: 3 11:05:54 -202.450087 33.171835 BFGS: 4 11:05:54 -207.358930 31.499115 BFGS: 5 11:05:54 -211.841987 29.617479 BFGS: 6 11:05:54 -216.353392 27.805569 BFGS: 7 11:05:54 -220.985718 26.147996 BFGS: 8 11:05:54 -225.434642 24.373984 BFGS: 9 11:05:54 -229.854819 22.636064 BFGS: 10 11:05:54 -234.205471 20.983347 BFGS: 11 11:05:54 -238.251835 19.342850 BFGS: 12 11:05:54 -242.076331 17.935606 BFGS: 13 11:05:54 -245.562536 16.494160 BFGS: 14 11:05:54 -248.797860 15.254788 BFGS: 15 11:05:54 -251.714048 14.106672 BFGS: 16 11:05:54 -254.384993 13.031248 BFGS: 17 11:05:55 -256.809524 12.055253 BFGS: 18 11:05:55 -259.031592 11.121680 BFGS: 19 11:05:55 -261.042678 10.272161 BFGS: 20 11:05:55 -262.876958 9.457453 BFGS: 21 11:05:55 -264.532436 8.708757 BFGS: 22 11:05:55 -266.033577 7.983008 BFGS: 23 11:05:55 -267.386837 7.297972 BFGS: 24 11:05:55 -268.608036 6.633312 BFGS: 25 11:05:55 -269.704174 5.994718 BFGS: 26 11:05:55 -270.685748 5.371092 BFGS: 27 11:05:55 -271.558493 4.764042 BFGS: 28 11:05:55 -272.330061 4.170074 BFGS: 29 11:05:55 -273.007704 3.591571 BFGS: 30 11:05:55 -273.598954 3.030845 BFGS: 31 11:05:55 -274.113334 2.489425 BFGS: 32 11:05:55 -274.563227 2.103733 BFGS: 33 11:05:55 -274.960435 1.886971 BFGS: 34 11:05:55 -275.318977 1.697952 BFGS: 35 11:05:55 -275.653413 1.543365 BFGS: 36 11:05:55 -275.977873 1.503731 BFGS: 37 11:05:55 -276.304902 1.737744 BFGS: 38 11:05:55 -276.645484 2.040949 BFGS: 39 11:05:56 -276.955597 2.352180 BFGS: 40 11:05:56 -277.291531 2.663943 BFGS: 41 11:05:56 -277.693839 3.024293 BFGS: 42 11:05:56 -278.241731 3.468891 BFGS: 43 11:05:56 -279.082846 3.969831 BFGS: 44 11:05:56 -280.248830 4.570332 BFGS: 45 11:05:56 -281.879942 5.890778 BFGS: 46 11:05:56 -284.128707 7.548650 BFGS: 47 11:05:56 -287.110771 9.275837 BFGS: 48 11:05:56 -290.690031 9.793753 BFGS: 49 11:05:56 -293.767177 5.230882 BFGS: 50 11:05:56 -293.617246 17.731011 BFGS: 51 11:05:56 -295.767023 4.871258 BFGS: 52 11:05:56 -297.076910 4.975679 BFGS: 53 11:05:56 -298.349154 5.290993 BFGS: 54 11:05:56 -299.689371 5.509813 BFGS: 55 11:05:56 -301.220604 5.747079 BFGS: 56 11:05:56 -303.035035 7.634521 BFGS: 57 11:05:56 -305.155482 8.972588 BFGS: 58 11:05:56 -307.152422 5.677248 BFGS: 59 11:05:56 -307.334195 17.320718 BFGS: 60 11:05:57 -308.748230 5.400692 BFGS: 61 11:05:57 -309.361976 5.407254 BFGS: 62 11:05:57 -309.937143 5.362433 BFGS: 63 11:05:57 -310.477778 5.298641 BFGS: 64 11:05:57 -310.987932 5.225729 BFGS: 65 11:05:57 -311.472881 5.146834 BFGS: 66 11:05:57 -311.936765 5.060906 BFGS: 67 11:05:57 -312.383509 4.966373 BFGS: 68 11:05:57 -312.817138 4.868531 BFGS: 69 11:05:57 -313.240621 4.764829 BFGS: 70 11:05:57 -313.656891 4.657030 BFGS: 71 11:05:57 -314.069167 4.544609 BFGS: 72 11:05:57 -314.480104 4.427230 BFGS: 73 11:05:57 -314.892706 4.308314 BFGS: 74 11:05:57 -315.309605 4.183743 BFGS: 75 11:05:57 -315.732128 4.056319 BFGS: 76 11:05:57 -316.218369 3.939670 BFGS: 77 11:05:57 -316.816621 3.905727 BFGS: 78 11:05:57 -317.588519 3.825932 BFGS: 79 11:05:58 -318.592765 3.707531 BFGS: 80 11:05:58 -319.937151 3.641748 BFGS: 81 11:05:58 -321.837294 4.462522 BFGS: 82 11:05:58 -324.702598 6.247650 BFGS: 83 11:05:58 -328.254881 7.646374 BFGS: 84 11:05:58 -331.855855 5.473770 BFGS: 85 11:05:58 -332.765975 11.992185 BFGS: 86 11:05:58 -334.537874 4.380961 BFGS: 87 11:05:58 -335.454259 4.400192 BFGS: 88 11:05:58 -336.372789 4.433754 BFGS: 89 11:05:59 -337.271177 4.470570 BFGS: 90 11:05:59 -338.159338 4.504955 BFGS: 91 11:05:59 -339.027346 4.532757 BFGS: 92 11:05:59 -339.881766 4.555813 BFGS: 93 11:05:59 -340.713669 4.562665 BFGS: 94 11:05:59 -341.530158 4.556613 BFGS: 95 11:05:59 -342.325128 4.537312 BFGS: 96 11:05:59 -343.101702 4.498515 BFGS: 97 11:05:59 -343.853997 4.444180 BFGS: 98 11:05:59 -344.586157 4.445106 BFGS: 99 11:05:59 -345.291130 4.487136 BFGS: 100 11:05:59 -345.975437 4.499459 BFGS: 101 11:06:00 -346.631046 4.573429 BFGS: 102 11:06:00 -347.265373 4.665426 BFGS: 103 11:06:00 -347.871199 4.756533 BFGS: 104 11:06:00 -348.457105 4.850440 BFGS: 105 11:06:00 -349.014608 4.930748 BFGS: 106 11:06:00 -349.553853 5.003049 BFGS: 107 11:06:00 -350.068642 5.069398 BFGS: 108 11:06:00 -350.570127 5.128443 BFGS: 109 11:06:00 -351.053723 5.182935 BFGS: 110 11:06:00 -351.531949 5.229083 BFGS: 111 11:06:01 -352.002345 5.273348 BFGS: 112 11:06:01 -352.461388 5.304616 BFGS: 113 11:06:01 -352.903167 5.342502 BFGS: 114 11:06:01 -353.342988 5.364428 BFGS: 115 11:06:01 -353.778928 5.396822 BFGS: 116 11:06:01 -354.221786 5.418175 BFGS: 117 11:06:01 -354.669565 5.453539 BFGS: 118 11:06:01 -355.129194 5.482946 BFGS: 119 11:06:01 -355.599234 5.528254 BFGS: 120 11:06:01 -356.083896 5.576880 BFGS: 121 11:06:01 -356.579938 5.640189 BFGS: 122 11:06:02 -357.125696 5.703168 BFGS: 123 11:06:02 -357.736409 5.797088 BFGS: 124 11:06:02 -358.424879 5.893367 BFGS: 125 11:06:02 -359.208336 6.036957 BFGS: 126 11:06:02 -360.144863 6.201777 BFGS: 127 11:06:02 -361.272817 6.461839 BFGS: 128 11:06:02 -362.712961 6.790206 BFGS: 129 11:06:02 -364.406800 7.330097 BFGS: 130 11:06:02 -366.305450 7.835440 BFGS: 131 11:06:02 -368.111992 11.370624 BFGS: 132 11:06:02 -370.604506 10.500885 BFGS: 133 11:06:03 -373.298762 9.942297 BFGS: 134 11:06:03 -376.157279 10.516216 BFGS: 135 11:06:03 -379.203585 10.822133 BFGS: 136 11:06:03 -382.445705 10.493053 BFGS: 137 11:06:03 -385.711378 8.506974 BFGS: 138 11:06:03 -387.459330 8.519708 BFGS: 139 11:06:03 -388.354889 7.857356 BFGS: 140 11:06:03 -389.191332 6.113571 BFGS: 141 11:06:03 -389.990091 5.530757 BFGS: 142 11:06:03 -390.430976 3.663941 BFGS: 143 11:06:04 -390.747177 3.991093 BFGS: 144 11:06:04 -391.086519 2.091148 BFGS: 145 11:06:04 -391.454449 2.115524 BFGS: 146 11:06:04 -391.836121 2.539396 BFGS: 147 11:06:04 -392.222962 3.222605 BFGS: 148 11:06:04 -392.612459 3.853113 BFGS: 149 11:06:04 -393.004060 4.429689 BFGS: 150 11:06:04 -393.397006 4.970747 BFGS: 151 11:06:04 -393.792803 5.482073 BFGS: 152 11:06:04 -394.193282 5.993309 BFGS: 153 11:06:04 -394.599783 6.500946 BFGS: 154 11:06:05 -395.013946 7.014500 BFGS: 155 11:06:05 -395.438036 7.541917 BFGS: 156 11:06:05 -395.874099 8.092004 BFGS: 157 11:06:05 -396.322211 8.677201 BFGS: 158 11:06:05 -396.780542 9.295215 BFGS: 159 11:06:05 -397.250527 9.953255 BFGS: 160 11:06:05 -397.730152 10.648137 BFGS: 161 11:06:05 -398.217915 11.377516 BFGS: 162 11:06:05 -398.712961 12.136095 BFGS: 163 11:06:05 -399.213526 12.914464 BFGS: 164 11:06:06 -399.719816 13.708128 BFGS: 165 11:06:06 -400.229093 14.499772 BFGS: 166 11:06:06 -400.741316 15.283737 BFGS: 167 11:06:06 -401.255795 16.052628 BFGS: 168 11:06:06 -401.772433 16.796043 BFGS: 169 11:06:06 -402.291108 17.505843 BFGS: 170 11:06:06 -402.812174 18.176726 BFGS: 171 11:06:06 -403.336398 18.795341 BFGS: 172 11:06:06 -403.859744 19.351426 BFGS: 173 11:06:06 -404.389271 19.824825 BFGS: 174 11:06:06 -404.915013 20.171389 BFGS: 175 11:06:07 -405.461545 20.341186 BFGS: 176 11:06:07 -406.073241 20.250286 BFGS: 177 11:06:07 -407.019986 19.794128 BFGS: 178 11:06:07 -408.563350 18.847484 BFGS: 179 11:06:07 -410.454103 17.117045 BFGS: 180 11:06:07 -412.079123 15.174356 BFGS: 181 11:06:07 -413.357055 12.934779 BFGS: 182 11:06:07 -414.536813 10.738776 BFGS: 183 11:06:07 -415.535032 8.725022 BFGS: 184 11:06:07 -416.439086 7.968978 BFGS: 185 11:06:08 -417.250131 7.091566 BFGS: 186 11:06:08 -417.979872 6.502387 BFGS: 187 11:06:08 -418.651216 5.956949 BFGS: 188 11:06:08 -419.261321 5.568890 BFGS: 189 11:06:08 -419.821915 5.155069 BFGS: 190 11:06:08 -420.336083 4.725686 BFGS: 191 11:06:08 -420.804512 4.294392 BFGS: 192 11:06:08 -421.234113 3.860828 BFGS: 193 11:06:08 -421.624693 3.435478 BFGS: 194 11:06:08 -421.956596 3.052498 BFGS: 195 11:06:09 -422.223246 2.749163 BFGS: 196 11:06:09 -422.452274 2.637845 BFGS: 197 11:06:09 -422.651509 2.591173 BFGS: 198 11:06:09 -422.832300 2.526662 BFGS: 199 11:06:09 -422.998462 2.496861 BFGS: 200 11:06:09 -423.154725 2.456295 BFGS: 201 11:06:09 -423.302835 2.438413 BFGS: 202 11:06:09 -423.445503 2.411055 BFGS: 203 11:06:09 -423.583361 2.397423 BFGS: 204 11:06:09 -423.718016 2.377178 BFGS: 205 11:06:10 -423.849631 2.366298 BFGS: 206 11:06:10 -423.979290 2.349350 BFGS: 207 11:06:10 -424.107243 2.341306 BFGS: 208 11:06:10 -424.233721 2.325841 BFGS: 209 11:06:10 -424.359133 2.314259 BFGS: 210 11:06:10 -424.483789 2.302292 BFGS: 211 11:06:10 -424.607653 2.289532 BFGS: 212 11:06:10 -424.731096 2.276390 BFGS: 213 11:06:10 -424.854189 2.264580 BFGS: 214 11:06:10 -424.977097 2.252293 BFGS: 215 11:06:11 -425.099704 2.239151 BFGS: 216 11:06:11 -425.222444 2.226975 BFGS: 217 11:06:11 -425.345199 2.215282 BFGS: 218 11:06:11 -425.468063 2.203202 BFGS: 219 11:06:11 -425.591086 2.209261 BFGS: 220 11:06:11 -425.714366 2.252587 BFGS: 221 11:06:11 -425.837871 2.294702 BFGS: 222 11:06:11 -425.961519 2.334102 BFGS: 223 11:06:11 -426.085488 2.371039 BFGS: 224 11:06:11 -426.209718 2.405833 BFGS: 225 11:06:11 -426.334638 2.438137 BFGS: 226 11:06:12 -426.459705 2.471141 BFGS: 227 11:06:12 -426.585104 2.499949 BFGS: 228 11:06:12 -426.710699 2.525633 BFGS: 229 11:06:12 -426.836482 2.549368 BFGS: 230 11:06:12 -426.962584 2.569359 BFGS: 231 11:06:12 -427.088653 2.587587 BFGS: 232 11:06:12 -427.214970 2.602422 BFGS: 233 11:06:12 -427.341134 2.616630 BFGS: 234 11:06:12 -427.467582 2.626489 BFGS: 235 11:06:12 -427.593915 2.634213 BFGS: 236 11:06:12 -427.720353 2.638171 BFGS: 237 11:06:13 -427.846537 2.640320 BFGS: 238 11:06:13 -427.972744 2.638400 BFGS: 239 11:06:13 -428.098559 2.634935 BFGS: 240 11:06:13 -428.224318 2.627140 BFGS: 241 11:06:13 -428.349595 2.617894 BFGS: 242 11:06:13 -428.474680 2.604129 BFGS: 243 11:06:13 -428.599125 2.587032 BFGS: 244 11:06:13 -428.723356 2.567545 BFGS: 245 11:06:13 -428.846744 2.549079 BFGS: 246 11:06:13 -428.969869 2.521925 BFGS: 247 11:06:14 -429.091997 2.493154 BFGS: 248 11:06:14 -429.214080 2.458940 BFGS: 249 11:06:14 -429.334451 2.428039 BFGS: 250 11:06:14 -429.454458 2.388508 BFGS: 251 11:06:14 -429.573362 2.348785 BFGS: 252 11:06:14 -429.691658 2.302685 BFGS: 253 11:06:14 -429.808781 2.256291 BFGS: 254 11:06:14 -429.925072 2.204951 BFGS: 255 11:06:14 -430.040077 2.165160 BFGS: 256 11:06:14 -430.154135 2.142634 BFGS: 257 11:06:14 -430.266842 2.119178 BFGS: 258 11:06:15 -430.378555 2.094567 BFGS: 259 11:06:15 -430.488724 2.063905 BFGS: 260 11:06:15 -430.597740 2.030472 BFGS: 261 11:06:15 -430.705155 1.994562 BFGS: 262 11:06:15 -430.811454 1.956711 BFGS: 263 11:06:15 -430.916246 1.914738 BFGS: 264 11:06:15 -431.019766 1.871599 BFGS: 265 11:06:15 -431.121554 1.825565 BFGS: 266 11:06:15 -431.222348 1.779972 BFGS: 267 11:06:16 -431.321618 1.764215 BFGS: 268 11:06:16 -431.419422 1.740989 BFGS: 269 11:06:16 -431.515349 1.720627 BFGS: 270 11:06:16 -431.608116 1.686995 BFGS: 271 11:06:16 -431.696433 1.655204 BFGS: 272 11:06:16 -431.781734 1.609667 BFGS: 273 11:06:16 -431.863119 1.564872 BFGS: 274 11:06:16 -431.941772 1.506591 BFGS: 275 11:06:16 -432.017432 1.446308 BFGS: 276 11:06:16 -432.092062 1.368450 BFGS: 277 11:06:17 -432.163810 1.292985 BFGS: 278 11:06:17 -432.235258 1.250525 BFGS: 279 11:06:17 -432.305330 1.299291 BFGS: 280 11:06:17 -432.376204 1.352191 BFGS: 281 11:06:17 -432.447014 1.390091 BFGS: 282 11:06:17 -432.519910 1.423798 BFGS: 283 11:06:17 -432.594374 1.440526 BFGS: 284 11:06:17 -432.672575 1.449792 BFGS: 285 11:06:17 -432.754899 1.436758 BFGS: 286 11:06:17 -432.844284 1.412709 BFGS: 287 11:06:18 -432.933485 1.369337 BFGS: 288 11:06:18 -433.016392 1.321646 BFGS: 289 11:06:18 -433.095060 1.260993 BFGS: 290 11:06:18 -433.171531 1.201384 BFGS: 291 11:06:18 -433.246480 1.153712 BFGS: 292 11:06:18 -433.320720 1.214856 BFGS: 293 11:06:18 -433.394534 1.267066 BFGS: 294 11:06:18 -433.468323 1.317127 BFGS: 295 11:06:18 -433.542091 1.361671 BFGS: 296 11:06:19 -433.616256 1.417601 BFGS: 297 11:06:19 -433.690460 1.489704 BFGS: 298 11:06:19 -433.764948 1.555363 BFGS: 299 11:06:19 -433.839467 1.614406 BFGS: 300 11:06:19 -433.914127 1.669614 BFGS: 301 11:06:19 -433.988754 1.718462 BFGS: 302 11:06:19 -434.063413 1.764807 BFGS: 303 11:06:19 -434.137949 1.802868 BFGS: 304 11:06:19 -434.212384 1.844491 BFGS: 305 11:06:19 -434.286319 1.878186 BFGS: 306 11:06:20 -434.359974 1.906587 BFGS: 307 11:06:20 -434.432862 1.927051 BFGS: 308 11:06:20 -434.505015 1.946783 BFGS: 309 11:06:20 -434.576213 1.951870 BFGS: 310 11:06:20 -434.646160 1.956995 BFGS: 311 11:06:20 -434.714831 1.960589 BFGS: 312 11:06:20 -434.781997 1.951966 BFGS: 313 11:06:20 -434.847920 1.935607 BFGS: 314 11:06:20 -434.911621 1.916757 BFGS: 315 11:06:20 -434.973473 1.891630 BFGS: 316 11:06:21 -435.033345 1.854633 BFGS: 317 11:06:21 -435.090891 1.809960 BFGS: 318 11:06:21 -435.146067 1.754710 BFGS: 319 11:06:21 -435.198969 1.690241 BFGS: 320 11:06:21 -435.249225 1.617814 BFGS: 321 11:06:21 -435.296916 1.531568 BFGS: 322 11:06:21 -435.342098 1.430688 BFGS: 323 11:06:21 -435.384836 1.317779 BFGS: 324 11:06:21 -435.425333 1.188046 BFGS: 325 11:06:21 -435.463745 1.051079 BFGS: 326 11:06:21 -435.500558 0.920995 BFGS: 327 11:06:22 -435.536973 0.860937 BFGS: 328 11:06:22 -435.573676 0.783078 BFGS: 329 11:06:22 -435.603396 0.692278 BFGS: 330 11:06:22 -435.630908 0.583679 BFGS: 331 11:06:22 -435.658328 0.463042 BFGS: 332 11:06:22 -435.684435 0.325174 BFGS: 333 11:06:22 -435.704902 0.258430 BFGS: 334 11:06:22 -435.717714 0.191853 BFGS: 335 11:06:22 -435.723553 0.106720 BFGS: 336 11:06:22 -435.724364 0.067723 BFGS: 337 11:06:23 -435.724828 0.054545 BFGS: 338 11:06:23 -435.724956 0.047859 BFGS: 339 11:06:23 -435.725073 0.031575 BFGS: 340 11:06:23 -435.725158 0.032810 BFGS: 341 11:06:23 -435.725210 0.035727 BFGS: 342 11:06:23 -435.725254 0.033982 BFGS: 343 11:06:23 -435.725309 0.027774 BFGS: 344 11:06:23 -435.725373 0.028103 BFGS: 345 11:06:23 -435.725452 0.039843 BFGS: 346 11:06:23 -435.725571 0.048121 BFGS: 347 11:06:24 -435.725772 0.057921 BFGS: 348 11:06:24 -435.726075 0.050627 BFGS: 349 11:06:24 -435.726415 0.056838 BFGS: 350 11:06:24 -435.726693 0.073807 BFGS: 351 11:06:24 -435.726843 0.066047 BFGS: 352 11:06:24 -435.727186 0.091217 BFGS: 353 11:06:24 -435.727458 0.106664 BFGS: 354 11:06:24 -435.728154 0.117504 BFGS: 355 11:06:24 -435.728793 0.116196 BFGS: 356 11:06:24 -435.729330 0.087266 BFGS: 357 11:06:25 -435.729618 0.067989 BFGS: 358 11:06:25 -435.729756 0.036945 BFGS: 359 11:06:25 -435.729803 0.022086 BFGS: 360 11:06:25 -435.729831 0.015518 BFGS: 361 11:06:25 -435.729853 0.015006 BFGS: 362 11:06:25 -435.729875 0.019932 BFGS: 363 11:06:25 -435.729893 0.020085 BFGS: 364 11:06:25 -435.729905 0.013773 BFGS: 365 11:06:25 -435.729911 0.005751 BFGS: 366 11:06:25 -435.729913 0.002854 BFGS: 367 11:06:25 -435.729914 0.000916 BFGS: 368 11:06:26 -435.729914 0.000308 BFGS: 369 11:06:26 -435.729914 0.000199 BFGS: 370 11:06:26 -435.729914 0.000090 BFGS: 371 11:06:26 -435.729914 0.000032 BFGS: 372 11:06:26 -435.729914 0.000009 BFGS: 373 11:06:26 -435.729914 0.000002 BFGS: 374 11:06:26 -435.729914 0.000001 BFGS: 375 11:06:26 -435.729914 0.000000 BFGS: 376 11:06:26 -435.729914 0.000000 BFGS: 377 11:06:26 -435.729914 0.000000 BFGS: 378 11:06:27 -435.729914 0.000000 Minimization converged after 378 steps. Maximum force component: 9.25741846376194e-09 eV/Angstrom Maximum stress component: 1.7767067812504893e-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 = [[5.81723289e-01 9.28409499e-33 3.98884107e-01] [4.18276711e-01 1.76839905e-32 6.01115893e-01] [8.17232892e-02 5.00000000e-01 3.98884107e-01] [9.18276711e-01 5.00000000e-01 6.01115893e-01] [9.01623797e-01 6.36623657e-32 8.38096105e-01] [9.83762025e-02 1.08314442e-32 1.61903895e-01] [4.01623797e-01 5.00000000e-01 8.38096105e-01] [5.98376203e-01 5.00000000e-01 1.61903895e-01] [6.69703038e-01 3.84626793e-32 4.83839323e-01] [3.30296962e-01 1.76839905e-33 5.16160677e-01] [1.69703038e-01 5.00000000e-01 4.83839323e-01] [8.30296962e-01 5.00000000e-01 5.16160677e-01] [7.74042830e-01 3.18311828e-32 8.87770700e-01] [2.25957170e-01 7.29464607e-33 1.12229300e-01] [2.74042830e-01 5.00000000e-01 8.87770700e-01] [7.25957170e-01 5.00000000e-01 1.12229300e-01] [5.43933823e-01 3.53679809e-32 5.35988327e-01] [4.56066177e-01 3.05048836e-32 4.64011673e-01] [4.39338225e-02 5.00000000e-01 5.35988327e-01] [9.56066177e-01 5.00000000e-01 4.64011673e-01] [2.14384611e-01 1.19366936e-32 3.42281291e-01] [7.85615389e-01 4.95151733e-32 6.57718709e-01] [7.14384611e-01 5.00000000e-01 3.42281291e-01] [2.85615389e-01 5.00000000e-01 6.57718709e-01] [8.57672137e-01 3.83521543e-32 7.66965512e-02] [1.42327863e-01 2.12207886e-32 9.23303449e-01] [3.57672137e-01 5.00000000e-01 7.66965512e-02] [6.42327863e-01 5.00000000e-01 9.23303449e-01] [9.36710255e-01 0.00000000e+00 3.52536412e-01] [6.32897450e-02 1.50313919e-32 6.47463588e-01] [4.36710255e-01 5.00000000e-01 3.52536412e-01] [5.63289745e-01 5.00000000e-01 6.47463588e-01]] cellpar = Cell([[10.371395903536875, 3.934832280260281e-17, 1.053407957431151], [1.5423858326711738e-17, 3.485059457584589, 1.2869945988383139e-17], [1.2167616167991364, 2.974168326426755e-17, 9.580662868095033]]) forces = [[ 9.25741846e-09 2.00321517e-26 -4.73947742e-09] [-9.25741846e-09 -2.00321517e-26 4.73947742e-09] [ 9.25741846e-09 2.00321517e-26 -4.73947742e-09] [-9.25741846e-09 -2.00321517e-26 4.73947742e-09] [-7.16892864e-09 -6.09687986e-27 7.21437635e-09] [ 7.16892864e-09 6.09687986e-27 -7.21437635e-09] [-7.16892864e-09 -6.09687986e-27 7.21437635e-09] [ 7.16892864e-09 6.09687986e-27 -7.21437635e-09] [-1.38041849e-09 -1.80756878e-26 -4.97255280e-09] [ 1.38041849e-09 1.80756878e-26 4.97255280e-09] [-1.38041849e-09 -1.80756878e-26 -4.97255280e-09] [ 1.38041849e-09 1.80756878e-26 4.97255280e-09] [ 4.28730869e-10 -6.79542998e-28 -8.24466289e-10] [-4.28730869e-10 6.79542998e-28 8.24466289e-10] [ 4.28730869e-10 -6.79542998e-28 -8.24466289e-10] [-4.28730869e-10 6.79542998e-28 8.24466289e-10] [-1.15890668e-11 -7.83785648e-28 -2.79641056e-10] [ 1.15890668e-11 7.83785648e-28 2.79641056e-10] [-1.15890668e-11 -7.83785648e-28 -2.79641056e-10] [ 1.15890668e-11 7.83785648e-28 2.79641056e-10] [-1.49393755e-10 8.37504667e-27 3.35049262e-09] [ 1.49393755e-10 -8.37504667e-27 -3.35049262e-09] [-1.49393755e-10 8.37504667e-27 3.35049262e-09] [ 1.49393755e-10 -8.37504667e-27 -3.35049262e-09] [-5.97778016e-11 6.78450820e-27 2.63295023e-09] [ 5.97778016e-11 -6.78450820e-27 -2.63295023e-09] [-5.97778016e-11 6.78450820e-27 2.63295023e-09] [ 5.97778016e-11 -6.78450820e-27 -2.63295023e-09] [-8.09469238e-09 -3.17518207e-26 -1.21404892e-09] [ 8.09469238e-09 3.17518207e-26 1.21404892e-09] [-8.09469238e-09 -3.17518207e-26 -1.21404892e-09] [ 8.09469238e-09 3.17518207e-26 1.21404892e-09]] stress = [-8.07321389e-11 -2.98555412e-12 -1.77670678e-10 -1.78638351e-28 6.78374518e-11 3.09416815e-28] energy per atom = -13.616559803012638 =============================================== 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 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2