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 17:00:57 -138.637270 78.370178 BFGS: 1 17:00:57 -175.723825 32.436402 BFGS: 2 17:00:57 -190.835208 29.077446 BFGS: 3 17:00:57 -196.729490 27.467273 BFGS: 4 17:00:57 -201.414326 25.500387 BFGS: 5 17:00:58 -205.650558 23.895257 BFGS: 6 17:00:58 -209.865070 22.855828 BFGS: 7 17:00:58 -213.938519 21.761577 BFGS: 8 17:00:59 -217.807258 20.546562 BFGS: 9 17:00:59 -221.704444 19.501588 BFGS: 10 17:00:59 -225.665520 18.338591 BFGS: 11 17:01:00 -229.694884 17.277478 BFGS: 12 17:01:00 -233.707393 16.116476 BFGS: 13 17:01:01 -237.737002 14.996010 BFGS: 14 17:01:02 -241.675614 13.880370 BFGS: 15 17:01:02 -245.434118 12.797721 BFGS: 16 17:01:02 -248.931104 11.781036 BFGS: 17 17:01:02 -252.095283 10.835226 BFGS: 18 17:01:03 -254.935293 9.988001 BFGS: 19 17:01:04 -257.459040 9.217158 BFGS: 20 17:01:04 -259.746009 8.539435 BFGS: 21 17:01:05 -261.840967 7.913438 BFGS: 22 17:01:05 -263.841128 7.352319 BFGS: 23 17:01:06 -265.811001 6.814199 BFGS: 24 17:01:07 -267.834323 6.902342 BFGS: 25 17:01:07 -270.094477 7.338796 BFGS: 26 17:01:07 -272.937143 8.210891 BFGS: 27 17:01:08 -276.276406 9.224899 BFGS: 28 17:01:08 -279.891845 8.916030 BFGS: 29 17:01:09 -282.623054 4.902735 BFGS: 30 17:01:09 -283.652206 4.337071 BFGS: 31 17:01:10 -284.409794 4.158731 BFGS: 32 17:01:11 -285.027342 3.807843 BFGS: 33 17:01:11 -285.614479 3.428477 BFGS: 34 17:01:12 -286.181052 3.355162 BFGS: 35 17:01:12 -286.748034 3.424163 BFGS: 36 17:01:12 -287.322493 3.556533 BFGS: 37 17:01:12 -287.913225 3.715933 BFGS: 38 17:01:12 -288.519624 3.927698 BFGS: 39 17:01:13 -289.265816 4.284924 BFGS: 40 17:01:14 -290.344181 4.846245 BFGS: 41 17:01:14 -291.787443 5.653405 BFGS: 42 17:01:14 -293.783448 7.590346 BFGS: 43 17:01:15 -296.430029 9.782070 BFGS: 44 17:01:16 -299.679015 11.319890 BFGS: 45 17:01:16 -302.884537 9.708533 BFGS: 46 17:01:17 -304.596266 5.160758 BFGS: 47 17:01:17 -305.861594 6.780665 BFGS: 48 17:01:18 -307.160389 8.628779 BFGS: 49 17:01:18 -308.822959 10.989184 BFGS: 50 17:01:18 -310.909005 13.215079 BFGS: 51 17:01:18 -312.982539 14.626313 BFGS: 52 17:01:19 -314.526333 13.763187 BFGS: 53 17:01:19 -315.174161 10.667266 BFGS: 54 17:01:20 -315.720686 9.545479 BFGS: 55 17:01:20 -316.205860 8.690728 BFGS: 56 17:01:20 -316.644548 8.257325 BFGS: 57 17:01:21 -317.063130 7.689721 BFGS: 58 17:01:21 -317.455802 7.381066 BFGS: 59 17:01:22 -317.843753 6.936948 BFGS: 60 17:01:22 -318.222329 6.628769 BFGS: 61 17:01:23 -318.603041 6.258583 BFGS: 62 17:01:23 -318.983943 5.938798 BFGS: 63 17:01:24 -319.369744 5.610609 BFGS: 64 17:01:25 -319.748242 5.314306 BFGS: 65 17:01:25 -320.110157 5.039850 BFGS: 66 17:01:26 -320.459876 4.788187 BFGS: 67 17:01:27 -320.801032 4.562418 BFGS: 68 17:01:28 -321.136330 4.353516 BFGS: 69 17:01:28 -321.467604 4.162388 BFGS: 70 17:01:29 -321.796659 3.985306 BFGS: 71 17:01:29 -322.124709 3.822692 BFGS: 72 17:01:30 -322.452548 3.671602 BFGS: 73 17:01:31 -322.780884 3.571864 BFGS: 74 17:01:31 -323.109868 3.628387 BFGS: 75 17:01:32 -323.441372 3.684870 BFGS: 76 17:01:32 -323.777372 3.741704 BFGS: 77 17:01:32 -324.119243 3.801290 BFGS: 78 17:01:33 -324.467716 3.864160 BFGS: 79 17:01:33 -324.823689 3.927010 BFGS: 80 17:01:34 -325.187291 3.990880 BFGS: 81 17:01:34 -325.558840 4.058277 BFGS: 82 17:01:35 -325.938583 4.128925 BFGS: 83 17:01:35 -326.327008 4.199698 BFGS: 84 17:01:36 -326.723331 4.269019 BFGS: 85 17:01:36 -327.126769 4.340635 BFGS: 86 17:01:37 -327.536811 4.411306 BFGS: 87 17:01:38 -327.953103 4.487262 BFGS: 88 17:01:39 -328.374715 4.557480 BFGS: 89 17:01:39 -328.801048 4.627964 BFGS: 90 17:01:40 -329.231342 4.697235 BFGS: 91 17:01:41 -329.664894 4.765899 BFGS: 92 17:01:41 -330.101105 4.834650 BFGS: 93 17:01:42 -330.539474 4.898571 BFGS: 94 17:01:43 -330.979485 4.964882 BFGS: 95 17:01:43 -331.419999 5.029848 BFGS: 96 17:01:44 -331.860414 5.091083 BFGS: 97 17:01:44 -332.300028 5.150733 BFGS: 98 17:01:45 -332.738301 5.207706 BFGS: 99 17:01:45 -333.174780 5.262424 BFGS: 100 17:01:46 -333.609067 5.317127 BFGS: 101 17:01:46 -334.040867 5.369353 BFGS: 102 17:01:47 -334.469944 5.416512 BFGS: 103 17:01:48 -334.896093 5.462964 BFGS: 104 17:01:48 -335.319144 5.507522 BFGS: 105 17:01:49 -335.739086 5.553712 BFGS: 106 17:01:49 -336.156247 5.596812 BFGS: 107 17:01:50 -336.570241 5.637736 BFGS: 108 17:01:50 -336.981324 5.676292 BFGS: 109 17:01:50 -337.389605 5.717216 BFGS: 110 17:01:51 -337.795390 5.753636 BFGS: 111 17:01:52 -338.198872 5.789448 BFGS: 112 17:01:52 -338.600338 5.825274 BFGS: 113 17:01:53 -339.000075 5.860987 BFGS: 114 17:01:54 -339.398415 5.897093 BFGS: 115 17:01:55 -339.795883 5.933282 BFGS: 116 17:01:55 -340.193280 5.973255 BFGS: 117 17:01:56 -340.590529 6.012031 BFGS: 118 17:01:57 -340.987924 6.052455 BFGS: 119 17:01:57 -341.386021 6.094429 BFGS: 120 17:01:58 -341.785491 6.140527 BFGS: 121 17:01:59 -342.187218 6.187137 BFGS: 122 17:02:00 -342.592048 6.237932 BFGS: 123 17:02:01 -343.000575 6.290782 BFGS: 124 17:02:01 -343.414061 6.348769 BFGS: 125 17:02:01 -343.833902 6.410943 BFGS: 126 17:02:02 -344.261864 6.481103 BFGS: 127 17:02:03 -344.700148 6.556134 BFGS: 128 17:02:03 -345.151118 6.638821 BFGS: 129 17:02:04 -345.618282 6.732339 BFGS: 130 17:02:04 -346.106048 6.836462 BFGS: 131 17:02:05 -346.620236 6.956852 BFGS: 132 17:02:05 -347.169511 7.091902 BFGS: 133 17:02:05 -347.764939 7.248243 BFGS: 134 17:02:06 -348.423825 7.428223 BFGS: 135 17:02:06 -349.172509 7.643582 BFGS: 136 17:02:06 -350.052894 7.889508 BFGS: 137 17:02:07 -351.125346 8.186093 BFGS: 138 17:02:07 -352.472902 8.528770 BFGS: 139 17:02:07 -354.201501 8.893067 BFGS: 140 17:02:08 -356.408978 9.206496 BFGS: 141 17:02:08 -358.913442 9.181818 BFGS: 142 17:02:09 -360.628812 8.791877 BFGS: 143 17:02:10 -361.889184 8.447596 BFGS: 144 17:02:11 -362.967435 8.118507 BFGS: 145 17:02:11 -363.790401 7.853182 BFGS: 146 17:02:11 -364.435890 7.668510 BFGS: 147 17:02:11 -364.997620 7.535584 BFGS: 148 17:02:12 -365.515117 7.423884 BFGS: 149 17:02:12 -366.004512 7.324302 BFGS: 150 17:02:12 -366.473770 7.228991 BFGS: 151 17:02:13 -366.927473 7.136378 BFGS: 152 17:02:13 -367.368810 7.047894 BFGS: 153 17:02:13 -367.799815 6.958254 BFGS: 154 17:02:14 -368.222032 6.867539 BFGS: 155 17:02:14 -368.636693 6.777620 BFGS: 156 17:02:15 -369.044814 6.686179 BFGS: 157 17:02:15 -369.447247 6.595774 BFGS: 158 17:02:16 -369.844868 6.506686 BFGS: 159 17:02:16 -370.238086 6.416391 BFGS: 160 17:02:16 -370.627267 6.323404 BFGS: 161 17:02:16 -371.013037 6.230293 BFGS: 162 17:02:16 -371.395670 6.133291 BFGS: 163 17:02:17 -371.775421 6.034736 BFGS: 164 17:02:18 -372.152793 5.939291 BFGS: 165 17:02:18 -372.528059 5.841843 BFGS: 166 17:02:18 -372.901596 5.740998 BFGS: 167 17:02:19 -373.273494 5.636201 BFGS: 168 17:02:20 -373.643958 5.531105 BFGS: 169 17:02:20 -374.013281 5.425030 BFGS: 170 17:02:20 -374.381698 5.316198 BFGS: 171 17:02:20 -374.749367 5.204922 BFGS: 172 17:02:20 -375.116454 5.092209 BFGS: 173 17:02:20 -375.483184 4.977618 BFGS: 174 17:02:21 -375.849752 4.861231 BFGS: 175 17:02:22 -376.216414 4.744222 BFGS: 176 17:02:22 -376.583495 4.628504 BFGS: 177 17:02:22 -376.951099 4.505159 BFGS: 178 17:02:23 -377.319309 4.378869 BFGS: 179 17:02:24 -377.688464 4.252768 BFGS: 180 17:02:24 -378.058659 4.124008 BFGS: 181 17:02:25 -378.429968 3.994110 BFGS: 182 17:02:25 -378.802438 3.855901 BFGS: 183 17:02:26 -379.176352 3.717377 BFGS: 184 17:02:27 -379.551924 3.573548 BFGS: 185 17:02:27 -379.929239 3.427335 BFGS: 186 17:02:27 -380.308430 3.276625 BFGS: 187 17:02:28 -380.689727 3.127172 BFGS: 188 17:02:28 -381.073279 2.972508 BFGS: 189 17:02:29 -381.459154 2.813495 BFGS: 190 17:02:29 -381.847539 2.874812 BFGS: 191 17:02:29 -382.238130 2.974642 BFGS: 192 17:02:30 -382.631178 3.080036 BFGS: 193 17:02:30 -383.026350 3.186781 BFGS: 194 17:02:30 -383.423405 3.294336 BFGS: 195 17:02:31 -383.823904 3.403047 BFGS: 196 17:02:32 -384.226843 3.512684 BFGS: 197 17:02:32 -384.632031 3.624101 BFGS: 198 17:02:32 -385.039356 3.735643 BFGS: 199 17:02:33 -385.448611 3.850138 BFGS: 200 17:02:33 -385.858637 3.963401 BFGS: 201 17:02:33 -386.269278 4.077484 BFGS: 202 17:02:34 -386.680477 4.193494 BFGS: 203 17:02:34 -387.092077 4.308958 BFGS: 204 17:02:35 -387.503927 4.424062 BFGS: 205 17:02:35 -387.916037 4.539908 BFGS: 206 17:02:36 -388.328360 4.655521 BFGS: 207 17:02:36 -388.740840 4.771113 BFGS: 208 17:02:36 -389.153371 4.886263 BFGS: 209 17:02:37 -389.565943 5.000932 BFGS: 210 17:02:37 -389.978560 5.115766 BFGS: 211 17:02:38 -390.391046 5.229593 BFGS: 212 17:02:38 -390.803564 5.344061 BFGS: 213 17:02:38 -391.215856 5.456034 BFGS: 214 17:02:39 -391.627952 5.569183 BFGS: 215 17:02:39 -392.039845 5.679352 BFGS: 216 17:02:39 -392.451490 5.789885 BFGS: 217 17:02:40 -392.863034 5.896153 BFGS: 218 17:02:40 -393.274349 6.006112 BFGS: 219 17:02:40 -393.685836 6.111920 BFGS: 220 17:02:41 -394.097184 6.216675 BFGS: 221 17:02:41 -394.508560 6.318985 BFGS: 222 17:02:42 -394.919815 6.420492 BFGS: 223 17:02:42 -395.331081 6.520157 BFGS: 224 17:02:42 -395.742517 6.617089 BFGS: 225 17:02:42 -396.154051 6.715044 BFGS: 226 17:02:43 -396.565588 6.811259 BFGS: 227 17:02:43 -396.977354 7.133995 BFGS: 228 17:02:43 -397.389359 7.472803 BFGS: 229 17:02:44 -397.801796 7.798631 BFGS: 230 17:02:44 -398.214863 8.135788 BFGS: 231 17:02:44 -398.628719 8.467886 BFGS: 232 17:02:45 -399.043358 8.806856 BFGS: 233 17:02:45 -399.458860 9.141198 BFGS: 234 17:02:45 -399.875526 9.478182 BFGS: 235 17:02:46 -400.293284 9.813108 BFGS: 236 17:02:46 -400.712036 10.152942 BFGS: 237 17:02:46 -401.131720 10.491456 BFGS: 238 17:02:46 -401.552320 10.832919 BFGS: 239 17:02:47 -401.973784 11.174764 BFGS: 240 17:02:47 -402.396154 11.516578 BFGS: 241 17:02:47 -402.819159 11.861753 BFGS: 242 17:02:48 -403.242715 12.205621 BFGS: 243 17:02:48 -403.666739 12.551664 BFGS: 244 17:02:49 -404.090993 12.898113 BFGS: 245 17:02:49 -404.515341 13.246441 BFGS: 246 17:02:49 -404.940123 13.594142 BFGS: 247 17:02:50 -405.364879 13.940206 BFGS: 248 17:02:50 -405.789437 14.292144 BFGS: 249 17:02:51 -406.213641 14.639570 BFGS: 250 17:02:51 -406.637289 14.994565 BFGS: 251 17:02:52 -407.060477 15.342621 BFGS: 252 17:02:52 -407.482655 15.696304 BFGS: 253 17:02:52 -407.903938 16.050112 BFGS: 254 17:02:52 -408.324054 16.398386 BFGS: 255 17:02:53 -408.743186 16.751865 BFGS: 256 17:02:53 -409.160842 17.089696 BFGS: 257 17:02:53 -409.577420 17.438425 BFGS: 258 17:02:54 -409.992319 17.766778 BFGS: 259 17:02:54 -410.406276 18.102223 BFGS: 260 17:02:55 -410.818197 18.412645 BFGS: 261 17:02:55 -411.229115 18.737100 BFGS: 262 17:02:56 -411.637623 19.022621 BFGS: 263 17:02:57 -412.044866 19.317631 BFGS: 264 17:02:57 -412.449189 19.576028 BFGS: 265 17:02:57 -412.851683 19.848550 BFGS: 266 17:02:58 -413.250411 20.072838 BFGS: 267 17:02:58 -413.646427 20.305268 BFGS: 268 17:02:59 -414.037838 20.494036 BFGS: 269 17:02:59 -414.425025 20.689552 BFGS: 270 17:03:00 -414.806501 20.846647 BFGS: 271 17:03:00 -415.182825 21.000414 BFGS: 272 17:03:01 -415.552354 21.189045 BFGS: 273 17:03:01 -415.916033 21.397617 BFGS: 274 17:03:02 -416.273057 21.530416 BFGS: 275 17:03:03 -416.624869 21.614153 BFGS: 276 17:03:03 -416.971550 21.628827 BFGS: 277 17:03:04 -417.314846 21.605797 BFGS: 278 17:03:04 -417.655640 21.601458 BFGS: 279 17:03:04 -417.996332 21.630912 BFGS: 280 17:03:05 -418.338323 21.641614 BFGS: 281 17:03:05 -418.684011 21.638779 BFGS: 282 17:03:06 -419.035443 21.611547 BFGS: 283 17:03:06 -419.395252 21.563743 BFGS: 284 17:03:07 -419.765544 21.480803 BFGS: 285 17:03:07 -420.147887 21.374664 BFGS: 286 17:03:07 -420.544495 21.240474 BFGS: 287 17:03:08 -420.957679 21.079601 BFGS: 288 17:03:08 -421.389575 20.875186 BFGS: 289 17:03:08 -421.841114 20.643334 BFGS: 290 17:03:09 -422.314176 20.367732 BFGS: 291 17:03:09 -422.808136 20.068954 BFGS: 292 17:03:10 -423.306045 19.735153 BFGS: 293 17:03:10 -423.810666 19.398187 BFGS: 294 17:03:10 -424.321024 19.036067 BFGS: 295 17:03:11 -424.839256 18.674990 BFGS: 296 17:03:11 -425.363608 18.300785 BFGS: 297 17:03:12 -425.894689 17.929911 BFGS: 298 17:03:12 -426.430897 17.556026 BFGS: 299 17:03:13 -426.973117 17.182827 BFGS: 300 17:03:13 -427.519630 16.817754 BFGS: 301 17:03:14 -428.070907 16.463866 BFGS: 302 17:03:14 -428.625655 16.113493 BFGS: 303 17:03:14 -429.184857 15.768092 BFGS: 304 17:03:15 -429.746900 15.430437 BFGS: 305 17:03:15 -430.313585 15.098083 BFGS: 306 17:03:15 -430.882336 14.770271 BFGS: 307 17:03:16 -431.455949 14.452896 BFGS: 308 17:03:16 -432.032108 14.131337 BFGS: 309 17:03:17 -432.613497 13.812138 BFGS: 310 17:03:17 -433.196048 13.497890 BFGS: 311 17:03:17 -433.784698 13.197506 BFGS: 312 17:03:17 -434.373538 12.884225 BFGS: 313 17:03:17 -434.968973 12.597734 BFGS: 314 17:03:17 -435.563623 12.280431 BFGS: 315 17:03:17 -436.164963 12.004074 BFGS: 316 17:03:18 -436.763519 11.695649 BFGS: 317 17:03:18 -437.369319 11.422210 BFGS: 318 17:03:19 -437.971888 11.120336 BFGS: 319 17:03:19 -438.580017 10.855722 BFGS: 320 17:03:19 -439.186378 10.568605 BFGS: 321 17:03:20 -439.796084 10.308578 BFGS: 322 17:03:20 -440.404900 10.097017 BFGS: 323 17:03:20 -441.015615 10.067604 BFGS: 324 17:03:21 -441.626973 10.063822 BFGS: 325 17:03:21 -442.238513 10.021984 BFGS: 326 17:03:22 -442.850761 10.010940 BFGS: 327 17:03:22 -443.463055 9.961205 BFGS: 328 17:03:22 -444.075552 9.936069 BFGS: 329 17:03:22 -444.687512 9.884836 BFGS: 330 17:03:22 -445.299147 9.847124 BFGS: 331 17:03:23 -445.910915 9.790296 BFGS: 332 17:03:23 -446.522627 9.738739 BFGS: 333 17:03:23 -447.131805 9.674486 BFGS: 334 17:03:23 -447.741151 9.614365 BFGS: 335 17:03:23 -448.349388 9.534997 BFGS: 336 17:03:24 -448.957195 9.456524 BFGS: 337 17:03:24 -449.562831 9.359654 BFGS: 338 17:03:24 -450.167737 9.261058 BFGS: 339 17:03:24 -450.768755 9.144009 BFGS: 340 17:03:25 -451.368582 9.189000 BFGS: 341 17:03:25 -451.964731 9.299253 BFGS: 342 17:03:25 -452.559358 9.392915 BFGS: 343 17:03:26 -453.148150 9.479782 BFGS: 344 17:03:26 -453.735258 9.550192 BFGS: 345 17:03:27 -454.316028 9.617886 BFGS: 346 17:03:27 -454.894665 9.666856 BFGS: 347 17:03:27 -455.467713 9.712846 BFGS: 348 17:03:28 -456.037956 9.738656 BFGS: 349 17:03:28 -456.602525 9.765679 BFGS: 350 17:03:28 -457.163939 9.771157 BFGS: 351 17:03:29 -457.719681 9.773466 BFGS: 352 17:03:29 -458.273094 9.751454 BFGS: 353 17:03:29 -458.821224 9.728819 BFGS: 354 17:03:30 -459.368019 9.680454 BFGS: 355 17:03:30 -459.909052 9.634052 BFGS: 356 17:03:31 -460.448164 9.561272 BFGS: 357 17:03:31 -460.980298 9.493143 BFGS: 358 17:03:32 -461.510739 9.398207 BFGS: 359 17:03:32 -462.032176 9.307932 BFGS: 360 17:03:33 -462.552236 9.190382 BFGS: 361 17:03:33 -463.063024 9.084253 BFGS: 362 17:03:34 -463.571254 8.947768 BFGS: 363 17:03:34 -464.069070 8.824316 BFGS: 364 17:03:35 -464.562368 8.672986 BFGS: 365 17:03:36 -465.043792 8.539575 BFGS: 366 17:03:36 -465.520541 8.377054 BFGS: 367 17:03:37 -465.984861 8.232070 BFGS: 368 17:03:38 -466.443192 8.060397 BFGS: 369 17:03:38 -466.888573 7.904658 BFGS: 370 17:03:39 -467.326453 7.726922 BFGS: 371 17:03:40 -467.750675 7.563742 BFGS: 372 17:03:40 -468.166109 7.383938 BFGS: 373 17:03:41 -468.567643 7.214860 BFGS: 374 17:03:41 -468.959605 7.032462 BFGS: 375 17:03:42 -469.337345 6.857288 BFGS: 376 17:03:42 -469.704500 6.674507 BFGS: 377 17:03:42 -470.056890 6.500432 BFGS: 378 17:03:43 -470.398399 6.316297 BFGS: 379 17:03:43 -470.725225 6.140222 BFGS: 380 17:03:43 -471.040627 5.955646 BFGS: 381 17:03:44 -471.341085 5.779854 BFGS: 382 17:03:45 -471.629794 5.595908 BFGS: 383 17:03:45 -471.903440 5.421779 BFGS: 384 17:03:46 -472.165188 5.239454 BFGS: 385 17:03:46 -472.411861 5.068153 BFGS: 386 17:03:47 -472.646639 4.888473 BFGS: 387 17:03:47 -472.866496 4.721128 BFGS: 388 17:03:47 -473.074344 4.545437 BFGS: 389 17:03:48 -473.267534 4.384545 BFGS: 390 17:03:48 -473.449380 4.464437 BFGS: 391 17:03:48 -473.617074 4.661918 BFGS: 392 17:03:49 -473.773924 4.844366 BFGS: 393 17:03:49 -473.917433 5.026165 BFGS: 394 17:03:49 -474.050939 5.190423 BFGS: 395 17:03:50 -474.171948 5.352087 BFGS: 396 17:03:50 -474.283952 5.496861 BFGS: 397 17:03:51 -474.385862 5.637994 BFGS: 398 17:03:51 -474.480353 5.764404 BFGS: 399 17:03:51 -474.567321 5.885026 BFGS: 400 17:03:52 -474.649116 5.981244 BFGS: 401 17:03:52 -474.726320 6.070618 BFGS: 402 17:03:53 -474.802082 6.143682 BFGS: 403 17:03:53 -474.877571 6.198727 BFGS: 404 17:03:54 -474.955217 6.239430 BFGS: 405 17:03:54 -475.036870 6.251620 BFGS: 406 17:03:55 -475.126227 6.238586 BFGS: 407 17:03:55 -475.223717 6.184459 BFGS: 408 17:03:56 -475.334207 6.080837 BFGS: 409 17:03:57 -475.456264 5.912261 BFGS: 410 17:03:57 -475.594262 5.644110 BFGS: 411 17:03:57 -475.735833 5.218879 BFGS: 412 17:03:57 -475.850246 4.744902 BFGS: 413 17:03:58 -475.930188 4.442796 BFGS: 414 17:03:58 -475.994454 4.268708 BFGS: 415 17:03:58 -476.054866 4.129799 BFGS: 416 17:03:58 -476.111864 3.994704 BFGS: 417 17:03:58 -476.166016 3.818603 BFGS: 418 17:03:58 -476.213078 3.667492 BFGS: 419 17:03:59 -476.271222 3.532716 BFGS: 420 17:03:59 -476.335891 3.455412 BFGS: 421 17:03:59 -476.387852 3.424963 BFGS: 422 17:03:59 -476.443315 3.442368 BFGS: 423 17:03:59 -476.511777 3.430038 BFGS: 424 17:03:59 -476.603012 3.460624 BFGS: 425 17:04:00 -476.729514 3.517081 BFGS: 426 17:04:00 -476.911042 3.614321 BFGS: 427 17:04:01 -477.103634 3.732771 BFGS: 428 17:04:01 -477.294476 3.869352 BFGS: 429 17:04:02 -477.472485 3.992878 BFGS: 430 17:04:02 -477.618104 4.091700 BFGS: 431 17:04:03 -477.680566 4.097457 BFGS: 432 17:04:03 -477.722962 4.035711 BFGS: 433 17:04:04 -477.762384 3.891697 BFGS: 434 17:04:04 -477.797408 3.708554 BFGS: 435 17:04:05 -477.838178 3.602167 BFGS: 436 17:04:05 -477.881527 3.499075 BFGS: 437 17:04:06 -477.921842 3.319306 BFGS: 438 17:04:06 -477.956038 3.153374 BFGS: 439 17:04:07 -477.987581 3.111091 BFGS: 440 17:04:07 -478.021390 3.123034 BFGS: 441 17:04:07 -478.057602 3.046259 BFGS: 442 17:04:08 -478.094280 3.220766 BFGS: 443 17:04:08 -478.135690 3.540215 BFGS: 444 17:04:08 -478.192146 3.992219 BFGS: 445 17:04:09 -478.249297 4.213324 BFGS: 446 17:04:09 -478.306080 4.322679 BFGS: 447 17:04:10 -478.365516 4.329948 BFGS: 448 17:04:10 -478.428123 4.275010 BFGS: 449 17:04:10 -478.493117 4.171066 BFGS: 450 17:04:11 -478.559482 4.022054 BFGS: 451 17:04:11 -478.625977 3.832635 BFGS: 452 17:04:11 -478.691876 3.611685 BFGS: 453 17:04:11 -478.756324 3.361305 BFGS: 454 17:04:11 -478.818456 3.088538 BFGS: 455 17:04:11 -478.877483 2.792686 BFGS: 456 17:04:11 -478.931984 2.489478 BFGS: 457 17:04:12 -478.982447 2.161744 BFGS: 458 17:04:12 -479.028194 1.830043 BFGS: 459 17:04:12 -479.068459 1.473515 BFGS: 460 17:04:13 -479.103730 1.117013 BFGS: 461 17:04:13 -479.133387 0.863899 BFGS: 462 17:04:13 -479.160271 0.944040 BFGS: 463 17:04:14 -479.187744 1.117993 BFGS: 464 17:04:14 -479.214207 1.112972 BFGS: 465 17:04:14 -479.238570 0.993802 BFGS: 466 17:04:15 -479.259710 0.814324 BFGS: 467 17:04:15 -479.276969 0.588433 BFGS: 468 17:04:15 -479.287654 0.511304 BFGS: 469 17:04:15 -479.290420 0.634925 BFGS: 470 17:04:16 -479.291864 0.647900 BFGS: 471 17:04:16 -479.293137 0.589754 BFGS: 472 17:04:16 -479.293644 0.515799 BFGS: 473 17:04:17 -479.294118 0.441530 BFGS: 474 17:04:17 -479.294805 0.357015 BFGS: 475 17:04:18 -479.295970 0.274765 BFGS: 476 17:04:18 -479.297401 0.303206 BFGS: 477 17:04:18 -479.298721 0.294410 BFGS: 478 17:04:18 -479.299881 0.318074 BFGS: 479 17:04:18 -479.301323 0.333458 BFGS: 480 17:04:19 -479.303415 0.384643 BFGS: 481 17:04:19 -479.305784 0.376994 BFGS: 482 17:04:19 -479.307430 0.301738 BFGS: 483 17:04:19 -479.308309 0.304043 BFGS: 484 17:04:19 -479.309161 0.321963 BFGS: 485 17:04:19 -479.310645 0.306843 BFGS: 486 17:04:19 -479.312755 0.441079 BFGS: 487 17:04:20 -479.315122 0.482981 BFGS: 488 17:04:20 -479.316633 0.377177 BFGS: 489 17:04:20 -479.317710 0.232921 BFGS: 490 17:04:20 -479.319136 0.231633 BFGS: 491 17:04:21 -479.321144 0.267726 BFGS: 492 17:04:21 -479.323964 0.285274 BFGS: 493 17:04:21 -479.326226 0.218550 BFGS: 494 17:04:22 -479.328082 0.083460 BFGS: 495 17:04:22 -479.328519 0.030492 BFGS: 496 17:04:22 -479.328627 0.024671 BFGS: 497 17:04:23 -479.328636 0.005758 BFGS: 498 17:04:23 -479.328636 0.001034 BFGS: 499 17:04:24 -479.328636 0.000203 BFGS: 500 17:04:24 -479.328636 0.000049 BFGS: 501 17:04:24 -479.328636 0.000018 BFGS: 502 17:04:24 -479.328636 0.000004 BFGS: 503 17:04:25 -479.328636 0.000001 BFGS: 504 17:04:25 -479.328636 0.000000 BFGS: 505 17:04:25 -479.328636 0.000000 BFGS: 506 17:04:26 -479.328636 0.000000 BFGS: 507 17:04:26 -479.328636 0.000000 BFGS: 508 17:04:26 -479.328636 0.000000 BFGS: 509 17:04:27 -479.328636 0.000000 Minimization converged after 509 steps. Maximum force component: 3.881027390094222e-09 eV/Angstrom Maximum stress component: 9.753293953340805e-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 6.79287947e-32 1.99217579e-01] [6.81256686e-01 0.00000000e+00 8.00782421e-01] [8.18743314e-01 5.00000000e-01 1.99217579e-01] [1.81256686e-01 5.00000000e-01 8.00782421e-01] [6.65827276e-01 0.00000000e+00 8.97932984e-01] [3.34172724e-01 6.03811509e-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 0.00000000e+00 6.88759547e-01] [4.39261936e-01 3.01905754e-33 3.11240453e-01] [6.07380642e-02 5.00000000e-01 6.88759547e-01] [9.39261936e-01 5.00000000e-01 3.11240453e-01] [5.07598788e-01 3.01905754e-32 9.50564247e-01] [4.92401212e-01 3.77382193e-33 4.94357529e-02] [7.59878774e-03 5.00000000e-01 9.50564247e-01] [9.92401212e-01 5.00000000e-01 4.94357529e-02] [9.79772415e-02 0.00000000e+00 5.50670107e-01] [9.02022759e-01 9.96288989e-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 3.01905754e-32 7.51033088e-01] [2.25986608e-01 5.00000000e-01 2.48966912e-01] [7.74013392e-01 5.00000000e-01 7.51033088e-01] [9.12403191e-01 3.92477481e-32 8.38147985e-02] [8.75968088e-02 1.81143453e-32 9.16185202e-01] [4.12403191e-01 5.00000000e-01 8.38147985e-02] [5.87596809e-01 5.00000000e-01 9.16185202e-01] [2.38557851e-01 0.00000000e+00 4.16555014e-01] [7.61442149e-01 0.00000000e+00 5.83444986e-01] [7.38557851e-01 5.00000000e-01 4.16555014e-01] [2.61442149e-01 5.00000000e-01 5.83444986e-01]] cellpar = Cell([[5.8748644330951505, 2.688652102448588e-17, -0.18925090462900646], [1.38624367876656e-17, 4.082715041839918, 9.010874787330543e-17], [-5.428152656735935, 1.6299621744106635e-16, 11.950272148180847]]) forces = [[-1.78492885e-09 1.06152145e-26 1.23505082e-09] [ 1.78492885e-09 -1.06152145e-26 -1.23505082e-09] [-1.78492885e-09 1.06152145e-26 1.23505082e-09] [ 1.78492885e-09 -1.06152145e-26 -1.23505082e-09] [-2.64186137e-09 4.05335530e-26 3.38406144e-09] [ 2.64186137e-09 -4.05335530e-26 -3.38406144e-09] [-2.64186137e-09 4.05335530e-26 3.38406144e-09] [ 2.64186137e-09 -4.05335530e-26 -3.38406144e-09] [ 2.40120976e-09 -3.36761599e-26 -2.87738293e-09] [-2.40120976e-09 3.36761599e-26 2.87738293e-09] [ 2.40120976e-09 -3.36761599e-26 -2.87738293e-09] [-2.40120976e-09 3.36761599e-26 2.87738293e-09] [ 2.58057715e-09 -2.66494679e-26 -2.49412448e-09] [-2.58057715e-09 2.66494679e-26 2.49412448e-09] [ 2.58057715e-09 -2.66494679e-26 -2.49412448e-09] [-2.58057715e-09 2.66494679e-26 2.49412448e-09] [-7.45414679e-10 -9.64879275e-27 -3.67002808e-10] [ 7.45414679e-10 9.64879275e-27 3.67002808e-10] [-7.45414679e-10 -9.64879275e-27 -3.67002808e-10] [ 7.45414679e-10 9.64879275e-27 3.67002808e-10] [ 2.95448033e-10 -4.70205818e-26 -3.04195772e-09] [-2.95448033e-10 4.70205818e-26 3.04195772e-09] [ 2.95448033e-10 -4.70205818e-26 -3.04195772e-09] [-2.95448033e-10 4.70205818e-26 3.04195772e-09] [-2.10596687e-09 2.34354780e-26 2.14118843e-09] [ 2.10596687e-09 -2.34354780e-26 -2.14118843e-09] [-2.10596687e-09 2.34354780e-26 2.14118843e-09] [ 2.10596687e-09 -2.34354780e-26 -2.14118843e-09] [ 3.65775880e-09 -4.32897034e-26 -3.88102739e-09] [-3.65775880e-09 4.32897034e-26 3.88102739e-09] [ 3.65775880e-09 -4.32897034e-26 -3.88102739e-09] [-3.65775880e-09 4.32897034e-26 3.88102739e-09]] stress = [-5.20153168e-11 -2.94347872e-11 -9.75329395e-11 -2.47524698e-28 1.08043084e-11 1.63169976e-28] energy per atom = -14.979019890443748 =============================================== ==== 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 17:04:31 -129.501917 76.927506 BFGS: 1 17:04:31 -156.891505 44.452602 BFGS: 2 17:04:31 -168.846648 43.822839 BFGS: 3 17:04:32 -174.336657 41.891686 BFGS: 4 17:04:32 -179.020616 40.144807 BFGS: 5 17:04:33 -183.535041 38.582570 BFGS: 6 17:04:33 -188.063512 36.898918 BFGS: 7 17:04:33 -192.664844 35.573588 BFGS: 8 17:04:34 -197.049458 34.065016 BFGS: 9 17:04:35 -201.381570 32.428868 BFGS: 10 17:04:35 -205.833339 30.939548 BFGS: 11 17:04:35 -210.257230 29.423757 BFGS: 12 17:04:36 -214.597116 27.853883 BFGS: 13 17:04:36 -218.888874 26.389777 BFGS: 14 17:04:37 -223.084747 24.903722 BFGS: 15 17:04:37 -227.114545 23.517548 BFGS: 16 17:04:38 -230.997103 22.170195 BFGS: 17 17:04:38 -234.656318 20.920757 BFGS: 18 17:04:38 -238.118383 19.724928 BFGS: 19 17:04:39 -241.360328 18.615937 BFGS: 20 17:04:39 -244.405335 17.561016 BFGS: 21 17:04:40 -247.259637 16.566539 BFGS: 22 17:04:40 -249.949995 15.612059 BFGS: 23 17:04:40 -252.490437 14.695161 BFGS: 24 17:04:41 -254.898465 13.804961 BFGS: 25 17:04:41 -257.183289 12.938472 BFGS: 26 17:04:41 -259.350161 12.087161 BFGS: 27 17:04:41 -261.399889 11.249126 BFGS: 28 17:04:41 -263.329872 10.421613 BFGS: 29 17:04:41 -265.135926 9.603350 BFGS: 30 17:04:41 -266.813909 8.793905 BFGS: 31 17:04:41 -268.360635 7.994435 BFGS: 32 17:04:42 -269.777161 7.204692 BFGS: 33 17:04:42 -271.069728 6.428524 BFGS: 34 17:04:42 -272.245267 5.668840 BFGS: 35 17:04:42 -273.312587 4.921738 BFGS: 36 17:04:42 -274.284041 4.191472 BFGS: 37 17:04:42 -275.171744 3.814614 BFGS: 38 17:04:42 -275.988192 3.457321 BFGS: 39 17:04:42 -276.744605 3.117433 BFGS: 40 17:04:43 -277.451185 2.797521 BFGS: 41 17:04:43 -278.119971 2.502105 BFGS: 42 17:04:43 -278.766257 2.435701 BFGS: 43 17:04:43 -279.412140 2.570430 BFGS: 44 17:04:44 -280.081750 2.711426 BFGS: 45 17:04:44 -280.800173 2.883019 BFGS: 46 17:04:44 -281.653912 3.158441 BFGS: 47 17:04:45 -282.778504 3.373961 BFGS: 48 17:04:45 -284.349412 4.125343 BFGS: 49 17:04:46 -286.532992 5.597537 BFGS: 50 17:04:46 -289.485114 7.518750 BFGS: 51 17:04:46 -293.263011 9.385423 BFGS: 52 17:04:47 -297.501277 9.110009 BFGS: 53 17:04:47 -300.225511 4.400095 BFGS: 54 17:04:47 -300.798510 4.283946 BFGS: 55 17:04:48 -301.785090 4.075750 BFGS: 56 17:04:48 -302.721797 4.526250 BFGS: 57 17:04:48 -303.678341 4.887310 BFGS: 58 17:04:49 -304.652695 5.341501 BFGS: 59 17:04:49 -305.708607 5.836310 BFGS: 60 17:04:49 -306.963349 6.502181 BFGS: 61 17:04:50 -308.652429 7.517348 BFGS: 62 17:04:50 -311.184279 9.057196 BFGS: 63 17:04:50 -314.730095 10.584813 BFGS: 64 17:04:51 -318.451903 9.903663 BFGS: 65 17:04:51 -320.637369 7.427973 BFGS: 66 17:04:51 -322.338969 5.450541 BFGS: 67 17:04:51 -323.553200 5.386236 BFGS: 68 17:04:51 -324.574136 5.541345 BFGS: 69 17:04:51 -325.491845 5.793327 BFGS: 70 17:04:52 -326.355991 5.970731 BFGS: 71 17:04:52 -327.190081 6.406919 BFGS: 72 17:04:52 -328.024907 7.220469 BFGS: 73 17:04:52 -328.883800 8.220593 BFGS: 74 17:04:52 -329.777383 9.458325 BFGS: 75 17:04:52 -330.695029 10.965565 BFGS: 76 17:04:53 -331.613168 12.697905 BFGS: 77 17:04:53 -332.469962 14.368213 BFGS: 78 17:04:53 -333.236022 15.467838 BFGS: 79 17:04:53 -333.967648 15.752875 BFGS: 80 17:04:53 -334.712531 15.531217 BFGS: 81 17:04:54 -335.464650 15.079566 BFGS: 82 17:04:54 -336.221301 14.556421 BFGS: 83 17:04:54 -336.971229 14.082608 BFGS: 84 17:04:54 -337.722883 14.138558 BFGS: 85 17:04:55 -338.470323 13.775456 BFGS: 86 17:04:55 -339.220550 13.706053 BFGS: 87 17:04:55 -339.971275 13.516789 BFGS: 88 17:04:55 -340.724268 13.401996 BFGS: 89 17:04:55 -341.478070 13.297623 BFGS: 90 17:04:56 -342.232183 13.216600 BFGS: 91 17:04:56 -342.987096 13.153410 BFGS: 92 17:04:56 -343.747011 13.088662 BFGS: 93 17:04:57 -344.507498 13.034976 BFGS: 94 17:04:57 -345.268142 12.995041 BFGS: 95 17:04:57 -346.030437 12.954832 BFGS: 96 17:04:58 -346.792461 12.928162 BFGS: 97 17:04:58 -347.552834 12.895844 BFGS: 98 17:04:58 -348.314214 12.871372 BFGS: 99 17:04:59 -349.074877 12.846525 BFGS: 100 17:04:59 -349.834864 12.821069 BFGS: 101 17:04:59 -350.593260 12.794851 BFGS: 102 17:04:59 -351.350294 12.766247 BFGS: 103 17:05:00 -352.104817 12.735369 BFGS: 104 17:05:00 -352.858446 12.699000 BFGS: 105 17:05:00 -353.611208 12.657938 BFGS: 106 17:05:00 -354.363085 12.624119 BFGS: 107 17:05:00 -355.115298 12.570823 BFGS: 108 17:05:00 -355.867555 12.518574 BFGS: 109 17:05:01 -356.621408 12.454672 BFGS: 110 17:05:01 -357.377885 12.385449 BFGS: 111 17:05:01 -358.137884 12.307639 BFGS: 112 17:05:01 -358.902591 12.221837 BFGS: 113 17:05:01 -359.673000 12.125959 BFGS: 114 17:05:02 -360.450029 12.018280 BFGS: 115 17:05:02 -361.233431 11.895824 BFGS: 116 17:05:02 -362.023562 11.753818 BFGS: 117 17:05:02 -362.818314 11.587037 BFGS: 118 17:05:03 -363.616927 11.386278 BFGS: 119 17:05:03 -364.414442 11.143984 BFGS: 120 17:05:03 -365.207084 10.848615 BFGS: 121 17:05:04 -365.989257 10.494110 BFGS: 122 17:05:04 -366.757556 10.822904 BFGS: 123 17:05:04 -367.509699 11.179488 BFGS: 124 17:05:04 -368.246734 11.444376 BFGS: 125 17:05:05 -368.969790 11.606490 BFGS: 126 17:05:05 -369.682163 11.667715 BFGS: 127 17:05:05 -370.384952 11.626200 BFGS: 128 17:05:05 -371.079945 11.496430 BFGS: 129 17:05:06 -371.766841 11.278796 BFGS: 130 17:05:06 -372.447402 10.992343 BFGS: 131 17:05:06 -373.118031 10.629094 BFGS: 132 17:05:06 -373.784271 10.223761 BFGS: 133 17:05:06 -374.440381 9.745534 BFGS: 134 17:05:06 -375.093839 9.247787 BFGS: 135 17:05:07 -375.736346 8.683197 BFGS: 136 17:05:07 -376.381090 8.112913 BFGS: 137 17:05:07 -377.021872 7.493916 BFGS: 138 17:05:08 -377.668096 6.867360 BFGS: 139 17:05:08 -378.319552 6.767350 BFGS: 140 17:05:08 -378.981694 6.752442 BFGS: 141 17:05:08 -379.657239 6.728221 BFGS: 142 17:05:09 -380.349206 6.694416 BFGS: 143 17:05:09 -381.057334 6.642163 BFGS: 144 17:05:09 -381.779193 6.576879 BFGS: 145 17:05:09 -382.556876 6.507142 BFGS: 146 17:05:10 -383.377877 6.434382 BFGS: 147 17:05:10 -384.312178 6.367666 BFGS: 148 17:05:11 -385.365865 6.297672 BFGS: 149 17:05:11 -386.602609 6.238546 BFGS: 150 17:05:11 -388.035586 6.173335 BFGS: 151 17:05:12 -389.727982 6.334373 BFGS: 152 17:05:12 -391.667448 7.367444 BFGS: 153 17:05:13 -393.802690 6.985298 BFGS: 154 17:05:13 -395.819608 6.034415 BFGS: 155 17:05:14 -397.463302 5.960626 BFGS: 156 17:05:14 -398.557158 5.961161 BFGS: 157 17:05:14 -399.343865 5.990829 BFGS: 158 17:05:14 -399.917328 6.004872 BFGS: 159 17:05:14 -400.413048 6.011501 BFGS: 160 17:05:15 -400.866366 6.015656 BFGS: 161 17:05:15 -401.291406 6.017076 BFGS: 162 17:05:15 -401.695974 6.016042 BFGS: 163 17:05:16 -402.083728 6.012135 BFGS: 164 17:05:16 -402.457379 6.005631 BFGS: 165 17:05:17 -402.818530 5.995996 BFGS: 166 17:05:17 -403.168624 5.983374 BFGS: 167 17:05:18 -403.508711 5.967365 BFGS: 168 17:05:18 -403.839594 5.948086 BFGS: 169 17:05:18 -404.161980 5.924152 BFGS: 170 17:05:18 -404.476801 5.898417 BFGS: 171 17:05:19 -404.784215 5.867889 BFGS: 172 17:05:19 -405.085062 5.837367 BFGS: 173 17:05:20 -405.379791 5.798238 BFGS: 174 17:05:20 -405.668753 5.758261 BFGS: 175 17:05:20 -405.952295 5.711217 BFGS: 176 17:05:21 -406.230689 5.659507 BFGS: 177 17:05:21 -406.504091 5.602108 BFGS: 178 17:05:21 -406.772712 5.539571 BFGS: 179 17:05:21 -407.036672 5.471859 BFGS: 180 17:05:22 -407.296032 5.398693 BFGS: 181 17:05:22 -407.550959 5.320865 BFGS: 182 17:05:22 -407.801364 5.243106 BFGS: 183 17:05:22 -408.047329 5.155395 BFGS: 184 17:05:23 -408.288964 5.061337 BFGS: 185 17:05:23 -408.526013 4.957149 BFGS: 186 17:05:23 -408.758130 4.847166 BFGS: 187 17:05:23 -408.985050 4.730076 BFGS: 188 17:05:23 -409.202043 4.611669 BFGS: 189 17:05:23 -409.409303 4.486785 BFGS: 190 17:05:23 -409.607227 4.366870 BFGS: 191 17:05:24 -409.796090 4.335451 BFGS: 192 17:05:24 -409.976105 4.299912 BFGS: 193 17:05:24 -410.147425 4.260712 BFGS: 194 17:05:24 -410.310319 4.217104 BFGS: 195 17:05:25 -410.465003 4.169082 BFGS: 196 17:05:25 -410.611709 4.116648 BFGS: 197 17:05:25 -410.750517 4.059967 BFGS: 198 17:05:25 -410.881685 3.998456 BFGS: 199 17:05:26 -411.005436 3.932428 BFGS: 200 17:05:26 -411.121865 3.862249 BFGS: 201 17:05:26 -411.231247 3.786740 BFGS: 202 17:05:26 -411.333855 3.705506 BFGS: 203 17:05:26 -411.429971 3.619822 BFGS: 204 17:05:26 -411.519984 3.528444 BFGS: 205 17:05:26 -411.604305 3.432299 BFGS: 206 17:05:26 -411.683541 3.328668 BFGS: 207 17:05:26 -411.758300 3.220026 BFGS: 208 17:05:27 -411.829488 3.103459 BFGS: 209 17:05:27 -411.898188 2.978711 BFGS: 210 17:05:27 -411.965968 2.844252 BFGS: 211 17:05:28 -412.034893 2.699114 BFGS: 212 17:05:28 -412.108050 2.540002 BFGS: 213 17:05:28 -412.190269 2.362537 BFGS: 214 17:05:29 -412.290426 2.153416 BFGS: 215 17:05:29 -412.373793 2.008822 BFGS: 216 17:05:29 -412.446179 1.923871 BFGS: 217 17:05:30 -412.513785 1.866983 BFGS: 218 17:05:30 -412.577667 1.839563 BFGS: 219 17:05:30 -412.638010 1.815417 BFGS: 220 17:05:31 -412.693743 1.809347 BFGS: 221 17:05:31 -412.744652 1.798405 BFGS: 222 17:05:32 -412.789874 1.798574 BFGS: 223 17:05:32 -412.829688 1.796233 BFGS: 224 17:05:32 -412.864574 1.797649 BFGS: 225 17:05:32 -412.897109 1.803668 BFGS: 226 17:05:33 -412.933163 1.806397 BFGS: 227 17:05:33 -412.986669 1.818288 BFGS: 228 17:05:33 -413.074622 1.798102 BFGS: 229 17:05:34 -413.174574 1.762367 BFGS: 230 17:05:34 -413.281147 1.714165 BFGS: 231 17:05:34 -413.413530 1.660386 BFGS: 232 17:05:34 -413.583489 1.594398 BFGS: 233 17:05:35 -413.798618 1.511457 BFGS: 234 17:05:35 -414.064555 1.413125 BFGS: 235 17:05:35 -414.389278 1.517714 BFGS: 236 17:05:36 -414.779652 1.650434 BFGS: 237 17:05:36 -415.246481 1.829343 BFGS: 238 17:05:36 -415.803507 2.277467 BFGS: 239 17:05:36 -416.468377 2.787609 BFGS: 240 17:05:37 -417.262768 3.379503 BFGS: 241 17:05:37 -418.215124 4.078586 BFGS: 242 17:05:37 -419.362451 4.910871 BFGS: 243 17:05:38 -420.750777 5.914458 BFGS: 244 17:05:38 -422.440766 7.140270 BFGS: 245 17:05:38 -424.505881 8.627323 BFGS: 246 17:05:39 -427.033645 10.410808 BFGS: 247 17:05:39 -430.110379 12.447433 BFGS: 248 17:05:39 -433.774708 14.463612 BFGS: 249 17:05:40 -437.887408 15.595550 BFGS: 250 17:05:40 -441.837357 13.772079 BFGS: 251 17:05:41 -444.400242 7.769641 BFGS: 252 17:05:41 -445.214662 8.194839 BFGS: 253 17:05:42 -445.927115 7.876709 BFGS: 254 17:05:42 -446.670483 8.267760 BFGS: 255 17:05:42 -447.500080 8.737277 BFGS: 256 17:05:43 -448.441045 10.044908 BFGS: 257 17:05:43 -449.511539 11.761297 BFGS: 258 17:05:43 -450.470620 13.342723 BFGS: 259 17:05:43 -451.277945 14.569870 BFGS: 260 17:05:43 -451.881573 15.137252 BFGS: 261 17:05:44 -452.329400 15.273233 BFGS: 262 17:05:44 -452.732065 15.261249 BFGS: 263 17:05:44 -453.118471 15.184395 BFGS: 264 17:05:44 -453.497444 15.064867 BFGS: 265 17:05:45 -453.871951 14.911432 BFGS: 266 17:05:45 -454.243110 14.726439 BFGS: 267 17:05:46 -454.609943 14.514521 BFGS: 268 17:05:46 -454.973568 14.282359 BFGS: 269 17:05:47 -455.332929 14.024569 BFGS: 270 17:05:47 -455.688415 13.749927 BFGS: 271 17:05:48 -456.037721 13.451058 BFGS: 272 17:05:48 -456.381601 13.134615 BFGS: 273 17:05:48 -456.718376 12.802100 BFGS: 274 17:05:49 -457.048672 12.449773 BFGS: 275 17:05:49 -457.371684 12.083071 BFGS: 276 17:05:49 -457.686955 11.705679 BFGS: 277 17:05:50 -457.993383 11.308950 BFGS: 278 17:05:50 -458.291198 10.904542 BFGS: 279 17:05:50 -458.579459 10.487079 BFGS: 280 17:05:50 -458.858666 10.060476 BFGS: 281 17:05:51 -459.127787 9.625575 BFGS: 282 17:05:51 -459.386843 9.181568 BFGS: 283 17:05:51 -459.635431 8.729900 BFGS: 284 17:05:52 -459.873522 8.270416 BFGS: 285 17:05:52 -460.100092 7.808598 BFGS: 286 17:05:52 -460.315334 7.340002 BFGS: 287 17:05:52 -460.517949 6.865979 BFGS: 288 17:05:53 -460.707986 6.388639 BFGS: 289 17:05:53 -460.885495 5.905799 BFGS: 290 17:05:53 -461.049567 5.419281 BFGS: 291 17:05:54 -461.199659 4.929246 BFGS: 292 17:05:55 -461.334955 4.436318 BFGS: 293 17:05:55 -461.454934 3.941232 BFGS: 294 17:05:55 -461.558809 3.444020 BFGS: 295 17:05:55 -461.645770 2.945183 BFGS: 296 17:05:55 -461.708648 2.500536 BFGS: 297 17:05:56 -461.752997 2.130393 BFGS: 298 17:05:56 -461.786738 1.835569 BFGS: 299 17:05:56 -461.817538 1.620635 BFGS: 300 17:05:56 -461.850379 1.486431 BFGS: 301 17:05:56 -461.886614 1.441012 BFGS: 302 17:05:56 -461.917804 1.485787 BFGS: 303 17:05:56 -461.943997 1.584999 BFGS: 304 17:05:56 -461.966972 1.711154 BFGS: 305 17:05:56 -461.987964 1.839581 BFGS: 306 17:05:56 -462.008960 1.954678 BFGS: 307 17:05:56 -462.031957 2.038233 BFGS: 308 17:05:56 -462.058792 2.062444 BFGS: 309 17:05:56 -462.090213 2.003198 BFGS: 310 17:05:56 -462.126139 1.814947 BFGS: 311 17:05:56 -462.157996 1.521686 BFGS: 312 17:05:56 -462.186359 1.148598 BFGS: 313 17:05:57 -462.210735 0.767581 BFGS: 314 17:05:57 -462.234806 0.579827 BFGS: 315 17:05:57 -462.258477 0.518410 BFGS: 316 17:05:58 -462.279746 0.456631 BFGS: 317 17:05:58 -462.293338 0.501131 BFGS: 318 17:05:58 -462.298927 0.572817 BFGS: 319 17:05:59 -462.302220 0.603371 BFGS: 320 17:05:59 -462.304315 0.594704 BFGS: 321 17:06:00 -462.306521 0.566752 BFGS: 322 17:06:00 -462.307979 0.533674 BFGS: 323 17:06:00 -462.308860 0.506622 BFGS: 324 17:06:00 -462.309441 0.493437 BFGS: 325 17:06:00 -462.309886 0.503259 BFGS: 326 17:06:00 -462.310197 0.525354 BFGS: 327 17:06:00 -462.310403 0.542613 BFGS: 328 17:06:01 -462.310637 0.553630 BFGS: 329 17:06:01 -462.310987 0.558604 BFGS: 330 17:06:01 -462.311519 0.553862 BFGS: 331 17:06:02 -462.312263 0.538500 BFGS: 332 17:06:02 -462.313295 0.512275 BFGS: 333 17:06:02 -462.314856 0.475582 BFGS: 334 17:06:02 -462.317460 0.422607 BFGS: 335 17:06:03 -462.321815 0.349569 BFGS: 336 17:06:03 -462.328062 0.418300 BFGS: 337 17:06:03 -462.334227 0.391521 BFGS: 338 17:06:03 -462.337928 0.221488 BFGS: 339 17:06:04 -462.339035 0.129298 BFGS: 340 17:06:04 -462.339371 0.094131 BFGS: 341 17:06:04 -462.339492 0.063978 BFGS: 342 17:06:04 -462.339568 0.034197 BFGS: 343 17:06:05 -462.339597 0.010867 BFGS: 344 17:06:05 -462.339605 0.004714 BFGS: 345 17:06:06 -462.339606 0.004770 BFGS: 346 17:06:06 -462.339606 0.000871 BFGS: 347 17:06:07 -462.339606 0.000520 BFGS: 348 17:06:07 -462.339606 0.000169 BFGS: 349 17:06:07 -462.339606 0.000044 BFGS: 350 17:06:07 -462.339606 0.000007 BFGS: 351 17:06:08 -462.339606 0.000003 BFGS: 352 17:06:08 -462.339606 0.000002 BFGS: 353 17:06:09 -462.339606 0.000001 BFGS: 354 17:06:09 -462.339606 0.000001 BFGS: 355 17:06:09 -462.339606 0.000000 BFGS: 356 17:06:09 -462.339606 0.000000 BFGS: 357 17:06:09 -462.339606 0.000000 BFGS: 358 17:06:10 -462.339606 0.000000 BFGS: 359 17:06:10 -462.339606 0.000000 BFGS: 360 17:06:11 -462.339606 0.000000 BFGS: 361 17:06:11 -462.339606 0.000000 BFGS: 362 17:06:11 -462.339606 0.000000 BFGS: 363 17:06:11 -462.339606 0.000000 Minimization converged after 363 steps. Maximum force component: 8.507767675637434e-09 eV/Angstrom Maximum stress component: 4.520579917245437e-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 5.31945973e-32 6.98206335e-01] [4.57937289e-01 0.00000000e+00 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 1.01516407e-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 0.00000000e+00 5.64889197e-01] [9.86500251e-01 5.00000000e-01 4.35110803e-01] [1.34997488e-02 5.00000000e-01 5.64889197e-01] [9.86122106e-01 0.00000000e+00 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 0.00000000e+00 4.48165324e-01] [3.73587575e-01 1.62426251e-32 5.51834676e-01] [1.26412425e-01 5.00000000e-01 4.48165324e-01] [8.73587575e-01 5.00000000e-01 5.51834676e-01] [1.56899417e-01 0.00000000e+00 9.47101251e-01] [8.43100583e-01 1.11668048e-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 2.43639377e-32 7.21421827e-01] [2.10189582e-01 0.00000000e+00 2.78578173e-01] [2.89810418e-01 5.00000000e-01 7.21421827e-01] [7.10189582e-01 5.00000000e-01 2.78578173e-01] [1.18834199e-01 0.00000000e+00 5.87233207e-01] [8.81165801e-01 0.00000000e+00 4.12766793e-01] [6.18834199e-01 5.00000000e-01 5.87233207e-01] [3.81165801e-01 5.00000000e-01 4.12766793e-01]] cellpar = Cell([[9.085512959132444, 1.5785388229192605e-17, 0.9824857552874111], [8.018442833989678e-18, 3.7943225133047163, 8.141438635668343e-18], [1.1964101566661196, 1.6732573381006403e-17, 9.33994234167834]]) forces = [[-1.23439432e-09 -1.24080831e-26 -6.58445389e-09] [ 1.23439432e-09 1.24080831e-26 6.58445389e-09] [-1.23439432e-09 -1.24080831e-26 -6.58445389e-09] [ 1.23439432e-09 1.24080831e-26 6.58445389e-09] [-1.35576369e-09 -1.56580418e-26 -8.50776768e-09] [ 1.35576369e-09 1.56580418e-26 8.50776768e-09] [-1.35576369e-09 -1.56580418e-26 -8.50776768e-09] [ 1.35576369e-09 1.56580418e-26 8.50776768e-09] [-3.89634169e-09 2.86412341e-27 5.63383919e-09] [ 3.89634169e-09 -2.86412341e-27 -5.63383919e-09] [-3.89634169e-09 2.86412341e-27 5.63383919e-09] [ 3.89634169e-09 -2.86412341e-27 -5.63383919e-09] [ 5.90990975e-09 1.04644641e-26 7.62557226e-10] [-5.90990975e-09 -1.04644641e-26 -7.62557226e-10] [ 5.90990975e-09 1.04644641e-26 7.62557226e-10] [-5.90990975e-09 -1.04644641e-26 -7.62557226e-10] [-7.03690168e-09 -1.76245862e-26 -4.15413051e-09] [ 7.03690168e-09 1.76245862e-26 4.15413051e-09] [-7.03690168e-09 -1.76245862e-26 -4.15413051e-09] [ 7.03690168e-09 1.76245862e-26 4.15413051e-09] [ 3.24199018e-09 5.12956725e-28 -2.86739029e-09] [-3.24199018e-09 -5.12956725e-28 2.86739029e-09] [ 3.24199018e-09 5.12956725e-28 -2.86739029e-09] [-3.24199018e-09 -5.12956725e-28 2.86739029e-09] [-2.85207276e-09 -8.65469346e-27 -2.63365900e-09] [ 2.85207276e-09 8.65469346e-27 2.63365900e-09] [-2.85207276e-09 -8.65469346e-27 -2.63365900e-09] [ 2.85207276e-09 8.65469346e-27 2.63365900e-09] [-5.87411575e-09 -7.65838990e-27 9.65955237e-10] [ 5.87411575e-09 7.65838990e-27 -9.65955237e-10] [-5.87411575e-09 -7.65838990e-27 9.65955237e-10] [ 5.87411575e-09 7.65838990e-27 -9.65955237e-10]] stress = [-9.83004206e-11 1.03609606e-10 4.52057992e-10 -1.04401077e-28 -3.04376144e-11 2.57057901e-28] energy per atom = -14.448112686165684 =============================================== ==== 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 17:06:16 -168.881598 43.716587 BFGS: 1 17:06:16 -188.197217 36.863453 BFGS: 2 17:06:16 -196.499368 35.003138 BFGS: 3 17:06:16 -202.450087 33.171835 BFGS: 4 17:06:16 -207.358930 31.499115 BFGS: 5 17:06:16 -211.841987 29.617479 BFGS: 6 17:06:17 -216.353392 27.805569 BFGS: 7 17:06:17 -220.985718 26.147996 BFGS: 8 17:06:17 -225.434642 24.373984 BFGS: 9 17:06:17 -229.854819 22.636064 BFGS: 10 17:06:18 -234.205471 20.983347 BFGS: 11 17:06:18 -238.251835 19.342850 BFGS: 12 17:06:18 -242.076331 17.935606 BFGS: 13 17:06:19 -245.562536 16.494160 BFGS: 14 17:06:19 -248.797860 15.254788 BFGS: 15 17:06:19 -251.714048 14.106672 BFGS: 16 17:06:19 -254.384993 13.031248 BFGS: 17 17:06:19 -256.809524 12.055253 BFGS: 18 17:06:19 -259.031592 11.121680 BFGS: 19 17:06:20 -261.042678 10.272161 BFGS: 20 17:06:20 -262.876958 9.457453 BFGS: 21 17:06:20 -264.532436 8.708757 BFGS: 22 17:06:20 -266.033577 7.983008 BFGS: 23 17:06:21 -267.386837 7.297972 BFGS: 24 17:06:21 -268.608036 6.633312 BFGS: 25 17:06:21 -269.704174 5.994718 BFGS: 26 17:06:21 -270.685748 5.371092 BFGS: 27 17:06:22 -271.558493 4.764042 BFGS: 28 17:06:22 -272.330061 4.170074 BFGS: 29 17:06:22 -273.007704 3.591571 BFGS: 30 17:06:22 -273.598954 3.030845 BFGS: 31 17:06:22 -274.113334 2.489425 BFGS: 32 17:06:23 -274.563227 2.103733 BFGS: 33 17:06:23 -274.960435 1.886971 BFGS: 34 17:06:23 -275.318977 1.697952 BFGS: 35 17:06:23 -275.653413 1.543365 BFGS: 36 17:06:24 -275.977873 1.503731 BFGS: 37 17:06:24 -276.304902 1.737744 BFGS: 38 17:06:24 -276.645484 2.040949 BFGS: 39 17:06:25 -276.955597 2.352180 BFGS: 40 17:06:25 -277.291531 2.663943 BFGS: 41 17:06:25 -277.693839 3.024293 BFGS: 42 17:06:26 -278.241731 3.468891 BFGS: 43 17:06:26 -279.082846 3.969831 BFGS: 44 17:06:26 -280.248830 4.570332 BFGS: 45 17:06:26 -281.879942 5.890778 BFGS: 46 17:06:26 -284.128707 7.548650 BFGS: 47 17:06:27 -287.110771 9.275837 BFGS: 48 17:06:27 -290.690031 9.793753 BFGS: 49 17:06:27 -293.767177 5.230882 BFGS: 50 17:06:27 -293.617246 17.731011 BFGS: 51 17:06:27 -295.767023 4.871258 BFGS: 52 17:06:27 -297.076910 4.975679 BFGS: 53 17:06:27 -298.349154 5.290993 BFGS: 54 17:06:28 -299.689371 5.509813 BFGS: 55 17:06:28 -301.220604 5.747079 BFGS: 56 17:06:28 -303.035035 7.634521 BFGS: 57 17:06:29 -305.155482 8.972588 BFGS: 58 17:06:29 -307.152422 5.677248 BFGS: 59 17:06:29 -307.334195 17.320718 BFGS: 60 17:06:30 -308.748230 5.400692 BFGS: 61 17:06:30 -309.361976 5.407254 BFGS: 62 17:06:30 -309.937143 5.362433 BFGS: 63 17:06:31 -310.477778 5.298641 BFGS: 64 17:06:31 -310.987932 5.225729 BFGS: 65 17:06:31 -311.472881 5.146834 BFGS: 66 17:06:31 -311.936765 5.060906 BFGS: 67 17:06:32 -312.383509 4.966373 BFGS: 68 17:06:32 -312.817138 4.868531 BFGS: 69 17:06:32 -313.240621 4.764829 BFGS: 70 17:06:33 -313.656891 4.657030 BFGS: 71 17:06:33 -314.069167 4.544609 BFGS: 72 17:06:33 -314.480104 4.427230 BFGS: 73 17:06:33 -314.892706 4.308314 BFGS: 74 17:06:34 -315.309605 4.183743 BFGS: 75 17:06:34 -315.732128 4.056319 BFGS: 76 17:06:34 -316.218369 3.939670 BFGS: 77 17:06:35 -316.816621 3.905727 BFGS: 78 17:06:35 -317.588519 3.825932 BFGS: 79 17:06:35 -318.592765 3.707531 BFGS: 80 17:06:36 -319.937151 3.641748 BFGS: 81 17:06:36 -321.837294 4.462522 BFGS: 82 17:06:36 -324.702598 6.247650 BFGS: 83 17:06:37 -328.254881 7.646374 BFGS: 84 17:06:37 -331.855855 5.473770 BFGS: 85 17:06:37 -332.765975 11.992185 BFGS: 86 17:06:37 -334.537874 4.380961 BFGS: 87 17:06:37 -335.454259 4.400192 BFGS: 88 17:06:38 -336.372789 4.433754 BFGS: 89 17:06:38 -337.271177 4.470570 BFGS: 90 17:06:38 -338.159338 4.504955 BFGS: 91 17:06:38 -339.027346 4.532757 BFGS: 92 17:06:38 -339.881766 4.555813 BFGS: 93 17:06:38 -340.713669 4.562665 BFGS: 94 17:06:39 -341.530158 4.556613 BFGS: 95 17:06:39 -342.325128 4.537312 BFGS: 96 17:06:39 -343.101702 4.498515 BFGS: 97 17:06:39 -343.853997 4.444180 BFGS: 98 17:06:39 -344.586157 4.445106 BFGS: 99 17:06:40 -345.291130 4.487136 BFGS: 100 17:06:40 -345.975437 4.499459 BFGS: 101 17:06:40 -346.631046 4.573429 BFGS: 102 17:06:40 -347.265373 4.665426 BFGS: 103 17:06:41 -347.871199 4.756533 BFGS: 104 17:06:41 -348.457105 4.850440 BFGS: 105 17:06:41 -349.014608 4.930748 BFGS: 106 17:06:41 -349.553853 5.003049 BFGS: 107 17:06:41 -350.068642 5.069398 BFGS: 108 17:06:42 -350.570127 5.128443 BFGS: 109 17:06:42 -351.053723 5.182935 BFGS: 110 17:06:42 -351.531949 5.229083 BFGS: 111 17:06:42 -352.002345 5.273348 BFGS: 112 17:06:43 -352.461388 5.304616 BFGS: 113 17:06:43 -352.903167 5.342502 BFGS: 114 17:06:44 -353.342988 5.364428 BFGS: 115 17:06:44 -353.778928 5.396822 BFGS: 116 17:06:44 -354.221786 5.418175 BFGS: 117 17:06:44 -354.669565 5.453539 BFGS: 118 17:06:45 -355.129194 5.482946 BFGS: 119 17:06:45 -355.599234 5.528254 BFGS: 120 17:06:45 -356.083896 5.576880 BFGS: 121 17:06:45 -356.579938 5.640189 BFGS: 122 17:06:46 -357.125696 5.703168 BFGS: 123 17:06:46 -357.736409 5.797088 BFGS: 124 17:06:46 -358.424879 5.893367 BFGS: 125 17:06:47 -359.208336 6.036957 BFGS: 126 17:06:47 -360.144863 6.201777 BFGS: 127 17:06:48 -361.272817 6.461839 BFGS: 128 17:06:48 -362.712961 6.790206 BFGS: 129 17:06:48 -364.406800 7.330097 BFGS: 130 17:06:48 -366.305450 7.835440 BFGS: 131 17:06:48 -368.111992 11.370627 BFGS: 132 17:06:48 -370.604506 10.500869 BFGS: 133 17:06:49 -373.298763 9.942297 BFGS: 134 17:06:49 -376.157280 10.516217 BFGS: 135 17:06:49 -379.203586 10.822133 BFGS: 136 17:06:50 -382.445711 10.493052 BFGS: 137 17:06:50 -385.711383 8.506974 BFGS: 138 17:06:50 -387.459333 8.519708 BFGS: 139 17:06:50 -388.354891 7.857353 BFGS: 140 17:06:51 -389.191333 6.113566 BFGS: 141 17:06:51 -389.990092 5.530754 BFGS: 142 17:06:51 -390.430976 3.663936 BFGS: 143 17:06:52 -390.747177 3.991091 BFGS: 144 17:06:52 -391.086520 2.091149 BFGS: 145 17:06:53 -391.454450 2.115524 BFGS: 146 17:06:53 -391.836122 2.539394 BFGS: 147 17:06:53 -392.222963 3.222602 BFGS: 148 17:06:54 -392.612460 3.853109 BFGS: 149 17:06:54 -393.004061 4.429685 BFGS: 150 17:06:54 -393.397008 4.970743 BFGS: 151 17:06:55 -393.792804 5.482068 BFGS: 152 17:06:55 -394.193283 5.993304 BFGS: 153 17:06:55 -394.599784 6.500940 BFGS: 154 17:06:55 -395.013947 7.014494 BFGS: 155 17:06:55 -395.438037 7.541911 BFGS: 156 17:06:56 -395.874100 8.091996 BFGS: 157 17:06:56 -396.322212 8.677193 BFGS: 158 17:06:56 -396.780543 9.295207 BFGS: 159 17:06:56 -397.250529 9.953247 BFGS: 160 17:06:56 -397.730153 10.648128 BFGS: 161 17:06:56 -398.217916 11.377506 BFGS: 162 17:06:57 -398.712962 12.136086 BFGS: 163 17:06:57 -399.213528 12.914455 BFGS: 164 17:06:57 -399.719817 13.708119 BFGS: 165 17:06:57 -400.229095 14.499762 BFGS: 166 17:06:58 -400.741317 15.283726 BFGS: 167 17:06:58 -401.255797 16.052617 BFGS: 168 17:06:58 -401.772435 16.796031 BFGS: 169 17:06:58 -402.291109 17.505831 BFGS: 170 17:06:58 -402.812175 18.176713 BFGS: 171 17:06:59 -403.336398 18.795326 BFGS: 172 17:06:59 -403.859744 19.351410 BFGS: 173 17:06:59 -404.389270 19.824808 BFGS: 174 17:06:59 -404.915011 20.171370 BFGS: 175 17:06:59 -405.461542 20.341165 BFGS: 176 17:06:59 -406.073236 20.250264 BFGS: 177 17:06:59 -407.019986 19.794104 BFGS: 178 17:06:59 -408.563352 18.847464 BFGS: 179 17:06:59 -410.454099 17.117034 BFGS: 180 17:06:59 -412.079118 15.174357 BFGS: 181 17:07:00 -413.357048 12.934793 BFGS: 182 17:07:00 -414.536805 10.738801 BFGS: 183 17:07:00 -415.535024 8.725018 BFGS: 184 17:07:00 -416.439078 7.968978 BFGS: 185 17:07:00 -417.250123 7.091565 BFGS: 186 17:07:00 -417.979864 6.502386 BFGS: 187 17:07:00 -418.651208 5.956950 BFGS: 188 17:07:00 -419.261313 5.568892 BFGS: 189 17:07:01 -419.821907 5.155071 BFGS: 190 17:07:01 -420.336075 4.725688 BFGS: 191 17:07:01 -420.804504 4.294393 BFGS: 192 17:07:02 -421.234105 3.860829 BFGS: 193 17:07:02 -421.624686 3.435479 BFGS: 194 17:07:02 -421.956588 3.052499 BFGS: 195 17:07:02 -422.223238 2.749170 BFGS: 196 17:07:03 -422.452265 2.637852 BFGS: 197 17:07:03 -422.651501 2.591179 BFGS: 198 17:07:03 -422.832293 2.526668 BFGS: 199 17:07:03 -422.998454 2.496867 BFGS: 200 17:07:04 -423.154717 2.456301 BFGS: 201 17:07:04 -423.302828 2.438418 BFGS: 202 17:07:04 -423.445496 2.411061 BFGS: 203 17:07:05 -423.583354 2.397428 BFGS: 204 17:07:05 -423.718010 2.377183 BFGS: 205 17:07:05 -423.849625 2.366303 BFGS: 206 17:07:05 -423.979283 2.349354 BFGS: 207 17:07:05 -424.107237 2.341310 BFGS: 208 17:07:05 -424.233715 2.325845 BFGS: 209 17:07:05 -424.359127 2.314263 BFGS: 210 17:07:05 -424.483783 2.302296 BFGS: 211 17:07:05 -424.607647 2.289535 BFGS: 212 17:07:06 -424.731090 2.276394 BFGS: 213 17:07:06 -424.854183 2.264584 BFGS: 214 17:07:06 -424.977091 2.252297 BFGS: 215 17:07:06 -425.099698 2.239154 BFGS: 216 17:07:06 -425.222438 2.226979 BFGS: 217 17:07:06 -425.345193 2.215286 BFGS: 218 17:07:06 -425.468057 2.203205 BFGS: 219 17:07:06 -425.591081 2.209257 BFGS: 220 17:07:06 -425.714361 2.252583 BFGS: 221 17:07:06 -425.837866 2.294698 BFGS: 222 17:07:06 -425.961513 2.334099 BFGS: 223 17:07:07 -426.085483 2.371036 BFGS: 224 17:07:07 -426.209712 2.405829 BFGS: 225 17:07:07 -426.334632 2.438134 BFGS: 226 17:07:08 -426.459699 2.471138 BFGS: 227 17:07:08 -426.585099 2.499946 BFGS: 228 17:07:08 -426.710694 2.525630 BFGS: 229 17:07:08 -426.836476 2.549366 BFGS: 230 17:07:09 -426.962579 2.569357 BFGS: 231 17:07:09 -427.088648 2.587584 BFGS: 232 17:07:10 -427.214964 2.602420 BFGS: 233 17:07:10 -427.341128 2.616628 BFGS: 234 17:07:10 -427.467576 2.626487 BFGS: 235 17:07:10 -427.593910 2.634211 BFGS: 236 17:07:11 -427.720347 2.638169 BFGS: 237 17:07:11 -427.846532 2.640319 BFGS: 238 17:07:12 -427.972738 2.638399 BFGS: 239 17:07:12 -428.098554 2.634934 BFGS: 240 17:07:12 -428.224313 2.627139 BFGS: 241 17:07:13 -428.349590 2.617893 BFGS: 242 17:07:13 -428.474675 2.604128 BFGS: 243 17:07:14 -428.599121 2.587032 BFGS: 244 17:07:14 -428.723352 2.567545 BFGS: 245 17:07:14 -428.846740 2.549079 BFGS: 246 17:07:14 -428.969865 2.521925 BFGS: 247 17:07:15 -429.091992 2.493154 BFGS: 248 17:07:15 -429.214075 2.458941 BFGS: 249 17:07:15 -429.334447 2.428040 BFGS: 250 17:07:15 -429.454454 2.388510 BFGS: 251 17:07:15 -429.573358 2.348786 BFGS: 252 17:07:15 -429.691654 2.302686 BFGS: 253 17:07:16 -429.808778 2.256292 BFGS: 254 17:07:16 -429.925068 2.204953 BFGS: 255 17:07:17 -430.040073 2.165163 BFGS: 256 17:07:17 -430.154131 2.142636 BFGS: 257 17:07:17 -430.266839 2.119180 BFGS: 258 17:07:18 -430.378552 2.094570 BFGS: 259 17:07:18 -430.488721 2.063908 BFGS: 260 17:07:18 -430.597737 2.030475 BFGS: 261 17:07:18 -430.705152 1.994565 BFGS: 262 17:07:18 -430.811451 1.956715 BFGS: 263 17:07:19 -430.916244 1.914741 BFGS: 264 17:07:19 -431.019763 1.871602 BFGS: 265 17:07:20 -431.121552 1.825568 BFGS: 266 17:07:20 -431.222346 1.779975 BFGS: 267 17:07:20 -431.321616 1.764212 BFGS: 268 17:07:20 -431.419420 1.740987 BFGS: 269 17:07:20 -431.515347 1.720625 BFGS: 270 17:07:20 -431.608114 1.686994 BFGS: 271 17:07:20 -431.696432 1.655204 BFGS: 272 17:07:20 -431.781733 1.609667 BFGS: 273 17:07:21 -431.863118 1.564873 BFGS: 274 17:07:21 -431.941771 1.506592 BFGS: 275 17:07:21 -432.017430 1.446310 BFGS: 276 17:07:21 -432.092061 1.368452 BFGS: 277 17:07:21 -432.163808 1.292988 BFGS: 278 17:07:21 -432.235257 1.250523 BFGS: 279 17:07:21 -432.305329 1.299287 BFGS: 280 17:07:21 -432.376202 1.352187 BFGS: 281 17:07:21 -432.447012 1.390087 BFGS: 282 17:07:22 -432.519908 1.423794 BFGS: 283 17:07:22 -432.594372 1.440523 BFGS: 284 17:07:22 -432.672572 1.449789 BFGS: 285 17:07:22 -432.754895 1.436757 BFGS: 286 17:07:22 -432.844280 1.412709 BFGS: 287 17:07:22 -432.933480 1.369338 BFGS: 288 17:07:22 -433.016388 1.321647 BFGS: 289 17:07:23 -433.095056 1.260995 BFGS: 290 17:07:23 -433.171527 1.201386 BFGS: 291 17:07:23 -433.246476 1.153708 BFGS: 292 17:07:24 -433.320716 1.214853 BFGS: 293 17:07:24 -433.394530 1.267063 BFGS: 294 17:07:25 -433.468318 1.317125 BFGS: 295 17:07:25 -433.542086 1.361669 BFGS: 296 17:07:25 -433.616251 1.417599 BFGS: 297 17:07:25 -433.690455 1.489703 BFGS: 298 17:07:26 -433.764943 1.555363 BFGS: 299 17:07:26 -433.839462 1.614406 BFGS: 300 17:07:26 -433.914121 1.669614 BFGS: 301 17:07:26 -433.988749 1.718462 BFGS: 302 17:07:27 -434.063408 1.764808 BFGS: 303 17:07:27 -434.137944 1.802869 BFGS: 304 17:07:27 -434.212378 1.844493 BFGS: 305 17:07:27 -434.286314 1.878189 BFGS: 306 17:07:27 -434.359968 1.906590 BFGS: 307 17:07:27 -434.432856 1.927054 BFGS: 308 17:07:27 -434.505009 1.946787 BFGS: 309 17:07:27 -434.576208 1.951874 BFGS: 310 17:07:27 -434.646155 1.957000 BFGS: 311 17:07:27 -434.714825 1.960595 BFGS: 312 17:07:28 -434.781992 1.951972 BFGS: 313 17:07:28 -434.847915 1.935613 BFGS: 314 17:07:28 -434.911616 1.916763 BFGS: 315 17:07:28 -434.973468 1.891638 BFGS: 316 17:07:28 -435.033340 1.854641 BFGS: 317 17:07:28 -435.090887 1.809968 BFGS: 318 17:07:29 -435.146063 1.754719 BFGS: 319 17:07:29 -435.198965 1.690251 BFGS: 320 17:07:29 -435.249221 1.617825 BFGS: 321 17:07:30 -435.296912 1.531579 BFGS: 322 17:07:30 -435.342094 1.430700 BFGS: 323 17:07:30 -435.384832 1.317792 BFGS: 324 17:07:30 -435.425330 1.188059 BFGS: 325 17:07:30 -435.463742 1.051089 BFGS: 326 17:07:30 -435.500555 0.921007 BFGS: 327 17:07:30 -435.536970 0.860943 BFGS: 328 17:07:30 -435.573673 0.783085 BFGS: 329 17:07:31 -435.603393 0.692286 BFGS: 330 17:07:31 -435.630905 0.583688 BFGS: 331 17:07:31 -435.658326 0.463052 BFGS: 332 17:07:32 -435.684433 0.325185 BFGS: 333 17:07:32 -435.704901 0.258434 BFGS: 334 17:07:32 -435.717713 0.191858 BFGS: 335 17:07:33 -435.723553 0.106722 BFGS: 336 17:07:33 -435.724364 0.067725 BFGS: 337 17:07:33 -435.724828 0.054545 BFGS: 338 17:07:33 -435.724956 0.047860 BFGS: 339 17:07:33 -435.725073 0.031575 BFGS: 340 17:07:34 -435.725158 0.032809 BFGS: 341 17:07:34 -435.725210 0.035727 BFGS: 342 17:07:34 -435.725254 0.033984 BFGS: 343 17:07:34 -435.725309 0.027776 BFGS: 344 17:07:34 -435.725373 0.028100 BFGS: 345 17:07:34 -435.725452 0.039842 BFGS: 346 17:07:35 -435.725571 0.048119 BFGS: 347 17:07:35 -435.725772 0.057921 BFGS: 348 17:07:35 -435.726075 0.050631 BFGS: 349 17:07:35 -435.726415 0.056839 BFGS: 350 17:07:35 -435.726693 0.073811 BFGS: 351 17:07:36 -435.726843 0.066050 BFGS: 352 17:07:36 -435.727186 0.091213 BFGS: 353 17:07:36 -435.727458 0.106661 BFGS: 354 17:07:37 -435.728154 0.117508 BFGS: 355 17:07:37 -435.728793 0.116200 BFGS: 356 17:07:37 -435.729330 0.087265 BFGS: 357 17:07:37 -435.729618 0.067994 BFGS: 358 17:07:38 -435.729756 0.036949 BFGS: 359 17:07:38 -435.729803 0.022088 BFGS: 360 17:07:38 -435.729831 0.015518 BFGS: 361 17:07:39 -435.729853 0.015007 BFGS: 362 17:07:39 -435.729875 0.019930 BFGS: 363 17:07:39 -435.729893 0.020085 BFGS: 364 17:07:40 -435.729905 0.013775 BFGS: 365 17:07:40 -435.729911 0.005753 BFGS: 366 17:07:40 -435.729913 0.002854 BFGS: 367 17:07:40 -435.729914 0.000917 BFGS: 368 17:07:41 -435.729914 0.000308 BFGS: 369 17:07:41 -435.729914 0.000199 BFGS: 370 17:07:42 -435.729914 0.000090 BFGS: 371 17:07:42 -435.729914 0.000032 BFGS: 372 17:07:42 -435.729914 0.000009 BFGS: 373 17:07:42 -435.729914 0.000002 BFGS: 374 17:07:43 -435.729914 0.000001 BFGS: 375 17:07:43 -435.729914 0.000000 BFGS: 376 17:07:43 -435.729914 0.000000 BFGS: 377 17:07:43 -435.729914 0.000000 BFGS: 378 17:07:44 -435.729914 0.000000 Minimization converged after 378 steps. Maximum force component: 9.258163986058185e-09 eV/Angstrom Maximum stress component: 1.7767230689038765e-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 3.89047790e-32 3.98884107e-01] [4.18276711e-01 6.01255676e-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 3.89047790e-32 8.38096105e-01] [9.83762025e-02 8.84199523e-33 1.61903895e-01] [4.01623797e-01 5.00000000e-01 8.38096105e-01] [5.98376203e-01 5.00000000e-01 1.61903895e-01] [6.69703038e-01 5.12835724e-32 4.83839323e-01] [3.30296962e-01 4.42099762e-32 5.16160677e-01] [1.69703038e-01 5.00000000e-01 4.83839323e-01] [8.30296962e-01 5.00000000e-01 5.16160677e-01] [7.74042830e-01 1.76839905e-32 8.87770700e-01] [2.25957170e-01 0.00000000e+00 1.12229300e-01] [2.74042830e-01 5.00000000e-01 8.87770700e-01] [7.25957170e-01 5.00000000e-01 1.12229300e-01] [5.43933823e-01 6.18939666e-32 5.35988327e-01] [4.56066177e-01 3.71363800e-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 3.44837814e-32 3.42281291e-01] [7.85615389e-01 7.95779571e-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 1.98944893e-32 7.66965512e-02] [1.42327863e-01 1.02567145e-31 9.23303449e-01] [3.57672137e-01 5.00000000e-01 7.66965512e-02] [6.42327863e-01 5.00000000e-01 9.23303449e-01] [9.36710255e-01 8.13463561e-32 3.52536412e-01] [6.32897450e-02 5.65887695e-32 6.47463588e-01] [4.36710255e-01 5.00000000e-01 3.52536412e-01] [5.63289745e-01 5.00000000e-01 6.47463588e-01]] cellpar = Cell([[10.3713958970531, 6.0414421481515366e-18, 1.0534080212679064], [-1.2407957604713847e-18, 3.48505945758457, -3.735424178310435e-17], [1.2167615578293698, -7.834990963051817e-17, 9.580662875584324]]) forces = [[ 9.25816399e-09 5.28760371e-26 -4.73963240e-09] [-9.25816399e-09 -5.28760371e-26 4.73963240e-09] [ 9.25816399e-09 5.28760371e-26 -4.73963240e-09] [-9.25816399e-09 -5.28760371e-26 4.73963240e-09] [-7.17002302e-09 -7.05785275e-26 7.21481388e-09] [ 7.17002302e-09 7.05785275e-26 -7.21481388e-09] [-7.17002302e-09 -7.05785275e-26 7.21481388e-09] [ 7.17002302e-09 7.05785275e-26 -7.21481388e-09] [-1.38047998e-09 3.96023364e-26 -4.97367647e-09] [ 1.38047998e-09 -3.96023364e-26 4.97367647e-09] [-1.38047998e-09 3.96023364e-26 -4.97367647e-09] [ 1.38047998e-09 -3.96023364e-26 4.97367647e-09] [ 4.28766190e-10 7.50173662e-27 -8.23939366e-10] [-4.28766190e-10 -7.50173662e-27 8.23939366e-10] [ 4.28766190e-10 7.50173662e-27 -8.23939366e-10] [-4.28766190e-10 -7.50173662e-27 8.23939366e-10] [-1.25830674e-11 2.32522003e-27 -2.80299956e-10] [ 1.25830674e-11 -2.32522003e-27 2.80299956e-10] [-1.25830674e-11 2.32522003e-27 -2.80299956e-10] [ 1.25830674e-11 -2.32522003e-27 2.80299956e-10] [-1.49699594e-10 -2.82286785e-26 3.35110652e-09] [ 1.49699594e-10 2.82286785e-26 -3.35110652e-09] [-1.49699594e-10 -2.82286785e-26 3.35110652e-09] [ 1.49699594e-10 2.82286785e-26 -3.35110652e-09] [-6.05957802e-11 -2.21024134e-26 2.63353558e-09] [ 6.05957802e-11 2.21024134e-26 -2.63353558e-09] [-6.05957802e-11 -2.21024134e-26 2.63353558e-09] [ 6.05957802e-11 2.21024134e-26 -2.63353558e-09] [-8.09569179e-09 -1.43814014e-27 -1.21434748e-09] [ 8.09569179e-09 1.43814014e-27 1.21434748e-09] [-8.09569179e-09 -1.43814014e-27 -1.21434748e-09] [ 8.09569179e-09 1.43814014e-27 1.21434748e-09]] stress = [-8.07224434e-11 -2.96995689e-12 -1.77672307e-10 1.43765687e-29 6.78536983e-11 -2.48877877e-29] energy per atom = -13.616559803012647 =============================================== 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