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 18:13:53 -138.637270 78.3702 BFGS: 1 18:13:53 -175.723825 32.4364 BFGS: 2 18:13:53 -190.835208 29.0774 BFGS: 3 18:13:53 -196.729490 27.4673 BFGS: 4 18:13:53 -201.414326 25.5004 BFGS: 5 18:13:53 -205.650558 23.8953 BFGS: 6 18:13:53 -209.865070 22.8558 BFGS: 7 18:13:53 -213.938519 21.7616 BFGS: 8 18:13:53 -217.807258 20.5466 BFGS: 9 18:13:53 -221.704444 19.5016 BFGS: 10 18:13:53 -225.665520 18.3386 BFGS: 11 18:13:53 -229.694884 17.2775 BFGS: 12 18:13:53 -233.707393 16.1165 BFGS: 13 18:13:54 -237.737002 14.9960 BFGS: 14 18:13:54 -241.675614 13.8804 BFGS: 15 18:13:54 -245.434118 12.7977 BFGS: 16 18:13:54 -248.931104 11.7810 BFGS: 17 18:13:54 -252.095283 10.8352 BFGS: 18 18:13:54 -254.935293 9.9880 BFGS: 19 18:13:54 -257.459040 9.2172 BFGS: 20 18:13:54 -259.746009 8.5394 BFGS: 21 18:13:54 -261.840967 7.9134 BFGS: 22 18:13:54 -263.841128 7.3523 BFGS: 23 18:13:54 -265.811001 6.8142 BFGS: 24 18:13:54 -267.834323 6.9023 BFGS: 25 18:13:56 -270.094477 7.3388 BFGS: 26 18:13:56 -272.937143 8.2109 BFGS: 27 18:13:56 -276.276406 9.2249 BFGS: 28 18:13:57 -279.891845 8.9160 BFGS: 29 18:13:57 -282.623054 4.9027 BFGS: 30 18:13:57 -283.652206 4.3371 BFGS: 31 18:13:58 -284.409794 4.1587 BFGS: 32 18:13:58 -285.027342 3.8078 BFGS: 33 18:13:58 -285.614479 3.4285 BFGS: 34 18:13:59 -286.181052 3.3552 BFGS: 35 18:13:59 -286.748034 3.4242 BFGS: 36 18:14:00 -287.322493 3.5565 BFGS: 37 18:14:00 -287.913225 3.7159 BFGS: 38 18:14:01 -288.519624 3.9277 BFGS: 39 18:14:01 -289.265816 4.2849 BFGS: 40 18:14:02 -290.344181 4.8462 BFGS: 41 18:14:02 -291.787443 5.6534 BFGS: 42 18:14:02 -293.783448 7.5903 BFGS: 43 18:14:03 -296.430029 9.7821 BFGS: 44 18:14:03 -299.679015 11.3199 BFGS: 45 18:14:04 -302.884537 9.7085 BFGS: 46 18:14:04 -304.596266 5.1608 BFGS: 47 18:14:04 -305.861594 6.7807 BFGS: 48 18:14:04 -307.160389 8.6288 BFGS: 49 18:14:05 -308.822959 10.9892 BFGS: 50 18:14:05 -310.909005 13.2151 BFGS: 51 18:14:06 -312.982539 14.6263 BFGS: 52 18:14:06 -314.526333 13.7632 BFGS: 53 18:14:07 -315.174161 10.6673 BFGS: 54 18:14:07 -315.720686 9.5455 BFGS: 55 18:14:08 -316.205860 8.6907 BFGS: 56 18:14:08 -316.644548 8.2573 BFGS: 57 18:14:09 -317.063130 7.6897 BFGS: 58 18:14:09 -317.455802 7.3811 BFGS: 59 18:14:10 -317.843753 6.9369 BFGS: 60 18:14:10 -318.222329 6.6288 BFGS: 61 18:14:10 -318.603041 6.2586 BFGS: 62 18:14:11 -318.983943 5.9388 BFGS: 63 18:14:11 -319.369744 5.6106 BFGS: 64 18:14:12 -319.748242 5.3143 BFGS: 65 18:14:12 -320.110157 5.0399 BFGS: 66 18:14:13 -320.459876 4.7882 BFGS: 67 18:14:13 -320.801032 4.5624 BFGS: 68 18:14:14 -321.136330 4.3535 BFGS: 69 18:14:14 -321.467604 4.1624 BFGS: 70 18:14:15 -321.796659 3.9853 BFGS: 71 18:14:17 -322.124709 3.8227 BFGS: 72 18:14:17 -322.452548 3.6716 BFGS: 73 18:14:18 -322.780884 3.5719 BFGS: 74 18:14:18 -323.109868 3.6284 BFGS: 75 18:14:19 -323.441372 3.6849 BFGS: 76 18:14:19 -323.777372 3.7417 BFGS: 77 18:14:20 -324.119243 3.8013 BFGS: 78 18:14:21 -324.467716 3.8642 BFGS: 79 18:14:22 -324.823689 3.9270 BFGS: 80 18:14:22 -325.187291 3.9909 BFGS: 81 18:14:23 -325.558840 4.0583 BFGS: 82 18:14:23 -325.938583 4.1289 BFGS: 83 18:14:24 -326.327008 4.1997 BFGS: 84 18:14:24 -326.723331 4.2690 BFGS: 85 18:14:25 -327.126769 4.3406 BFGS: 86 18:14:26 -327.536811 4.4113 BFGS: 87 18:14:26 -327.953103 4.4873 BFGS: 88 18:14:27 -328.374715 4.5575 BFGS: 89 18:14:28 -328.801048 4.6280 BFGS: 90 18:14:29 -329.231342 4.6972 BFGS: 91 18:14:29 -329.664894 4.7659 BFGS: 92 18:14:30 -330.101105 4.8346 BFGS: 93 18:14:31 -330.539474 4.8986 BFGS: 94 18:14:32 -330.979485 4.9649 BFGS: 95 18:14:33 -331.419999 5.0298 BFGS: 96 18:14:33 -331.860414 5.0911 BFGS: 97 18:14:34 -332.300028 5.1507 BFGS: 98 18:14:34 -332.738301 5.2077 BFGS: 99 18:14:35 -333.174780 5.2624 BFGS: 100 18:14:35 -333.609067 5.3171 BFGS: 101 18:14:36 -334.040867 5.3694 BFGS: 102 18:14:36 -334.469944 5.4165 BFGS: 103 18:14:37 -334.896093 5.4630 BFGS: 104 18:14:37 -335.319144 5.5075 BFGS: 105 18:14:38 -335.739086 5.5537 BFGS: 106 18:14:38 -336.156247 5.5968 BFGS: 107 18:14:39 -336.570241 5.6377 BFGS: 108 18:14:40 -336.981324 5.6763 BFGS: 109 18:14:40 -337.389605 5.7172 BFGS: 110 18:14:41 -337.795390 5.7536 BFGS: 111 18:14:41 -338.198872 5.7894 BFGS: 112 18:14:42 -338.600338 5.8253 BFGS: 113 18:14:43 -339.000075 5.8610 BFGS: 114 18:14:44 -339.398415 5.8971 BFGS: 115 18:14:44 -339.795883 5.9333 BFGS: 116 18:14:45 -340.193280 5.9733 BFGS: 117 18:14:46 -340.590529 6.0120 BFGS: 118 18:14:47 -340.987924 6.0525 BFGS: 119 18:14:48 -341.386021 6.0944 BFGS: 120 18:14:48 -341.785491 6.1405 BFGS: 121 18:14:49 -342.187218 6.1871 BFGS: 122 18:14:49 -342.592048 6.2379 BFGS: 123 18:14:50 -343.000575 6.2908 BFGS: 124 18:14:50 -343.414061 6.3488 BFGS: 125 18:14:51 -343.833902 6.4109 BFGS: 126 18:14:52 -344.261864 6.4811 BFGS: 127 18:14:53 -344.700148 6.5561 BFGS: 128 18:14:54 -345.151118 6.6388 BFGS: 129 18:14:54 -345.618282 6.7323 BFGS: 130 18:14:55 -346.106048 6.8365 BFGS: 131 18:14:55 -346.620236 6.9569 BFGS: 132 18:14:56 -347.169511 7.0919 BFGS: 133 18:14:57 -347.764939 7.2482 BFGS: 134 18:14:57 -348.423825 7.4282 BFGS: 135 18:14:58 -349.172509 7.6436 BFGS: 136 18:14:58 -350.052894 7.8895 BFGS: 137 18:14:59 -351.125346 8.1861 BFGS: 138 18:15:00 -352.472902 8.5288 BFGS: 139 18:15:01 -354.201501 8.8931 BFGS: 140 18:15:01 -356.408978 9.2065 BFGS: 141 18:15:02 -358.913442 9.1818 BFGS: 142 18:15:03 -360.628812 8.7919 BFGS: 143 18:15:03 -361.889184 8.4476 BFGS: 144 18:15:04 -362.967435 8.1185 BFGS: 145 18:15:04 -363.790401 7.8532 BFGS: 146 18:15:05 -364.435890 7.6685 BFGS: 147 18:15:05 -364.997620 7.5356 BFGS: 148 18:15:06 -365.515117 7.4239 BFGS: 149 18:15:06 -366.004512 7.3243 BFGS: 150 18:15:07 -366.473770 7.2290 BFGS: 151 18:15:07 -366.927473 7.1364 BFGS: 152 18:15:08 -367.368810 7.0479 BFGS: 153 18:15:08 -367.799815 6.9583 BFGS: 154 18:15:08 -368.222032 6.8675 BFGS: 155 18:15:09 -368.636693 6.7776 BFGS: 156 18:15:09 -369.044814 6.6862 BFGS: 157 18:15:09 -369.447247 6.5958 BFGS: 158 18:15:10 -369.844868 6.5067 BFGS: 159 18:15:10 -370.238086 6.4164 BFGS: 160 18:15:11 -370.627267 6.3234 BFGS: 161 18:15:11 -371.013037 6.2303 BFGS: 162 18:15:11 -371.395670 6.1333 BFGS: 163 18:15:12 -371.775421 6.0347 BFGS: 164 18:15:12 -372.152793 5.9393 BFGS: 165 18:15:12 -372.528059 5.8418 BFGS: 166 18:15:13 -372.901596 5.7410 BFGS: 167 18:15:13 -373.273494 5.6362 BFGS: 168 18:15:13 -373.643958 5.5311 BFGS: 169 18:15:14 -374.013281 5.4250 BFGS: 170 18:15:15 -374.381698 5.3162 BFGS: 171 18:15:15 -374.749367 5.2049 BFGS: 172 18:15:15 -375.116454 5.0922 BFGS: 173 18:15:15 -375.483184 4.9776 BFGS: 174 18:15:16 -375.849752 4.8612 BFGS: 175 18:15:16 -376.216414 4.7442 BFGS: 176 18:15:17 -376.583495 4.6285 BFGS: 177 18:15:17 -376.951099 4.5052 BFGS: 178 18:15:18 -377.319309 4.3789 BFGS: 179 18:15:18 -377.688464 4.2528 BFGS: 180 18:15:19 -378.058659 4.1240 BFGS: 181 18:15:19 -378.429968 3.9941 BFGS: 182 18:15:20 -378.802438 3.8559 BFGS: 183 18:15:21 -379.176352 3.7174 BFGS: 184 18:15:21 -379.551924 3.5735 BFGS: 185 18:15:22 -379.929239 3.4273 BFGS: 186 18:15:22 -380.308430 3.2766 BFGS: 187 18:15:23 -380.689727 3.1272 BFGS: 188 18:15:23 -381.073279 2.9725 BFGS: 189 18:15:23 -381.459154 2.8135 BFGS: 190 18:15:24 -381.847539 2.8748 BFGS: 191 18:15:24 -382.238130 2.9746 BFGS: 192 18:15:24 -382.631178 3.0800 BFGS: 193 18:15:25 -383.026350 3.1868 BFGS: 194 18:15:25 -383.423405 3.2943 BFGS: 195 18:15:25 -383.823904 3.4030 BFGS: 196 18:15:26 -384.226843 3.5127 BFGS: 197 18:15:26 -384.632031 3.6241 BFGS: 198 18:15:27 -385.039356 3.7356 BFGS: 199 18:15:27 -385.448611 3.8501 BFGS: 200 18:15:27 -385.858637 3.9634 BFGS: 201 18:15:28 -386.269278 4.0775 BFGS: 202 18:15:28 -386.680477 4.1935 BFGS: 203 18:15:28 -387.092077 4.3090 BFGS: 204 18:15:29 -387.503927 4.4241 BFGS: 205 18:15:29 -387.916037 4.5399 BFGS: 206 18:15:29 -388.328360 4.6555 BFGS: 207 18:15:30 -388.740840 4.7711 BFGS: 208 18:15:30 -389.153371 4.8863 BFGS: 209 18:15:31 -389.565943 5.0009 BFGS: 210 18:15:31 -389.978560 5.1158 BFGS: 211 18:15:31 -390.391046 5.2296 BFGS: 212 18:15:32 -390.803564 5.3441 BFGS: 213 18:15:32 -391.215856 5.4560 BFGS: 214 18:15:32 -391.627952 5.5692 BFGS: 215 18:15:33 -392.039845 5.6794 BFGS: 216 18:15:33 -392.451490 5.7899 BFGS: 217 18:15:33 -392.863034 5.8962 BFGS: 218 18:15:34 -393.274349 6.0061 BFGS: 219 18:15:34 -393.685836 6.1119 BFGS: 220 18:15:34 -394.097184 6.2167 BFGS: 221 18:15:35 -394.508560 6.3190 BFGS: 222 18:15:35 -394.919815 6.4205 BFGS: 223 18:15:35 -395.331081 6.5202 BFGS: 224 18:15:35 -395.742517 6.6171 BFGS: 225 18:15:36 -396.154051 6.7150 BFGS: 226 18:15:36 -396.565588 6.8113 BFGS: 227 18:15:37 -396.977354 7.1340 BFGS: 228 18:15:37 -397.389359 7.4728 BFGS: 229 18:15:37 -397.801796 7.7986 BFGS: 230 18:15:38 -398.214863 8.1358 BFGS: 231 18:15:38 -398.628719 8.4679 BFGS: 232 18:15:38 -399.043358 8.8069 BFGS: 233 18:15:39 -399.458860 9.1412 BFGS: 234 18:15:39 -399.875526 9.4782 BFGS: 235 18:15:39 -400.293284 9.8131 BFGS: 236 18:15:40 -400.712036 10.1529 BFGS: 237 18:15:40 -401.131720 10.4915 BFGS: 238 18:15:40 -401.552320 10.8329 BFGS: 239 18:15:41 -401.973784 11.1748 BFGS: 240 18:15:41 -402.396154 11.5166 BFGS: 241 18:15:41 -402.819159 11.8618 BFGS: 242 18:15:42 -403.242715 12.2056 BFGS: 243 18:15:42 -403.666739 12.5517 BFGS: 244 18:15:43 -404.090993 12.8981 BFGS: 245 18:15:43 -404.515341 13.2464 BFGS: 246 18:15:43 -404.940123 13.5941 BFGS: 247 18:15:44 -405.364879 13.9402 BFGS: 248 18:15:44 -405.789437 14.2921 BFGS: 249 18:15:45 -406.213641 14.6396 BFGS: 250 18:15:45 -406.637289 14.9946 BFGS: 251 18:15:46 -407.060477 15.3426 BFGS: 252 18:15:46 -407.482655 15.6963 BFGS: 253 18:15:47 -407.903938 16.0501 BFGS: 254 18:15:47 -408.324054 16.3984 BFGS: 255 18:15:47 -408.743186 16.7519 BFGS: 256 18:15:48 -409.160842 17.0897 BFGS: 257 18:15:48 -409.577420 17.4384 BFGS: 258 18:15:48 -409.992319 17.7668 BFGS: 259 18:15:48 -410.406276 18.1022 BFGS: 260 18:15:49 -410.818197 18.4126 BFGS: 261 18:15:49 -411.229115 18.7371 BFGS: 262 18:15:49 -411.637623 19.0226 BFGS: 263 18:15:50 -412.044866 19.3176 BFGS: 264 18:15:50 -412.449189 19.5760 BFGS: 265 18:15:50 -412.851683 19.8486 BFGS: 266 18:15:51 -413.250411 20.0728 BFGS: 267 18:15:51 -413.646427 20.3053 BFGS: 268 18:15:51 -414.037838 20.4940 BFGS: 269 18:15:52 -414.425025 20.6896 BFGS: 270 18:15:52 -414.806501 20.8466 BFGS: 271 18:15:53 -415.182825 21.0004 BFGS: 272 18:15:53 -415.552354 21.1890 BFGS: 273 18:15:54 -415.916033 21.3976 BFGS: 274 18:15:54 -416.273057 21.5304 BFGS: 275 18:15:55 -416.624869 21.6142 BFGS: 276 18:15:55 -416.971550 21.6288 BFGS: 277 18:15:55 -417.314846 21.6058 BFGS: 278 18:15:56 -417.655640 21.6015 BFGS: 279 18:15:56 -417.996332 21.6309 BFGS: 280 18:15:57 -418.338323 21.6416 BFGS: 281 18:15:57 -418.684011 21.6388 BFGS: 282 18:15:58 -419.035443 21.6115 BFGS: 283 18:15:58 -419.395252 21.5637 BFGS: 284 18:15:58 -419.765544 21.4808 BFGS: 285 18:15:59 -420.147887 21.3747 BFGS: 286 18:15:59 -420.544495 21.2405 BFGS: 287 18:15:59 -420.957679 21.0796 BFGS: 288 18:16:00 -421.389575 20.8752 BFGS: 289 18:16:00 -421.841114 20.6433 BFGS: 290 18:16:01 -422.314176 20.3677 BFGS: 291 18:16:01 -422.808136 20.0690 BFGS: 292 18:16:02 -423.306045 19.7352 BFGS: 293 18:16:02 -423.810666 19.3982 BFGS: 294 18:16:03 -424.321024 19.0361 BFGS: 295 18:16:03 -424.839256 18.6750 BFGS: 296 18:16:04 -425.363608 18.3008 BFGS: 297 18:16:04 -425.894689 17.9299 BFGS: 298 18:16:04 -426.430897 17.5560 BFGS: 299 18:16:05 -426.973117 17.1828 BFGS: 300 18:16:05 -427.519630 16.8178 BFGS: 301 18:16:06 -428.070907 16.4639 BFGS: 302 18:16:06 -428.625655 16.1135 BFGS: 303 18:16:06 -429.184857 15.7681 BFGS: 304 18:16:06 -429.746900 15.4304 BFGS: 305 18:16:06 -430.313585 15.0981 BFGS: 306 18:16:07 -430.882336 14.7703 BFGS: 307 18:16:07 -431.455949 14.4529 BFGS: 308 18:16:07 -432.032108 14.1313 BFGS: 309 18:16:08 -432.613497 13.8121 BFGS: 310 18:16:08 -433.196048 13.4979 BFGS: 311 18:16:08 -433.784698 13.1975 BFGS: 312 18:16:09 -434.373538 12.8842 BFGS: 313 18:16:09 -434.968973 12.5977 BFGS: 314 18:16:10 -435.563623 12.2804 BFGS: 315 18:16:10 -436.164963 12.0041 BFGS: 316 18:16:11 -436.763519 11.6956 BFGS: 317 18:16:11 -437.369319 11.4222 BFGS: 318 18:16:11 -437.971888 11.1203 BFGS: 319 18:16:12 -438.580017 10.8557 BFGS: 320 18:16:12 -439.186378 10.5686 BFGS: 321 18:16:12 -439.796084 10.3086 BFGS: 322 18:16:13 -440.404900 10.0970 BFGS: 323 18:16:13 -441.015615 10.0676 BFGS: 324 18:16:13 -441.626973 10.0638 BFGS: 325 18:16:14 -442.238513 10.0220 BFGS: 326 18:16:14 -442.850761 10.0109 BFGS: 327 18:16:14 -443.463055 9.9612 BFGS: 328 18:16:14 -444.075552 9.9361 BFGS: 329 18:16:15 -444.687512 9.8848 BFGS: 330 18:16:15 -445.299147 9.8471 BFGS: 331 18:16:15 -445.910914 9.7903 BFGS: 332 18:16:16 -446.522627 9.7387 BFGS: 333 18:16:16 -447.131805 9.6745 BFGS: 334 18:16:16 -447.741151 9.6144 BFGS: 335 18:16:16 -448.349388 9.5350 BFGS: 336 18:16:17 -448.957194 9.4565 BFGS: 337 18:16:17 -449.562831 9.3597 BFGS: 338 18:16:18 -450.167737 9.2611 BFGS: 339 18:16:18 -450.768755 9.1440 BFGS: 340 18:16:19 -451.368582 9.1890 BFGS: 341 18:16:19 -451.964731 9.2993 BFGS: 342 18:16:19 -452.559358 9.3929 BFGS: 343 18:16:19 -453.148150 9.4798 BFGS: 344 18:16:20 -453.735258 9.5502 BFGS: 345 18:16:20 -454.316028 9.6179 BFGS: 346 18:16:21 -454.894665 9.6669 BFGS: 347 18:16:21 -455.467713 9.7128 BFGS: 348 18:16:21 -456.037956 9.7387 BFGS: 349 18:16:22 -456.602525 9.7657 BFGS: 350 18:16:22 -457.163939 9.7712 BFGS: 351 18:16:22 -457.719681 9.7735 BFGS: 352 18:16:23 -458.273094 9.7515 BFGS: 353 18:16:23 -458.821224 9.7288 BFGS: 354 18:16:23 -459.368019 9.6805 BFGS: 355 18:16:24 -459.909052 9.6341 BFGS: 356 18:16:24 -460.448164 9.5613 BFGS: 357 18:16:24 -460.980298 9.4931 BFGS: 358 18:16:24 -461.510739 9.3982 BFGS: 359 18:16:25 -462.032176 9.3079 BFGS: 360 18:16:25 -462.552236 9.1904 BFGS: 361 18:16:25 -463.063024 9.0843 BFGS: 362 18:16:25 -463.571254 8.9478 BFGS: 363 18:16:26 -464.069070 8.8243 BFGS: 364 18:16:26 -464.562368 8.6730 BFGS: 365 18:16:26 -465.043792 8.5396 BFGS: 366 18:16:27 -465.520541 8.3771 BFGS: 367 18:16:27 -465.984861 8.2321 BFGS: 368 18:16:27 -466.443192 8.0604 BFGS: 369 18:16:27 -466.888573 7.9047 BFGS: 370 18:16:27 -467.326453 7.7269 BFGS: 371 18:16:28 -467.750675 7.5637 BFGS: 372 18:16:28 -468.166109 7.3839 BFGS: 373 18:16:28 -468.567643 7.2149 BFGS: 374 18:16:29 -468.959605 7.0325 BFGS: 375 18:16:29 -469.337345 6.8573 BFGS: 376 18:16:29 -469.704500 6.6745 BFGS: 377 18:16:29 -470.056890 6.5004 BFGS: 378 18:16:30 -470.398399 6.3163 BFGS: 379 18:16:30 -470.725225 6.1402 BFGS: 380 18:16:30 -471.040627 5.9556 BFGS: 381 18:16:30 -471.341085 5.7799 BFGS: 382 18:16:31 -471.629794 5.5959 BFGS: 383 18:16:31 -471.903440 5.4218 BFGS: 384 18:16:31 -472.165188 5.2395 BFGS: 385 18:16:31 -472.411861 5.0682 BFGS: 386 18:16:31 -472.646639 4.8885 BFGS: 387 18:16:32 -472.866496 4.7211 BFGS: 388 18:16:32 -473.074344 4.5454 BFGS: 389 18:16:32 -473.267534 4.3845 BFGS: 390 18:16:32 -473.449380 4.4644 BFGS: 391 18:16:33 -473.617074 4.6619 BFGS: 392 18:16:33 -473.773924 4.8444 BFGS: 393 18:16:33 -473.917433 5.0262 BFGS: 394 18:16:33 -474.050939 5.1904 BFGS: 395 18:16:34 -474.171948 5.3521 BFGS: 396 18:16:34 -474.283952 5.4969 BFGS: 397 18:16:34 -474.385862 5.6380 BFGS: 398 18:16:34 -474.480353 5.7644 BFGS: 399 18:16:34 -474.567321 5.8850 BFGS: 400 18:16:35 -474.649116 5.9812 BFGS: 401 18:16:35 -474.726320 6.0706 BFGS: 402 18:16:35 -474.802082 6.1437 BFGS: 403 18:16:35 -474.877571 6.1987 BFGS: 404 18:16:36 -474.955217 6.2394 BFGS: 405 18:16:36 -475.036870 6.2516 BFGS: 406 18:16:36 -475.126227 6.2386 BFGS: 407 18:16:36 -475.223717 6.1845 BFGS: 408 18:16:36 -475.334207 6.0808 BFGS: 409 18:16:37 -475.456264 5.9123 BFGS: 410 18:16:37 -475.594262 5.6441 BFGS: 411 18:16:37 -475.735833 5.2189 BFGS: 412 18:16:37 -475.850246 4.7449 BFGS: 413 18:16:37 -475.930188 4.4428 BFGS: 414 18:16:38 -475.994454 4.2687 BFGS: 415 18:16:38 -476.054866 4.1298 BFGS: 416 18:16:38 -476.111864 3.9947 BFGS: 417 18:16:38 -476.166016 3.8186 BFGS: 418 18:16:38 -476.213078 3.6675 BFGS: 419 18:16:39 -476.271222 3.5327 BFGS: 420 18:16:39 -476.335891 3.4554 BFGS: 421 18:16:39 -476.387852 3.4250 BFGS: 422 18:16:39 -476.443315 3.4424 BFGS: 423 18:16:40 -476.511777 3.4300 BFGS: 424 18:16:40 -476.603012 3.4606 BFGS: 425 18:16:40 -476.729514 3.5171 BFGS: 426 18:16:40 -476.911042 3.6143 BFGS: 427 18:16:40 -477.103634 3.7328 BFGS: 428 18:16:41 -477.294476 3.8694 BFGS: 429 18:16:41 -477.472485 3.9929 BFGS: 430 18:16:41 -477.618104 4.0917 BFGS: 431 18:16:41 -477.680566 4.0975 BFGS: 432 18:16:41 -477.722962 4.0357 BFGS: 433 18:16:42 -477.762384 3.8917 BFGS: 434 18:16:42 -477.797408 3.7086 BFGS: 435 18:16:42 -477.838178 3.6022 BFGS: 436 18:16:42 -477.881527 3.4991 BFGS: 437 18:16:42 -477.921842 3.3193 BFGS: 438 18:16:43 -477.956038 3.1534 BFGS: 439 18:16:43 -477.987581 3.1111 BFGS: 440 18:16:43 -478.021390 3.1230 BFGS: 441 18:16:43 -478.057602 3.0463 BFGS: 442 18:16:43 -478.094280 3.2208 BFGS: 443 18:16:44 -478.135690 3.5402 BFGS: 444 18:16:44 -478.192146 3.9922 BFGS: 445 18:16:44 -478.249297 4.2133 BFGS: 446 18:16:44 -478.306080 4.3227 BFGS: 447 18:16:44 -478.365516 4.3299 BFGS: 448 18:16:45 -478.428123 4.2750 BFGS: 449 18:16:45 -478.493117 4.1711 BFGS: 450 18:16:45 -478.559482 4.0221 BFGS: 451 18:16:45 -478.625977 3.8326 BFGS: 452 18:16:45 -478.691876 3.6117 BFGS: 453 18:16:46 -478.756324 3.3613 BFGS: 454 18:16:46 -478.818456 3.0885 BFGS: 455 18:16:46 -478.877483 2.7927 BFGS: 456 18:16:46 -478.931984 2.4895 BFGS: 457 18:16:47 -478.982447 2.1617 BFGS: 458 18:16:47 -479.028194 1.8300 BFGS: 459 18:16:47 -479.068459 1.4735 BFGS: 460 18:16:47 -479.103730 1.1170 BFGS: 461 18:16:47 -479.133387 0.8639 BFGS: 462 18:16:48 -479.160271 0.9440 BFGS: 463 18:16:48 -479.187744 1.1180 BFGS: 464 18:16:48 -479.214207 1.1130 BFGS: 465 18:16:48 -479.238570 0.9938 BFGS: 466 18:16:48 -479.259710 0.8143 BFGS: 467 18:16:48 -479.276969 0.5884 BFGS: 468 18:16:49 -479.287654 0.5113 BFGS: 469 18:16:49 -479.290420 0.6349 BFGS: 470 18:16:49 -479.291864 0.6479 BFGS: 471 18:16:49 -479.293137 0.5898 BFGS: 472 18:16:49 -479.293644 0.5158 BFGS: 473 18:16:50 -479.294118 0.4415 BFGS: 474 18:16:50 -479.294805 0.3570 BFGS: 475 18:16:50 -479.295970 0.2748 BFGS: 476 18:16:51 -479.297401 0.3032 BFGS: 477 18:16:51 -479.298721 0.2944 BFGS: 478 18:16:51 -479.299881 0.3181 BFGS: 479 18:16:51 -479.301323 0.3335 BFGS: 480 18:16:52 -479.303415 0.3846 BFGS: 481 18:16:52 -479.305784 0.3770 BFGS: 482 18:16:52 -479.307430 0.3017 BFGS: 483 18:16:52 -479.308309 0.3040 BFGS: 484 18:16:52 -479.309161 0.3220 BFGS: 485 18:16:53 -479.310645 0.3068 BFGS: 486 18:16:53 -479.312755 0.4411 BFGS: 487 18:16:53 -479.315122 0.4830 BFGS: 488 18:16:53 -479.316633 0.3772 BFGS: 489 18:16:54 -479.317710 0.2329 BFGS: 490 18:16:54 -479.319136 0.2316 BFGS: 491 18:16:54 -479.321144 0.2677 BFGS: 492 18:16:54 -479.323964 0.2853 BFGS: 493 18:16:54 -479.326226 0.2186 BFGS: 494 18:16:55 -479.328082 0.0835 BFGS: 495 18:16:55 -479.328519 0.0305 BFGS: 496 18:16:55 -479.328627 0.0247 BFGS: 497 18:16:55 -479.328636 0.0058 BFGS: 498 18:16:55 -479.328636 0.0010 BFGS: 499 18:16:56 -479.328636 0.0002 BFGS: 500 18:16:56 -479.328636 0.0000 BFGS: 501 18:16:56 -479.328636 0.0000 BFGS: 502 18:16:56 -479.328636 0.0000 BFGS: 503 18:16:57 -479.328636 0.0000 BFGS: 504 18:16:57 -479.328636 0.0000 BFGS: 505 18:16:57 -479.328636 0.0000 BFGS: 506 18:16:57 -479.328636 0.0000 BFGS: 507 18:16:58 -479.328636 0.0000 BFGS: 508 18:16:58 -479.328636 0.0000 BFGS: 509 18:16:58 -479.328636 0.0000 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 18:17:01 -129.501917 76.9275 BFGS: 1 18:17:01 -156.891505 44.4526 BFGS: 2 18:17:01 -168.846648 43.8228 BFGS: 3 18:17:01 -174.336657 41.8917 BFGS: 4 18:17:01 -179.020616 40.1448 BFGS: 5 18:17:02 -183.535041 38.5826 BFGS: 6 18:17:02 -188.063512 36.8989 BFGS: 7 18:17:02 -192.664844 35.5736 BFGS: 8 18:17:02 -197.049458 34.0650 BFGS: 9 18:17:02 -201.381570 32.4289 BFGS: 10 18:17:03 -205.833339 30.9395 BFGS: 11 18:17:03 -210.257230 29.4238 BFGS: 12 18:17:03 -214.597116 27.8539 BFGS: 13 18:17:03 -218.888874 26.3898 BFGS: 14 18:17:04 -223.084747 24.9037 BFGS: 15 18:17:04 -227.114545 23.5175 BFGS: 16 18:17:05 -230.997103 22.1702 BFGS: 17 18:17:05 -234.656318 20.9208 BFGS: 18 18:17:05 -238.118383 19.7249 BFGS: 19 18:17:06 -241.360328 18.6159 BFGS: 20 18:17:06 -244.405335 17.5610 BFGS: 21 18:17:06 -247.259637 16.5665 BFGS: 22 18:17:07 -249.949995 15.6121 BFGS: 23 18:17:07 -252.490437 14.6952 BFGS: 24 18:17:07 -254.898465 13.8050 BFGS: 25 18:17:07 -257.183289 12.9385 BFGS: 26 18:17:08 -259.350161 12.0872 BFGS: 27 18:17:08 -261.399889 11.2491 BFGS: 28 18:17:08 -263.329872 10.4216 BFGS: 29 18:17:08 -265.135926 9.6033 BFGS: 30 18:17:09 -266.813909 8.7939 BFGS: 31 18:17:09 -268.360635 7.9944 BFGS: 32 18:17:09 -269.777161 7.2047 BFGS: 33 18:17:09 -271.069728 6.4285 BFGS: 34 18:17:09 -272.245267 5.6688 BFGS: 35 18:17:10 -273.312587 4.9217 BFGS: 36 18:17:10 -274.284041 4.1915 BFGS: 37 18:17:10 -275.171744 3.8146 BFGS: 38 18:17:10 -275.988192 3.4573 BFGS: 39 18:17:10 -276.744605 3.1174 BFGS: 40 18:17:11 -277.451185 2.7975 BFGS: 41 18:17:11 -278.119971 2.5021 BFGS: 42 18:17:11 -278.766257 2.4357 BFGS: 43 18:17:11 -279.412140 2.5704 BFGS: 44 18:17:11 -280.081750 2.7114 BFGS: 45 18:17:12 -280.800173 2.8830 BFGS: 46 18:17:12 -281.653912 3.1584 BFGS: 47 18:17:12 -282.778504 3.3740 BFGS: 48 18:17:12 -284.349412 4.1253 BFGS: 49 18:17:13 -286.532992 5.5975 BFGS: 50 18:17:13 -289.485114 7.5188 BFGS: 51 18:17:13 -293.263011 9.3854 BFGS: 52 18:17:14 -297.501277 9.1100 BFGS: 53 18:17:14 -300.225511 4.4001 BFGS: 54 18:17:15 -300.798510 4.2839 BFGS: 55 18:17:15 -301.785090 4.0757 BFGS: 56 18:17:15 -302.721797 4.5262 BFGS: 57 18:17:15 -303.678341 4.8873 BFGS: 58 18:17:15 -304.652695 5.3415 BFGS: 59 18:17:16 -305.708607 5.8363 BFGS: 60 18:17:16 -306.963349 6.5022 BFGS: 61 18:17:16 -308.652429 7.5173 BFGS: 62 18:17:16 -311.184279 9.0572 BFGS: 63 18:17:17 -314.730095 10.5848 BFGS: 64 18:17:17 -318.451903 9.9037 BFGS: 65 18:17:17 -320.637369 7.4280 BFGS: 66 18:17:18 -322.338969 5.4505 BFGS: 67 18:17:18 -323.553200 5.3862 BFGS: 68 18:17:18 -324.574136 5.5413 BFGS: 69 18:17:19 -325.491845 5.7933 BFGS: 70 18:17:19 -326.355991 5.9707 BFGS: 71 18:17:19 -327.190081 6.4069 BFGS: 72 18:17:20 -328.024907 7.2205 BFGS: 73 18:17:20 -328.883800 8.2206 BFGS: 74 18:17:20 -329.777383 9.4583 BFGS: 75 18:17:21 -330.695029 10.9656 BFGS: 76 18:17:21 -331.613168 12.6979 BFGS: 77 18:17:21 -332.469962 14.3682 BFGS: 78 18:17:21 -333.236022 15.4678 BFGS: 79 18:17:22 -333.967648 15.7529 BFGS: 80 18:17:22 -334.712531 15.5312 BFGS: 81 18:17:22 -335.464650 15.0796 BFGS: 82 18:17:23 -336.221301 14.5564 BFGS: 83 18:17:23 -336.971229 14.0826 BFGS: 84 18:17:24 -337.722883 14.1386 BFGS: 85 18:17:24 -338.470323 13.7755 BFGS: 86 18:17:24 -339.220550 13.7061 BFGS: 87 18:17:24 -339.971275 13.5168 BFGS: 88 18:17:25 -340.724268 13.4020 BFGS: 89 18:17:25 -341.478070 13.2976 BFGS: 90 18:17:25 -342.232183 13.2166 BFGS: 91 18:17:26 -342.987096 13.1534 BFGS: 92 18:17:26 -343.747011 13.0887 BFGS: 93 18:17:26 -344.507498 13.0350 BFGS: 94 18:17:27 -345.268142 12.9950 BFGS: 95 18:17:27 -346.030437 12.9548 BFGS: 96 18:17:27 -346.792461 12.9282 BFGS: 97 18:17:27 -347.552834 12.8958 BFGS: 98 18:17:27 -348.314214 12.8714 BFGS: 99 18:17:28 -349.074877 12.8465 BFGS: 100 18:17:28 -349.834864 12.8211 BFGS: 101 18:17:28 -350.593260 12.7949 BFGS: 102 18:17:28 -351.350294 12.7662 BFGS: 103 18:17:29 -352.104817 12.7354 BFGS: 104 18:17:29 -352.858446 12.6990 BFGS: 105 18:17:29 -353.611208 12.6579 BFGS: 106 18:17:30 -354.363085 12.6241 BFGS: 107 18:17:30 -355.115298 12.5708 BFGS: 108 18:17:30 -355.867555 12.5186 BFGS: 109 18:17:30 -356.621408 12.4547 BFGS: 110 18:17:31 -357.377885 12.3854 BFGS: 111 18:17:31 -358.137884 12.3076 BFGS: 112 18:17:31 -358.902591 12.2218 BFGS: 113 18:17:32 -359.673000 12.1260 BFGS: 114 18:17:32 -360.450029 12.0183 BFGS: 115 18:17:32 -361.233431 11.8958 BFGS: 116 18:17:32 -362.023562 11.7538 BFGS: 117 18:17:32 -362.818314 11.5870 BFGS: 118 18:17:33 -363.616927 11.3863 BFGS: 119 18:17:33 -364.414442 11.1440 BFGS: 120 18:17:33 -365.207084 10.8486 BFGS: 121 18:17:34 -365.989257 10.4941 BFGS: 122 18:17:34 -366.757556 10.8229 BFGS: 123 18:17:34 -367.509699 11.1795 BFGS: 124 18:17:35 -368.246734 11.4444 BFGS: 125 18:17:35 -368.969790 11.6065 BFGS: 126 18:17:35 -369.682163 11.6677 BFGS: 127 18:17:35 -370.384952 11.6262 BFGS: 128 18:17:35 -371.079945 11.4964 BFGS: 129 18:17:36 -371.766841 11.2788 BFGS: 130 18:17:36 -372.447402 10.9923 BFGS: 131 18:17:36 -373.118031 10.6291 BFGS: 132 18:17:36 -373.784271 10.2238 BFGS: 133 18:17:36 -374.440381 9.7455 BFGS: 134 18:17:36 -375.093839 9.2478 BFGS: 135 18:17:37 -375.736346 8.6832 BFGS: 136 18:17:37 -376.381090 8.1129 BFGS: 137 18:17:37 -377.021872 7.4939 BFGS: 138 18:17:38 -377.668096 6.8674 BFGS: 139 18:17:38 -378.319552 6.7674 BFGS: 140 18:17:38 -378.981694 6.7524 BFGS: 141 18:17:38 -379.657239 6.7282 BFGS: 142 18:17:38 -380.349206 6.6944 BFGS: 143 18:17:38 -381.057334 6.6422 BFGS: 144 18:17:39 -381.779193 6.5769 BFGS: 145 18:17:39 -382.556876 6.5071 BFGS: 146 18:17:39 -383.377877 6.4344 BFGS: 147 18:17:39 -384.312178 6.3677 BFGS: 148 18:17:39 -385.365865 6.2977 BFGS: 149 18:17:39 -386.602609 6.2385 BFGS: 150 18:17:39 -388.035586 6.1733 BFGS: 151 18:17:39 -389.727982 6.3344 BFGS: 152 18:17:40 -391.667448 7.3674 BFGS: 153 18:17:40 -393.802690 6.9853 BFGS: 154 18:17:40 -395.819608 6.0344 BFGS: 155 18:17:40 -397.463302 5.9606 BFGS: 156 18:17:40 -398.557158 5.9612 BFGS: 157 18:17:40 -399.343865 5.9908 BFGS: 158 18:17:41 -399.917328 6.0049 BFGS: 159 18:17:41 -400.413048 6.0115 BFGS: 160 18:17:41 -400.866366 6.0157 BFGS: 161 18:17:42 -401.291406 6.0171 BFGS: 162 18:17:42 -401.695974 6.0160 BFGS: 163 18:17:42 -402.083728 6.0121 BFGS: 164 18:17:43 -402.457379 6.0056 BFGS: 165 18:17:43 -402.818530 5.9960 BFGS: 166 18:17:43 -403.168624 5.9834 BFGS: 167 18:17:44 -403.508712 5.9674 BFGS: 168 18:17:44 -403.839594 5.9481 BFGS: 169 18:17:44 -404.161980 5.9242 BFGS: 170 18:17:44 -404.476801 5.8984 BFGS: 171 18:17:45 -404.784215 5.8679 BFGS: 172 18:17:45 -405.085062 5.8374 BFGS: 173 18:17:45 -405.379791 5.7982 BFGS: 174 18:17:46 -405.668753 5.7583 BFGS: 175 18:17:46 -405.952295 5.7112 BFGS: 176 18:17:46 -406.230689 5.6595 BFGS: 177 18:17:47 -406.504091 5.6021 BFGS: 178 18:17:47 -406.772712 5.5396 BFGS: 179 18:17:47 -407.036672 5.4719 BFGS: 180 18:17:47 -407.296032 5.3987 BFGS: 181 18:17:48 -407.550959 5.3209 BFGS: 182 18:17:48 -407.801364 5.2431 BFGS: 183 18:17:48 -408.047329 5.1554 BFGS: 184 18:17:48 -408.288964 5.0613 BFGS: 185 18:17:49 -408.526013 4.9571 BFGS: 186 18:17:49 -408.758130 4.8472 BFGS: 187 18:17:49 -408.985050 4.7301 BFGS: 188 18:17:49 -409.202043 4.6117 BFGS: 189 18:17:49 -409.409303 4.4868 BFGS: 190 18:17:50 -409.607227 4.3669 BFGS: 191 18:17:50 -409.796090 4.3355 BFGS: 192 18:17:50 -409.976105 4.2999 BFGS: 193 18:17:50 -410.147425 4.2607 BFGS: 194 18:17:50 -410.310319 4.2171 BFGS: 195 18:17:51 -410.465003 4.1691 BFGS: 196 18:17:51 -410.611709 4.1166 BFGS: 197 18:17:51 -410.750517 4.0600 BFGS: 198 18:17:52 -410.881686 3.9985 BFGS: 199 18:17:52 -411.005436 3.9324 BFGS: 200 18:17:52 -411.121865 3.8622 BFGS: 201 18:17:52 -411.231247 3.7867 BFGS: 202 18:17:52 -411.333855 3.7055 BFGS: 203 18:17:53 -411.429971 3.6198 BFGS: 204 18:17:53 -411.519984 3.5284 BFGS: 205 18:17:53 -411.604305 3.4323 BFGS: 206 18:17:53 -411.683541 3.3287 BFGS: 207 18:17:54 -411.758300 3.2200 BFGS: 208 18:17:54 -411.829488 3.1035 BFGS: 209 18:17:54 -411.898188 2.9787 BFGS: 210 18:17:54 -411.965968 2.8443 BFGS: 211 18:17:55 -412.034893 2.6991 BFGS: 212 18:17:55 -412.108050 2.5400 BFGS: 213 18:17:55 -412.190269 2.3625 BFGS: 214 18:17:55 -412.290426 2.1534 BFGS: 215 18:17:56 -412.373793 2.0088 BFGS: 216 18:17:56 -412.446179 1.9239 BFGS: 217 18:17:56 -412.513785 1.8670 BFGS: 218 18:17:56 -412.577667 1.8396 BFGS: 219 18:17:56 -412.638010 1.8154 BFGS: 220 18:17:56 -412.693743 1.8093 BFGS: 221 18:17:56 -412.744652 1.7984 BFGS: 222 18:17:56 -412.789874 1.7986 BFGS: 223 18:17:57 -412.829688 1.7962 BFGS: 224 18:17:57 -412.864574 1.7976 BFGS: 225 18:17:57 -412.897109 1.8037 BFGS: 226 18:17:57 -412.933163 1.8064 BFGS: 227 18:17:57 -412.986669 1.8183 BFGS: 228 18:17:57 -413.074622 1.7981 BFGS: 229 18:17:57 -413.174574 1.7624 BFGS: 230 18:17:57 -413.281147 1.7142 BFGS: 231 18:17:57 -413.413530 1.6604 BFGS: 232 18:17:57 -413.583489 1.5944 BFGS: 233 18:17:57 -413.798618 1.5115 BFGS: 234 18:17:58 -414.064555 1.4131 BFGS: 235 18:17:58 -414.389278 1.5177 BFGS: 236 18:17:58 -414.779652 1.6504 BFGS: 237 18:17:58 -415.246481 1.8293 BFGS: 238 18:17:58 -415.803507 2.2775 BFGS: 239 18:17:58 -416.468377 2.7876 BFGS: 240 18:17:58 -417.262768 3.3795 BFGS: 241 18:17:59 -418.215124 4.0786 BFGS: 242 18:17:59 -419.362451 4.9109 BFGS: 243 18:17:59 -420.750778 5.9145 BFGS: 244 18:17:59 -422.440766 7.1403 BFGS: 245 18:17:59 -424.505881 8.6273 BFGS: 246 18:17:59 -427.033646 10.4108 BFGS: 247 18:18:00 -430.110380 12.4474 BFGS: 248 18:18:00 -433.774709 14.4636 BFGS: 249 18:18:00 -437.887408 15.5956 BFGS: 250 18:18:00 -441.837357 13.7721 BFGS: 251 18:18:00 -444.400242 7.7696 BFGS: 252 18:18:01 -445.214662 8.1948 BFGS: 253 18:18:01 -445.927115 7.8767 BFGS: 254 18:18:01 -446.670483 8.2678 BFGS: 255 18:18:01 -447.500080 8.7373 BFGS: 256 18:18:01 -448.441045 10.0449 BFGS: 257 18:18:01 -449.511539 11.7613 BFGS: 258 18:18:02 -450.470620 13.3427 BFGS: 259 18:18:02 -451.277945 14.5699 BFGS: 260 18:18:02 -451.881573 15.1373 BFGS: 261 18:18:02 -452.329400 15.2732 BFGS: 262 18:18:02 -452.732065 15.2612 BFGS: 263 18:18:02 -453.118471 15.1844 BFGS: 264 18:18:03 -453.497444 15.0649 BFGS: 265 18:18:03 -453.871951 14.9114 BFGS: 266 18:18:03 -454.243109 14.7264 BFGS: 267 18:18:03 -454.609942 14.5145 BFGS: 268 18:18:03 -454.973568 14.2824 BFGS: 269 18:18:03 -455.332928 14.0246 BFGS: 270 18:18:04 -455.688415 13.7499 BFGS: 271 18:18:04 -456.037720 13.4511 BFGS: 272 18:18:04 -456.381601 13.1346 BFGS: 273 18:18:04 -456.718376 12.8021 BFGS: 274 18:18:04 -457.048672 12.4498 BFGS: 275 18:18:04 -457.371684 12.0831 BFGS: 276 18:18:05 -457.686955 11.7057 BFGS: 277 18:18:05 -457.993383 11.3090 BFGS: 278 18:18:05 -458.291198 10.9045 BFGS: 279 18:18:05 -458.579459 10.4871 BFGS: 280 18:18:05 -458.858666 10.0605 BFGS: 281 18:18:05 -459.127786 9.6256 BFGS: 282 18:18:05 -459.386843 9.1816 BFGS: 283 18:18:06 -459.635430 8.7299 BFGS: 284 18:18:06 -459.873522 8.2704 BFGS: 285 18:18:06 -460.100092 7.8086 BFGS: 286 18:18:06 -460.315334 7.3400 BFGS: 287 18:18:06 -460.517948 6.8660 BFGS: 288 18:18:06 -460.707986 6.3886 BFGS: 289 18:18:07 -460.885495 5.9058 BFGS: 290 18:18:07 -461.049567 5.4193 BFGS: 291 18:18:07 -461.199659 4.9292 BFGS: 292 18:18:07 -461.334955 4.4363 BFGS: 293 18:18:07 -461.454934 3.9412 BFGS: 294 18:18:07 -461.558809 3.4440 BFGS: 295 18:18:07 -461.645770 2.9452 BFGS: 296 18:18:08 -461.708648 2.5005 BFGS: 297 18:18:08 -461.752997 2.1304 BFGS: 298 18:18:08 -461.786738 1.8356 BFGS: 299 18:18:08 -461.817537 1.6206 BFGS: 300 18:18:08 -461.850379 1.4864 BFGS: 301 18:18:08 -461.886614 1.4410 BFGS: 302 18:18:08 -461.917804 1.4858 BFGS: 303 18:18:09 -461.943997 1.5850 BFGS: 304 18:18:09 -461.966972 1.7112 BFGS: 305 18:18:09 -461.987964 1.8396 BFGS: 306 18:18:09 -462.008960 1.9547 BFGS: 307 18:18:09 -462.031957 2.0382 BFGS: 308 18:18:10 -462.058792 2.0624 BFGS: 309 18:18:10 -462.090212 2.0032 BFGS: 310 18:18:10 -462.126139 1.8149 BFGS: 311 18:18:10 -462.157996 1.5217 BFGS: 312 18:18:10 -462.186359 1.1486 BFGS: 313 18:18:11 -462.210735 0.7676 BFGS: 314 18:18:11 -462.234806 0.5798 BFGS: 315 18:18:11 -462.258477 0.5184 BFGS: 316 18:18:11 -462.279746 0.4566 BFGS: 317 18:18:11 -462.293338 0.5011 BFGS: 318 18:18:12 -462.298927 0.5728 BFGS: 319 18:18:12 -462.302220 0.6034 BFGS: 320 18:18:12 -462.304315 0.5947 BFGS: 321 18:18:12 -462.306521 0.5668 BFGS: 322 18:18:12 -462.307979 0.5337 BFGS: 323 18:18:12 -462.308860 0.5066 BFGS: 324 18:18:13 -462.309441 0.4934 BFGS: 325 18:18:13 -462.309886 0.5033 BFGS: 326 18:18:13 -462.310197 0.5254 BFGS: 327 18:18:13 -462.310403 0.5426 BFGS: 328 18:18:13 -462.310637 0.5536 BFGS: 329 18:18:13 -462.310987 0.5586 BFGS: 330 18:18:14 -462.311519 0.5539 BFGS: 331 18:18:14 -462.312263 0.5385 BFGS: 332 18:18:14 -462.313295 0.5123 BFGS: 333 18:18:14 -462.314856 0.4756 BFGS: 334 18:18:15 -462.317460 0.4226 BFGS: 335 18:18:15 -462.321815 0.3496 BFGS: 336 18:18:15 -462.328062 0.4183 BFGS: 337 18:18:15 -462.334227 0.3915 BFGS: 338 18:18:15 -462.337928 0.2215 BFGS: 339 18:18:16 -462.339035 0.1293 BFGS: 340 18:18:16 -462.339371 0.0941 BFGS: 341 18:18:16 -462.339492 0.0640 BFGS: 342 18:18:16 -462.339568 0.0342 BFGS: 343 18:18:16 -462.339597 0.0109 BFGS: 344 18:18:17 -462.339605 0.0047 BFGS: 345 18:18:17 -462.339606 0.0048 BFGS: 346 18:18:17 -462.339606 0.0009 BFGS: 347 18:18:17 -462.339606 0.0005 BFGS: 348 18:18:17 -462.339606 0.0002 BFGS: 349 18:18:17 -462.339606 0.0000 BFGS: 350 18:18:17 -462.339606 0.0000 BFGS: 351 18:18:17 -462.339606 0.0000 BFGS: 352 18:18:17 -462.339606 0.0000 BFGS: 353 18:18:17 -462.339606 0.0000 BFGS: 354 18:18:18 -462.339606 0.0000 BFGS: 355 18:18:18 -462.339606 0.0000 BFGS: 356 18:18:18 -462.339606 0.0000 BFGS: 357 18:18:18 -462.339606 0.0000 BFGS: 358 18:18:18 -462.339606 0.0000 BFGS: 359 18:18:18 -462.339606 0.0000 BFGS: 360 18:18:18 -462.339606 0.0000 BFGS: 361 18:18:18 -462.339606 0.0000 BFGS: 362 18:18:18 -462.339606 0.0000 BFGS: 363 18:18:18 -462.339606 0.0000 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 18:18:21 -168.881598 43.7166 BFGS: 1 18:18:21 -188.197217 36.8635 BFGS: 2 18:18:21 -196.499368 35.0031 BFGS: 3 18:18:22 -202.450087 33.1718 BFGS: 4 18:18:22 -207.358930 31.4991 BFGS: 5 18:18:22 -211.841987 29.6175 BFGS: 6 18:18:22 -216.353392 27.8056 BFGS: 7 18:18:22 -220.985718 26.1480 BFGS: 8 18:18:22 -225.434642 24.3740 BFGS: 9 18:18:22 -229.854819 22.6361 BFGS: 10 18:18:22 -234.205471 20.9833 BFGS: 11 18:18:23 -238.251835 19.3428 BFGS: 12 18:18:23 -242.076331 17.9356 BFGS: 13 18:18:23 -245.562536 16.4942 BFGS: 14 18:18:23 -248.797860 15.2548 BFGS: 15 18:18:24 -251.714048 14.1067 BFGS: 16 18:18:24 -254.384993 13.0312 BFGS: 17 18:18:24 -256.809524 12.0553 BFGS: 18 18:18:24 -259.031592 11.1217 BFGS: 19 18:18:24 -261.042678 10.2722 BFGS: 20 18:18:25 -262.876958 9.4575 BFGS: 21 18:18:25 -264.532436 8.7088 BFGS: 22 18:18:25 -266.033577 7.9830 BFGS: 23 18:18:25 -267.386837 7.2980 BFGS: 24 18:18:25 -268.608036 6.6333 BFGS: 25 18:18:25 -269.704174 5.9947 BFGS: 26 18:18:25 -270.685748 5.3711 BFGS: 27 18:18:26 -271.558493 4.7640 BFGS: 28 18:18:26 -272.330061 4.1701 BFGS: 29 18:18:26 -273.007704 3.5916 BFGS: 30 18:18:26 -273.598954 3.0308 BFGS: 31 18:18:26 -274.113334 2.4894 BFGS: 32 18:18:26 -274.563227 2.1037 BFGS: 33 18:18:26 -274.960435 1.8870 BFGS: 34 18:18:26 -275.318977 1.6980 BFGS: 35 18:18:26 -275.653413 1.5434 BFGS: 36 18:18:27 -275.977873 1.5037 BFGS: 37 18:18:27 -276.304902 1.7377 BFGS: 38 18:18:27 -276.645484 2.0409 BFGS: 39 18:18:27 -276.955597 2.3522 BFGS: 40 18:18:27 -277.291531 2.6639 BFGS: 41 18:18:27 -277.693839 3.0243 BFGS: 42 18:18:27 -278.241731 3.4689 BFGS: 43 18:18:27 -279.082846 3.9698 BFGS: 44 18:18:28 -280.248830 4.5703 BFGS: 45 18:18:28 -281.879942 5.8908 BFGS: 46 18:18:28 -284.128707 7.5487 BFGS: 47 18:18:28 -287.110771 9.2758 BFGS: 48 18:18:28 -290.690031 9.7938 BFGS: 49 18:18:28 -293.767177 5.2309 BFGS: 50 18:18:29 -293.617246 17.7310 BFGS: 51 18:18:29 -295.767023 4.8713 BFGS: 52 18:18:29 -297.076910 4.9757 BFGS: 53 18:18:29 -298.349154 5.2910 BFGS: 54 18:18:29 -299.689371 5.5098 BFGS: 55 18:18:29 -301.220604 5.7471 BFGS: 56 18:18:29 -303.035035 7.6345 BFGS: 57 18:18:29 -305.155482 8.9726 BFGS: 58 18:18:30 -307.152422 5.6772 BFGS: 59 18:18:30 -307.334195 17.3207 BFGS: 60 18:18:30 -308.748230 5.4007 BFGS: 61 18:18:30 -309.361976 5.4073 BFGS: 62 18:18:30 -309.937143 5.3624 BFGS: 63 18:18:30 -310.477778 5.2986 BFGS: 64 18:18:30 -310.987932 5.2257 BFGS: 65 18:18:31 -311.472881 5.1468 BFGS: 66 18:18:31 -311.936765 5.0609 BFGS: 67 18:18:31 -312.383509 4.9664 BFGS: 68 18:18:31 -312.817138 4.8685 BFGS: 69 18:18:31 -313.240621 4.7648 BFGS: 70 18:18:31 -313.656891 4.6570 BFGS: 71 18:18:32 -314.069167 4.5446 BFGS: 72 18:18:32 -314.480104 4.4272 BFGS: 73 18:18:32 -314.892706 4.3083 BFGS: 74 18:18:32 -315.309605 4.1837 BFGS: 75 18:18:32 -315.732128 4.0563 BFGS: 76 18:18:32 -316.218369 3.9397 BFGS: 77 18:18:33 -316.816621 3.9057 BFGS: 78 18:18:33 -317.588519 3.8259 BFGS: 79 18:18:33 -318.592765 3.7075 BFGS: 80 18:18:33 -319.937151 3.6417 BFGS: 81 18:18:33 -321.837294 4.4625 BFGS: 82 18:18:33 -324.702598 6.2476 BFGS: 83 18:18:34 -328.254881 7.6464 BFGS: 84 18:18:34 -331.855855 5.4738 BFGS: 85 18:18:34 -332.765975 11.9922 BFGS: 86 18:18:34 -334.537874 4.3810 BFGS: 87 18:18:34 -335.454259 4.4002 BFGS: 88 18:18:34 -336.372789 4.4338 BFGS: 89 18:18:35 -337.271177 4.4706 BFGS: 90 18:18:35 -338.159338 4.5050 BFGS: 91 18:18:35 -339.027346 4.5328 BFGS: 92 18:18:35 -339.881766 4.5558 BFGS: 93 18:18:35 -340.713669 4.5627 BFGS: 94 18:18:35 -341.530158 4.5566 BFGS: 95 18:18:36 -342.325128 4.5373 BFGS: 96 18:18:36 -343.101702 4.4985 BFGS: 97 18:18:36 -343.853997 4.4442 BFGS: 98 18:18:36 -344.586157 4.4451 BFGS: 99 18:18:36 -345.291130 4.4871 BFGS: 100 18:18:36 -345.975437 4.4995 BFGS: 101 18:18:37 -346.631046 4.5734 BFGS: 102 18:18:37 -347.265373 4.6654 BFGS: 103 18:18:37 -347.871199 4.7565 BFGS: 104 18:18:37 -348.457105 4.8504 BFGS: 105 18:18:37 -349.014608 4.9307 BFGS: 106 18:18:38 -349.553853 5.0030 BFGS: 107 18:18:38 -350.068642 5.0694 BFGS: 108 18:18:38 -350.570127 5.1284 BFGS: 109 18:18:38 -351.053723 5.1829 BFGS: 110 18:18:38 -351.531949 5.2291 BFGS: 111 18:18:38 -352.002345 5.2733 BFGS: 112 18:18:38 -352.461388 5.3046 BFGS: 113 18:18:39 -352.903167 5.3425 BFGS: 114 18:18:39 -353.342988 5.3644 BFGS: 115 18:18:39 -353.778928 5.3968 BFGS: 116 18:18:39 -354.221786 5.4182 BFGS: 117 18:18:39 -354.669565 5.4535 BFGS: 118 18:18:39 -355.129194 5.4829 BFGS: 119 18:18:40 -355.599234 5.5283 BFGS: 120 18:18:40 -356.083896 5.5769 BFGS: 121 18:18:40 -356.579938 5.6402 BFGS: 122 18:18:40 -357.125696 5.7032 BFGS: 123 18:18:40 -357.736409 5.7971 BFGS: 124 18:18:40 -358.424879 5.8934 BFGS: 125 18:18:40 -359.208336 6.0370 BFGS: 126 18:18:41 -360.144863 6.2018 BFGS: 127 18:18:41 -361.272817 6.4618 BFGS: 128 18:18:41 -362.712961 6.7902 BFGS: 129 18:18:41 -364.406800 7.3301 BFGS: 130 18:18:41 -366.305450 7.8354 BFGS: 131 18:18:41 -368.111992 11.3706 BFGS: 132 18:18:41 -370.604506 10.5009 BFGS: 133 18:18:41 -373.298762 9.9423 BFGS: 134 18:18:42 -376.157279 10.5162 BFGS: 135 18:18:42 -379.203585 10.8221 BFGS: 136 18:18:42 -382.445705 10.4931 BFGS: 137 18:18:42 -385.711378 8.5070 BFGS: 138 18:18:42 -387.459330 8.5197 BFGS: 139 18:18:43 -388.354889 7.8574 BFGS: 140 18:18:43 -389.191332 6.1136 BFGS: 141 18:18:43 -389.990091 5.5308 BFGS: 142 18:18:43 -390.430976 3.6639 BFGS: 143 18:18:43 -390.747177 3.9911 BFGS: 144 18:18:43 -391.086519 2.0911 BFGS: 145 18:18:43 -391.454449 2.1155 BFGS: 146 18:18:44 -391.836121 2.5394 BFGS: 147 18:18:44 -392.222962 3.2226 BFGS: 148 18:18:44 -392.612459 3.8531 BFGS: 149 18:18:44 -393.004060 4.4297 BFGS: 150 18:18:44 -393.397006 4.9707 BFGS: 151 18:18:44 -393.792803 5.4821 BFGS: 152 18:18:44 -394.193282 5.9933 BFGS: 153 18:18:44 -394.599783 6.5009 BFGS: 154 18:18:45 -395.013946 7.0145 BFGS: 155 18:18:45 -395.438036 7.5419 BFGS: 156 18:18:45 -395.874099 8.0920 BFGS: 157 18:18:45 -396.322211 8.6772 BFGS: 158 18:18:45 -396.780542 9.2952 BFGS: 159 18:18:46 -397.250527 9.9533 BFGS: 160 18:18:46 -397.730152 10.6481 BFGS: 161 18:18:46 -398.217915 11.3775 BFGS: 162 18:18:46 -398.712961 12.1361 BFGS: 163 18:18:46 -399.213526 12.9145 BFGS: 164 18:18:47 -399.719816 13.7081 BFGS: 165 18:18:47 -400.229093 14.4998 BFGS: 166 18:18:47 -400.741316 15.2837 BFGS: 167 18:18:47 -401.255795 16.0526 BFGS: 168 18:18:47 -401.772433 16.7960 BFGS: 169 18:18:47 -402.291108 17.5058 BFGS: 170 18:18:48 -402.812174 18.1767 BFGS: 171 18:18:48 -403.336398 18.7953 BFGS: 172 18:18:48 -403.859744 19.3514 BFGS: 173 18:18:48 -404.389271 19.8248 BFGS: 174 18:18:48 -404.915013 20.1714 BFGS: 175 18:18:48 -405.461545 20.3412 BFGS: 176 18:18:48 -406.073241 20.2503 BFGS: 177 18:18:49 -407.019986 19.7941 BFGS: 178 18:18:49 -408.563350 18.8475 BFGS: 179 18:18:49 -410.454103 17.1170 BFGS: 180 18:18:49 -412.079123 15.1744 BFGS: 181 18:18:49 -413.357055 12.9348 BFGS: 182 18:18:49 -414.536813 10.7388 BFGS: 183 18:18:49 -415.535032 8.7250 BFGS: 184 18:18:49 -416.439086 7.9690 BFGS: 185 18:18:50 -417.250131 7.0916 BFGS: 186 18:18:50 -417.979872 6.5024 BFGS: 187 18:18:50 -418.651216 5.9569 BFGS: 188 18:18:50 -419.261321 5.5689 BFGS: 189 18:18:50 -419.821915 5.1551 BFGS: 190 18:18:50 -420.336083 4.7257 BFGS: 191 18:18:50 -420.804512 4.2944 BFGS: 192 18:18:50 -421.234113 3.8608 BFGS: 193 18:18:51 -421.624693 3.4355 BFGS: 194 18:18:51 -421.956596 3.0525 BFGS: 195 18:18:51 -422.223246 2.7492 BFGS: 196 18:18:51 -422.452274 2.6378 BFGS: 197 18:18:51 -422.651509 2.5912 BFGS: 198 18:18:51 -422.832300 2.5267 BFGS: 199 18:18:51 -422.998462 2.4969 BFGS: 200 18:18:51 -423.154725 2.4563 BFGS: 201 18:18:52 -423.302835 2.4384 BFGS: 202 18:18:52 -423.445503 2.4111 BFGS: 203 18:18:52 -423.583361 2.3974 BFGS: 204 18:18:52 -423.718016 2.3772 BFGS: 205 18:18:52 -423.849631 2.3663 BFGS: 206 18:18:52 -423.979290 2.3493 BFGS: 207 18:18:53 -424.107243 2.3413 BFGS: 208 18:18:53 -424.233721 2.3258 BFGS: 209 18:18:53 -424.359133 2.3143 BFGS: 210 18:18:53 -424.483789 2.3023 BFGS: 211 18:18:53 -424.607653 2.2895 BFGS: 212 18:18:53 -424.731096 2.2764 BFGS: 213 18:18:54 -424.854189 2.2646 BFGS: 214 18:18:54 -424.977097 2.2523 BFGS: 215 18:18:54 -425.099704 2.2392 BFGS: 216 18:18:54 -425.222444 2.2270 BFGS: 217 18:18:54 -425.345199 2.2153 BFGS: 218 18:18:54 -425.468063 2.2032 BFGS: 219 18:18:54 -425.591086 2.2093 BFGS: 220 18:18:55 -425.714366 2.2526 BFGS: 221 18:18:55 -425.837871 2.2947 BFGS: 222 18:18:55 -425.961519 2.3341 BFGS: 223 18:18:55 -426.085488 2.3710 BFGS: 224 18:18:55 -426.209718 2.4058 BFGS: 225 18:18:55 -426.334638 2.4381 BFGS: 226 18:18:56 -426.459705 2.4711 BFGS: 227 18:18:56 -426.585104 2.4999 BFGS: 228 18:18:56 -426.710699 2.5256 BFGS: 229 18:18:56 -426.836482 2.5494 BFGS: 230 18:18:56 -426.962584 2.5694 BFGS: 231 18:18:56 -427.088653 2.5876 BFGS: 232 18:18:57 -427.214970 2.6024 BFGS: 233 18:18:57 -427.341134 2.6166 BFGS: 234 18:18:57 -427.467582 2.6265 BFGS: 235 18:18:57 -427.593915 2.6342 BFGS: 236 18:18:58 -427.720353 2.6382 BFGS: 237 18:18:58 -427.846537 2.6403 BFGS: 238 18:18:58 -427.972744 2.6384 BFGS: 239 18:18:58 -428.098559 2.6349 BFGS: 240 18:18:59 -428.224318 2.6271 BFGS: 241 18:18:59 -428.349595 2.6179 BFGS: 242 18:18:59 -428.474680 2.6041 BFGS: 243 18:18:59 -428.599125 2.5870 BFGS: 244 18:18:59 -428.723356 2.5675 BFGS: 245 18:19:00 -428.846744 2.5491 BFGS: 246 18:19:00 -428.969869 2.5219 BFGS: 247 18:19:00 -429.091997 2.4932 BFGS: 248 18:19:00 -429.214080 2.4589 BFGS: 249 18:19:00 -429.334451 2.4280 BFGS: 250 18:19:01 -429.454458 2.3885 BFGS: 251 18:19:01 -429.573362 2.3488 BFGS: 252 18:19:01 -429.691658 2.3027 BFGS: 253 18:19:01 -429.808781 2.2563 BFGS: 254 18:19:01 -429.925072 2.2050 BFGS: 255 18:19:02 -430.040077 2.1652 BFGS: 256 18:19:02 -430.154135 2.1426 BFGS: 257 18:19:02 -430.266842 2.1192 BFGS: 258 18:19:02 -430.378555 2.0946 BFGS: 259 18:19:02 -430.488724 2.0639 BFGS: 260 18:19:03 -430.597740 2.0305 BFGS: 261 18:19:03 -430.705155 1.9946 BFGS: 262 18:19:03 -430.811454 1.9567 BFGS: 263 18:19:03 -430.916246 1.9147 BFGS: 264 18:19:03 -431.019766 1.8716 BFGS: 265 18:19:03 -431.121554 1.8256 BFGS: 266 18:19:03 -431.222348 1.7800 BFGS: 267 18:19:04 -431.321618 1.7642 BFGS: 268 18:19:04 -431.419422 1.7410 BFGS: 269 18:19:04 -431.515349 1.7206 BFGS: 270 18:19:04 -431.608116 1.6870 BFGS: 271 18:19:04 -431.696433 1.6552 BFGS: 272 18:19:04 -431.781734 1.6097 BFGS: 273 18:19:05 -431.863119 1.5649 BFGS: 274 18:19:05 -431.941772 1.5066 BFGS: 275 18:19:05 -432.017432 1.4463 BFGS: 276 18:19:05 -432.092062 1.3684 BFGS: 277 18:19:05 -432.163810 1.2930 BFGS: 278 18:19:05 -432.235258 1.2505 BFGS: 279 18:19:05 -432.305330 1.2993 BFGS: 280 18:19:05 -432.376204 1.3522 BFGS: 281 18:19:06 -432.447014 1.3901 BFGS: 282 18:19:06 -432.519910 1.4238 BFGS: 283 18:19:06 -432.594374 1.4405 BFGS: 284 18:19:07 -432.672575 1.4498 BFGS: 285 18:19:07 -432.754899 1.4368 BFGS: 286 18:19:07 -432.844284 1.4127 BFGS: 287 18:19:07 -432.933485 1.3693 BFGS: 288 18:19:07 -433.016392 1.3216 BFGS: 289 18:19:08 -433.095060 1.2610 BFGS: 290 18:19:08 -433.171531 1.2014 BFGS: 291 18:19:08 -433.246480 1.1537 BFGS: 292 18:19:08 -433.320720 1.2149 BFGS: 293 18:19:08 -433.394534 1.2671 BFGS: 294 18:19:08 -433.468323 1.3171 BFGS: 295 18:19:09 -433.542091 1.3617 BFGS: 296 18:19:09 -433.616256 1.4176 BFGS: 297 18:19:09 -433.690460 1.4897 BFGS: 298 18:19:09 -433.764948 1.5554 BFGS: 299 18:19:09 -433.839467 1.6144 BFGS: 300 18:19:10 -433.914127 1.6696 BFGS: 301 18:19:10 -433.988754 1.7185 BFGS: 302 18:19:10 -434.063413 1.7648 BFGS: 303 18:19:10 -434.137949 1.8029 BFGS: 304 18:19:10 -434.212384 1.8445 BFGS: 305 18:19:10 -434.286319 1.8782 BFGS: 306 18:19:10 -434.359974 1.9066 BFGS: 307 18:19:11 -434.432862 1.9271 BFGS: 308 18:19:11 -434.505015 1.9468 BFGS: 309 18:19:11 -434.576213 1.9519 BFGS: 310 18:19:11 -434.646160 1.9570 BFGS: 311 18:19:11 -434.714831 1.9606 BFGS: 312 18:19:11 -434.781997 1.9520 BFGS: 313 18:19:12 -434.847920 1.9356 BFGS: 314 18:19:12 -434.911621 1.9168 BFGS: 315 18:19:12 -434.973473 1.8916 BFGS: 316 18:19:12 -435.033345 1.8546 BFGS: 317 18:19:12 -435.090891 1.8100 BFGS: 318 18:19:12 -435.146067 1.7547 BFGS: 319 18:19:12 -435.198969 1.6902 BFGS: 320 18:19:13 -435.249225 1.6178 BFGS: 321 18:19:13 -435.296916 1.5316 BFGS: 322 18:19:13 -435.342098 1.4307 BFGS: 323 18:19:13 -435.384836 1.3178 BFGS: 324 18:19:13 -435.425333 1.1880 BFGS: 325 18:19:13 -435.463745 1.0511 BFGS: 326 18:19:13 -435.500558 0.9210 BFGS: 327 18:19:14 -435.536973 0.8609 BFGS: 328 18:19:14 -435.573676 0.7831 BFGS: 329 18:19:14 -435.603396 0.6923 BFGS: 330 18:19:14 -435.630908 0.5837 BFGS: 331 18:19:14 -435.658328 0.4630 BFGS: 332 18:19:14 -435.684435 0.3252 BFGS: 333 18:19:14 -435.704902 0.2584 BFGS: 334 18:19:15 -435.717714 0.1919 BFGS: 335 18:19:15 -435.723553 0.1067 BFGS: 336 18:19:15 -435.724364 0.0677 BFGS: 337 18:19:15 -435.724828 0.0545 BFGS: 338 18:19:15 -435.724956 0.0479 BFGS: 339 18:19:15 -435.725073 0.0316 BFGS: 340 18:19:16 -435.725158 0.0328 BFGS: 341 18:19:16 -435.725210 0.0357 BFGS: 342 18:19:16 -435.725254 0.0340 BFGS: 343 18:19:16 -435.725309 0.0278 BFGS: 344 18:19:16 -435.725373 0.0281 BFGS: 345 18:19:16 -435.725452 0.0398 BFGS: 346 18:19:16 -435.725571 0.0481 BFGS: 347 18:19:16 -435.725772 0.0579 BFGS: 348 18:19:17 -435.726075 0.0506 BFGS: 349 18:19:17 -435.726415 0.0568 BFGS: 350 18:19:17 -435.726693 0.0738 BFGS: 351 18:19:17 -435.726843 0.0660 BFGS: 352 18:19:17 -435.727186 0.0912 BFGS: 353 18:19:18 -435.727458 0.1067 BFGS: 354 18:19:18 -435.728154 0.1175 BFGS: 355 18:19:18 -435.728793 0.1162 BFGS: 356 18:19:18 -435.729330 0.0873 BFGS: 357 18:19:18 -435.729618 0.0680 BFGS: 358 18:19:18 -435.729756 0.0369 BFGS: 359 18:19:18 -435.729803 0.0221 BFGS: 360 18:19:18 -435.729831 0.0155 BFGS: 361 18:19:19 -435.729853 0.0150 BFGS: 362 18:19:19 -435.729875 0.0199 BFGS: 363 18:19:19 -435.729893 0.0201 BFGS: 364 18:19:19 -435.729905 0.0138 BFGS: 365 18:19:19 -435.729911 0.0058 BFGS: 366 18:19:19 -435.729913 0.0029 BFGS: 367 18:19:19 -435.729914 0.0009 BFGS: 368 18:19:19 -435.729914 0.0003 BFGS: 369 18:19:20 -435.729914 0.0002 BFGS: 370 18:19:20 -435.729914 0.0001 BFGS: 371 18:19:20 -435.729914 0.0000 BFGS: 372 18:19:20 -435.729914 0.0000 BFGS: 373 18:19:20 -435.729914 0.0000 BFGS: 374 18:19:20 -435.729914 0.0000 BFGS: 375 18:19:20 -435.729914 0.0000 BFGS: 376 18:19:20 -435.729914 0.0000 BFGS: 377 18:19:21 -435.729914 0.0000 BFGS: 378 18:19:21 -435.729914 0.0000 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