element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oC24_35_abdf_de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6007', '0.54915652', '0.98312171', '0.14015442', '0.1416429', '0.75108352', '0.14490343', '0.74996982', '0.99996516', '0.74921509', '0.060671503', '0.13491541', '0.74867083', '0.96715562'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.14015442] [0. 0.5 0.1416429 ] [0.75108352 0. 0.14490343] [0.13491541 0.74867083 0.96715562] [0.74996982 0. 0.99996516] [0. 0.74921509 0.0606715 ]] spacegroup = 35 cell = [[11.6007, 0, 0], [0, 6.3706, 0], [0, 0, 11.4049]] ========================================= Step Time Energy fmax BFGS: 0 16:05:45 357.144032 643.161382 BFGS: 1 16:05:46 173.933859 274.671185 BFGS: 2 16:05:46 131.877029 273.637066 BFGS: 3 16:05:46 97.528299 249.629628 BFGS: 4 16:05:46 63.146337 226.082366 BFGS: 5 16:05:47 44.562909 209.161393 BFGS: 6 16:05:47 23.539020 192.232880 BFGS: 7 16:05:48 5.299025 174.350195 BFGS: 8 16:05:48 -13.223016 153.856847 BFGS: 9 16:05:49 -31.817875 131.315124 BFGS: 10 16:05:49 -49.108350 110.232396 BFGS: 11 16:05:50 -64.709218 91.107926 BFGS: 12 16:05:50 -78.370144 75.067148 BFGS: 13 16:05:51 -90.189209 61.383644 BFGS: 14 16:05:51 -100.151822 50.439190 BFGS: 15 16:05:52 -108.487795 41.465749 BFGS: 16 16:05:52 -115.418739 34.356949 BFGS: 17 16:05:52 -121.222153 28.591789 BFGS: 18 16:05:53 -126.128888 23.937717 BFGS: 19 16:05:53 -130.319837 20.119619 BFGS: 20 16:05:54 -133.933855 16.987166 BFGS: 21 16:05:54 -136.894288 14.567946 BFGS: 22 16:05:55 -139.388299 12.702235 BFGS: 23 16:05:55 -141.551124 11.283633 BFGS: 24 16:05:55 -143.480079 10.234654 BFGS: 25 16:05:56 -145.247758 9.489403 BFGS: 26 16:05:56 -146.909592 8.997718 BFGS: 27 16:05:57 -148.508447 8.718670 BFGS: 28 16:05:57 -150.079641 8.611542 BFGS: 29 16:05:57 -151.649393 8.643268 BFGS: 30 16:05:58 -153.252240 8.791279 BFGS: 31 16:05:58 -154.931597 9.049471 BFGS: 32 16:05:58 -156.743600 9.424999 BFGS: 33 16:05:58 -158.762922 9.936687 BFGS: 34 16:05:58 -160.945600 10.559692 BFGS: 35 16:05:59 -163.252934 11.220926 BFGS: 36 16:05:59 -165.686195 11.772502 BFGS: 37 16:06:00 -168.189225 11.889987 BFGS: 38 16:06:00 -170.589800 10.926872 BFGS: 39 16:06:01 -172.522676 7.855849 BFGS: 40 16:06:01 -173.396507 4.866472 BFGS: 41 16:06:02 -173.711742 4.521013 BFGS: 42 16:06:02 -173.914514 4.107328 BFGS: 43 16:06:03 -174.066108 4.045561 BFGS: 44 16:06:03 -174.205450 4.072333 BFGS: 45 16:06:04 -174.341792 4.079866 BFGS: 46 16:06:05 -174.477380 4.075420 BFGS: 47 16:06:05 -174.612376 4.062427 BFGS: 48 16:06:05 -174.746394 4.043020 BFGS: 49 16:06:06 -174.878951 4.018615 BFGS: 50 16:06:07 -175.009615 3.990215 BFGS: 51 16:06:07 -175.138055 3.958539 BFGS: 52 16:06:07 -175.264077 3.924137 BFGS: 53 16:06:08 -175.387518 3.887485 BFGS: 54 16:06:08 -175.508322 3.848466 BFGS: 55 16:06:08 -175.626475 3.807489 BFGS: 56 16:06:08 -175.741997 3.764589 BFGS: 57 16:06:08 -175.854926 3.719806 BFGS: 58 16:06:09 -175.965315 3.673142 BFGS: 59 16:06:09 -176.073375 3.623999 BFGS: 60 16:06:09 -176.178837 3.574234 BFGS: 61 16:06:09 -176.282001 3.522482 BFGS: 62 16:06:09 -176.382894 3.468231 BFGS: 63 16:06:09 -176.481576 3.411377 BFGS: 64 16:06:09 -176.578076 3.353928 BFGS: 65 16:06:09 -176.672461 3.293040 BFGS: 66 16:06:09 -176.764777 3.229851 BFGS: 67 16:06:09 -176.855076 3.168336 BFGS: 68 16:06:09 -176.943420 3.220815 BFGS: 69 16:06:09 -177.029880 3.269016 BFGS: 70 16:06:09 -177.114545 3.312946 BFGS: 71 16:06:09 -177.197533 3.352106 BFGS: 72 16:06:09 -177.278912 3.388104 BFGS: 73 16:06:09 -177.358815 3.418861 BFGS: 74 16:06:09 -177.437408 3.445447 BFGS: 75 16:06:09 -177.514770 3.468101 BFGS: 76 16:06:09 -177.591078 3.485346 BFGS: 77 16:06:09 -177.666497 3.498093 BFGS: 78 16:06:09 -177.741314 3.507202 BFGS: 79 16:06:09 -177.815499 3.509954 BFGS: 80 16:06:09 -177.889341 3.508340 BFGS: 81 16:06:09 -177.963029 3.501391 BFGS: 82 16:06:09 -178.036749 3.489371 BFGS: 83 16:06:09 -178.110685 3.472164 BFGS: 84 16:06:09 -178.185009 3.449793 BFGS: 85 16:06:10 -178.259886 3.422307 BFGS: 86 16:06:10 -178.335463 3.389810 BFGS: 87 16:06:10 -178.411872 3.352469 BFGS: 88 16:06:10 -178.489224 3.310512 BFGS: 89 16:06:10 -178.567614 3.264236 BFGS: 90 16:06:10 -178.647114 3.214004 BFGS: 91 16:06:10 -178.727778 3.160244 BFGS: 92 16:06:10 -178.809641 3.103442 BFGS: 93 16:06:10 -178.892719 3.044131 BFGS: 94 16:06:10 -178.977006 2.982877 BFGS: 95 16:06:10 -179.062468 2.920243 BFGS: 96 16:06:10 -179.149004 2.856713 BFGS: 97 16:06:10 -179.235916 2.791387 BFGS: 98 16:06:10 -179.323762 2.725304 BFGS: 99 16:06:10 -179.413096 2.657234 BFGS: 100 16:06:10 -179.504583 2.587604 BFGS: 101 16:06:10 -179.598700 2.516969 BFGS: 102 16:06:10 -179.696100 2.442204 BFGS: 103 16:06:10 -179.797032 2.367271 BFGS: 104 16:06:10 -179.902280 2.289621 BFGS: 105 16:06:10 -180.012465 2.208827 BFGS: 106 16:06:10 -180.127928 2.124841 BFGS: 107 16:06:10 -180.249088 2.168694 BFGS: 108 16:06:10 -180.377398 2.233612 BFGS: 109 16:06:10 -180.513252 2.300093 BFGS: 110 16:06:10 -180.656729 2.370934 BFGS: 111 16:06:10 -180.808578 2.445696 BFGS: 112 16:06:10 -180.969614 2.524820 BFGS: 113 16:06:10 -181.140748 2.608586 BFGS: 114 16:06:10 -181.323029 2.697326 BFGS: 115 16:06:10 -181.517625 2.839239 BFGS: 116 16:06:10 -181.725581 2.993864 BFGS: 117 16:06:10 -181.948290 3.151129 BFGS: 118 16:06:10 -182.187352 3.309550 BFGS: 119 16:06:10 -182.445485 3.471037 BFGS: 120 16:06:10 -182.723875 3.635163 BFGS: 121 16:06:10 -183.024561 3.801403 BFGS: 122 16:06:10 -183.350152 3.970144 BFGS: 123 16:06:10 -183.703660 4.141592 BFGS: 124 16:06:10 -184.088703 4.316026 BFGS: 125 16:06:10 -184.509477 4.493288 BFGS: 126 16:06:11 -184.970459 4.675195 BFGS: 127 16:06:11 -185.477184 4.860171 BFGS: 128 16:06:11 -186.036246 5.049735 BFGS: 129 16:06:11 -186.655252 5.243692 BFGS: 130 16:06:11 -187.343109 5.498192 BFGS: 131 16:06:11 -188.109906 5.840270 BFGS: 132 16:06:11 -188.967301 6.214211 BFGS: 133 16:06:11 -189.927564 6.617886 BFGS: 134 16:06:11 -191.002702 7.043792 BFGS: 135 16:06:11 -192.202002 7.474188 BFGS: 136 16:06:11 -193.527323 7.873698 BFGS: 137 16:06:11 -194.964765 8.178978 BFGS: 138 16:06:11 -196.471807 8.289391 BFGS: 139 16:06:11 -197.960513 8.077024 BFGS: 140 16:06:11 -199.317368 7.448378 BFGS: 141 16:06:11 -200.461051 7.285961 BFGS: 142 16:06:11 -201.374635 7.198018 BFGS: 143 16:06:11 -202.098136 7.029578 BFGS: 144 16:06:11 -202.686242 6.799158 BFGS: 145 16:06:11 -203.181825 6.526819 BFGS: 146 16:06:11 -203.614722 6.226575 BFGS: 147 16:06:11 -204.006271 5.900778 BFGS: 148 16:06:11 -204.371540 5.551856 BFGS: 149 16:06:11 -204.720369 5.182414 BFGS: 150 16:06:11 -205.058649 4.796326 BFGS: 151 16:06:11 -205.389293 4.400215 BFGS: 152 16:06:11 -205.713579 4.002053 BFGS: 153 16:06:11 -206.031956 3.610990 BFGS: 154 16:06:11 -206.344619 3.680692 BFGS: 155 16:06:11 -206.651778 3.719178 BFGS: 156 16:06:11 -206.953758 3.809117 BFGS: 157 16:06:11 -207.239463 3.941784 BFGS: 158 16:06:11 -207.509638 4.048081 BFGS: 159 16:06:11 -207.768489 4.130868 BFGS: 160 16:06:11 -208.018657 4.195059 BFGS: 161 16:06:11 -208.262352 4.242330 BFGS: 162 16:06:11 -208.501177 4.274786 BFGS: 163 16:06:11 -208.736231 4.294699 BFGS: 164 16:06:11 -208.968369 4.303958 BFGS: 165 16:06:11 -209.198186 4.304283 BFGS: 166 16:06:11 -209.426275 4.319370 BFGS: 167 16:06:11 -209.653019 4.403053 BFGS: 168 16:06:11 -209.878602 4.476716 BFGS: 169 16:06:12 -210.103367 4.544379 BFGS: 170 16:06:12 -210.327302 4.608568 BFGS: 171 16:06:12 -210.550997 4.662523 BFGS: 172 16:06:12 -210.774506 4.715298 BFGS: 173 16:06:12 -210.998274 4.760045 BFGS: 174 16:06:12 -211.222543 4.803547 BFGS: 175 16:06:12 -211.447758 4.838572 BFGS: 176 16:06:12 -211.673465 4.858494 BFGS: 177 16:06:12 -211.901472 4.863859 BFGS: 178 16:06:12 -212.132674 4.874745 BFGS: 179 16:06:12 -212.369319 4.871194 BFGS: 180 16:06:12 -212.612357 4.875220 BFGS: 181 16:06:12 -212.861774 4.871706 BFGS: 182 16:06:12 -213.118229 4.875307 BFGS: 183 16:06:12 -213.382923 4.866820 BFGS: 184 16:06:12 -213.656191 4.872069 BFGS: 185 16:06:12 -213.939222 4.840558 BFGS: 186 16:06:12 -214.231801 4.874425 BFGS: 187 16:06:12 -214.533110 4.810657 BFGS: 188 16:06:12 -214.839095 4.899643 BFGS: 189 16:06:12 -215.151936 4.739907 BFGS: 190 16:06:12 -215.466126 5.099458 BFGS: 191 16:06:12 -215.661189 9.737208 BFGS: 192 16:06:12 -216.015179 9.261267 BFGS: 193 16:06:12 -216.394952 7.991517 BFGS: 194 16:06:12 -216.717202 9.089589 BFGS: 195 16:06:12 -217.051423 9.685549 BFGS: 196 16:06:12 -217.384753 10.223881 BFGS: 197 16:06:12 -217.715867 10.726246 BFGS: 198 16:06:13 -218.041646 11.195858 BFGS: 199 16:06:13 -218.360115 11.647142 BFGS: 200 16:06:14 -218.668723 12.075236 BFGS: 201 16:06:14 -218.964939 12.484619 BFGS: 202 16:06:14 -219.247240 12.871323 BFGS: 203 16:06:15 -219.511428 13.229167 BFGS: 204 16:06:15 -219.747416 13.541868 BFGS: 205 16:06:16 -219.960519 13.811570 BFGS: 206 16:06:16 -220.159045 14.044384 BFGS: 207 16:06:16 -220.352259 14.239469 BFGS: 208 16:06:17 -220.548221 14.402087 BFGS: 209 16:06:17 -220.752081 14.530878 BFGS: 210 16:06:18 -220.966020 14.611936 BFGS: 211 16:06:18 -221.190973 14.639211 BFGS: 212 16:06:18 -221.426518 14.605384 BFGS: 213 16:06:18 -221.672785 14.502305 BFGS: 214 16:06:19 -221.928941 14.310052 BFGS: 215 16:06:19 -222.194754 14.035414 BFGS: 216 16:06:20 -222.470606 13.673304 BFGS: 217 16:06:20 -222.755992 13.236807 BFGS: 218 16:06:20 -223.049850 12.739935 BFGS: 219 16:06:21 -223.350484 12.205564 BFGS: 220 16:06:21 -223.655801 11.652297 BFGS: 221 16:06:21 -223.963640 11.097917 BFGS: 222 16:06:22 -224.271791 10.551139 BFGS: 223 16:06:22 -224.578819 10.024160 BFGS: 224 16:06:22 -224.883741 9.513110 BFGS: 225 16:06:23 -225.185977 9.018544 BFGS: 226 16:06:23 -225.485271 8.536047 BFGS: 227 16:06:24 -225.781585 8.062166 BFGS: 228 16:06:24 -226.075158 7.592668 BFGS: 229 16:06:24 -226.365500 7.124681 BFGS: 230 16:06:24 -226.653620 6.652900 BFGS: 231 16:06:25 -226.939713 6.175479 BFGS: 232 16:06:25 -227.224133 5.690141 BFGS: 233 16:06:26 -227.507304 5.194663 BFGS: 234 16:06:26 -227.784717 5.150381 BFGS: 235 16:06:26 -228.052981 5.213128 BFGS: 236 16:06:26 -228.313323 5.263271 BFGS: 237 16:06:27 -228.567003 5.301275 BFGS: 238 16:06:27 -228.814574 5.330464 BFGS: 239 16:06:27 -229.057410 5.351229 BFGS: 240 16:06:27 -229.296626 5.364872 BFGS: 241 16:06:28 -229.532567 5.371696 BFGS: 242 16:06:28 -229.766491 5.373431 BFGS: 243 16:06:29 -229.999034 5.370205 BFGS: 244 16:06:29 -230.230916 5.370844 BFGS: 245 16:06:30 -230.462354 5.355808 BFGS: 246 16:06:31 -230.694347 5.552284 BFGS: 247 16:06:31 -230.926969 5.821645 BFGS: 248 16:06:31 -231.160811 6.089480 BFGS: 249 16:06:32 -231.395579 6.360551 BFGS: 250 16:06:32 -231.631964 6.631906 BFGS: 251 16:06:32 -231.870579 6.903733 BFGS: 252 16:06:32 -232.111560 7.175616 BFGS: 253 16:06:33 -232.354785 7.449282 BFGS: 254 16:06:33 -232.601011 7.723037 BFGS: 255 16:06:33 -232.849969 7.996473 BFGS: 256 16:06:34 -233.101967 8.270499 BFGS: 257 16:06:34 -233.357098 8.544807 BFGS: 258 16:06:35 -233.615580 8.819387 BFGS: 259 16:06:35 -233.877444 9.094557 BFGS: 260 16:06:35 -234.142877 9.369841 BFGS: 261 16:06:35 -234.411974 9.644870 BFGS: 262 16:06:36 -234.684889 9.919421 BFGS: 263 16:06:36 -234.961756 10.193025 BFGS: 264 16:06:37 -235.242732 10.465305 BFGS: 265 16:06:37 -235.527915 10.735406 BFGS: 266 16:06:38 -235.817570 11.002504 BFGS: 267 16:06:38 -236.111883 11.265651 BFGS: 268 16:06:39 -236.411204 11.523825 BFGS: 269 16:06:40 -236.715532 11.776769 BFGS: 270 16:06:40 -237.025301 12.020996 BFGS: 271 16:06:41 -237.341354 12.255254 BFGS: 272 16:06:41 -237.663395 12.485802 BFGS: 273 16:06:42 -237.991688 12.694437 BFGS: 274 16:06:42 -238.328056 12.886679 BFGS: 275 16:06:42 -238.672253 13.055398 BFGS: 276 16:06:43 -239.025923 13.198757 BFGS: 277 16:06:43 -239.383420 13.307638 BFGS: 278 16:06:43 -239.742605 13.375083 BFGS: 279 16:06:44 -240.103272 13.621711 BFGS: 280 16:06:44 -240.467811 13.936237 BFGS: 281 16:06:44 -240.836140 14.234316 BFGS: 282 16:06:44 -241.210421 14.510378 BFGS: 283 16:06:45 -241.591417 14.764987 BFGS: 284 16:06:45 -241.981350 14.993168 BFGS: 285 16:06:45 -242.381022 15.195005 BFGS: 286 16:06:45 -242.790959 15.364808 BFGS: 287 16:06:46 -243.212619 15.499007 BFGS: 288 16:06:46 -243.648486 15.591484 BFGS: 289 16:06:46 -244.096449 15.637656 BFGS: 290 16:06:47 -244.559425 15.621130 BFGS: 291 16:06:47 -245.033722 15.538946 BFGS: 292 16:06:48 -245.524802 15.361720 BFGS: 293 16:06:48 -246.028346 15.100345 BFGS: 294 16:06:48 -246.554655 14.709778 BFGS: 295 16:06:49 -247.096566 14.215899 BFGS: 296 16:06:49 -247.668545 13.553180 BFGS: 297 16:06:49 -248.257743 12.817165 BFGS: 298 16:06:50 -248.875310 11.948602 BFGS: 299 16:06:50 -249.508409 11.026703 BFGS: 300 16:06:51 -250.170066 9.985387 BFGS: 301 16:06:51 -250.854183 8.873057 BFGS: 302 16:06:52 -251.525344 7.668336 BFGS: 303 16:06:52 -252.066381 7.114467 BFGS: 304 16:06:53 -252.509359 6.855550 BFGS: 305 16:06:53 -252.881999 6.514985 BFGS: 306 16:06:54 -253.203485 6.114995 BFGS: 307 16:06:54 -253.486983 5.650309 BFGS: 308 16:06:55 -253.740874 5.142322 BFGS: 309 16:06:55 -253.970628 4.586988 BFGS: 310 16:06:56 -254.179722 4.001888 BFGS: 311 16:06:56 -254.370250 3.402819 BFGS: 312 16:06:57 -254.543314 3.340436 BFGS: 313 16:06:57 -254.699718 3.412382 BFGS: 314 16:06:58 -254.838298 3.763063 BFGS: 315 16:06:58 -254.959333 4.125010 BFGS: 316 16:06:59 -255.062989 4.494364 BFGS: 317 16:06:59 -255.148954 5.117839 BFGS: 318 16:06:59 -255.218392 5.988060 BFGS: 319 16:07:00 -255.274987 6.830451 BFGS: 320 16:07:01 -255.329968 7.558721 BFGS: 321 16:07:01 -255.401422 8.000994 BFGS: 322 16:07:02 -255.518201 8.160575 BFGS: 323 16:07:02 -255.644320 8.094675 BFGS: 324 16:07:02 -255.783333 7.837394 BFGS: 325 16:07:02 -255.932352 7.440867 BFGS: 326 16:07:03 -256.092208 6.927293 BFGS: 327 16:07:03 -256.262696 6.281163 BFGS: 328 16:07:04 -256.445078 5.531333 BFGS: 329 16:07:04 -256.640258 4.676063 BFGS: 330 16:07:04 -256.817969 4.648657 BFGS: 331 16:07:04 -256.983517 4.640465 BFGS: 332 16:07:04 -257.141969 4.602085 BFGS: 333 16:07:04 -257.295479 4.655704 BFGS: 334 16:07:05 -257.444718 5.096636 BFGS: 335 16:07:05 -257.589935 5.504067 BFGS: 336 16:07:05 -257.730427 5.876271 BFGS: 337 16:07:06 -257.867761 6.215988 BFGS: 338 16:07:06 -258.001434 6.525295 BFGS: 339 16:07:06 -258.132353 6.798683 BFGS: 340 16:07:06 -258.260611 7.045039 BFGS: 341 16:07:06 -258.386304 7.265022 BFGS: 342 16:07:06 -258.512950 7.458928 BFGS: 343 16:07:06 -258.636628 7.622041 BFGS: 344 16:07:06 -258.758044 7.769013 BFGS: 345 16:07:07 -258.879334 7.883701 BFGS: 346 16:07:07 -258.999829 7.979073 BFGS: 347 16:07:07 -259.118820 8.053509 BFGS: 348 16:07:07 -259.238232 8.087229 BFGS: 349 16:07:07 -259.356521 8.103746 BFGS: 350 16:07:07 -259.474418 8.083701 BFGS: 351 16:07:07 -259.591086 8.043901 BFGS: 352 16:07:08 -259.707074 7.965491 BFGS: 353 16:07:08 -259.821482 7.865221 BFGS: 354 16:07:08 -259.934862 7.722435 BFGS: 355 16:07:09 -260.046141 7.555553 BFGS: 356 16:07:09 -260.156004 7.340067 BFGS: 357 16:07:09 -260.262389 7.104382 BFGS: 358 16:07:10 -260.367442 6.802510 BFGS: 359 16:07:10 -260.468274 6.482807 BFGS: 360 16:07:11 -260.566419 6.085960 BFGS: 361 16:07:11 -260.659875 5.658777 BFGS: 362 16:07:11 -260.750143 5.123044 BFGS: 363 16:07:12 -260.833433 4.563399 BFGS: 364 16:07:12 -260.912726 3.830669 BFGS: 365 16:07:13 -260.981959 3.082303 BFGS: 366 16:07:13 -261.046265 2.353913 BFGS: 367 16:07:14 -261.093581 2.978387 BFGS: 368 16:07:14 -261.119504 2.783917 BFGS: 369 16:07:15 -261.159280 2.867433 BFGS: 370 16:07:15 -261.175297 2.751446 BFGS: 371 16:07:15 -261.179103 2.705207 BFGS: 372 16:07:16 -261.182088 2.672645 BFGS: 373 16:07:16 -261.191530 2.593050 BFGS: 374 16:07:17 -261.209943 2.564758 BFGS: 375 16:07:17 -261.242777 2.908850 BFGS: 376 16:07:17 -261.271736 3.072996 BFGS: 377 16:07:18 -261.300331 3.141211 BFGS: 378 16:07:18 -261.328798 3.150099 BFGS: 379 16:07:18 -261.357057 3.119052 BFGS: 380 16:07:19 -261.384956 3.059545 BFGS: 381 16:07:19 -261.412389 2.979027 BFGS: 382 16:07:19 -261.439270 2.882387 BFGS: 383 16:07:20 -261.465528 2.772949 BFGS: 384 16:07:20 -261.491093 2.652990 BFGS: 385 16:07:20 -261.515901 2.524109 BFGS: 386 16:07:21 -261.539881 2.387447 BFGS: 387 16:07:21 -261.562961 2.243840 BFGS: 388 16:07:21 -261.585067 2.093917 BFGS: 389 16:07:22 -261.606115 1.938163 BFGS: 390 16:07:22 -261.626021 1.776969 BFGS: 391 16:07:22 -261.644695 1.610663 BFGS: 392 16:07:22 -261.662040 1.439528 BFGS: 393 16:07:22 -261.677956 1.263826 BFGS: 394 16:07:23 -261.692343 1.083723 BFGS: 395 16:07:23 -261.705067 0.899656 BFGS: 396 16:07:23 -261.716010 0.719998 BFGS: 397 16:07:24 -261.725033 0.613566 BFGS: 398 16:07:24 -261.731973 0.493220 BFGS: 399 16:07:25 -261.736635 0.355255 BFGS: 400 16:07:25 -261.738728 0.190957 BFGS: 401 16:07:26 -261.738962 0.151274 BFGS: 402 16:07:26 -261.739388 0.079529 BFGS: 403 16:07:26 -261.739471 0.062859 BFGS: 404 16:07:27 -261.739507 0.033415 BFGS: 405 16:07:27 -261.739524 0.019034 BFGS: 406 16:07:28 -261.739535 0.011246 BFGS: 407 16:07:28 -261.739539 0.008288 BFGS: 408 16:07:29 -261.739540 0.004047 BFGS: 409 16:07:29 -261.739541 0.002151 BFGS: 410 16:07:30 -261.739541 0.000743 BFGS: 411 16:07:30 -261.739541 0.000453 BFGS: 412 16:07:31 -261.739541 0.000172 BFGS: 413 16:07:31 -261.739541 0.000051 BFGS: 414 16:07:32 -261.739541 0.000019 BFGS: 415 16:07:32 -261.739541 0.000010 BFGS: 416 16:07:32 -261.739541 0.000006 BFGS: 417 16:07:33 -261.739541 0.000001 BFGS: 418 16:07:33 -261.739541 0.000000 BFGS: 419 16:07:34 -261.739541 0.000000 BFGS: 420 16:07:34 -261.739541 0.000000 BFGS: 421 16:07:35 -261.739541 0.000000 BFGS: 422 16:07:35 -261.739541 0.000000 Minimization converged after 422 steps. Maximum force component: 3.9736187946965785e-09 eV/Angstrom Maximum stress component: 3.3692724957827545e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 2.41197562e-01] [5.00000000e-01 5.00000000e-01 2.41197562e-01] [0.00000000e+00 5.00000000e-01 1.35102453e-01] [5.00000000e-01 0.00000000e+00 1.35102453e-01] [6.19619557e-01 6.41044089e-34 5.98264688e-02] [3.80380443e-01 0.00000000e+00 5.98264688e-02] [1.19619557e-01 5.00000000e-01 5.98264688e-02] [8.80380443e-01 5.00000000e-01 5.98264688e-02] [1.24211104e-01 7.44490207e-01 9.93306549e-01] [8.75788896e-01 2.55509793e-01 9.93306549e-01] [1.24211104e-01 2.55509793e-01 9.93306549e-01] [8.75788896e-01 7.44490207e-01 9.93306549e-01] [6.24211104e-01 2.44490207e-01 9.93306549e-01] [3.75788896e-01 7.55509793e-01 9.93306549e-01] [6.24211104e-01 7.55509793e-01 9.93306549e-01] [3.75788896e-01 2.44490207e-01 9.93306549e-01] [7.50784346e-01 3.81095498e-35 9.20574686e-01] [2.49215654e-01 0.00000000e+00 9.20574686e-01] [2.50784346e-01 5.00000000e-01 9.20574686e-01] [7.49215654e-01 5.00000000e-01 9.20574686e-01] [0.00000000e+00 8.01224964e-01 1.25585733e-01] [1.95735701e-37 1.98775036e-01 1.25585733e-01] [5.00000000e-01 3.01224964e-01 1.25585733e-01] [5.00000000e-01 6.98775036e-01 1.25585733e-01]] cellpar = Cell([5.528173661407446, 7.059284457306137, 15.135702432716277]) forces = [[ 0.00000000e+00 0.00000000e+00 1.01582234e-09] [ 0.00000000e+00 0.00000000e+00 1.01582234e-09] [ 0.00000000e+00 0.00000000e+00 1.55154937e-09] [ 0.00000000e+00 0.00000000e+00 1.55154937e-09] [ 3.15260726e-09 0.00000000e+00 -3.97361879e-09] [-3.15260726e-09 0.00000000e+00 -3.97361879e-09] [ 3.15260726e-09 0.00000000e+00 -3.97361879e-09] [-3.15260726e-09 0.00000000e+00 -3.97361879e-09] [ 1.25986900e-09 9.33048508e-10 3.63129157e-10] [-1.25986900e-09 -9.33048508e-10 3.63129157e-10] [ 1.25986900e-09 -9.33048508e-10 3.63129157e-10] [-1.25986900e-09 9.33048508e-10 3.63129157e-10] [ 1.25986900e-09 9.33048508e-10 3.63129157e-10] [-1.25986900e-09 -9.33048508e-10 3.63129157e-10] [ 1.25986900e-09 -9.33048508e-10 3.63129157e-10] [-1.25986900e-09 9.33048508e-10 3.63129157e-10] [ 1.22738275e-09 0.00000000e+00 2.73179560e-09] [-1.22738275e-09 0.00000000e+00 2.73179560e-09] [ 1.22738275e-09 0.00000000e+00 2.73179560e-09] [-1.22738275e-09 0.00000000e+00 2.73179560e-09] [ 0.00000000e+00 2.03448943e-09 -7.68123873e-10] [ 0.00000000e+00 -2.03448943e-09 -7.68123873e-10] [ 0.00000000e+00 2.03448943e-09 -7.68123873e-10] [ 0.00000000e+00 -2.03448943e-09 -7.68123873e-10]] stress = [-2.63069840e-11 -3.16939187e-11 3.36927250e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -10.90581419897385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0