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 15:08:57 357.144032 643.161382 BFGS: 1 15:08:57 173.933859 274.671185 BFGS: 2 15:08:57 131.877029 273.637066 BFGS: 3 15:08:58 97.528299 249.629628 BFGS: 4 15:08:58 63.146337 226.082366 BFGS: 5 15:08:58 44.562909 209.161393 BFGS: 6 15:08:58 23.539020 192.232880 BFGS: 7 15:08:59 5.299025 174.350195 BFGS: 8 15:08:59 -13.223016 153.856847 BFGS: 9 15:09:00 -31.817875 131.315124 BFGS: 10 15:09:00 -49.108350 110.232396 BFGS: 11 15:09:00 -64.709218 91.107926 BFGS: 12 15:09:01 -78.370144 75.067148 BFGS: 13 15:09:01 -90.189209 61.383644 BFGS: 14 15:09:01 -100.151822 50.439190 BFGS: 15 15:09:02 -108.487795 41.465749 BFGS: 16 15:09:02 -115.418739 34.356949 BFGS: 17 15:09:02 -121.222153 28.591789 BFGS: 18 15:09:03 -126.128888 23.937717 BFGS: 19 15:09:03 -130.319837 20.119619 BFGS: 20 15:09:03 -133.933855 16.987166 BFGS: 21 15:09:04 -136.894288 14.567946 BFGS: 22 15:09:04 -139.388299 12.702235 BFGS: 23 15:09:04 -141.551124 11.283633 BFGS: 24 15:09:05 -143.480079 10.234654 BFGS: 25 15:09:05 -145.247758 9.489403 BFGS: 26 15:09:05 -146.909592 8.997718 BFGS: 27 15:09:06 -148.508447 8.718670 BFGS: 28 15:09:06 -150.079641 8.611542 BFGS: 29 15:09:06 -151.649393 8.643268 BFGS: 30 15:09:07 -153.252240 8.791279 BFGS: 31 15:09:07 -154.931597 9.049471 BFGS: 32 15:09:07 -156.743600 9.424999 BFGS: 33 15:09:08 -158.762922 9.936687 BFGS: 34 15:09:08 -160.945600 10.559692 BFGS: 35 15:09:08 -163.252934 11.220926 BFGS: 36 15:09:09 -165.686195 11.772502 BFGS: 37 15:09:09 -168.189225 11.889987 BFGS: 38 15:09:09 -170.589800 10.926872 BFGS: 39 15:09:10 -172.522676 7.855849 BFGS: 40 15:09:10 -173.396507 4.866472 BFGS: 41 15:09:10 -173.711742 4.521013 BFGS: 42 15:09:11 -173.914514 4.107328 BFGS: 43 15:09:11 -174.066108 4.045561 BFGS: 44 15:09:12 -174.205450 4.072333 BFGS: 45 15:09:12 -174.341792 4.079866 BFGS: 46 15:09:12 -174.477380 4.075420 BFGS: 47 15:09:13 -174.612376 4.062427 BFGS: 48 15:09:13 -174.746394 4.043020 BFGS: 49 15:09:13 -174.878951 4.018615 BFGS: 50 15:09:13 -175.009615 3.990215 BFGS: 51 15:09:14 -175.138055 3.958539 BFGS: 52 15:09:14 -175.264077 3.924137 BFGS: 53 15:09:14 -175.387518 3.887485 BFGS: 54 15:09:15 -175.508322 3.848466 BFGS: 55 15:09:15 -175.626475 3.807489 BFGS: 56 15:09:15 -175.741997 3.764589 BFGS: 57 15:09:16 -175.854926 3.719806 BFGS: 58 15:09:16 -175.965315 3.673142 BFGS: 59 15:09:16 -176.073375 3.623999 BFGS: 60 15:09:17 -176.178837 3.574234 BFGS: 61 15:09:17 -176.282001 3.522482 BFGS: 62 15:09:17 -176.382894 3.468231 BFGS: 63 15:09:17 -176.481576 3.411377 BFGS: 64 15:09:18 -176.578076 3.353928 BFGS: 65 15:09:18 -176.672461 3.293040 BFGS: 66 15:09:18 -176.764777 3.229851 BFGS: 67 15:09:19 -176.855076 3.168336 BFGS: 68 15:09:19 -176.943420 3.220815 BFGS: 69 15:09:19 -177.029880 3.269016 BFGS: 70 15:09:20 -177.114545 3.312946 BFGS: 71 15:09:20 -177.197533 3.352106 BFGS: 72 15:09:20 -177.278912 3.388104 BFGS: 73 15:09:21 -177.358815 3.418861 BFGS: 74 15:09:21 -177.437408 3.445447 BFGS: 75 15:09:21 -177.514770 3.468101 BFGS: 76 15:09:21 -177.591078 3.485346 BFGS: 77 15:09:22 -177.666497 3.498093 BFGS: 78 15:09:22 -177.741314 3.507202 BFGS: 79 15:09:22 -177.815499 3.509954 BFGS: 80 15:09:23 -177.889341 3.508340 BFGS: 81 15:09:23 -177.963029 3.501391 BFGS: 82 15:09:23 -178.036749 3.489371 BFGS: 83 15:09:23 -178.110685 3.472164 BFGS: 84 15:09:24 -178.185009 3.449793 BFGS: 85 15:09:24 -178.259886 3.422307 BFGS: 86 15:09:24 -178.335463 3.389810 BFGS: 87 15:09:24 -178.411872 3.352469 BFGS: 88 15:09:25 -178.489224 3.310512 BFGS: 89 15:09:25 -178.567614 3.264236 BFGS: 90 15:09:25 -178.647114 3.214004 BFGS: 91 15:09:25 -178.727778 3.160244 BFGS: 92 15:09:25 -178.809641 3.103442 BFGS: 93 15:09:26 -178.892719 3.044131 BFGS: 94 15:09:26 -178.977006 2.982877 BFGS: 95 15:09:26 -179.062468 2.920243 BFGS: 96 15:09:26 -179.149004 2.856713 BFGS: 97 15:09:27 -179.235916 2.791387 BFGS: 98 15:09:27 -179.323762 2.725304 BFGS: 99 15:09:27 -179.413096 2.657234 BFGS: 100 15:09:27 -179.504583 2.587604 BFGS: 101 15:09:28 -179.598700 2.516969 BFGS: 102 15:09:28 -179.696100 2.442204 BFGS: 103 15:09:28 -179.797032 2.367271 BFGS: 104 15:09:29 -179.902280 2.289621 BFGS: 105 15:09:29 -180.012465 2.208827 BFGS: 106 15:09:29 -180.127928 2.124841 BFGS: 107 15:09:30 -180.249088 2.168694 BFGS: 108 15:09:30 -180.377398 2.233612 BFGS: 109 15:09:30 -180.513252 2.300093 BFGS: 110 15:09:31 -180.656729 2.370934 BFGS: 111 15:09:31 -180.808578 2.445696 BFGS: 112 15:09:31 -180.969614 2.524820 BFGS: 113 15:09:31 -181.140748 2.608586 BFGS: 114 15:09:32 -181.323029 2.697326 BFGS: 115 15:09:32 -181.517625 2.839239 BFGS: 116 15:09:32 -181.725581 2.993864 BFGS: 117 15:09:33 -181.948290 3.151129 BFGS: 118 15:09:33 -182.187352 3.309550 BFGS: 119 15:09:33 -182.445485 3.471037 BFGS: 120 15:09:34 -182.723875 3.635163 BFGS: 121 15:09:34 -183.024561 3.801403 BFGS: 122 15:09:34 -183.350152 3.970144 BFGS: 123 15:09:34 -183.703660 4.141592 BFGS: 124 15:09:35 -184.088703 4.316026 BFGS: 125 15:09:35 -184.509477 4.493288 BFGS: 126 15:09:35 -184.970459 4.675195 BFGS: 127 15:09:36 -185.477184 4.860171 BFGS: 128 15:09:36 -186.036246 5.049735 BFGS: 129 15:09:36 -186.655252 5.243692 BFGS: 130 15:09:36 -187.343109 5.498192 BFGS: 131 15:09:37 -188.109906 5.840270 BFGS: 132 15:09:37 -188.967301 6.214211 BFGS: 133 15:09:37 -189.927564 6.617886 BFGS: 134 15:09:38 -191.002702 7.043792 BFGS: 135 15:09:38 -192.202002 7.474188 BFGS: 136 15:09:38 -193.527323 7.873698 BFGS: 137 15:09:38 -194.964765 8.178978 BFGS: 138 15:09:39 -196.471807 8.289391 BFGS: 139 15:09:39 -197.960513 8.077024 BFGS: 140 15:09:39 -199.317368 7.448378 BFGS: 141 15:09:40 -200.461051 7.285961 BFGS: 142 15:09:40 -201.374635 7.198018 BFGS: 143 15:09:40 -202.098136 7.029578 BFGS: 144 15:09:40 -202.686242 6.799158 BFGS: 145 15:09:41 -203.181825 6.526819 BFGS: 146 15:09:41 -203.614722 6.226575 BFGS: 147 15:09:41 -204.006271 5.900778 BFGS: 148 15:09:41 -204.371540 5.551856 BFGS: 149 15:09:42 -204.720369 5.182414 BFGS: 150 15:09:42 -205.058649 4.796326 BFGS: 151 15:09:42 -205.389293 4.400215 BFGS: 152 15:09:42 -205.713579 4.002053 BFGS: 153 15:09:43 -206.031956 3.610990 BFGS: 154 15:09:43 -206.344619 3.680692 BFGS: 155 15:09:43 -206.651778 3.719178 BFGS: 156 15:09:43 -206.953758 3.809117 BFGS: 157 15:09:44 -207.239463 3.941784 BFGS: 158 15:09:44 -207.509638 4.048081 BFGS: 159 15:09:44 -207.768489 4.130868 BFGS: 160 15:09:45 -208.018657 4.195059 BFGS: 161 15:09:45 -208.262352 4.242330 BFGS: 162 15:09:45 -208.501177 4.274786 BFGS: 163 15:09:45 -208.736231 4.294699 BFGS: 164 15:09:46 -208.968369 4.303958 BFGS: 165 15:09:46 -209.198186 4.304283 BFGS: 166 15:09:46 -209.426275 4.319370 BFGS: 167 15:09:46 -209.653019 4.403053 BFGS: 168 15:09:46 -209.878602 4.476716 BFGS: 169 15:09:47 -210.103367 4.544379 BFGS: 170 15:09:47 -210.327302 4.608568 BFGS: 171 15:09:47 -210.550997 4.662523 BFGS: 172 15:09:47 -210.774506 4.715298 BFGS: 173 15:09:48 -210.998274 4.760045 BFGS: 174 15:09:48 -211.222543 4.803547 BFGS: 175 15:09:48 -211.447758 4.838572 BFGS: 176 15:09:48 -211.673465 4.858494 BFGS: 177 15:09:49 -211.901472 4.863859 BFGS: 178 15:09:49 -212.132674 4.874745 BFGS: 179 15:09:49 -212.369319 4.871194 BFGS: 180 15:09:49 -212.612357 4.875220 BFGS: 181 15:09:49 -212.861774 4.871706 BFGS: 182 15:09:50 -213.118229 4.875307 BFGS: 183 15:09:50 -213.382923 4.866820 BFGS: 184 15:09:50 -213.656191 4.872069 BFGS: 185 15:09:50 -213.939222 4.840558 BFGS: 186 15:09:51 -214.231801 4.874425 BFGS: 187 15:09:51 -214.533110 4.810657 BFGS: 188 15:09:51 -214.839095 4.899643 BFGS: 189 15:09:51 -215.151936 4.739907 BFGS: 190 15:09:51 -215.466126 5.099458 BFGS: 191 15:09:52 -215.661189 9.737209 BFGS: 192 15:09:52 -216.015179 9.261268 BFGS: 193 15:09:52 -216.394952 7.991517 BFGS: 194 15:09:52 -216.717202 9.089595 BFGS: 195 15:09:53 -217.051423 9.685555 BFGS: 196 15:09:53 -217.384753 10.223887 BFGS: 197 15:09:53 -217.715867 10.726252 BFGS: 198 15:09:53 -218.041645 11.195866 BFGS: 199 15:09:54 -218.360114 11.647150 BFGS: 200 15:09:54 -218.668722 12.075245 BFGS: 201 15:09:54 -218.964938 12.484628 BFGS: 202 15:09:54 -219.247239 12.871332 BFGS: 203 15:09:55 -219.511426 13.229177 BFGS: 204 15:09:55 -219.747414 13.541879 BFGS: 205 15:09:55 -219.960517 13.811581 BFGS: 206 15:09:55 -220.159042 14.044395 BFGS: 207 15:09:56 -220.352257 14.239481 BFGS: 208 15:09:56 -220.548218 14.402100 BFGS: 209 15:09:56 -220.752078 14.530892 BFGS: 210 15:09:56 -220.966016 14.611952 BFGS: 211 15:09:56 -221.190969 14.639229 BFGS: 212 15:09:57 -221.426514 14.605404 BFGS: 213 15:09:57 -221.672781 14.502327 BFGS: 214 15:09:57 -221.928936 14.310078 BFGS: 215 15:09:58 -222.194749 14.035442 BFGS: 216 15:09:58 -222.470601 13.673335 BFGS: 217 15:09:58 -222.755986 13.236841 BFGS: 218 15:09:58 -223.049843 12.739972 BFGS: 219 15:09:59 -223.350476 12.205604 BFGS: 220 15:09:59 -223.655793 11.652339 BFGS: 221 15:09:59 -223.963631 11.097961 BFGS: 222 15:09:59 -224.271782 10.551185 BFGS: 223 15:10:00 -224.578809 10.024208 BFGS: 224 15:10:00 -224.883730 9.513159 BFGS: 225 15:10:00 -225.185966 9.018594 BFGS: 226 15:10:00 -225.485259 8.536100 BFGS: 227 15:10:01 -225.781573 8.062220 BFGS: 228 15:10:01 -226.075145 7.592724 BFGS: 229 15:10:01 -226.365486 7.124738 BFGS: 230 15:10:01 -226.653607 6.652959 BFGS: 231 15:10:01 -226.939698 6.175539 BFGS: 232 15:10:02 -227.224119 5.690203 BFGS: 233 15:10:02 -227.507289 5.194728 BFGS: 234 15:10:02 -227.784701 5.150384 BFGS: 235 15:10:02 -228.052966 5.213131 BFGS: 236 15:10:02 -228.313308 5.263275 BFGS: 237 15:10:03 -228.566987 5.301279 BFGS: 238 15:10:03 -228.814559 5.330469 BFGS: 239 15:10:03 -229.057394 5.351234 BFGS: 240 15:10:03 -229.296611 5.364877 BFGS: 241 15:10:03 -229.532551 5.371701 BFGS: 242 15:10:04 -229.766475 5.373437 BFGS: 243 15:10:04 -229.999019 5.370211 BFGS: 244 15:10:04 -230.230900 5.370851 BFGS: 245 15:10:04 -230.462338 5.355815 BFGS: 246 15:10:04 -230.694331 5.552274 BFGS: 247 15:10:05 -230.926953 5.821636 BFGS: 248 15:10:05 -231.160795 6.089473 BFGS: 249 15:10:05 -231.395564 6.360545 BFGS: 250 15:10:05 -231.631948 6.631901 BFGS: 251 15:10:05 -231.870563 6.903729 BFGS: 252 15:10:06 -232.111544 7.175614 BFGS: 253 15:10:06 -232.354769 7.449282 BFGS: 254 15:10:06 -232.600995 7.723039 BFGS: 255 15:10:06 -232.849954 7.996477 BFGS: 256 15:10:06 -233.101952 8.270504 BFGS: 257 15:10:07 -233.357083 8.544814 BFGS: 258 15:10:07 -233.615565 8.819396 BFGS: 259 15:10:07 -233.877429 9.094567 BFGS: 260 15:10:07 -234.142863 9.369854 BFGS: 261 15:10:07 -234.411960 9.644884 BFGS: 262 15:10:08 -234.684875 9.919437 BFGS: 263 15:10:08 -234.961743 10.193043 BFGS: 264 15:10:08 -235.242719 10.465325 BFGS: 265 15:10:08 -235.527902 10.735427 BFGS: 266 15:10:08 -235.817557 11.002527 BFGS: 267 15:10:09 -236.111871 11.265676 BFGS: 268 15:10:09 -236.411193 11.523853 BFGS: 269 15:10:09 -236.715521 11.776798 BFGS: 270 15:10:09 -237.025290 12.021027 BFGS: 271 15:10:09 -237.341344 12.255288 BFGS: 272 15:10:10 -237.663385 12.485838 BFGS: 273 15:10:10 -237.991679 12.694475 BFGS: 274 15:10:10 -238.328047 12.886719 BFGS: 275 15:10:10 -238.672244 13.055441 BFGS: 276 15:10:10 -239.025914 13.198803 BFGS: 277 15:10:11 -239.383413 13.307687 BFGS: 278 15:10:11 -239.742599 13.375136 BFGS: 279 15:10:11 -240.103266 13.621647 BFGS: 280 15:10:11 -240.467806 13.936177 BFGS: 281 15:10:12 -240.836136 14.234260 BFGS: 282 15:10:12 -241.210417 14.510327 BFGS: 283 15:10:12 -241.591414 14.764942 BFGS: 284 15:10:12 -241.981346 14.993128 BFGS: 285 15:10:13 -242.381019 15.194972 BFGS: 286 15:10:13 -242.790955 15.364783 BFGS: 287 15:10:13 -243.212615 15.498989 BFGS: 288 15:10:13 -243.648482 15.591475 BFGS: 289 15:10:13 -244.096445 15.637657 BFGS: 290 15:10:14 -244.559420 15.621141 BFGS: 291 15:10:14 -245.033717 15.538968 BFGS: 292 15:10:14 -245.524796 15.361753 BFGS: 293 15:10:14 -246.028340 15.100388 BFGS: 294 15:10:14 -246.554647 14.709830 BFGS: 295 15:10:15 -247.096557 14.215958 BFGS: 296 15:10:15 -247.668534 13.553243 BFGS: 297 15:10:15 -248.257730 12.817229 BFGS: 298 15:10:15 -248.875298 11.948657 BFGS: 299 15:10:16 -249.508398 11.026749 BFGS: 300 15:10:16 -250.170055 9.985419 BFGS: 301 15:10:16 -250.854173 8.873076 BFGS: 302 15:10:16 -251.525334 7.668343 BFGS: 303 15:10:17 -252.066370 7.114432 BFGS: 304 15:10:17 -252.509347 6.855511 BFGS: 305 15:10:17 -252.881986 6.514942 BFGS: 306 15:10:18 -253.203472 6.114950 BFGS: 307 15:10:18 -253.486969 5.650261 BFGS: 308 15:10:18 -253.740860 5.142273 BFGS: 309 15:10:18 -253.970614 4.586937 BFGS: 310 15:10:19 -254.179708 4.001837 BFGS: 311 15:10:19 -254.370235 3.402856 BFGS: 312 15:10:19 -254.543299 3.340469 BFGS: 313 15:10:19 -254.699702 3.412393 BFGS: 314 15:10:20 -254.838282 3.763073 BFGS: 315 15:10:20 -254.959316 4.125020 BFGS: 316 15:10:20 -255.062972 4.494373 BFGS: 317 15:10:20 -255.148937 5.117862 BFGS: 318 15:10:21 -255.218375 5.988079 BFGS: 319 15:10:21 -255.274970 6.830464 BFGS: 320 15:10:21 -255.329952 7.558765 BFGS: 321 15:10:21 -255.401404 8.001033 BFGS: 322 15:10:22 -255.518184 8.160626 BFGS: 323 15:10:22 -255.644303 8.094732 BFGS: 324 15:10:22 -255.783316 7.837455 BFGS: 325 15:10:22 -255.932336 7.440929 BFGS: 326 15:10:23 -256.092193 6.927355 BFGS: 327 15:10:23 -256.262681 6.281220 BFGS: 328 15:10:23 -256.445062 5.531383 BFGS: 329 15:10:24 -256.640241 4.676097 BFGS: 330 15:10:24 -256.817954 4.648601 BFGS: 331 15:10:24 -256.983503 4.640392 BFGS: 332 15:10:24 -257.141955 4.601992 BFGS: 333 15:10:25 -257.295465 4.655937 BFGS: 334 15:10:25 -257.444703 5.096890 BFGS: 335 15:10:25 -257.589919 5.504334 BFGS: 336 15:10:25 -257.730408 5.876547 BFGS: 337 15:10:26 -257.867739 6.216266 BFGS: 338 15:10:26 -258.001410 6.525573 BFGS: 339 15:10:26 -258.132326 6.798957 BFGS: 340 15:10:27 -258.260582 7.045306 BFGS: 341 15:10:27 -258.386274 7.265282 BFGS: 342 15:10:27 -258.512917 7.459177 BFGS: 343 15:10:27 -258.636594 7.622280 BFGS: 344 15:10:28 -258.758009 7.769240 BFGS: 345 15:10:28 -258.879297 7.883917 BFGS: 346 15:10:28 -258.999792 7.979276 BFGS: 347 15:10:28 -259.118783 8.053700 BFGS: 348 15:10:29 -259.238195 8.087405 BFGS: 349 15:10:29 -259.356484 8.103908 BFGS: 350 15:10:29 -259.474381 8.083849 BFGS: 351 15:10:30 -259.591050 8.044035 BFGS: 352 15:10:30 -259.707039 7.965611 BFGS: 353 15:10:30 -259.821448 7.865326 BFGS: 354 15:10:30 -259.934829 7.722525 BFGS: 355 15:10:31 -260.046110 7.555629 BFGS: 356 15:10:31 -260.155975 7.340127 BFGS: 357 15:10:31 -260.262362 7.104429 BFGS: 358 15:10:32 -260.367417 6.802540 BFGS: 359 15:10:32 -260.468251 6.482825 BFGS: 360 15:10:32 -260.566399 6.085961 BFGS: 361 15:10:32 -260.659858 5.658766 BFGS: 362 15:10:33 -260.750129 5.123015 BFGS: 363 15:10:33 -260.833422 4.563360 BFGS: 364 15:10:33 -260.912719 3.830610 BFGS: 365 15:10:33 -260.981955 3.082238 BFGS: 366 15:10:34 -261.046265 2.353907 BFGS: 367 15:10:34 -261.093583 2.978347 BFGS: 368 15:10:34 -261.119508 2.783936 BFGS: 369 15:10:35 -261.159280 2.867532 BFGS: 370 15:10:35 -261.175298 2.751495 BFGS: 371 15:10:35 -261.179106 2.705221 BFGS: 372 15:10:35 -261.182090 2.672644 BFGS: 373 15:10:36 -261.191531 2.593003 BFGS: 374 15:10:36 -261.209942 2.564732 BFGS: 375 15:10:36 -261.242777 2.908909 BFGS: 376 15:10:37 -261.271736 3.073093 BFGS: 377 15:10:37 -261.300330 3.141326 BFGS: 378 15:10:37 -261.328796 3.150223 BFGS: 379 15:10:37 -261.357055 3.119181 BFGS: 380 15:10:38 -261.384954 3.059677 BFGS: 381 15:10:38 -261.412387 2.979159 BFGS: 382 15:10:38 -261.439269 2.882518 BFGS: 383 15:10:38 -261.465527 2.773078 BFGS: 384 15:10:39 -261.491092 2.653117 BFGS: 385 15:10:39 -261.515900 2.524233 BFGS: 386 15:10:39 -261.539880 2.387568 BFGS: 387 15:10:40 -261.562961 2.243957 BFGS: 388 15:10:40 -261.585067 2.094029 BFGS: 389 15:10:40 -261.606115 1.938270 BFGS: 390 15:10:40 -261.626022 1.777071 BFGS: 391 15:10:41 -261.644696 1.610759 BFGS: 392 15:10:41 -261.662041 1.439618 BFGS: 393 15:10:41 -261.677957 1.263909 BFGS: 394 15:10:42 -261.692344 1.083799 BFGS: 395 15:10:42 -261.705068 0.899724 BFGS: 396 15:10:42 -261.716011 0.719935 BFGS: 397 15:10:42 -261.725034 0.613507 BFGS: 398 15:10:43 -261.731974 0.493166 BFGS: 399 15:10:43 -261.736636 0.355208 BFGS: 400 15:10:43 -261.738728 0.190918 BFGS: 401 15:10:43 -261.738963 0.151244 BFGS: 402 15:10:44 -261.739388 0.079504 BFGS: 403 15:10:44 -261.739471 0.062838 BFGS: 404 15:10:44 -261.739507 0.033402 BFGS: 405 15:10:44 -261.739524 0.019029 BFGS: 406 15:10:45 -261.739535 0.011245 BFGS: 407 15:10:45 -261.739539 0.008288 BFGS: 408 15:10:45 -261.739540 0.004047 BFGS: 409 15:10:45 -261.739541 0.002150 BFGS: 410 15:10:46 -261.739541 0.000743 BFGS: 411 15:10:46 -261.739541 0.000453 BFGS: 412 15:10:46 -261.739541 0.000172 BFGS: 413 15:10:46 -261.739541 0.000051 BFGS: 414 15:10:47 -261.739541 0.000019 BFGS: 415 15:10:47 -261.739541 0.000010 BFGS: 416 15:10:47 -261.739541 0.000006 BFGS: 417 15:10:47 -261.739541 0.000001 BFGS: 418 15:10:48 -261.739541 0.000000 BFGS: 419 15:10:48 -261.739541 0.000000 BFGS: 420 15:10:48 -261.739541 0.000000 BFGS: 421 15:10:49 -261.739541 0.000000 BFGS: 422 15:10:49 -261.739541 0.000000 Minimization converged after 422 steps. Maximum force component: 3.966659297292212e-09 eV/Angstrom Maximum stress component: 3.360035579975875e-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 2.41197503e-01] [5.00000000e-01 5.00000000e-01 2.41197503e-01] [0.00000000e+00 5.00000000e-01 1.35102426e-01] [5.00000000e-01 0.00000000e+00 1.35102426e-01] [6.19619557e-01 2.70221815e-34 5.98264648e-02] [3.80380443e-01 3.03318685e-34 5.98264648e-02] [1.19619557e-01 5.00000000e-01 5.98264648e-02] [8.80380443e-01 5.00000000e-01 5.98264648e-02] [1.24211104e-01 7.44490207e-01 9.93306565e-01] [8.75788896e-01 2.55509793e-01 9.93306565e-01] [1.24211104e-01 2.55509793e-01 9.93306565e-01] [8.75788896e-01 7.44490207e-01 9.93306565e-01] [6.24211104e-01 2.44490207e-01 9.93306565e-01] [3.75788896e-01 7.55509793e-01 9.93306565e-01] [6.24211104e-01 7.55509793e-01 9.93306565e-01] [3.75788896e-01 2.44490207e-01 9.93306565e-01] [7.50784346e-01 0.00000000e+00 9.20574725e-01] [2.49215654e-01 0.00000000e+00 9.20574725e-01] [2.50784346e-01 5.00000000e-01 9.20574725e-01] [7.49215654e-01 5.00000000e-01 9.20574725e-01] [1.40412800e-35 8.01224964e-01 1.25585709e-01] [0.00000000e+00 1.98775036e-01 1.25585709e-01] [5.00000000e-01 3.01224964e-01 1.25585709e-01] [5.00000000e-01 6.98775036e-01 1.25585709e-01]] cellpar = Cell([5.52817366140747, 7.059284457306194, 15.135707053510044]) forces = [[ 0.00000000e+00 0.00000000e+00 1.01339622e-09] [ 0.00000000e+00 0.00000000e+00 1.01339622e-09] [ 0.00000000e+00 0.00000000e+00 1.55273073e-09] [ 0.00000000e+00 0.00000000e+00 1.55273073e-09] [ 3.14325841e-09 0.00000000e+00 -3.96665930e-09] [-3.14325841e-09 0.00000000e+00 -3.96665930e-09] [ 3.14325841e-09 0.00000000e+00 -3.96665930e-09] [-3.14325841e-09 0.00000000e+00 -3.96665930e-09] [ 1.25587312e-09 9.30459089e-10 3.62019512e-10] [-1.25587312e-09 -9.30459089e-10 3.62019512e-10] [ 1.25587312e-09 -9.30459089e-10 3.62019512e-10] [-1.25587312e-09 9.30459089e-10 3.62019512e-10] [ 1.25587312e-09 9.30459089e-10 3.62019512e-10] [-1.25587312e-09 -9.30459089e-10 3.62019512e-10] [ 1.25587312e-09 -9.30459089e-10 3.62019512e-10] [-1.25587312e-09 9.30459089e-10 3.62019512e-10] [ 1.21922386e-09 0.00000000e+00 2.72596048e-09] [-1.21922386e-09 0.00000000e+00 2.72596048e-09] [ 1.21922386e-09 0.00000000e+00 2.72596048e-09] [-1.21922386e-09 0.00000000e+00 2.72596048e-09] [ 0.00000000e+00 2.03283387e-09 -7.66402638e-10] [ 0.00000000e+00 -2.03283387e-09 -7.66402638e-10] [ 0.00000000e+00 2.03283387e-09 -7.66402638e-10] [ 0.00000000e+00 -2.03283387e-09 -7.66402638e-10]] stress = [-2.62370127e-11 -3.15989788e-11 3.36003558e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -10.905814198973857 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0