element(s): ['O', 'Ti'] AFLOW prototype label: A9B5_aP28_2_9i_ab4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.619', '0.66708435', '0.84124608', '71.7346', '70.7712', '74.9758', '0.98478992', '0.38235556', '0.84538001', '0.92352181', '0.91684898', '0.79455909', '0.86626943', '0.74415703', '0.53670376', '0.79689923', '0.28635079', '0.48901583', '0.76106857', '0.99871889', '0.19480301', '0.67201649', '0.59253765', '0.15542754', '0.63395023', '0.42725962', '0.86028595', '0.58966528', '0.94218299', '0.80042573', '0.54783833', '0.68430941', '0.52107539', '0.79120547', '0.65763538', '0.84487085', '0.79738386', '0.65084629', '0.34130167', '0.57763712', '0.27263095', '0.17838897', '0.57797096', '0.27902474', '0.67661832'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.98478992 0.38235556 0.84538001] [0.92352181 0.91684898 0.79455909] [0.86626943 0.74415703 0.53670376] [0.79689923 0.28635079 0.48901583] [0.76106857 0.99871889 0.19480301] [0.67201649 0.59253765 0.15542754] [0.63395023 0.42725962 0.86028595] [0.58966528 0.94218299 0.80042573] [0.54783833 0.68430941 0.52107539] [0. 0. 0. ] [0. 0. 0.5 ] [0.79120547 0.65763538 0.84487085] [0.79738386 0.65084629 0.34130167] [0.57763712 0.27263095 0.17838897] [0.57797096 0.27902474 0.67661832]] spacegroup = 2 cell = [[8.619, 0, 0], [1.4904515579661, 5.5530581046263, 0], [2.3879549676171, 1.712007694398, 6.6286764302502]] ========================================= Step Time Energy fmax BFGS: 0 17:07:53 -110.371420 101.231097 BFGS: 1 17:07:54 -136.128439 39.245666 BFGS: 2 17:07:54 -148.771649 55.121157 BFGS: 3 17:07:54 -156.121502 44.996788 BFGS: 4 17:07:55 -162.159328 42.836055 BFGS: 5 17:07:55 -168.034292 38.619154 BFGS: 6 17:07:56 -174.148104 34.912878 BFGS: 7 17:07:56 -180.575549 31.757580 BFGS: 8 17:07:57 -187.433919 28.076185 BFGS: 9 17:07:58 -194.488638 25.123443 BFGS: 10 17:07:59 -201.157541 21.524368 BFGS: 11 17:08:00 -207.605574 19.052626 BFGS: 12 17:08:00 -213.873518 16.587823 BFGS: 13 17:08:00 -220.021707 14.513714 BFGS: 14 17:08:01 -226.158360 13.011516 BFGS: 15 17:08:01 -231.513134 11.815231 BFGS: 16 17:08:01 -236.559498 10.949122 BFGS: 17 17:08:01 -241.193304 10.712003 BFGS: 18 17:08:02 -245.675797 10.521153 BFGS: 19 17:08:02 -249.897468 10.874603 BFGS: 20 17:08:02 -253.822283 11.823905 BFGS: 21 17:08:03 -257.382750 12.957100 BFGS: 22 17:08:04 -261.057873 13.286588 BFGS: 23 17:08:05 -264.663931 10.395171 BFGS: 24 17:08:05 -267.431149 9.976573 BFGS: 25 17:08:06 -269.591895 10.829223 BFGS: 26 17:08:06 -271.597207 12.931684 BFGS: 27 17:08:07 -273.567194 19.299377 BFGS: 28 17:08:08 -275.637686 24.364278 BFGS: 29 17:08:08 -278.174329 22.792521 BFGS: 30 17:08:09 -280.747795 16.015086 BFGS: 31 17:08:09 -283.507868 19.978555 BFGS: 32 17:08:10 -286.285541 25.638090 BFGS: 33 17:08:10 -288.912923 28.412246 BFGS: 34 17:08:11 -291.199679 24.562754 BFGS: 35 17:08:11 -293.134705 15.924301 BFGS: 36 17:08:12 -295.469652 13.746178 BFGS: 37 17:08:13 -297.671777 14.608673 BFGS: 38 17:08:13 -299.581981 15.265987 BFGS: 39 17:08:14 -301.355074 15.640588 BFGS: 40 17:08:15 -302.971794 15.945733 BFGS: 41 17:08:15 -304.541418 16.148490 BFGS: 42 17:08:16 -306.097092 16.284820 BFGS: 43 17:08:16 -307.657483 16.385916 BFGS: 44 17:08:17 -309.217802 16.462178 BFGS: 45 17:08:17 -310.775808 16.543261 BFGS: 46 17:08:18 -312.323361 16.647964 BFGS: 47 17:08:19 -313.836371 16.790157 BFGS: 48 17:08:19 -315.288755 16.946160 BFGS: 49 17:08:20 -316.714140 17.048462 BFGS: 50 17:08:20 -318.156483 17.050665 BFGS: 51 17:08:21 -319.533048 17.109041 BFGS: 52 17:08:22 -320.817795 17.177514 BFGS: 53 17:08:23 -322.183729 17.365807 BFGS: 54 17:08:23 -323.530262 17.405894 BFGS: 55 17:08:23 -324.971474 17.504525 BFGS: 56 17:08:24 -326.428885 17.501569 BFGS: 57 17:08:25 -327.868558 17.424584 BFGS: 58 17:08:25 -329.298676 17.291355 BFGS: 59 17:08:26 -330.717128 17.116822 BFGS: 60 17:08:26 -332.113388 16.905492 BFGS: 61 17:08:27 -333.457138 16.703258 BFGS: 62 17:08:27 -334.763119 16.772433 BFGS: 63 17:08:27 -336.222893 17.735977 BFGS: 64 17:08:27 -337.617067 19.246957 BFGS: 65 17:08:28 -338.914887 19.907086 BFGS: 66 17:08:28 -340.117262 20.948331 BFGS: 67 17:08:29 -341.252421 21.947628 BFGS: 68 17:08:29 -342.371023 22.885593 BFGS: 69 17:08:30 -343.468002 23.601784 BFGS: 70 17:08:30 -344.588525 24.408507 BFGS: 71 17:08:30 -345.705330 25.092649 BFGS: 72 17:08:31 -346.831904 25.795544 BFGS: 73 17:08:31 -347.954914 26.499303 BFGS: 74 17:08:31 -349.056661 27.185319 BFGS: 75 17:08:32 -350.195819 27.902138 BFGS: 76 17:08:32 -351.299768 28.592107 BFGS: 77 17:08:33 -352.398623 29.255742 BFGS: 78 17:08:33 -353.483402 29.934996 BFGS: 79 17:08:34 -354.551785 30.514583 BFGS: 80 17:08:35 -355.587102 31.181444 BFGS: 81 17:08:35 -356.597486 31.396586 BFGS: 82 17:08:36 -357.592440 31.936508 BFGS: 83 17:08:36 -358.657443 31.404286 BFGS: 84 17:08:37 -359.786082 31.177063 BFGS: 85 17:08:37 -360.980526 30.644506 BFGS: 86 17:08:37 -362.199684 29.975479 BFGS: 87 17:08:38 -363.393820 29.270061 BFGS: 88 17:08:38 -364.580989 28.265061 BFGS: 89 17:08:39 -365.697195 27.266055 BFGS: 90 17:08:39 -366.858131 26.380913 BFGS: 91 17:08:40 -367.938388 24.862921 BFGS: 92 17:08:40 -369.182288 24.410113 BFGS: 93 17:08:41 -370.385087 23.597083 BFGS: 94 17:08:41 -371.712632 23.494860 BFGS: 95 17:08:42 -373.090645 23.502305 BFGS: 96 17:08:42 -374.533804 23.491602 BFGS: 97 17:08:43 -376.024971 23.672120 BFGS: 98 17:08:43 -377.527434 23.846824 BFGS: 99 17:08:44 -379.006623 23.868561 BFGS: 100 17:08:44 -380.421297 24.118168 BFGS: 101 17:08:44 -381.821385 24.101786 BFGS: 102 17:08:45 -383.175852 24.249821 BFGS: 103 17:08:45 -384.529842 24.234085 BFGS: 104 17:08:45 -385.842845 24.340401 BFGS: 105 17:08:45 -387.162720 24.200711 BFGS: 106 17:08:46 -388.440626 24.230874 BFGS: 107 17:08:46 -389.755992 23.871034 BFGS: 108 17:08:47 -391.087645 23.616148 BFGS: 109 17:08:47 -392.501407 22.976414 BFGS: 110 17:08:47 -394.010210 22.282689 BFGS: 111 17:08:47 -395.541124 21.428975 BFGS: 112 17:08:48 -396.978908 21.017239 BFGS: 113 17:08:48 -398.286617 20.908879 BFGS: 114 17:08:48 -399.535289 20.305610 BFGS: 115 17:08:49 -400.731542 20.070394 BFGS: 116 17:08:49 -401.896150 19.326200 BFGS: 117 17:08:50 -403.022550 18.894182 BFGS: 118 17:08:50 -404.109994 18.174814 BFGS: 119 17:08:51 -405.166355 17.540400 BFGS: 120 17:08:51 -406.178724 16.821368 BFGS: 121 17:08:51 -407.170047 16.164789 BFGS: 122 17:08:52 -408.110690 15.984950 BFGS: 123 17:08:53 -409.040451 15.727361 BFGS: 124 17:08:53 -409.920274 15.389763 BFGS: 125 17:08:53 -410.787161 14.966154 BFGS: 126 17:08:53 -411.615657 14.464889 BFGS: 127 17:08:53 -412.423318 13.889373 BFGS: 128 17:08:53 -413.197585 13.230540 BFGS: 129 17:08:53 -413.944005 12.541292 BFGS: 130 17:08:54 -414.644660 12.247903 BFGS: 131 17:08:54 -415.289627 12.237407 BFGS: 132 17:08:54 -415.884828 12.098074 BFGS: 133 17:08:54 -416.450739 12.325407 BFGS: 134 17:08:54 -416.986777 12.227263 BFGS: 135 17:08:54 -417.514764 12.581247 BFGS: 136 17:08:54 -418.030476 12.538505 BFGS: 137 17:08:54 -418.550262 12.864145 BFGS: 138 17:08:54 -419.063106 12.720430 BFGS: 139 17:08:54 -419.580942 12.863079 BFGS: 140 17:08:54 -420.088211 12.294111 BFGS: 141 17:08:54 -420.574479 12.109186 BFGS: 142 17:08:54 -421.050098 10.919005 BFGS: 143 17:08:54 -421.507259 10.472103 BFGS: 144 17:08:54 -421.975726 9.183910 BFGS: 145 17:08:54 -422.439348 8.493327 BFGS: 146 17:08:54 -422.900334 7.383327 BFGS: 147 17:08:54 -423.327724 6.520753 BFGS: 148 17:08:54 -423.707845 5.443444 BFGS: 149 17:08:54 -424.028777 5.035051 BFGS: 150 17:08:54 -424.295441 5.238426 BFGS: 151 17:08:54 -424.524553 5.378640 BFGS: 152 17:08:54 -424.730522 5.497455 BFGS: 153 17:08:54 -424.926149 5.530406 BFGS: 154 17:08:54 -425.115858 5.552481 BFGS: 155 17:08:54 -425.301946 5.511380 BFGS: 156 17:08:54 -425.484639 5.464980 BFGS: 157 17:08:54 -425.662831 5.371770 BFGS: 158 17:08:54 -425.835977 5.277601 BFGS: 159 17:08:54 -426.002435 5.143600 BFGS: 160 17:08:55 -426.161785 5.012889 BFGS: 161 17:08:55 -426.313325 4.848341 BFGS: 162 17:08:55 -426.456705 4.681251 BFGS: 163 17:08:55 -426.592264 4.495049 BFGS: 164 17:08:55 -426.720044 4.300410 BFGS: 165 17:08:55 -426.840996 4.096960 BFGS: 166 17:08:55 -426.955761 3.885683 BFGS: 167 17:08:55 -427.065423 3.669854 BFGS: 168 17:08:55 -427.171301 3.450421 BFGS: 169 17:08:55 -427.274017 3.236197 BFGS: 170 17:08:55 -427.374967 3.018962 BFGS: 171 17:08:55 -427.475188 2.813243 BFGS: 172 17:08:55 -427.575173 2.612976 BFGS: 173 17:08:55 -427.675669 2.555956 BFGS: 174 17:08:56 -427.777113 2.620232 BFGS: 175 17:08:56 -427.879255 2.713651 BFGS: 176 17:08:57 -427.982516 2.751924 BFGS: 177 17:08:57 -428.086542 2.821939 BFGS: 178 17:08:58 -428.191835 2.833646 BFGS: 179 17:08:59 -428.298048 2.894009 BFGS: 180 17:08:59 -428.405219 2.878877 BFGS: 181 17:09:00 -428.513462 2.919858 BFGS: 182 17:09:00 -428.623090 2.881687 BFGS: 183 17:09:00 -428.733594 2.911020 BFGS: 184 17:09:01 -428.845920 2.848553 BFGS: 185 17:09:01 -428.959998 2.868702 BFGS: 186 17:09:01 -429.076150 2.958020 BFGS: 187 17:09:02 -429.193951 3.079280 BFGS: 188 17:09:02 -429.313897 3.296157 BFGS: 189 17:09:02 -429.435547 3.521602 BFGS: 190 17:09:03 -429.558474 3.759151 BFGS: 191 17:09:03 -429.683204 3.994131 BFGS: 192 17:09:04 -429.809437 4.247613 BFGS: 193 17:09:04 -429.936281 4.492942 BFGS: 194 17:09:04 -430.063660 4.750356 BFGS: 195 17:09:05 -430.191733 5.011406 BFGS: 196 17:09:05 -430.319800 5.269085 BFGS: 197 17:09:05 -430.447830 5.530347 BFGS: 198 17:09:05 -430.576253 5.792349 BFGS: 199 17:09:05 -430.704927 6.056419 BFGS: 200 17:09:06 -430.833752 6.319458 BFGS: 201 17:09:06 -430.963222 6.584845 BFGS: 202 17:09:07 -431.093276 6.850243 BFGS: 203 17:09:07 -431.224080 7.116315 BFGS: 204 17:09:08 -431.356724 7.378335 BFGS: 205 17:09:08 -431.491474 7.640949 BFGS: 206 17:09:09 -431.628627 7.906955 BFGS: 207 17:09:09 -431.769074 8.197105 BFGS: 208 17:09:09 -431.915120 8.636702 BFGS: 209 17:09:10 -432.070491 9.088293 BFGS: 210 17:09:10 -432.240367 9.575093 BFGS: 211 17:09:11 -432.437261 10.056942 BFGS: 212 17:09:11 -432.683123 10.599510 BFGS: 213 17:09:11 -432.953220 10.952094 BFGS: 214 17:09:12 -433.237967 11.205773 BFGS: 215 17:09:12 -433.530890 11.138699 BFGS: 216 17:09:12 -433.848220 11.054545 BFGS: 217 17:09:13 -434.166354 10.762643 BFGS: 218 17:09:13 -434.497284 10.617737 BFGS: 219 17:09:14 -434.827809 10.507556 BFGS: 220 17:09:14 -435.161676 10.345007 BFGS: 221 17:09:14 -435.496222 10.150364 BFGS: 222 17:09:14 -435.832647 9.894180 BFGS: 223 17:09:14 -436.171237 9.623239 BFGS: 224 17:09:15 -436.512901 9.288919 BFGS: 225 17:09:15 -436.857428 8.980409 BFGS: 226 17:09:15 -437.207817 8.592362 BFGS: 227 17:09:16 -437.561936 8.286663 BFGS: 228 17:09:16 -437.924438 7.899590 BFGS: 229 17:09:17 -438.292479 7.633682 BFGS: 230 17:09:17 -438.673468 7.312061 BFGS: 231 17:09:18 -439.065956 7.078281 BFGS: 232 17:09:18 -439.472991 6.889145 BFGS: 233 17:09:18 -439.899829 6.711813 BFGS: 234 17:09:19 -440.343316 6.626108 BFGS: 235 17:09:19 -440.814341 6.508793 BFGS: 236 17:09:19 -441.285250 6.868362 BFGS: 237 17:09:20 -441.765979 7.504023 BFGS: 238 17:09:20 -442.252228 8.232033 BFGS: 239 17:09:20 -442.764166 8.922177 BFGS: 240 17:09:21 -443.290963 9.474697 BFGS: 241 17:09:21 -443.846562 9.548890 BFGS: 242 17:09:21 -444.413443 8.696443 BFGS: 243 17:09:22 -444.991379 8.573680 BFGS: 244 17:09:22 -445.542548 8.285081 BFGS: 245 17:09:23 -446.070427 7.759041 BFGS: 246 17:09:23 -446.531982 6.700556 BFGS: 247 17:09:23 -446.937381 5.813721 BFGS: 248 17:09:24 -447.272668 5.175267 BFGS: 249 17:09:24 -447.549002 4.934724 BFGS: 250 17:09:25 -447.771465 4.434650 BFGS: 251 17:09:25 -447.999415 4.153040 BFGS: 252 17:09:25 -448.218657 3.865505 BFGS: 253 17:09:26 -448.440089 3.649130 BFGS: 254 17:09:26 -448.647902 3.474005 BFGS: 255 17:09:27 -448.838142 3.377855 BFGS: 256 17:09:27 -449.004828 3.376405 BFGS: 257 17:09:28 -449.150779 3.257211 BFGS: 258 17:09:28 -449.277431 3.049833 BFGS: 259 17:09:28 -449.388671 2.759679 BFGS: 260 17:09:29 -449.486090 2.568776 BFGS: 261 17:09:29 -449.572938 2.682035 BFGS: 262 17:09:30 -449.649885 2.765138 BFGS: 263 17:09:30 -449.718107 2.661289 BFGS: 264 17:09:30 -449.777138 2.529149 BFGS: 265 17:09:31 -449.831515 2.304534 BFGS: 266 17:09:31 -449.884283 2.271100 BFGS: 267 17:09:32 -449.938168 2.460484 BFGS: 268 17:09:32 -449.994635 2.650069 BFGS: 269 17:09:32 -450.054910 2.830638 BFGS: 270 17:09:32 -450.118295 3.000279 BFGS: 271 17:09:32 -450.184559 3.160216 BFGS: 272 17:09:32 -450.253252 3.300027 BFGS: 273 17:09:32 -450.323945 3.416394 BFGS: 274 17:09:32 -450.388189 3.497966 BFGS: 275 17:09:32 -450.446566 3.533174 BFGS: 276 17:09:33 -450.495954 3.533722 BFGS: 277 17:09:33 -450.542701 3.464645 BFGS: 278 17:09:34 -450.584196 3.369038 BFGS: 279 17:09:34 -450.633382 3.212037 BFGS: 280 17:09:35 -450.684604 3.075115 BFGS: 281 17:09:35 -450.752031 3.028511 BFGS: 282 17:09:35 -450.818031 2.987509 BFGS: 283 17:09:36 -450.883479 2.970402 BFGS: 284 17:09:36 -450.948535 2.882983 BFGS: 285 17:09:37 -451.011890 2.777431 BFGS: 286 17:09:37 -451.073831 2.590328 BFGS: 287 17:09:38 -451.136453 2.552728 BFGS: 288 17:09:38 -451.202206 2.854276 BFGS: 289 17:09:38 -451.258043 3.008605 BFGS: 290 17:09:39 -451.313130 3.277672 BFGS: 291 17:09:39 -451.347568 3.308916 BFGS: 292 17:09:40 -451.376328 3.429083 BFGS: 293 17:09:40 -451.403394 3.544544 BFGS: 294 17:09:40 -451.436250 3.720060 BFGS: 295 17:09:40 -451.466039 3.851431 BFGS: 296 17:09:41 -451.505738 3.938724 BFGS: 297 17:09:41 -451.552489 3.955127 BFGS: 298 17:09:42 -451.597462 3.895458 BFGS: 299 17:09:42 -451.641709 3.798468 BFGS: 300 17:09:42 -451.685255 3.642174 BFGS: 301 17:09:42 -451.734594 3.438782 BFGS: 302 17:09:43 -451.790134 3.196286 BFGS: 303 17:09:43 -451.881521 2.888232 BFGS: 304 17:09:44 -451.982501 2.606088 BFGS: 305 17:09:44 -452.084571 2.616559 BFGS: 306 17:09:44 -452.173308 2.868280 BFGS: 307 17:09:45 -452.263152 2.946105 BFGS: 308 17:09:45 -452.348122 2.989294 BFGS: 309 17:09:45 -452.435427 2.969470 BFGS: 310 17:09:46 -452.520732 2.947217 BFGS: 311 17:09:46 -452.607011 2.907057 BFGS: 312 17:09:47 -452.692748 2.877976 BFGS: 313 17:09:47 -452.782009 2.872031 BFGS: 314 17:09:47 -452.869833 2.941279 BFGS: 315 17:09:48 -452.961022 3.017938 BFGS: 316 17:09:48 -453.050783 3.046336 BFGS: 317 17:09:49 -453.146290 3.078439 BFGS: 318 17:09:49 -453.237214 3.058662 BFGS: 319 17:09:49 -453.340461 3.060296 BFGS: 320 17:09:50 -453.430473 2.993694 BFGS: 321 17:09:50 -453.535129 2.937465 BFGS: 322 17:09:51 -453.631174 2.874692 BFGS: 323 17:09:51 -453.739434 2.851688 BFGS: 324 17:09:51 -453.836936 2.960337 BFGS: 325 17:09:51 -453.947410 3.088437 BFGS: 326 17:09:52 -454.043509 3.185910 BFGS: 327 17:09:52 -454.150369 3.295882 BFGS: 328 17:09:52 -454.250429 3.376614 BFGS: 329 17:09:52 -454.352937 3.458673 BFGS: 330 17:09:53 -454.452267 3.515071 BFGS: 331 17:09:53 -454.550273 3.565279 BFGS: 332 17:09:53 -454.649062 3.597080 BFGS: 333 17:09:54 -454.744138 3.625313 BFGS: 334 17:09:54 -454.842749 3.630453 BFGS: 335 17:09:54 -454.935085 3.646409 BFGS: 336 17:09:54 -455.033443 3.619455 BFGS: 337 17:09:54 -455.124587 3.623786 BFGS: 338 17:09:54 -455.221612 3.584630 BFGS: 339 17:09:54 -455.313850 3.568251 BFGS: 340 17:09:54 -455.409808 3.519664 BFGS: 341 17:09:55 -455.503195 3.491781 BFGS: 342 17:09:55 -455.599161 3.420865 BFGS: 343 17:09:55 -455.692291 3.408476 BFGS: 344 17:09:55 -455.787970 3.438027 BFGS: 345 17:09:56 -455.881338 3.431107 BFGS: 346 17:09:56 -455.976380 3.469863 BFGS: 347 17:09:57 -456.069823 3.462993 BFGS: 348 17:09:57 -456.163975 3.497645 BFGS: 349 17:09:58 -456.257346 3.494102 BFGS: 350 17:09:58 -456.350669 3.528970 BFGS: 351 17:09:59 -456.443791 3.529526 BFGS: 352 17:09:59 -456.535543 3.566668 BFGS: 353 17:09:59 -456.627465 3.581405 BFGS: 354 17:09:59 -456.717936 3.620506 BFGS: 355 17:09:59 -456.807639 3.639924 BFGS: 356 17:10:00 -456.895923 3.686017 BFGS: 357 17:10:00 -456.983982 3.717432 BFGS: 358 17:10:00 -457.069624 3.771555 BFGS: 359 17:10:01 -457.156304 3.810828 BFGS: 360 17:10:01 -457.239644 3.869805 BFGS: 361 17:10:02 -457.324929 3.912083 BFGS: 362 17:10:02 -457.405028 3.981459 BFGS: 363 17:10:02 -457.488260 4.028610 BFGS: 364 17:10:03 -457.565885 4.099025 BFGS: 365 17:10:03 -457.646187 4.153872 BFGS: 366 17:10:04 -457.722155 4.229909 BFGS: 367 17:10:04 -457.799722 4.291422 BFGS: 368 17:10:04 -457.874909 4.359031 BFGS: 369 17:10:05 -457.950535 4.418886 BFGS: 370 17:10:05 -458.025311 4.483653 BFGS: 371 17:10:06 -458.099257 4.540785 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-498.742413 4.893377 BFGS: 722 17:12:10 -498.746438 5.030803 BFGS: 723 17:12:10 -498.749369 5.054210 BFGS: 724 17:12:11 -498.751569 5.066325 BFGS: 725 17:12:11 -498.752850 4.994467 BFGS: 726 17:12:12 -498.754165 4.997202 BFGS: 727 17:12:12 -498.754984 4.960668 BFGS: 728 17:12:13 -498.756062 5.009265 BFGS: 729 17:12:13 -498.756564 5.044021 BFGS: 730 17:12:13 -498.757065 5.133374 BFGS: 731 17:12:14 -498.757321 5.178135 BFGS: 732 17:12:14 -498.757586 5.243844 BFGS: 733 17:12:14 -498.757708 5.258815 BFGS: 734 17:12:15 -498.757835 5.285342 BFGS: 735 17:12:15 -498.757878 5.285474 BFGS: 736 17:12:16 -498.757947 5.293035 BFGS: 737 17:12:16 -498.757974 5.298564 BFGS: 738 17:12:16 -498.758011 5.308557 BFGS: 739 17:12:17 -498.758024 5.313002 BFGS: 740 17:12:17 -498.758032 5.317108 BFGS: 741 17:12:17 -498.758036 5.318460 BFGS: 742 17:12:18 -498.758039 5.321796 BFGS: 743 17:12:18 -498.758040 5.321610 BFGS: 744 17:12:19 -498.758041 5.322078 BFGS: 745 17:12:19 -498.758041 5.321566 BFGS: 746 17:12:20 -498.758041 5.321327 BFGS: 747 17:12:20 -498.758041 5.321118 BFGS: 748 17:12:20 -498.758042 5.320838 BFGS: 749 17:12:20 -498.758042 5.320638 BFGS: 750 17:12:21 -498.758042 5.320213 BFGS: 751 17:12:21 -498.758043 5.319628 BFGS: 752 17:12:21 -498.758044 5.318623 BFGS: 753 17:12:21 -498.758048 5.317076 BFGS: 754 17:12:22 -498.758060 5.314536 BFGS: 755 17:12:22 -498.758089 5.310525 BFGS: 756 17:12:22 -498.758166 5.304001 BFGS: 757 17:12:22 -498.758366 5.294341 BFGS: 758 17:12:22 -498.758809 5.281281 BFGS: 759 17:12:23 -498.760273 5.250721 BFGS: 760 17:12:23 -498.763740 5.206467 BFGS: 761 17:12:23 -498.773011 5.130321 BFGS: 762 17:12:23 -498.796246 5.007053 BFGS: 763 17:12:23 -498.855129 4.786891 BFGS: 764 17:12:24 -498.944161 4.573024 BFGS: 765 17:12:24 -499.067656 4.358576 BFGS: 766 17:12:24 -499.224730 4.257327 BFGS: 767 17:12:25 -499.416577 4.326046 BFGS: 768 17:12:25 -499.639044 4.367025 BFGS: 769 17:12:25 -499.875555 4.370523 BFGS: 770 17:12:26 -500.123190 4.338494 BFGS: 771 17:12:26 -500.376645 4.357704 BFGS: 772 17:12:26 -500.632002 4.320085 BFGS: 773 17:12:27 -500.886302 4.234502 BFGS: 774 17:12:27 -501.129847 4.093408 BFGS: 775 17:12:28 -501.371556 3.900959 BFGS: 776 17:12:28 -501.571372 3.676722 BFGS: 777 17:12:28 -501.804395 3.335767 BFGS: 778 17:12:28 -501.958946 3.086364 BFGS: 779 17:12:29 -502.118422 2.779578 BFGS: 780 17:12:29 -502.229118 2.572609 BFGS: 781 17:12:29 -502.350672 1.947287 BFGS: 782 17:12:30 -502.389814 1.957337 BFGS: 783 17:12:30 -502.425730 1.296687 BFGS: 784 17:12:30 -502.432484 1.336874 BFGS: 785 17:12:31 -502.437279 1.212591 BFGS: 786 17:12:31 -502.439309 1.290665 BFGS: 787 17:12:31 -502.439971 1.129944 BFGS: 788 17:12:32 -502.440571 1.204696 BFGS: 789 17:12:32 -502.441214 1.296190 BFGS: 790 17:12:32 -502.441389 1.276388 BFGS: 791 17:12:32 -502.441518 1.242347 BFGS: 792 17:12:33 -502.441541 1.233086 BFGS: 793 17:12:33 -502.441560 1.225247 BFGS: 794 17:12:34 -502.441567 1.234446 BFGS: 795 17:12:34 -502.441571 1.243748 BFGS: 796 17:12:35 -502.441572 1.248376 BFGS: 797 17:12:35 -502.441572 1.249586 BFGS: 798 17:12:35 -502.441572 1.249575 BFGS: 799 17:12:36 -502.441572 1.249998 BFGS: 800 17:12:36 -502.441572 1.249585 BFGS: 801 17:12:36 -502.441572 1.248787 BFGS: 802 17:12:37 -502.441572 1.247761 BFGS: 803 17:12:37 -502.441573 1.246306 BFGS: 804 17:12:37 -502.441574 1.244231 BFGS: 805 17:12:38 -502.441578 1.241282 BFGS: 806 17:12:38 -502.441587 1.236859 BFGS: 807 17:12:39 -502.441611 1.230577 BFGS: 808 17:12:39 -502.441674 1.221054 BFGS: 809 17:12:40 -502.441837 1.208002 BFGS: 810 17:12:41 -502.442205 1.190804 BFGS: 811 17:12:41 -502.443370 1.162426 BFGS: 812 17:12:42 -502.446194 1.130983 BFGS: 813 17:12:42 -502.453741 1.205877 BFGS: 814 17:12:43 -502.473120 1.502769 BFGS: 815 17:12:43 -502.508607 1.830728 BFGS: 816 17:12:43 -502.549007 2.056519 BFGS: 817 17:12:44 -502.592096 2.220278 BFGS: 818 17:12:44 -502.637237 2.345874 BFGS: 819 17:12:44 -502.683922 2.442253 BFGS: 820 17:12:45 -502.731657 2.518777 BFGS: 821 17:12:45 -502.780447 2.582113 BFGS: 822 17:12:45 -502.829864 2.632707 BFGS: 823 17:12:46 -502.879870 2.673834 BFGS: 824 17:12:46 -502.929914 2.706573 BFGS: 825 17:12:47 -502.980532 2.733585 BFGS: 826 17:12:47 -503.031459 2.754585 BFGS: 827 17:12:47 -503.082550 2.768291 BFGS: 828 17:12:48 -503.133520 2.777445 BFGS: 829 17:12:48 -503.184792 2.784309 BFGS: 830 17:12:49 -503.236021 2.785812 BFGS: 831 17:12:50 -503.287466 2.786544 BFGS: 832 17:12:50 -503.338968 2.783470 BFGS: 833 17:12:50 -503.390422 2.781366 BFGS: 834 17:12:51 -503.442157 2.776499 BFGS: 835 17:12:51 -503.494052 2.773037 BFGS: 836 17:12:51 -503.547268 2.763188 BFGS: 837 17:12:51 -503.601410 2.750682 BFGS: 838 17:12:51 -503.657816 2.772091 BFGS: 839 17:12:51 -503.716807 2.826458 BFGS: 840 17:12:51 -503.778562 2.882681 BFGS: 841 17:12:51 -503.842047 2.940183 BFGS: 842 17:12:51 -503.908463 3.000866 BFGS: 843 17:12:51 -503.977763 3.060685 BFGS: 844 17:12:51 -504.050467 3.120118 BFGS: 845 17:12:51 -504.126780 3.182002 BFGS: 846 17:12:52 -504.207030 3.244635 BFGS: 847 17:12:52 -504.291533 3.309311 BFGS: 848 17:12:52 -504.381020 3.379090 BFGS: 849 17:12:52 -504.475776 3.442397 BFGS: 850 17:12:52 -504.574651 3.508677 BFGS: 851 17:12:52 -504.677247 3.575322 BFGS: 852 17:12:52 -504.782106 3.636958 BFGS: 853 17:12:52 -504.888272 3.697460 BFGS: 854 17:12:52 -504.994734 3.750639 BFGS: 855 17:12:52 -505.101260 3.793156 BFGS: 856 17:12:52 -505.207222 3.832787 BFGS: 857 17:12:52 -505.318829 3.869559 BFGS: 858 17:12:52 -505.401273 3.933452 BFGS: 859 17:12:52 -505.516857 3.935099 BFGS: 860 17:12:52 -505.633179 3.933328 BFGS: 861 17:12:52 -505.748166 3.930798 BFGS: 862 17:12:52 -505.866306 3.944344 BFGS: 863 17:12:52 -505.974117 3.944496 BFGS: 864 17:12:52 -506.132395 3.927696 BFGS: 865 17:12:52 -506.285730 3.948822 BFGS: 866 17:12:52 -506.442198 3.975003 BFGS: 867 17:12:52 -506.572595 4.321533 BFGS: 868 17:12:53 -506.709609 4.500879 BFGS: 869 17:12:53 -506.836333 4.571610 BFGS: 870 17:12:53 -507.046031 3.755676 BFGS: 871 17:12:53 -507.204657 3.863213 BFGS: 872 17:12:53 -507.361031 4.008637 BFGS: 873 17:12:53 -507.519333 4.178333 BFGS: 874 17:12:53 -507.690570 4.671423 BFGS: 875 17:12:53 -507.862465 5.247082 BFGS: 876 17:12:53 -508.035612 5.774391 BFGS: 877 17:12:53 -508.218987 6.399328 BFGS: 878 17:12:53 -508.431937 6.899247 BFGS: 879 17:12:53 -508.699377 7.975165 BFGS: 880 17:12:54 -508.965328 8.857602 BFGS: 881 17:12:54 -509.243470 9.698719 BFGS: 882 17:12:54 -509.500074 10.349345 BFGS: 883 17:12:54 -509.729118 10.783402 BFGS: 884 17:12:54 -509.940622 11.001228 BFGS: 885 17:12:55 -510.132637 11.085264 BFGS: 886 17:12:55 -510.316735 11.002285 BFGS: 887 17:12:55 -510.483950 10.933073 BFGS: 888 17:12:56 -510.637968 10.652960 BFGS: 889 17:12:56 -510.787921 10.523698 BFGS: 890 17:12:57 -510.926128 10.193536 BFGS: 891 17:12:57 -511.056993 9.946211 BFGS: 892 17:12:57 -511.184021 9.609107 BFGS: 893 17:12:58 -511.301755 9.306451 BFGS: 894 17:12:58 -511.419456 8.925550 BFGS: 895 17:12:59 -511.526652 8.607402 BFGS: 896 17:12:59 -511.635010 8.183467 BFGS: 897 17:13:00 -511.733286 7.841221 BFGS: 898 17:13:00 -511.830944 7.402624 BFGS: 899 17:13:00 -511.921658 7.026425 BFGS: 900 17:13:01 -512.008899 6.554585 BFGS: 901 17:13:01 -512.090532 6.147533 BFGS: 902 17:13:02 -512.166466 5.667652 BFGS: 903 17:13:02 -512.237640 5.196560 BFGS: 904 17:13:02 -512.301504 4.724983 BFGS: 905 17:13:03 -512.360362 4.175657 BFGS: 906 17:13:03 -512.411540 3.691677 BFGS: 907 17:13:03 -512.456197 3.078842 BFGS: 908 17:13:03 -512.493552 2.541823 BFGS: 909 17:13:04 -512.522850 1.846533 BFGS: 910 17:13:04 -512.546338 1.105231 BFGS: 911 17:13:04 -512.564017 1.228050 BFGS: 912 17:13:05 -512.592477 1.172197 BFGS: 913 17:13:05 -512.613507 1.211418 BFGS: 914 17:13:05 -512.626365 1.128191 BFGS: 915 17:13:06 -512.631035 1.048254 BFGS: 916 17:13:06 -512.632785 1.012275 BFGS: 917 17:13:07 -512.635094 1.047604 BFGS: 918 17:13:07 -512.636276 1.086654 BFGS: 919 17:13:08 -512.636909 1.120963 BFGS: 920 17:13:08 -512.637490 1.147684 BFGS: 921 17:13:08 -512.638076 1.162002 BFGS: 922 17:13:09 -512.638455 1.190517 BFGS: 923 17:13:10 -512.638717 1.201873 BFGS: 924 17:13:10 -512.638987 1.237380 BFGS: 925 17:13:10 -512.639212 1.273383 BFGS: 926 17:13:10 -512.639431 1.298566 BFGS: 927 17:13:10 -512.639677 1.318358 BFGS: 928 17:13:10 -512.639900 1.317519 BFGS: 929 17:13:10 -512.640093 1.307902 BFGS: 930 17:13:10 -512.640223 1.302227 BFGS: 931 17:13:10 -512.640330 1.305913 BFGS: 932 17:13:10 -512.640387 1.320105 BFGS: 933 17:13:11 -512.640422 1.328371 BFGS: 934 17:13:11 -512.640457 1.340058 BFGS: 935 17:13:12 -512.640470 1.338356 BFGS: 936 17:13:12 -512.640484 1.330537 BFGS: 937 17:13:12 -512.640489 1.325055 BFGS: 938 17:13:12 -512.640493 1.316375 BFGS: 939 17:13:13 -512.640495 1.314276 BFGS: 940 17:13:13 -512.640497 1.309860 BFGS: 941 17:13:13 -512.640498 1.309111 BFGS: 942 17:13:13 -512.640499 1.308145 BFGS: 943 17:13:14 -512.640499 1.308141 BFGS: 944 17:13:14 -512.640499 1.307854 BFGS: 945 17:13:14 -512.640499 1.307943 BFGS: 946 17:13:14 -512.640499 1.307979 BFGS: 947 17:13:14 -512.640499 1.308009 BFGS: 948 17:13:15 -512.640500 1.308248 BFGS: 949 17:13:15 -512.640500 1.308581 BFGS: 950 17:13:15 -512.640500 1.309092 BFGS: 951 17:13:16 -512.640502 1.309805 BFGS: 952 17:13:16 -512.640506 1.310707 BFGS: 953 17:13:16 -512.640515 1.311682 BFGS: 954 17:13:16 -512.640538 1.312366 BFGS: 955 17:13:16 -512.640597 1.311889 BFGS: 956 17:13:16 -512.640746 1.308407 BFGS: 957 17:13:17 -512.641120 1.296619 BFGS: 958 17:13:17 -512.642046 1.272474 BFGS: 959 17:13:18 -512.644385 1.218359 BFGS: 960 17:13:18 -512.650062 1.113146 BFGS: 961 17:13:18 -512.662805 1.093595 BFGS: 962 17:13:19 -512.683222 1.156403 BFGS: 963 17:13:19 -512.705804 1.131368 BFGS: 964 17:13:19 -512.729906 1.035845 BFGS: 965 17:13:20 -512.753463 0.881346 BFGS: 966 17:13:20 -512.775140 0.666956 BFGS: 967 17:13:21 -512.791831 0.396678 BFGS: 968 17:13:21 -512.799704 0.141585 BFGS: 969 17:13:21 -512.800181 0.064964 BFGS: 970 17:13:21 -512.800306 0.014738 BFGS: 971 17:13:21 -512.800321 0.011187 BFGS: 972 17:13:21 -512.800323 0.004802 BFGS: 973 17:13:22 -512.800323 0.001506 BFGS: 974 17:13:22 -512.800323 0.000410 BFGS: 975 17:13:22 -512.800323 0.000121 BFGS: 976 17:13:22 -512.800323 0.000053 BFGS: 977 17:13:22 -512.800323 0.000010 BFGS: 978 17:13:22 -512.800323 0.000005 BFGS: 979 17:13:22 -512.800323 0.000002 BFGS: 980 17:13:22 -512.800323 0.000000 BFGS: 981 17:13:22 -512.800323 0.000000 BFGS: 982 17:13:22 -512.800323 0.000000 BFGS: 983 17:13:22 -512.800323 0.000000 BFGS: 984 17:13:22 -512.800323 0.000000 BFGS: 985 17:13:22 -512.800323 0.000000 Minimization converged after 985 steps. Maximum force component: 8.956753042585822e-09 eV/Angstrom Maximum stress component: 1.1492639764913308e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.67684545e-01 4.66309939e-01 9.63478230e-01] [3.23154550e-02 5.33690061e-01 3.65217702e-02] [5.77631279e-01 1.64971561e-01 9.04128264e-01] [4.22368721e-01 8.35028439e-01 9.58717362e-02] [9.99090509e-01 7.21068689e-01 3.91383534e-01] [9.09490876e-04 2.78931311e-01 6.08616466e-01] [4.20474826e-02 1.19053043e-01 1.87860512e-01] [9.57952517e-01 8.80946957e-01 8.12139488e-01] [9.07393073e-01 9.32895189e-02 2.04504112e-01] [9.26069275e-02 9.06710481e-01 7.95495888e-01] [4.49070420e-01 4.92026013e-01 3.53410742e-01] [5.50929580e-01 5.07973987e-01 6.46589258e-01] [4.55958778e-01 1.28667870e-01 3.41414177e-02] [5.44041222e-01 8.71332130e-01 9.65858582e-01] [5.47224271e-01 7.65520397e-01 1.63580540e-01] [4.52775729e-01 2.34479603e-01 8.36419460e-01] [4.80350877e-01 5.28452767e-01 7.85493836e-01] [5.19649123e-01 4.71547233e-01 2.14506164e-01] [1.00000000e+00 1.00000000e+00 1.33990311e-16] [1.00000000e+00 5.44243390e-16 5.00000000e-01] [7.70819171e-01 6.26805344e-01 8.71207529e-02] [2.29180829e-01 3.73194656e-01 9.12879247e-01] [7.77771483e-01 5.81564815e-01 5.96821653e-01] [2.22228517e-01 4.18435185e-01 4.03178347e-01] [6.39599333e-01 1.83724121e-01 1.09038759e-01] [3.60400667e-01 8.16275879e-01 8.90961241e-01] [6.36629421e-01 1.64666154e-01 5.90782154e-01] [3.63370579e-01 8.35333846e-01 4.09217846e-01]] cellpar = Cell([[9.174393394400145, 2.5936942356868724, -0.8562474163514556], [0.5041163958869184, 5.038371138130454, 1.8038730948914938], [1.8114435528100612, 5.171950048213067, 6.924698801257234]]) forces = [[ 5.78699590e-09 2.27094324e-09 2.10087153e-09] [-5.78699590e-09 -2.27094324e-09 -2.10087153e-09] [ 9.65616846e-11 8.95675304e-09 -5.41642735e-09] [-9.65616846e-11 -8.95675304e-09 5.41642735e-09] [ 2.15319641e-09 -1.20872128e-09 -8.94109061e-10] [-2.15319641e-09 1.20872128e-09 8.94109061e-10] [ 2.86361772e-09 6.54189363e-09 -7.12212180e-09] [-2.86361772e-09 -6.54189363e-09 7.12212180e-09] [-4.88288000e-09 1.20929573e-10 -1.16935107e-10] [ 4.88288000e-09 -1.20929573e-10 1.16935107e-10] [-6.70660439e-10 3.19742980e-09 -1.71273523e-09] [ 6.70660439e-10 -3.19742980e-09 1.71273523e-09] [-1.86824116e-09 7.55812222e-09 -1.93244503e-09] [ 1.86824116e-09 -7.55812222e-09 1.93244503e-09] [ 7.44663231e-09 -3.88387431e-09 7.69348565e-09] [-7.44663231e-09 3.88387431e-09 -7.69348565e-09] [ 4.27366914e-09 1.41223981e-10 1.96152873e-10] [-4.27366914e-09 -1.41223981e-10 -1.96152873e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.93374496e-10 -4.20056588e-09 2.30439083e-09] [ 4.93374496e-10 4.20056588e-09 -2.30439083e-09] [-1.29066480e-09 -1.78894641e-09 1.09426251e-09] [ 1.29066480e-09 1.78894641e-09 -1.09426251e-09] [-8.00652429e-10 1.09675323e-09 -1.19516108e-11] [ 8.00652429e-10 -1.09675323e-09 1.19516108e-11] [ 1.26913443e-10 1.70033763e-09 1.36493011e-09] [-1.26913443e-10 -1.70033763e-09 -1.36493011e-09]] stress = [ 9.29565474e-11 4.74519112e-11 1.14926398e-10 7.13012285e-11 -7.25495987e-11 2.45448176e-12] energy per atom = -18.314297253816573 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B5_aP28_2_9i_ab4i, while relaxed is A9B5_aP28_2_9i_bc4i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.