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 15:12:55 -110.371420 101.231097 BFGS: 1 15:12:55 -136.128439 39.245666 BFGS: 2 15:12:55 -148.771649 55.121157 BFGS: 3 15:12:55 -156.121502 44.996788 BFGS: 4 15:12:55 -162.159328 42.836055 BFGS: 5 15:12:55 -168.034292 38.619154 BFGS: 6 15:12:55 -174.148104 34.912878 BFGS: 7 15:12:55 -180.575549 31.757580 BFGS: 8 15:12:55 -187.433919 28.076185 BFGS: 9 15:12:55 -194.488638 25.123443 BFGS: 10 15:12:55 -201.157541 21.524368 BFGS: 11 15:12:55 -207.605574 19.052626 BFGS: 12 15:12:55 -213.873518 16.587823 BFGS: 13 15:12:55 -220.021707 14.513714 BFGS: 14 15:12:55 -226.158360 13.011516 BFGS: 15 15:12:55 -231.513134 11.815231 BFGS: 16 15:12:55 -236.559498 10.949122 BFGS: 17 15:12:55 -241.193304 10.712003 BFGS: 18 15:12:55 -245.675797 10.521153 BFGS: 19 15:12:55 -249.897468 10.874603 BFGS: 20 15:12:55 -253.822283 11.823905 BFGS: 21 15:12:55 -257.382750 12.957100 BFGS: 22 15:12:55 -261.057873 13.286588 BFGS: 23 15:12:55 -264.663931 10.395171 BFGS: 24 15:12:55 -267.431149 9.976573 BFGS: 25 15:12:55 -269.591895 10.829223 BFGS: 26 15:12:55 -271.597207 12.931684 BFGS: 27 15:12:56 -273.567194 19.299377 BFGS: 28 15:12:56 -275.637686 24.364278 BFGS: 29 15:12:56 -278.174329 22.792521 BFGS: 30 15:12:56 -280.747795 16.015086 BFGS: 31 15:12:56 -283.507868 19.978555 BFGS: 32 15:12:56 -286.285541 25.638090 BFGS: 33 15:12:56 -288.912923 28.412246 BFGS: 34 15:12:56 -291.199679 24.562754 BFGS: 35 15:12:56 -293.134705 15.924301 BFGS: 36 15:12:56 -295.469652 13.746178 BFGS: 37 15:12:56 -297.671777 14.608673 BFGS: 38 15:12:56 -299.581981 15.265987 BFGS: 39 15:12:56 -301.355074 15.640588 BFGS: 40 15:12:56 -302.971794 15.945733 BFGS: 41 15:12:56 -304.541418 16.148490 BFGS: 42 15:12:56 -306.097092 16.284820 BFGS: 43 15:12:56 -307.657483 16.385916 BFGS: 44 15:12:56 -309.217802 16.462178 BFGS: 45 15:12:56 -310.775808 16.543261 BFGS: 46 15:12:56 -312.323361 16.647964 BFGS: 47 15:12:57 -313.836371 16.790157 BFGS: 48 15:12:57 -315.288755 16.946160 BFGS: 49 15:12:57 -316.714140 17.048462 BFGS: 50 15:12:57 -318.156483 17.050665 BFGS: 51 15:12:57 -319.533048 17.109041 BFGS: 52 15:12:57 -320.817795 17.177514 BFGS: 53 15:12:57 -322.183729 17.365807 BFGS: 54 15:12:57 -323.530262 17.405894 BFGS: 55 15:12:57 -324.971474 17.504525 BFGS: 56 15:12:58 -326.428885 17.501569 BFGS: 57 15:12:58 -327.868558 17.424584 BFGS: 58 15:12:58 -329.298676 17.291355 BFGS: 59 15:12:58 -330.717128 17.116822 BFGS: 60 15:12:58 -332.113388 16.905492 BFGS: 61 15:12:58 -333.457138 16.703258 BFGS: 62 15:12:58 -334.763119 16.772433 BFGS: 63 15:12:58 -336.222893 17.735977 BFGS: 64 15:12:58 -337.617067 19.246957 BFGS: 65 15:12:58 -338.914887 19.907086 BFGS: 66 15:12:58 -340.117262 20.948331 BFGS: 67 15:12:59 -341.252421 21.947628 BFGS: 68 15:12:59 -342.371023 22.885593 BFGS: 69 15:12:59 -343.468002 23.601784 BFGS: 70 15:12:59 -344.588525 24.408507 BFGS: 71 15:12:59 -345.705330 25.092649 BFGS: 72 15:12:59 -346.831904 25.795544 BFGS: 73 15:12:59 -347.954914 26.499303 BFGS: 74 15:12:59 -349.056661 27.185319 BFGS: 75 15:12:59 -350.195820 27.902138 BFGS: 76 15:12:59 -351.299769 28.592107 BFGS: 77 15:12:59 -352.398624 29.255742 BFGS: 78 15:12:59 -353.483403 29.934996 BFGS: 79 15:12:59 -354.551785 30.514583 BFGS: 80 15:12:59 -355.587102 31.181445 BFGS: 81 15:12:59 -356.597486 31.396586 BFGS: 82 15:12:59 -357.592440 31.936508 BFGS: 83 15:12:59 -358.657443 31.404286 BFGS: 84 15:12:59 -359.786082 31.177063 BFGS: 85 15:12:59 -360.980525 30.644506 BFGS: 86 15:12:59 -362.199684 29.975479 BFGS: 87 15:12:59 -363.393820 29.270061 BFGS: 88 15:12:59 -364.580988 28.265060 BFGS: 89 15:12:59 -365.697195 27.266056 BFGS: 90 15:12:59 -366.858131 26.380912 BFGS: 91 15:12:59 -367.938387 24.862921 BFGS: 92 15:12:59 -369.182287 24.410112 BFGS: 93 15:12:59 -370.385086 23.597082 BFGS: 94 15:13:00 -371.712630 23.494859 BFGS: 95 15:13:00 -373.090643 23.502302 BFGS: 96 15:13:00 -374.533802 23.491601 BFGS: 97 15:13:00 -376.024969 23.672118 BFGS: 98 15:13:00 -377.527432 23.846823 BFGS: 99 15:13:00 -379.006620 23.868558 BFGS: 100 15:13:00 -380.421294 24.118166 BFGS: 101 15:13:00 -381.821381 24.101784 BFGS: 102 15:13:00 -383.175848 24.249818 BFGS: 103 15:13:00 -384.529837 24.234083 BFGS: 104 15:13:00 -385.842840 24.340399 BFGS: 105 15:13:00 -387.162715 24.200709 BFGS: 106 15:13:00 -388.440620 24.230873 BFGS: 107 15:13:00 -389.755985 23.871034 BFGS: 108 15:13:00 -391.087636 23.616149 BFGS: 109 15:13:00 -392.501397 22.976415 BFGS: 110 15:13:00 -394.010198 22.282692 BFGS: 111 15:13:00 -395.541111 21.428976 BFGS: 112 15:13:00 -396.978896 21.017239 BFGS: 113 15:13:01 -398.286606 20.908880 BFGS: 114 15:13:01 -399.535278 20.305612 BFGS: 115 15:13:01 -400.731531 20.070396 BFGS: 116 15:13:01 -401.896140 19.326203 BFGS: 117 15:13:01 -403.022540 18.894185 BFGS: 118 15:13:01 -404.109984 18.174817 BFGS: 119 15:13:01 -405.166345 17.540404 BFGS: 120 15:13:01 -406.178714 16.821371 BFGS: 121 15:13:01 -407.170038 16.164776 BFGS: 122 15:13:01 -408.110681 15.984938 BFGS: 123 15:13:01 -409.040443 15.727349 BFGS: 124 15:13:01 -409.920266 15.389752 BFGS: 125 15:13:01 -410.787153 14.966142 BFGS: 126 15:13:02 -411.615649 14.464878 BFGS: 127 15:13:02 -412.423311 13.889362 BFGS: 128 15:13:02 -413.197578 13.230530 BFGS: 129 15:13:02 -413.943998 12.541282 BFGS: 130 15:13:02 -414.644652 12.247894 BFGS: 131 15:13:02 -415.289619 12.237395 BFGS: 132 15:13:02 -415.884819 12.098065 BFGS: 133 15:13:02 -416.450730 12.325393 BFGS: 134 15:13:02 -416.986768 12.227251 BFGS: 135 15:13:02 -417.514754 12.581235 BFGS: 136 15:13:02 -418.030466 12.538494 BFGS: 137 15:13:02 -418.550251 12.864136 BFGS: 138 15:13:02 -419.063095 12.720423 BFGS: 139 15:13:02 -419.580930 12.863079 BFGS: 140 15:13:02 -420.088199 12.294119 BFGS: 141 15:13:03 -420.574467 12.109200 BFGS: 142 15:13:03 -421.050086 10.919027 BFGS: 143 15:13:03 -421.507246 10.472125 BFGS: 144 15:13:03 -421.975713 9.183930 BFGS: 145 15:13:03 -422.439335 8.493350 BFGS: 146 15:13:03 -422.900321 7.383347 BFGS: 147 15:13:03 -423.327712 6.520775 BFGS: 148 15:13:03 -423.707835 5.443466 BFGS: 149 15:13:03 -424.028767 5.035050 BFGS: 150 15:13:03 -424.295433 5.238427 BFGS: 151 15:13:03 -424.524546 5.378643 BFGS: 152 15:13:03 -424.730516 5.497460 BFGS: 153 15:13:03 -424.926142 5.530413 BFGS: 154 15:13:03 -425.115852 5.552489 BFGS: 155 15:13:03 -425.301940 5.511389 BFGS: 156 15:13:03 -425.484634 5.464990 BFGS: 157 15:13:03 -425.662826 5.371781 BFGS: 158 15:13:03 -425.835972 5.277612 BFGS: 159 15:13:03 -426.002430 5.143611 BFGS: 160 15:13:03 -426.161780 5.012901 BFGS: 161 15:13:03 -426.313321 4.848353 BFGS: 162 15:13:03 -426.456701 4.681263 BFGS: 163 15:13:03 -426.592261 4.495061 BFGS: 164 15:13:04 -426.720041 4.300422 BFGS: 165 15:13:04 -426.840993 4.096972 BFGS: 166 15:13:04 -426.955758 3.885695 BFGS: 167 15:13:04 -427.065420 3.669866 BFGS: 168 15:13:04 -427.171298 3.450432 BFGS: 169 15:13:04 -427.274014 3.236208 BFGS: 170 15:13:04 -427.374964 3.018972 BFGS: 171 15:13:04 -427.475185 2.813254 BFGS: 172 15:13:04 -427.575170 2.612987 BFGS: 173 15:13:04 -427.675666 2.555966 BFGS: 174 15:13:04 -427.777110 2.620242 BFGS: 175 15:13:04 -427.879251 2.713661 BFGS: 176 15:13:04 -427.982513 2.751935 BFGS: 177 15:13:04 -428.086538 2.821950 BFGS: 178 15:13:04 -428.191832 2.833657 BFGS: 179 15:13:04 -428.298044 2.894020 BFGS: 180 15:13:04 -428.405215 2.878886 BFGS: 181 15:13:04 -428.513458 2.919867 BFGS: 182 15:13:04 -428.623086 2.881695 BFGS: 183 15:13:04 -428.733590 2.911027 BFGS: 184 15:13:04 -428.845915 2.848558 BFGS: 185 15:13:04 -428.959994 2.868706 BFGS: 186 15:13:04 -429.076146 2.958017 BFGS: 187 15:13:04 -429.193947 3.079216 BFGS: 188 15:13:04 -429.313893 3.296095 BFGS: 189 15:13:04 -429.435543 3.521543 BFGS: 190 15:13:04 -429.558470 3.759094 BFGS: 191 15:13:05 -429.683200 3.994077 BFGS: 192 15:13:05 -429.809433 4.247562 BFGS: 193 15:13:05 -429.936276 4.492895 BFGS: 194 15:13:05 -430.063656 4.750313 BFGS: 195 15:13:05 -430.191729 5.011367 BFGS: 196 15:13:05 -430.319795 5.269050 BFGS: 197 15:13:05 -430.447825 5.530317 BFGS: 198 15:13:05 -430.576247 5.792325 BFGS: 199 15:13:05 -430.704921 6.056402 BFGS: 200 15:13:05 -430.833746 6.319447 BFGS: 201 15:13:05 -430.963215 6.584841 BFGS: 202 15:13:05 -431.093269 6.850248 BFGS: 203 15:13:05 -431.224071 7.116328 BFGS: 204 15:13:05 -431.356715 7.378358 BFGS: 205 15:13:05 -431.491464 7.640983 BFGS: 206 15:13:05 -431.628616 7.907000 BFGS: 207 15:13:05 -431.769062 8.197194 BFGS: 208 15:13:05 -431.915107 8.636795 BFGS: 209 15:13:05 -432.070478 9.088389 BFGS: 210 15:13:05 -432.240355 9.575191 BFGS: 211 15:13:05 -432.437253 10.057041 BFGS: 212 15:13:05 -432.683122 10.599612 BFGS: 213 15:13:05 -432.953213 10.952157 BFGS: 214 15:13:05 -433.237957 11.205798 BFGS: 215 15:13:05 -433.530880 11.138700 BFGS: 216 15:13:05 -433.848210 11.054529 BFGS: 217 15:13:05 -434.166342 10.762621 BFGS: 218 15:13:05 -434.497270 10.617848 BFGS: 219 15:13:06 -434.827794 10.507659 BFGS: 220 15:13:06 -435.161658 10.345100 BFGS: 221 15:13:06 -435.496202 10.150448 BFGS: 222 15:13:06 -435.832626 9.894252 BFGS: 223 15:13:06 -436.171215 9.623302 BFGS: 224 15:13:06 -436.512880 9.288972 BFGS: 225 15:13:06 -436.857407 8.980455 BFGS: 226 15:13:06 -437.207798 8.592399 BFGS: 227 15:13:06 -437.561920 8.286697 BFGS: 228 15:13:06 -437.924425 7.899619 BFGS: 229 15:13:06 -438.292470 7.633708 BFGS: 230 15:13:06 -438.673464 7.312089 BFGS: 231 15:13:06 -439.065957 7.078305 BFGS: 232 15:13:06 -439.472998 6.889170 BFGS: 233 15:13:06 -439.899841 6.711834 BFGS: 234 15:13:06 -440.343335 6.626129 BFGS: 235 15:13:06 -440.814371 6.508805 BFGS: 236 15:13:06 -441.285266 6.868282 BFGS: 237 15:13:06 -441.765986 7.503853 BFGS: 238 15:13:06 -442.252227 8.231789 BFGS: 239 15:13:06 -442.764160 8.921892 BFGS: 240 15:13:06 -443.290948 9.474481 BFGS: 241 15:13:06 -443.846533 9.548975 BFGS: 242 15:13:06 -444.413399 8.697205 BFGS: 243 15:13:06 -444.991322 8.573629 BFGS: 244 15:13:06 -445.542476 8.285339 BFGS: 245 15:13:06 -446.070346 7.759466 BFGS: 246 15:13:07 -446.531906 6.701234 BFGS: 247 15:13:07 -446.937325 5.814495 BFGS: 248 15:13:07 -447.272636 5.175597 BFGS: 249 15:13:07 -447.548998 4.934769 BFGS: 250 15:13:07 -447.771455 4.435822 BFGS: 251 15:13:07 -447.999407 4.153390 BFGS: 252 15:13:07 -448.218640 3.865471 BFGS: 253 15:13:07 -448.440073 3.649301 BFGS: 254 15:13:07 -448.647900 3.474139 BFGS: 255 15:13:07 -448.838153 3.377736 BFGS: 256 15:13:07 -449.004853 3.376301 BFGS: 257 15:13:07 -449.150811 3.257130 BFGS: 258 15:13:07 -449.277469 3.049708 BFGS: 259 15:13:07 -449.388708 2.759537 BFGS: 260 15:13:07 -449.486128 2.569109 BFGS: 261 15:13:07 -449.572973 2.682172 BFGS: 262 15:13:07 -449.649921 2.765374 BFGS: 263 15:13:07 -449.718138 2.661224 BFGS: 264 15:13:07 -449.777169 2.529197 BFGS: 265 15:13:07 -449.831548 2.304232 BFGS: 266 15:13:07 -449.884324 2.271272 BFGS: 267 15:13:07 -449.938217 2.460604 BFGS: 268 15:13:07 -449.994696 2.650214 BFGS: 269 15:13:07 -450.054980 2.830722 BFGS: 270 15:13:07 -450.118375 3.000363 BFGS: 271 15:13:08 -450.184645 3.160252 BFGS: 272 15:13:08 -450.253338 3.300052 BFGS: 273 15:13:08 -450.324028 3.416387 BFGS: 274 15:13:08 -450.388252 3.497955 BFGS: 275 15:13:08 -450.446615 3.533134 BFGS: 276 15:13:08 -450.495985 3.533742 BFGS: 277 15:13:08 -450.542723 3.464569 BFGS: 278 15:13:08 -450.584207 3.369040 BFGS: 279 15:13:08 -450.633401 3.211973 BFGS: 280 15:13:08 -450.684647 3.075036 BFGS: 281 15:13:08 -450.752099 3.028579 BFGS: 282 15:13:08 -450.818077 2.987643 BFGS: 283 15:13:08 -450.883501 2.970369 BFGS: 284 15:13:08 -450.948549 2.883068 BFGS: 285 15:13:08 -451.011893 2.777265 BFGS: 286 15:13:08 -451.073842 2.590709 BFGS: 287 15:13:08 -451.136438 2.552274 BFGS: 288 15:13:08 -451.202212 2.855468 BFGS: 289 15:13:08 -451.258003 3.007662 BFGS: 290 15:13:08 -451.313094 3.279705 BFGS: 291 15:13:08 -451.347538 3.309256 BFGS: 292 15:13:08 -451.376341 3.427536 BFGS: 293 15:13:08 -451.403455 3.544418 BFGS: 294 15:13:08 -451.436245 3.719557 BFGS: 295 15:13:08 -451.466070 3.851858 BFGS: 296 15:13:08 -451.505705 3.939527 BFGS: 297 15:13:08 -451.552463 3.956361 BFGS: 298 15:13:09 -451.597445 3.896963 BFGS: 299 15:13:09 -451.641679 3.799740 BFGS: 300 15:13:09 -451.685269 3.643543 BFGS: 301 15:13:09 -451.734633 3.439418 BFGS: 302 15:13:09 -451.790174 3.197568 BFGS: 303 15:13:09 -451.881603 2.887427 BFGS: 304 15:13:09 -451.982918 2.604721 BFGS: 305 15:13:09 -452.084955 2.615926 BFGS: 306 15:13:09 -452.173640 2.868119 BFGS: 307 15:13:09 -452.263529 2.946061 BFGS: 308 15:13:09 -452.348492 2.990003 BFGS: 309 15:13:09 -452.435833 2.970214 BFGS: 310 15:13:09 -452.521149 2.948437 BFGS: 311 15:13:09 -452.607456 2.908462 BFGS: 312 15:13:09 -452.693125 2.879375 BFGS: 313 15:13:09 -452.782528 2.865619 BFGS: 314 15:13:09 -452.869490 2.942399 BFGS: 315 15:13:09 -452.962248 3.022635 BFGS: 316 15:13:09 -453.050414 3.043653 BFGS: 317 15:13:09 -453.147386 3.081916 BFGS: 318 15:13:09 -453.236908 3.060127 BFGS: 319 15:13:09 -453.339878 3.058793 BFGS: 320 15:13:09 -453.431287 2.996715 BFGS: 321 15:13:09 -453.533897 2.935939 BFGS: 322 15:13:09 -453.632902 2.874037 BFGS: 323 15:13:09 -453.737852 2.857861 BFGS: 324 15:13:09 -453.841138 2.966489 BFGS: 325 15:13:10 -453.948443 3.077040 BFGS: 326 15:13:10 -454.053240 3.195250 BFGS: 327 15:13:10 -454.159509 3.284881 BFGS: 328 15:13:10 -454.260571 3.378289 BFGS: 329 15:13:10 -454.366539 3.444000 BFGS: 330 15:13:10 -454.461454 3.512262 BFGS: 331 15:13:10 -454.565035 3.551020 BFGS: 332 15:13:10 -454.657723 3.594327 BFGS: 333 15:13:10 -454.754421 3.618797 BFGS: 334 15:13:10 -454.849249 3.633929 BFGS: 335 15:13:10 -454.942249 3.642248 BFGS: 336 15:13:10 -455.037903 3.630590 BFGS: 337 15:13:10 -455.129046 3.621946 BFGS: 338 15:13:10 -455.224679 3.599087 BFGS: 339 15:13:10 -455.316464 3.566679 BFGS: 340 15:13:10 -455.411635 3.539525 BFGS: 341 15:13:10 -455.504594 3.486553 BFGS: 342 15:13:10 -455.599277 3.449769 BFGS: 343 15:13:10 -455.692693 3.429081 BFGS: 344 15:13:10 -455.787439 3.431320 BFGS: 345 15:13:10 -455.881327 3.455933 BFGS: 346 15:13:10 -455.975741 3.458887 BFGS: 347 15:13:10 -456.069866 3.487370 BFGS: 348 15:13:10 -456.163868 3.487814 BFGS: 349 15:13:10 -456.257943 3.516077 BFGS: 350 15:13:11 -456.351222 3.519279 BFGS: 351 15:13:11 -456.445317 3.551644 BFGS: 352 15:13:11 -456.536531 3.557380 BFGS: 353 15:13:11 -456.629817 3.601674 BFGS: 354 15:13:11 -456.719150 3.616349 BFGS: 355 15:13:11 -456.809886 3.656278 BFGS: 356 15:13:11 -456.897608 3.685749 BFGS: 357 15:13:11 -456.985935 3.727685 BFGS: 358 15:13:11 -457.071478 3.776500 BFGS: 359 15:13:11 -457.158373 3.819638 BFGS: 360 15:13:11 -457.241885 3.874947 BFGS: 361 15:13:11 -457.326922 3.921774 BFGS: 362 15:13:11 -457.407427 3.987403 BFGS: 363 15:13:11 -457.490893 4.036007 BFGS: 364 15:13:11 -457.568671 4.105427 BFGS: 365 15:13:11 -457.649206 4.161998 BFGS: 366 15:13:11 -457.725435 4.235314 BFGS: 367 15:13:11 -457.802791 4.301131 BFGS: 368 15:13:11 -457.878639 4.362553 BFGS: 369 15:13:11 -457.953655 4.431593 BFGS: 370 15:13:11 -458.029791 4.482498 BFGS: 371 15:13:12 -458.102968 4.557152 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-513.249792 2.533115 BFGS: 9828 15:20:40 -513.249792 2.533115 BFGS: 9829 15:20:40 -513.249792 2.533115 BFGS: 9830 15:20:40 -513.249792 2.533115 BFGS: 9831 15:20:40 -513.249792 2.533115 BFGS: 9832 15:20:40 -513.249792 2.533115 BFGS: 9833 15:20:40 -513.249792 2.533115 BFGS: 9834 15:20:40 -513.249792 2.533115 BFGS: 9835 15:20:40 -513.249792 2.533115 BFGS: 9836 15:20:40 -513.249792 2.533115 BFGS: 9837 15:20:40 -513.249792 2.533115 BFGS: 9838 15:20:40 -513.249792 2.533115 BFGS: 9839 15:20:40 -513.249792 2.533115 BFGS: 9840 15:20:40 -513.249792 2.533115 BFGS: 9841 15:20:41 -513.249792 2.533115 BFGS: 9842 15:20:41 -513.249792 2.533115 BFGS: 9843 15:20:41 -513.249792 2.533115 BFGS: 9844 15:20:41 -513.249792 2.533115 BFGS: 9845 15:20:41 -513.249792 2.533115 BFGS: 9846 15:20:41 -513.249792 2.533115 BFGS: 9847 15:20:41 -513.249792 2.533115 BFGS: 9848 15:20:41 -513.249792 2.533115 BFGS: 9849 15:20:41 -513.249792 2.533115 BFGS: 9850 15:20:41 -513.249792 2.533115 BFGS: 9851 15:20:41 -513.249792 2.533115 BFGS: 9852 15:20:41 -513.249792 2.533115 BFGS: 9853 15:20:41 -513.249792 2.533115 BFGS: 9854 15:20:41 -513.249792 2.533115 BFGS: 9855 15:20:41 -513.249792 2.533115 BFGS: 9856 15:20:41 -513.249792 2.533115 BFGS: 9857 15:20:41 -513.249792 2.533115 BFGS: 9858 15:20:41 -513.249792 2.533115 BFGS: 9859 15:20:41 -513.249792 2.533115 BFGS: 9860 15:20:41 -513.249792 2.533115 BFGS: 9861 15:20:41 -513.249792 2.533115 BFGS: 9862 15:20:41 -513.249792 2.533115 BFGS: 9863 15:20:42 -513.249792 2.533115 BFGS: 9864 15:20:42 -513.249792 2.533115 BFGS: 9865 15:20:42 -513.249792 2.533115 BFGS: 9866 15:20:42 -513.249792 2.533115 BFGS: 9867 15:20:42 -513.249792 2.533115 BFGS: 9868 15:20:42 -513.249792 2.533115 BFGS: 9869 15:20:42 -513.249792 2.533115 BFGS: 9870 15:20:42 -513.249792 2.533115 BFGS: 9871 15:20:42 -513.249792 2.533115 BFGS: 9872 15:20:42 -513.249792 2.533115 BFGS: 9873 15:20:42 -513.249792 2.533115 BFGS: 9874 15:20:42 -513.249792 2.533115 BFGS: 9875 15:20:42 -513.249792 2.533115 BFGS: 9876 15:20:42 -513.249792 2.533115 BFGS: 9877 15:20:42 -513.249792 2.533115 BFGS: 9878 15:20:42 -513.249792 2.533115 BFGS: 9879 15:20:42 -513.249792 2.533115 BFGS: 9880 15:20:42 -513.249792 2.533115 BFGS: 9881 15:20:42 -513.249792 2.533115 BFGS: 9882 15:20:42 -513.249792 2.533115 BFGS: 9883 15:20:42 -513.249792 2.533115 BFGS: 9884 15:20:43 -513.249792 2.533115 BFGS: 9885 15:20:43 -513.249792 2.533115 BFGS: 9886 15:20:43 -513.249792 2.533115 BFGS: 9887 15:20:43 -513.249792 2.533115 BFGS: 9888 15:20:43 -513.249792 2.533115 BFGS: 9889 15:20:43 -513.249792 2.533115 BFGS: 9890 15:20:43 -513.249792 2.533115 BFGS: 9891 15:20:43 -513.249792 2.533115 BFGS: 9892 15:20:43 -513.249792 2.533115 BFGS: 9893 15:20:43 -513.249792 2.533115 BFGS: 9894 15:20:43 -513.249792 2.533115 BFGS: 9895 15:20:43 -513.249792 2.533115 BFGS: 9896 15:20:43 -513.249792 2.533115 BFGS: 9897 15:20:43 -513.249792 2.533115 BFGS: 9898 15:20:43 -513.249792 2.533115 BFGS: 9899 15:20:43 -513.249792 2.533115 BFGS: 9900 15:20:43 -513.249792 2.533115 BFGS: 9901 15:20:43 -513.249792 2.533115 BFGS: 9902 15:20:43 -513.249792 2.533115 BFGS: 9903 15:20:43 -513.249792 2.533115 BFGS: 9904 15:20:43 -513.249792 2.533115 BFGS: 9905 15:20:44 -513.249792 2.533115 BFGS: 9906 15:20:44 -513.249792 2.533115 BFGS: 9907 15:20:44 -513.249792 2.533115 BFGS: 9908 15:20:44 -513.249792 2.533115 BFGS: 9909 15:20:44 -513.249792 2.533115 BFGS: 9910 15:20:44 -513.249792 2.533115 BFGS: 9911 15:20:44 -513.249792 2.533115 BFGS: 9912 15:20:44 -513.249792 2.533115 BFGS: 9913 15:20:44 -513.249792 2.533115 BFGS: 9914 15:20:44 -513.249792 2.533115 BFGS: 9915 15:20:44 -513.249792 2.533115 BFGS: 9916 15:20:44 -513.249792 2.533115 BFGS: 9917 15:20:44 -513.249792 2.533115 BFGS: 9918 15:20:44 -513.249792 2.533115 BFGS: 9919 15:20:44 -513.249792 2.533115 BFGS: 9920 15:20:44 -513.249792 2.533115 BFGS: 9921 15:20:44 -513.249792 2.533115 BFGS: 9922 15:20:44 -513.249792 2.533115 BFGS: 9923 15:20:44 -513.249792 2.533115 BFGS: 9924 15:20:44 -513.249792 2.533115 BFGS: 9925 15:20:44 -513.249792 2.533115 BFGS: 9926 15:20:45 -513.249792 2.533115 BFGS: 9927 15:20:45 -513.249792 2.533115 BFGS: 9928 15:20:45 -513.249792 2.533115 BFGS: 9929 15:20:45 -513.249792 2.533115 BFGS: 9930 15:20:45 -513.249792 2.533115 BFGS: 9931 15:20:45 -513.249792 2.533115 BFGS: 9932 15:20:45 -513.249792 2.533115 BFGS: 9933 15:20:45 -513.249792 2.533115 BFGS: 9934 15:20:45 -513.249792 2.533115 BFGS: 9935 15:20:45 -513.249792 2.533115 BFGS: 9936 15:20:45 -513.249792 2.533115 BFGS: 9937 15:20:45 -513.249792 2.533115 BFGS: 9938 15:20:45 -513.249792 2.533115 BFGS: 9939 15:20:45 -513.249792 2.533115 BFGS: 9940 15:20:45 -513.249792 2.533115 BFGS: 9941 15:20:45 -513.249792 2.533115 BFGS: 9942 15:20:45 -513.249792 2.533115 BFGS: 9943 15:20:45 -513.249792 2.533115 BFGS: 9944 15:20:45 -513.249792 2.533115 BFGS: 9945 15:20:45 -513.249792 2.533115 BFGS: 9946 15:20:45 -513.249792 2.533115 BFGS: 9947 15:20:46 -513.249792 2.533115 BFGS: 9948 15:20:46 -513.249792 2.533115 BFGS: 9949 15:20:46 -513.249792 2.533115 BFGS: 9950 15:20:46 -513.249792 2.533115 BFGS: 9951 15:20:46 -513.249792 2.533115 BFGS: 9952 15:20:46 -513.249792 2.533115 BFGS: 9953 15:20:46 -513.249792 2.533115 BFGS: 9954 15:20:46 -513.249792 2.533115 BFGS: 9955 15:20:46 -513.249792 2.533115 BFGS: 9956 15:20:46 -513.249792 2.533115 BFGS: 9957 15:20:46 -513.249792 2.533115 BFGS: 9958 15:20:46 -513.249792 2.533115 BFGS: 9959 15:20:46 -513.249792 2.533115 BFGS: 9960 15:20:46 -513.249792 2.533115 BFGS: 9961 15:20:46 -513.249792 2.533115 BFGS: 9962 15:20:46 -513.249792 2.533115 BFGS: 9963 15:20:46 -513.249792 2.533115 BFGS: 9964 15:20:46 -513.249792 2.533115 BFGS: 9965 15:20:46 -513.249792 2.533115 BFGS: 9966 15:20:46 -513.249792 2.533115 BFGS: 9967 15:20:46 -513.249792 2.533115 BFGS: 9968 15:20:47 -513.249792 2.533115 BFGS: 9969 15:20:47 -513.249792 2.533115 BFGS: 9970 15:20:47 -513.249792 2.533115 BFGS: 9971 15:20:47 -513.249792 2.533115 BFGS: 9972 15:20:47 -513.249792 2.533115 BFGS: 9973 15:20:47 -513.249792 2.533115 BFGS: 9974 15:20:47 -513.249792 2.533115 BFGS: 9975 15:20:47 -513.249792 2.533115 BFGS: 9976 15:20:47 -513.249792 2.533115 BFGS: 9977 15:20:47 -513.249792 2.533115 BFGS: 9978 15:20:47 -513.249792 2.533115 BFGS: 9979 15:20:47 -513.249792 2.533115 BFGS: 9980 15:20:47 -513.249792 2.533115 BFGS: 9981 15:20:47 -513.249792 2.533115 BFGS: 9982 15:20:47 -513.249792 2.533115 BFGS: 9983 15:20:47 -513.249792 2.533115 BFGS: 9984 15:20:47 -513.249792 2.533115 BFGS: 9985 15:20:47 -513.249792 2.533115 BFGS: 9986 15:20:47 -513.249792 2.533115 BFGS: 9987 15:20:47 -513.249792 2.533115 BFGS: 9988 15:20:47 -513.249792 2.533115 BFGS: 9989 15:20:48 -513.249792 2.533115 BFGS: 9990 15:20:48 -513.249792 2.533115 BFGS: 9991 15:20:48 -513.249792 2.533115 BFGS: 9992 15:20:48 -513.249792 2.533115 BFGS: 9993 15:20:48 -513.249792 2.533115 BFGS: 9994 15:20:48 -513.249792 2.533115 BFGS: 9995 15:20:48 -513.249792 2.533115 BFGS: 9996 15:20:48 -513.249792 2.533115 BFGS: 9997 15:20:48 -513.249792 2.533115 BFGS: 9998 15:20:48 -513.249792 2.533115 BFGS: 9999 15:20:48 -513.249792 2.533115 BFGS: 10000 15:20:48 -513.249792 2.533115 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.9212570957813133 eV/Angstrom Maximum stress component: 0.05610136090208028 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 = [[9.67398081e-01 4.72070408e-01 9.62272406e-01] [3.26019190e-02 5.27929592e-01 3.77275943e-02] [5.86066988e-01 2.34788218e-01 8.55230341e-01] [4.13933012e-01 7.65211782e-01 1.44769659e-01] [1.31917322e-03 7.20400059e-01 3.86585889e-01] [9.98680827e-01 2.79599941e-01 6.13414111e-01] [4.66296986e-02 1.17670586e-01 1.79464082e-01] [9.53370301e-01 8.82329414e-01 8.20535918e-01] [9.10027787e-01 9.99126198e-02 2.09867197e-01] [8.99722134e-02 9.00087380e-01 7.90132803e-01] [5.22942567e-01 4.62762420e-01 3.09030772e-01] [4.77057433e-01 5.37237580e-01 6.90969228e-01] [4.60971119e-01 3.00145590e-01 9.40983510e-01] [5.39028881e-01 6.99854410e-01 5.90164897e-02] [5.30177810e-01 8.92091097e-01 1.03042418e-01] [4.69822190e-01 1.07908903e-01 8.96957582e-01] [5.44830115e-01 6.29029907e-01 7.43385969e-01] [4.55169885e-01 3.70970093e-01 2.56614031e-01] [1.00000000e+00 1.00000000e+00 1.33990311e-16] [1.00000000e+00 1.26008045e-14 5.00000000e-01] [7.63514412e-01 6.27891926e-01 1.02480666e-01] [2.36485588e-01 3.72108074e-01 8.97519334e-01] [7.77776718e-01 6.02758158e-01 5.98108387e-01] [2.22223282e-01 3.97241842e-01 4.01891613e-01] [6.40204055e-01 1.79104108e-01 1.20420911e-01] [3.59795945e-01 8.20895892e-01 8.79579089e-01] [6.34847261e-01 1.66860973e-01 6.23389588e-01] [3.65152739e-01 8.33139027e-01 3.76610412e-01]] cellpar = Cell([[8.98809587135737, 3.709570519356882, 0.4455540093240562], [0.11718295058307218, 4.312757744849107, 3.0936401476839626], [1.5018699414458985, 3.0755045616896988, 8.017747728726139]]) forces = [[-0.00639525 -1.09320372 1.18402288] [ 0.00639525 1.09320372 -1.18402288] [-0.62446206 1.42469986 -1.68544672] [ 0.62446206 -1.42469986 1.68544672] [-1.29784743 1.89278528 0.92752122] [ 1.29784743 -1.89278528 -0.92752122] [ 0.23943617 -0.35798264 0.38732342] [-0.23943617 0.35798264 -0.38732342] [-0.02279864 0.94592793 0.21695931] [ 0.02279864 -0.94592793 -0.21695931] [-1.07176145 0.53352677 0.73144081] [ 1.07176145 -0.53352677 -0.73144081] [-0.73638877 0.58522811 -0.38919044] [ 0.73638877 -0.58522811 0.38919044] [ 1.23840876 -2.9212571 0.2672207 ] [-1.23840876 2.9212571 -0.2672207 ] [-0.07165332 -2.35758387 1.04089075] [ 0.07165332 2.35758387 -1.04089075] [ 0. 0. 0. ] [ 0. 0. 0. ] [ 0.24826715 -1.18517571 1.23286516] [-0.24826715 1.18517571 -1.23286516] [ 0.68005387 -0.49948581 -1.0023216 ] [-0.68005387 0.49948581 1.0023216 ] [ 0.37083955 -0.12332474 1.10269722] [-0.37083955 0.12332474 -1.10269722] [-0.64643906 -0.01576448 0.62781693] [ 0.64643906 0.01576448 -0.62781693]] stress = [ 0.02638235 -0.00208261 -0.05610136 -0.00784339 0.02993812 0.01446819] energy per atom = -18.33034972333721 =============================================== 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.