element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_oP20_62_3c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9646', '0.36477664', '1.0444592', '0.058557388', '0.12451194', '0.87860013', '0.44670662', '0.20619517', '0.8103059', '0.96855134', '0.68320077', '0.80421105', '0.019597022'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.05855739 0.25 0.12451194] [0.87860013 0.25 0.44670662] [0.20619517 0.25 0.8103059 ] [0.96855134 0.25 0.68320077] [0.80421105 0.25 0.01959702]] spacegroup = 62 cell = [[7.9646, 0, 0], [0, 2.9053, 0], [0, 0, 8.3187]] ========================================= Step Time Energy fmax BFGS: 0 22:16:13 -85.011314 5.204285 BFGS: 1 22:16:13 -85.816959 5.098622 BFGS: 2 22:16:13 -86.535887 4.971280 BFGS: 3 22:16:13 -87.194921 4.834484 BFGS: 4 22:16:13 -87.811943 4.736346 BFGS: 5 22:16:13 -88.397267 4.640665 BFGS: 6 22:16:13 -88.961272 4.611652 BFGS: 7 22:16:13 -89.509711 4.573493 BFGS: 8 22:16:13 -90.046708 4.526639 BFGS: 9 22:16:13 -90.577187 4.475169 BFGS: 10 22:16:13 -91.105009 4.416425 BFGS: 11 22:16:13 -91.628796 4.349214 BFGS: 12 22:16:13 -92.146540 4.273439 BFGS: 13 22:16:13 -92.657274 4.223257 BFGS: 14 22:16:13 -93.159247 4.212923 BFGS: 15 22:16:13 -93.649639 4.202481 BFGS: 16 22:16:13 -94.127226 4.188862 BFGS: 17 22:16:13 -94.592672 4.173294 BFGS: 18 22:16:13 -95.052482 4.162908 BFGS: 19 22:16:13 -95.512991 4.159204 BFGS: 20 22:16:13 -95.973471 4.145151 BFGS: 21 22:16:13 -96.438331 4.120326 BFGS: 22 22:16:13 -96.904608 4.078879 BFGS: 23 22:16:13 -97.371265 4.022580 BFGS: 24 22:16:13 -97.837691 3.976921 BFGS: 25 22:16:13 -98.301317 3.925114 BFGS: 26 22:16:13 -98.760822 3.865712 BFGS: 27 22:16:13 -99.215151 3.798909 BFGS: 28 22:16:13 -99.666707 3.744574 BFGS: 29 22:16:13 -100.092352 3.660911 BFGS: 30 22:16:13 -100.478059 3.550383 BFGS: 31 22:16:13 -100.884650 3.459811 BFGS: 32 22:16:13 -101.260134 3.360732 BFGS: 33 22:16:13 -101.616474 3.267650 BFGS: 34 22:16:13 -101.956210 3.131850 BFGS: 35 22:16:13 -102.296198 2.984279 BFGS: 36 22:16:13 -102.633479 2.826755 BFGS: 37 22:16:13 -102.968542 2.665517 BFGS: 38 22:16:13 -103.301651 2.500562 BFGS: 39 22:16:13 -103.634110 2.360379 BFGS: 40 22:16:13 -103.958341 2.212988 BFGS: 41 22:16:13 -104.280769 2.130304 BFGS: 42 22:16:13 -104.600522 2.089805 BFGS: 43 22:16:13 -104.918786 2.018574 BFGS: 44 22:16:13 -105.235709 1.937955 BFGS: 45 22:16:13 -105.531543 1.860195 BFGS: 46 22:16:13 -105.815812 1.783845 BFGS: 47 22:16:13 -106.093284 1.902423 BFGS: 48 22:16:13 -106.365608 2.024131 BFGS: 49 22:16:13 -106.633437 2.140572 BFGS: 50 22:16:13 -106.898629 2.249911 BFGS: 51 22:16:13 -107.164710 2.353834 BFGS: 52 22:16:13 -107.434786 2.453674 BFGS: 53 22:16:13 -107.704152 2.549601 BFGS: 54 22:16:13 -107.965849 2.641973 BFGS: 55 22:16:13 -108.213220 2.730996 BFGS: 56 22:16:13 -108.449246 2.816149 BFGS: 57 22:16:13 -108.675272 2.880769 BFGS: 58 22:16:13 -108.885409 2.943050 BFGS: 59 22:16:13 -109.091449 3.000188 BFGS: 60 22:16:13 -109.298979 3.050607 BFGS: 61 22:16:13 -109.510845 3.093508 BFGS: 62 22:16:13 -109.728503 3.128530 BFGS: 63 22:16:13 -109.952139 3.155629 BFGS: 64 22:16:13 -110.180974 3.174617 BFGS: 65 22:16:13 -110.419685 3.194376 BFGS: 66 22:16:13 -110.666800 3.249367 BFGS: 67 22:16:13 -110.910189 3.296651 BFGS: 68 22:16:13 -111.152947 3.335300 BFGS: 69 22:16:13 -111.397335 3.372745 BFGS: 70 22:16:13 -111.655034 3.417000 BFGS: 71 22:16:13 -111.945987 3.451295 BFGS: 72 22:16:13 -112.273070 3.475363 BFGS: 73 22:16:13 -112.644139 3.453322 BFGS: 74 22:16:13 -113.004800 3.088680 BFGS: 75 22:16:13 -113.361724 2.936647 BFGS: 76 22:16:13 -113.722327 2.838269 BFGS: 77 22:16:13 -114.088909 2.768415 BFGS: 78 22:16:13 -114.470643 2.719675 BFGS: 79 22:16:13 -114.872377 2.862733 BFGS: 80 22:16:14 -115.295105 3.053095 BFGS: 81 22:16:14 -115.753865 3.260283 BFGS: 82 22:16:14 -116.269112 3.492383 BFGS: 83 22:16:14 -116.867865 3.756870 BFGS: 84 22:16:14 -117.588542 4.033644 BFGS: 85 22:16:14 -118.491172 4.274725 BFGS: 86 22:16:14 -119.716774 4.485411 BFGS: 87 22:16:14 -121.132224 4.675566 BFGS: 88 22:16:14 -122.558892 4.552913 BFGS: 89 22:16:14 -123.958232 4.311160 BFGS: 90 22:16:14 -125.363508 3.985219 BFGS: 91 22:16:14 -126.746076 3.468432 BFGS: 92 22:16:14 -128.022567 2.805996 BFGS: 93 22:16:14 -129.128203 3.093170 BFGS: 94 22:16:14 -130.112603 4.059651 BFGS: 95 22:16:14 -131.044784 4.772353 BFGS: 96 22:16:14 -131.920650 5.275316 BFGS: 97 22:16:14 -132.758711 5.545862 BFGS: 98 22:16:14 -133.582400 5.486392 BFGS: 99 22:16:14 -134.388268 5.166443 BFGS: 100 22:16:14 -135.143867 4.927925 BFGS: 101 22:16:15 -135.892189 4.690311 BFGS: 102 22:16:15 -136.641652 4.759031 BFGS: 103 22:16:15 -137.397173 4.848266 BFGS: 104 22:16:15 -138.158204 4.998126 BFGS: 105 22:16:15 -138.926779 5.224410 BFGS: 106 22:16:15 -139.712344 5.377588 BFGS: 107 22:16:15 -140.527158 5.462804 BFGS: 108 22:16:15 -141.382244 5.474620 BFGS: 109 22:16:15 -142.242984 5.421712 BFGS: 110 22:16:15 -143.118734 5.393824 BFGS: 111 22:16:15 -144.089790 5.727640 BFGS: 112 22:16:15 -144.810033 6.076781 BFGS: 113 22:16:15 -145.950990 6.240932 BFGS: 114 22:16:15 -147.180101 6.528050 BFGS: 115 22:16:15 -148.500832 6.552912 BFGS: 116 22:16:15 -149.555075 6.212789 BFGS: 117 22:16:16 -150.684732 6.396563 BFGS: 118 22:16:16 -151.915977 6.394280 BFGS: 119 22:16:16 -153.119765 8.418486 BFGS: 120 22:16:16 -154.403451 9.384531 BFGS: 121 22:16:16 -155.829060 8.707810 BFGS: 122 22:16:16 -157.779702 9.069876 BFGS: 123 22:16:16 -159.672492 8.311565 BFGS: 124 22:16:16 -161.945422 7.834855 BFGS: 125 22:16:16 -164.049826 7.491418 BFGS: 126 22:16:16 -165.995807 7.197634 BFGS: 127 22:16:17 -167.746720 7.365329 BFGS: 128 22:16:17 -169.740627 7.850652 BFGS: 129 22:16:17 -171.385451 8.435277 BFGS: 130 22:16:17 -172.988742 8.426119 BFGS: 131 22:16:17 -174.601031 7.999183 BFGS: 132 22:16:17 -176.461601 12.926613 BFGS: 133 22:16:17 -179.372619 11.513406 BFGS: 134 22:16:17 -181.770803 9.655060 BFGS: 135 22:16:17 -183.445401 9.559449 BFGS: 136 22:16:17 -184.502499 19.706853 BFGS: 137 22:16:18 -185.742478 19.443099 BFGS: 138 22:16:18 -187.033721 8.006048 BFGS: 139 22:16:18 -188.118385 8.084136 BFGS: 140 22:16:18 -189.221022 8.496594 BFGS: 141 22:16:18 -190.279384 8.883602 BFGS: 142 22:16:18 -191.231039 9.043511 BFGS: 143 22:16:18 -192.097295 9.041152 BFGS: 144 22:16:18 -192.912954 9.568078 BFGS: 145 22:16:18 -193.708106 10.042498 BFGS: 146 22:16:18 -194.453657 10.400833 BFGS: 147 22:16:18 -195.159023 10.721893 BFGS: 148 22:16:18 -195.831531 11.022647 BFGS: 149 22:16:18 -196.464841 11.340483 BFGS: 150 22:16:18 -197.045594 11.621767 BFGS: 151 22:16:19 -197.594871 11.930515 BFGS: 152 22:16:19 -198.708593 12.100054 BFGS: 153 22:16:19 -199.880035 12.195606 BFGS: 154 22:16:19 -200.926006 12.186760 BFGS: 155 22:16:19 -201.872891 12.084564 BFGS: 156 22:16:19 -202.752540 15.408767 BFGS: 157 22:16:19 -203.651006 25.735375 BFGS: 158 22:16:19 -204.796780 21.766714 BFGS: 159 22:16:19 -206.015847 21.448579 BFGS: 160 22:16:19 -207.199040 20.686387 BFGS: 161 22:16:19 -208.319052 20.015870 BFGS: 162 22:16:19 -209.399257 19.103403 BFGS: 163 22:16:19 -210.434933 18.315261 BFGS: 164 22:16:19 -211.435116 17.567105 BFGS: 165 22:16:19 -212.418940 16.910288 BFGS: 166 22:16:19 -213.383184 16.310764 BFGS: 167 22:16:19 -214.355285 15.979501 BFGS: 168 22:16:19 -215.320910 15.757074 BFGS: 169 22:16:19 -216.328740 15.787688 BFGS: 170 22:16:20 -217.363604 15.770839 BFGS: 171 22:16:20 -218.435789 15.693441 BFGS: 172 22:16:20 -219.538366 15.529997 BFGS: 173 22:16:20 -220.666758 15.529966 BFGS: 174 22:16:20 -221.807433 15.074447 BFGS: 175 22:16:20 -222.965981 63.605143 BFGS: 176 22:16:20 -224.103251 389.318047 BFGS: 177 22:16:20 -225.208651 46.801506 BFGS: 178 22:16:20 -226.456863 37.818019 BFGS: 179 22:16:20 -227.606452 31.666936 BFGS: 180 22:16:20 -228.735135 27.216316 BFGS: 181 22:16:20 -229.850564 23.811420 BFGS: 182 22:16:20 -230.962750 21.247650 BFGS: 183 22:16:20 -232.075295 19.357235 BFGS: 184 22:16:20 -233.193768 17.782958 BFGS: 185 22:16:20 -234.319696 16.443333 BFGS: 186 22:16:20 -235.456432 16.257605 BFGS: 187 22:16:20 -236.606291 16.350575 BFGS: 188 22:16:20 -237.757817 16.412694 BFGS: 189 22:16:20 -238.914859 16.430926 BFGS: 190 22:16:20 -240.085364 16.415524 BFGS: 191 22:16:20 -241.261572 16.366644 BFGS: 192 22:16:20 -242.443073 16.289794 BFGS: 193 22:16:20 -243.612596 16.201976 BFGS: 194 22:16:21 -244.778744 57.188673 BFGS: 195 22:16:21 -245.895520 46.104244 BFGS: 196 22:16:21 -246.776056 183.897915 BFGS: 197 22:16:21 -247.627788 97.273039 BFGS: 198 22:16:21 -248.710561 81.567902 BFGS: 199 22:16:21 -249.835487 79.361547 BFGS: 200 22:16:21 -251.045933 68.302172 BFGS: 201 22:16:21 -252.227173 65.271570 BFGS: 202 22:16:21 -253.362457 58.863536 BFGS: 203 22:16:21 -254.445275 54.803930 BFGS: 204 22:16:21 -255.512304 50.776336 BFGS: 205 22:16:21 -256.590326 48.897101 BFGS: 206 22:16:21 -257.676484 45.106892 BFGS: 207 22:16:21 -258.764762 40.523810 BFGS: 208 22:16:21 -259.856628 13.824329 BFGS: 209 22:16:21 -260.882418 28.366910 BFGS: 210 22:16:21 -261.957500 32.355183 BFGS: 211 22:16:21 -262.975817 13.857409 BFGS: 212 22:16:21 -263.978239 13.835245 BFGS: 213 22:16:21 -264.954127 13.895990 BFGS: 214 22:16:21 -265.902789 15.656899 BFGS: 215 22:16:21 -266.824187 20.051909 BFGS: 216 22:16:21 -267.726886 25.512147 BFGS: 217 22:16:21 -268.618772 32.201232 BFGS: 218 22:16:21 -269.506352 40.261762 BFGS: 219 22:16:21 -270.392636 49.834557 BFGS: 220 22:16:21 -271.276514 60.790452 BFGS: 221 22:16:22 -272.164278 72.497799 BFGS: 222 22:16:22 -273.063825 83.890209 BFGS: 223 22:16:22 -273.931842 94.512952 BFGS: 224 22:16:22 -274.821517 105.165617 BFGS: 225 22:16:22 -275.745249 115.154977 BFGS: 226 22:16:22 -276.679366 123.592995 BFGS: 227 22:16:22 -277.617360 130.791505 BFGS: 228 22:16:22 -278.542605 138.209716 BFGS: 229 22:16:22 -279.414479 150.828714 BFGS: 230 22:16:22 -280.259449 218.019698 BFGS: 231 22:16:22 -281.107558 295.478481 BFGS: 232 22:16:22 -281.991666 362.927053 BFGS: 233 22:16:22 -282.914301 417.161079 BFGS: 234 22:16:22 -283.879704 459.778666 BFGS: 235 22:16:22 -284.887583 495.052313 BFGS: 236 22:16:22 -285.892096 525.445652 BFGS: 237 22:16:22 -286.896155 549.457155 BFGS: 238 22:16:22 -287.917799 568.356973 BFGS: 239 22:16:22 -288.956715 580.852572 BFGS: 240 22:16:22 -289.979564 583.599151 BFGS: 241 22:16:22 -290.996525 577.771758 BFGS: 242 22:16:22 -292.008873 564.416138 BFGS: 243 22:16:22 -292.999775 544.732105 BFGS: 244 22:16:22 -293.982224 521.316482 BFGS: 245 22:16:22 -294.971157 490.899681 BFGS: 246 22:16:22 -295.969201 451.658179 BFGS: 247 22:16:23 -297.036585 397.645273 BFGS: 248 22:16:23 -298.063331 373.415525 BFGS: 249 22:16:23 -299.252727 320.269763 BFGS: 250 22:16:23 -300.231632 278.667874 BFGS: 251 22:16:23 -301.177516 177.682486 BFGS: 252 22:16:23 -303.031031 461.475036 BFGS: 253 22:16:23 -302.400221 169.263236 BFGS: 254 22:16:23 -307.772393 914.623996 BFGS: 255 22:16:23 -303.224012 51.713947 BFGS: 256 22:16:23 -303.612373 62.627771 BFGS: 257 22:16:23 -304.699382 169.469622 BFGS: 258 22:16:23 -306.149526 402.228614 BFGS: 259 22:16:23 -310.388749 530.142246 BFGS: 260 22:16:23 -308.848023 551.297628 BFGS: 261 22:16:23 -311.028375 397.848386 BFGS: 262 22:16:23 -306.516745 271.485141 BFGS: 263 22:16:23 -309.798876 751.216883 BFGS: 264 22:16:23 -308.607486 451.459678 BFGS: 265 22:16:23 -311.376644 497.915307 BFGS: 266 22:16:23 -303.834801 82.246012 BFGS: 267 22:16:23 -309.472385 161.340713 BFGS: 268 22:16:23 -306.299325 21.965812 BFGS: 269 22:16:23 -306.552400 23.035479 BFGS: 270 22:16:23 -307.438839 27.074297 BFGS: 271 22:16:23 -308.294624 30.695714 BFGS: 272 22:16:24 -309.100645 33.838071 BFGS: 273 22:16:24 -309.840937 36.889964 BFGS: 274 22:16:24 -310.507921 40.521710 BFGS: 275 22:16:24 -311.098436 45.879477 BFGS: 276 22:16:24 -311.612417 55.426240 BFGS: 277 22:16:24 -312.050024 76.085433 BFGS: 278 22:16:24 -312.396657 136.522504 BFGS: 279 22:16:24 -312.540651 288.628188 BFGS: 280 22:16:24 -312.714154 227.416397 BFGS: 281 22:16:24 -313.011584 209.317393 BFGS: 282 22:16:24 -313.103097 209.105657 BFGS: 283 22:16:24 -313.239849 215.653293 BFGS: 284 22:16:24 -313.507718 233.389948 BFGS: 285 22:16:24 -313.843390 259.645746 BFGS: 286 22:16:24 -314.230323 291.986001 BFGS: 287 22:16:24 -314.453273 299.667857 BFGS: 288 22:16:24 -314.570717 286.671204 BFGS: 289 22:16:24 -314.755298 242.058018 BFGS: 290 22:16:24 -314.847481 217.143873 BFGS: 291 22:16:24 -314.930637 190.738061 BFGS: 292 22:16:24 -314.964286 185.839973 BFGS: 293 22:16:24 -314.993372 175.579959 BFGS: 294 22:16:24 -315.013834 170.919520 BFGS: 295 22:16:24 -315.091769 138.406719 BFGS: 296 22:16:24 -315.207284 116.286916 BFGS: 297 22:16:24 -315.755288 58.395810 BFGS: 298 22:16:25 -316.590686 38.542954 BFGS: 299 22:16:25 -317.368958 35.396437 BFGS: 300 22:16:25 -317.726753 37.394644 BFGS: 301 22:16:25 -318.027725 44.561536 BFGS: 302 22:16:25 -318.365181 60.250014 BFGS: 303 22:16:25 -318.761347 117.554331 BFGS: 304 22:16:25 -315.353058 392.309439 BFGS: 305 22:16:25 -318.974953 132.806710 BFGS: 306 22:16:25 -319.086679 138.171559 BFGS: 307 22:16:25 -319.510243 180.092957 BFGS: 308 22:16:25 -319.957460 343.459069 BFGS: 309 22:16:25 -319.642884 5066.777177 BFGS: 310 22:16:25 -320.400758 112.295177 BFGS: 311 22:16:25 -320.880108 267.861707 BFGS: 312 22:16:25 -322.867389 360.104446 BFGS: 313 22:16:25 -315.060161 173.439772 BFGS: 314 22:16:25 -315.242130 334.865235 BFGS: 315 22:16:25 -315.368079 397.441127 BFGS: 316 22:16:25 -315.453785 385.059144 BFGS: 317 22:16:25 -315.575663 335.155654 BFGS: 318 22:16:25 -315.700104 266.439107 BFGS: 319 22:16:25 -315.790303 211.987948 BFGS: 320 22:16:25 -315.887858 156.878283 BFGS: 321 22:16:25 -316.014137 106.347575 BFGS: 322 22:16:26 -316.186991 108.125820 BFGS: 323 22:16:26 -316.326982 157.539949 BFGS: 324 22:16:26 -316.407125 157.326447 BFGS: 325 22:16:26 -316.533150 123.818407 BFGS: 326 22:16:26 -316.715372 99.616108 BFGS: 327 22:16:26 -317.135453 88.930394 BFGS: 328 22:16:26 -317.686233 98.506134 BFGS: 329 22:16:26 -318.279059 98.435159 BFGS: 330 22:16:26 -318.900318 91.908203 BFGS: 331 22:16:26 -319.510798 84.035523 BFGS: 332 22:16:26 -320.095191 76.604014 BFGS: 333 22:16:26 -320.659982 69.980052 BFGS: 334 22:16:26 -321.204210 64.040601 BFGS: 335 22:16:26 -321.778593 58.907983 BFGS: 336 22:16:26 -322.724882 54.380127 BFGS: 337 22:16:26 -324.557913 51.066184 BFGS: 338 22:16:26 -327.298754 57.498479 BFGS: 339 22:16:26 -331.264027 118.463772 BFGS: 340 22:16:26 -333.641245 86.558495 BFGS: 341 22:16:26 -333.084623 143.166242 BFGS: 342 22:16:26 -334.409239 91.269427 BFGS: 343 22:16:26 -335.644985 41.137692 BFGS: 344 22:16:26 -335.873712 41.096711 BFGS: 345 22:16:26 -336.065757 40.819622 BFGS: 346 22:16:26 -336.190713 40.294073 BFGS: 347 22:16:26 -336.266923 39.695800 BFGS: 348 22:16:26 -336.300500 39.262916 BFGS: 349 22:16:26 -336.315502 38.899351 BFGS: 350 22:16:26 -336.322747 38.732092 BFGS: 351 22:16:26 -336.337184 38.401594 BFGS: 352 22:16:26 -336.354961 38.156087 BFGS: 353 22:16:26 -336.409732 37.664230 BFGS: 354 22:16:26 -336.503943 37.124170 BFGS: 355 22:16:26 -336.654742 36.833654 BFGS: 356 22:16:26 -336.799534 37.187622 BFGS: 357 22:16:26 -336.857908 37.680403 BFGS: 358 22:16:26 -336.880390 37.892657 BFGS: 359 22:16:26 -336.892718 37.862266 BFGS: 360 22:16:26 -336.899840 37.689329 BFGS: 361 22:16:26 -336.904439 37.472817 BFGS: 362 22:16:26 -336.907621 37.289361 BFGS: 363 22:16:26 -336.912305 37.002172 BFGS: 364 22:16:26 -336.921211 36.499868 BFGS: 365 22:16:26 -336.945481 35.242624 BFGS: 366 22:16:26 -337.003608 32.644150 BFGS: 367 22:16:26 -337.147719 29.744193 BFGS: 368 22:16:26 -337.500194 29.156814 BFGS: 369 22:16:26 -338.133057 33.784227 BFGS: 370 22:16:26 -338.437373 29.876182 BFGS: 371 22:16:26 -338.636608 26.269929 BFGS: 372 22:16:26 -338.771127 22.855357 BFGS: 373 22:16:26 -338.824770 22.051089 BFGS: 374 22:16:26 -338.827108 22.162471 BFGS: 375 22:16:27 -338.835203 22.465704 BFGS: 376 22:16:27 -338.844714 22.676156 BFGS: 377 22:16:27 -338.873753 23.115993 BFGS: 378 22:16:27 -338.944240 23.973826 BFGS: 379 22:16:27 -339.057131 25.062882 BFGS: 380 22:16:27 -339.192791 26.157107 BFGS: 381 22:16:27 -339.411161 27.646911 BFGS: 382 22:16:27 -339.735005 28.405136 BFGS: 383 22:16:27 -340.026809 27.566349 BFGS: 384 22:16:27 -340.260564 25.672706 BFGS: 385 22:16:27 -340.437647 24.344303 BFGS: 386 22:16:27 -340.571917 22.995991 BFGS: 387 22:16:27 -340.664714 21.646618 BFGS: 388 22:16:27 -340.715285 20.316513 BFGS: 389 22:16:27 -340.724928 19.678117 BFGS: 390 22:16:27 -340.726729 19.578945 BFGS: 391 22:16:27 -340.728225 19.518230 BFGS: 392 22:16:27 -340.728519 19.522981 BFGS: 393 22:16:27 -340.729672 19.557031 BFGS: 394 22:16:27 -340.730872 19.582781 BFGS: 395 22:16:27 -340.733932 19.622311 BFGS: 396 22:16:27 -340.741178 19.688745 BFGS: 397 22:16:27 -340.759536 19.839859 BFGS: 398 22:16:27 -340.805738 20.232053 BFGS: 399 22:16:27 -340.921028 21.290369 BFGS: 400 22:16:27 -341.192690 24.032492 BFGS: 401 22:16:27 -341.714094 29.566699 BFGS: 402 22:16:27 -342.342835 39.386476 BFGS: 403 22:16:27 -342.664612 314.747199 BFGS: 404 22:16:27 -335.789819 38.168665 BFGS: 405 22:16:27 -341.041902 1285.508711 BFGS: 406 22:16:27 -341.856287 853.825381 BFGS: 407 22:16:27 -340.684206 2550.963629 BFGS: 408 22:16:27 -340.323028 962.920773 BFGS: 409 22:16:27 -341.327202 746.280984 BFGS: 410 22:16:27 -340.889443 820.055437 BFGS: 411 22:16:27 -342.057756 607.170448 BFGS: 412 22:16:27 -342.659595 162.094145 BFGS: 413 22:16:27 -342.678142 1085.146362 BFGS: 414 22:16:27 -342.937289 744.232995 BFGS: 415 22:16:27 -343.231004 302.489691 BFGS: 416 22:16:27 -343.375609 144.254606 BFGS: 417 22:16:27 -343.453260 84.853665 BFGS: 418 22:16:27 -343.453854 246.330031 BFGS: 419 22:16:27 -343.460464 96.342616 BFGS: 420 22:16:27 -343.463515 57.051419 BFGS: 421 22:16:27 -343.464355 56.734053 BFGS: 422 22:16:27 -343.465106 56.710904 BFGS: 423 22:16:27 -343.465293 56.905942 BFGS: 424 22:16:27 -343.466917 57.658418 BFGS: 425 22:16:27 -343.472222 68.846991 BFGS: 426 22:16:27 -343.483624 125.228864 BFGS: 427 22:16:27 -343.514096 238.958671 BFGS: 428 22:16:27 -343.592589 489.818912 BFGS: 429 22:16:27 -340.701749 86777.486106 BFGS: 430 22:16:27 -337.021326 3272.166088 BFGS: 431 22:16:27 -337.702859 3532.607152 BFGS: 432 22:16:27 -338.533287 2929.462033 BFGS: 433 22:16:27 -338.905379 2374.392153 BFGS: 434 22:16:28 -339.090337 2022.245730 BFGS: 435 22:16:28 -339.252275 1730.431833 BFGS: 436 22:16:28 -339.425844 1464.309885 BFGS: 437 22:16:28 -339.548500 1280.724603 BFGS: 438 22:16:28 -339.603109 1201.681005 BFGS: 439 22:16:28 -339.655585 1166.585696 BFGS: 440 22:16:28 -339.792159 1147.797610 BFGS: 441 22:16:28 -340.185544 1188.531751 BFGS: 442 22:16:28 -340.762986 1219.222530 BFGS: 443 22:16:28 -341.232664 860.999551 BFGS: 444 22:16:28 -341.239776 127.335485 BFGS: 445 22:16:28 -341.635638 520.675150 BFGS: 446 22:16:28 -342.061653 428.880747 BFGS: 447 22:16:28 -342.405400 347.105405 BFGS: 448 22:16:28 -342.633990 257.895522 BFGS: 449 22:16:28 -342.722789 154.777163 BFGS: 450 22:16:28 -342.748205 91.385122 BFGS: 451 22:16:28 -342.763565 91.743405 BFGS: 452 22:16:28 -342.765849 92.058196 BFGS: 453 22:16:28 -342.835697 98.329007 BFGS: 454 22:16:28 -342.932278 130.929298 BFGS: 455 22:16:28 -343.218074 279.906405 BFGS: 456 22:16:28 -341.360286 11200.996556 BFGS: 457 22:16:28 -337.152650 393.003391 BFGS: 458 22:16:28 -338.647700 1199.597976 BFGS: 459 22:16:28 -338.746803 692.532244 BFGS: 460 22:16:28 -339.129180 856.533344 BFGS: 461 22:16:28 -339.313970 977.448808 BFGS: 462 22:16:28 -339.617206 1135.815308 BFGS: 463 22:16:28 -340.025364 1317.142754 BFGS: 464 22:16:28 -340.466413 1485.896661 BFGS: 465 22:16:28 -341.343677 1817.571942 BFGS: 466 22:16:28 -336.223563 5995.872153 BFGS: 467 22:16:28 -334.082651 103.098244 BFGS: 468 22:16:28 -335.192768 3032.017685 BFGS: 469 22:16:28 -338.774868 4277.133998 BFGS: 470 22:16:28 -340.702668 2664.123882 BFGS: 471 22:16:28 -341.389507 2032.534675 BFGS: 472 22:16:28 -341.931281 1519.677329 BFGS: 473 22:16:28 -342.377652 1090.397525 BFGS: 474 22:16:28 -342.738153 717.536333 BFGS: 475 22:16:28 -342.995530 369.523166 BFGS: 476 22:16:28 -343.077836 170.759281 BFGS: 477 22:16:28 -343.107216 116.993607 BFGS: 478 22:16:28 -343.138293 106.879002 BFGS: 479 22:16:28 -343.144184 117.921247 BFGS: 480 22:16:28 -343.148699 134.980904 BFGS: 481 22:16:28 -343.155301 157.275870 BFGS: 482 22:16:28 -343.164579 183.838715 BFGS: 483 22:16:28 -343.173433 203.439946 BFGS: 484 22:16:28 -343.179802 210.567809 BFGS: 485 22:16:28 -343.186614 209.696033 BFGS: 486 22:16:28 -343.199773 200.000515 BFGS: 487 22:16:28 -343.229252 173.810055 BFGS: 488 22:16:28 -343.296844 123.483514 BFGS: 489 22:16:28 -343.425395 101.133414 BFGS: 490 22:16:28 -343.609009 163.647720 BFGS: 491 22:16:28 -343.741928 206.530080 BFGS: 492 22:16:28 -343.771348 212.744798 BFGS: 493 22:16:28 -343.778836 207.344518 BFGS: 494 22:16:28 -343.788513 196.834329 BFGS: 495 22:16:29 -343.803922 181.512827 BFGS: 496 22:16:29 -343.841156 150.257556 BFGS: 497 22:16:29 -343.911942 101.499965 BFGS: 498 22:16:29 -344.012335 91.613761 BFGS: 499 22:16:29 -344.109672 108.312596 BFGS: 500 22:16:29 -344.156403 85.344410 BFGS: 501 22:16:29 -344.161633 78.956267 BFGS: 502 22:16:29 -344.162111 76.767294 BFGS: 503 22:16:29 -344.162306 76.369897 BFGS: 504 22:16:29 -344.162417 76.102025 BFGS: 505 22:16:29 -344.162505 75.975296 BFGS: 506 22:16:29 -344.162678 75.785560 BFGS: 507 22:16:29 -344.163069 75.656171 BFGS: 508 22:16:29 -344.164188 75.545456 BFGS: 509 22:16:29 -344.166919 75.742144 BFGS: 510 22:16:29 -344.174698 76.955542 BFGS: 511 22:16:29 -344.194177 80.665580 BFGS: 512 22:16:29 -344.248005 93.840614 BFGS: 513 22:16:29 -344.383080 125.296978 BFGS: 514 22:16:29 -344.591055 578.631397 BFGS: 515 22:16:29 -344.612570 1787.565327 BFGS: 516 22:16:29 -344.315057 404.060030 BFGS: 517 22:16:29 -344.842380 749.716407 BFGS: 518 22:16:29 -345.254434 2103.932091 BFGS: 519 22:16:29 -343.762638 26978.158251 BFGS: 520 22:16:29 -343.520501 10223.041000 BFGS: 521 22:16:29 -344.307710 21277.352334 BFGS: 522 22:16:29 -343.560710 7581.673810 BFGS: 523 22:16:29 -343.948944 8043.040884 BFGS: 524 22:16:29 -344.445891 6511.690874 BFGS: 525 22:16:29 -344.919362 360.890641 BFGS: 526 22:16:29 -344.750472 9781.976576 BFGS: 527 22:16:29 -345.150363 526.573188 BFGS: 528 22:16:29 -345.233935 3746.554925 BFGS: 529 22:16:29 -344.089664 73376.647114 BFGS: 530 22:16:29 -345.194243 5651.596784 BFGS: 531 22:16:29 -345.119688 9102.098899 BFGS: 532 22:16:29 -345.293910 5041.872184 BFGS: 533 22:16:29 -345.015164 41125.944741 BFGS: 534 22:16:29 -345.328416 2893.207179 BFGS: 535 22:16:29 -345.341200 2448.732109 BFGS: 536 22:16:29 -345.358360 419.076449 BFGS: 537 22:16:29 -345.358767 257.265963 BFGS: 538 22:16:29 -345.359693 619.391757 BFGS: 539 22:16:29 -345.359931 421.519107 BFGS: 540 22:16:29 -345.360690 370.510723 BFGS: 541 22:16:29 -345.361587 446.208699 Minimization stalled after 542 steps. Maximum force component: 555.7711542099435 eV/Angstrom Maximum stress component: 0.2809921482923662 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00299987 0.25 0.00618671] [0.49700013 0.75 0.50618671] [0.99700013 0.75 0.99381329] [0.50299987 0.25 0.49381329] [0.50301358 0.25 0.49290544] [0.99698642 0.75 0.99290544] [0.49698642 0.75 0.50709456] [0.00301358 0.25 0.00709456] [0.00301236 0.25 0.00709458] [0.49698764 0.75 0.50709458] [0.99698764 0.75 0.99290542] [0.50301236 0.25 0.49290542] [0.99348093 0.25 0.63169818] [0.50651907 0.75 0.13169818] [0.00651907 0.75 0.36830182] [0.49348093 0.25 0.86830182] [0.71231438 0.25 0.01268175] [0.78768562 0.75 0.51268175] [0.28768562 0.75 0.98731825] [0.21231438 0.25 0.48731825]] cellpar = Cell([[8.032136801870726, 7.181815210950598e-35, 0.0], [-5.393365836854155e-36, 1.6775172035147106, 0.0], [0.0, 0.0, 6.6718362998908125]]) forces = [[ 4.91726658e+00 1.32337171e-30 5.03378984e+00] [-4.91726658e+00 -4.39670051e-35 5.03378984e+00] [-4.91726658e+00 -4.39670051e-35 -5.03378984e+00] [ 4.91726658e+00 -8.27035870e-31 -5.03378984e+00] [-2.21482297e+01 4.96009701e-26 5.55771154e+02] [ 2.21482297e+01 1.98035090e-34 5.55771154e+02] [ 2.21482297e+01 4.37015755e-26 -5.55771154e+02] [-2.21482297e+01 8.01195545e-26 -5.55771154e+02] [ 1.83015213e+01 -8.28297297e-26 5.49715719e+02] [-1.83015213e+01 -5.48810482e-26 5.49715719e+02] [-1.83015213e+01 -1.63640320e-34 -5.49715719e+02] [ 1.83015213e+01 -3.60792073e-26 -5.49715719e+02] [ 5.33732166e-02 1.32332822e-30 4.21128765e-01] [-5.33732166e-02 -6.61664347e-31 4.21128765e-01] [-5.33732166e-02 -4.77228648e-37 -4.21128765e-01] [ 5.33732166e-02 1.32332822e-30 -4.21128765e-01] [ 7.04177583e-02 -1.05866213e-29 -2.37239369e-01] [-7.04177583e-02 -2.64665611e-30 -2.37239369e-01] [-7.04177583e-02 5.29331033e-30 2.37239369e-01] [ 7.04177583e-02 -5.29331033e-30 2.37239369e-01]] stress = [-2.80992148e-01 3.87966021e-02 -1.12251964e-02 0.00000000e+00 0.00000000e+00 -4.68374437e-31] energy per atom = -17.268079365743198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0