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 18:12:40 -85.011314 5.2043 BFGS: 1 18:12:40 -85.816959 5.0986 BFGS: 2 18:12:40 -86.535887 4.9713 BFGS: 3 18:12:40 -87.194921 4.8345 BFGS: 4 18:12:40 -87.811943 4.7363 BFGS: 5 18:12:40 -88.397267 4.6407 BFGS: 6 18:12:40 -88.961272 4.6117 BFGS: 7 18:12:40 -89.509711 4.5735 BFGS: 8 18:12:40 -90.046708 4.5266 BFGS: 9 18:12:40 -90.577187 4.4752 BFGS: 10 18:12:40 -91.105009 4.4164 BFGS: 11 18:12:40 -91.628796 4.3492 BFGS: 12 18:12:40 -92.146540 4.2734 BFGS: 13 18:12:40 -92.657274 4.2233 BFGS: 14 18:12:40 -93.159247 4.2129 BFGS: 15 18:12:40 -93.649639 4.2025 BFGS: 16 18:12:40 -94.127226 4.1889 BFGS: 17 18:12:40 -94.592672 4.1733 BFGS: 18 18:12:40 -95.052482 4.1629 BFGS: 19 18:12:40 -95.512991 4.1592 BFGS: 20 18:12:40 -95.973471 4.1452 BFGS: 21 18:12:40 -96.438331 4.1203 BFGS: 22 18:12:40 -96.904608 4.0789 BFGS: 23 18:12:40 -97.371265 4.0226 BFGS: 24 18:12:40 -97.837691 3.9769 BFGS: 25 18:12:40 -98.301317 3.9251 BFGS: 26 18:12:40 -98.760822 3.8657 BFGS: 27 18:12:40 -99.215151 3.7989 BFGS: 28 18:12:40 -99.666707 3.7446 BFGS: 29 18:12:40 -100.092352 3.6609 BFGS: 30 18:12:40 -100.478059 3.5504 BFGS: 31 18:12:40 -100.884650 3.4598 BFGS: 32 18:12:40 -101.260134 3.3607 BFGS: 33 18:12:40 -101.616474 3.2677 BFGS: 34 18:12:40 -101.956210 3.1318 BFGS: 35 18:12:40 -102.296198 2.9843 BFGS: 36 18:12:40 -102.633479 2.8268 BFGS: 37 18:12:40 -102.968542 2.6655 BFGS: 38 18:12:41 -103.301651 2.5006 BFGS: 39 18:12:41 -103.634110 2.3604 BFGS: 40 18:12:41 -103.958341 2.2130 BFGS: 41 18:12:41 -104.280769 2.1303 BFGS: 42 18:12:41 -104.600522 2.0898 BFGS: 43 18:12:41 -104.918786 2.0186 BFGS: 44 18:12:41 -105.235709 1.9380 BFGS: 45 18:12:41 -105.531543 1.8602 BFGS: 46 18:12:41 -105.815812 1.7838 BFGS: 47 18:12:41 -106.093284 1.9024 BFGS: 48 18:12:41 -106.365608 2.0241 BFGS: 49 18:12:41 -106.633437 2.1406 BFGS: 50 18:12:41 -106.898629 2.2499 BFGS: 51 18:12:41 -107.164710 2.3538 BFGS: 52 18:12:41 -107.434786 2.4537 BFGS: 53 18:12:41 -107.704152 2.5496 BFGS: 54 18:12:41 -107.965849 2.6420 BFGS: 55 18:12:41 -108.213220 2.7310 BFGS: 56 18:12:41 -108.449246 2.8161 BFGS: 57 18:12:41 -108.675272 2.8808 BFGS: 58 18:12:41 -108.885409 2.9430 BFGS: 59 18:12:41 -109.091449 3.0002 BFGS: 60 18:12:41 -109.298979 3.0506 BFGS: 61 18:12:41 -109.510845 3.0935 BFGS: 62 18:12:41 -109.728503 3.1285 BFGS: 63 18:12:41 -109.952139 3.1556 BFGS: 64 18:12:41 -110.180974 3.1746 BFGS: 65 18:12:41 -110.419685 3.1944 BFGS: 66 18:12:41 -110.666800 3.2494 BFGS: 67 18:12:41 -110.910189 3.2967 BFGS: 68 18:12:41 -111.152947 3.3353 BFGS: 69 18:12:41 -111.397335 3.3727 BFGS: 70 18:12:41 -111.655034 3.4170 BFGS: 71 18:12:41 -111.945987 3.4513 BFGS: 72 18:12:41 -112.273070 3.4754 BFGS: 73 18:12:41 -112.644139 3.4533 BFGS: 74 18:12:41 -113.004800 3.0887 BFGS: 75 18:12:41 -113.361724 2.9366 BFGS: 76 18:12:41 -113.722327 2.8383 BFGS: 77 18:12:41 -114.088909 2.7684 BFGS: 78 18:12:41 -114.470643 2.7197 BFGS: 79 18:12:41 -114.872377 2.8627 BFGS: 80 18:12:41 -115.295105 3.0531 BFGS: 81 18:12:41 -115.753865 3.2603 BFGS: 82 18:12:41 -116.269112 3.4924 BFGS: 83 18:12:41 -116.867865 3.7569 BFGS: 84 18:12:41 -117.588542 4.0336 BFGS: 85 18:12:41 -118.491172 4.2747 BFGS: 86 18:12:41 -119.716774 4.4854 BFGS: 87 18:12:41 -121.132224 4.6756 BFGS: 88 18:12:41 -122.558892 4.5529 BFGS: 89 18:12:41 -123.958232 4.3112 BFGS: 90 18:12:41 -125.363508 3.9852 BFGS: 91 18:12:41 -126.746076 3.4684 BFGS: 92 18:12:41 -128.022567 2.8060 BFGS: 93 18:12:41 -129.128203 3.0932 BFGS: 94 18:12:41 -130.112603 4.0597 BFGS: 95 18:12:41 -131.044784 4.7724 BFGS: 96 18:12:41 -131.920650 5.2753 BFGS: 97 18:12:41 -132.758711 5.5459 BFGS: 98 18:12:41 -133.582400 5.4864 BFGS: 99 18:12:41 -134.388268 5.1664 BFGS: 100 18:12:41 -135.143867 4.9279 BFGS: 101 18:12:41 -135.892189 4.6903 BFGS: 102 18:12:41 -136.641652 4.7590 BFGS: 103 18:12:41 -137.397173 4.8483 BFGS: 104 18:12:41 -138.158204 4.9981 BFGS: 105 18:12:41 -138.926779 5.2244 BFGS: 106 18:12:41 -139.712344 5.3776 BFGS: 107 18:12:41 -140.527158 5.4628 BFGS: 108 18:12:41 -141.382244 5.4746 BFGS: 109 18:12:41 -142.242984 5.4217 BFGS: 110 18:12:41 -143.118734 5.3938 BFGS: 111 18:12:41 -144.089790 5.7276 BFGS: 112 18:12:41 -144.810033 6.0768 BFGS: 113 18:12:41 -145.950990 6.2409 BFGS: 114 18:12:41 -147.180101 6.5280 BFGS: 115 18:12:41 -148.500832 6.5529 BFGS: 116 18:12:41 -149.555075 6.2128 BFGS: 117 18:12:41 -150.684732 6.3966 BFGS: 118 18:12:41 -151.915977 6.3943 BFGS: 119 18:12:41 -153.119765 8.4185 BFGS: 120 18:12:41 -154.403451 9.3845 BFGS: 121 18:12:41 -155.829060 8.7078 BFGS: 122 18:12:41 -157.779702 9.0699 BFGS: 123 18:12:41 -159.672492 8.3116 BFGS: 124 18:12:41 -161.945422 7.8349 BFGS: 125 18:12:41 -164.049826 7.4914 BFGS: 126 18:12:41 -165.995807 7.1976 BFGS: 127 18:12:41 -167.746720 7.3653 BFGS: 128 18:12:41 -169.740627 7.8507 BFGS: 129 18:12:41 -171.385451 8.4353 BFGS: 130 18:12:41 -172.988742 8.4261 BFGS: 131 18:12:42 -174.601031 7.9992 BFGS: 132 18:12:42 -176.461601 12.9266 BFGS: 133 18:12:42 -179.372619 11.5134 BFGS: 134 18:12:42 -181.770803 9.6551 BFGS: 135 18:12:42 -183.445401 9.5594 BFGS: 136 18:12:42 -184.502499 19.7069 BFGS: 137 18:12:42 -185.742478 19.4431 BFGS: 138 18:12:42 -187.033721 8.0060 BFGS: 139 18:12:42 -188.118385 8.0841 BFGS: 140 18:12:42 -189.221022 8.4966 BFGS: 141 18:12:42 -190.279384 8.8836 BFGS: 142 18:12:42 -191.231039 9.0435 BFGS: 143 18:12:42 -192.097295 9.0412 BFGS: 144 18:12:42 -192.912954 9.5681 BFGS: 145 18:12:42 -193.708106 10.0425 BFGS: 146 18:12:42 -194.453657 10.4008 BFGS: 147 18:12:42 -195.159023 10.7219 BFGS: 148 18:12:42 -195.831531 11.0226 BFGS: 149 18:12:42 -196.464841 11.3405 BFGS: 150 18:12:42 -197.045594 11.6218 BFGS: 151 18:12:42 -197.594871 11.9305 BFGS: 152 18:12:42 -198.708593 12.1001 BFGS: 153 18:12:42 -199.880035 12.1956 BFGS: 154 18:12:42 -200.926006 12.1868 BFGS: 155 18:12:42 -201.872891 12.0846 BFGS: 156 18:12:42 -202.752540 15.4088 BFGS: 157 18:12:42 -203.651006 25.7354 BFGS: 158 18:12:42 -204.796780 21.7667 BFGS: 159 18:12:42 -206.015847 21.4486 BFGS: 160 18:12:42 -207.199040 20.6864 BFGS: 161 18:12:42 -208.319052 20.0159 BFGS: 162 18:12:42 -209.399257 19.1034 BFGS: 163 18:12:42 -210.434933 18.3153 BFGS: 164 18:12:42 -211.435116 17.5671 BFGS: 165 18:12:42 -212.418940 16.9103 BFGS: 166 18:12:42 -213.383184 16.3108 BFGS: 167 18:12:42 -214.355285 15.9795 BFGS: 168 18:12:42 -215.320910 15.7571 BFGS: 169 18:12:42 -216.328740 15.7877 BFGS: 170 18:12:42 -217.363604 15.7708 BFGS: 171 18:12:42 -218.435789 15.6934 BFGS: 172 18:12:42 -219.538366 15.5300 BFGS: 173 18:12:42 -220.666758 15.5300 BFGS: 174 18:12:42 -221.807433 15.0744 BFGS: 175 18:12:42 -222.965981 63.6051 BFGS: 176 18:12:42 -224.103251 389.3180 BFGS: 177 18:12:42 -225.208651 46.8015 BFGS: 178 18:12:42 -226.456863 37.8180 BFGS: 179 18:12:42 -227.606452 31.6669 BFGS: 180 18:12:42 -228.735135 27.2163 BFGS: 181 18:12:42 -229.850564 23.8114 BFGS: 182 18:12:42 -230.962750 21.2476 BFGS: 183 18:12:42 -232.075295 19.3572 BFGS: 184 18:12:42 -233.193768 17.7830 BFGS: 185 18:12:42 -234.319696 16.4433 BFGS: 186 18:12:42 -235.456432 16.2576 BFGS: 187 18:12:42 -236.606291 16.3506 BFGS: 188 18:12:42 -237.757817 16.4127 BFGS: 189 18:12:42 -238.914859 16.4309 BFGS: 190 18:12:42 -240.085364 16.4155 BFGS: 191 18:12:42 -241.261572 16.3666 BFGS: 192 18:12:42 -242.443073 16.2898 BFGS: 193 18:12:42 -243.612596 16.2020 BFGS: 194 18:12:42 -244.778744 57.1887 BFGS: 195 18:12:42 -245.895520 46.1042 BFGS: 196 18:12:42 -246.776056 183.8979 BFGS: 197 18:12:42 -247.627788 97.2730 BFGS: 198 18:12:42 -248.710561 81.5679 BFGS: 199 18:12:42 -249.835487 79.3615 BFGS: 200 18:12:42 -251.045933 68.3022 BFGS: 201 18:12:42 -252.227173 65.2716 BFGS: 202 18:12:42 -253.362457 58.8635 BFGS: 203 18:12:42 -254.445275 54.8039 BFGS: 204 18:12:42 -255.512304 50.7763 BFGS: 205 18:12:42 -256.590326 48.8971 BFGS: 206 18:12:42 -257.676484 45.1069 BFGS: 207 18:12:42 -258.764762 40.5238 BFGS: 208 18:12:42 -259.856628 13.8243 BFGS: 209 18:12:42 -260.882418 28.3669 BFGS: 210 18:12:42 -261.957500 32.3552 BFGS: 211 18:12:42 -262.975817 13.8574 BFGS: 212 18:12:43 -263.978239 13.8352 BFGS: 213 18:12:43 -264.954127 13.8960 BFGS: 214 18:12:43 -265.902789 15.6569 BFGS: 215 18:12:43 -266.824187 20.0519 BFGS: 216 18:12:43 -267.726886 25.5121 BFGS: 217 18:12:43 -268.618772 32.2012 BFGS: 218 18:12:43 -269.506352 40.2618 BFGS: 219 18:12:43 -270.392636 49.8346 BFGS: 220 18:12:43 -271.276514 60.7905 BFGS: 221 18:12:43 -272.164278 72.4978 BFGS: 222 18:12:43 -273.063825 83.8902 BFGS: 223 18:12:43 -273.931842 94.5130 BFGS: 224 18:12:43 -274.821517 105.1656 BFGS: 225 18:12:43 -275.745249 115.1550 BFGS: 226 18:12:43 -276.679366 123.5930 BFGS: 227 18:12:43 -277.617360 130.7915 BFGS: 228 18:12:43 -278.542605 138.2097 BFGS: 229 18:12:43 -279.414479 150.8287 BFGS: 230 18:12:43 -280.259449 218.0197 BFGS: 231 18:12:43 -281.107558 295.4785 BFGS: 232 18:12:43 -281.991666 362.9271 BFGS: 233 18:12:43 -282.914301 417.1611 BFGS: 234 18:12:43 -283.879704 459.7787 BFGS: 235 18:12:43 -284.887583 495.0523 BFGS: 236 18:12:43 -285.892096 525.4457 BFGS: 237 18:12:43 -286.896155 549.4572 BFGS: 238 18:12:43 -287.917799 568.3570 BFGS: 239 18:12:43 -288.956715 580.8526 BFGS: 240 18:12:43 -289.979564 583.5992 BFGS: 241 18:12:43 -290.996525 577.7718 BFGS: 242 18:12:43 -292.008873 564.4161 BFGS: 243 18:12:43 -292.999775 544.7321 BFGS: 244 18:12:43 -293.982224 521.3165 BFGS: 245 18:12:43 -294.971157 490.8997 BFGS: 246 18:12:43 -295.969201 451.6582 BFGS: 247 18:12:43 -297.036585 397.6453 BFGS: 248 18:12:43 -298.063331 373.4155 BFGS: 249 18:12:43 -299.252727 320.2698 BFGS: 250 18:12:43 -300.231632 278.6679 BFGS: 251 18:12:43 -301.177516 177.6825 BFGS: 252 18:12:43 -303.031031 461.4750 BFGS: 253 18:12:43 -302.400221 169.2632 BFGS: 254 18:12:43 -307.772393 914.6240 BFGS: 255 18:12:43 -303.224012 51.7139 BFGS: 256 18:12:43 -303.612373 62.6278 BFGS: 257 18:12:43 -304.699382 169.4696 BFGS: 258 18:12:43 -306.149526 402.2286 BFGS: 259 18:12:43 -310.388749 530.1422 BFGS: 260 18:12:43 -308.848023 551.2976 BFGS: 261 18:12:43 -311.028375 397.8484 BFGS: 262 18:12:43 -306.516745 271.4851 BFGS: 263 18:12:43 -309.798876 751.2169 BFGS: 264 18:12:43 -308.607486 451.4597 BFGS: 265 18:12:43 -311.376644 497.9153 BFGS: 266 18:12:43 -303.834801 82.2460 BFGS: 267 18:12:43 -309.472385 161.3407 BFGS: 268 18:12:43 -306.299325 21.9658 BFGS: 269 18:12:43 -306.552400 23.0355 BFGS: 270 18:12:43 -307.438839 27.0743 BFGS: 271 18:12:43 -308.294624 30.6957 BFGS: 272 18:12:43 -309.100645 33.8381 BFGS: 273 18:12:43 -309.840937 36.8900 BFGS: 274 18:12:43 -310.507921 40.5217 BFGS: 275 18:12:43 -311.098436 45.8795 BFGS: 276 18:12:43 -311.612417 55.4262 BFGS: 277 18:12:43 -312.050024 76.0854 BFGS: 278 18:12:43 -312.396657 136.5225 BFGS: 279 18:12:43 -312.540651 288.6282 BFGS: 280 18:12:43 -312.714154 227.4164 BFGS: 281 18:12:43 -313.011584 209.3174 BFGS: 282 18:12:43 -313.103097 209.1057 BFGS: 283 18:12:43 -313.239849 215.6533 BFGS: 284 18:12:43 -313.507718 233.3899 BFGS: 285 18:12:43 -313.843390 259.6457 BFGS: 286 18:12:43 -314.230323 291.9860 BFGS: 287 18:12:43 -314.453273 299.6679 BFGS: 288 18:12:43 -314.570717 286.6712 BFGS: 289 18:12:44 -314.755298 242.0580 BFGS: 290 18:12:44 -314.847481 217.1439 BFGS: 291 18:12:44 -314.930637 190.7381 BFGS: 292 18:12:44 -314.964286 185.8400 BFGS: 293 18:12:44 -314.993372 175.5800 BFGS: 294 18:12:44 -315.013834 170.9195 BFGS: 295 18:12:44 -315.091769 138.4067 BFGS: 296 18:12:44 -315.207284 116.2869 BFGS: 297 18:12:44 -315.755288 58.3958 BFGS: 298 18:12:44 -316.590686 38.5430 BFGS: 299 18:12:44 -317.368958 35.3964 BFGS: 300 18:12:44 -317.726753 37.3946 BFGS: 301 18:12:44 -318.027725 44.5615 BFGS: 302 18:12:44 -318.365181 60.2500 BFGS: 303 18:12:44 -318.761347 117.5543 BFGS: 304 18:12:44 -315.353058 392.3094 BFGS: 305 18:12:44 -318.974953 132.8067 BFGS: 306 18:12:44 -319.086679 138.1716 BFGS: 307 18:12:44 -319.510243 180.0930 BFGS: 308 18:12:44 -319.957460 343.4591 BFGS: 309 18:12:44 -319.642884 5066.7772 BFGS: 310 18:12:44 -320.400758 112.2952 BFGS: 311 18:12:44 -320.880108 267.8617 BFGS: 312 18:12:44 -322.867389 360.1044 BFGS: 313 18:12:44 -315.060161 173.4398 BFGS: 314 18:12:44 -315.242130 334.8652 BFGS: 315 18:12:44 -315.368079 397.4411 BFGS: 316 18:12:44 -315.453785 385.0591 BFGS: 317 18:12:44 -315.575663 335.1557 BFGS: 318 18:12:44 -315.700104 266.4391 BFGS: 319 18:12:44 -315.790303 211.9879 BFGS: 320 18:12:44 -315.887858 156.8783 BFGS: 321 18:12:44 -316.014137 106.3476 BFGS: 322 18:12:44 -316.186991 108.1258 BFGS: 323 18:12:44 -316.326982 157.5399 BFGS: 324 18:12:44 -316.407125 157.3264 BFGS: 325 18:12:44 -316.533150 123.8184 BFGS: 326 18:12:44 -316.715372 99.6161 BFGS: 327 18:12:44 -317.135453 88.9304 BFGS: 328 18:12:44 -317.686233 98.5061 BFGS: 329 18:12:44 -318.279059 98.4352 BFGS: 330 18:12:44 -318.900318 91.9082 BFGS: 331 18:12:44 -319.510798 84.0355 BFGS: 332 18:12:44 -320.095191 76.6040 BFGS: 333 18:12:44 -320.659982 69.9801 BFGS: 334 18:12:44 -321.204210 64.0406 BFGS: 335 18:12:44 -321.778593 58.9080 BFGS: 336 18:12:44 -322.724882 54.3801 BFGS: 337 18:12:44 -324.557913 51.0662 BFGS: 338 18:12:44 -327.298754 57.4985 BFGS: 339 18:12:44 -331.264027 118.4638 BFGS: 340 18:12:44 -333.641245 86.5585 BFGS: 341 18:12:44 -333.084623 143.1662 BFGS: 342 18:12:44 -334.409239 91.2694 BFGS: 343 18:12:44 -335.644985 41.1377 BFGS: 344 18:12:44 -335.873712 41.0967 BFGS: 345 18:12:44 -336.065757 40.8196 BFGS: 346 18:12:44 -336.190713 40.2941 BFGS: 347 18:12:44 -336.266923 39.6958 BFGS: 348 18:12:44 -336.300500 39.2629 BFGS: 349 18:12:44 -336.315502 38.8994 BFGS: 350 18:12:44 -336.322747 38.7321 BFGS: 351 18:12:44 -336.337184 38.4016 BFGS: 352 18:12:44 -336.354961 38.1561 BFGS: 353 18:12:44 -336.409732 37.6642 BFGS: 354 18:12:44 -336.503943 37.1242 BFGS: 355 18:12:44 -336.654742 36.8337 BFGS: 356 18:12:44 -336.799534 37.1876 BFGS: 357 18:12:44 -336.857908 37.6804 BFGS: 358 18:12:45 -336.880390 37.8927 BFGS: 359 18:12:45 -336.892718 37.8623 BFGS: 360 18:12:45 -336.899840 37.6893 BFGS: 361 18:12:45 -336.904439 37.4728 BFGS: 362 18:12:45 -336.907621 37.2894 BFGS: 363 18:12:45 -336.912305 37.0022 BFGS: 364 18:12:45 -336.921211 36.4999 BFGS: 365 18:12:45 -336.945481 35.2426 BFGS: 366 18:12:45 -337.003608 32.6442 BFGS: 367 18:12:45 -337.147719 29.7442 BFGS: 368 18:12:45 -337.500194 29.1568 BFGS: 369 18:12:45 -338.133057 33.7842 BFGS: 370 18:12:45 -338.437373 29.8762 BFGS: 371 18:12:45 -338.636608 26.2699 BFGS: 372 18:12:45 -338.771127 22.8554 BFGS: 373 18:12:45 -338.824770 22.0511 BFGS: 374 18:12:45 -338.827108 22.1625 BFGS: 375 18:12:45 -338.835203 22.4657 BFGS: 376 18:12:45 -338.844714 22.6762 BFGS: 377 18:12:45 -338.873753 23.1160 BFGS: 378 18:12:45 -338.944240 23.9738 BFGS: 379 18:12:45 -339.057131 25.0629 BFGS: 380 18:12:45 -339.192791 26.1571 BFGS: 381 18:12:45 -339.411161 27.6469 BFGS: 382 18:12:45 -339.735005 28.4051 BFGS: 383 18:12:45 -340.026809 27.5663 BFGS: 384 18:12:45 -340.260564 25.6727 BFGS: 385 18:12:45 -340.437647 24.3443 BFGS: 386 18:12:45 -340.571917 22.9960 BFGS: 387 18:12:45 -340.664714 21.6466 BFGS: 388 18:12:45 -340.715285 20.3165 BFGS: 389 18:12:45 -340.724928 19.6781 BFGS: 390 18:12:45 -340.726729 19.5789 BFGS: 391 18:12:45 -340.728225 19.5182 BFGS: 392 18:12:45 -340.728519 19.5230 BFGS: 393 18:12:45 -340.729672 19.5570 BFGS: 394 18:12:45 -340.730872 19.5828 BFGS: 395 18:12:45 -340.733932 19.6223 BFGS: 396 18:12:45 -340.741178 19.6887 BFGS: 397 18:12:45 -340.759536 19.8399 BFGS: 398 18:12:45 -340.805738 20.2321 BFGS: 399 18:12:45 -340.921028 21.2904 BFGS: 400 18:12:45 -341.192690 24.0325 BFGS: 401 18:12:45 -341.714094 29.5667 BFGS: 402 18:12:45 -342.342835 39.3865 BFGS: 403 18:12:45 -342.664612 314.7472 BFGS: 404 18:12:45 -335.789819 38.1687 BFGS: 405 18:12:45 -341.041902 1285.5087 BFGS: 406 18:12:45 -341.856287 853.8254 BFGS: 407 18:12:45 -340.684206 2550.9636 BFGS: 408 18:12:45 -340.323028 962.9208 BFGS: 409 18:12:45 -341.327202 746.2810 BFGS: 410 18:12:45 -340.889443 820.0554 BFGS: 411 18:12:45 -342.057756 607.1704 BFGS: 412 18:12:45 -342.659595 162.0941 BFGS: 413 18:12:45 -342.678142 1085.1464 BFGS: 414 18:12:45 -342.937289 744.2330 BFGS: 415 18:12:45 -343.231004 302.4897 BFGS: 416 18:12:45 -343.375609 144.2546 BFGS: 417 18:12:46 -343.453260 84.8537 BFGS: 418 18:12:46 -343.453854 246.3300 BFGS: 419 18:12:46 -343.460464 96.3426 BFGS: 420 18:12:46 -343.463515 57.0514 BFGS: 421 18:12:46 -343.464355 56.7341 BFGS: 422 18:12:46 -343.465106 56.7109 BFGS: 423 18:12:46 -343.465293 56.9059 BFGS: 424 18:12:46 -343.466917 57.6584 BFGS: 425 18:12:46 -343.472222 68.8470 BFGS: 426 18:12:46 -343.483624 125.2289 BFGS: 427 18:12:46 -343.514096 238.9587 BFGS: 428 18:12:46 -343.592589 489.8189 BFGS: 429 18:12:46 -340.701749 86777.4861 BFGS: 430 18:12:46 -337.021326 3272.1661 BFGS: 431 18:12:46 -337.702859 3532.6072 BFGS: 432 18:12:46 -338.533287 2929.4620 BFGS: 433 18:12:46 -338.905379 2374.3922 BFGS: 434 18:12:46 -339.090337 2022.2457 BFGS: 435 18:12:46 -339.252275 1730.4318 BFGS: 436 18:12:46 -339.425844 1464.3099 BFGS: 437 18:12:46 -339.548500 1280.7246 BFGS: 438 18:12:46 -339.603109 1201.6810 BFGS: 439 18:12:46 -339.655585 1166.5857 BFGS: 440 18:12:46 -339.792159 1147.7976 BFGS: 441 18:12:46 -340.185544 1188.5318 BFGS: 442 18:12:46 -340.762986 1219.2225 BFGS: 443 18:12:46 -341.232664 860.9996 BFGS: 444 18:12:46 -341.239776 127.3355 BFGS: 445 18:12:46 -341.635638 520.6751 BFGS: 446 18:12:46 -342.061653 428.8807 BFGS: 447 18:12:46 -342.405400 347.1054 BFGS: 448 18:12:46 -342.633990 257.8955 BFGS: 449 18:12:46 -342.722789 154.7772 BFGS: 450 18:12:46 -342.748205 91.3851 BFGS: 451 18:12:46 -342.763565 91.7434 BFGS: 452 18:12:46 -342.765849 92.0582 BFGS: 453 18:12:46 -342.835697 98.3290 BFGS: 454 18:12:46 -342.932278 130.9293 BFGS: 455 18:12:46 -343.218074 279.9064 BFGS: 456 18:12:46 -341.360286 11200.9966 BFGS: 457 18:12:46 -337.152650 393.0034 BFGS: 458 18:12:46 -338.647700 1199.5980 BFGS: 459 18:12:46 -338.746803 692.5322 BFGS: 460 18:12:46 -339.129180 856.5333 BFGS: 461 18:12:46 -339.313970 977.4488 BFGS: 462 18:12:46 -339.617206 1135.8153 BFGS: 463 18:12:46 -340.025364 1317.1428 BFGS: 464 18:12:46 -340.466413 1485.8967 BFGS: 465 18:12:46 -341.343677 1817.5719 BFGS: 466 18:12:46 -336.223563 5995.8722 BFGS: 467 18:12:46 -334.082651 103.0982 BFGS: 468 18:12:46 -335.192768 3032.0177 BFGS: 469 18:12:46 -338.774868 4277.1340 BFGS: 470 18:12:46 -340.702668 2664.1239 BFGS: 471 18:12:46 -341.389507 2032.5347 BFGS: 472 18:12:46 -341.931281 1519.6773 BFGS: 473 18:12:46 -342.377652 1090.3975 BFGS: 474 18:12:46 -342.738153 717.5363 BFGS: 475 18:12:46 -342.995530 369.5232 BFGS: 476 18:12:46 -343.077836 170.7593 BFGS: 477 18:12:46 -343.107216 116.9936 BFGS: 478 18:12:47 -343.138293 106.8790 BFGS: 479 18:12:47 -343.144184 117.9212 BFGS: 480 18:12:47 -343.148699 134.9809 BFGS: 481 18:12:47 -343.155301 157.2759 BFGS: 482 18:12:47 -343.164579 183.8387 BFGS: 483 18:12:47 -343.173433 203.4399 BFGS: 484 18:12:47 -343.179802 210.5678 BFGS: 485 18:12:47 -343.186614 209.6960 BFGS: 486 18:12:47 -343.199773 200.0005 BFGS: 487 18:12:47 -343.229252 173.8101 BFGS: 488 18:12:47 -343.296844 123.4835 BFGS: 489 18:12:47 -343.425395 101.1334 BFGS: 490 18:12:47 -343.609009 163.6477 BFGS: 491 18:12:47 -343.741928 206.5301 BFGS: 492 18:12:47 -343.771348 212.7448 BFGS: 493 18:12:47 -343.778836 207.3445 BFGS: 494 18:12:47 -343.788513 196.8343 BFGS: 495 18:12:47 -343.803922 181.5128 BFGS: 496 18:12:47 -343.841156 150.2576 BFGS: 497 18:12:47 -343.911942 101.5000 BFGS: 498 18:12:47 -344.012335 91.6138 BFGS: 499 18:12:47 -344.109672 108.3126 BFGS: 500 18:12:47 -344.156403 85.3444 BFGS: 501 18:12:47 -344.161633 78.9563 BFGS: 502 18:12:47 -344.162111 76.7673 BFGS: 503 18:12:47 -344.162306 76.3699 BFGS: 504 18:12:47 -344.162417 76.1020 BFGS: 505 18:12:47 -344.162505 75.9753 BFGS: 506 18:12:47 -344.162678 75.7856 BFGS: 507 18:12:47 -344.163069 75.6562 BFGS: 508 18:12:47 -344.164188 75.5455 BFGS: 509 18:12:47 -344.166919 75.7421 BFGS: 510 18:12:47 -344.174698 76.9555 BFGS: 511 18:12:47 -344.194177 80.6656 BFGS: 512 18:12:47 -344.248005 93.8406 BFGS: 513 18:12:47 -344.383080 125.2970 BFGS: 514 18:12:47 -344.591055 578.6314 BFGS: 515 18:12:47 -344.612570 1787.5653 BFGS: 516 18:12:47 -344.315057 404.0600 BFGS: 517 18:12:47 -344.842380 749.7164 BFGS: 518 18:12:47 -345.254434 2103.9321 BFGS: 519 18:12:47 -343.762638 26978.1583 BFGS: 520 18:12:47 -343.520501 10223.0410 BFGS: 521 18:12:47 -344.307710 21277.3523 BFGS: 522 18:12:47 -343.560710 7581.6738 BFGS: 523 18:12:47 -343.948944 8043.0409 BFGS: 524 18:12:47 -344.445891 6511.6909 BFGS: 525 18:12:47 -344.919362 360.8906 BFGS: 526 18:12:47 -344.750472 9781.9766 BFGS: 527 18:12:47 -345.150363 526.5732 BFGS: 528 18:12:47 -345.233935 3746.5549 BFGS: 529 18:12:47 -344.089664 73376.6471 BFGS: 530 18:12:47 -345.194243 5651.5968 BFGS: 531 18:12:47 -345.119688 9102.0989 BFGS: 532 18:12:47 -345.293910 5041.8722 BFGS: 533 18:12:47 -345.015164 41125.9447 BFGS: 534 18:12:47 -345.328416 2893.2072 BFGS: 535 18:12:47 -345.341200 2448.7321 BFGS: 536 18:12:47 -345.358360 419.0764 BFGS: 537 18:12:47 -345.358767 257.2660 BFGS: 538 18:12:47 -345.359693 619.3918 BFGS: 539 18:12:47 -345.359931 421.5191 BFGS: 540 18:12:47 -345.360690 370.5107 BFGS: 541 18:12:47 -345.361587 446.2087 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