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 12:13:50 -85.011314 5.204285 BFGS: 1 12:13:50 -85.816959 5.098622 BFGS: 2 12:13:51 -86.535887 4.971280 BFGS: 3 12:13:51 -87.194921 4.834484 BFGS: 4 12:13:51 -87.811943 4.736346 BFGS: 5 12:13:51 -88.397267 4.640665 BFGS: 6 12:13:51 -88.961272 4.611652 BFGS: 7 12:13:51 -89.509711 4.573493 BFGS: 8 12:13:51 -90.046708 4.526639 BFGS: 9 12:13:51 -90.577187 4.475169 BFGS: 10 12:13:51 -91.105009 4.416425 BFGS: 11 12:13:51 -91.628796 4.349214 BFGS: 12 12:13:51 -92.146540 4.273439 BFGS: 13 12:13:51 -92.657274 4.223257 BFGS: 14 12:13:51 -93.159247 4.212923 BFGS: 15 12:13:51 -93.649639 4.202481 BFGS: 16 12:13:51 -94.127226 4.188862 BFGS: 17 12:13:51 -94.592672 4.173294 BFGS: 18 12:13:51 -95.052482 4.162908 BFGS: 19 12:13:51 -95.512991 4.159204 BFGS: 20 12:13:51 -95.973471 4.145151 BFGS: 21 12:13:51 -96.438331 4.120326 BFGS: 22 12:13:51 -96.904608 4.078879 BFGS: 23 12:13:51 -97.371265 4.022580 BFGS: 24 12:13:51 -97.837691 3.976921 BFGS: 25 12:13:51 -98.301317 3.925114 BFGS: 26 12:13:51 -98.760822 3.865712 BFGS: 27 12:13:51 -99.215151 3.798909 BFGS: 28 12:13:51 -99.666707 3.744574 BFGS: 29 12:13:51 -100.092352 3.660911 BFGS: 30 12:13:51 -100.478059 3.550383 BFGS: 31 12:13:51 -100.884650 3.459811 BFGS: 32 12:13:51 -101.260134 3.360732 BFGS: 33 12:13:51 -101.616474 3.267650 BFGS: 34 12:13:51 -101.956210 3.131850 BFGS: 35 12:13:51 -102.296198 2.984279 BFGS: 36 12:13:51 -102.633479 2.826755 BFGS: 37 12:13:51 -102.968542 2.665517 BFGS: 38 12:13:51 -103.301651 2.500562 BFGS: 39 12:13:51 -103.634110 2.360379 BFGS: 40 12:13:51 -103.958341 2.212988 BFGS: 41 12:13:51 -104.280769 2.130304 BFGS: 42 12:13:51 -104.600522 2.089805 BFGS: 43 12:13:51 -104.918786 2.018574 BFGS: 44 12:13:51 -105.235709 1.937955 BFGS: 45 12:13:51 -105.531543 1.860195 BFGS: 46 12:13:51 -105.815812 1.783845 BFGS: 47 12:13:51 -106.093284 1.902423 BFGS: 48 12:13:51 -106.365608 2.024131 BFGS: 49 12:13:52 -106.633437 2.140572 BFGS: 50 12:13:52 -106.898629 2.249911 BFGS: 51 12:13:52 -107.164710 2.353834 BFGS: 52 12:13:52 -107.434786 2.453674 BFGS: 53 12:13:52 -107.704152 2.549601 BFGS: 54 12:13:52 -107.965849 2.641973 BFGS: 55 12:13:52 -108.213220 2.730996 BFGS: 56 12:13:52 -108.449246 2.816149 BFGS: 57 12:13:52 -108.675272 2.880769 BFGS: 58 12:13:52 -108.885409 2.943050 BFGS: 59 12:13:52 -109.091449 3.000188 BFGS: 60 12:13:52 -109.298979 3.050607 BFGS: 61 12:13:52 -109.510845 3.093508 BFGS: 62 12:13:52 -109.728503 3.128530 BFGS: 63 12:13:52 -109.952139 3.155629 BFGS: 64 12:13:52 -110.180974 3.174617 BFGS: 65 12:13:52 -110.419685 3.194376 BFGS: 66 12:13:52 -110.666800 3.249367 BFGS: 67 12:13:52 -110.910189 3.296651 BFGS: 68 12:13:52 -111.152947 3.335300 BFGS: 69 12:13:52 -111.397335 3.372745 BFGS: 70 12:13:52 -111.655034 3.417000 BFGS: 71 12:13:52 -111.945987 3.451295 BFGS: 72 12:13:52 -112.273070 3.475363 BFGS: 73 12:13:52 -112.644139 3.453322 BFGS: 74 12:13:52 -113.004800 3.088680 BFGS: 75 12:13:52 -113.361724 2.936647 BFGS: 76 12:13:52 -113.722327 2.838269 BFGS: 77 12:13:52 -114.088909 2.768415 BFGS: 78 12:13:52 -114.470643 2.719675 BFGS: 79 12:13:52 -114.872377 2.862733 BFGS: 80 12:13:52 -115.295105 3.053095 BFGS: 81 12:13:52 -115.753865 3.260283 BFGS: 82 12:13:52 -116.269112 3.492383 BFGS: 83 12:13:52 -116.867865 3.756870 BFGS: 84 12:13:52 -117.588542 4.033644 BFGS: 85 12:13:52 -118.491172 4.274725 BFGS: 86 12:13:52 -119.716774 4.485411 BFGS: 87 12:13:52 -121.132224 4.675566 BFGS: 88 12:13:52 -122.558892 4.552913 BFGS: 89 12:13:52 -123.958232 4.311160 BFGS: 90 12:13:52 -125.363509 3.985219 BFGS: 91 12:13:52 -126.746076 3.468432 BFGS: 92 12:13:52 -128.022567 2.805996 BFGS: 93 12:13:52 -129.128203 3.093170 BFGS: 94 12:13:52 -130.112603 4.059651 BFGS: 95 12:13:52 -131.044784 4.772353 BFGS: 96 12:13:52 -131.920650 5.275316 BFGS: 97 12:13:52 -132.758711 5.545862 BFGS: 98 12:13:52 -133.582400 5.486392 BFGS: 99 12:13:52 -134.388268 5.166443 BFGS: 100 12:13:52 -135.143867 4.927925 BFGS: 101 12:13:52 -135.892189 4.690310 BFGS: 102 12:13:52 -136.641652 4.759031 BFGS: 103 12:13:52 -137.397174 4.848266 BFGS: 104 12:13:52 -138.158204 4.998126 BFGS: 105 12:13:52 -138.926779 5.224410 BFGS: 106 12:13:52 -139.712344 5.377588 BFGS: 107 12:13:52 -140.527158 5.462804 BFGS: 108 12:13:52 -141.382244 5.474620 BFGS: 109 12:13:52 -142.242984 5.421712 BFGS: 110 12:13:52 -143.118734 5.393824 BFGS: 111 12:13:52 -144.089790 5.727640 BFGS: 112 12:13:52 -144.810032 6.076782 BFGS: 113 12:13:52 -145.950989 6.240932 BFGS: 114 12:13:52 -147.180099 6.528049 BFGS: 115 12:13:52 -148.500830 6.552914 BFGS: 116 12:13:52 -149.555073 6.212789 BFGS: 117 12:13:52 -150.684731 6.396562 BFGS: 118 12:13:52 -151.915975 6.394280 BFGS: 119 12:13:52 -153.119763 8.418482 BFGS: 120 12:13:52 -154.403449 9.384529 BFGS: 121 12:13:52 -155.829058 8.707808 BFGS: 122 12:13:52 -157.779699 9.069888 BFGS: 123 12:13:52 -159.672483 8.311560 BFGS: 124 12:13:52 -161.945417 7.834852 BFGS: 125 12:13:52 -164.049824 7.491417 BFGS: 126 12:13:52 -165.995802 7.197637 BFGS: 127 12:13:53 -167.746710 7.365321 BFGS: 128 12:13:53 -169.740632 7.850571 BFGS: 129 12:13:53 -171.385503 8.435254 BFGS: 130 12:13:53 -172.989112 8.426019 BFGS: 131 12:13:53 -174.601539 7.999112 BFGS: 132 12:13:53 -176.462935 12.940137 BFGS: 133 12:13:53 -179.373900 11.512534 BFGS: 134 12:13:53 -181.773057 9.655323 BFGS: 135 12:13:53 -183.444948 9.563198 BFGS: 136 12:13:53 -184.505268 19.646423 BFGS: 137 12:13:53 -185.745957 19.378148 BFGS: 138 12:13:53 -187.038112 8.004192 BFGS: 139 12:13:53 -188.123847 8.087300 BFGS: 140 12:13:53 -189.227449 8.501758 BFGS: 141 12:13:53 -190.286780 8.889179 BFGS: 142 12:13:53 -191.239796 9.047323 BFGS: 143 12:13:53 -192.107066 9.041979 BFGS: 144 12:13:53 -192.923490 9.573242 BFGS: 145 12:13:53 -193.719356 10.048422 BFGS: 146 12:13:53 -194.465549 10.407696 BFGS: 147 12:13:53 -195.171712 10.729374 BFGS: 148 12:13:53 -195.845097 11.030721 BFGS: 149 12:13:53 -196.479060 11.348623 BFGS: 150 12:13:53 -197.059946 11.629682 BFGS: 151 12:13:53 -197.608937 11.939087 BFGS: 152 12:13:53 -198.687224 12.116288 BFGS: 153 12:13:53 -199.885820 12.204411 BFGS: 154 12:13:53 -200.980443 12.137574 BFGS: 155 12:13:53 -201.968314 11.944913 BFGS: 156 12:13:53 -202.791920 21.882157 BFGS: 157 12:13:53 -203.716280 15.721372 BFGS: 158 12:13:53 -204.795407 14.004841 BFGS: 159 12:13:53 -205.893978 13.156336 BFGS: 160 12:13:53 -206.994593 12.724753 BFGS: 161 12:13:53 -208.073360 12.575706 BFGS: 162 12:13:53 -209.117789 12.672789 BFGS: 163 12:13:53 -210.122357 12.790449 BFGS: 164 12:13:53 -211.084387 12.811351 BFGS: 165 12:13:53 -212.001624 12.793299 BFGS: 166 12:13:53 -213.333144 13.395483 BFGS: 167 12:13:53 -214.699352 27.128554 BFGS: 168 12:13:53 -215.993463 74.128974 BFGS: 169 12:13:53 -216.741275 190.862314 BFGS: 170 12:13:53 -214.200121 356.048325 BFGS: 171 12:13:53 -215.490334 727.986252 BFGS: 172 12:13:53 -216.923735 586.207955 BFGS: 173 12:13:53 -219.244649 624.442585 BFGS: 174 12:13:53 -216.377011 245.958885 BFGS: 175 12:13:53 -217.844030 591.386937 BFGS: 176 12:13:53 -218.912185 685.262305 BFGS: 177 12:13:53 -220.248325 704.017408 BFGS: 178 12:13:53 -221.862869 617.574690 BFGS: 179 12:13:53 -223.197406 316.186423 BFGS: 180 12:13:53 -224.317384 143.598707 BFGS: 181 12:13:53 -225.344255 162.404008 BFGS: 182 12:13:53 -226.580194 182.240795 BFGS: 183 12:13:53 -227.961446 216.687989 BFGS: 184 12:13:53 -229.530938 232.311151 BFGS: 185 12:13:53 -231.270558 256.890364 BFGS: 186 12:13:53 -233.167893 273.122912 BFGS: 187 12:13:53 -235.212821 289.682206 BFGS: 188 12:13:53 -237.394518 302.014531 BFGS: 189 12:13:53 -239.638553 299.269148 BFGS: 190 12:13:53 -241.685619 290.819283 BFGS: 191 12:13:53 -243.527414 281.335115 BFGS: 192 12:13:53 -245.196301 270.481285 BFGS: 193 12:13:53 -246.696422 263.680682 BFGS: 194 12:13:53 -248.031971 270.667059 BFGS: 195 12:13:53 -249.282460 273.400424 BFGS: 196 12:13:53 -250.465790 273.275791 BFGS: 197 12:13:53 -251.591875 270.697859 BFGS: 198 12:13:53 -252.671916 266.600236 BFGS: 199 12:13:53 -253.706907 261.706395 BFGS: 200 12:13:53 -254.700887 254.074149 BFGS: 201 12:13:53 -255.652415 244.633161 BFGS: 202 12:13:53 -256.555940 239.757274 BFGS: 203 12:13:53 -257.424782 229.225485 BFGS: 204 12:13:53 -258.265335 216.445380 BFGS: 205 12:13:53 -259.098836 192.586059 BFGS: 206 12:13:53 -259.888115 162.083266 BFGS: 207 12:13:53 -260.645495 140.850536 BFGS: 208 12:13:53 -261.383863 96.691269 BFGS: 209 12:13:53 -262.083922 345.880542 BFGS: 210 12:13:53 -262.775675 1331.962074 BFGS: 211 12:13:53 -263.473168 1474.321378 BFGS: 212 12:13:54 -264.206684 1053.913892 BFGS: 213 12:13:54 -264.920723 1244.909229 BFGS: 214 12:13:54 -265.657858 1212.819349 BFGS: 215 12:13:54 -266.590333 2210.919096 BFGS: 216 12:13:54 -266.703681 7368.398931 BFGS: 217 12:13:54 -267.955920 3537.092380 BFGS: 218 12:13:54 -269.096259 2794.845320 BFGS: 219 12:13:54 -270.257642 2346.865537 BFGS: 220 12:13:54 -271.415677 2059.883385 BFGS: 221 12:13:54 -272.538803 1868.068816 BFGS: 222 12:13:54 -273.606149 1738.973312 BFGS: 223 12:13:54 -274.656788 1644.241072 BFGS: 224 12:13:54 -275.709046 1569.974272 BFGS: 225 12:13:54 -276.762565 1509.349479 BFGS: 226 12:13:54 -277.777826 1459.921840 BFGS: 227 12:13:54 -278.750158 1417.691484 BFGS: 228 12:13:54 -279.676984 1380.328168 BFGS: 229 12:13:54 -280.563780 1346.894597 BFGS: 230 12:13:54 -281.416562 1316.770049 BFGS: 231 12:13:54 -282.240806 1289.575671 BFGS: 232 12:13:54 -283.041258 1265.167262 BFGS: 233 12:13:54 -283.827041 1243.458640 BFGS: 234 12:13:54 -284.608001 1223.902022 BFGS: 235 12:13:54 -285.385480 1206.334400 BFGS: 236 12:13:54 -286.160071 1190.333930 BFGS: 237 12:13:54 -286.931338 1175.937994 BFGS: 238 12:13:54 -287.701737 1162.732384 BFGS: 239 12:13:54 -288.469361 1150.399152 BFGS: 240 12:13:54 -289.234706 1138.986070 BFGS: 241 12:13:54 -289.998584 1128.520699 BFGS: 242 12:13:54 -290.761495 1118.986683 BFGS: 243 12:13:54 -291.523996 1110.374687 BFGS: 244 12:13:54 -292.286788 1102.682445 BFGS: 245 12:13:54 -293.055662 1095.679082 BFGS: 246 12:13:54 -293.827247 1088.444183 BFGS: 247 12:13:54 -294.601107 1081.173043 BFGS: 248 12:13:54 -295.379586 1074.187092 BFGS: 249 12:13:54 -296.157651 1066.282995 BFGS: 250 12:13:54 -296.932533 1057.238053 BFGS: 251 12:13:54 -297.680705 1043.283067 BFGS: 252 12:13:54 -298.386900 1021.614597 BFGS: 253 12:13:54 -299.111569 997.477848 BFGS: 254 12:13:54 -299.880250 970.135871 BFGS: 255 12:13:54 -300.689922 931.473295 BFGS: 256 12:13:54 -301.617502 880.158634 BFGS: 257 12:13:54 -302.658295 766.839909 BFGS: 258 12:13:54 -304.026882 753.221635 BFGS: 259 12:13:54 -305.648397 834.192401 BFGS: 260 12:13:54 -307.159317 892.049205 BFGS: 261 12:13:54 -308.600794 945.316906 BFGS: 262 12:13:54 -309.972750 991.452348 BFGS: 263 12:13:54 -311.313881 1035.817276 BFGS: 264 12:13:54 -312.618690 1068.328089 BFGS: 265 12:13:54 -313.899734 1081.396916 BFGS: 266 12:13:54 -315.161786 1056.407940 BFGS: 267 12:13:54 -316.417975 955.237461 BFGS: 268 12:13:54 -317.641986 667.959161 BFGS: 269 12:13:54 -318.956489 153.409817 BFGS: 270 12:13:54 -319.980946 274.906246 BFGS: 271 12:13:54 -320.767506 340.554996 BFGS: 272 12:13:54 -321.673000 851.982245 BFGS: 273 12:13:54 -322.293393 322.276072 BFGS: 274 12:13:54 -323.078269 579.220310 BFGS: 275 12:13:54 -323.781477 492.810474 BFGS: 276 12:13:54 -324.499811 447.654356 BFGS: 277 12:13:54 -325.189176 366.317577 BFGS: 278 12:13:54 -325.842174 303.464231 BFGS: 279 12:13:54 -326.464376 261.033827 BFGS: 280 12:13:54 -327.054495 238.849625 BFGS: 281 12:13:54 -327.565241 235.116359 BFGS: 282 12:13:54 -327.981241 232.913024 BFGS: 283 12:13:54 -328.345408 227.751885 BFGS: 284 12:13:54 -328.698564 224.605503 BFGS: 285 12:13:54 -329.096078 228.492903 BFGS: 286 12:13:54 -329.602366 249.364531 BFGS: 287 12:13:54 -330.270394 281.988809 BFGS: 288 12:13:54 -331.142685 318.851049 BFGS: 289 12:13:54 -332.230554 327.325479 BFGS: 290 12:13:54 -333.381775 201.518893 BFGS: 291 12:13:54 -334.239027 252.090445 BFGS: 292 12:13:54 -334.950356 886.735699 BFGS: 293 12:13:54 -335.401744 1125.093267 BFGS: 294 12:13:54 -335.792035 1021.237586 BFGS: 295 12:13:54 -336.156804 535.261809 BFGS: 296 12:13:54 -336.470046 288.438118 BFGS: 297 12:13:54 -336.906125 792.636632 BFGS: 298 12:13:54 -337.550647 829.176400 BFGS: 299 12:13:54 -338.208119 790.734634 BFGS: 300 12:13:54 -338.808938 749.920855 BFGS: 301 12:13:54 -339.368578 642.009935 BFGS: 302 12:13:54 -339.870441 553.266493 BFGS: 303 12:13:54 -340.285421 364.250652 BFGS: 304 12:13:54 -340.555106 291.108338 BFGS: 305 12:13:54 -340.660538 73.136583 BFGS: 306 12:13:54 -340.703927 572.036581 BFGS: 307 12:13:54 -340.725352 260.617320 BFGS: 308 12:13:54 -340.761380 64.112572 BFGS: 309 12:13:54 -340.783864 93.066521 BFGS: 310 12:13:54 -340.819063 158.402090 BFGS: 311 12:13:55 -340.861507 151.937952 BFGS: 312 12:13:55 -340.898482 131.725246 BFGS: 313 12:13:55 -340.945766 69.774951 BFGS: 314 12:13:55 -340.978225 19.321745 BFGS: 315 12:13:55 -341.004699 64.215337 BFGS: 316 12:13:55 -341.033802 112.247983 BFGS: 317 12:13:55 -341.067893 145.576153 BFGS: 318 12:13:55 -341.148119 202.941477 BFGS: 319 12:13:55 -341.280121 67.879685 BFGS: 320 12:13:55 -341.338920 120.999483 BFGS: 321 12:13:55 -341.297640 502.876867 BFGS: 322 12:13:55 -341.486175 106.893696 BFGS: 323 12:13:55 -341.537307 298.556514 BFGS: 324 12:13:55 -341.653754 551.768941 BFGS: 325 12:13:55 -341.558850 603.654818 BFGS: 326 12:13:55 -341.752696 176.687975 BFGS: 327 12:13:55 -341.772129 271.676525 BFGS: 328 12:13:55 -341.786329 224.289600 BFGS: 329 12:13:55 -341.797376 209.632926 BFGS: 330 12:13:55 -341.815845 342.206118 BFGS: 331 12:13:55 -341.845625 1762.060373 BFGS: 332 12:13:55 -341.686207 809.400209 BFGS: 333 12:13:55 -341.819017 4313.633224 BFGS: 334 12:13:55 -341.857623 9782.808402 BFGS: 335 12:13:55 -341.876454 3893.431260 BFGS: 336 12:13:55 -341.775124 2008.242813 BFGS: 337 12:13:55 -341.859435 2007.080166 BFGS: 338 12:13:55 -341.931962 1825.626068 BFGS: 339 12:13:55 -341.229722 1969.917869 BFGS: 340 12:13:55 -341.452371 21635.527159 BFGS: 341 12:13:55 -341.650687 2023.346770 BFGS: 342 12:13:55 -341.752236 1924.313256 BFGS: 343 12:13:55 -340.790223 11698.070966 BFGS: 344 12:13:55 -332.357921 3626.248799 BFGS: 345 12:13:55 -332.765095 3318.463338 BFGS: 346 12:13:55 -333.309758 2753.139503 BFGS: 347 12:13:55 -334.193474 1979.474293 BFGS: 348 12:13:55 -336.215037 931.918883 BFGS: 349 12:13:55 -337.607910 441.564787 BFGS: 350 12:13:55 -338.089705 432.660003 BFGS: 351 12:13:55 -339.286761 418.760310 BFGS: 352 12:13:55 -339.680957 401.517101 BFGS: 353 12:13:55 -339.855148 400.114918 BFGS: 354 12:13:55 -339.965965 398.830850 BFGS: 355 12:13:55 -340.109511 387.811293 BFGS: 356 12:13:55 -340.256192 364.566718 BFGS: 357 12:13:55 -340.563308 300.625807 BFGS: 358 12:13:55 -340.970581 263.398649 BFGS: 359 12:13:55 -341.504750 449.496524 BFGS: 360 12:13:55 -341.664871 815.932299 BFGS: 361 12:13:55 -341.686249 884.657894 BFGS: 362 12:13:55 -341.694584 905.840895 BFGS: 363 12:13:55 -341.700184 925.458381 BFGS: 364 12:13:55 -341.704353 923.229114 BFGS: 365 12:13:55 -341.710225 915.617715 BFGS: 366 12:13:55 -341.721859 874.947432 BFGS: 367 12:13:55 -341.745926 797.129925 BFGS: 368 12:13:55 -341.259814 9310.768672 BFGS: 369 12:13:55 -341.793648 274.442096 BFGS: 370 12:13:55 -341.803140 305.899341 BFGS: 371 12:13:55 -341.818630 275.970256 BFGS: 372 12:13:55 -341.827926 167.357415 BFGS: 373 12:13:55 -341.840324 123.839080 BFGS: 374 12:13:55 -341.851332 36.177660 BFGS: 375 12:13:55 -341.858896 194.515633 BFGS: 376 12:13:55 -341.841733 3584.286760 BFGS: 377 12:13:55 -341.861817 255.479038 BFGS: 378 12:13:55 -341.862311 559.253583 BFGS: 379 12:13:55 -341.863891 173.486771 BFGS: 380 12:13:55 -341.864500 24.236365 BFGS: 381 12:13:55 -341.865189 236.672236 BFGS: 382 12:13:55 -341.866270 187.451524 BFGS: 383 12:13:55 -341.869814 131.784269 BFGS: 384 12:13:55 -341.874174 119.809073 BFGS: 385 12:13:55 -341.883416 129.774989 BFGS: 386 12:13:55 -341.896369 186.131461 BFGS: 387 12:13:55 -341.924002 427.530189 BFGS: 388 12:13:55 -341.946280 1622.637130 BFGS: 389 12:13:55 -341.966603 1067.275701 BFGS: 390 12:13:55 -342.033889 666.050515 BFGS: 391 12:13:55 -341.554419 7661.506496 BFGS: 392 12:13:55 -341.588382 2365.331228 BFGS: 393 12:13:55 -341.577021 912.593747 BFGS: 394 12:13:55 -341.685262 364.202224 BFGS: 395 12:13:55 -341.203708 4481.814015 BFGS: 396 12:13:55 -341.734851 659.878716 BFGS: 397 12:13:55 -341.765846 795.409975 BFGS: 398 12:13:55 -339.236214 3391.163807 BFGS: 399 12:13:55 -341.673628 785.654860 BFGS: 400 12:13:55 -341.753313 355.743352 BFGS: 401 12:13:55 -341.791126 427.394841 BFGS: 402 12:13:55 -341.865773 1694.432712 BFGS: 403 12:13:55 -341.899299 1750.128800 Minimization stalled after 404 steps. Maximum force component: 2101.2096007349346 eV/Angstrom Maximum stress component: 1.1697949914853696 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 = [[0.00385754 0.25 0.00983922] [0.49614246 0.75 0.50983922] [0.99614246 0.75 0.99016078] [0.50385754 0.25 0.49016078] [0.50385818 0.25 0.4901613 ] [0.99614182 0.75 0.9901613 ] [0.49614182 0.75 0.5098387 ] [0.00385818 0.25 0.0098387 ] [0.00386616 0.25 0.00955987] [0.49613384 0.75 0.50955987] [0.99613384 0.75 0.99044013] [0.50386616 0.25 0.49044013] [0.99727435 0.25 0.63056284] [0.50272565 0.75 0.13056284] [0.00272565 0.75 0.36943716] [0.49727435 0.25 0.86943716] [0.7097077 0.25 0.00559529] [0.7902923 0.75 0.50559529] [0.2902923 0.75 0.99440471] [0.2097077 0.25 0.49440471]] cellpar = Cell([[8.049234279860244, 2.755951615795031e-35, 0.0], [-4.5378090522641615e-35, 1.750424437062377, 0.0], [0.0, 0.0, 6.860605164343502]]) forces = [[ 2.38132467e+02 8.15334149e-34 2.10120960e+03] [-2.38132467e+02 -2.20942778e-29 2.10120960e+03] [-2.38132467e+02 -2.20942778e-29 -2.10120960e+03] [ 2.38132467e+02 2.20942778e-29 -2.10120960e+03] [-2.41735353e+02 -8.27669954e-34 2.07462759e+03] [ 2.41735353e+02 3.86643870e-29 2.07462759e+03] [ 2.41735353e+02 8.27669954e-34 -2.07462759e+03] [-2.41735353e+02 -8.27669954e-34 -2.07462759e+03] [ 1.37016171e+00 4.69125293e-36 -3.16144546e+01] [-1.37016171e+00 2.07125742e-30 -3.16144546e+01] [-1.37016171e+00 1.10467266e-29 3.16144546e+01] [ 1.37016171e+00 -2.76167812e-30 3.16144546e+01] [-3.37491589e+00 1.38082985e-30 -2.84874911e+00] [ 3.37491589e+00 1.38085296e-30 -2.84874911e+00] [ 3.37491589e+00 -1.38082985e-30 2.84874911e+00] [-3.37491589e+00 -1.38085296e-30 2.84874911e+00] [ 8.39415745e-02 2.87404876e-37 1.37174741e+00] [-8.39415745e-02 -6.90420990e-31 1.37174741e+00] [-8.39415745e-02 -2.87404876e-37 -1.37174741e+00] [ 8.39415745e-02 6.90420990e-31 -1.37174741e+00]] stress = [ 4.75717274e-01 5.88246810e-01 1.16979499e+00 0.00000000e+00 0.00000000e+00 -2.23944279e-31] energy per atom = -17.09496493548447 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0