element(s): ['O', 'Ti'] AFLOW prototype label: A3B2_hR10_167_e_c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.1788223', '2.8147625', '0.3506752', '0.55220751'] Parameter values for parameter set 1: ['5.3006375', '2.578478', '0.34228728', '0.56525194'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.69779249 0. 0.25 ] [0. 0. 0.8506752 ]] spacegroup = 167 cell = [[5.1788, 0, 0], [-2.5894, 4.4849723611189, 0], [0, 0, 14.5772]] ========================================= Step Time Energy fmax BFGS: 0 00:32:58 -115.765474 4.998862 BFGS: 1 00:32:58 -116.852796 4.880179 BFGS: 2 00:32:58 -117.711670 4.770988 BFGS: 3 00:32:58 -118.429705 4.642772 BFGS: 4 00:32:58 -119.065248 4.503772 BFGS: 5 00:32:58 -119.646471 4.357912 BFGS: 6 00:32:58 -120.188840 4.207354 BFGS: 7 00:32:58 -120.700711 4.053758 BFGS: 8 00:32:58 -121.194313 3.972368 BFGS: 9 00:32:58 -121.690508 3.909249 BFGS: 10 00:32:58 -122.190717 3.854193 BFGS: 11 00:32:58 -122.671649 3.778092 BFGS: 12 00:32:58 -123.115241 3.674851 BFGS: 13 00:32:58 -123.525803 3.555508 BFGS: 14 00:32:58 -123.926271 3.437640 BFGS: 15 00:32:58 -124.314880 3.319583 BFGS: 16 00:32:58 -124.695696 3.202743 BFGS: 17 00:32:58 -125.065450 3.085169 BFGS: 18 00:32:58 -125.426909 2.967131 BFGS: 19 00:32:58 -125.780072 2.847710 BFGS: 20 00:32:58 -126.126689 2.729406 BFGS: 21 00:32:58 -126.466333 2.611936 BFGS: 22 00:32:58 -126.799739 2.495488 BFGS: 23 00:32:58 -127.127602 2.380252 BFGS: 24 00:32:58 -127.450601 2.266479 BFGS: 25 00:32:58 -127.769370 2.154405 BFGS: 26 00:32:58 -128.084517 2.044222 BFGS: 27 00:32:58 -128.396630 1.936134 BFGS: 28 00:32:58 -128.705184 1.810001 BFGS: 29 00:32:58 -129.020522 1.762144 BFGS: 30 00:32:58 -129.341852 1.737287 BFGS: 31 00:32:58 -129.665321 1.716563 BFGS: 32 00:32:58 -129.989304 1.696569 BFGS: 33 00:32:58 -130.313956 1.686536 BFGS: 34 00:32:58 -130.641555 1.742627 BFGS: 35 00:32:58 -130.955830 1.795275 BFGS: 36 00:32:58 -131.257045 1.844873 BFGS: 37 00:32:58 -131.544247 1.877986 BFGS: 38 00:32:58 -131.820082 1.904371 BFGS: 39 00:32:58 -132.085876 1.929328 BFGS: 40 00:32:58 -132.341830 1.953023 BFGS: 41 00:32:58 -132.589097 1.975634 BFGS: 42 00:32:58 -132.830544 1.996980 BFGS: 43 00:32:58 -133.071117 2.017030 BFGS: 44 00:32:59 -133.312784 2.035740 BFGS: 45 00:32:59 -133.556193 2.053595 BFGS: 46 00:32:59 -133.800791 2.070192 BFGS: 47 00:32:59 -134.047409 2.085077 BFGS: 48 00:32:59 -134.297467 2.098124 BFGS: 49 00:32:59 -134.552298 2.109232 BFGS: 50 00:32:59 -134.813376 2.118370 BFGS: 51 00:32:59 -135.079210 2.116505 BFGS: 52 00:32:59 -135.402726 2.105153 BFGS: 53 00:32:59 -135.778865 2.084479 BFGS: 54 00:32:59 -136.207414 2.052345 BFGS: 55 00:32:59 -136.694258 2.004525 BFGS: 56 00:32:59 -137.248970 1.934386 BFGS: 57 00:32:59 -137.881016 1.831008 BFGS: 58 00:32:59 -138.422052 1.722587 BFGS: 59 00:32:59 -138.872400 1.620725 BFGS: 60 00:32:59 -139.251451 1.610768 BFGS: 61 00:32:59 -139.608813 1.611199 BFGS: 62 00:32:59 -139.943726 1.604598 BFGS: 63 00:32:59 -140.258798 1.591404 BFGS: 64 00:32:59 -140.557267 1.572612 BFGS: 65 00:32:59 -140.842596 1.549336 BFGS: 66 00:32:59 -141.117612 1.522548 BFGS: 67 00:32:59 -141.384552 1.495540 BFGS: 68 00:32:59 -141.645091 1.575588 BFGS: 69 00:32:59 -141.900537 1.641111 BFGS: 70 00:32:59 -142.152641 1.667085 BFGS: 71 00:32:59 -142.397566 1.607809 BFGS: 72 00:32:59 -142.666321 1.551525 BFGS: 73 00:32:59 -142.956907 1.497616 BFGS: 74 00:32:59 -143.267571 1.574112 BFGS: 75 00:32:59 -143.585278 1.712985 BFGS: 76 00:32:59 -143.907607 1.840959 BFGS: 77 00:32:59 -144.232803 1.958844 BFGS: 78 00:32:59 -144.559567 2.067355 BFGS: 79 00:32:59 -144.886953 2.167072 BFGS: 80 00:32:59 -145.214166 2.258627 BFGS: 81 00:32:59 -145.540700 2.344052 BFGS: 82 00:32:59 -145.866871 2.423909 BFGS: 83 00:32:59 -146.192983 2.498422 BFGS: 84 00:32:59 -146.519202 2.567771 BFGS: 85 00:32:59 -146.845583 2.635852 BFGS: 86 00:32:59 -147.171121 2.708518 BFGS: 87 00:32:59 -147.492753 2.777507 BFGS: 88 00:32:59 -147.810658 2.842910 BFGS: 89 00:32:59 -148.124925 2.904837 BFGS: 90 00:32:59 -148.435596 2.963448 BFGS: 91 00:32:59 -148.742661 3.018642 BFGS: 92 00:32:59 -149.045956 3.070398 BFGS: 93 00:32:59 -149.345141 3.118764 BFGS: 94 00:32:59 -149.639855 3.163784 BFGS: 95 00:32:59 -149.929647 3.205709 BFGS: 96 00:32:59 -150.214234 3.245668 BFGS: 97 00:32:59 -150.492304 3.255153 BFGS: 98 00:32:59 -150.758236 3.256274 BFGS: 99 00:32:59 -151.019312 3.256430 BFGS: 100 00:32:59 -151.275967 3.255494 BFGS: 101 00:32:59 -151.528669 3.253303 BFGS: 102 00:32:59 -151.777849 3.249680 BFGS: 103 00:32:59 -152.023878 3.244448 BFGS: 104 00:33:00 -152.267045 3.237442 BFGS: 105 00:33:00 -152.507562 3.228677 BFGS: 106 00:33:00 -152.745517 3.217598 BFGS: 107 00:33:00 -152.981128 3.203964 BFGS: 108 00:33:00 -153.214036 3.167416 BFGS: 109 00:33:00 -153.452992 3.184157 BFGS: 110 00:33:00 -153.680070 3.221505 BFGS: 111 00:33:00 -153.900027 3.257003 BFGS: 112 00:33:00 -154.116288 3.292039 BFGS: 113 00:33:00 -154.330885 3.327415 BFGS: 114 00:33:00 -154.545043 3.363581 BFGS: 115 00:33:00 -154.759373 3.400734 BFGS: 116 00:33:00 -154.974107 3.438913 BFGS: 117 00:33:00 -155.189585 3.478229 BFGS: 118 00:33:00 -155.407230 3.519112 BFGS: 119 00:33:00 -155.627432 3.561587 BFGS: 120 00:33:00 -155.850050 3.605458 BFGS: 121 00:33:00 -156.074804 3.650490 BFGS: 122 00:33:00 -156.301345 3.696408 BFGS: 123 00:33:00 -156.528873 3.742813 BFGS: 124 00:33:00 -156.756903 3.789419 BFGS: 125 00:33:00 -156.985200 3.836033 BFGS: 126 00:33:00 -157.213641 3.882497 BFGS: 127 00:33:00 -157.442155 3.928656 BFGS: 128 00:33:00 -157.670717 3.974877 BFGS: 129 00:33:00 -157.898879 4.020399 BFGS: 130 00:33:00 -158.127032 4.064609 BFGS: 131 00:33:00 -158.355968 4.107566 BFGS: 132 00:33:00 -158.586015 4.149009 BFGS: 133 00:33:00 -158.817403 4.188746 BFGS: 134 00:33:00 -159.050332 4.226660 BFGS: 135 00:33:00 -159.284966 4.262656 BFGS: 136 00:33:00 -159.521430 4.296627 BFGS: 137 00:33:00 -159.759835 4.328424 BFGS: 138 00:33:00 -160.000299 4.357813 BFGS: 139 00:33:00 -160.242384 4.382968 BFGS: 140 00:33:00 -160.487195 4.401303 BFGS: 141 00:33:00 -160.739122 4.412873 BFGS: 142 00:33:00 -160.998829 4.417796 BFGS: 143 00:33:00 -161.266991 4.420481 BFGS: 144 00:33:00 -161.541754 4.420416 BFGS: 145 00:33:00 -161.822088 4.417230 BFGS: 146 00:33:00 -162.107484 4.412017 BFGS: 147 00:33:00 -162.397208 4.401317 BFGS: 148 00:33:00 -162.691325 4.383215 BFGS: 149 00:33:00 -162.990636 4.362151 BFGS: 150 00:33:00 -163.294902 4.334569 BFGS: 151 00:33:00 -163.604579 4.302560 BFGS: 152 00:33:00 -163.920075 4.268612 BFGS: 153 00:33:00 -164.240623 4.230526 BFGS: 154 00:33:00 -164.564560 4.186942 BFGS: 155 00:33:00 -164.896423 4.136126 BFGS: 156 00:33:00 -165.222630 4.086447 BFGS: 157 00:33:00 -165.541744 4.059163 BFGS: 158 00:33:00 -165.855041 4.031088 BFGS: 159 00:33:00 -166.163583 4.002524 BFGS: 160 00:33:00 -166.468172 3.972427 BFGS: 161 00:33:00 -166.769328 3.939725 BFGS: 162 00:33:00 -167.067616 3.906694 BFGS: 163 00:33:00 -167.363243 3.871402 BFGS: 164 00:33:01 -167.656141 3.834363 BFGS: 165 00:33:01 -167.948045 3.845766 BFGS: 166 00:33:01 -168.238966 3.888124 BFGS: 167 00:33:01 -168.526894 3.927043 BFGS: 168 00:33:01 -168.816421 4.020000 BFGS: 169 00:33:01 -169.112254 4.114588 BFGS: 170 00:33:01 -169.413934 4.204521 BFGS: 171 00:33:01 -169.720866 4.289644 BFGS: 172 00:33:01 -170.032466 4.369627 BFGS: 173 00:33:01 -170.347655 4.435895 BFGS: 174 00:33:01 -170.668238 4.537725 BFGS: 175 00:33:01 -171.000890 4.634461 BFGS: 176 00:33:01 -171.344660 4.726237 BFGS: 177 00:33:01 -171.698695 4.813225 BFGS: 178 00:33:01 -172.061378 4.884584 BFGS: 179 00:33:01 -172.428555 4.948634 BFGS: 180 00:33:01 -172.799682 5.009810 BFGS: 181 00:33:01 -173.174926 5.068389 BFGS: 182 00:33:01 -173.555425 5.129116 BFGS: 183 00:33:01 -173.947309 5.189749 BFGS: 184 00:33:01 -174.351917 5.247106 BFGS: 185 00:33:01 -174.768562 5.301145 BFGS: 186 00:33:01 -175.196571 5.351805 BFGS: 187 00:33:01 -175.634866 5.390747 BFGS: 188 00:33:01 -176.082618 5.434660 BFGS: 189 00:33:01 -176.539836 5.474564 BFGS: 190 00:33:01 -177.005671 5.509700 BFGS: 191 00:33:01 -177.479212 5.537585 BFGS: 192 00:33:01 -177.958648 5.549282 BFGS: 193 00:33:01 -178.442640 5.556074 BFGS: 194 00:33:01 -178.930342 5.557344 BFGS: 195 00:33:01 -179.420893 5.552912 BFGS: 196 00:33:01 -179.913439 5.542570 BFGS: 197 00:33:01 -180.407134 5.526168 BFGS: 198 00:33:01 -180.901140 5.503491 BFGS: 199 00:33:01 -181.394586 5.474193 BFGS: 200 00:33:01 -181.886743 5.438002 BFGS: 201 00:33:01 -182.376892 5.394729 BFGS: 202 00:33:01 -182.864292 5.344195 BFGS: 203 00:33:01 -183.348192 5.286188 BFGS: 204 00:33:01 -183.827811 5.220745 BFGS: 205 00:33:01 -184.302360 5.147670 BFGS: 206 00:33:01 -184.771028 5.066747 BFGS: 207 00:33:01 -185.232754 4.998546 BFGS: 208 00:33:01 -185.694843 5.033166 BFGS: 209 00:33:01 -186.164177 5.068352 BFGS: 210 00:33:01 -186.639131 5.088933 BFGS: 211 00:33:01 -187.117194 5.092134 BFGS: 212 00:33:01 -187.598286 5.118294 BFGS: 213 00:33:01 -188.090361 5.195603 BFGS: 214 00:33:02 -188.595652 5.264225 BFGS: 215 00:33:02 -189.113124 5.324168 BFGS: 216 00:33:02 -189.641727 5.375411 BFGS: 217 00:33:02 -190.180367 5.417832 BFGS: 218 00:33:02 -190.727922 5.451478 BFGS: 219 00:33:02 -191.283033 5.474572 BFGS: 220 00:33:02 -191.843813 5.485787 BFGS: 221 00:33:02 -192.408732 5.484720 BFGS: 222 00:33:02 -192.976263 5.471017 BFGS: 223 00:33:02 -193.545836 5.475357 BFGS: 224 00:33:02 -194.118914 5.479180 BFGS: 225 00:33:02 -194.694669 5.490375 BFGS: 226 00:33:02 -195.273219 5.490194 BFGS: 227 00:33:02 -195.852473 5.470798 BFGS: 228 00:33:02 -196.430689 5.431728 BFGS: 229 00:33:02 -197.004831 5.353573 BFGS: 230 00:33:02 -197.570450 5.247145 BFGS: 231 00:33:02 -198.125530 5.124943 BFGS: 232 00:33:02 -198.668348 4.980933 BFGS: 233 00:33:02 -199.194183 4.766777 BFGS: 234 00:33:02 -199.699550 4.538947 BFGS: 235 00:33:02 -200.182925 4.298378 BFGS: 236 00:33:02 -200.643697 4.085615 BFGS: 237 00:33:02 -201.087834 3.922217 BFGS: 238 00:33:02 -201.517159 3.753598 BFGS: 239 00:33:02 -201.930892 3.582270 BFGS: 240 00:33:02 -202.330788 3.435193 BFGS: 241 00:33:02 -202.717189 3.276060 BFGS: 242 00:33:02 -203.088988 3.106053 BFGS: 243 00:33:02 -203.444800 2.902666 BFGS: 244 00:33:02 -203.785865 2.738617 BFGS: 245 00:33:02 -204.125249 2.681338 BFGS: 246 00:33:02 -204.467001 2.889081 BFGS: 247 00:33:02 -204.796548 3.021476 BFGS: 248 00:33:02 -205.111046 3.160587 BFGS: 249 00:33:02 -205.412523 3.306479 BFGS: 250 00:33:03 -205.703429 3.458503 BFGS: 251 00:33:03 -205.984372 3.609840 BFGS: 252 00:33:03 -206.256766 3.766358 BFGS: 253 00:33:03 -206.523333 3.927239 BFGS: 254 00:33:03 -206.786703 4.103429 BFGS: 255 00:33:03 -207.057305 4.389768 BFGS: 256 00:33:03 -207.339504 4.633872 BFGS: 257 00:33:03 -207.648258 4.895049 BFGS: 258 00:33:03 -208.008966 5.192285 BFGS: 259 00:33:03 -208.439425 5.508756 BFGS: 260 00:33:03 -208.953355 5.838753 BFGS: 261 00:33:03 -209.563918 6.178840 BFGS: 262 00:33:03 -210.289178 6.529762 BFGS: 263 00:33:03 -211.160551 6.882235 BFGS: 264 00:33:03 -212.196800 7.221258 BFGS: 265 00:33:03 -213.420362 7.516535 BFGS: 266 00:33:03 -214.819938 7.755263 BFGS: 267 00:33:03 -216.373748 7.979214 BFGS: 268 00:33:03 -218.035599 8.199652 BFGS: 269 00:33:03 -219.808503 8.465311 BFGS: 270 00:33:03 -221.695947 8.508555 BFGS: 271 00:33:03 -223.662048 8.883488 BFGS: 272 00:33:03 -225.708353 9.535372 BFGS: 273 00:33:03 -227.833344 10.074030 BFGS: 274 00:33:03 -230.023155 10.455948 BFGS: 275 00:33:03 -232.264982 10.746101 BFGS: 276 00:33:03 -234.537656 10.909997 BFGS: 277 00:33:03 -236.813401 11.026253 BFGS: 278 00:33:03 -239.085168 11.155016 BFGS: 279 00:33:04 -241.306794 11.061973 BFGS: 280 00:33:04 -243.437598 10.830809 BFGS: 281 00:33:04 -245.474935 10.616645 BFGS: 282 00:33:04 -247.445765 10.481257 BFGS: 283 00:33:04 -249.323871 10.104093 BFGS: 284 00:33:04 -251.078568 9.607662 BFGS: 285 00:33:04 -252.715463 9.290043 BFGS: 286 00:33:04 -254.260621 8.865607 BFGS: 287 00:33:04 -255.697064 8.394818 BFGS: 288 00:33:04 -257.030404 7.902363 BFGS: 289 00:33:04 -258.251270 7.343302 BFGS: 290 00:33:04 -259.372553 7.327525 BFGS: 291 00:33:04 -260.392380 7.312236 BFGS: 292 00:33:04 -261.301394 7.219919 BFGS: 293 00:33:04 -262.088108 7.056923 BFGS: 294 00:33:04 -262.752073 6.841776 BFGS: 295 00:33:04 -263.283690 6.586553 BFGS: 296 00:33:04 -263.692137 6.295017 BFGS: 297 00:33:04 -263.993704 5.973556 BFGS: 298 00:33:04 -264.215849 5.620142 BFGS: 299 00:33:04 -264.368943 5.287372 BFGS: 300 00:33:04 -264.458266 4.998180 BFGS: 301 00:33:05 -264.510339 4.844947 BFGS: 302 00:33:05 -264.574652 4.834054 BFGS: 303 00:33:05 -264.594326 4.821315 BFGS: 304 00:33:05 -264.628200 4.777396 BFGS: 305 00:33:05 -264.632680 4.814100 BFGS: 306 00:33:05 -264.643145 4.869602 BFGS: 307 00:33:05 -264.661930 4.913437 BFGS: 308 00:33:05 -264.712314 4.928073 BFGS: 309 00:33:05 -264.840814 4.789116 BFGS: 310 00:33:05 -265.045627 4.405512 BFGS: 311 00:33:05 -265.265059 3.925548 BFGS: 312 00:33:05 -265.491974 3.584466 BFGS: 313 00:33:05 -265.743872 3.289863 BFGS: 314 00:33:05 -266.023497 2.962453 BFGS: 315 00:33:05 -266.309638 2.876101 BFGS: 316 00:33:05 -266.654734 2.731115 BFGS: 317 00:33:05 -267.020732 2.738966 BFGS: 318 00:33:05 -267.462058 2.438878 BFGS: 319 00:33:05 -267.860722 2.056423 BFGS: 320 00:33:05 -268.224482 1.843192 BFGS: 321 00:33:05 -268.394692 1.262683 BFGS: 322 00:33:05 -268.476225 0.994660 BFGS: 323 00:33:05 -268.426189 0.387667 BFGS: 324 00:33:06 -268.491202 0.233121 BFGS: 325 00:33:06 -268.450592 0.325388 BFGS: 326 00:33:06 -268.504976 0.184981 BFGS: 327 00:33:06 -268.435370 0.371045 BFGS: 328 00:33:06 -268.495952 0.220862 BFGS: 329 00:33:06 -268.449940 0.326808 BFGS: 330 00:33:06 -268.503540 0.190047 BFGS: 331 00:33:06 -268.435416 0.370895 BFGS: 332 00:33:06 -268.496554 0.218882 BFGS: 333 00:33:06 -268.449988 0.326692 BFGS: 334 00:33:06 -268.503333 0.190747 BFGS: 335 00:33:06 -268.435562 0.370547 BFGS: 336 00:33:06 -268.496665 0.218509 BFGS: 337 00:33:06 -268.450052 0.326539 BFGS: 338 00:33:06 -268.503306 0.190847 BFGS: 339 00:33:06 -268.435697 0.370217 BFGS: 340 00:33:06 -268.496702 0.218377 BFGS: 341 00:33:06 -268.450112 0.326397 BFGS: 342 00:33:06 -268.503304 0.190862 BFGS: 343 00:33:06 -268.435825 0.369902 BFGS: 344 00:33:06 -268.496728 0.218282 BFGS: 345 00:33:06 -268.450166 0.326265 BFGS: 346 00:33:06 -268.503306 0.190865 BFGS: 347 00:33:07 -268.435946 0.369599 BFGS: 348 00:33:07 -268.496752 0.218193 BFGS: 349 00:33:07 -268.450216 0.326141 BFGS: 350 00:33:07 -268.503308 0.190866 BFGS: 351 00:33:07 -268.436062 0.369306 BFGS: 352 00:33:07 -268.496776 0.218107 BFGS: 353 00:33:07 -268.450264 0.326023 BFGS: 354 00:33:07 -268.503310 0.190869 BFGS: 355 00:33:07 -268.436174 0.369020 BFGS: 356 00:33:07 -268.496799 0.218022 BFGS: 357 00:33:07 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-268.502523 0.199021 BFGS: 7821 00:38:52 -268.453682 0.321832 BFGS: 7822 00:38:52 -268.502556 0.198884 BFGS: 7823 00:38:52 -268.453630 0.322013 BFGS: 7824 00:38:52 -268.502524 0.199021 BFGS: 7825 00:38:52 -268.453682 0.321833 BFGS: 7826 00:38:52 -268.502557 0.198884 BFGS: 7827 00:38:52 -268.453630 0.322013 BFGS: 7828 00:38:52 -268.502524 0.199022 BFGS: 7829 00:38:52 -268.453682 0.321834 BFGS: 7830 00:38:52 -268.502558 0.198885 BFGS: 7831 00:38:52 -268.453631 0.322014 BFGS: 7832 00:38:52 -268.502525 0.199022 BFGS: 7833 00:38:52 -268.453683 0.321835 BFGS: 7834 00:38:52 -268.502558 0.198886 BFGS: 7835 00:38:52 -268.453631 0.322014 BFGS: 7836 00:38:52 -268.502526 0.199022 BFGS: 7837 00:38:52 -268.453683 0.321836 BFGS: 7838 00:38:52 -268.502559 0.198886 BFGS: 7839 00:38:52 -268.453632 0.322014 BFGS: 7840 00:38:52 -268.502526 0.199022 BFGS: 7841 00:38:52 -268.453683 0.321837 BFGS: 7842 00:38:52 -268.502559 0.198887 BFGS: 7843 00:38:52 -268.453632 0.322015 BFGS: 7844 00:38:53 -268.502527 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-268.453934 0.322271 BFGS: 9938 00:40:20 -268.502927 0.199166 BFGS: 9939 00:40:20 -268.453923 0.322313 BFGS: 9940 00:40:20 -268.502920 0.199199 BFGS: 9941 00:40:20 -268.453935 0.322272 BFGS: 9942 00:40:20 -268.502928 0.199167 BFGS: 9943 00:40:20 -268.453924 0.322314 BFGS: 9944 00:40:20 -268.502921 0.199199 BFGS: 9945 00:40:20 -268.453936 0.322273 BFGS: 9946 00:40:20 -268.502929 0.199167 BFGS: 9947 00:40:20 -268.453924 0.322314 BFGS: 9948 00:40:20 -268.502921 0.199199 BFGS: 9949 00:40:20 -268.453936 0.322274 BFGS: 9950 00:40:20 -268.502930 0.199168 BFGS: 9951 00:40:20 -268.453925 0.322315 BFGS: 9952 00:40:21 -268.502922 0.199200 BFGS: 9953 00:40:21 -268.453937 0.322274 BFGS: 9954 00:40:21 -268.502930 0.199168 BFGS: 9955 00:40:21 -268.453925 0.322316 BFGS: 9956 00:40:21 -268.502923 0.199200 BFGS: 9957 00:40:21 -268.453937 0.322275 BFGS: 9958 00:40:21 -268.502931 0.199169 BFGS: 9959 00:40:21 -268.453926 0.322316 BFGS: 9960 00:40:21 -268.502924 0.199201 BFGS: 9961 00:40:21 -268.453938 0.322276 BFGS: 9962 00:40:21 -268.502932 0.199169 BFGS: 9963 00:40:21 -268.453927 0.322317 BFGS: 9964 00:40:21 -268.502925 0.199201 BFGS: 9965 00:40:21 -268.453939 0.322277 BFGS: 9966 00:40:21 -268.502933 0.199170 BFGS: 9967 00:40:21 -268.453927 0.322318 BFGS: 9968 00:40:21 -268.502926 0.199202 BFGS: 9969 00:40:21 -268.453939 0.322278 BFGS: 9970 00:40:21 -268.502934 0.199170 BFGS: 9971 00:40:21 -268.453928 0.322318 BFGS: 9972 00:40:21 -268.502926 0.199202 BFGS: 9973 00:40:21 -268.453940 0.322278 BFGS: 9974 00:40:21 -268.502934 0.199171 BFGS: 9975 00:40:21 -268.453928 0.322319 BFGS: 9976 00:40:22 -268.502927 0.199202 BFGS: 9977 00:40:22 -268.453940 0.322279 BFGS: 9978 00:40:22 -268.502935 0.199171 BFGS: 9979 00:40:22 -268.453929 0.322320 BFGS: 9980 00:40:22 -268.502928 0.199203 BFGS: 9981 00:40:22 -268.453941 0.322280 BFGS: 9982 00:40:22 -268.502936 0.199172 BFGS: 9983 00:40:22 -268.453930 0.322321 BFGS: 9984 00:40:22 -268.502929 0.199203 BFGS: 9985 00:40:22 -268.453941 0.322281 BFGS: 9986 00:40:22 -268.502937 0.199172 BFGS: 9987 00:40:22 -268.453930 0.322321 BFGS: 9988 00:40:22 -268.502930 0.199204 BFGS: 9989 00:40:22 -268.453942 0.322282 BFGS: 9990 00:40:22 -268.502938 0.199173 BFGS: 9991 00:40:22 -268.453931 0.322322 BFGS: 9992 00:40:22 -268.502931 0.199204 BFGS: 9993 00:40:22 -268.453943 0.322282 BFGS: 9994 00:40:22 -268.502939 0.199173 BFGS: 9995 00:40:22 -268.453932 0.322323 BFGS: 9996 00:40:22 -268.502931 0.199205 BFGS: 9997 00:40:22 -268.453943 0.322283 BFGS: 9998 00:40:22 -268.502939 0.199174 BFGS: 9999 00:40:22 -268.453932 0.322323 BFGS: 10000 00:40:23 -268.502932 0.199205 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3284163960739602 eV/Angstrom Maximum stress component: 0.02787937772370515 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', 'Ti', 'Ti'] basis = [[9.99376842e-01 9.80126080e-29 2.50000000e-01] [1.00000000e+00 9.99376842e-01 2.50000000e-01] [6.23158085e-04 6.23158085e-04 2.50000000e-01] [6.66043509e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.32710175e-01 5.83333333e-01] [6.67289825e-01 3.33956491e-01 5.83333333e-01] [3.32710175e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 6.66043509e-01 9.16666667e-01] [3.33956491e-01 6.67289825e-01 9.16666667e-01] [6.23158085e-04 1.00000000e+00 7.50000000e-01] [1.00000000e+00 6.23158085e-04 7.50000000e-01] [9.99376842e-01 9.99376842e-01 7.50000000e-01] [6.67289825e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.33956491e-01 8.33333333e-02] [6.66043509e-01 3.32710175e-01 8.33333333e-02] [3.33956491e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 6.67289825e-01 4.16666667e-01] [3.32710175e-01 6.66043509e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 9.09848457e-01] [1.00000000e+00 1.00000000e+00 5.90151543e-01] [6.66666667e-01 3.33333333e-01 2.43181790e-01] [6.66666667e-01 3.33333333e-01 9.23484876e-01] [3.33333333e-01 6.66666667e-01 5.76515124e-01] [3.33333333e-01 6.66666667e-01 2.56818210e-01] [1.00000000e+00 1.99371441e-17 9.01515429e-02] [1.00000000e+00 2.95714342e-17 4.09848457e-01] [6.66666667e-01 3.33333333e-01 4.23484876e-01] [6.66666667e-01 3.33333333e-01 7.43181790e-01] [3.33333333e-01 6.66666667e-01 7.56818210e-01] [3.33333333e-01 6.66666667e-01 7.65151238e-02]] cellpar = Cell([[3.14126486379558, 1.5790635725664238e-16, -1.4443153419757657e-15], [-1.57063243189779, 2.720415172062437, -7.43250487530098e-15], [-3.692974190608102e-15, -2.2709686784740633e-14, 10.324859772462931]]) forces = [[ 3.28416396e-01 1.65089661e-17 -1.51001860e-16] [-1.64208198e-01 2.84416942e-01 -7.77061652e-16] [-1.64208198e-01 -2.84416942e-01 9.28063513e-16] [ 3.28416396e-01 1.65089661e-17 -1.51001861e-16] [-1.64208198e-01 2.84416942e-01 -7.77061652e-16] [-1.64208198e-01 -2.84416942e-01 9.28063513e-16] [ 3.28416396e-01 1.65089661e-17 -1.51001860e-16] [-1.64208198e-01 2.84416942e-01 -7.77061652e-16] [-1.64208198e-01 -2.84416942e-01 9.28063513e-16] [-3.28416396e-01 -1.65089666e-17 1.51001860e-16] [ 1.64208198e-01 -2.84416942e-01 7.77061652e-16] [ 1.64208198e-01 2.84416942e-01 -9.28063513e-16] [-3.28416396e-01 -1.65089666e-17 1.51001861e-16] [ 1.64208198e-01 -2.84416942e-01 7.77061652e-16] [ 1.64208198e-01 2.84416942e-01 -9.28063513e-16] [-3.28416396e-01 -1.65089666e-17 1.51001860e-16] [ 1.64208198e-01 -2.84416942e-01 7.77061652e-16] [ 1.64208198e-01 2.84416942e-01 -9.28063513e-16] [ 1.68544064e-17 1.03644995e-16 -4.71217435e-02] [-1.68544064e-17 -1.03644995e-16 4.71217435e-02] [ 1.68544064e-17 1.03644995e-16 -4.71217435e-02] [-1.68544064e-17 -1.03644995e-16 4.71217435e-02] [ 1.68544064e-17 1.03644995e-16 -4.71217435e-02] [-1.68544064e-17 -1.03644995e-16 4.71217435e-02] [-1.68544064e-17 -1.03644995e-16 4.71217435e-02] [ 1.68544064e-17 1.03644995e-16 -4.71217435e-02] [-1.68544064e-17 -1.03644995e-16 4.71217435e-02] [ 1.68544064e-17 1.03644995e-16 -4.71217435e-02] [-1.68544064e-17 -1.03644995e-16 4.71217435e-02] [ 1.68544064e-17 1.03644995e-16 -4.71217435e-02]] stress = [-4.14566099e-03 -4.14566099e-03 2.78793777e-02 9.56981823e-17 -2.54632905e-17 -6.43539010e-18] energy per atom = -8.950097741580255 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0.68474806 0. 0.25 ] [0. 0. 0.84228728]] spacegroup = 167 cell = [[5.3006, 0, 0], [-2.6503, 4.5904542552998, 0], [0, 0, 13.6676]] ========================================= Step Time Energy fmax BFGS: 0 00:40:24 -111.492263 6.267712 BFGS: 1 00:40:24 -112.455799 6.077159 BFGS: 2 00:40:24 -113.334815 5.886438 BFGS: 3 00:40:24 -114.150276 5.695552 BFGS: 4 00:40:24 -114.911863 5.504489 BFGS: 5 00:40:24 -115.625186 5.313301 BFGS: 6 00:40:24 -116.294298 5.122161 BFGS: 7 00:40:24 -116.922739 4.933269 BFGS: 8 00:40:24 -117.514528 4.756231 BFGS: 9 00:40:24 -118.076621 4.595029 BFGS: 10 00:40:24 -118.619817 4.504398 BFGS: 11 00:40:24 -119.164806 4.433929 BFGS: 12 00:40:24 -119.713406 4.366341 BFGS: 13 00:40:24 -120.265029 4.300922 BFGS: 14 00:40:24 -120.819101 4.237151 BFGS: 15 00:40:24 -121.375046 4.174656 BFGS: 16 00:40:24 -121.932284 4.113168 BFGS: 17 00:40:24 -122.490237 4.052607 BFGS: 18 00:40:24 -123.048388 3.993061 BFGS: 19 00:40:24 -123.606253 3.935523 BFGS: 20 00:40:24 -124.164564 3.885683 BFGS: 21 00:40:24 -124.723238 3.832550 BFGS: 22 00:40:24 -125.280686 3.776307 BFGS: 23 00:40:24 -125.835458 3.717201 BFGS: 24 00:40:24 -126.386224 3.655424 BFGS: 25 00:40:24 -126.931815 3.588780 BFGS: 26 00:40:24 -127.472224 3.514179 BFGS: 27 00:40:24 -128.007794 3.438894 BFGS: 28 00:40:24 -128.537827 3.363575 BFGS: 29 00:40:24 -129.061775 3.288523 BFGS: 30 00:40:24 -129.579062 3.213588 BFGS: 31 00:40:24 -130.090122 3.162859 BFGS: 32 00:40:24 -130.602259 3.143003 BFGS: 33 00:40:24 -131.121055 3.131872 BFGS: 34 00:40:24 -131.646822 3.098909 BFGS: 35 00:40:24 -132.173647 3.062456 BFGS: 36 00:40:24 -132.700993 3.026762 BFGS: 37 00:40:24 -133.228467 2.990825 BFGS: 38 00:40:24 -133.755712 2.953991 BFGS: 39 00:40:24 -134.282192 2.914835 BFGS: 40 00:40:24 -134.807139 2.872984 BFGS: 41 00:40:24 -135.329778 2.828636 BFGS: 42 00:40:24 -135.849270 2.780545 BFGS: 43 00:40:24 -136.364597 2.728546 BFGS: 44 00:40:24 -136.873199 2.655864 BFGS: 45 00:40:24 -137.364598 2.564777 BFGS: 46 00:40:24 -137.838673 2.470120 BFGS: 47 00:40:24 -138.297642 2.370466 BFGS: 48 00:40:25 -138.742909 2.266707 BFGS: 49 00:40:25 -139.175550 2.159486 BFGS: 50 00:40:25 -139.596397 2.048930 BFGS: 51 00:40:25 -140.006123 1.935412 BFGS: 52 00:40:25 -140.405351 1.858707 BFGS: 53 00:40:25 -140.794544 1.961569 BFGS: 54 00:40:25 -141.174038 2.063300 BFGS: 55 00:40:25 -141.543997 2.162313 BFGS: 56 00:40:25 -141.904430 2.257394 BFGS: 57 00:40:25 -142.255279 2.347794 BFGS: 58 00:40:25 -142.596596 2.433277 BFGS: 59 00:40:25 -142.928474 2.513243 BFGS: 60 00:40:25 -143.250965 2.587096 BFGS: 61 00:40:25 -143.572323 2.674929 BFGS: 62 00:40:25 -143.910994 2.749430 BFGS: 63 00:40:25 -144.260403 2.797089 BFGS: 64 00:40:25 -144.622588 2.824624 BFGS: 65 00:40:25 -144.998259 2.836222 BFGS: 66 00:40:25 -145.387339 2.834379 BFGS: 67 00:40:25 -145.789346 2.821310 BFGS: 68 00:40:25 -146.204076 2.801484 BFGS: 69 00:40:25 -146.631736 2.776389 BFGS: 70 00:40:25 -147.072516 2.746773 BFGS: 71 00:40:25 -147.518049 2.713745 BFGS: 72 00:40:25 -147.966847 2.677559 BFGS: 73 00:40:25 -148.421337 2.641141 BFGS: 74 00:40:25 -148.886867 2.605016 BFGS: 75 00:40:25 -149.361864 2.568113 BFGS: 76 00:40:25 -149.845213 2.529713 BFGS: 77 00:40:25 -150.335895 2.527477 BFGS: 78 00:40:25 -150.831151 2.620997 BFGS: 79 00:40:25 -151.316431 2.703114 BFGS: 80 00:40:25 -151.790061 2.792100 BFGS: 81 00:40:25 -152.254240 2.893447 BFGS: 82 00:40:25 -152.727039 3.091207 BFGS: 83 00:40:25 -153.212980 3.275767 BFGS: 84 00:40:25 -153.711544 3.447881 BFGS: 85 00:40:25 -154.221978 3.608360 BFGS: 86 00:40:25 -154.743501 3.757992 BFGS: 87 00:40:25 -155.275364 3.897269 BFGS: 88 00:40:25 -155.816893 4.026833 BFGS: 89 00:40:25 -156.367522 4.147297 BFGS: 90 00:40:25 -156.924567 4.238236 BFGS: 91 00:40:25 -157.485518 4.324816 BFGS: 92 00:40:25 -158.051550 4.410727 BFGS: 93 00:40:25 -158.623568 4.496142 BFGS: 94 00:40:25 -159.202189 4.580386 BFGS: 95 00:40:25 -159.787531 4.661462 BFGS: 96 00:40:25 -160.378567 4.737162 BFGS: 97 00:40:25 -160.973730 4.806303 BFGS: 98 00:40:25 -161.569839 4.861423 BFGS: 99 00:40:25 -162.164850 4.911315 BFGS: 100 00:40:25 -162.756638 4.956450 BFGS: 101 00:40:25 -163.343455 4.996594 BFGS: 102 00:40:25 -163.925487 5.060207 BFGS: 103 00:40:25 -164.503121 5.120014 BFGS: 104 00:40:25 -165.075924 5.170025 BFGS: 105 00:40:25 -165.642656 5.196994 BFGS: 106 00:40:25 -166.211526 5.343020 BFGS: 107 00:40:25 -166.795378 5.494701 BFGS: 108 00:40:25 -167.394277 5.630464 BFGS: 109 00:40:26 -168.008062 5.751860 BFGS: 110 00:40:26 -168.635991 5.857440 BFGS: 111 00:40:26 -169.277284 5.949886 BFGS: 112 00:40:26 -169.931190 6.029233 BFGS: 113 00:40:26 -170.597048 6.095672 BFGS: 114 00:40:26 -171.274246 6.148874 BFGS: 115 00:40:26 -171.961975 6.188291 BFGS: 116 00:40:26 -172.659272 6.213568 BFGS: 117 00:40:26 -173.364877 6.222095 BFGS: 118 00:40:26 -174.076661 6.210620 BFGS: 119 00:40:26 -174.792416 6.178590 BFGS: 120 00:40:26 -175.508358 6.124743 BFGS: 121 00:40:26 -176.220804 6.048693 BFGS: 122 00:40:26 -176.928605 6.007747 BFGS: 123 00:40:26 -177.639230 5.979861 BFGS: 124 00:40:26 -178.348172 5.930863 BFGS: 125 00:40:26 -179.048513 5.857984 BFGS: 126 00:40:26 -179.735227 5.771784 BFGS: 127 00:40:26 -180.404719 5.666469 BFGS: 128 00:40:26 -181.054382 5.546042 BFGS: 129 00:40:26 -181.682305 5.412341 BFGS: 130 00:40:26 -182.286308 5.266414 BFGS: 131 00:40:26 -182.864018 5.109802 BFGS: 132 00:40:26 -183.413711 4.946149 BFGS: 133 00:40:26 -183.934133 4.777009 BFGS: 134 00:40:26 -184.433701 4.719696 BFGS: 135 00:40:26 -184.938554 4.713195 BFGS: 136 00:40:26 -185.447995 4.696421 BFGS: 137 00:40:26 -185.960657 4.673407 BFGS: 138 00:40:26 -186.473390 4.644485 BFGS: 139 00:40:26 -186.984791 4.611124 BFGS: 140 00:40:26 -187.493013 4.572588 BFGS: 141 00:40:26 -187.996913 4.529158 BFGS: 142 00:40:26 -188.495601 4.481468 BFGS: 143 00:40:26 -188.988027 4.429750 BFGS: 144 00:40:26 -189.473137 4.374113 BFGS: 145 00:40:26 -189.947298 4.314617 BFGS: 146 00:40:26 -190.401075 4.236199 BFGS: 147 00:40:26 -190.838933 4.149339 BFGS: 148 00:40:26 -191.262135 4.058272 BFGS: 149 00:40:26 -191.670214 3.955887 BFGS: 150 00:40:26 -192.057996 3.797767 BFGS: 151 00:40:26 -192.422202 3.619026 BFGS: 152 00:40:26 -192.754704 3.418176 BFGS: 153 00:40:26 -193.054758 3.231203 BFGS: 154 00:40:26 -193.325263 3.065222 BFGS: 155 00:40:26 -193.570962 2.914108 BFGS: 156 00:40:26 -193.917129 2.991896 BFGS: 157 00:40:26 -194.305278 3.051559 BFGS: 158 00:40:26 -194.716413 3.091640 BFGS: 159 00:40:26 -195.145797 3.108001 BFGS: 160 00:40:26 -195.588288 3.099727 BFGS: 161 00:40:26 -196.038344 3.066190 BFGS: 162 00:40:26 -196.489993 3.006022 BFGS: 163 00:40:26 -196.937248 2.927252 BFGS: 164 00:40:26 -197.375608 2.822969 BFGS: 165 00:40:27 -197.796341 2.677777 BFGS: 166 00:40:27 -198.190286 2.494266 BFGS: 167 00:40:27 -198.549381 2.277402 BFGS: 168 00:40:27 -198.866476 2.030225 BFGS: 169 00:40:27 -199.135273 1.757550 BFGS: 170 00:40:27 -199.350269 1.464677 BFGS: 171 00:40:27 -199.506171 1.379798 BFGS: 172 00:40:27 -199.600232 1.329197 BFGS: 173 00:40:27 -199.631658 1.261253 BFGS: 174 00:40:27 -199.643416 1.211672 BFGS: 175 00:40:27 -199.670210 1.158036 BFGS: 176 00:40:27 -199.694012 1.124590 BFGS: 177 00:40:27 -199.715168 1.088544 BFGS: 178 00:40:27 -199.734286 1.048948 BFGS: 179 00:40:27 -199.757957 1.004544 BFGS: 180 00:40:27 -199.814871 0.953137 BFGS: 181 00:40:27 -199.904517 0.897821 BFGS: 182 00:40:27 -200.023347 0.843335 BFGS: 183 00:40:27 -200.176480 1.009943 BFGS: 184 00:40:27 -200.376334 1.252400 BFGS: 185 00:40:27 -200.618108 1.446006 BFGS: 186 00:40:27 -200.885607 1.569265 BFGS: 187 00:40:27 -201.172409 1.671144 BFGS: 188 00:40:27 -201.475740 1.806897 BFGS: 189 00:40:27 -201.802865 2.013186 BFGS: 190 00:40:27 -202.155341 2.278938 BFGS: 191 00:40:27 -202.552029 2.606753 BFGS: 192 00:40:27 -202.990848 2.894376 BFGS: 193 00:40:27 -203.459751 3.135340 BFGS: 194 00:40:27 -203.944751 3.286538 BFGS: 195 00:40:27 -204.431542 3.377173 BFGS: 196 00:40:27 -204.912569 3.415601 BFGS: 197 00:40:27 -205.381844 3.409277 BFGS: 198 00:40:27 -205.834493 3.322851 BFGS: 199 00:40:27 -206.249537 3.056549 BFGS: 200 00:40:27 -206.605646 2.742607 BFGS: 201 00:40:27 -206.901399 2.416958 BFGS: 202 00:40:27 -207.138068 2.082273 BFGS: 203 00:40:27 -207.318072 1.741303 BFGS: 204 00:40:27 -207.445178 1.401955 BFGS: 205 00:40:27 -207.525093 1.422984 BFGS: 206 00:40:27 -207.564984 1.539609 BFGS: 207 00:40:27 -207.585791 1.546723 BFGS: 208 00:40:27 -207.641262 1.532398 BFGS: 209 00:40:27 -207.699463 1.504167 BFGS: 210 00:40:27 -207.759531 1.468359 BFGS: 211 00:40:27 -207.820882 1.428118 BFGS: 212 00:40:27 -207.882564 1.386762 BFGS: 213 00:40:27 -207.944404 1.344671 BFGS: 214 00:40:28 -208.006263 1.302366 BFGS: 215 00:40:28 -208.068044 1.260324 BFGS: 216 00:40:28 -208.129695 1.218956 BFGS: 217 00:40:28 -208.191200 1.178671 BFGS: 218 00:40:28 -208.252579 1.139827 BFGS: 219 00:40:28 -208.313871 1.102703 BFGS: 220 00:40:28 -208.375134 1.067539 BFGS: 221 00:40:28 -208.436438 1.051195 BFGS: 222 00:40:28 -208.497862 1.104947 BFGS: 223 00:40:28 -208.559485 1.158502 BFGS: 224 00:40:28 -208.621387 1.211737 BFGS: 225 00:40:28 -208.683639 1.264535 BFGS: 226 00:40:28 -208.746303 1.316854 BFGS: 227 00:40:28 -208.809336 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-293.025161 1.025302 BFGS: 9957 00:44:54 -293.171218 0.633659 BFGS: 9958 00:44:54 -293.025161 1.025302 BFGS: 9959 00:44:54 -293.171218 0.633659 BFGS: 9960 00:44:54 -293.025161 1.025302 BFGS: 9961 00:44:54 -293.171218 0.633659 BFGS: 9962 00:44:54 -293.025161 1.025302 BFGS: 9963 00:44:54 -293.171218 0.633659 BFGS: 9964 00:44:54 -293.025161 1.025302 BFGS: 9965 00:44:54 -293.171218 0.633659 BFGS: 9966 00:44:54 -293.025161 1.025302 BFGS: 9967 00:44:54 -293.171218 0.633659 BFGS: 9968 00:44:54 -293.025161 1.025302 BFGS: 9969 00:44:55 -293.171218 0.633659 BFGS: 9970 00:44:55 -293.025161 1.025302 BFGS: 9971 00:44:55 -293.171218 0.633659 BFGS: 9972 00:44:55 -293.025161 1.025302 BFGS: 9973 00:44:55 -293.171218 0.633659 BFGS: 9974 00:44:55 -293.025161 1.025302 BFGS: 9975 00:44:55 -293.171218 0.633659 BFGS: 9976 00:44:55 -293.025161 1.025302 BFGS: 9977 00:44:55 -293.171218 0.633659 BFGS: 9978 00:44:55 -293.025161 1.025302 BFGS: 9979 00:44:55 -293.171218 0.633659 BFGS: 9980 00:44:55 -293.025161 1.025302 BFGS: 9981 00:44:55 -293.171218 0.633659 BFGS: 9982 00:44:55 -293.025161 1.025302 BFGS: 9983 00:44:55 -293.171218 0.633659 BFGS: 9984 00:44:55 -293.025161 1.025302 BFGS: 9985 00:44:55 -293.171218 0.633659 BFGS: 9986 00:44:55 -293.025161 1.025302 BFGS: 9987 00:44:55 -293.171218 0.633659 BFGS: 9988 00:44:55 -293.025161 1.025302 BFGS: 9989 00:44:55 -293.171218 0.633659 BFGS: 9990 00:44:55 -293.025161 1.025302 BFGS: 9991 00:44:55 -293.171218 0.633659 BFGS: 9992 00:44:55 -293.025161 1.025302 BFGS: 9993 00:44:55 -293.171218 0.633659 BFGS: 9994 00:44:55 -293.025161 1.025302 BFGS: 9995 00:44:55 -293.171218 0.633659 BFGS: 9996 00:44:55 -293.025161 1.025302 BFGS: 9997 00:44:55 -293.171218 0.633659 BFGS: 9998 00:44:55 -293.025161 1.025302 BFGS: 9999 00:44:55 -293.171218 0.633659 BFGS: 10000 00:44:55 -293.025161 1.025302 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7393368845549186 eV/Angstrom Maximum stress component: 0.004406299503606697 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', 'Ti', 'Ti'] basis = [[9.97584285e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 9.97584285e-01 2.50000000e-01] [2.41571534e-03 2.41571534e-03 2.50000000e-01] [6.64250951e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.30917618e-01 5.83333333e-01] [6.69082382e-01 3.35749049e-01 5.83333333e-01] [3.30917618e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 6.64250951e-01 9.16666667e-01] [3.35749049e-01 6.69082382e-01 9.16666667e-01] [2.41571534e-03 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.41571534e-03 7.50000000e-01] [9.97584285e-01 9.97584285e-01 7.50000000e-01] [6.69082382e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.35749049e-01 8.33333333e-02] [6.64250951e-01 3.30917618e-01 8.33333333e-02] [3.35749049e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 6.69082382e-01 4.16666667e-01] [3.30917618e-01 6.64250951e-01 4.16666667e-01] [1.00000000e+00 1.00000000e+00 8.75740058e-01] [1.00000000e+00 1.00000000e+00 6.24259942e-01] [6.66666667e-01 3.33333333e-01 2.09073391e-01] [6.66666667e-01 3.33333333e-01 9.57593275e-01] [3.33333333e-01 6.66666667e-01 5.42406725e-01] [3.33333333e-01 6.66666667e-01 2.90926609e-01] [1.00000000e+00 8.92804567e-18 1.24259942e-01] [1.00000000e+00 6.36283701e-17 3.75740058e-01] [6.66666667e-01 3.33333333e-01 4.57593275e-01] [6.66666667e-01 3.33333333e-01 7.09073391e-01] [3.33333333e-01 6.66666667e-01 7.90926609e-01] [3.33333333e-01 6.66666667e-01 4.24067247e-02]] cellpar = Cell([[3.1245913770530196, 3.864529780251242e-16, -1.85624900917913e-15], [-1.5622956885265098, 2.705975508973722, -2.4635534476877652e-15], [-4.040695228418799e-15, -4.229954895490284e-15, 15.339562126296695]]) forces = [[ 1.73933688e+00 2.15123143e-16 -1.03330067e-15] [-8.69668442e-01 1.50630993e+00 -1.37136312e-15] [-8.69668442e-01 -1.50630993e+00 2.40466379e-15] [ 1.73933688e+00 2.15123143e-16 -1.03330067e-15] [-8.69668442e-01 1.50630993e+00 -1.37136312e-15] [-8.69668442e-01 -1.50630993e+00 2.40466379e-15] [ 1.73933688e+00 2.15123143e-16 -1.03330067e-15] [-8.69668442e-01 1.50630993e+00 -1.37136312e-15] [-8.69668442e-01 -1.50630993e+00 2.40466379e-15] [-1.73933688e+00 -2.15123143e-16 1.03330067e-15] [ 8.69668442e-01 -1.50630993e+00 1.37136312e-15] [ 8.69668442e-01 1.50630993e+00 -2.40466379e-15] [-1.73933688e+00 -2.15123143e-16 1.03330067e-15] [ 8.69668442e-01 -1.50630993e+00 1.37136312e-15] [ 8.69668442e-01 1.50630993e+00 -2.40466379e-15] [-1.73933688e+00 -2.15123143e-16 1.03330067e-15] [ 8.69668442e-01 -1.50630993e+00 1.37136312e-15] [ 8.69668442e-01 1.50630993e+00 -2.40466379e-15] [-2.21833764e-18 -2.32224100e-18 8.42140426e-03] [ 2.21833764e-18 2.32224100e-18 -8.42140426e-03] [-2.21833764e-18 -2.32224100e-18 8.42140426e-03] [ 2.21833764e-18 2.32224100e-18 -8.42140426e-03] [-2.21833764e-18 -2.32224100e-18 8.42140426e-03] [ 2.21833764e-18 2.32224100e-18 -8.42140426e-03] [ 2.21833764e-18 2.32224100e-18 -8.42140426e-03] [-2.21833764e-18 -2.32224100e-18 8.42140426e-03] [ 2.21833764e-18 2.32224100e-18 -8.42140426e-03] [-2.21833764e-18 -2.32224100e-18 8.42140426e-03] [ 2.21833764e-18 2.32224100e-18 -8.42140426e-03] [-2.21833764e-18 -2.32224100e-18 8.42140426e-03]] stress = [-4.40629950e-03 -4.40629950e-03 -1.57379875e-03 -7.03099570e-18 4.56119942e-18 1.91511621e-19] energy per atom = -9.767505354079038 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1