element(s): ['O', 'Ti'] AFLOW prototype label: AB6_hP7_162_a_k Parameter names: ['a', 'c/a', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2275', '0.9271736', '0.66829887', '0.73971907'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.66829887 0. 0.73971907]] spacegroup = 162 cell = [[5.2275, 0, 0], [-2.61375, 4.5271477982832, 0], [0, 0, 4.8468]] ========================================= Step Time Energy fmax BFGS: 0 09:27:48 -219.630132 23.2058 BFGS: 1 09:27:48 -218.554734 21.7855 BFGS: 2 09:27:48 -217.447916 21.7216 BFGS: 3 09:27:48 -216.244279 21.3827 BFGS: 4 09:27:48 -215.008878 19.7713 BFGS: 5 09:27:48 -213.843466 20.0866 BFGS: 6 09:27:48 -212.605143 18.5587 BFGS: 7 09:27:48 -211.440969 17.9847 BFGS: 8 09:27:48 -210.258680 17.4327 BFGS: 9 09:27:48 -209.069138 16.9004 BFGS: 10 09:27:48 -207.878213 16.3863 BFGS: 11 09:27:48 -206.689397 15.4226 BFGS: 12 09:27:48 -205.530228 14.9561 BFGS: 13 09:27:48 -204.366819 14.5269 BFGS: 14 09:27:48 -203.203256 14.0888 BFGS: 15 09:27:48 -202.043724 14.3805 BFGS: 16 09:27:48 -200.869202 13.9533 BFGS: 17 09:27:48 -199.707418 12.8506 BFGS: 18 09:27:48 -198.587056 12.4696 BFGS: 19 09:27:48 -197.465790 12.0989 BFGS: 20 09:27:48 -196.347533 11.7392 BFGS: 21 09:27:48 -195.234660 11.3903 BFGS: 22 09:27:48 -194.128296 11.0522 BFGS: 23 09:27:48 -193.029463 10.3732 BFGS: 24 09:27:48 -191.950707 10.0651 BFGS: 25 09:27:48 -190.876127 9.7657 BFGS: 26 09:27:48 -189.807862 9.4901 BFGS: 27 09:27:48 -188.746457 9.2071 BFGS: 28 09:27:48 -187.693121 8.9328 BFGS: 29 09:27:48 -186.648280 8.6670 BFGS: 30 09:27:48 -185.612142 8.4094 BFGS: 31 09:27:48 -184.584898 8.1597 BFGS: 32 09:27:48 -183.566629 7.9177 BFGS: 33 09:27:48 -182.557342 7.6832 BFGS: 34 09:27:48 -181.557123 7.4557 BFGS: 35 09:27:48 -180.565927 7.2352 BFGS: 36 09:27:48 -179.583754 7.0213 BFGS: 37 09:27:48 -178.610585 6.8140 BFGS: 38 09:27:48 -177.646346 6.6128 BFGS: 39 09:27:48 -176.691025 6.4177 BFGS: 40 09:27:48 -175.744577 6.2284 BFGS: 41 09:27:48 -174.806723 6.0448 BFGS: 42 09:27:48 -173.877722 5.8666 BFGS: 43 09:27:48 -172.957493 5.6936 BFGS: 44 09:27:48 -172.045881 5.5257 BFGS: 45 09:27:48 -171.142786 5.0734 BFGS: 46 09:27:48 -170.252419 4.9206 BFGS: 47 09:27:48 -169.369410 4.7719 BFGS: 48 09:27:48 -168.493833 4.6274 BFGS: 49 09:27:48 -167.625903 4.4870 BFGS: 50 09:27:48 -166.765739 4.3506 BFGS: 51 09:27:48 -165.913379 4.2186 BFGS: 52 09:27:48 -165.068832 4.0904 BFGS: 53 09:27:48 -164.232098 3.9659 BFGS: 54 09:27:48 -163.403101 3.8448 BFGS: 55 09:27:48 -162.581834 3.7273 BFGS: 56 09:27:48 -161.768046 3.6130 BFGS: 57 09:27:48 -160.962019 3.5020 BFGS: 58 09:27:48 -160.163425 3.3938 BFGS: 59 09:27:48 -159.372371 3.2889 BFGS: 60 09:27:48 -158.588562 2.8457 BFGS: 61 09:27:48 -157.815219 2.7519 BFGS: 62 09:27:48 -157.048382 2.6608 BFGS: 63 09:27:48 -156.288107 2.5722 BFGS: 64 09:27:48 -155.534505 2.4860 BFGS: 65 09:27:48 -154.787533 2.4022 BFGS: 66 09:27:48 -154.047188 2.3208 BFGS: 67 09:27:48 -153.313588 2.2415 BFGS: 68 09:27:48 -152.586624 2.1645 BFGS: 69 09:27:48 -151.866226 2.0895 BFGS: 70 09:27:48 -151.152304 2.0165 BFGS: 71 09:27:48 -150.444907 1.9455 BFGS: 72 09:27:48 -149.743860 1.8763 BFGS: 73 09:27:48 -149.049116 1.8091 BFGS: 74 09:27:48 -148.360669 1.7437 BFGS: 75 09:27:48 -147.678366 1.6800 BFGS: 76 09:27:48 -147.002180 1.6180 BFGS: 77 09:27:48 -146.332034 1.5575 BFGS: 78 09:27:48 -145.667845 1.5045 BFGS: 79 09:27:48 -145.009509 1.4469 BFGS: 80 09:27:48 -144.357007 1.3908 BFGS: 81 09:27:48 -143.710263 1.3362 BFGS: 82 09:27:48 -143.069205 1.2831 BFGS: 83 09:27:48 -142.433763 1.2314 BFGS: 84 09:27:48 -141.803867 1.1810 BFGS: 85 09:27:48 -141.179436 1.1319 BFGS: 86 09:27:48 -140.560398 1.0842 BFGS: 87 09:27:48 -139.946515 1.0377 BFGS: 88 09:27:48 -139.337996 0.9924 BFGS: 89 09:27:48 -138.734793 0.9483 BFGS: 90 09:27:48 -138.136763 0.9053 BFGS: 91 09:27:48 -137.543794 0.8634 BFGS: 92 09:27:48 -136.955842 0.8227 BFGS: 93 09:27:48 -136.372854 0.7829 BFGS: 94 09:27:48 -135.794755 0.7442 BFGS: 95 09:27:48 -135.221494 0.7065 BFGS: 96 09:27:49 -134.653017 0.6697 BFGS: 97 09:27:49 -134.089049 0.6340 BFGS: 98 09:27:49 -133.529963 0.5991 BFGS: 99 09:27:49 -132.975469 0.5651 BFGS: 100 09:27:49 -132.425546 0.5319 BFGS: 101 09:27:49 -131.880092 0.4997 BFGS: 102 09:27:49 -131.339145 0.4681 BFGS: 103 09:27:49 -130.802633 0.4373 BFGS: 104 09:27:49 -130.270314 0.4075 BFGS: 105 09:27:49 -129.742258 0.3783 BFGS: 106 09:27:49 -129.218448 0.3499 BFGS: 107 09:27:49 -128.698810 0.3223 BFGS: 108 09:27:49 -128.183296 0.2953 BFGS: 109 09:27:49 -127.671855 0.2690 BFGS: 110 09:27:49 -127.164449 0.2434 BFGS: 111 09:27:49 -126.661015 0.2184 BFGS: 112 09:27:49 -126.161503 0.1940 BFGS: 113 09:27:49 -125.665872 0.1703 BFGS: 114 09:27:49 -125.174142 0.1471 BFGS: 115 09:27:49 -124.686077 0.1245 BFGS: 116 09:27:49 -124.201746 0.1025 BFGS: 117 09:27:49 -123.721083 0.0810 BFGS: 118 09:27:49 -123.244024 0.0601 BFGS: 119 09:27:49 -122.770494 0.0397 BFGS: 120 09:27:49 -122.300393 0.0198 BFGS: 121 09:27:49 -121.869914 0.0915 BFGS: 122 09:27:49 -122.227113 0.0167 BFGS: 123 09:27:49 -122.175029 0.0145 BFGS: 124 09:27:49 -121.862208 0.0917 BFGS: 125 09:27:49 -122.135134 0.0811 BFGS: 126 09:27:49 -122.607117 0.0328 BFGS: 127 09:27:49 -122.473289 0.0271 BFGS: 128 09:27:49 -122.000754 0.0862 BFGS: 129 09:27:49 -122.363130 0.0224 BFGS: 130 09:27:49 -122.290962 0.0193 BFGS: 131 09:27:49 -121.864724 0.0914 BFGS: 132 09:27:49 -122.219806 0.0163 BFGS: 133 09:27:49 -122.168985 0.0142 BFGS: 134 09:27:49 -121.861769 0.0914 BFGS: 135 09:27:49 -122.130510 0.0125 BFGS: 136 09:27:49 -122.100539 0.0823 BFGS: 137 09:27:49 -122.126776 0.0813 BFGS: 138 09:27:49 -122.602848 0.0326 BFGS: 139 09:27:49 -122.468784 0.0269 BFGS: 140 09:27:49 -121.994514 0.0863 BFGS: 141 09:27:49 -122.359074 0.0222 BFGS: 142 09:27:49 -122.287092 0.0191 BFGS: 143 09:27:49 -121.864473 0.0911 BFGS: 144 09:27:49 -122.217059 0.0161 BFGS: 145 09:27:49 -122.166912 0.0140 BFGS: 146 09:27:49 -121.861564 0.0911 BFGS: 147 09:27:49 -122.128818 0.0810 BFGS: 148 09:27:49 -122.601945 0.0326 BFGS: 149 09:27:49 -122.468685 0.0269 BFGS: 150 09:27:49 -121.997330 0.0859 BFGS: 151 09:27:49 -122.359522 0.0222 BFGS: 152 09:27:49 -122.287854 0.0191 BFGS: 153 09:27:49 -121.864378 0.0908 BFGS: 154 09:27:49 -122.217556 0.0161 BFGS: 155 09:27:49 -122.167248 0.0139 BFGS: 156 09:27:49 -121.861502 0.0908 BFGS: 157 09:27:49 -122.129057 0.0809 BFGS: 158 09:27:49 -122.599445 0.0326 BFGS: 159 09:27:49 -122.467229 0.0268 BFGS: 160 09:27:49 -121.998580 0.0857 BFGS: 161 09:27:49 -122.358818 0.0221 BFGS: 162 09:27:49 -122.287567 0.0190 BFGS: 163 09:27:49 -121.864373 0.0905 BFGS: 164 09:27:49 -122.217342 0.0160 BFGS: 165 09:27:49 -122.167080 0.0139 BFGS: 166 09:27:49 -121.861526 0.0906 BFGS: 167 09:27:49 -122.128928 0.0807 BFGS: 168 09:27:49 -122.596774 0.0325 BFGS: 169 09:27:49 -122.465585 0.0268 BFGS: 170 09:27:49 -121.999447 0.0854 BFGS: 171 09:27:49 -122.357926 0.0221 BFGS: 172 09:27:49 -122.287088 0.0190 BFGS: 173 09:27:49 -121.864463 0.0903 BFGS: 174 09:27:49 -122.217016 0.0159 BFGS: 175 09:27:49 -122.166848 0.0138 BFGS: 176 09:27:49 -121.861615 0.0903 BFGS: 177 09:27:49 -122.128762 0.0806 BFGS: 178 09:27:49 -122.594253 0.0324 BFGS: 179 09:27:49 -122.464023 0.0267 BFGS: 180 09:27:49 -122.000208 0.0852 BFGS: 181 09:27:49 -122.357069 0.0220 BFGS: 182 09:27:49 -122.286619 0.0189 BFGS: 183 09:27:49 -121.864600 0.0901 BFGS: 184 09:27:49 -122.216709 0.0159 BFGS: 185 09:27:49 -122.166641 0.0137 BFGS: 186 09:27:49 -121.861776 0.0902 BFGS: 187 09:27:49 -122.128628 0.0805 BFGS: 188 09:27:49 -122.591944 0.0323 BFGS: 189 09:27:49 -122.462595 0.0266 BFGS: 190 09:27:49 -122.000926 0.0850 BFGS: 191 09:27:49 -122.356290 0.0219 BFGS: 192 09:27:49 -122.286202 0.0189 BFGS: 193 09:27:49 -121.864815 0.0902 BFGS: 194 09:27:49 -122.216453 0.0158 BFGS: 195 09:27:49 -122.166487 0.0136 BFGS: 196 09:27:49 -121.862049 0.0004 BFGS: 197 09:27:49 -121.859212 0.0905 BFGS: 198 09:27:49 -121.861977 0.0904 BFGS: 199 09:27:49 -122.321512 0.0204 BFGS: 200 09:27:49 -122.240303 0.0168 BFGS: 201 09:27:49 -121.863704 0.0904 BFGS: 202 09:27:49 -122.183753 0.0143 BFGS: 203 09:27:49 -122.141903 0.0798 BFGS: 204 09:27:49 -122.177650 0.0141 BFGS: 205 09:27:49 -122.172526 0.0138 BFGS: 206 09:27:49 -121.862375 0.0908 BFGS: 207 09:27:49 -122.133179 0.0800 BFGS: 208 09:27:49 -122.585317 0.0324 BFGS: 209 09:27:49 -122.459353 0.0267 BFGS: 210 09:27:49 -122.008890 0.0846 BFGS: 211 09:27:49 -122.355533 0.0220 BFGS: 212 09:27:49 -122.286911 0.0189 BFGS: 213 09:27:49 -121.866181 0.0908 BFGS: 214 09:27:49 -122.217066 0.0158 BFGS: 215 09:27:49 -122.167032 0.0787 BFGS: 216 09:27:49 -122.209034 0.0154 BFGS: 217 09:27:49 -122.202423 0.0151 BFGS: 218 09:27:49 -121.864724 0.0912 BFGS: 219 09:27:49 -122.155997 0.0790 BFGS: 220 09:27:49 -122.600583 0.0334 BFGS: 221 09:27:49 -122.473455 0.0275 BFGS: 222 09:27:49 -122.030561 0.0840 BFGS: 223 09:27:49 -122.368505 0.0227 BFGS: 224 09:27:49 -122.299531 0.0195 BFGS: 225 09:27:49 -121.868214 0.0911 BFGS: 226 09:27:49 -122.226065 0.0161 BFGS: 227 09:27:49 -122.173953 0.0137 BFGS: 228 09:27:49 -121.865354 0.0913 BFGS: 229 09:27:49 -122.134676 0.0796 BFGS: 230 09:27:49 -122.577581 0.0323 BFGS: 231 09:27:49 -122.454783 0.0266 BFGS: 232 09:27:49 -122.013500 0.0849 BFGS: 233 09:27:49 -122.353357 0.0219 BFGS: 234 09:27:49 -122.286138 0.0188 BFGS: 235 09:27:49 -121.868618 0.0017 BFGS: 236 09:27:49 -121.862984 0.0015 BFGS: 237 09:27:49 -121.862317 0.0014 BFGS: 238 09:27:49 -121.857242 0.0917 BFGS: 239 09:27:49 -121.862226 0.0914 BFGS: 240 09:27:49 -122.286215 0.0197 BFGS: 241 09:27:49 -122.215204 0.0161 BFGS: 242 09:27:49 -121.878119 0.0036 BFGS: 243 09:27:49 -121.871471 0.0030 BFGS: 244 09:27:49 -121.855216 0.0912 BFGS: 245 09:27:49 -121.873358 0.0958 BFGS: 246 09:27:49 -122.030839 0.0148 BFGS: 247 09:27:49 -122.017613 0.0853 BFGS: 248 09:27:49 -122.053521 0.0942 BFGS: 249 09:27:49 -122.084933 0.0907 BFGS: 250 09:27:49 -122.406545 0.0230 BFGS: 251 09:27:49 -122.338557 0.0205 BFGS: 252 09:27:49 -121.881510 0.0916 BFGS: 253 09:27:49 -122.255511 0.0166 BFGS: 254 09:27:49 -122.197628 0.0141 BFGS: 255 09:27:49 -121.863327 0.0009 BFGS: 256 09:27:49 -121.859801 0.0907 BFGS: 257 09:27:49 -121.863254 0.0907 BFGS: 258 09:27:49 -122.285966 0.0200 BFGS: 259 09:27:49 -122.215908 0.0149 BFGS: 260 09:27:49 -121.901108 0.0900 BFGS: 261 09:27:49 -122.170447 0.0785 BFGS: 262 09:27:49 -122.624829 0.0327 BFGS: 263 09:27:49 -122.491638 0.0264 BFGS: 264 09:27:49 -122.031279 0.0836 BFGS: 265 09:27:49 -122.380717 0.0218 BFGS: 266 09:27:49 -122.308758 0.0188 BFGS: 267 09:27:49 -121.875272 0.0902 BFGS: 268 09:27:49 -122.234118 0.0156 BFGS: 269 09:27:49 -122.181183 0.0782 BFGS: 270 09:27:49 -122.225319 0.0152 BFGS: 271 09:27:49 -122.218134 0.0149 BFGS: 272 09:27:49 -121.872294 0.0903 BFGS: 273 09:27:49 -122.168913 0.0786 BFGS: 274 09:27:49 -122.637641 0.0327 BFGS: 275 09:27:49 -122.499384 0.0268 BFGS: 276 09:27:49 -122.032687 0.0840 BFGS: 277 09:27:49 -122.386120 0.0220 BFGS: 278 09:27:49 -122.312644 0.0189 BFGS: 279 09:27:49 -121.868613 0.0904 BFGS: 280 09:27:50 -122.235684 0.0157 BFGS: 281 09:27:50 -122.181404 0.0134 BFGS: 282 09:27:50 -121.865101 0.0014 BFGS: 283 09:27:50 -121.859819 0.0908 BFGS: 284 09:27:50 -121.865017 0.0906 BFGS: 285 09:27:50 -122.332462 0.0198 BFGS: 286 09:27:50 -122.248246 0.0162 BFGS: 287 09:27:50 -121.879497 0.0108 BFGS: 288 09:27:50 -121.864876 0.0906 BFGS: 289 09:27:50 -121.880217 0.0898 BFGS: 290 09:27:50 -122.004654 0.0850 BFGS: 291 09:27:50 -122.446786 0.1065 BFGS: 292 09:27:50 -122.330986 0.0448 BFGS: 293 09:27:50 -122.126615 0.0802 BFGS: 294 09:27:50 -122.284745 0.0177 BFGS: 295 09:27:50 -122.255680 0.0165 BFGS: 296 09:27:50 -122.054990 0.0830 BFGS: 297 09:27:50 -122.222938 0.0151 BFGS: 298 09:27:50 -122.197870 0.0141 BFGS: 299 09:27:50 -121.874383 0.0902 BFGS: 300 09:27:50 -122.154174 0.0792 BFGS: 301 09:27:50 -122.622219 0.0320 BFGS: 302 09:27:50 -122.487007 0.0263 BFGS: 303 09:27:50 -122.019793 0.0845 BFGS: 304 09:27:50 -122.375881 0.0216 BFGS: 305 09:27:50 -122.303341 0.0185 BFGS: 306 09:27:50 -121.866570 0.0905 BFGS: 307 09:27:50 -122.228969 0.0154 BFGS: 308 09:27:50 -122.176141 0.0784 BFGS: 309 09:27:50 -122.220302 0.0150 BFGS: 310 09:27:50 -122.213202 0.0147 BFGS: 311 09:27:50 -121.863994 0.0907 BFGS: 312 09:27:50 -122.164223 0.0788 BFGS: 313 09:27:50 -122.637650 0.0327 BFGS: 314 09:27:50 -122.498517 0.0268 BFGS: 315 09:27:50 -122.025887 0.0843 BFGS: 316 09:27:50 -122.384297 0.0219 BFGS: 317 09:27:50 -122.310146 0.0188 BFGS: 318 09:27:50 -121.866156 0.0906 BFGS: 319 09:27:50 -122.233579 0.0156 BFGS: 320 09:27:50 -122.179443 0.0782 BFGS: 321 09:27:50 -122.224594 0.0152 BFGS: 322 09:27:50 -122.217253 0.0149 BFGS: 323 09:27:50 -121.863326 0.0907 BFGS: 324 09:27:50 -122.167123 0.0787 BFGS: 325 09:27:50 -122.638985 0.0327 BFGS: 326 09:27:50 -122.500026 0.0268 BFGS: 327 09:27:50 -122.029254 0.0841 BFGS: 328 09:27:50 -122.385910 0.0220 BFGS: 329 09:27:50 -122.311840 0.0189 BFGS: 330 09:27:50 -121.866038 0.0906 BFGS: 331 09:27:50 -122.234717 0.0156 BFGS: 332 09:27:50 -122.180252 0.0782 BFGS: 333 09:27:50 -122.225651 0.0153 BFGS: 334 09:27:50 -122.218248 0.0149 BFGS: 335 09:27:50 -121.863220 0.0003 BFGS: 336 09:27:50 -121.859809 0.0908 BFGS: 337 09:27:50 -121.863146 0.0907 BFGS: 338 09:27:50 -122.333564 0.0198 BFGS: 339 09:27:50 -122.249017 0.0162 BFGS: 340 09:27:50 -121.864533 0.0906 BFGS: 341 09:27:50 -122.190451 0.0138 BFGS: 342 09:27:50 -122.147303 0.0795 BFGS: 343 09:27:50 -122.184032 0.0780 BFGS: 344 09:27:50 -122.656844 0.0335 BFGS: 345 09:27:50 -122.514495 0.0274 BFGS: 346 09:27:50 -122.042718 0.0836 BFGS: 347 09:27:50 -122.397610 0.0225 BFGS: 348 09:27:50 -122.322224 0.0193 BFGS: 349 09:27:50 -121.866221 0.0003 BFGS: 350 09:27:50 -121.859850 0.0908 BFGS: 351 09:27:50 -121.866135 0.0906 BFGS: 352 09:27:50 -122.336160 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0.0215 BFGS: 9681 09:28:55 -122.301119 0.0184 BFGS: 9682 09:28:55 -121.865857 0.0003 BFGS: 9683 09:28:55 -121.859839 0.0908 BFGS: 9684 09:28:55 -121.865772 0.0906 BFGS: 9685 09:28:55 -122.335517 0.0199 BFGS: 9686 09:28:55 -122.250726 0.0163 BFGS: 9687 09:28:55 -121.864473 0.0906 BFGS: 9688 09:28:55 -122.191672 0.0138 BFGS: 9689 09:28:55 -122.148213 0.0795 BFGS: 9690 09:28:55 -122.185231 0.0136 BFGS: 9691 09:28:55 -122.179790 0.0782 BFGS: 9692 09:28:55 -122.184386 0.0780 BFGS: 9693 09:28:55 -122.657089 0.0335 BFGS: 9694 09:28:55 -122.514725 0.0275 BFGS: 9695 09:28:55 -122.043031 0.0836 BFGS: 9696 09:28:55 -122.397817 0.0225 BFGS: 9697 09:28:55 -122.322420 0.0193 BFGS: 9698 09:28:55 -121.866113 0.0906 BFGS: 9699 09:28:55 -122.241937 0.0159 BFGS: 9700 09:28:55 -122.185548 0.0136 BFGS: 9701 09:28:55 -121.862890 0.0907 BFGS: 9702 09:28:55 -122.143411 0.0797 BFGS: 9703 09:28:55 -122.615488 0.0317 BFGS: 9704 09:28:55 -122.480633 0.0260 BFGS: 9705 09:28:55 -122.009591 0.0849 BFGS: 9706 09:28:55 -122.369900 0.0213 BFGS: 9707 09:28:55 -122.297438 0.0183 BFGS: 9708 09:28:55 -121.865764 0.0002 BFGS: 9709 09:28:55 -121.859838 0.0908 BFGS: 9710 09:28:55 -121.865680 0.0906 BFGS: 9711 09:28:55 -122.335397 0.0199 BFGS: 9712 09:28:55 -122.250633 0.0163 BFGS: 9713 09:28:55 -121.864470 0.0906 BFGS: 9714 09:28:55 -122.191604 0.0138 BFGS: 9715 09:28:55 -122.148162 0.0795 BFGS: 9716 09:28:55 -122.185167 0.0136 BFGS: 9717 09:28:55 -122.179730 0.0782 BFGS: 9718 09:28:55 -122.184323 0.0780 BFGS: 9719 09:28:55 -122.657074 0.0335 BFGS: 9720 09:28:55 -122.514701 0.0275 BFGS: 9721 09:28:55 -122.042997 0.0836 BFGS: 9722 09:28:55 -122.397794 0.0225 BFGS: 9723 09:28:55 -122.322399 0.0193 BFGS: 9724 09:28:55 -121.866139 0.0906 BFGS: 9725 09:28:55 -122.241927 0.0159 BFGS: 9726 09:28:55 -122.185544 0.0136 BFGS: 9727 09:28:55 -121.862895 0.0907 BFGS: 9728 09:28:55 -122.143409 0.0797 BFGS: 9729 09:28:55 -122.615477 0.0317 BFGS: 9730 09:28:55 -122.480627 0.0260 BFGS: 9731 09:28:55 -122.009592 0.0849 BFGS: 9732 09:28:55 -122.369896 0.0213 BFGS: 9733 09:28:55 -122.297435 0.0183 BFGS: 9734 09:28:55 -121.865672 0.0906 BFGS: 9735 09:28:55 -122.224755 0.0152 BFGS: 9736 09:28:55 -122.172929 0.0785 BFGS: 9737 09:28:55 -122.216346 0.0149 BFGS: 9738 09:28:55 -122.209437 0.0146 BFGS: 9739 09:28:55 -121.862727 0.0001 BFGS: 9740 09:28:55 -121.859798 0.0908 BFGS: 9741 09:28:55 -121.862655 0.0907 BFGS: 9742 09:28:55 -122.332492 0.0197 BFGS: 9743 09:28:55 -122.248225 0.0162 BFGS: 9744 09:28:55 -121.864408 0.0906 BFGS: 9745 09:28:55 -122.189863 0.0138 BFGS: 9746 09:28:55 -122.146844 0.0795 BFGS: 9747 09:28:55 -122.183476 0.0781 BFGS: 9748 09:28:55 -122.656050 0.0335 BFGS: 9749 09:28:55 -122.513903 0.0274 BFGS: 9750 09:28:55 -122.042279 0.0076 BFGS: 9751 09:28:55 -121.863192 0.0001 BFGS: 9752 09:28:55 -121.859858 0.0000 BFGS: 9753 09:28:55 -121.859767 0.0908 BFGS: 9754 09:28:55 -121.859790 0.0908 BFGS: 9755 09:28:55 -121.870043 0.0916 BFGS: 9756 09:28:55 -121.995552 0.0335 BFGS: 9757 09:28:55 -121.964901 0.0930 BFGS: 9758 09:28:55 -121.994782 0.0857 BFGS: 9759 09:28:55 -122.120122 0.0906 BFGS: 9760 09:28:55 -122.320322 0.0903 BFGS: 9761 09:28:55 -122.603204 0.0845 BFGS: 9762 09:28:56 -122.990262 0.0894 BFGS: 9763 09:28:56 -122.833163 0.0677 BFGS: 9764 09:28:56 -122.647097 0.0464 BFGS: 9765 09:28:56 -122.429032 0.0255 BFGS: 9766 09:28:56 -122.167479 0.0168 BFGS: 9767 09:28:56 -121.986349 0.0930 BFGS: 9768 09:28:56 -122.145335 0.0145 BFGS: 9769 09:28:56 -122.128259 0.0822 BFGS: 9770 09:28:56 -122.142704 0.0801 BFGS: 9771 09:28:56 -122.323613 0.0797 BFGS: 9772 09:28:56 -122.562564 0.0514 BFGS: 9773 09:28:56 -122.476373 0.0377 BFGS: 9774 09:28:56 -122.317049 0.0202 BFGS: 9775 09:28:56 -122.175596 0.0184 BFGS: 9776 09:28:56 -122.078567 0.0189 BFGS: 9777 09:28:56 -121.892726 0.0950 BFGS: 9778 09:28:56 -122.059251 0.0852 BFGS: 9779 09:28:56 -122.438627 0.0241 BFGS: 9780 09:28:56 -122.352478 0.0208 BFGS: 9781 09:28:56 -121.901594 0.0889 BFGS: 9782 09:28:56 -122.267548 0.0171 BFGS: 9783 09:28:56 -122.208708 0.0146 BFGS: 9784 09:28:56 -121.863512 0.0907 BFGS: 9785 09:28:56 -122.160828 0.0789 BFGS: 9786 09:28:56 -122.634598 0.0326 BFGS: 9787 09:28:56 -122.495935 0.0267 BFGS: 9788 09:28:56 -122.021908 0.0845 BFGS: 9789 09:28:56 -122.381903 0.0218 BFGS: 9790 09:28:56 -122.307806 0.0187 BFGS: 9791 09:28:56 -121.865942 0.0906 BFGS: 9792 09:28:56 -122.231944 0.0155 BFGS: 9793 09:28:56 -122.178292 0.0133 BFGS: 9794 09:28:56 -121.864837 0.0906 BFGS: 9795 09:28:56 -122.138145 0.0799 BFGS: 9796 09:28:56 -122.610317 0.0315 BFGS: 9797 09:28:56 -122.476358 0.0258 BFGS: 9798 09:28:56 -122.005271 0.0851 BFGS: 9799 09:28:56 -122.366372 0.0212 BFGS: 9800 09:28:56 -122.294271 0.0181 BFGS: 9801 09:28:56 -121.865617 0.0906 BFGS: 9802 09:28:56 -122.222557 0.0151 BFGS: 9803 09:28:56 -122.171309 0.0785 BFGS: 9804 09:28:56 -122.214289 0.0148 BFGS: 9805 09:28:56 -122.207489 0.0145 BFGS: 9806 09:28:56 -121.862693 0.0907 BFGS: 9807 09:28:56 -122.159824 0.0790 BFGS: 9808 09:28:56 -122.631835 0.0324 BFGS: 9809 09:28:56 -122.494102 0.0266 BFGS: 9810 09:28:56 -122.023133 0.0844 BFGS: 9811 09:28:56 -122.380999 0.0218 BFGS: 9812 09:28:56 -122.307403 0.0187 BFGS: 9813 09:28:56 -121.865922 0.0906 BFGS: 9814 09:28:56 -122.231660 0.0155 BFGS: 9815 09:28:56 -122.178010 0.0783 BFGS: 9816 09:28:56 -122.222799 0.0151 BFGS: 9817 09:28:56 -122.215550 0.0148 BFGS: 9818 09:28:56 -121.863055 0.0907 BFGS: 9819 09:28:56 -122.165834 0.0788 BFGS: 9820 09:28:56 -122.638107 0.0327 BFGS: 9821 09:28:56 -122.499204 0.0268 BFGS: 9822 09:28:56 -122.028048 0.0070 BFGS: 9823 09:28:56 -121.862776 0.0907 BFGS: 9824 09:28:56 -122.016156 0.0847 BFGS: 9825 09:28:56 -122.487260 0.0263 BFGS: 9826 09:28:56 -122.375343 0.0216 BFGS: 9827 09:28:56 -121.905215 0.0890 BFGS: 9828 09:28:56 -122.283437 0.0177 BFGS: 9829 09:28:56 -122.220613 0.0150 BFGS: 9830 09:28:56 -121.863606 0.0906 BFGS: 9831 09:28:56 -122.169632 0.0786 BFGS: 9832 09:28:56 -122.641876 0.0329 BFGS: 9833 09:28:56 -122.502314 0.0269 BFGS: 9834 09:28:56 -122.031111 0.0841 BFGS: 9835 09:28:56 -122.387707 0.0221 BFGS: 9836 09:28:56 -122.313397 0.0189 BFGS: 9837 09:28:56 -121.866033 0.0906 BFGS: 9838 09:28:56 -122.235781 0.0157 BFGS: 9839 09:28:56 -122.181025 0.0782 BFGS: 9840 09:28:56 -122.226641 0.0153 BFGS: 9841 09:28:56 -122.219184 0.0150 BFGS: 9842 09:28:56 -121.863333 0.0907 BFGS: 9843 09:28:56 -122.168546 0.0787 BFGS: 9844 09:28:56 -122.640803 0.0328 BFGS: 9845 09:28:56 -122.501427 0.0269 BFGS: 9846 09:28:56 -122.030212 0.0841 BFGS: 9847 09:28:56 -122.386976 0.0220 BFGS: 9848 09:28:56 -122.312738 0.0189 BFGS: 9849 09:28:56 -121.866036 0.0906 BFGS: 9850 09:28:56 -122.235331 0.0157 BFGS: 9851 09:28:56 -122.180698 0.0782 BFGS: 9852 09:28:56 -122.226223 0.0153 BFGS: 9853 09:28:56 -122.218788 0.0150 BFGS: 9854 09:28:56 -121.863107 0.0907 BFGS: 9855 09:28:56 -122.168199 0.0787 BFGS: 9856 09:28:56 -122.640616 0.0328 BFGS: 9857 09:28:56 -122.501223 0.0269 BFGS: 9858 09:28:56 -122.029909 0.0841 BFGS: 9859 09:28:56 -122.386788 0.0220 BFGS: 9860 09:28:56 -122.312557 0.0189 BFGS: 9861 09:28:56 -121.866014 0.0906 BFGS: 9862 09:28:56 -122.235204 0.0157 BFGS: 9863 09:28:56 -122.180602 0.0782 BFGS: 9864 09:28:56 -122.226103 0.0153 BFGS: 9865 09:28:56 -122.218676 0.0150 BFGS: 9866 09:28:56 -121.863287 0.0907 BFGS: 9867 09:28:56 -122.168167 0.0787 BFGS: 9868 09:28:56 -122.640443 0.0328 BFGS: 9869 09:28:56 -122.501125 0.0269 BFGS: 9870 09:28:56 -122.029958 0.0071 BFGS: 9871 09:28:56 -121.862824 0.0907 BFGS: 9872 09:28:56 -122.017804 0.0846 BFGS: 9873 09:28:56 -122.488920 0.0264 BFGS: 9874 09:28:56 -122.376706 0.0216 BFGS: 9875 09:28:56 -121.906576 0.0890 BFGS: 9876 09:28:56 -122.284559 0.0177 BFGS: 9877 09:28:56 -122.221603 0.0151 BFGS: 9878 09:28:56 -121.863605 0.0907 BFGS: 9879 09:28:56 -122.170358 0.0786 BFGS: 9880 09:28:56 -122.642614 0.0329 BFGS: 9881 09:28:56 -122.502919 0.0269 BFGS: 9882 09:28:56 -122.031710 0.0841 BFGS: 9883 09:28:56 -122.388204 0.0221 BFGS: 9884 09:28:56 -122.313843 0.0190 BFGS: 9885 09:28:56 -121.866052 0.0906 BFGS: 9886 09:28:56 -122.236089 0.0157 BFGS: 9887 09:28:56 -122.181251 0.0782 BFGS: 9888 09:28:56 -122.226928 0.0153 BFGS: 9889 09:28:56 -122.219455 0.0150 BFGS: 9890 09:28:56 -121.863271 0.0907 BFGS: 9891 09:28:56 -122.168738 0.0786 BFGS: 9892 09:28:56 -122.641040 0.0328 BFGS: 9893 09:28:56 -122.501611 0.0269 BFGS: 9894 09:28:56 -122.030345 0.0841 BFGS: 9895 09:28:56 -122.387117 0.0220 BFGS: 9896 09:28:56 -122.312858 0.0189 BFGS: 9897 09:28:56 -121.866003 0.0906 BFGS: 9898 09:28:56 -122.235408 0.0157 BFGS: 9899 09:28:56 -122.180750 0.0782 BFGS: 9900 09:28:56 -122.226293 0.0153 BFGS: 9901 09:28:56 -122.218854 0.0150 BFGS: 9902 09:28:56 -121.863340 0.0907 BFGS: 9903 09:28:56 -122.168305 0.0787 BFGS: 9904 09:28:56 -122.640563 0.0328 BFGS: 9905 09:28:56 -122.501230 0.0269 BFGS: 9906 09:28:56 -122.030014 0.0841 BFGS: 9907 09:28:56 -122.386813 0.0220 BFGS: 9908 09:28:56 -122.312592 0.0189 BFGS: 9909 09:28:56 -121.866023 0.0906 BFGS: 9910 09:28:56 -122.235229 0.0157 BFGS: 9911 09:28:56 -122.180623 0.0782 BFGS: 9912 09:28:56 -122.226127 0.0153 BFGS: 9913 09:28:56 -122.218698 0.0150 BFGS: 9914 09:28:56 -121.863398 0.0907 BFGS: 9915 09:28:56 -122.168197 0.0787 BFGS: 9916 09:28:56 -122.640468 0.0328 BFGS: 9917 09:28:56 -122.501148 0.0269 BFGS: 9918 09:28:56 -122.029917 0.0841 BFGS: 9919 09:28:56 -122.386743 0.0220 BFGS: 9920 09:28:56 -122.312526 0.0189 BFGS: 9921 09:28:56 -121.866012 0.0906 BFGS: 9922 09:28:56 -122.235184 0.0157 BFGS: 9923 09:28:56 -122.180587 0.0782 BFGS: 9924 09:28:56 -122.226084 0.0153 BFGS: 9925 09:28:56 -122.218658 0.0150 BFGS: 9926 09:28:56 -121.863319 0.0907 BFGS: 9927 09:28:56 -122.168158 0.0787 BFGS: 9928 09:28:56 -122.640441 0.0328 BFGS: 9929 09:28:56 -122.501123 0.0269 BFGS: 9930 09:28:56 -122.029885 0.0841 BFGS: 9931 09:28:56 -122.386721 0.0220 BFGS: 9932 09:28:56 -122.312506 0.0189 BFGS: 9933 09:28:56 -121.866089 0.0003 BFGS: 9934 09:28:56 -121.859845 0.0908 BFGS: 9935 09:28:56 -121.866003 0.0906 BFGS: 9936 09:28:56 -122.335916 0.0199 BFGS: 9937 09:28:56 -122.251030 0.0163 BFGS: 9938 09:28:56 -121.864493 0.0906 BFGS: 9939 09:28:56 -122.191891 0.0138 BFGS: 9940 09:28:56 -122.148381 0.0795 BFGS: 9941 09:28:56 -122.185439 0.0136 BFGS: 9942 09:28:56 -122.179990 0.0782 BFGS: 9943 09:28:56 -122.184639 0.0135 BFGS: 9944 09:28:56 -122.183914 0.0780 BFGS: 9945 09:28:56 -122.184493 0.0780 BFGS: 9946 09:28:56 -122.656939 0.0335 BFGS: 9947 09:28:56 -122.514668 0.0274 BFGS: 9948 09:28:56 -122.043211 0.0836 BFGS: 9949 09:28:56 -122.397817 0.0225 BFGS: 9950 09:28:56 -122.322454 0.0193 BFGS: 9951 09:28:56 -121.866156 0.0906 BFGS: 9952 09:28:57 -122.241966 0.0159 BFGS: 9953 09:28:57 -122.185574 0.0136 BFGS: 9954 09:28:57 -121.862894 0.0907 BFGS: 9955 09:28:57 -122.143431 0.0796 BFGS: 9956 09:28:57 -122.615491 0.0317 BFGS: 9957 09:28:57 -122.480640 0.0260 BFGS: 9958 09:28:57 -122.009586 0.0849 BFGS: 9959 09:28:57 -122.369903 0.0213 BFGS: 9960 09:28:57 -122.297439 0.0183 BFGS: 9961 09:28:57 -121.865759 0.0002 BFGS: 9962 09:28:57 -121.859841 0.0908 BFGS: 9963 09:28:57 -121.865674 0.0906 BFGS: 9964 09:28:57 -122.335457 0.0199 BFGS: 9965 09:28:57 -122.250672 0.0163 BFGS: 9966 09:28:57 -121.864455 0.0906 BFGS: 9967 09:28:57 -122.191631 0.0138 BFGS: 9968 09:28:57 -122.148180 0.0795 BFGS: 9969 09:28:57 -122.185191 0.0136 BFGS: 9970 09:28:57 -122.179753 0.0782 BFGS: 9971 09:28:57 -122.184348 0.0780 BFGS: 9972 09:28:57 -122.657231 0.0335 BFGS: 9973 09:28:57 -122.514797 0.0275 BFGS: 9974 09:28:57 -122.043017 0.0836 BFGS: 9975 09:28:57 -122.397858 0.0225 BFGS: 9976 09:28:57 -122.322446 0.0193 BFGS: 9977 09:28:57 -121.866146 0.0906 BFGS: 9978 09:28:57 -122.241960 0.0159 BFGS: 9979 09:28:57 -122.185569 0.0136 BFGS: 9980 09:28:57 -121.862891 0.0907 BFGS: 9981 09:28:57 -122.143427 0.0796 BFGS: 9982 09:28:57 -122.615477 0.0317 BFGS: 9983 09:28:57 -122.480630 0.0260 BFGS: 9984 09:28:57 -122.009591 0.0849 BFGS: 9985 09:28:57 -122.369897 0.0213 BFGS: 9986 09:28:57 -122.297436 0.0183 BFGS: 9987 09:28:57 -121.865759 0.0002 BFGS: 9988 09:28:57 -121.859840 0.0908 BFGS: 9989 09:28:57 -121.865674 0.0906 BFGS: 9990 09:28:57 -122.335453 0.0199 BFGS: 9991 09:28:57 -122.250670 0.0163 BFGS: 9992 09:28:57 -121.864484 0.0906 BFGS: 9993 09:28:57 -122.191632 0.0138 BFGS: 9994 09:28:57 -122.148184 0.0795 BFGS: 9995 09:28:57 -122.185194 0.0136 BFGS: 9996 09:28:57 -122.179755 0.0782 BFGS: 9997 09:28:57 -122.184350 0.0780 BFGS: 9998 09:28:57 -122.657219 0.0335 BFGS: 9999 09:28:57 -122.514790 0.0275 BFGS: 10000 09:28:57 -122.043024 0.0836 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.147639954769594e-05 eV/Angstrom Maximum stress component: 0.001495953485456549 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.01852487e-01 6.77218153e-29 7.71790002e-01] [1.00000000e+00 7.01852487e-01 7.71790002e-01] [2.98147513e-01 2.98147513e-01 7.71790002e-01] [1.00000000e+00 2.98147513e-01 2.28209998e-01] [2.98147513e-01 8.34051768e-30 2.28209998e-01] [7.01852487e-01 7.01852487e-01 2.28209998e-01]] cellpar = Cell([[9.586903433613758, 4.177256886937855e-16, -2.124977664962866e-35], [-4.793451716806879, 8.302501917137775, -7.851737709638541e-35], [1.0167845632038485e-34, 1.415356328919794e-34, 9.015478024636142]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.14763995e-05 -7.89270914e-22 -1.37235342e-06] [ 1.07381998e-05 -1.85991076e-05 -1.37235342e-06] [ 1.07381998e-05 1.85991076e-05 -1.37235342e-06] [-1.07381998e-05 1.85991076e-05 1.37235342e-06] [ 2.14763995e-05 1.22880171e-21 1.37235342e-06] [-1.07381998e-05 -1.85991076e-05 1.37235342e-06]] stress = [ 1.49595349e-03 1.49595349e-03 1.49493746e-03 1.17877611e-25 -1.08708534e-38 -4.80440024e-20] energy per atom = -17.43471766033041 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0