element(s): ['O', 'Ti'] AFLOW prototype label: AB3_hP8_193_b_g Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2585', '0.93800513', '0.33041384'] 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. ] [0.33041384 0. 0.25 ]] spacegroup = 193 cell = [[5.2585, 0, 0], [-2.62925, 4.5539945858005, 0], [0, 0, 4.9325]] ========================================= Step Time Energy fmax BFGS: 0 16:52:55 -214.723159 16.398223 BFGS: 1 16:52:55 -214.385168 15.841801 BFGS: 2 16:52:55 -213.868232 15.284795 BFGS: 3 16:52:55 -213.227453 14.746305 BFGS: 4 16:52:55 -212.503120 14.229170 BFGS: 5 16:52:55 -211.733731 14.394053 BFGS: 6 16:52:55 -210.849522 13.283524 BFGS: 7 16:52:55 -210.083803 12.836166 BFGS: 8 16:52:55 -209.267422 12.842223 BFGS: 9 16:52:55 -208.422426 12.427976 BFGS: 10 16:52:55 -207.572792 11.617139 BFGS: 11 16:52:55 -206.737547 11.243917 BFGS: 12 16:52:55 -205.894087 10.885195 BFGS: 13 16:52:55 -205.044626 10.217799 BFGS: 14 16:52:55 -204.201827 10.448837 BFGS: 15 16:52:55 -203.332436 9.584827 BFGS: 16 16:52:55 -202.478838 9.276693 BFGS: 17 16:52:55 -201.618636 8.979324 BFGS: 18 16:52:55 -200.752743 8.692335 BFGS: 19 16:52:55 -199.883632 8.912808 BFGS: 20 16:52:55 -198.998044 8.142702 BFGS: 21 16:52:55 -198.126038 7.881479 BFGS: 22 16:52:55 -197.251768 7.628959 BFGS: 23 16:52:55 -196.376503 7.384798 BFGS: 24 16:52:55 -195.501053 7.153001 BFGS: 25 16:52:55 -194.626279 6.948255 BFGS: 26 16:52:55 -193.752018 7.185162 BFGS: 27 16:52:55 -192.870820 6.553413 BFGS: 28 16:52:55 -192.001466 6.130440 BFGS: 29 16:52:55 -191.138933 5.953297 BFGS: 30 16:52:55 -190.278030 5.791115 BFGS: 31 16:52:55 -189.419358 5.621761 BFGS: 32 16:52:55 -188.563735 5.456824 BFGS: 33 16:52:55 -187.711524 5.296175 BFGS: 34 16:52:55 -186.863079 5.139748 BFGS: 35 16:52:55 -186.018773 4.987342 BFGS: 36 16:52:55 -185.178762 4.839103 BFGS: 37 16:52:55 -184.343399 4.694731 BFGS: 38 16:52:55 -183.512707 4.554349 BFGS: 39 16:52:55 -182.686947 4.417736 BFGS: 40 16:52:55 -181.866174 4.284805 BFGS: 41 16:52:55 -181.050222 4.155601 BFGS: 42 16:52:55 -180.239884 4.029735 BFGS: 43 16:52:55 -179.434759 3.907269 BFGS: 44 16:52:55 -178.635026 3.788107 BFGS: 45 16:52:55 -177.840611 3.672165 BFGS: 46 16:52:55 -177.051666 3.559341 BFGS: 47 16:52:55 -176.268106 3.449563 BFGS: 48 16:52:55 -175.490077 3.342724 BFGS: 49 16:52:55 -174.717412 3.238770 BFGS: 50 16:52:55 -173.950316 3.137590 BFGS: 51 16:52:55 -173.188283 2.794095 BFGS: 52 16:52:55 -172.435140 2.701621 BFGS: 53 16:52:55 -171.687496 2.611519 BFGS: 54 16:52:55 -170.945135 2.523629 BFGS: 55 16:52:55 -170.208129 2.438234 BFGS: 56 16:52:55 -169.476411 2.361895 BFGS: 57 16:52:55 -168.749951 2.280503 BFGS: 58 16:52:55 -168.028829 2.201263 BFGS: 59 16:52:55 -167.312946 2.124125 BFGS: 60 16:52:55 -166.602386 2.049019 BFGS: 61 16:52:55 -165.897067 1.975891 BFGS: 62 16:52:55 -165.197035 1.904688 BFGS: 63 16:52:55 -164.502175 1.835302 BFGS: 64 16:52:55 -163.812501 1.767795 BFGS: 65 16:52:55 -163.127983 1.702053 BFGS: 66 16:52:55 -162.448600 1.638027 BFGS: 67 16:52:55 -161.773947 1.575533 BFGS: 68 16:52:55 -161.104147 1.514964 BFGS: 69 16:52:55 -160.439924 1.455814 BFGS: 70 16:52:55 -159.780723 1.398193 BFGS: 71 16:52:55 -159.126445 1.342062 BFGS: 72 16:52:55 -158.477112 1.287379 BFGS: 73 16:52:55 -157.832651 1.234103 BFGS: 74 16:52:55 -157.193030 1.182194 BFGS: 75 16:52:55 -156.558223 1.131614 BFGS: 76 16:52:55 -155.928174 1.082327 BFGS: 77 16:52:55 -155.302655 1.034384 BFGS: 78 16:52:55 -154.682045 0.987572 BFGS: 79 16:52:55 -154.065969 0.763683 BFGS: 80 16:52:55 -153.457096 0.721901 BFGS: 81 16:52:55 -152.852800 0.681220 BFGS: 82 16:52:55 -152.253045 0.641580 BFGS: 83 16:52:55 -151.657820 0.602950 BFGS: 84 16:52:55 -151.067045 0.565304 BFGS: 85 16:52:55 -150.480704 0.528613 BFGS: 86 16:52:55 -149.898787 0.492745 BFGS: 87 16:52:55 -149.321190 0.457869 BFGS: 88 16:52:55 -148.747904 0.423901 BFGS: 89 16:52:55 -148.178920 0.390786 BFGS: 90 16:52:55 -147.614141 0.358504 BFGS: 91 16:52:55 -147.053543 0.327031 BFGS: 92 16:52:55 -146.497094 0.300272 BFGS: 93 16:52:55 -145.944698 0.270129 BFGS: 94 16:52:55 -145.396426 0.240742 BFGS: 95 16:52:55 -144.852202 0.212091 BFGS: 96 16:52:55 -144.311980 0.184158 BFGS: 97 16:52:55 -143.775748 0.156922 BFGS: 98 16:52:55 -143.243458 0.130363 BFGS: 99 16:52:55 -142.714674 0.104616 BFGS: 100 16:52:55 -142.190215 0.079346 BFGS: 101 16:52:55 -141.669638 0.054696 BFGS: 102 16:52:55 -141.152976 0.030642 BFGS: 103 16:52:55 -140.640280 0.011225 BFGS: 104 16:52:55 -140.549486 0.009178 BFGS: 105 16:52:55 -140.545634 0.008074 BFGS: 106 16:52:55 -140.539641 0.006501 BFGS: 107 16:52:55 -140.546594 0.005915 BFGS: 108 16:52:55 -140.555043 0.005268 BFGS: 109 16:52:55 -140.564262 0.004386 BFGS: 110 16:52:55 -140.576514 0.004668 BFGS: 111 16:52:55 -140.582420 0.004110 BFGS: 112 16:52:55 -140.574127 0.002093 BFGS: 113 16:52:55 -140.561209 0.000516 BFGS: 114 16:52:55 -140.556219 0.000101 BFGS: 115 16:52:55 -140.555771 0.000009 BFGS: 116 16:52:55 -140.555803 0.000001 BFGS: 117 16:52:55 -140.555810 0.000000 BFGS: 118 16:52:55 -140.555811 0.000000 BFGS: 119 16:52:55 -140.555812 0.000001 BFGS: 120 16:52:55 -140.555810 0.000000 BFGS: 121 16:52:55 -140.555810 0.000000 BFGS: 122 16:52:55 -140.555811 0.000000 BFGS: 123 16:52:55 -140.555810 0.000000 BFGS: 124 16:52:55 -140.555811 0.000000 BFGS: 125 16:52:55 -140.555811 0.000000 BFGS: 126 16:52:55 -140.555810 0.000000 BFGS: 127 16:52:55 -140.555811 0.000000 BFGS: 128 16:52:55 -140.555810 0.000000 BFGS: 129 16:52:55 -140.555811 0.000000 BFGS: 130 16:52:55 -140.555811 0.000000 BFGS: 131 16:52:55 -140.555811 0.000000 BFGS: 132 16:52:55 -140.555811 0.000000 BFGS: 133 16:52:55 -140.555810 0.000000 BFGS: 134 16:52:55 -140.555810 0.000000 BFGS: 135 16:52:55 -140.555811 0.000000 BFGS: 136 16:52:55 -140.555810 0.000000 BFGS: 137 16:52:55 -140.555811 0.000000 BFGS: 138 16:52:55 -140.555810 0.000000 BFGS: 139 16:52:55 -140.555811 0.000000 BFGS: 140 16:52:55 -140.555811 0.000000 BFGS: 141 16:52:55 -140.555810 0.000000 BFGS: 142 16:52:55 -140.555811 0.000000 BFGS: 143 16:52:55 -140.555810 0.000000 BFGS: 144 16:52:55 -140.555811 0.000000 BFGS: 145 16:52:55 -140.555810 0.000000 BFGS: 146 16:52:55 -140.555811 0.000000 BFGS: 147 16:52:55 -140.555811 0.000000 BFGS: 148 16:52:55 -140.555810 0.000000 BFGS: 149 16:52:55 -140.555811 0.000000 BFGS: 150 16:52:55 -140.555810 0.000000 BFGS: 151 16:52:55 -140.555811 0.000000 BFGS: 152 16:52:56 -140.555811 0.000000 BFGS: 153 16:52:56 -140.555811 0.000000 BFGS: 154 16:52:56 -140.555811 0.000000 BFGS: 155 16:52:56 -140.555810 0.000000 BFGS: 156 16:52:56 -140.555811 0.000000 BFGS: 157 16:52:56 -140.555810 0.000000 BFGS: 158 16:52:56 -140.555811 0.000000 BFGS: 159 16:52:56 -140.555811 0.000000 BFGS: 160 16:52:56 -140.555810 0.000000 BFGS: 161 16:52:56 -140.555811 0.000000 BFGS: 162 16:52:56 -140.555810 0.000000 BFGS: 163 16:52:56 -140.555810 0.000000 BFGS: 164 16:52:56 -140.555811 0.000000 BFGS: 165 16:52:56 -140.555810 0.000000 BFGS: 166 16:52:56 -140.555811 0.000000 BFGS: 167 16:52:56 -140.555810 0.000000 BFGS: 168 16:52:56 -140.555811 0.000000 BFGS: 169 16:52:56 -140.555811 0.000000 BFGS: 170 16:52:56 -140.555811 0.000000 BFGS: 171 16:52:56 -140.555811 0.000000 BFGS: 172 16:52:56 -140.555810 0.000000 BFGS: 173 16:52:56 -140.555810 0.000000 BFGS: 174 16:52:56 -140.555811 0.000000 BFGS: 175 16:52:56 -140.555810 0.000000 BFGS: 176 16:52:56 -140.555811 0.000000 BFGS: 177 16:52:56 -140.555810 0.000000 BFGS: 178 16:52:56 -140.555811 0.000000 BFGS: 179 16:52:56 -140.555811 0.000000 BFGS: 180 16:52:56 -140.555810 0.000000 BFGS: 181 16:52:56 -140.555811 0.000000 BFGS: 182 16:52:56 -140.555810 0.000000 BFGS: 183 16:52:56 -140.555811 0.000000 BFGS: 184 16:52:56 -140.555810 0.000000 BFGS: 185 16:52:56 -140.555811 0.000000 BFGS: 186 16:52:56 -140.555811 0.000000 BFGS: 187 16:52:56 -140.555810 0.000000 BFGS: 188 16:52:56 -140.555811 0.000000 BFGS: 189 16:52:56 -140.555810 0.000000 BFGS: 190 16:52:56 -140.555811 0.000000 BFGS: 191 16:52:56 -140.555811 0.000000 BFGS: 192 16:52:56 -140.555811 0.000000 BFGS: 193 16:52:56 -140.555811 0.000000 BFGS: 194 16:52:56 -140.555810 0.000000 BFGS: 195 16:52:56 -140.555811 0.000000 BFGS: 196 16:52:56 -140.555810 0.000000 BFGS: 197 16:52:56 -140.555811 0.000000 BFGS: 198 16:52:56 -140.555811 0.000000 BFGS: 199 16:52:56 -140.555810 0.000000 BFGS: 200 16:52:56 -140.555811 0.000000 BFGS: 201 16:52:56 -140.555810 0.000000 BFGS: 202 16:52:56 -140.555810 0.000000 BFGS: 203 16:52:56 -140.555811 0.000000 BFGS: 204 16:52:56 -140.555810 0.000000 BFGS: 205 16:52:56 -140.555811 0.000000 BFGS: 206 16:52:56 -140.555810 0.000000 BFGS: 207 16:52:56 -140.555811 0.000000 BFGS: 208 16:52:56 -140.555811 0.000000 BFGS: 209 16:52:56 -140.555811 0.000000 BFGS: 210 16:52:56 -140.555811 0.000000 BFGS: 211 16:52:56 -140.555810 0.000000 BFGS: 212 16:52:56 -140.555810 0.000000 BFGS: 213 16:52:56 -140.555811 0.000000 BFGS: 214 16:52:56 -140.555810 0.000000 BFGS: 215 16:52:56 -140.555811 0.000000 BFGS: 216 16:52:56 -140.555810 0.000000 BFGS: 217 16:52:56 -140.555811 0.000000 BFGS: 218 16:52:56 -140.555811 0.000000 BFGS: 219 16:52:56 -140.555810 0.000000 BFGS: 220 16:52:56 -140.555811 0.000000 BFGS: 221 16:52:56 -140.555810 0.000000 BFGS: 222 16:52:56 -140.555811 0.000000 BFGS: 223 16:52:56 -140.555810 0.000000 BFGS: 224 16:52:56 -140.555811 0.000000 BFGS: 225 16:52:56 -140.555811 0.000000 BFGS: 226 16:52:56 -140.555810 0.000000 BFGS: 227 16:52:56 -140.555811 0.000000 BFGS: 228 16:52:56 -140.555810 0.000000 BFGS: 229 16:52:56 -140.555811 0.000000 BFGS: 230 16:52:56 -140.555811 0.000000 BFGS: 231 16:52:56 -140.555811 0.000000 BFGS: 232 16:52:56 -140.555811 0.000000 BFGS: 233 16:52:56 -140.555810 0.000000 BFGS: 234 16:52:56 -140.555811 0.000000 BFGS: 235 16:52:56 -140.555810 0.000000 BFGS: 236 16:52:56 -140.555811 0.000000 BFGS: 237 16:52:56 -140.555811 0.000000 BFGS: 238 16:52:56 -140.555810 0.000000 BFGS: 239 16:52:56 -140.555811 0.000000 BFGS: 240 16:52:56 -140.555810 0.000000 BFGS: 241 16:52:56 -140.555810 0.000000 BFGS: 242 16:52:56 -140.555811 0.000000 BFGS: 243 16:52:56 -140.555810 0.000000 BFGS: 244 16:52:56 -140.555811 0.000000 BFGS: 245 16:52:56 -140.555810 0.000000 BFGS: 246 16:52:56 -140.555811 0.000000 BFGS: 247 16:52:56 -140.555811 0.000000 BFGS: 248 16:52:56 -140.555811 0.000000 BFGS: 249 16:52:56 -140.555811 0.000000 BFGS: 250 16:52:56 -140.555810 0.000000 BFGS: 251 16:52:56 -140.555810 0.000000 BFGS: 252 16:52:56 -140.555811 0.000000 BFGS: 253 16:52:56 -140.555810 0.000000 BFGS: 254 16:52:56 -140.555811 0.000000 BFGS: 255 16:52:56 -140.555810 0.000000 BFGS: 256 16:52:56 -140.555811 0.000000 BFGS: 257 16:52:56 -140.555811 0.000000 BFGS: 258 16:52:56 -140.555810 0.000000 BFGS: 259 16:52:56 -140.555811 0.000000 BFGS: 260 16:52:56 -140.555810 0.000000 BFGS: 261 16:52:56 -140.555811 0.000000 BFGS: 262 16:52:56 -140.555810 0.000000 BFGS: 263 16:52:56 -140.555811 0.000000 BFGS: 264 16:52:56 -140.555811 0.000000 BFGS: 265 16:52:56 -140.555810 0.000000 BFGS: 266 16:52:56 -140.555811 0.000000 BFGS: 267 16:52:56 -140.555810 0.000000 BFGS: 268 16:52:56 -140.555811 0.000000 BFGS: 269 16:52:56 -140.555811 0.000000 BFGS: 270 16:52:56 -140.555810 0.000000 BFGS: 271 16:52:56 -140.555811 0.000000 BFGS: 272 16:52:56 -140.555810 0.000000 BFGS: 273 16:52:56 -140.555811 0.000000 BFGS: 274 16:52:56 -140.555810 0.000000 BFGS: 275 16:52:56 -140.555811 0.000000 BFGS: 276 16:52:56 -140.555811 0.000000 BFGS: 277 16:52:56 -140.555810 0.000000 BFGS: 278 16:52:56 -140.555811 0.000000 BFGS: 279 16:52:56 -140.555810 0.000000 BFGS: 280 16:52:56 -140.555810 0.000000 BFGS: 281 16:52:56 -140.555811 0.000000 BFGS: 282 16:52:56 -140.555810 0.000000 BFGS: 283 16:52:56 -140.555811 0.000000 BFGS: 284 16:52:56 -140.555810 0.000000 BFGS: 285 16:52:56 -140.555811 0.000000 BFGS: 286 16:52:56 -140.555811 0.000000 BFGS: 287 16:52:56 -140.555811 0.000000 BFGS: 288 16:52:56 -140.555811 0.000000 BFGS: 289 16:52:56 -140.555810 0.000000 BFGS: 290 16:52:56 -140.555811 0.000000 BFGS: 291 16:52:56 -140.555810 0.000000 BFGS: 292 16:52:56 -140.555811 0.000000 BFGS: 293 16:52:56 -140.555811 0.000000 BFGS: 294 16:52:56 -140.555810 0.000000 BFGS: 295 16:52:56 -140.555811 0.000000 BFGS: 296 16:52:56 -140.555810 0.000000 BFGS: 297 16:52:56 -140.555811 0.000000 BFGS: 298 16:52:56 -140.555811 0.000000 BFGS: 299 16:52:56 -140.555810 0.000000 BFGS: 300 16:52:56 -140.555811 0.000000 BFGS: 301 16:52:56 -140.555810 0.000000 BFGS: 302 16:52:56 -140.555811 0.000000 BFGS: 303 16:52:56 -140.555811 0.000000 BFGS: 304 16:52:56 -140.555811 0.000000 BFGS: 305 16:52:56 -140.555811 0.000000 BFGS: 306 16:52:56 -140.555810 0.000000 BFGS: 307 16:52:56 -140.555810 0.000000 BFGS: 308 16:52:56 -140.555811 0.000000 BFGS: 309 16:52:56 -140.555810 0.000000 BFGS: 310 16:52:57 -140.555811 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0.000000 BFGS: 336 16:52:57 -140.555810 0.000000 BFGS: 337 16:52:57 -140.555811 0.000000 BFGS: 338 16:52:57 -140.555810 0.000000 BFGS: 339 16:52:57 -140.555811 0.000000 BFGS: 340 16:52:57 -140.555810 0.000000 BFGS: 341 16:52:57 -140.555811 0.000000 BFGS: 342 16:52:57 -140.555811 0.000000 BFGS: 343 16:52:57 -140.555810 0.000000 BFGS: 344 16:52:57 -140.555811 0.000000 BFGS: 345 16:52:57 -140.555810 0.000000 BFGS: 346 16:52:57 -140.555811 0.000000 BFGS: 347 16:52:57 -140.555811 0.000000 BFGS: 348 16:52:57 -140.555810 0.000000 BFGS: 349 16:52:57 -140.555811 0.000000 BFGS: 350 16:52:57 -140.555810 0.000000 BFGS: 351 16:52:57 -140.555811 0.000000 BFGS: 352 16:52:57 -140.555811 0.000000 BFGS: 353 16:52:57 -140.555810 0.000000 BFGS: 354 16:52:57 -140.555811 0.000000 BFGS: 355 16:52:57 -140.555810 0.000000 BFGS: 356 16:52:57 -140.555811 0.000000 BFGS: 357 16:52:57 -140.555810 0.000000 BFGS: 358 16:52:57 -140.555810 0.000000 BFGS: 359 16:52:57 -140.555811 0.000000 BFGS: 360 16:52:57 -140.555810 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-140.555811 0.000000 BFGS: 9917 16:54:01 -140.555810 0.000000 BFGS: 9918 16:54:01 -140.555811 0.000000 BFGS: 9919 16:54:01 -140.555811 0.000000 BFGS: 9920 16:54:01 -140.555810 0.000000 BFGS: 9921 16:54:02 -140.555811 0.000000 BFGS: 9922 16:54:02 -140.555810 0.000000 BFGS: 9923 16:54:02 -140.555811 0.000000 BFGS: 9924 16:54:02 -140.555810 0.000000 BFGS: 9925 16:54:02 -140.555811 0.000000 BFGS: 9926 16:54:02 -140.555811 0.000000 BFGS: 9927 16:54:02 -140.555810 0.000000 BFGS: 9928 16:54:02 -140.555811 0.000000 BFGS: 9929 16:54:02 -140.555810 0.000000 BFGS: 9930 16:54:02 -140.555810 0.000000 BFGS: 9931 16:54:02 -140.555811 0.000000 BFGS: 9932 16:54:02 -140.555810 0.000000 BFGS: 9933 16:54:02 -140.555811 0.000000 BFGS: 9934 16:54:02 -140.555810 0.000000 BFGS: 9935 16:54:02 -140.555811 0.000000 BFGS: 9936 16:54:02 -140.555811 0.000000 BFGS: 9937 16:54:02 -140.555811 0.000000 BFGS: 9938 16:54:02 -140.555811 0.000000 BFGS: 9939 16:54:02 -140.555810 0.000000 BFGS: 9940 16:54:02 -140.555811 0.000000 BFGS: 9941 16:54:02 -140.555810 0.000000 BFGS: 9942 16:54:02 -140.555811 0.000000 BFGS: 9943 16:54:02 -140.555811 0.000000 BFGS: 9944 16:54:02 -140.555810 0.000000 BFGS: 9945 16:54:02 -140.555811 0.000000 BFGS: 9946 16:54:02 -140.555810 0.000000 BFGS: 9947 16:54:02 -140.555811 0.000000 BFGS: 9948 16:54:02 -140.555811 0.000000 BFGS: 9949 16:54:02 -140.555810 0.000000 BFGS: 9950 16:54:02 -140.555811 0.000000 BFGS: 9951 16:54:02 -140.555810 0.000000 BFGS: 9952 16:54:02 -140.555811 0.000000 BFGS: 9953 16:54:02 -140.555811 0.000000 BFGS: 9954 16:54:02 -140.555811 0.000000 BFGS: 9955 16:54:02 -140.555811 0.000000 BFGS: 9956 16:54:02 -140.555810 0.000000 BFGS: 9957 16:54:02 -140.555810 0.000000 BFGS: 9958 16:54:02 -140.555811 0.000000 BFGS: 9959 16:54:02 -140.555810 0.000000 BFGS: 9960 16:54:02 -140.555811 0.000000 BFGS: 9961 16:54:02 -140.555810 0.000000 BFGS: 9962 16:54:02 -140.555811 0.000000 BFGS: 9963 16:54:02 -140.555811 0.000000 BFGS: 9964 16:54:02 -140.555810 0.000000 BFGS: 9965 16:54:02 -140.555811 0.000000 BFGS: 9966 16:54:02 -140.555810 0.000000 BFGS: 9967 16:54:02 -140.555811 0.000000 BFGS: 9968 16:54:02 -140.555810 0.000000 BFGS: 9969 16:54:02 -140.555811 0.000000 BFGS: 9970 16:54:02 -140.555811 0.000000 BFGS: 9971 16:54:02 -140.555810 0.000000 BFGS: 9972 16:54:02 -140.555811 0.000000 BFGS: 9973 16:54:02 -140.555810 0.000000 BFGS: 9974 16:54:02 -140.555811 0.000000 BFGS: 9975 16:54:02 -140.555811 0.000000 BFGS: 9976 16:54:02 -140.555811 0.000000 BFGS: 9977 16:54:02 -140.555811 0.000000 BFGS: 9978 16:54:02 -140.555810 0.000000 BFGS: 9979 16:54:02 -140.555811 0.000000 BFGS: 9980 16:54:02 -140.555810 0.000000 BFGS: 9981 16:54:02 -140.555811 0.000000 BFGS: 9982 16:54:02 -140.555811 0.000000 BFGS: 9983 16:54:02 -140.555810 0.000000 BFGS: 9984 16:54:02 -140.555811 0.000000 BFGS: 9985 16:54:02 -140.555810 0.000000 BFGS: 9986 16:54:02 -140.555811 0.000000 BFGS: 9987 16:54:02 -140.555811 0.000000 BFGS: 9988 16:54:02 -140.555810 0.000000 BFGS: 9989 16:54:02 -140.555811 0.000000 BFGS: 9990 16:54:02 -140.555810 0.000000 BFGS: 9991 16:54:02 -140.555811 0.000000 BFGS: 9992 16:54:02 -140.555811 0.000000 BFGS: 9993 16:54:02 -140.555811 0.000000 BFGS: 9994 16:54:02 -140.555811 0.000000 BFGS: 9995 16:54:02 -140.555810 0.000000 BFGS: 9996 16:54:02 -140.555810 0.000000 BFGS: 9997 16:54:02 -140.555811 0.000000 BFGS: 9998 16:54:02 -140.555810 0.000000 BFGS: 9999 16:54:02 -140.555811 0.000000 BFGS: 10000 16:54:02 -140.555810 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4318957880975244e-07 eV/Angstrom Maximum stress component: 2.460993701756696e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.66592237e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.66592237e-01 2.50000000e-01] [7.33407763e-01 7.33407763e-01 2.50000000e-01] [7.33407763e-01 4.85652079e-32 7.50000000e-01] [1.00000000e+00 7.33407763e-01 7.50000000e-01] [2.66592237e-01 2.66592237e-01 7.50000000e-01]] cellpar = Cell([[8.644965279367643, -7.320584315096842e-17, 8.648987969346987e-36], [-4.322482639683821, 7.486759546766814, -4.472948037834987e-36], [-9.26759983447286e-36, 2.605232997071905e-35, 7.579798427230269]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.43189579e-07 1.30902716e-22 4.98283887e-31] [-7.15947894e-08 1.24005813e-07 -4.98283887e-31] [-7.15947894e-08 -1.24005813e-07 4.98283887e-31] [-1.43189579e-07 1.33327784e-22 -4.98283887e-31] [ 7.15947894e-08 -1.24005813e-07 4.98283887e-31] [ 7.15947894e-08 1.24005813e-07 -4.98283887e-31]] stress = [-2.46099370e-09 -2.46099370e-09 -8.61606467e-10 1.44803033e-34 -2.50806211e-34 5.64849204e-24] energy per atom = -17.569476279165666 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0