element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_MatsuiAkaogi_1991_TiO__SM_690504433912_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 16:26:04 268.163006 190.5590 BFGS: 1 16:26:04 166.007416 145.8902 BFGS: 2 16:26:04 130.199364 135.7449 BFGS: 3 16:26:04 102.916212 128.0445 BFGS: 4 16:26:04 76.962881 118.1018 BFGS: 5 16:26:04 56.464147 108.4812 BFGS: 6 16:26:04 41.844113 100.6845 BFGS: 7 16:26:04 32.073317 95.0389 BFGS: 8 16:26:04 23.357983 89.7141 BFGS: 9 16:26:04 16.446309 85.2935 BFGS: 10 16:26:04 10.768249 81.5293 BFGS: 11 16:26:04 5.973809 78.2562 BFGS: 12 16:26:04 1.837652 75.3613 BFGS: 13 16:26:04 -1.791706 72.7654 BFGS: 14 16:26:04 -5.019898 70.4113 BFGS: 15 16:26:04 -7.669241 68.4306 BFGS: 16 16:26:04 -10.379405 66.3905 BFGS: 17 16:26:04 -12.644449 64.6428 BFGS: 18 16:26:04 -14.984395 62.8326 BFGS: 19 16:26:04 -17.154360 61.1315 BFGS: 20 16:26:04 -19.174790 59.5276 BFGS: 21 16:26:04 -21.062614 58.0108 BFGS: 22 16:26:04 -22.706915 56.6569 BFGS: 23 16:26:04 -24.264278 55.3605 BFGS: 24 16:26:04 -25.865287 54.0333 BFGS: 25 16:26:04 -27.286821 52.8262 BFGS: 26 16:26:04 -28.735271 51.6018 BFGS: 27 16:26:04 -30.112717 50.4265 BFGS: 28 16:26:04 -31.423471 49.2972 BFGS: 29 16:26:04 -32.673051 48.2110 BFGS: 30 16:26:04 -33.803283 47.2039 BFGS: 31 16:26:04 -34.950020 46.1902 BFGS: 32 16:26:04 -36.048045 45.2111 BFGS: 33 16:26:04 -37.099084 44.2657 BFGS: 34 16:26:04 -38.065296 43.3757 BFGS: 35 16:26:04 -39.037542 42.4877 BFGS: 36 16:26:04 -39.972433 41.6270 BFGS: 37 16:26:04 -40.871779 40.7924 BFGS: 38 16:26:04 -41.737869 39.9827 BFGS: 39 16:26:04 -42.571690 39.1970 BFGS: 40 16:26:04 -43.351468 38.4452 BFGS: 41 16:26:04 -44.104300 37.7140 BFGS: 42 16:26:04 -44.855369 36.9917 BFGS: 43 16:26:04 -45.581503 36.2887 BFGS: 44 16:26:04 -46.283276 35.6045 BFGS: 45 16:26:04 -46.961612 34.9383 BFGS: 46 16:26:04 -47.620741 34.2837 BFGS: 47 16:26:04 -48.260792 33.6448 BFGS: 48 16:26:04 -48.882509 33.0212 BFGS: 49 16:26:04 -49.486108 32.4168 BFGS: 50 16:26:04 -50.072864 31.8262 BFGS: 51 16:26:04 -50.643272 31.2490 BFGS: 52 16:26:04 -51.197658 30.6848 BFGS: 53 16:26:04 -51.736916 30.1302 BFGS: 54 16:26:04 -52.261073 29.5915 BFGS: 55 16:26:04 -52.770852 29.0648 BFGS: 56 16:26:04 -53.266629 28.5498 BFGS: 57 16:26:04 -53.748861 28.0461 BFGS: 58 16:26:04 -54.217369 27.5536 BFGS: 59 16:26:04 -54.679964 27.0514 BFGS: 60 16:26:04 -55.128902 26.5634 BFGS: 61 16:26:04 -55.564882 26.0920 BFGS: 62 16:26:04 -55.988121 25.6318 BFGS: 63 16:26:04 -56.399873 25.1825 BFGS: 64 16:26:04 -56.800090 24.7437 BFGS: 65 16:26:04 -57.189166 24.3151 BFGS: 66 16:26:04 -57.567453 23.8964 BFGS: 67 16:26:04 -57.948456 23.4417 BFGS: 68 16:26:04 -58.317311 23.0089 BFGS: 69 16:26:04 -58.674970 22.5886 BFGS: 70 16:26:04 -59.021732 22.1802 BFGS: 71 16:26:04 -59.357869 21.7831 BFGS: 72 16:26:04 -59.684167 21.3968 BFGS: 73 16:26:04 -60.000520 21.0247 BFGS: 74 16:26:04 -60.308150 20.6621 BFGS: 75 16:26:04 -60.606916 20.3086 BFGS: 76 16:26:04 -60.897266 19.9638 BFGS: 77 16:26:04 -61.186524 19.5911 BFGS: 78 16:26:04 -61.467200 19.2376 BFGS: 79 16:26:04 -61.739464 18.8942 BFGS: 80 16:26:04 -62.007515 18.5373 BFGS: 81 16:26:04 -62.267435 18.1980 BFGS: 82 16:26:04 -62.519175 17.8690 BFGS: 83 16:26:04 -62.763025 17.5498 BFGS: 84 16:26:04 -62.999364 17.2398 BFGS: 85 16:26:04 -63.228383 16.9386 BFGS: 86 16:26:04 -63.450416 16.6458 BFGS: 87 16:26:04 -63.665670 16.3611 BFGS: 88 16:26:04 -63.874416 16.0841 BFGS: 89 16:26:04 -64.076846 15.8144 BFGS: 90 16:26:04 -64.273165 15.5517 BFGS: 91 16:26:04 -64.463581 15.2958 BFGS: 92 16:26:04 -64.648093 15.0463 BFGS: 93 16:26:04 -64.828070 14.7850 BFGS: 94 16:26:04 -65.003392 14.5365 BFGS: 95 16:26:04 -65.173626 14.2947 BFGS: 96 16:26:04 -65.338180 14.0593 BFGS: 97 16:26:04 -65.497978 13.8301 BFGS: 98 16:26:04 -65.652812 13.6068 BFGS: 99 16:26:04 -65.802804 13.3892 BFGS: 100 16:26:04 -65.948114 13.2145 BFGS: 101 16:26:04 -66.088857 13.0651 BFGS: 102 16:26:04 -66.225171 12.9182 BFGS: 103 16:26:04 -66.356782 12.7738 BFGS: 104 16:26:04 -66.484577 12.6318 BFGS: 105 16:26:04 -66.608324 12.4922 BFGS: 106 16:26:04 -66.727660 12.3548 BFGS: 107 16:26:04 -66.843545 12.2197 BFGS: 108 16:26:04 -66.955641 12.0868 BFGS: 109 16:26:04 -67.063655 11.9561 BFGS: 110 16:26:04 -67.168416 11.8274 BFGS: 111 16:26:04 -67.269744 11.7008 BFGS: 112 16:26:04 -67.367682 11.5762 BFGS: 113 16:26:04 -67.462294 11.4536 BFGS: 114 16:26:04 -67.553502 11.3330 BFGS: 115 16:26:04 -67.640687 11.2149 BFGS: 116 16:26:04 -67.724028 11.0977 BFGS: 117 16:26:04 -67.806155 10.9823 BFGS: 118 16:26:04 -67.885309 10.8688 BFGS: 119 16:26:04 -67.961548 10.7570 BFGS: 120 16:26:04 -68.034908 10.6470 BFGS: 121 16:26:04 -68.103932 10.5393 BFGS: 122 16:26:04 -68.171825 10.4322 BFGS: 123 16:26:04 -68.237007 10.3268 BFGS: 124 16:26:04 -68.299172 10.2229 BFGS: 125 16:26:04 -68.359195 10.1207 BFGS: 126 16:26:04 -68.416724 10.0199 BFGS: 127 16:26:04 -68.471822 9.9207 BFGS: 128 16:26:04 -68.524522 9.8229 BFGS: 129 16:26:04 -68.574910 9.7267 BFGS: 130 16:26:04 -68.622421 9.6318 BFGS: 131 16:26:04 -68.668331 9.5383 BFGS: 132 16:26:04 -68.712081 9.4462 BFGS: 133 16:26:04 -68.753691 9.3555 BFGS: 134 16:26:05 -68.793246 9.2661 BFGS: 135 16:26:05 -68.830784 9.1779 BFGS: 136 16:26:05 -68.866346 9.0911 BFGS: 137 16:26:05 -68.899958 9.0055 BFGS: 138 16:26:05 -68.931699 8.9212 BFGS: 139 16:26:05 -68.961598 8.8380 BFGS: 140 16:26:05 -68.989535 8.7562 BFGS: 141 16:26:05 -69.013645 8.6763 BFGS: 142 16:26:05 -69.037552 8.5967 BFGS: 143 16:26:05 -69.057910 8.5190 BFGS: 144 16:26:05 -69.078071 8.4414 BFGS: 145 16:26:05 -69.096594 8.3649 BFGS: 146 16:26:05 -69.113560 8.2895 BFGS: 147 16:26:05 -69.128962 8.2151 BFGS: 148 16:26:05 -69.142668 8.1417 BFGS: 149 16:26:05 -69.155074 8.0693 BFGS: 150 16:26:05 -69.165890 7.9980 BFGS: 151 16:26:05 -69.173614 7.9285 BFGS: 152 16:26:05 -69.181254 7.8590 BFGS: 153 16:26:05 -69.187527 7.7905 BFGS: 154 16:26:05 -69.192515 7.7228 BFGS: 155 16:26:05 -69.196186 7.6561 BFGS: 156 16:26:05 -69.198618 7.5902 BFGS: 157 16:26:05 -69.199796 7.5253 BFGS: 158 16:26:05 -69.199549 7.4613 BFGS: 159 16:26:05 -69.196429 7.3988 BFGS: 160 16:26:05 -69.193236 7.3364 BFGS: 161 16:26:05 -69.189127 7.2747 BFGS: 162 16:26:05 -69.183680 7.2139 BFGS: 163 16:26:05 -69.175556 7.1548 BFGS: 164 16:26:05 -69.167605 7.0955 BFGS: 165 16:26:05 -69.158618 7.0369 BFGS: 166 16:26:05 -69.148270 6.9791 BFGS: 167 16:26:05 -69.137139 6.9221 BFGS: 168 16:26:05 -69.125236 6.8657 BFGS: 169 16:26:05 -69.112401 6.8101 BFGS: 170 16:26:05 -69.098468 6.7551 BFGS: 171 16:26:05 -69.083791 6.7008 BFGS: 172 16:26:05 -69.068968 6.6468 BFGS: 173 16:26:05 -69.053290 6.5934 BFGS: 174 16:26:05 -69.036779 6.5407 BFGS: 175 16:26:05 -69.019185 6.4888 BFGS: 176 16:26:05 -68.998661 6.4383 BFGS: 177 16:26:05 -68.978612 6.3876 BFGS: 178 16:26:05 -68.955645 6.3385 BFGS: 179 16:26:05 -68.933225 6.3078 BFGS: 180 16:26:05 -68.906730 6.2414 BFGS: 181 16:26:05 -68.880345 6.1940 BFGS: 182 16:26:05 -68.853590 6.1471 BFGS: 183 16:26:05 -68.826845 6.1002 BFGS: 184 16:26:05 -68.800223 6.0534 BFGS: 185 16:26:05 -68.772712 6.0209 BFGS: 186 16:26:05 -68.742670 5.9624 BFGS: 187 16:26:05 -68.713457 5.9172 BFGS: 188 16:26:05 -68.682658 5.8729 BFGS: 189 16:26:05 -68.652094 5.8287 BFGS: 190 16:26:05 -68.620976 5.7849 BFGS: 191 16:26:05 -68.589027 5.7416 BFGS: 192 16:26:05 -68.556843 5.6989 BFGS: 193 16:26:05 -68.522315 5.6570 BFGS: 194 16:26:05 -68.488884 5.6151 BFGS: 195 16:26:05 -68.454960 5.5736 BFGS: 196 16:26:05 -68.420564 5.5326 BFGS: 197 16:26:05 -68.385684 5.4921 BFGS: 198 16:26:05 -68.350359 5.4520 BFGS: 199 16:26:05 -68.314570 5.4123 BFGS: 200 16:26:05 -68.278353 5.3730 BFGS: 201 16:26:05 -68.241695 5.3341 BFGS: 202 16:26:05 -68.204630 5.3143 BFGS: 203 16:26:05 -68.165995 5.2806 BFGS: 204 16:26:05 -68.126973 5.2472 BFGS: 205 16:26:05 -68.087562 5.2141 BFGS: 206 16:26:05 -68.047799 5.1477 BFGS: 207 16:26:05 -68.008356 5.1112 BFGS: 208 16:26:05 -67.968746 5.0750 BFGS: 209 16:26:05 -67.928770 5.0392 BFGS: 210 16:26:05 -67.888451 5.0038 BFGS: 211 16:26:05 -67.847066 4.9688 BFGS: 212 16:26:05 -67.806087 4.9341 BFGS: 213 16:26:05 -67.764788 4.8997 BFGS: 214 16:26:05 -67.722439 4.8657 BFGS: 215 16:26:05 -67.680591 4.8978 BFGS: 216 16:26:05 -67.637054 4.7992 BFGS: 217 16:26:05 -67.594229 4.7662 BFGS: 218 16:26:05 -67.551113 4.7336 BFGS: 219 16:26:05 -67.507721 4.7012 BFGS: 220 16:26:05 -67.464075 4.6692 BFGS: 221 16:26:05 -67.420102 4.7202 BFGS: 222 16:26:05 -67.374608 4.6068 BFGS: 223 16:26:05 -67.329860 4.5779 BFGS: 224 16:26:05 -67.284866 4.5492 BFGS: 225 16:26:05 -67.239638 4.5209 BFGS: 226 16:26:05 -67.194176 4.4928 BFGS: 227 16:26:05 -67.148502 4.4649 BFGS: 228 16:26:05 -67.102609 4.4373 BFGS: 229 16:26:05 -67.056485 4.4099 BFGS: 230 16:26:05 -67.010182 4.3828 BFGS: 231 16:26:05 -66.963664 4.3559 BFGS: 232 16:26:05 -66.916930 4.4164 BFGS: 233 16:26:05 -66.868722 4.3027 BFGS: 234 16:26:05 -66.821260 4.2763 BFGS: 235 16:26:05 -66.773648 4.2502 BFGS: 236 16:26:05 -66.725830 4.3123 BFGS: 237 16:26:05 -66.676549 4.1985 BFGS: 238 16:26:05 -66.628065 4.1728 BFGS: 239 16:26:05 -66.579431 4.1474 BFGS: 240 16:26:05 -66.530635 4.1222 BFGS: 241 16:26:05 -66.481707 4.0972 BFGS: 242 16:26:05 -66.432275 4.0724 BFGS: 243 16:26:05 -66.383063 4.0478 BFGS: 244 16:26:05 -66.333709 4.0235 BFGS: 245 16:26:05 -66.284225 3.9994 BFGS: 246 16:26:05 -66.234613 3.9754 BFGS: 247 16:26:05 -66.184855 4.0420 BFGS: 248 16:26:05 -66.133645 3.9281 BFGS: 249 16:26:05 -66.083310 3.9047 BFGS: 250 16:26:05 -66.032871 3.8814 BFGS: 251 16:26:05 -65.982327 3.8583 BFGS: 252 16:26:05 -65.931643 3.9265 BFGS: 253 16:26:05 -65.879538 3.8126 BFGS: 254 16:26:05 -65.828307 3.8814 BFGS: 255 16:26:05 -65.775636 3.8590 BFGS: 256 16:26:05 -65.722916 3.7450 BFGS: 257 16:26:05 -65.671082 3.8146 BFGS: 258 16:26:05 -65.617687 3.7005 BFGS: 259 16:26:05 -65.565400 3.6784 BFGS: 260 16:26:05 -65.512040 3.6065 BFGS: 261 16:26:05 -65.460570 3.5839 BFGS: 262 16:26:05 -65.409022 3.5614 BFGS: 263 16:26:05 -65.357403 3.5392 BFGS: 264 16:26:05 -65.305695 3.5171 BFGS: 265 16:26:05 -65.253924 3.4952 BFGS: 266 16:26:05 -65.202093 3.4736 BFGS: 267 16:26:05 -65.150192 3.4521 BFGS: 268 16:26:05 -65.098054 3.4307 BFGS: 269 16:26:05 -65.046044 3.4096 BFGS: 270 16:26:05 -64.993802 3.3887 BFGS: 271 16:26:05 -64.941679 3.3679 BFGS: 272 16:26:05 -64.889383 3.3473 BFGS: 273 16:26:05 -64.838014 3.3265 BFGS: 274 16:26:05 -64.786212 3.3059 BFGS: 275 16:26:05 -64.734752 3.2855 BFGS: 276 16:26:05 -64.683253 3.2653 BFGS: 277 16:26:05 -64.631707 3.2453 BFGS: 278 16:26:05 -64.579939 3.2254 BFGS: 279 16:26:05 -64.529503 3.2360 BFGS: 280 16:26:05 -64.476318 3.2172 BFGS: 281 16:26:06 -64.421953 3.1674 BFGS: 282 16:26:06 -64.369823 3.1481 BFGS: 283 16:26:06 -64.317672 3.1289 BFGS: 284 16:26:06 -64.266716 3.1433 BFGS: 285 16:26:06 -64.212005 3.0914 BFGS: 286 16:26:06 -64.159761 3.0726 BFGS: 287 16:26:06 -64.107496 3.0540 BFGS: 288 16:26:06 -64.055220 3.0355 BFGS: 289 16:26:06 -64.002937 3.0172 BFGS: 290 16:26:06 -63.950649 2.9990 BFGS: 291 16:26:06 -63.898352 2.9810 BFGS: 292 16:26:06 -63.845863 2.9631 BFGS: 293 16:26:06 -63.794790 2.9842 BFGS: 294 16:26:06 -63.739897 2.9281 BFGS: 295 16:26:06 -63.688642 2.9502 BFGS: 296 16:26:06 -63.633609 2.8935 BFGS: 297 16:26:06 -63.582202 2.9164 BFGS: 298 16:26:06 -63.527062 2.8592 BFGS: 299 16:26:06 -63.474330 2.8421 BFGS: 300 16:26:06 -63.421605 2.8250 BFGS: 301 16:26:06 -63.368898 2.8082 BFGS: 302 16:26:06 -63.316207 2.7914 BFGS: 303 16:26:06 -63.263543 2.7748 BFGS: 304 16:26:06 -63.210619 2.7584 BFGS: 305 16:26:06 -63.157993 2.7420 BFGS: 306 16:26:06 -63.105392 2.7258 BFGS: 307 16:26:06 -63.052825 2.7098 BFGS: 308 16:26:06 -63.000281 2.6939 BFGS: 309 16:26:06 -62.947768 2.6781 BFGS: 310 16:26:06 -62.895285 2.6624 BFGS: 311 16:26:06 -62.842844 2.6469 BFGS: 312 16:26:06 -62.790439 2.6315 BFGS: 313 16:26:06 -62.738069 2.6162 BFGS: 314 16:26:06 -62.685738 2.6011 BFGS: 315 16:26:06 -62.633453 2.5861 BFGS: 316 16:26:06 -62.581214 2.5712 BFGS: 317 16:26:06 -62.529015 2.5564 BFGS: 318 16:26:06 -62.476872 2.5418 BFGS: 319 16:26:06 -62.424773 2.5272 BFGS: 320 16:26:06 -62.372750 2.5517 BFGS: 321 16:26:06 -62.319766 2.4987 BFGS: 322 16:26:06 -62.267807 2.4845 BFGS: 323 16:26:06 -62.215897 2.4704 BFGS: 324 16:26:06 -62.164041 2.4563 BFGS: 325 16:26:06 -62.112245 2.4424 BFGS: 326 16:26:06 -62.060502 2.4287 BFGS: 327 16:26:06 -62.008834 2.4150 BFGS: 328 16:26:06 -61.957223 2.4015 BFGS: 329 16:26:06 -61.905620 2.4343 BFGS: 330 16:26:06 -61.853166 2.3749 BFGS: 331 16:26:06 -61.801757 2.3616 BFGS: 332 16:26:06 -61.750420 2.3484 BFGS: 333 16:26:06 -61.699152 2.3353 BFGS: 334 16:26:06 -61.647954 2.3224 BFGS: 335 16:26:06 -61.596652 2.3095 BFGS: 336 16:26:06 -61.545592 2.2968 BFGS: 337 16:26:06 -61.494611 2.2841 BFGS: 338 16:26:06 -61.443698 2.2716 BFGS: 339 16:26:06 -61.392863 2.2592 BFGS: 340 16:26:06 -61.342101 2.2469 BFGS: 341 16:26:06 -61.291414 2.2346 BFGS: 342 16:26:06 -61.240805 2.2225 BFGS: 343 16:26:06 -61.190278 2.2105 BFGS: 344 16:26:06 -61.139829 2.1986 BFGS: 345 16:26:06 -61.089462 2.1868 BFGS: 346 16:26:06 -61.039171 2.1751 BFGS: 347 16:26:06 -60.988960 2.1635 BFGS: 348 16:26:06 -60.938834 2.1520 BFGS: 349 16:26:06 -60.888786 2.1406 BFGS: 350 16:26:06 -60.838825 2.1293 BFGS: 351 16:26:06 -60.788944 2.1181 BFGS: 352 16:26:06 -60.739148 2.1070 BFGS: 353 16:26:06 -60.689430 2.0960 BFGS: 354 16:26:06 -60.639799 2.0851 BFGS: 355 16:26:06 -60.590249 2.0743 BFGS: 356 16:26:06 -60.540783 2.0636 BFGS: 357 16:26:06 -60.491406 2.0529 BFGS: 358 16:26:06 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16:26:13 -50.986398 0.5957 BFGS: 1112 16:26:13 -51.012160 0.5933 BFGS: 1113 16:26:13 -51.038115 0.5909 BFGS: 1114 16:26:13 -51.064252 0.5885 BFGS: 1115 16:26:13 -51.090565 0.5861 BFGS: 1116 16:26:13 -51.117047 0.5836 BFGS: 1117 16:26:13 -51.143692 0.5811 BFGS: 1118 16:26:13 -51.170490 0.5786 BFGS: 1119 16:26:13 -51.197438 0.5761 BFGS: 1120 16:26:13 -51.224530 0.5736 BFGS: 1121 16:26:13 -51.251757 0.5710 BFGS: 1122 16:26:13 -51.279116 0.5684 BFGS: 1123 16:26:13 -51.306602 0.5658 BFGS: 1124 16:26:13 -51.334208 0.5632 BFGS: 1125 16:26:13 -51.361929 0.5605 BFGS: 1126 16:26:13 -51.389760 0.5578 BFGS: 1127 16:26:13 -51.417697 0.5551 BFGS: 1128 16:26:13 -51.445737 0.5524 BFGS: 1129 16:26:13 -51.473873 0.5497 BFGS: 1130 16:26:13 -51.502100 0.5469 BFGS: 1131 16:26:13 -51.530416 0.5441 BFGS: 1132 16:26:13 -51.558814 0.5413 BFGS: 1133 16:26:13 -51.587296 0.5384 BFGS: 1134 16:26:13 -51.615848 0.5356 BFGS: 1135 16:26:13 -51.644475 0.5327 BFGS: 1136 16:26:13 -51.673170 0.5298 BFGS: 1137 16:26:13 -51.701926 0.5268 BFGS: 1138 16:26:13 -51.730746 0.5238 BFGS: 1139 16:26:13 -51.759619 0.5208 BFGS: 1140 16:26:14 -51.788547 0.5178 BFGS: 1141 16:26:14 -51.817522 0.5147 BFGS: 1142 16:26:14 -51.846544 0.5116 BFGS: 1143 16:26:14 -51.875606 0.5085 BFGS: 1144 16:26:14 -51.904708 0.5053 BFGS: 1145 16:26:14 -51.933845 0.5021 BFGS: 1146 16:26:14 -51.963010 0.4989 BFGS: 1147 16:26:14 -51.992207 0.4957 BFGS: 1148 16:26:14 -52.021424 0.4924 BFGS: 1149 16:26:14 -52.050661 0.4891 BFGS: 1150 16:26:14 -52.079917 0.4857 BFGS: 1151 16:26:14 -52.109187 0.4823 BFGS: 1152 16:26:14 -52.138465 0.4789 BFGS: 1153 16:26:14 -52.167745 0.4754 BFGS: 1154 16:26:14 -52.197032 0.4719 BFGS: 1155 16:26:14 -52.226315 0.4684 BFGS: 1156 16:26:14 -52.255592 0.4648 BFGS: 1157 16:26:14 -52.284861 0.4612 BFGS: 1158 16:26:14 -52.314115 0.4576 BFGS: 1159 16:26:14 -52.343352 0.4539 BFGS: 1160 16:26:14 -52.372566 0.4501 BFGS: 1161 16:26:14 -52.401755 0.4464 BFGS: 1162 16:26:14 -52.430916 0.4425 BFGS: 1163 16:26:14 -52.460038 0.4387 BFGS: 1164 16:26:14 -52.489122 0.4348 BFGS: 1165 16:26:14 -52.518163 0.4308 BFGS: 1166 16:26:14 -52.547154 0.4268 BFGS: 1167 16:26:14 -52.576094 0.4228 BFGS: 1168 16:26:14 -52.604972 0.4187 BFGS: 1169 16:26:14 -52.633786 0.4145 BFGS: 1170 16:26:14 -52.662533 0.4103 BFGS: 1171 16:26:14 -52.691312 0.4060 BFGS: 1172 16:26:14 -52.719892 0.4017 BFGS: 1173 16:26:14 -52.748383 0.3974 BFGS: 1174 16:26:14 -52.776780 0.3929 BFGS: 1175 16:26:14 -52.805078 0.3884 BFGS: 1176 16:26:14 -52.833266 0.3839 BFGS: 1177 16:26:14 -52.861396 0.3793 BFGS: 1178 16:26:14 -52.889354 0.3746 BFGS: 1179 16:26:14 -52.917181 0.3699 BFGS: 1180 16:26:14 -52.944868 0.3651 BFGS: 1181 16:26:14 -52.972406 0.3602 BFGS: 1182 16:26:14 -52.999788 0.3552 BFGS: 1183 16:26:14 -53.027003 0.3502 BFGS: 1184 16:26:14 -53.054042 0.3451 BFGS: 1185 16:26:14 -53.080891 0.3399 BFGS: 1186 16:26:14 -53.107540 0.3346 BFGS: 1187 16:26:14 -53.133976 0.3293 BFGS: 1188 16:26:14 -53.160189 0.3238 BFGS: 1189 16:26:14 -53.186161 0.3183 BFGS: 1190 16:26:14 -53.211877 0.3127 BFGS: 1191 16:26:14 -53.237323 0.3070 BFGS: 1192 16:26:14 -53.262482 0.3011 BFGS: 1193 16:26:14 -53.287334 0.2952 BFGS: 1194 16:26:14 -53.311857 0.2891 BFGS: 1195 16:26:14 -53.336035 0.2830 BFGS: 1196 16:26:14 -53.359839 0.2767 BFGS: 1197 16:26:14 -53.383247 0.2703 BFGS: 1198 16:26:14 -53.406229 0.2637 BFGS: 1199 16:26:14 -53.428756 0.2570 BFGS: 1200 16:26:14 -53.450791 0.2502 BFGS: 1201 16:26:14 -53.472300 0.2432 BFGS: 1202 16:26:14 -53.493242 0.2360 BFGS: 1203 16:26:14 -53.513567 0.2287 BFGS: 1204 16:26:14 -53.533223 0.2211 BFGS: 1205 16:26:14 -53.552155 0.2134 BFGS: 1206 16:26:14 -53.570295 0.2054 BFGS: 1207 16:26:14 -53.587562 0.1972 BFGS: 1208 16:26:14 -53.603869 0.1888 BFGS: 1209 16:26:14 -53.619112 0.1800 BFGS: 1210 16:26:14 -53.633163 0.1710 BFGS: 1211 16:26:14 -53.645877 0.1616 BFGS: 1212 16:26:14 -53.657072 0.1518 BFGS: 1213 16:26:14 -53.666521 0.1416 BFGS: 1214 16:26:14 -53.673930 0.1309 BFGS: 1215 16:26:14 -53.678931 0.1196 BFGS: 1216 16:26:14 -53.680880 0.1113 BFGS: 1217 16:26:14 -53.679652 0.1095 BFGS: 1218 16:26:14 -53.675197 0.1077 BFGS: 1219 16:26:14 -53.667450 0.1060 BFGS: 1220 16:26:14 -53.656335 0.1042 BFGS: 1221 16:26:14 -53.641763 0.1025 BFGS: 1222 16:26:14 -53.623622 0.1009 BFGS: 1223 16:26:14 -53.601790 0.0992 BFGS: 1224 16:26:14 -53.576106 0.0976 BFGS: 1225 16:26:14 -53.546389 0.0961 BFGS: 1226 16:26:14 -53.512416 0.0946 BFGS: 1227 16:26:14 -53.473921 0.0932 BFGS: 1228 16:26:14 -53.430582 0.0918 BFGS: 1229 16:26:14 -53.382013 0.0906 BFGS: 1230 16:26:14 -53.327738 0.0894 BFGS: 1231 16:26:14 -53.267172 0.0883 BFGS: 1232 16:26:14 -53.208582 0.0874 BFGS: 1233 16:26:14 -53.154884 0.0868 BFGS: 1234 16:26:14 -53.104920 0.0864 BFGS: 1235 16:26:14 -53.057875 0.0861 BFGS: 1236 16:26:14 -53.013178 0.0859 BFGS: 1237 16:26:14 -52.970412 0.0858 BFGS: 1238 16:26:14 -52.929275 0.0858 BFGS: 1239 16:26:14 -52.889536 0.0858 BFGS: 1240 16:26:14 -52.851016 0.0859 BFGS: 1241 16:26:14 -52.813574 0.0860 BFGS: 1242 16:26:14 -52.777102 0.0861 BFGS: 1243 16:26:14 -52.741501 0.0862 BFGS: 1244 16:26:14 -52.706696 0.0863 BFGS: 1245 16:26:14 -52.672624 0.0865 BFGS: 1246 16:26:14 -52.639224 0.0866 BFGS: 1247 16:26:14 -52.606454 0.0868 BFGS: 1248 16:26:14 -52.574274 0.0869 BFGS: 1249 16:26:14 -52.542644 0.0870 BFGS: 1250 16:26:14 -52.511539 0.0870 BFGS: 1251 16:26:14 -52.480939 0.0871 BFGS: 1252 16:26:14 -52.450821 0.0871 BFGS: 1253 16:26:14 -52.421174 0.0870 BFGS: 1254 16:26:14 -52.391996 0.0869 BFGS: 1255 16:26:14 -52.363286 0.0868 BFGS: 1256 16:26:14 -52.335060 0.0865 BFGS: 1257 16:26:14 -52.307351 0.0862 BFGS: 1258 16:26:14 -52.280213 0.0858 BFGS: 1259 16:26:14 -52.253761 0.0852 BFGS: 1260 16:26:14 -52.228245 0.0844 BFGS: 1261 16:26:14 -52.204444 0.0832 BFGS: 1262 16:26:15 -52.203634 0.0826 BFGS: 1263 16:26:15 -52.217167 0.0792 BFGS: 1264 16:26:15 -52.240724 0.0765 BFGS: 1265 16:26:15 -52.263647 0.0748 BFGS: 1266 16:26:15 -52.268071 0.0746 BFGS: 1267 16:26:15 -52.265606 0.0745 BFGS: 1268 16:26:15 -52.258180 0.0741 BFGS: 1269 16:26:15 -52.249238 0.0731 BFGS: 1270 16:26:15 -52.244857 0.0722 BFGS: 1271 16:26:15 -52.243593 0.0716 BFGS: 1272 16:26:15 -52.243595 0.0708 BFGS: 1273 16:26:15 -52.244705 0.0695 BFGS: 1274 16:26:15 -52.247022 0.0672 BFGS: 1275 16:26:15 -52.250274 0.0631 BFGS: 1276 16:26:15 -52.252923 0.0557 BFGS: 1277 16:26:15 -52.250240 0.0432 BFGS: 1278 16:26:15 -52.233105 0.0314 BFGS: 1279 16:26:15 -52.206338 0.0305 BFGS: 1280 16:26:15 -52.188005 0.0310 BFGS: 1281 16:26:15 -52.172416 0.0325 BFGS: 1282 16:26:15 -52.157763 0.0345 BFGS: 1283 16:26:15 -52.143243 0.0358 BFGS: 1284 16:26:15 -52.128450 0.0366 BFGS: 1285 16:26:15 -52.113178 0.0371 BFGS: 1286 16:26:15 -52.097299 0.0381 BFGS: 1287 16:26:15 -52.080743 0.0389 BFGS: 1288 16:26:15 -52.063462 0.0396 BFGS: 1289 16:26:15 -52.045415 0.0401 BFGS: 1290 16:26:15 -52.026413 0.0345 BFGS: 1291 16:26:15 -52.029226 0.0338 BFGS: 1292 16:26:15 -52.032556 0.0330 BFGS: 1293 16:26:15 -52.036344 0.0321 BFGS: 1294 16:26:15 -52.040532 0.0312 BFGS: 1295 16:26:15 -52.045072 0.0303 BFGS: 1296 16:26:15 -52.049927 0.0293 BFGS: 1297 16:26:15 -52.055058 0.0284 BFGS: 1298 16:26:15 -52.060438 0.0275 BFGS: 1299 16:26:15 -52.066038 0.0265 BFGS: 1300 16:26:15 -52.071833 0.0256 BFGS: 1301 16:26:15 -52.077803 0.0247 BFGS: 1302 16:26:15 -52.084072 0.0428 BFGS: 1303 16:26:15 -52.084939 0.0227 BFGS: 1304 16:26:15 -52.086754 0.0217 BFGS: 1305 16:26:15 -52.088602 0.0207 BFGS: 1306 16:26:15 -52.090484 0.0197 BFGS: 1307 16:26:15 -52.092399 0.0187 BFGS: 1308 16:26:15 -52.094347 0.0178 BFGS: 1309 16:26:15 -52.096327 0.0168 BFGS: 1310 16:26:15 -52.098467 0.0401 BFGS: 1311 16:26:15 -52.099863 0.0395 BFGS: 1312 16:26:15 -52.101125 0.0150 BFGS: 1313 16:26:15 -52.102787 0.0144 BFGS: 1314 16:26:15 -52.104476 0.0139 BFGS: 1315 16:26:15 -52.106194 0.0134 BFGS: 1316 16:26:15 -52.107939 0.0129 BFGS: 1317 16:26:15 -52.109711 0.0123 BFGS: 1318 16:26:15 -52.111510 0.0117 BFGS: 1319 16:26:15 -52.113452 0.0339 BFGS: 1320 16:26:15 -52.114930 0.0101 BFGS: 1321 16:26:15 -52.116661 0.0094 BFGS: 1322 16:26:15 -52.118418 0.0086 BFGS: 1323 16:26:15 -52.120201 0.0077 BFGS: 1324 16:26:15 -52.122123 0.0291 BFGS: 1325 16:26:15 -52.123710 0.0056 BFGS: 1326 16:26:15 -52.125497 0.0046 BFGS: 1327 16:26:15 -52.127317 0.0035 BFGS: 1328 16:26:15 -52.129186 0.0026 BFGS: 1329 16:26:15 -52.130728 0.0022 BFGS: 1330 16:26:15 -52.130924 0.0227 BFGS: 1331 16:26:15 -52.130599 0.0032 BFGS: 1332 16:26:15 -52.130631 0.0025 BFGS: 1333 16:26:15 -52.130613 0.0024 BFGS: 1334 16:26:15 -52.130497 0.0023 BFGS: 1335 16:26:15 -52.130421 0.0022 BFGS: 1336 16:26:15 -52.130390 0.0023 BFGS: 1337 16:26:15 -52.130398 0.0023 BFGS: 1338 16:26:15 -52.130419 0.0023 BFGS: 1339 16:26:15 -52.130464 0.0023 BFGS: 1340 16:26:15 -52.130533 0.0024 BFGS: 1341 16:26:15 -52.130599 0.0024 BFGS: 1342 16:26:15 -52.130654 0.0024 BFGS: 1343 16:26:15 -52.130737 0.0024 BFGS: 1344 16:26:15 -52.130937 0.0024 BFGS: 1345 16:26:15 -52.131462 0.0024 BFGS: 1346 16:26:15 -52.132860 0.0023 BFGS: 1347 16:26:15 -52.136460 0.0023 BFGS: 1348 16:26:15 -52.145165 0.0035 BFGS: 1349 16:26:15 -52.163392 0.0046 BFGS: 1350 16:26:15 -52.191064 0.0045 BFGS: 1351 16:26:15 -52.212770 0.0245 BFGS: 1352 16:26:15 -52.191544 0.0006 BFGS: 1353 16:26:15 -52.192047 0.0006 BFGS: 1354 16:26:15 -52.196998 0.0005 BFGS: 1355 16:26:15 -52.203519 0.0005 BFGS: 1356 16:26:15 -52.211163 0.0003 BFGS: 1357 16:26:15 -52.213349 0.0001 BFGS: 1358 16:26:15 -52.213055 0.0000 BFGS: 1359 16:26:15 -52.212860 0.0000 BFGS: 1360 16:26:15 -52.212840 0.0000 BFGS: 1361 16:26:15 -52.212839 0.0000 BFGS: 1362 16:26:15 -52.212839 0.0000 BFGS: 1363 16:26:15 -52.212840 0.0000 BFGS: 1364 16:26:15 -52.212840 0.0000 BFGS: 1365 16:26:15 -52.212840 0.0000 Minimization converged after 1365 steps. Maximum force component: 2.466334329551001e-09 eV/Angstrom Maximum stress component: 1.17959143913303e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.87108139e-32 3.33304727e-01 2.50000000e-01] [6.23418683e-33 6.66695273e-01 7.50000000e-01] [5.00000000e-01 8.33304727e-01 2.50000000e-01] [5.00000000e-01 1.66695273e-01 7.50000000e-01] [3.33336965e-01 3.33304651e-01 2.50000000e-01] [6.66663035e-01 6.66695349e-01 7.50000000e-01] [6.66663035e-01 3.33304651e-01 2.50000000e-01] [3.33336965e-01 6.66695349e-01 7.50000000e-01] [8.33336965e-01 8.33304651e-01 2.50000000e-01] [1.66663035e-01 1.66695349e-01 7.50000000e-01] [1.66663035e-01 8.33304651e-01 2.50000000e-01] [8.33336965e-01 1.66695349e-01 7.50000000e-01]] cellpar = Cell([[19.405096376296438, -6.085243883596173e-35, 0.0], [-2.728190555507062e-35, 11.20169458395188, 0.0], [0.0, 0.0, 10.57847277752698]]) forces = [[-6.00679654e-45 2.46633433e-09 -3.25974360e-32] [ 6.00679654e-45 -2.46633433e-09 3.25974360e-32] [-5.97965699e-32 2.46633433e-09 0.00000000e+00] [ 2.98982849e-32 -2.46633433e-09 0.00000000e+00] [-9.04527382e-10 -5.15706158e-10 6.51948720e-32] [ 9.04527382e-10 5.15706158e-10 -6.51948720e-32] [ 9.04527382e-10 -5.15706158e-10 3.25974360e-32] [-9.04527382e-10 5.15706158e-10 -3.25974360e-32] [-9.04527382e-10 -5.15706158e-10 3.25974360e-32] [ 9.04527382e-10 5.15706158e-10 -3.25974360e-32] [ 9.04527382e-10 -5.15706158e-10 3.25974360e-32] [-9.04527382e-10 5.15706158e-10 -3.25974360e-32]] stress = [ 1.70949652e-11 1.17959144e-10 -3.79863710e-11 0.00000000e+00 0.00000000e+00 -2.83524722e-35] energy per atom = -4.351069965443305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.