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_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 16:26:45 201.028137 132.6172 BFGS: 1 16:26:45 136.387569 86.5734 BFGS: 2 16:26:45 112.417663 72.8221 BFGS: 3 16:26:45 98.336368 65.6399 BFGS: 4 16:26:45 86.542817 58.8531 BFGS: 5 16:26:45 75.992473 51.8166 BFGS: 6 16:26:45 66.672623 44.7488 BFGS: 7 16:26:45 59.764200 38.9546 BFGS: 8 16:26:45 54.707175 34.3881 BFGS: 9 16:26:45 50.960480 30.8158 BFGS: 10 16:26:45 48.116264 27.9973 BFGS: 11 16:26:45 45.892372 25.7390 BFGS: 12 16:26:45 44.099040 23.8965 BFGS: 13 16:26:45 42.609572 22.3655 BFGS: 14 16:26:45 41.338827 21.0721 BFGS: 15 16:26:45 40.228861 19.9627 BFGS: 16 16:26:45 39.239785 18.9971 BFGS: 17 16:26:45 38.343494 18.1461 BFGS: 18 16:26:45 37.519938 17.3880 BFGS: 19 16:26:45 36.754569 16.7061 BFGS: 20 16:26:45 36.036652 16.0877 BFGS: 21 16:26:45 35.358139 15.5227 BFGS: 22 16:26:45 34.712903 15.0032 BFGS: 23 16:26:45 34.096212 14.5228 BFGS: 24 16:26:45 33.504360 14.0762 BFGS: 25 16:26:45 32.934405 13.6593 BFGS: 26 16:26:45 32.383987 13.2684 BFGS: 27 16:26:45 31.851185 12.9007 BFGS: 28 16:26:45 31.334420 12.5535 BFGS: 29 16:26:45 30.832380 12.2248 BFGS: 30 16:26:45 30.343951 11.9127 BFGS: 31 16:26:45 29.868218 11.6158 BFGS: 32 16:26:45 29.404375 11.3326 BFGS: 33 16:26:45 28.951725 11.0620 BFGS: 34 16:26:45 28.509660 10.8030 BFGS: 35 16:26:45 28.077648 10.5545 BFGS: 36 16:26:45 27.655216 10.3158 BFGS: 37 16:26:45 27.241940 10.1107 BFGS: 38 16:26:45 26.837441 9.9289 BFGS: 39 16:26:45 26.441373 9.7510 BFGS: 40 16:26:45 26.053424 9.5769 BFGS: 41 16:26:45 25.673306 9.4065 BFGS: 42 16:26:45 25.300754 9.2397 BFGS: 43 16:26:45 24.935521 9.0763 BFGS: 44 16:26:45 24.577381 8.9163 BFGS: 45 16:26:45 24.226118 8.7596 BFGS: 46 16:26:45 23.881534 8.6061 BFGS: 47 16:26:45 23.543439 8.4558 BFGS: 48 16:26:45 23.211656 8.3085 BFGS: 49 16:26:45 22.886016 8.1643 BFGS: 50 16:26:45 22.566359 8.0229 BFGS: 51 16:26:45 22.252525 7.8844 BFGS: 52 16:26:45 21.944368 7.7486 BFGS: 53 16:26:45 21.641750 7.6156 BFGS: 54 16:26:45 21.344537 7.4853 BFGS: 55 16:26:45 21.052594 7.3574 BFGS: 56 16:26:45 20.765787 7.2319 BFGS: 57 16:26:45 20.484005 7.1090 BFGS: 58 16:26:45 20.207132 6.9885 BFGS: 59 16:26:45 19.935057 6.8704 BFGS: 60 16:26:45 19.667674 6.7546 BFGS: 61 16:26:45 19.404880 6.6411 BFGS: 62 16:26:45 19.146574 6.5299 BFGS: 63 16:26:45 18.892661 6.4208 BFGS: 64 16:26:45 18.643047 6.3138 BFGS: 65 16:26:45 18.397643 6.2090 BFGS: 66 16:26:45 18.156359 6.1061 BFGS: 67 16:26:45 17.919112 6.0053 BFGS: 68 16:26:45 17.685811 5.9063 BFGS: 69 16:26:45 17.456375 5.8093 BFGS: 70 16:26:45 17.230725 5.7142 BFGS: 71 16:26:45 17.008788 5.6208 BFGS: 72 16:26:45 16.790488 5.5293 BFGS: 73 16:26:45 16.575755 5.4395 BFGS: 74 16:26:45 16.364520 5.3514 BFGS: 75 16:26:45 16.156714 5.2650 BFGS: 76 16:26:45 15.952273 5.1802 BFGS: 77 16:26:45 15.751131 5.0970 BFGS: 78 16:26:45 15.553227 5.0154 BFGS: 79 16:26:45 15.358500 4.9353 BFGS: 80 16:26:45 15.166890 4.8567 BFGS: 81 16:26:45 14.978341 4.7795 BFGS: 82 16:26:45 14.792794 4.7038 BFGS: 83 16:26:45 14.610197 4.6295 BFGS: 84 16:26:45 14.430494 4.5566 BFGS: 85 16:26:45 14.253628 4.4851 BFGS: 86 16:26:45 14.079522 4.4151 BFGS: 87 16:26:45 13.908133 4.3463 BFGS: 88 16:26:45 13.739411 4.2789 BFGS: 89 16:26:45 13.573309 4.2126 BFGS: 90 16:26:45 13.409779 4.1476 BFGS: 91 16:26:45 13.248751 4.0841 BFGS: 92 16:26:45 13.090175 4.0218 BFGS: 93 16:26:45 12.934005 3.9605 BFGS: 94 16:26:45 12.780192 3.9003 BFGS: 95 16:26:45 12.628692 3.8412 BFGS: 96 16:26:45 12.479464 3.7832 BFGS: 97 16:26:45 12.332468 3.7262 BFGS: 98 16:26:45 12.187665 3.6703 BFGS: 99 16:26:45 12.045017 3.6154 BFGS: 100 16:26:45 11.904487 3.5615 BFGS: 101 16:26:45 11.766038 3.5085 BFGS: 102 16:26:45 11.629634 3.4565 BFGS: 103 16:26:45 11.495242 3.4054 BFGS: 104 16:26:45 11.362825 3.3553 BFGS: 105 16:26:45 11.232335 3.3060 BFGS: 106 16:26:45 11.103735 3.2576 BFGS: 107 16:26:45 10.976992 3.2101 BFGS: 108 16:26:45 10.852076 3.1634 BFGS: 109 16:26:45 10.728955 3.1175 BFGS: 110 16:26:45 10.607590 3.0725 BFGS: 111 16:26:45 10.487912 3.0283 BFGS: 112 16:26:45 10.369898 2.9849 BFGS: 113 16:26:45 10.253518 2.9422 BFGS: 114 16:26:45 10.138745 2.9003 BFGS: 115 16:26:45 10.025551 2.8591 BFGS: 116 16:26:45 9.913910 2.8187 BFGS: 117 16:26:45 9.803796 2.7790 BFGS: 118 16:26:46 9.695181 2.7400 BFGS: 119 16:26:46 9.588043 2.7017 BFGS: 120 16:26:46 9.482355 2.6640 BFGS: 121 16:26:46 9.378094 2.6270 BFGS: 122 16:26:46 9.275230 2.5907 BFGS: 123 16:26:46 9.173731 2.5550 BFGS: 124 16:26:46 9.073574 2.5199 BFGS: 125 16:26:46 8.974737 2.4854 BFGS: 126 16:26:46 8.877199 2.4515 BFGS: 127 16:26:46 8.780938 2.4182 BFGS: 128 16:26:46 8.685935 2.3855 BFGS: 129 16:26:46 8.592169 2.3533 BFGS: 130 16:26:46 8.499620 2.3217 BFGS: 131 16:26:46 8.408268 2.2906 BFGS: 132 16:26:46 8.318096 2.2601 BFGS: 133 16:26:46 8.229083 2.2301 BFGS: 134 16:26:46 8.141213 2.2006 BFGS: 135 16:26:46 8.054467 2.1715 BFGS: 136 16:26:46 7.968827 2.1430 BFGS: 137 16:26:46 7.884277 2.1150 BFGS: 138 16:26:46 7.800799 2.0874 BFGS: 139 16:26:46 7.718378 2.0603 BFGS: 140 16:26:46 7.636997 2.0336 BFGS: 141 16:26:46 7.556640 2.0074 BFGS: 142 16:26:46 7.477291 1.9816 BFGS: 143 16:26:46 7.398929 1.9559 BFGS: 144 16:26:46 7.321531 1.9307 BFGS: 145 16:26:46 7.245085 1.9059 BFGS: 146 16:26:46 7.169575 1.8815 BFGS: 147 16:26:46 7.094988 1.8575 BFGS: 148 16:26:46 7.021310 1.8338 BFGS: 149 16:26:46 6.948526 1.8106 BFGS: 150 16:26:46 6.876625 1.7877 BFGS: 151 16:26:46 6.805592 1.7652 BFGS: 152 16:26:46 6.735415 1.7431 BFGS: 153 16:26:46 6.666081 1.7213 BFGS: 154 16:26:46 6.597579 1.6999 BFGS: 155 16:26:46 6.529895 1.6788 BFGS: 156 16:26:46 6.463019 1.6580 BFGS: 157 16:26:46 6.396939 1.6376 BFGS: 158 16:26:46 6.331642 1.6175 BFGS: 159 16:26:46 6.267118 1.5977 BFGS: 160 16:26:46 6.203357 1.5783 BFGS: 161 16:26:46 6.140346 1.5591 BFGS: 162 16:26:46 6.078077 1.5402 BFGS: 163 16:26:46 6.016537 1.5217 BFGS: 164 16:26:46 5.955717 1.5034 BFGS: 165 16:26:46 5.895608 1.4854 BFGS: 166 16:26:46 5.836198 1.4677 BFGS: 167 16:26:46 5.777479 1.4502 BFGS: 168 16:26:46 5.719441 1.4330 BFGS: 169 16:26:46 5.662075 1.4161 BFGS: 170 16:26:46 5.605371 1.3995 BFGS: 171 16:26:46 5.549321 1.3831 BFGS: 172 16:26:46 5.493916 1.3669 BFGS: 173 16:26:46 5.439147 1.3510 BFGS: 174 16:26:46 5.385005 1.3354 BFGS: 175 16:26:46 5.331483 1.3200 BFGS: 176 16:26:46 5.278572 1.3048 BFGS: 177 16:26:46 5.226263 1.2898 BFGS: 178 16:26:46 5.174550 1.2751 BFGS: 179 16:26:46 5.123424 1.2606 BFGS: 180 16:26:46 5.072878 1.2463 BFGS: 181 16:26:46 5.022904 1.2322 BFGS: 182 16:26:46 4.973494 1.2183 BFGS: 183 16:26:46 4.924642 1.2046 BFGS: 184 16:26:46 4.876340 1.1912 BFGS: 185 16:26:46 4.828581 1.1779 BFGS: 186 16:26:46 4.781359 1.1649 BFGS: 187 16:26:46 4.734666 1.1520 BFGS: 188 16:26:46 4.688496 1.1393 BFGS: 189 16:26:46 4.642843 1.1268 BFGS: 190 16:26:46 4.597699 1.1145 BFGS: 191 16:26:46 4.553059 1.1023 BFGS: 192 16:26:46 4.508917 1.0904 BFGS: 193 16:26:46 4.465265 1.0786 BFGS: 194 16:26:46 4.422099 1.0670 BFGS: 195 16:26:46 4.379411 1.0555 BFGS: 196 16:26:46 4.337198 1.0442 BFGS: 197 16:26:46 4.295451 1.0331 BFGS: 198 16:26:46 4.254167 1.0222 BFGS: 199 16:26:46 4.213339 1.0114 BFGS: 200 16:26:46 4.172962 1.0007 BFGS: 201 16:26:46 4.133031 0.9902 BFGS: 202 16:26:46 4.093540 0.9799 BFGS: 203 16:26:46 4.054483 0.9697 BFGS: 204 16:26:46 4.015857 0.9596 BFGS: 205 16:26:46 3.977656 0.9497 BFGS: 206 16:26:46 3.939874 0.9399 BFGS: 207 16:26:46 3.902508 0.9303 BFGS: 208 16:26:46 3.865552 0.9208 BFGS: 209 16:26:46 3.829001 0.9114 BFGS: 210 16:26:46 3.792851 0.9022 BFGS: 211 16:26:46 3.757097 0.8930 BFGS: 212 16:26:46 3.721735 0.8841 BFGS: 213 16:26:46 3.686760 0.8752 BFGS: 214 16:26:46 3.652167 0.8665 BFGS: 215 16:26:46 3.617954 0.8578 BFGS: 216 16:26:46 3.584114 0.8494 BFGS: 217 16:26:46 3.550644 0.8410 BFGS: 218 16:26:46 3.517541 0.8327 BFGS: 219 16:26:46 3.484799 0.8245 BFGS: 220 16:26:46 3.452415 0.8165 BFGS: 221 16:26:46 3.420385 0.8086 BFGS: 222 16:26:46 3.388705 0.8008 BFGS: 223 16:26:46 3.357370 0.7930 BFGS: 224 16:26:46 3.326379 0.7854 BFGS: 225 16:26:46 3.295726 0.7779 BFGS: 226 16:26:46 3.265408 0.7705 BFGS: 227 16:26:46 3.235421 0.7639 BFGS: 228 16:26:46 3.205762 0.7574 BFGS: 229 16:26:46 3.176427 0.7509 BFGS: 230 16:26:46 3.147413 0.7446 BFGS: 231 16:26:46 3.118717 0.7383 BFGS: 232 16:26:46 3.090335 0.7321 BFGS: 233 16:26:46 3.062263 0.7260 BFGS: 234 16:26:46 3.034499 0.7199 BFGS: 235 16:26:46 3.007038 0.7139 BFGS: 236 16:26:46 2.979879 0.7080 BFGS: 237 16:26:46 2.953018 0.7022 BFGS: 238 16:26:46 2.926452 0.6964 BFGS: 239 16:26:46 2.900177 0.6907 BFGS: 240 16:26:46 2.874191 0.6851 BFGS: 241 16:26:46 2.848491 0.6795 BFGS: 242 16:26:46 2.823074 0.6741 BFGS: 243 16:26:46 2.797936 0.6686 BFGS: 244 16:26:46 2.773076 0.6633 BFGS: 245 16:26:46 2.748486 0.6580 BFGS: 246 16:26:46 2.724158 0.6527 BFGS: 247 16:26:46 2.700079 0.6482 BFGS: 248 16:26:46 2.676232 0.6437 BFGS: 249 16:26:46 2.652613 0.6394 BFGS: 250 16:26:46 2.629221 0.6351 BFGS: 251 16:26:46 2.606053 0.6308 BFGS: 252 16:26:46 2.583108 0.6266 BFGS: 253 16:26:46 2.560382 0.6225 BFGS: 254 16:26:46 2.537873 0.6184 BFGS: 255 16:26:46 2.515580 0.6144 BFGS: 256 16:26:46 2.493500 0.6104 BFGS: 257 16:26:46 2.471630 0.6064 BFGS: 258 16:26:46 2.449970 0.6026 BFGS: 259 16:26:46 2.428516 0.5987 BFGS: 260 16:26:46 2.407267 0.5950 BFGS: 261 16:26:46 2.386220 0.5912 BFGS: 262 16:26:46 2.365373 0.5875 BFGS: 263 16:26:46 2.344726 0.5839 BFGS: 264 16:26:46 2.324275 0.5803 BFGS: 265 16:26:46 2.304018 0.5768 BFGS: 266 16:26:46 2.283954 0.5733 BFGS: 267 16:26:46 2.264081 0.5698 BFGS: 268 16:26:46 2.244398 0.5664 BFGS: 269 16:26:46 2.224899 0.5628 BFGS: 270 16:26:46 2.205583 0.5591 BFGS: 271 16:26:46 2.186446 0.5555 BFGS: 272 16:26:46 2.167488 0.5520 BFGS: 273 16:26:46 2.148707 0.5485 BFGS: 274 16:26:46 2.130100 0.5450 BFGS: 275 16:26:46 2.111667 0.5416 BFGS: 276 16:26:46 2.093405 0.5382 BFGS: 277 16:26:46 2.075314 0.5349 BFGS: 278 16:26:46 2.057391 0.5316 BFGS: 279 16:26:46 2.039635 0.5283 BFGS: 280 16:26:46 2.022045 0.5251 BFGS: 281 16:26:46 2.004618 0.5219 BFGS: 282 16:26:46 1.987354 0.5187 BFGS: 283 16:26:46 1.970251 0.5156 BFGS: 284 16:26:46 1.953307 0.5125 BFGS: 285 16:26:46 1.936521 0.5094 BFGS: 286 16:26:46 1.919892 0.5064 BFGS: 287 16:26:46 1.903418 0.5034 BFGS: 288 16:26:46 1.887097 0.5004 BFGS: 289 16:26:46 1.870929 0.4975 BFGS: 290 16:26:46 1.854912 0.4946 BFGS: 291 16:26:46 1.839045 0.4917 BFGS: 292 16:26:46 1.823327 0.4889 BFGS: 293 16:26:46 1.807755 0.4861 BFGS: 294 16:26:46 1.792329 0.4833 BFGS: 295 16:26:46 1.777048 0.4806 BFGS: 296 16:26:47 1.761910 0.4779 BFGS: 297 16:26:47 1.746914 0.4752 BFGS: 298 16:26:47 1.732059 0.4725 BFGS: 299 16:26:47 1.717335 0.4689 BFGS: 300 16:26:47 1.702736 0.4653 BFGS: 301 16:26:47 1.688261 0.4617 BFGS: 302 16:26:47 1.673908 0.4582 BFGS: 303 16:26:47 1.659677 0.4547 BFGS: 304 16:26:47 1.645566 0.4512 BFGS: 305 16:26:47 1.631575 0.4478 BFGS: 306 16:26:47 1.617703 0.4444 BFGS: 307 16:26:47 1.603948 0.4410 BFGS: 308 16:26:47 1.590309 0.4377 BFGS: 309 16:26:47 1.576786 0.4343 BFGS: 310 16:26:47 1.563377 0.4311 BFGS: 311 16:26:47 1.550081 0.4278 BFGS: 312 16:26:47 1.536899 0.4246 BFGS: 313 16:26:47 1.523828 0.4214 BFGS: 314 16:26:47 1.510867 0.4182 BFGS: 315 16:26:47 1.498016 0.4150 BFGS: 316 16:26:47 1.485275 0.4119 BFGS: 317 16:26:47 1.472641 0.4088 BFGS: 318 16:26:47 1.460114 0.4057 BFGS: 319 16:26:47 1.447693 0.4027 BFGS: 320 16:26:47 1.435378 0.3997 BFGS: 321 16:26:47 1.423167 0.3967 BFGS: 322 16:26:47 1.411060 0.3937 BFGS: 323 16:26:47 1.399055 0.3908 BFGS: 324 16:26:47 1.387153 0.3878 BFGS: 325 16:26:47 1.375352 0.3849 BFGS: 326 16:26:47 1.363651 0.3821 BFGS: 327 16:26:47 1.352050 0.3792 BFGS: 328 16:26:47 1.340547 0.3764 BFGS: 329 16:26:47 1.329143 0.3736 BFGS: 330 16:26:47 1.317835 0.3708 BFGS: 331 16:26:47 1.306624 0.3680 BFGS: 332 16:26:47 1.295509 0.3653 BFGS: 333 16:26:47 1.284489 0.3625 BFGS: 334 16:26:47 1.273564 0.3598 BFGS: 335 16:26:47 1.262731 0.3572 BFGS: 336 16:26:47 1.251992 0.3545 BFGS: 337 16:26:47 1.241345 0.3518 BFGS: 338 16:26:47 1.230789 0.3492 BFGS: 339 16:26:47 1.220324 0.3466 BFGS: 340 16:26:47 1.209949 0.3440 BFGS: 341 16:26:47 1.199663 0.3415 BFGS: 342 16:26:47 1.189466 0.3389 BFGS: 343 16:26:47 1.179357 0.3364 BFGS: 344 16:26:47 1.169336 0.3339 BFGS: 345 16:26:47 1.159401 0.3314 BFGS: 346 16:26:47 1.149553 0.3289 BFGS: 347 16:26:47 1.139790 0.3264 BFGS: 348 16:26:47 1.130111 0.3240 BFGS: 349 16:26:47 1.120518 0.3216 BFGS: 350 16:26:47 1.111007 0.3192 BFGS: 351 16:26:47 1.101580 0.3168 BFGS: 352 16:26:47 1.092235 0.3144 BFGS: 353 16:26:47 1.082973 0.3120 BFGS: 354 16:26:47 1.073791 0.3097 BFGS: 355 16:26:47 1.064690 0.3074 BFGS: 356 16:26:47 1.055669 0.3050 BFGS: 357 16:26:47 1.046728 0.3027 BFGS: 358 16:26:47 1.037866 0.3005 BFGS: 359 16:26:47 1.029082 0.2982 BFGS: 360 16:26:47 1.020377 0.2959 BFGS: 361 16:26:47 1.011748 0.2937 BFGS: 362 16:26:47 1.003197 0.2915 BFGS: 363 16:26:47 0.994722 0.2893 BFGS: 364 16:26:47 0.986322 0.2871 BFGS: 365 16:26:47 0.977998 0.2849 BFGS: 366 16:26:47 0.969741 0.2827 BFGS: 367 16:26:47 0.961548 0.2806 BFGS: 368 16:26:47 0.953420 0.2784 BFGS: 369 16:26:47 0.945356 0.2763 BFGS: 370 16:26:47 0.937351 0.2742 BFGS: 371 16:26:47 0.929404 0.2721 BFGS: 372 16:26:47 0.921512 0.2700 BFGS: 373 16:26:47 0.913677 0.2679 BFGS: 374 16:26:47 0.905897 0.2658 BFGS: 375 16:26:47 0.898172 0.2638 BFGS: 376 16:26:47 0.890502 0.2617 BFGS: 377 16:26:47 0.882887 0.2597 BFGS: 378 16:26:47 0.875325 0.2577 BFGS: 379 16:26:47 0.867817 0.2557 BFGS: 380 16:26:47 0.860362 0.2537 BFGS: 381 16:26:47 0.852960 0.2517 BFGS: 382 16:26:47 0.845610 0.2497 BFGS: 383 16:26:47 0.838312 0.2478 BFGS: 384 16:26:47 0.831066 0.2458 BFGS: 385 16:26:47 0.823871 0.2439 BFGS: 386 16:26:47 0.816728 0.2420 BFGS: 387 16:26:47 0.809635 0.2401 BFGS: 388 16:26:47 0.802592 0.2382 BFGS: 389 16:26:47 0.795599 0.2363 BFGS: 390 16:26:47 0.788656 0.2344 BFGS: 391 16:26:47 0.781761 0.2325 BFGS: 392 16:26:47 0.774916 0.2307 BFGS: 393 16:26:47 0.768120 0.2288 BFGS: 394 16:26:47 0.761371 0.2270 BFGS: 395 16:26:47 0.754671 0.2251 BFGS: 396 16:26:47 0.748018 0.2233 BFGS: 397 16:26:47 0.741412 0.2215 BFGS: 398 16:26:47 0.734854 0.2197 BFGS: 399 16:26:47 0.728342 0.2179 BFGS: 400 16:26:47 0.721876 0.2161 BFGS: 401 16:26:47 0.715457 0.2143 BFGS: 402 16:26:47 0.709083 0.2126 BFGS: 403 16:26:47 0.702754 0.2109 BFGS: 404 16:26:47 0.696471 0.2097 BFGS: 405 16:26:47 0.690233 0.2084 BFGS: 406 16:26:47 0.684039 0.2072 BFGS: 407 16:26:47 0.677889 0.2059 BFGS: 408 16:26:47 0.671783 0.2047 BFGS: 409 16:26:47 0.665721 0.2035 BFGS: 410 16:26:47 0.659703 0.2022 BFGS: 411 16:26:47 0.653727 0.2010 BFGS: 412 16:26:47 0.647795 0.1998 BFGS: 413 16:26:47 0.641905 0.1986 BFGS: 414 16:26:47 0.636057 0.1974 BFGS: 415 16:26:47 0.630252 0.1962 BFGS: 416 16:26:47 0.624488 0.1951 BFGS: 417 16:26:47 0.618765 0.1939 BFGS: 418 16:26:47 0.613084 0.1927 BFGS: 419 16:26:47 0.607444 0.1916 BFGS: 420 16:26:47 0.601845 0.1904 BFGS: 421 16:26:47 0.596286 0.1893 BFGS: 422 16:26:47 0.590768 0.1882 BFGS: 423 16:26:47 0.585289 0.1870 BFGS: 424 16:26:47 0.579850 0.1859 BFGS: 425 16:26:47 0.574451 0.1848 BFGS: 426 16:26:47 0.569091 0.1837 BFGS: 427 16:26:47 0.563770 0.1826 BFGS: 428 16:26:47 0.558488 0.1815 BFGS: 429 16:26:47 0.553244 0.1804 BFGS: 430 16:26:47 0.548039 0.1793 BFGS: 431 16:26:47 0.542872 0.1782 BFGS: 432 16:26:47 0.537742 0.1771 BFGS: 433 16:26:47 0.532651 0.1761 BFGS: 434 16:26:47 0.527596 0.1750 BFGS: 435 16:26:47 0.522579 0.1739 BFGS: 436 16:26:47 0.517599 0.1729 BFGS: 437 16:26:47 0.512656 0.1719 BFGS: 438 16:26:47 0.507749 0.1708 BFGS: 439 16:26:47 0.502878 0.1698 BFGS: 440 16:26:47 0.498044 0.1688 BFGS: 441 16:26:47 0.493245 0.1677 BFGS: 442 16:26:47 0.488483 0.1667 BFGS: 443 16:26:47 0.483755 0.1657 BFGS: 444 16:26:47 0.479063 0.1647 BFGS: 445 16:26:47 0.474406 0.1637 BFGS: 446 16:26:47 0.469784 0.1627 BFGS: 447 16:26:47 0.465197 0.1617 BFGS: 448 16:26:47 0.460644 0.1607 BFGS: 449 16:26:47 0.456125 0.1597 BFGS: 450 16:26:47 0.451640 0.1588 BFGS: 451 16:26:47 0.447189 0.1578 BFGS: 452 16:26:47 0.442772 0.1568 BFGS: 453 16:26:47 0.438389 0.1559 BFGS: 454 16:26:47 0.434038 0.1549 BFGS: 455 16:26:47 0.429721 0.1540 BFGS: 456 16:26:47 0.425437 0.1530 BFGS: 457 16:26:47 0.421186 0.1521 BFGS: 458 16:26:47 0.416967 0.1511 BFGS: 459 16:26:47 0.412780 0.1502 BFGS: 460 16:26:47 0.408626 0.1493 BFGS: 461 16:26:47 0.404503 0.1484 BFGS: 462 16:26:47 0.400413 0.1475 BFGS: 463 16:26:47 0.396354 0.1465 BFGS: 464 16:26:47 0.392327 0.1456 BFGS: 465 16:26:47 0.388331 0.1447 BFGS: 466 16:26:47 0.384366 0.1438 BFGS: 467 16:26:47 0.380432 0.1429 BFGS: 468 16:26:47 0.376529 0.1420 BFGS: 469 16:26:47 0.372656 0.1412 BFGS: 470 16:26:47 0.368814 0.1403 BFGS: 471 16:26:47 0.365003 0.1394 BFGS: 472 16:26:47 0.361221 0.1385 BFGS: 473 16:26:47 0.357470 0.1377 BFGS: 474 16:26:47 0.353748 0.1368 BFGS: 475 16:26:47 0.350056 0.1359 BFGS: 476 16:26:47 0.346393 0.1351 BFGS: 477 16:26:47 0.342760 0.1342 BFGS: 478 16:26:47 0.339156 0.1334 BFGS: 479 16:26:47 0.335581 0.1325 BFGS: 480 16:26:47 0.332034 0.1317 BFGS: 481 16:26:47 0.328517 0.1309 BFGS: 482 16:26:47 0.325028 0.1300 BFGS: 483 16:26:47 0.321567 0.1292 BFGS: 484 16:26:47 0.318135 0.1284 BFGS: 485 16:26:48 0.314731 0.1275 BFGS: 486 16:26:48 0.311354 0.1267 BFGS: 487 16:26:48 0.308006 0.1259 BFGS: 488 16:26:48 0.304685 0.1251 BFGS: 489 16:26:48 0.301392 0.1243 BFGS: 490 16:26:48 0.298126 0.1235 BFGS: 491 16:26:48 0.294887 0.1227 BFGS: 492 16:26:48 0.291676 0.1219 BFGS: 493 16:26:48 0.288491 0.1211 BFGS: 494 16:26:48 0.285333 0.1203 BFGS: 495 16:26:48 0.282202 0.1195 BFGS: 496 16:26:48 0.279097 0.1188 BFGS: 497 16:26:48 0.276019 0.1180 BFGS: 498 16:26:48 0.272967 0.1172 BFGS: 499 16:26:48 0.269941 0.1164 BFGS: 500 16:26:48 0.266941 0.1157 BFGS: 501 16:26:48 0.263967 0.1149 BFGS: 502 16:26:48 0.261018 0.1141 BFGS: 503 16:26:48 0.258096 0.1134 BFGS: 504 16:26:48 0.255198 0.1126 BFGS: 505 16:26:48 0.252326 0.1119 BFGS: 506 16:26:48 0.249479 0.1111 BFGS: 507 16:26:48 0.246657 0.1104 BFGS: 508 16:26:48 0.243860 0.1096 BFGS: 509 16:26:48 0.241088 0.1089 BFGS: 510 16:26:48 0.238341 0.1082 BFGS: 511 16:26:48 0.235618 0.1074 BFGS: 512 16:26:48 0.232920 0.1067 BFGS: 513 16:26:48 0.230245 0.1060 BFGS: 514 16:26:48 0.227595 0.1053 BFGS: 515 16:26:48 0.224969 0.1045 BFGS: 516 16:26:48 0.222367 0.1038 BFGS: 517 16:26:48 0.219789 0.1031 BFGS: 518 16:26:48 0.217235 0.1024 BFGS: 519 16:26:48 0.214704 0.1017 BFGS: 520 16:26:48 0.212196 0.1010 BFGS: 521 16:26:48 0.209712 0.1003 BFGS: 522 16:26:48 0.207251 0.0996 BFGS: 523 16:26:48 0.204813 0.0989 BFGS: 524 16:26:48 0.202398 0.0982 BFGS: 525 16:26:48 0.200006 0.0975 BFGS: 526 16:26:48 0.197637 0.0968 BFGS: 527 16:26:48 0.195290 0.0961 BFGS: 528 16:26:48 0.192966 0.0954 BFGS: 529 16:26:48 0.190664 0.0948 BFGS: 530 16:26:48 0.188385 0.0941 BFGS: 531 16:26:48 0.186127 0.0934 BFGS: 532 16:26:48 0.183892 0.0927 BFGS: 533 16:26:48 0.181679 0.0921 BFGS: 534 16:26:48 0.179487 0.0914 BFGS: 535 16:26:48 0.177318 0.0907 BFGS: 536 16:26:48 0.175169 0.0901 BFGS: 537 16:26:48 0.173043 0.0894 BFGS: 538 16:26:48 0.170938 0.0887 BFGS: 539 16:26:48 0.168854 0.0881 BFGS: 540 16:26:48 0.166791 0.0874 BFGS: 541 16:26:48 0.164750 0.0868 BFGS: 542 16:26:48 0.162729 0.0861 BFGS: 543 16:26:48 0.160729 0.0855 BFGS: 544 16:26:48 0.158750 0.0849 BFGS: 545 16:26:48 0.156792 0.0842 BFGS: 546 16:26:48 0.154854 0.0836 BFGS: 547 16:26:48 0.152937 0.0829 BFGS: 548 16:26:48 0.151040 0.0823 BFGS: 549 16:26:48 0.149164 0.0817 BFGS: 550 16:26:48 0.147307 0.0811 BFGS: 551 16:26:48 0.145471 0.0804 BFGS: 552 16:26:48 0.143654 0.0798 BFGS: 553 16:26:48 0.141858 0.0792 BFGS: 554 16:26:48 0.140081 0.0786 BFGS: 555 16:26:48 0.138324 0.0779 BFGS: 556 16:26:48 0.136586 0.0773 BFGS: 557 16:26:48 0.134868 0.0767 BFGS: 558 16:26:48 0.133169 0.0761 BFGS: 559 16:26:48 0.131490 0.0755 BFGS: 560 16:26:48 0.129829 0.0749 BFGS: 561 16:26:48 0.128188 0.0743 BFGS: 562 16:26:48 0.126565 0.0737 BFGS: 563 16:26:48 0.124962 0.0731 BFGS: 564 16:26:48 0.123377 0.0725 BFGS: 565 16:26:48 0.121811 0.0719 BFGS: 566 16:26:48 0.120264 0.0713 BFGS: 567 16:26:48 0.118735 0.0707 BFGS: 568 16:26:48 0.117224 0.0701 BFGS: 569 16:26:48 0.115732 0.0695 BFGS: 570 16:26:48 0.114258 0.0690 BFGS: 571 16:26:48 0.112802 0.0684 BFGS: 572 16:26:48 0.111364 0.0678 BFGS: 573 16:26:48 0.109944 0.0672 BFGS: 574 16:26:48 0.108541 0.0666 BFGS: 575 16:26:48 0.107157 0.0661 BFGS: 576 16:26:48 0.105790 0.0655 BFGS: 577 16:26:48 0.104441 0.0649 BFGS: 578 16:26:48 0.103109 0.0643 BFGS: 579 16:26:48 0.101795 0.0638 BFGS: 580 16:26:48 0.100497 0.0632 BFGS: 581 16:26:48 0.099217 0.0627 BFGS: 582 16:26:48 0.097955 0.0621 BFGS: 583 16:26:48 0.096709 0.0615 BFGS: 584 16:26:48 0.095480 0.0610 BFGS: 585 16:26:48 0.094268 0.0604 BFGS: 586 16:26:48 0.093072 0.0599 BFGS: 587 16:26:48 0.091893 0.0593 BFGS: 588 16:26:48 0.090731 0.0588 BFGS: 589 16:26:48 0.089585 0.0582 BFGS: 590 16:26:48 0.088452 0.0577 BFGS: 591 16:26:48 0.087328 0.0572 BFGS: 592 16:26:48 0.086212 0.0568 BFGS: 593 16:26:48 0.085105 0.0563 BFGS: 594 16:26:48 0.084007 0.0558 BFGS: 595 16:26:48 0.082918 0.0553 BFGS: 596 16:26:48 0.081837 0.0548 BFGS: 597 16:26:48 0.080765 0.0544 BFGS: 598 16:26:48 0.079702 0.0539 BFGS: 599 16:26:48 0.078647 0.0534 BFGS: 600 16:26:48 0.077601 0.0530 BFGS: 601 16:26:48 0.076564 0.0525 BFGS: 602 16:26:48 0.075535 0.0520 BFGS: 603 16:26:48 0.074514 0.0516 BFGS: 604 16:26:48 0.073502 0.0511 BFGS: 605 16:26:48 0.072498 0.0506 BFGS: 606 16:26:48 0.071503 0.0502 BFGS: 607 16:26:48 0.070516 0.0497 BFGS: 608 16:26:48 0.069537 0.0493 BFGS: 609 16:26:48 0.068567 0.0488 BFGS: 610 16:26:48 0.067605 0.0483 BFGS: 611 16:26:48 0.066651 0.0479 BFGS: 612 16:26:48 0.065706 0.0474 BFGS: 613 16:26:48 0.064768 0.0470 BFGS: 614 16:26:48 0.063839 0.0466 BFGS: 615 16:26:48 0.062918 0.0461 BFGS: 616 16:26:48 0.062005 0.0457 BFGS: 617 16:26:48 0.061100 0.0452 BFGS: 618 16:26:48 0.060204 0.0448 BFGS: 619 16:26:48 0.059315 0.0443 BFGS: 620 16:26:48 0.058434 0.0439 BFGS: 621 16:26:48 0.057561 0.0435 BFGS: 622 16:26:48 0.056696 0.0430 BFGS: 623 16:26:48 0.055839 0.0426 BFGS: 624 16:26:48 0.054990 0.0422 BFGS: 625 16:26:48 0.054149 0.0417 BFGS: 626 16:26:48 0.053316 0.0413 BFGS: 627 16:26:48 0.052490 0.0409 BFGS: 628 16:26:48 0.051672 0.0405 BFGS: 629 16:26:48 0.050862 0.0400 BFGS: 630 16:26:48 0.050060 0.0396 BFGS: 631 16:26:48 0.049265 0.0392 BFGS: 632 16:26:48 0.048478 0.0388 BFGS: 633 16:26:48 0.047699 0.0383 BFGS: 634 16:26:48 0.046927 0.0379 BFGS: 635 16:26:48 0.046163 0.0375 BFGS: 636 16:26:48 0.045407 0.0372 BFGS: 637 16:26:48 0.044658 0.0369 BFGS: 638 16:26:48 0.043916 0.0367 BFGS: 639 16:26:48 0.043183 0.0364 BFGS: 640 16:26:48 0.042456 0.0361 BFGS: 641 16:26:48 0.041737 0.0359 BFGS: 642 16:26:48 0.041026 0.0356 BFGS: 643 16:26:48 0.040321 0.0353 BFGS: 644 16:26:48 0.039625 0.0351 BFGS: 645 16:26:48 0.038935 0.0348 BFGS: 646 16:26:48 0.038253 0.0345 BFGS: 647 16:26:48 0.037578 0.0343 BFGS: 648 16:26:48 0.036911 0.0340 BFGS: 649 16:26:48 0.036250 0.0337 BFGS: 650 16:26:48 0.035597 0.0335 BFGS: 651 16:26:48 0.034952 0.0332 BFGS: 652 16:26:48 0.034313 0.0330 BFGS: 653 16:26:48 0.033682 0.0327 BFGS: 654 16:26:48 0.033057 0.0325 BFGS: 655 16:26:48 0.032440 0.0322 BFGS: 656 16:26:48 0.031830 0.0320 BFGS: 657 16:26:48 0.031227 0.0317 BFGS: 658 16:26:48 0.030631 0.0315 BFGS: 659 16:26:48 0.030042 0.0312 BFGS: 660 16:26:48 0.029460 0.0310 BFGS: 661 16:26:48 0.028885 0.0307 BFGS: 662 16:26:48 0.028317 0.0305 BFGS: 663 16:26:48 0.027756 0.0302 BFGS: 664 16:26:48 0.027202 0.0300 BFGS: 665 16:26:48 0.026654 0.0297 BFGS: 666 16:26:48 0.026114 0.0295 BFGS: 667 16:26:48 0.025581 0.0292 BFGS: 668 16:26:48 0.025054 0.0290 BFGS: 669 16:26:48 0.024534 0.0288 BFGS: 670 16:26:48 0.024021 0.0285 BFGS: 671 16:26:48 0.023515 0.0283 BFGS: 672 16:26:48 0.023015 0.0280 BFGS: 673 16:26:48 0.022522 0.0278 BFGS: 674 16:26:48 0.022036 0.0276 BFGS: 675 16:26:48 0.021556 0.0273 BFGS: 676 16:26:48 0.021084 0.0271 BFGS: 677 16:26:48 0.020617 0.0269 BFGS: 678 16:26:48 0.020158 0.0266 BFGS: 679 16:26:48 0.019705 0.0264 BFGS: 680 16:26:48 0.019258 0.0262 BFGS: 681 16:26:48 0.018818 0.0259 BFGS: 682 16:26:48 0.018385 0.0257 BFGS: 683 16:26:48 0.017958 0.0255 BFGS: 684 16:26:48 0.017538 0.0253 BFGS: 685 16:26:48 0.017124 0.0250 BFGS: 686 16:26:48 0.016717 0.0248 BFGS: 687 16:26:48 0.016316 0.0246 BFGS: 688 16:26:48 0.015921 0.0244 BFGS: 689 16:26:48 0.015533 0.0241 BFGS: 690 16:26:49 0.015151 0.0239 BFGS: 691 16:26:49 0.014776 0.0237 BFGS: 692 16:26:49 0.014407 0.0235 BFGS: 693 16:26:49 0.014044 0.0233 BFGS: 694 16:26:49 0.013688 0.0230 BFGS: 695 16:26:49 0.013338 0.0228 BFGS: 696 16:26:49 0.012993 0.0226 BFGS: 697 16:26:49 0.012654 0.0222 BFGS: 698 16:26:49 0.012320 0.0219 BFGS: 699 16:26:49 0.011990 0.0216 BFGS: 700 16:26:49 0.011665 0.0213 BFGS: 701 16:26:49 0.011345 0.0210 BFGS: 702 16:26:49 0.011029 0.0207 BFGS: 703 16:26:49 0.010718 0.0204 BFGS: 704 16:26:49 0.010412 0.0201 BFGS: 705 16:26:49 0.010111 0.0197 BFGS: 706 16:26:49 0.009815 0.0194 BFGS: 707 16:26:49 0.009523 0.0191 BFGS: 708 16:26:49 0.009235 0.0188 BFGS: 709 16:26:49 0.008953 0.0185 BFGS: 710 16:26:49 0.008675 0.0182 BFGS: 711 16:26:49 0.008401 0.0179 BFGS: 712 16:26:49 0.008133 0.0176 BFGS: 713 16:26:49 0.007869 0.0173 BFGS: 714 16:26:49 0.007609 0.0170 BFGS: 715 16:26:49 0.007354 0.0167 BFGS: 716 16:26:49 0.007104 0.0164 BFGS: 717 16:26:49 0.006858 0.0161 BFGS: 718 16:26:49 0.006617 0.0158 BFGS: 719 16:26:49 0.006380 0.0155 BFGS: 720 16:26:49 0.006148 0.0152 BFGS: 721 16:26:49 0.005920 0.0149 BFGS: 722 16:26:49 0.005697 0.0146 BFGS: 723 16:26:49 0.005478 0.0143 BFGS: 724 16:26:49 0.005264 0.0140 BFGS: 725 16:26:49 0.005054 0.0137 BFGS: 726 16:26:49 0.004848 0.0134 BFGS: 727 16:26:49 0.004647 0.0131 BFGS: 728 16:26:49 0.004451 0.0129 BFGS: 729 16:26:49 0.004259 0.0126 BFGS: 730 16:26:49 0.004071 0.0123 BFGS: 731 16:26:49 0.003888 0.0120 BFGS: 732 16:26:49 0.003709 0.0117 BFGS: 733 16:26:49 0.003534 0.0114 BFGS: 734 16:26:49 0.003364 0.0111 BFGS: 735 16:26:49 0.003198 0.0108 BFGS: 736 16:26:49 0.003037 0.0105 BFGS: 737 16:26:49 0.002879 0.0103 BFGS: 738 16:26:49 0.002726 0.0100 BFGS: 739 16:26:49 0.002578 0.0097 BFGS: 740 16:26:49 0.002433 0.0094 BFGS: 741 16:26:49 0.002293 0.0091 BFGS: 742 16:26:49 0.002158 0.0089 BFGS: 743 16:26:49 0.002026 0.0086 BFGS: 744 16:26:49 0.001899 0.0083 BFGS: 745 16:26:49 0.001776 0.0080 BFGS: 746 16:26:49 0.001657 0.0077 BFGS: 747 16:26:49 0.001542 0.0075 BFGS: 748 16:26:49 0.001432 0.0072 BFGS: 749 16:26:49 0.001326 0.0069 BFGS: 750 16:26:49 0.001223 0.0066 BFGS: 751 16:26:49 0.001126 0.0063 BFGS: 752 16:26:49 0.001032 0.0061 BFGS: 753 16:26:49 0.000942 0.0058 BFGS: 754 16:26:49 0.000857 0.0055 BFGS: 755 16:26:49 0.000775 0.0053 BFGS: 756 16:26:49 0.000698 0.0050 BFGS: 757 16:26:49 0.000625 0.0047 BFGS: 758 16:26:49 0.000556 0.0044 BFGS: 759 16:26:49 0.000491 0.0042 BFGS: 760 16:26:49 0.000430 0.0039 BFGS: 761 16:26:49 0.000374 0.0036 BFGS: 762 16:26:49 0.000321 0.0034 BFGS: 763 16:26:49 0.000272 0.0031 BFGS: 764 16:26:49 0.000228 0.0028 BFGS: 765 16:26:49 0.000187 0.0026 BFGS: 766 16:26:49 0.000150 0.0023 BFGS: 767 16:26:49 0.000118 0.0020 BFGS: 768 16:26:49 0.000089 0.0018 BFGS: 769 16:26:49 0.000065 0.0015 BFGS: 770 16:26:49 0.000044 0.0012 BFGS: 771 16:26:49 0.000027 0.0010 BFGS: 772 16:26:49 0.000015 0.0007 BFGS: 773 16:26:49 0.000006 0.0004 BFGS: 774 16:26:49 0.000001 0.0002 BFGS: 775 16:26:49 0.000000 0.0000 BFGS: 776 16:26:49 0.000000 0.0000 Minimization converged after 776 steps. Maximum force component: 2.0183566969677915e-10 eV/Angstrom Maximum stress component: 1.0908128013929088e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0.6000695 0.25 ] [0. 0.3999305 0.75 ] [0.5 0.1000695 0.25 ] [0.5 0.8999305 0.75 ] [0.3311121 0.48193854 0.25 ] [0.6688879 0.51806146 0.75 ] [0.6688879 0.48193854 0.25 ] [0.3311121 0.51806146 0.75 ] [0.8311121 0.98193854 0.25 ] [0.1688879 0.01806146 0.75 ] [0.1688879 0.98193854 0.25 ] [0.8311121 0.01806146 0.75 ]] cellpar = Cell([[16.282990154874156, 1.5774046902038563e-35, 0.0], [3.030254048040471e-35, 16.012433510212936, 0.0], [0.0, 0.0, 15.612729727869649]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.01835670e-10 -8.99483210e-44 0.00000000e+00] [ 2.01835670e-10 1.95527068e-46 0.00000000e+00] [ 2.01835670e-10 8.99483210e-44 0.00000000e+00] [-2.01835670e-10 -1.95527068e-46 0.00000000e+00] [-2.01835670e-10 -8.99483210e-44 0.00000000e+00] [ 2.01835670e-10 1.95527068e-46 0.00000000e+00] [ 2.01835670e-10 8.99483210e-44 0.00000000e+00] [-2.01835670e-10 -1.95527068e-46 0.00000000e+00]] stress = [-1.09081280e-12 1.31747211e-44 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.06429579e-48] energy per atom = 1.3877787807814457e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0