element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 15:31:02 405.659770 953.112595 BFGS: 1 15:31:02 253.487305 481.045128 BFGS: 2 15:31:02 243.732733 462.389548 BFGS: 3 15:31:02 224.998986 415.985165 BFGS: 4 15:31:02 211.250349 384.338747 BFGS: 5 15:31:02 199.706683 358.279647 BFGS: 6 15:31:02 187.935285 331.287585 BFGS: 7 15:31:02 175.657084 302.233049 BFGS: 8 15:31:02 166.224405 281.446124 BFGS: 9 15:31:03 158.300419 264.645677 BFGS: 10 15:31:03 151.385753 250.392640 BFGS: 11 15:31:03 145.179771 237.882834 BFGS: 12 15:31:03 139.505984 226.646542 BFGS: 13 15:31:03 134.249996 216.394332 BFGS: 14 15:31:03 129.340122 206.939060 BFGS: 15 15:31:03 124.727145 198.155420 BFGS: 16 15:31:03 120.388506 189.985584 BFGS: 17 15:31:03 116.292263 182.353014 BFGS: 18 15:31:03 112.412113 175.190600 BFGS: 19 15:31:03 108.721888 168.434835 BFGS: 20 15:31:03 105.201256 162.033057 BFGS: 21 15:31:03 101.834763 155.943899 BFGS: 22 15:31:03 98.620146 150.166752 BFGS: 23 15:31:03 95.544989 144.673185 BFGS: 24 15:31:03 92.601311 139.450006 BFGS: 25 15:31:03 89.777160 134.471012 BFGS: 26 15:31:03 87.063204 129.711743 BFGS: 27 15:31:03 84.456164 125.160648 BFGS: 28 15:31:03 81.958485 120.818807 BFGS: 29 15:31:03 79.562020 116.669391 BFGS: 30 15:31:03 77.265889 112.712347 BFGS: 31 15:31:03 75.063681 108.931188 BFGS: 32 15:31:03 72.951858 105.321531 BFGS: 33 15:31:03 70.928924 101.878614 BFGS: 34 15:31:03 68.989304 98.592268 BFGS: 35 15:31:03 67.132696 95.465117 BFGS: 36 15:31:03 65.359831 92.496861 BFGS: 37 15:31:03 63.665075 89.674183 BFGS: 38 15:31:03 62.043454 86.985599 BFGS: 39 15:31:03 60.490537 84.421088 BFGS: 40 15:31:03 59.002297 81.972596 BFGS: 41 15:31:03 57.575254 79.632956 BFGS: 42 15:31:03 56.206303 77.395044 BFGS: 43 15:31:03 54.892391 75.252273 BFGS: 44 15:31:03 53.630697 73.198685 BFGS: 45 15:31:03 52.418396 71.229628 BFGS: 46 15:31:03 51.253232 69.340591 BFGS: 47 15:31:03 50.132820 67.526557 BFGS: 48 15:31:03 49.054750 65.783213 BFGS: 49 15:31:03 48.016065 64.107654 BFGS: 50 15:31:03 47.015291 62.499478 BFGS: 51 15:31:03 46.050268 60.954297 BFGS: 52 15:31:03 45.118983 59.467385 BFGS: 53 15:31:03 44.219096 58.034466 BFGS: 54 15:31:03 43.350483 56.657704 BFGS: 55 15:31:03 42.512176 55.334873 BFGS: 56 15:31:03 41.702072 54.061059 BFGS: 57 15:31:03 40.918115 52.831829 BFGS: 58 15:31:03 40.158436 51.643214 BFGS: 59 15:31:03 39.420755 50.490610 BFGS: 60 15:31:03 38.703315 49.371706 BFGS: 61 15:31:03 38.004062 48.282760 BFGS: 62 15:31:03 37.320972 47.220169 BFGS: 63 15:31:03 36.652140 46.180562 BFGS: 64 15:31:03 35.995712 45.160068 BFGS: 65 15:31:03 35.349893 44.155039 BFGS: 66 15:31:03 34.712948 43.162027 BFGS: 67 15:31:03 34.083190 42.178670 BFGS: 68 15:31:03 33.459112 41.201764 BFGS: 69 15:31:03 32.839231 40.228264 BFGS: 70 15:31:03 32.222139 39.255432 BFGS: 71 15:31:03 31.606526 38.280724 BFGS: 72 15:31:03 30.991142 37.301704 BFGS: 73 15:31:03 30.374752 36.315938 BFGS: 74 15:31:03 29.756088 35.320897 BFGS: 75 15:31:03 29.133813 34.313882 BFGS: 76 15:31:03 28.506490 33.291959 BFGS: 77 15:31:03 27.872561 32.251917 BFGS: 78 15:31:03 27.230310 31.190216 BFGS: 79 15:31:03 26.577928 30.103126 BFGS: 80 15:31:03 25.913446 28.986490 BFGS: 81 15:31:03 25.234785 27.835892 BFGS: 82 15:31:03 24.539804 26.646789 BFGS: 83 15:31:03 23.826402 25.414348 BFGS: 84 15:31:03 23.092584 24.135995 BFGS: 85 15:31:03 22.337154 22.809337 BFGS: 86 15:31:03 21.559218 21.432954 BFGS: 87 15:31:03 20.759050 20.007904 BFGS: 88 15:31:03 19.938196 18.538708 BFGS: 89 15:31:03 19.100148 17.034151 BFGS: 90 15:31:03 18.250856 15.508648 BFGS: 91 15:31:03 17.398706 13.982439 BFGS: 92 15:31:03 16.554163 12.480747 BFGS: 93 15:31:03 15.728875 11.031602 BFGS: 94 15:31:03 14.934336 9.662539 BFGS: 95 15:31:03 14.180427 8.396939 BFGS: 96 15:31:03 13.474253 7.251099 BFGS: 97 15:31:03 12.819615 6.232874 BFGS: 98 15:31:03 12.217158 5.342092 BFGS: 99 15:31:03 11.665027 4.572255 BFGS: 100 15:31:03 11.159722 3.912764 BFGS: 101 15:31:03 10.696893 3.352731 BFGS: 102 15:31:03 10.271961 3.142491 BFGS: 103 15:31:03 9.880460 2.962145 BFGS: 104 15:31:03 9.517404 2.810399 BFGS: 105 15:31:03 9.178965 2.677763 BFGS: 106 15:31:03 8.862086 2.560391 BFGS: 107 15:31:03 8.564192 2.455242 BFGS: 108 15:31:03 8.283130 2.359920 BFGS: 109 15:31:03 8.016879 2.276290 BFGS: 110 15:31:03 7.763795 2.199220 BFGS: 111 15:31:03 7.522641 2.127300 BFGS: 112 15:31:03 7.292386 2.059856 BFGS: 113 15:31:03 7.072180 1.996535 BFGS: 114 15:31:03 6.861298 1.936167 BFGS: 115 15:31:03 6.659077 1.882456 BFGS: 116 15:31:03 6.464614 1.834487 BFGS: 117 15:31:03 6.277358 1.788222 BFGS: 118 15:31:03 6.096941 1.743426 BFGS: 119 15:31:03 5.923049 1.699907 BFGS: 120 15:31:03 5.755407 1.657512 BFGS: 121 15:31:03 5.593778 1.616114 BFGS: 122 15:31:03 5.437953 1.575608 BFGS: 123 15:31:03 5.287746 1.535910 BFGS: 124 15:31:03 5.142992 1.496950 BFGS: 125 15:31:03 5.003542 1.458670 BFGS: 126 15:31:03 4.869259 1.421020 BFGS: 127 15:31:03 4.740018 1.383960 BFGS: 128 15:31:03 4.615705 1.347457 BFGS: 129 15:31:03 4.496211 1.311482 BFGS: 130 15:31:03 4.381434 1.276009 BFGS: 131 15:31:03 4.271277 1.241040 BFGS: 132 15:31:03 4.165389 1.206770 BFGS: 133 15:31:03 4.063497 1.172942 BFGS: 134 15:31:03 3.965520 1.139545 BFGS: 135 15:31:03 3.871380 1.106564 BFGS: 136 15:31:03 3.781002 1.073990 BFGS: 137 15:31:03 3.694290 1.042350 BFGS: 138 15:31:03 3.610995 1.011842 BFGS: 139 15:31:03 3.530991 0.981720 BFGS: 140 15:31:03 3.454201 0.952311 BFGS: 141 15:31:03 3.380217 0.925181 BFGS: 142 15:31:03 3.308686 0.902011 BFGS: 143 15:31:03 3.239277 0.880778 BFGS: 144 15:31:03 3.171920 0.859766 BFGS: 145 15:31:03 3.106557 0.838968 BFGS: 146 15:31:03 3.043132 0.818376 BFGS: 147 15:31:03 2.981588 0.797984 BFGS: 148 15:31:03 2.921871 0.777785 BFGS: 149 15:31:03 2.863926 0.757774 BFGS: 150 15:31:03 2.807700 0.737946 BFGS: 151 15:31:03 2.753141 0.718296 BFGS: 152 15:31:03 2.700196 0.698819 BFGS: 153 15:31:03 2.648816 0.679512 BFGS: 154 15:31:03 2.599241 0.660483 BFGS: 155 15:31:03 2.551413 0.641734 BFGS: 156 15:31:03 2.505250 0.623257 BFGS: 157 15:31:03 2.460512 0.605045 BFGS: 158 15:31:03 2.417031 0.588480 BFGS: 159 15:31:03 2.374507 0.573607 BFGS: 160 15:31:03 2.332842 0.558887 BFGS: 161 15:31:03 2.291990 0.544317 BFGS: 162 15:31:03 2.251816 0.529895 BFGS: 163 15:31:03 2.212227 0.515627 BFGS: 164 15:31:03 2.173185 0.501510 BFGS: 165 15:31:03 2.134653 0.487541 BFGS: 166 15:31:03 2.096597 0.473717 BFGS: 167 15:31:03 2.058987 0.460035 BFGS: 168 15:31:03 2.021793 0.446492 BFGS: 169 15:31:03 1.984987 0.436654 BFGS: 170 15:31:03 1.948573 0.433858 BFGS: 171 15:31:03 1.912565 0.430800 BFGS: 172 15:31:03 1.876947 0.427479 BFGS: 173 15:31:03 1.841708 0.423896 BFGS: 174 15:31:03 1.806836 0.420052 BFGS: 175 15:31:03 1.772326 0.415950 BFGS: 176 15:31:03 1.738171 0.411592 BFGS: 177 15:31:03 1.704370 0.406982 BFGS: 178 15:31:03 1.670924 0.402124 BFGS: 179 15:31:03 1.637836 0.397022 BFGS: 180 15:31:03 1.605111 0.391684 BFGS: 181 15:31:03 1.572758 0.386115 BFGS: 182 15:31:03 1.540787 0.380323 BFGS: 183 15:31:03 1.509211 0.374315 BFGS: 184 15:31:03 1.477853 0.368100 BFGS: 185 15:31:03 1.446488 0.361685 BFGS: 186 15:31:03 1.415140 0.355078 BFGS: 187 15:31:03 1.383840 0.348291 BFGS: 188 15:31:03 1.352614 0.341332 BFGS: 189 15:31:03 1.321497 0.334212 BFGS: 190 15:31:03 1.290519 0.326943 BFGS: 191 15:31:03 1.259645 0.320757 BFGS: 192 15:31:03 1.228771 0.314698 BFGS: 193 15:31:03 1.197932 0.308507 BFGS: 194 15:31:03 1.167169 0.302199 BFGS: 195 15:31:03 1.136526 0.295785 BFGS: 196 15:31:03 1.106043 0.289277 BFGS: 197 15:31:03 1.075767 0.282688 BFGS: 198 15:31:03 1.045740 0.276029 BFGS: 199 15:31:03 1.016007 0.269312 BFGS: 200 15:31:03 0.986614 0.262549 BFGS: 201 15:31:03 0.957606 0.255752 BFGS: 202 15:31:03 0.929028 0.248932 BFGS: 203 15:31:03 0.900926 0.242100 BFGS: 204 15:31:03 0.873344 0.235267 BFGS: 205 15:31:03 0.846328 0.228443 BFGS: 206 15:31:03 0.819923 0.221637 BFGS: 207 15:31:03 0.794171 0.214860 BFGS: 208 15:31:03 0.769118 0.208121 BFGS: 209 15:31:03 0.744804 0.201427 BFGS: 210 15:31:03 0.721273 0.194788 BFGS: 211 15:31:03 0.698564 0.188210 BFGS: 212 15:31:03 0.676718 0.181702 BFGS: 213 15:31:03 0.655772 0.175270 BFGS: 214 15:31:03 0.635766 0.168920 BFGS: 215 15:31:03 0.616733 0.162658 BFGS: 216 15:31:03 0.598708 0.156491 BFGS: 217 15:31:03 0.581724 0.150422 BFGS: 218 15:31:03 0.565810 0.144457 BFGS: 219 15:31:03 0.550995 0.138600 BFGS: 220 15:31:03 0.537304 0.132856 BFGS: 221 15:31:03 0.524760 0.127227 BFGS: 222 15:31:03 0.513367 0.122297 BFGS: 223 15:31:03 0.503088 0.123459 BFGS: 224 15:31:03 0.493927 0.124524 BFGS: 225 15:31:03 0.485881 0.125583 BFGS: 226 15:31:03 0.478805 0.127173 BFGS: 227 15:31:03 0.472615 0.128666 BFGS: 228 15:31:03 0.467321 0.132226 BFGS: 229 15:31:04 0.462893 0.152102 BFGS: 230 15:31:04 0.459280 0.172204 BFGS: 231 15:31:04 0.456407 0.192343 BFGS: 232 15:31:04 0.454150 0.212254 BFGS: 233 15:31:04 0.452318 0.231547 BFGS: 234 15:31:04 0.450628 0.249674 BFGS: 235 15:31:04 0.448751 0.266067 BFGS: 236 15:31:04 0.446445 0.280423 BFGS: 237 15:31:04 0.443605 0.292765 BFGS: 238 15:31:04 0.440230 0.303289 BFGS: 239 15:31:04 0.436360 0.312236 BFGS: 240 15:31:04 0.432050 0.319828 BFGS: 241 15:31:04 0.427355 0.326256 BFGS: 242 15:31:04 0.422323 0.331675 BFGS: 243 15:31:04 0.416998 0.336212 BFGS: 244 15:31:04 0.411416 0.339970 BFGS: 245 15:31:04 0.405609 0.343035 BFGS: 246 15:31:04 0.399604 0.345476 BFGS: 247 15:31:04 0.393426 0.347355 BFGS: 248 15:31:04 0.387096 0.348722 BFGS: 249 15:31:04 0.380634 0.349622 BFGS: 250 15:31:04 0.374057 0.350095 BFGS: 251 15:31:04 0.367382 0.350176 BFGS: 252 15:31:04 0.360623 0.349896 BFGS: 253 15:31:04 0.353794 0.349284 BFGS: 254 15:31:04 0.346909 0.348366 BFGS: 255 15:31:04 0.339978 0.347167 BFGS: 256 15:31:04 0.333014 0.345707 BFGS: 257 15:31:04 0.326027 0.344008 BFGS: 258 15:31:04 0.319026 0.342089 BFGS: 259 15:31:04 0.312020 0.339965 BFGS: 260 15:31:04 0.305019 0.337653 BFGS: 261 15:31:04 0.298029 0.335169 BFGS: 262 15:31:04 0.291058 0.332524 BFGS: 263 15:31:04 0.284113 0.329732 BFGS: 264 15:31:04 0.277199 0.326804 BFGS: 265 15:31:04 0.270323 0.323750 BFGS: 266 15:31:04 0.263489 0.320580 BFGS: 267 15:31:04 0.256704 0.317304 BFGS: 268 15:31:04 0.249970 0.313928 BFGS: 269 15:31:04 0.243292 0.310461 BFGS: 270 15:31:04 0.236673 0.306909 BFGS: 271 15:31:04 0.230118 0.303278 BFGS: 272 15:31:04 0.223629 0.299575 BFGS: 273 15:31:04 0.217209 0.295805 BFGS: 274 15:31:04 0.210861 0.291972 BFGS: 275 15:31:04 0.204587 0.288080 BFGS: 276 15:31:04 0.198389 0.284135 BFGS: 277 15:31:04 0.192270 0.280140 BFGS: 278 15:31:04 0.186231 0.276098 BFGS: 279 15:31:04 0.180274 0.272012 BFGS: 280 15:31:04 0.174400 0.267885 BFGS: 281 15:31:04 0.168612 0.263721 BFGS: 282 15:31:04 0.162909 0.259521 BFGS: 283 15:31:04 0.157295 0.255288 BFGS: 284 15:31:04 0.151769 0.251025 BFGS: 285 15:31:04 0.146332 0.246732 BFGS: 286 15:31:04 0.140987 0.242412 BFGS: 287 15:31:04 0.135732 0.238067 BFGS: 288 15:31:04 0.130571 0.233698 BFGS: 289 15:31:04 0.125502 0.229307 BFGS: 290 15:31:04 0.120527 0.224894 BFGS: 291 15:31:04 0.115647 0.220463 BFGS: 292 15:31:04 0.110862 0.216013 BFGS: 293 15:31:04 0.106173 0.211545 BFGS: 294 15:31:04 0.101580 0.207062 BFGS: 295 15:31:04 0.097084 0.202563 BFGS: 296 15:31:04 0.092685 0.198050 BFGS: 297 15:31:04 0.088384 0.193524 BFGS: 298 15:31:04 0.084182 0.188985 BFGS: 299 15:31:04 0.080077 0.184434 BFGS: 300 15:31:04 0.076072 0.179872 BFGS: 301 15:31:04 0.072166 0.175300 BFGS: 302 15:31:04 0.068360 0.170719 BFGS: 303 15:31:04 0.064654 0.166128 BFGS: 304 15:31:04 0.061048 0.161528 BFGS: 305 15:31:04 0.057543 0.156920 BFGS: 306 15:31:04 0.054138 0.152305 BFGS: 307 15:31:04 0.050835 0.147683 BFGS: 308 15:31:04 0.047633 0.143053 BFGS: 309 15:31:04 0.044533 0.138418 BFGS: 310 15:31:04 0.041535 0.133776 BFGS: 311 15:31:04 0.038639 0.129129 BFGS: 312 15:31:04 0.035845 0.124476 BFGS: 313 15:31:04 0.033154 0.119818 BFGS: 314 15:31:04 0.030566 0.115154 BFGS: 315 15:31:04 0.028081 0.110486 BFGS: 316 15:31:04 0.025699 0.105812 BFGS: 317 15:31:04 0.023421 0.101134 BFGS: 318 15:31:04 0.021247 0.096451 BFGS: 319 15:31:04 0.019177 0.091763 BFGS: 320 15:31:04 0.017210 0.087069 BFGS: 321 15:31:04 0.015349 0.082370 BFGS: 322 15:31:04 0.013592 0.077666 BFGS: 323 15:31:04 0.011940 0.072955 BFGS: 324 15:31:04 0.010393 0.068237 BFGS: 325 15:31:04 0.008951 0.063512 BFGS: 326 15:31:04 0.007616 0.058778 BFGS: 327 15:31:04 0.006386 0.054035 BFGS: 328 15:31:04 0.005263 0.049280 BFGS: 329 15:31:04 0.004247 0.044513 BFGS: 330 15:31:04 0.003338 0.039730 BFGS: 331 15:31:04 0.002536 0.034929 BFGS: 332 15:31:04 0.001843 0.030104 BFGS: 333 15:31:04 0.001260 0.025251 BFGS: 334 15:31:04 0.000786 0.020361 BFGS: 335 15:31:04 0.000422 0.014964 BFGS: 336 15:31:04 0.000170 0.009479 BFGS: 337 15:31:04 0.000031 0.004037 BFGS: 338 15:31:04 0.000000 0.000022 BFGS: 339 15:31:04 0.000000 0.000000 BFGS: 340 15:31:04 0.000000 0.000000 Minimization converged after 340 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.30411794 0. 0.92042013] [0.69588206 0. 0.07957987] [0.80411794 0.5 0.92042013] [0.19588206 0.5 0.07957987]] cellpar = Cell([[29.64945390622145, 1.5473385474099675e-17, 6.050001494698547], [-1.981594525275662e-17, 16.72634278464914, 1.4970442643569516e-16], [-14.34209612345156, 1.0222244751104859e-16, 7.671801940892212]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 15:31:05 463.458410 947.386446 BFGS: 1 15:31:05 311.396499 474.595528 BFGS: 2 15:31:05 299.905871 459.218555 BFGS: 3 15:31:05 285.311398 430.862110 BFGS: 4 15:31:05 270.894026 402.224747 BFGS: 5 15:31:05 257.393215 375.482922 BFGS: 6 15:31:05 246.252630 355.264528 BFGS: 7 15:31:05 236.154037 337.433156 BFGS: 8 15:31:05 226.751504 321.122703 BFGS: 9 15:31:05 217.901501 305.972344 BFGS: 10 15:31:05 209.526587 291.791581 BFGS: 11 15:31:05 201.629128 278.569315 BFGS: 12 15:31:05 194.133017 266.119125 BFGS: 13 15:31:05 187.028101 254.418194 BFGS: 14 15:31:05 180.364978 243.544327 BFGS: 15 15:31:05 174.104765 233.420275 BFGS: 16 15:31:05 168.209756 223.953277 BFGS: 17 15:31:05 162.641102 215.069273 BFGS: 18 15:31:05 157.388066 206.745505 BFGS: 19 15:31:05 152.426969 198.940412 BFGS: 20 15:31:05 147.738650 191.620991 BFGS: 21 15:31:05 143.305185 184.757904 BFGS: 22 15:31:05 139.108439 178.312013 BFGS: 23 15:31:05 135.129160 172.243948 BFGS: 24 15:31:05 131.350490 166.525178 BFGS: 25 15:31:05 127.765736 161.143137 BFGS: 26 15:31:05 124.360707 156.070112 BFGS: 27 15:31:05 121.129034 151.290357 BFGS: 28 15:31:05 118.062727 146.780321 BFGS: 29 15:31:05 115.155075 142.524421 BFGS: 30 15:31:05 112.408142 138.525730 BFGS: 31 15:31:05 109.813187 134.764097 BFGS: 32 15:31:05 107.361601 131.219654 BFGS: 33 15:31:05 105.044816 127.872269 BFGS: 34 15:31:05 102.854364 124.703120 BFGS: 35 15:31:05 100.781590 121.693960 BFGS: 36 15:31:05 98.817289 118.827996 BFGS: 37 15:31:05 96.951928 116.087582 BFGS: 38 15:31:05 95.175344 113.456077 BFGS: 39 15:31:05 93.479795 110.923266 BFGS: 40 15:31:05 91.853782 108.471060 BFGS: 41 15:31:05 90.286495 106.083140 BFGS: 42 15:31:05 88.767962 103.745552 BFGS: 43 15:31:05 87.290070 101.450133 BFGS: 44 15:31:05 85.846753 99.191036 BFGS: 45 15:31:05 84.433122 96.964348 BFGS: 46 15:31:05 83.043127 94.760705 BFGS: 47 15:31:05 81.672080 92.573430 BFGS: 48 15:31:05 80.315807 90.395412 BFGS: 49 15:31:05 78.971126 88.221366 BFGS: 50 15:31:05 77.635564 86.047691 BFGS: 51 15:31:05 76.308240 83.874942 BFGS: 52 15:31:05 74.987777 81.701811 BFGS: 53 15:31:05 73.673513 79.529818 BFGS: 54 15:31:05 72.365170 77.360103 BFGS: 55 15:31:05 71.063745 75.195286 BFGS: 56 15:31:05 69.771111 73.043337 BFGS: 57 15:31:05 68.487074 70.905018 BFGS: 58 15:31:05 67.209004 68.774783 BFGS: 59 15:31:05 65.933970 66.647905 BFGS: 60 15:31:05 64.659457 64.520630 BFGS: 61 15:31:05 63.381656 62.386011 BFGS: 62 15:31:05 62.097992 60.239283 BFGS: 63 15:31:05 60.803613 58.071304 BFGS: 64 15:31:05 59.493777 55.873666 BFGS: 65 15:31:06 58.162718 53.635690 BFGS: 66 15:31:06 56.802690 51.343353 BFGS: 67 15:31:06 55.404555 48.980424 BFGS: 68 15:31:06 53.957641 46.528413 BFGS: 69 15:31:06 52.449811 43.967046 BFGS: 70 15:31:06 50.868025 41.275850 BFGS: 71 15:31:06 49.199806 38.437585 BFGS: 72 15:31:06 47.436167 35.444837 BFGS: 73 15:31:06 45.576208 32.308802 BFGS: 74 15:31:06 43.632238 29.070905 BFGS: 75 15:31:06 41.633688 25.805628 BFGS: 76 15:31:06 39.624626 22.612461 BFGS: 77 15:31:06 37.653970 19.596461 BFGS: 78 15:31:06 35.764041 16.841195 BFGS: 79 15:31:06 33.980920 14.998187 BFGS: 80 15:31:06 32.391302 13.453516 BFGS: 81 15:31:06 31.005815 12.193462 BFGS: 82 15:31:06 29.783332 11.155687 BFGS: 83 15:31:06 28.691866 10.287978 BFGS: 84 15:31:06 27.706417 9.556474 BFGS: 85 15:31:06 26.808034 8.931340 BFGS: 86 15:31:06 25.981626 8.389380 BFGS: 87 15:31:06 25.215684 7.914224 BFGS: 88 15:31:06 24.501198 7.496072 BFGS: 89 15:31:06 23.830731 7.123320 BFGS: 90 15:31:06 23.198459 6.787565 BFGS: 91 15:31:06 22.599875 6.482714 BFGS: 92 15:31:06 22.031067 6.216626 BFGS: 93 15:31:06 21.488230 5.974403 BFGS: 94 15:31:06 20.968784 5.750844 BFGS: 95 15:31:06 20.470632 5.543359 BFGS: 96 15:31:06 19.992009 5.349808 BFGS: 97 15:31:06 19.531416 5.168413 BFGS: 98 15:31:06 19.087571 4.997681 BFGS: 99 15:31:06 18.659269 4.838073 BFGS: 100 15:31:06 18.245134 4.687540 BFGS: 101 15:31:06 17.844279 4.545551 BFGS: 102 15:31:06 17.455672 4.416172 BFGS: 103 15:31:06 17.078690 4.292647 BFGS: 104 15:31:06 16.712771 4.174398 BFGS: 105 15:31:06 16.357418 4.060921 BFGS: 106 15:31:06 16.012187 3.951781 BFGS: 107 15:31:06 15.676678 3.846597 BFGS: 108 15:31:06 15.350532 3.745034 BFGS: 109 15:31:06 15.033426 3.646797 BFGS: 110 15:31:06 14.724990 3.555321 BFGS: 111 15:31:06 14.424656 3.467186 BFGS: 112 15:31:06 14.132153 3.381639 BFGS: 113 15:31:06 13.847306 3.298505 BFGS: 114 15:31:06 13.569904 3.217619 BFGS: 115 15:31:06 13.299752 3.138835 BFGS: 116 15:31:06 13.036669 3.062020 BFGS: 117 15:31:06 12.780431 2.987648 BFGS: 118 15:31:06 12.530875 2.915114 BFGS: 119 15:31:06 12.287860 2.844247 BFGS: 120 15:31:06 12.051241 2.774956 BFGS: 121 15:31:06 11.820883 2.707158 BFGS: 122 15:31:06 11.596657 2.640778 BFGS: 123 15:31:06 11.378442 2.575747 BFGS: 124 15:31:06 11.166122 2.512001 BFGS: 125 15:31:06 10.959500 2.450778 BFGS: 126 15:31:06 10.758354 2.393312 BFGS: 127 15:31:06 10.562391 2.338253 BFGS: 128 15:31:06 10.371511 2.285269 BFGS: 129 15:31:06 10.185438 2.234761 BFGS: 130 15:31:06 10.004003 2.185175 BFGS: 131 15:31:06 9.827023 2.136727 BFGS: 132 15:31:06 9.654171 2.090465 BFGS: 133 15:31:06 9.485236 2.050555 BFGS: 134 15:31:06 9.319870 2.013480 BFGS: 135 15:31:06 9.157961 1.977080 BFGS: 136 15:31:06 8.999447 1.941328 BFGS: 137 15:31:06 8.844268 1.906200 BFGS: 138 15:31:06 8.692300 1.871689 BFGS: 139 15:31:06 8.543428 1.837749 BFGS: 140 15:31:06 8.397600 1.804357 BFGS: 141 15:31:06 8.254767 1.771495 BFGS: 142 15:31:06 8.114881 1.739144 BFGS: 143 15:31:06 7.977896 1.707285 BFGS: 144 15:31:06 7.843767 1.675903 BFGS: 145 15:31:06 7.712448 1.644979 BFGS: 146 15:31:06 7.583778 1.617543 BFGS: 147 15:31:06 7.457523 1.590858 BFGS: 148 15:31:06 7.333647 1.564502 BFGS: 149 15:31:06 7.212115 1.538463 BFGS: 150 15:31:06 7.092895 1.512729 BFGS: 151 15:31:06 6.975954 1.487291 BFGS: 152 15:31:06 6.861252 1.462264 BFGS: 153 15:31:06 6.748617 1.440287 BFGS: 154 15:31:06 6.637959 1.419004 BFGS: 155 15:31:06 6.529245 1.397984 BFGS: 156 15:31:06 6.422445 1.377217 BFGS: 157 15:31:06 6.317528 1.356694 BFGS: 158 15:31:06 6.214466 1.336405 BFGS: 159 15:31:06 6.113230 1.316340 BFGS: 160 15:31:06 6.013793 1.296493 BFGS: 161 15:31:06 5.916128 1.276855 BFGS: 162 15:31:06 5.820209 1.257417 BFGS: 163 15:31:06 5.726009 1.238173 BFGS: 164 15:31:06 5.633504 1.219116 BFGS: 165 15:31:06 5.542670 1.200239 BFGS: 166 15:31:06 5.453483 1.181535 BFGS: 167 15:31:06 5.365839 1.163422 BFGS: 168 15:31:06 5.279601 1.145511 BFGS: 169 15:31:06 5.194748 1.127750 BFGS: 170 15:31:06 5.111262 1.110133 BFGS: 171 15:31:06 5.029123 1.092656 BFGS: 172 15:31:06 4.948312 1.075314 BFGS: 173 15:31:06 4.868810 1.058103 BFGS: 174 15:31:06 4.790601 1.041019 BFGS: 175 15:31:06 4.713667 1.024057 BFGS: 176 15:31:06 4.637992 1.007215 BFGS: 177 15:31:06 4.563512 0.993502 BFGS: 178 15:31:06 4.490087 0.980778 BFGS: 179 15:31:06 4.417694 0.968100 BFGS: 180 15:31:06 4.346322 0.955466 BFGS: 181 15:31:06 4.275958 0.942873 BFGS: 182 15:31:06 4.206594 0.930322 BFGS: 183 15:31:06 4.138217 0.917811 BFGS: 184 15:31:06 4.070818 0.905339 BFGS: 185 15:31:06 4.004386 0.892905 BFGS: 186 15:31:06 3.938862 0.882680 BFGS: 187 15:31:06 3.874173 0.872592 BFGS: 188 15:31:06 3.810310 0.862531 BFGS: 189 15:31:06 3.747266 0.852496 BFGS: 190 15:31:06 3.685032 0.842486 BFGS: 191 15:31:06 3.623600 0.832503 BFGS: 192 15:31:06 3.562965 0.822544 BFGS: 193 15:31:06 3.503117 0.812611 BFGS: 194 15:31:06 3.444052 0.802703 BFGS: 195 15:31:06 3.385762 0.792821 BFGS: 196 15:31:06 3.328241 0.782965 BFGS: 197 15:31:06 3.271483 0.773134 BFGS: 198 15:31:06 3.215483 0.763330 BFGS: 199 15:31:06 3.160236 0.753553 BFGS: 200 15:31:06 3.105735 0.743804 BFGS: 201 15:31:06 3.051977 0.734083 BFGS: 202 15:31:06 2.998956 0.724391 BFGS: 203 15:31:06 2.946668 0.714728 BFGS: 204 15:31:06 2.895110 0.705096 BFGS: 205 15:31:06 2.844276 0.695496 BFGS: 206 15:31:06 2.794163 0.685927 BFGS: 207 15:31:06 2.744767 0.676392 BFGS: 208 15:31:06 2.696086 0.666891 BFGS: 209 15:31:06 2.648115 0.657425 BFGS: 210 15:31:06 2.600851 0.647996 BFGS: 211 15:31:06 2.554293 0.638604 BFGS: 212 15:31:06 2.508436 0.629249 BFGS: 213 15:31:06 2.463279 0.619935 BFGS: 214 15:31:06 2.418819 0.610660 BFGS: 215 15:31:06 2.375053 0.601427 BFGS: 216 15:31:06 2.331980 0.592237 BFGS: 217 15:31:06 2.289598 0.583090 BFGS: 218 15:31:06 2.247904 0.573988 BFGS: 219 15:31:06 2.206897 0.564932 BFGS: 220 15:31:06 2.166574 0.555922 BFGS: 221 15:31:06 2.126936 0.546960 BFGS: 222 15:31:06 2.087979 0.538046 BFGS: 223 15:31:06 2.049703 0.529182 BFGS: 224 15:31:06 2.012106 0.520369 BFGS: 225 15:31:06 1.975187 0.511607 BFGS: 226 15:31:06 1.938945 0.502897 BFGS: 227 15:31:06 1.903378 0.494241 BFGS: 228 15:31:06 1.868487 0.485638 BFGS: 229 15:31:06 1.834268 0.477090 BFGS: 230 15:31:06 1.800723 0.468598 BFGS: 231 15:31:06 1.767850 0.460162 BFGS: 232 15:31:06 1.735647 0.451782 BFGS: 233 15:31:06 1.704114 0.443460 BFGS: 234 15:31:06 1.673251 0.435196 BFGS: 235 15:31:06 1.643056 0.426991 BFGS: 236 15:31:06 1.613529 0.418844 BFGS: 237 15:31:06 1.584669 0.410757 BFGS: 238 15:31:06 1.556476 0.402730 BFGS: 239 15:31:06 1.528947 0.394763 BFGS: 240 15:31:06 1.502084 0.386856 BFGS: 241 15:31:06 1.475866 0.379094 BFGS: 242 15:31:06 1.450161 0.371495 BFGS: 243 15:31:06 1.424942 0.363958 BFGS: 244 15:31:06 1.400164 0.356639 BFGS: 245 15:31:06 1.375748 0.349400 BFGS: 246 15:31:06 1.351693 0.342216 BFGS: 247 15:31:06 1.328002 0.335088 BFGS: 248 15:31:06 1.304675 0.328017 BFGS: 249 15:31:06 1.281713 0.321002 BFGS: 250 15:31:06 1.259117 0.314209 BFGS: 251 15:31:06 1.236791 0.309217 BFGS: 252 15:31:06 1.214672 0.304266 BFGS: 253 15:31:06 1.192764 0.299353 BFGS: 254 15:31:06 1.171070 0.294480 BFGS: 255 15:31:06 1.149591 0.289646 BFGS: 256 15:31:06 1.128331 0.284853 BFGS: 257 15:31:06 1.107293 0.280099 BFGS: 258 15:31:06 1.086479 0.275385 BFGS: 259 15:31:06 1.065891 0.270710 BFGS: 260 15:31:07 1.045533 0.266076 BFGS: 261 15:31:07 1.025399 0.262074 BFGS: 262 15:31:07 1.005442 0.258802 BFGS: 263 15:31:07 0.985651 0.255555 BFGS: 264 15:31:07 0.966030 0.252334 BFGS: 265 15:31:07 0.946581 0.249138 BFGS: 266 15:31:07 0.927308 0.245969 BFGS: 267 15:31:07 0.908212 0.242826 BFGS: 268 15:31:07 0.889296 0.239708 BFGS: 269 15:31:07 0.870562 0.236617 BFGS: 270 15:31:07 0.852014 0.233551 BFGS: 271 15:31:07 0.833652 0.230511 BFGS: 272 15:31:07 0.815481 0.227497 BFGS: 273 15:31:07 0.797501 0.224508 BFGS: 274 15:31:07 0.779715 0.221545 BFGS: 275 15:31:07 0.762125 0.218606 BFGS: 276 15:31:07 0.744733 0.215693 BFGS: 277 15:31:07 0.727541 0.212805 BFGS: 278 15:31:07 0.710552 0.209941 BFGS: 279 15:31:07 0.693766 0.207101 BFGS: 280 15:31:07 0.677187 0.204286 BFGS: 281 15:31:07 0.660815 0.201494 BFGS: 282 15:31:07 0.644653 0.198726 BFGS: 283 15:31:07 0.628703 0.195981 BFGS: 284 15:31:07 0.612965 0.193258 BFGS: 285 15:31:07 0.597442 0.190559 BFGS: 286 15:31:07 0.582136 0.187881 BFGS: 287 15:31:07 0.567047 0.185226 BFGS: 288 15:31:07 0.552177 0.182592 BFGS: 289 15:31:07 0.537529 0.179979 BFGS: 290 15:31:07 0.523103 0.177387 BFGS: 291 15:31:07 0.508901 0.174815 BFGS: 292 15:31:07 0.494923 0.172264 BFGS: 293 15:31:07 0.481173 0.169732 BFGS: 294 15:31:07 0.467650 0.167219 BFGS: 295 15:31:07 0.454356 0.165161 BFGS: 296 15:31:07 0.441292 0.163932 BFGS: 297 15:31:07 0.428460 0.162695 BFGS: 298 15:31:07 0.415861 0.161448 BFGS: 299 15:31:07 0.403495 0.160191 BFGS: 300 15:31:07 0.391365 0.158925 BFGS: 301 15:31:07 0.379470 0.157648 BFGS: 302 15:31:07 0.367812 0.156361 BFGS: 303 15:31:07 0.356393 0.155062 BFGS: 304 15:31:07 0.345212 0.153753 BFGS: 305 15:31:07 0.334272 0.152432 BFGS: 306 15:31:07 0.323573 0.151099 BFGS: 307 15:31:07 0.313115 0.149753 BFGS: 308 15:31:07 0.302900 0.148396 BFGS: 309 15:31:07 0.292929 0.147026 BFGS: 310 15:31:07 0.283203 0.145644 BFGS: 311 15:31:07 0.273722 0.144248 BFGS: 312 15:31:07 0.264487 0.142839 BFGS: 313 15:31:07 0.255498 0.141417 BFGS: 314 15:31:07 0.246758 0.139982 BFGS: 315 15:31:07 0.238266 0.138532 BFGS: 316 15:31:07 0.230023 0.137069 BFGS: 317 15:31:07 0.222031 0.135593 BFGS: 318 15:31:07 0.214288 0.134102 BFGS: 319 15:31:07 0.206797 0.132596 BFGS: 320 15:31:07 0.199558 0.131077 BFGS: 321 15:31:07 0.192571 0.129543 BFGS: 322 15:31:07 0.185838 0.127995 BFGS: 323 15:31:07 0.179358 0.126432 BFGS: 324 15:31:07 0.173132 0.124855 BFGS: 325 15:31:07 0.167161 0.123263 BFGS: 326 15:31:07 0.161445 0.121656 BFGS: 327 15:31:07 0.155985 0.120034 BFGS: 328 15:31:07 0.150782 0.118398 BFGS: 329 15:31:07 0.145835 0.116747 BFGS: 330 15:31:07 0.141146 0.115081 BFGS: 331 15:31:07 0.136713 0.113400 BFGS: 332 15:31:07 0.132539 0.111704 BFGS: 333 15:31:07 0.128589 0.110219 BFGS: 334 15:31:07 0.124791 0.108796 BFGS: 335 15:31:07 0.121144 0.107371 BFGS: 336 15:31:07 0.117646 0.105944 BFGS: 337 15:31:07 0.114299 0.104515 BFGS: 338 15:31:07 0.111077 0.103147 BFGS: 339 15:31:07 0.107906 0.101809 BFGS: 340 15:31:07 0.104784 0.100475 BFGS: 341 15:31:07 0.101710 0.099144 BFGS: 342 15:31:07 0.098685 0.097816 BFGS: 343 15:31:07 0.095709 0.096491 BFGS: 344 15:31:07 0.092784 0.095170 BFGS: 345 15:31:07 0.089909 0.093852 BFGS: 346 15:31:07 0.087086 0.092537 BFGS: 347 15:31:07 0.084315 0.091226 BFGS: 348 15:31:07 0.081596 0.089918 BFGS: 349 15:31:07 0.078930 0.088614 BFGS: 350 15:31:07 0.076318 0.087313 BFGS: 351 15:31:07 0.073760 0.086016 BFGS: 352 15:31:07 0.071257 0.084722 BFGS: 353 15:31:07 0.068809 0.083431 BFGS: 354 15:31:07 0.066418 0.082144 BFGS: 355 15:31:07 0.064083 0.080861 BFGS: 356 15:31:07 0.061806 0.079581 BFGS: 357 15:31:07 0.059588 0.078304 BFGS: 358 15:31:07 0.057428 0.077031 BFGS: 359 15:31:07 0.055328 0.075761 BFGS: 360 15:31:07 0.053288 0.074495 BFGS: 361 15:31:07 0.051309 0.073233 BFGS: 362 15:31:07 0.049391 0.071974 BFGS: 363 15:31:07 0.047536 0.070718 BFGS: 364 15:31:07 0.045744 0.069465 BFGS: 365 15:31:07 0.044016 0.068216 BFGS: 366 15:31:07 0.042353 0.066970 BFGS: 367 15:31:07 0.040755 0.065728 BFGS: 368 15:31:07 0.039223 0.064489 BFGS: 369 15:31:07 0.037758 0.063253 BFGS: 370 15:31:07 0.036360 0.062019 BFGS: 371 15:31:07 0.035030 0.060789 BFGS: 372 15:31:07 0.033770 0.059562 BFGS: 373 15:31:07 0.032579 0.058338 BFGS: 374 15:31:07 0.031447 0.057263 BFGS: 375 15:31:07 0.030349 0.056238 BFGS: 376 15:31:07 0.029285 0.055223 BFGS: 377 15:31:07 0.028256 0.054217 BFGS: 378 15:31:07 0.027261 0.053221 BFGS: 379 15:31:07 0.026301 0.052234 BFGS: 380 15:31:07 0.025378 0.051257 BFGS: 381 15:31:07 0.024491 0.050288 BFGS: 382 15:31:07 0.023637 0.049330 BFGS: 383 15:31:07 0.022802 0.048379 BFGS: 384 15:31:07 0.021983 0.047431 BFGS: 385 15:31:07 0.021179 0.046488 BFGS: 386 15:31:07 0.020392 0.045548 BFGS: 387 15:31:07 0.019620 0.044613 BFGS: 388 15:31:07 0.018865 0.043681 BFGS: 389 15:31:07 0.018125 0.042753 BFGS: 390 15:31:07 0.017401 0.041829 BFGS: 391 15:31:07 0.016693 0.040909 BFGS: 392 15:31:07 0.016000 0.039993 BFGS: 393 15:31:07 0.015323 0.039081 BFGS: 394 15:31:07 0.014662 0.038172 BFGS: 395 15:31:07 0.014015 0.037267 BFGS: 396 15:31:07 0.013385 0.036366 BFGS: 397 15:31:07 0.012769 0.035469 BFGS: 398 15:31:07 0.012169 0.034575 BFGS: 399 15:31:07 0.011584 0.033685 BFGS: 400 15:31:07 0.011014 0.032799 BFGS: 401 15:31:07 0.010459 0.031916 BFGS: 402 15:31:07 0.009920 0.031037 BFGS: 403 15:31:07 0.009395 0.030162 BFGS: 404 15:31:07 0.008885 0.029290 BFGS: 405 15:31:07 0.008390 0.028422 BFGS: 406 15:31:07 0.007910 0.027557 BFGS: 407 15:31:07 0.007444 0.026696 BFGS: 408 15:31:07 0.006994 0.025839 BFGS: 409 15:31:07 0.006558 0.024984 BFGS: 410 15:31:07 0.006136 0.024134 BFGS: 411 15:31:07 0.005729 0.023287 BFGS: 412 15:31:07 0.005336 0.022443 BFGS: 413 15:31:07 0.004958 0.021603 BFGS: 414 15:31:07 0.004594 0.020766 BFGS: 415 15:31:07 0.004245 0.019932 BFGS: 416 15:31:07 0.003910 0.019102 BFGS: 417 15:31:07 0.003589 0.018275 BFGS: 418 15:31:07 0.003282 0.017452 BFGS: 419 15:31:07 0.002989 0.016632 BFGS: 420 15:31:07 0.002710 0.015815 BFGS: 421 15:31:07 0.002445 0.015001 BFGS: 422 15:31:07 0.002194 0.014191 BFGS: 423 15:31:07 0.001957 0.013384 BFGS: 424 15:31:07 0.001734 0.012580 BFGS: 425 15:31:07 0.001525 0.011780 BFGS: 426 15:31:07 0.001329 0.010982 BFGS: 427 15:31:07 0.001147 0.010188 BFGS: 428 15:31:07 0.000978 0.009397 BFGS: 429 15:31:07 0.000823 0.008609 BFGS: 430 15:31:07 0.000682 0.007825 BFGS: 431 15:31:07 0.000554 0.007043 BFGS: 432 15:31:07 0.000440 0.006264 BFGS: 433 15:31:07 0.000338 0.005489 BFGS: 434 15:31:07 0.000251 0.004717 BFGS: 435 15:31:07 0.000176 0.003947 BFGS: 436 15:31:07 0.000115 0.003181 BFGS: 437 15:31:07 0.000066 0.002418 BFGS: 438 15:31:07 0.000031 0.001658 BFGS: 439 15:31:07 0.000009 0.000901 BFGS: 440 15:31:07 0.000000 0.000146 BFGS: 441 15:31:07 0.000000 0.000000 BFGS: 442 15:31:07 0.000000 0.000000 Minimization converged after 442 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.489403005609931e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.30339458 0. 0.03691941] [0.69660542 0. 0.96308059] [0.80339458 0.5 0.03691941] [0.19660542 0.5 0.96308059]] cellpar = Cell([[21.252269972678974, -8.94395390455624e-17, -7.680031700087986], [1.4236444573996107e-16, 24.177408248814444, 2.6665837502353836e-17], [-19.792785541863676, 1.0786637312626737e-16, 17.57295367284942]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.41807453e-15 -2.92529004e-48 -2.48940301e-13 -5.20451008e-31 -3.67257008e-14 -7.67811720e-32] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1