element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 16:07:39 -149.802522 4.8140 BFGS: 1 16:07:39 -151.116606 3.9716 BFGS: 2 16:07:39 -151.894887 4.1762 BFGS: 3 16:07:39 -152.451590 4.0640 BFGS: 4 16:07:39 -152.942871 3.6398 BFGS: 5 16:07:39 -153.380399 2.7649 BFGS: 6 16:07:39 -153.749380 1.6766 BFGS: 7 16:07:39 -154.062653 1.5244 BFGS: 8 16:07:39 -154.371033 1.5475 BFGS: 9 16:07:39 -154.625285 1.5236 BFGS: 10 16:07:39 -154.837257 1.4103 BFGS: 11 16:07:39 -155.012920 1.2074 BFGS: 12 16:07:39 -155.162977 0.8898 BFGS: 13 16:07:39 -155.286310 0.6883 BFGS: 14 16:07:39 -155.369851 0.5928 BFGS: 15 16:07:39 -155.449241 0.6234 BFGS: 16 16:07:39 -155.533674 0.6601 BFGS: 17 16:07:39 -155.611390 0.6607 BFGS: 18 16:07:39 -155.674812 0.6309 BFGS: 19 16:07:39 -155.738650 0.6008 BFGS: 20 16:07:39 -155.806146 0.5912 BFGS: 21 16:07:39 -155.875321 0.7585 BFGS: 22 16:07:39 -155.940756 0.8853 BFGS: 23 16:07:39 -156.003510 0.9730 BFGS: 24 16:07:39 -156.062302 1.0314 BFGS: 25 16:07:39 -156.119570 1.0673 BFGS: 26 16:07:39 -156.175993 1.0800 BFGS: 27 16:07:39 -156.231887 1.0728 BFGS: 28 16:07:39 -156.286750 1.0458 BFGS: 29 16:07:39 -156.339129 1.0032 BFGS: 30 16:07:39 -156.388979 0.9448 BFGS: 31 16:07:39 -156.435732 0.8763 BFGS: 32 16:07:39 -156.479675 0.7959 BFGS: 33 16:07:39 -156.520280 0.7086 BFGS: 34 16:07:39 -156.557990 0.6135 BFGS: 35 16:07:39 -156.592445 0.5123 BFGS: 36 16:07:39 -156.624394 0.4280 BFGS: 37 16:07:39 -156.653472 0.4126 BFGS: 38 16:07:39 -156.680753 0.3972 BFGS: 39 16:07:39 -156.705997 0.3803 BFGS: 40 16:07:39 -156.730711 0.3635 BFGS: 41 16:07:39 -156.754812 0.3496 BFGS: 42 16:07:39 -156.779751 0.3552 BFGS: 43 16:07:39 -156.805679 0.3643 BFGS: 44 16:07:39 -156.833260 0.4314 BFGS: 45 16:07:39 -156.862520 0.5610 BFGS: 46 16:07:39 -156.893510 0.7177 BFGS: 47 16:07:39 -156.924566 0.8851 BFGS: 48 16:07:39 -156.955916 1.0580 BFGS: 49 16:07:39 -156.986972 1.2329 BFGS: 50 16:07:39 -157.017572 1.4077 BFGS: 51 16:07:39 -157.047627 1.5798 BFGS: 52 16:07:39 -157.076869 1.7460 BFGS: 53 16:07:39 -157.105148 1.9032 BFGS: 54 16:07:39 -157.131993 2.0480 BFGS: 55 16:07:39 -157.157033 2.1774 BFGS: 56 16:07:39 -157.179878 2.2892 BFGS: 57 16:07:39 -157.199951 2.3799 BFGS: 58 16:07:39 -157.216811 2.4490 BFGS: 59 16:07:39 -157.230646 2.5087 BFGS: 60 16:07:39 -157.239513 2.5579 BFGS: 61 16:07:39 -157.250848 2.6105 BFGS: 62 16:07:39 -157.257232 2.5841 BFGS: 63 16:07:39 -157.263654 2.4907 BFGS: 64 16:07:39 -157.270324 2.3666 BFGS: 65 16:07:39 -157.278603 2.2473 BFGS: 66 16:07:39 -157.285767 2.2258 BFGS: 67 16:07:39 -157.292673 2.2995 BFGS: 68 16:07:39 -157.298165 2.4130 BFGS: 69 16:07:39 -157.303450 2.5283 BFGS: 70 16:07:39 -157.308334 2.5830 BFGS: 71 16:07:39 -157.311638 2.5641 BFGS: 72 16:07:39 -157.313583 2.5149 BFGS: 73 16:07:39 -157.315277 2.4743 BFGS: 74 16:07:39 -157.316800 2.4548 BFGS: 75 16:07:39 -157.318107 2.4758 BFGS: 76 16:07:39 -157.319162 2.5034 BFGS: 77 16:07:39 -157.320145 2.5458 BFGS: 78 16:07:39 -157.321240 2.5626 BFGS: 79 16:07:39 -157.322620 2.5641 BFGS: 80 16:07:39 -157.324174 2.5367 BFGS: 81 16:07:39 -157.325692 2.5010 BFGS: 82 16:07:39 -157.327099 2.4742 BFGS: 83 16:07:39 -157.328436 2.4649 BFGS: 84 16:07:39 -157.329752 2.4716 BFGS: 85 16:07:39 -157.330944 2.4830 BFGS: 86 16:07:39 -157.331876 2.4867 BFGS: 87 16:07:39 -157.332625 2.4760 BFGS: 88 16:07:39 -157.333370 2.4551 BFGS: 89 16:07:39 -157.334203 2.4303 BFGS: 90 16:07:39 -157.335095 2.4145 BFGS: 91 16:07:39 -157.335912 2.4189 BFGS: 92 16:07:39 -157.336552 2.4412 BFGS: 93 16:07:39 -157.337047 2.4679 BFGS: 94 16:07:39 -157.337479 2.4879 BFGS: 95 16:07:39 -157.337899 2.4949 BFGS: 96 16:07:39 -157.338347 2.4863 BFGS: 97 16:07:39 -157.338846 2.4652 BFGS: 98 16:07:39 -157.339406 2.4382 BFGS: 99 16:07:39 -157.339997 2.4162 BFGS: 100 16:07:39 -157.340561 2.4079 BFGS: 101 16:07:39 -157.341031 2.4154 BFGS: 102 16:07:39 -157.341382 2.4295 BFGS: 103 16:07:39 -157.341648 2.4404 BFGS: 104 16:07:39 -157.341891 2.4425 BFGS: 105 16:07:39 -157.342145 2.4354 BFGS: 106 16:07:39 -157.342398 2.4199 BFGS: 107 16:07:40 -157.342614 2.4041 BFGS: 108 16:07:40 -157.342787 2.3933 BFGS: 109 16:07:40 -157.342949 2.3891 BFGS: 110 16:07:40 -157.343140 2.3883 BFGS: 111 16:07:40 -157.343363 2.3904 BFGS: 112 16:07:40 -157.343579 2.3908 BFGS: 113 16:07:40 -157.343752 2.3891 BFGS: 114 16:07:40 -157.343898 2.3841 BFGS: 115 16:07:40 -157.344065 2.3783 BFGS: 116 16:07:40 -157.344280 2.3714 BFGS: 117 16:07:40 -157.344536 2.3677 BFGS: 118 16:07:40 -157.344784 2.3680 BFGS: 119 16:07:40 -157.344979 2.3734 BFGS: 120 16:07:40 -157.345125 2.3789 BFGS: 121 16:07:40 -157.345256 2.3841 BFGS: 122 16:07:40 -157.345400 2.3871 BFGS: 123 16:07:40 -157.345574 2.3890 BFGS: 124 16:07:40 -157.345783 2.3890 BFGS: 125 16:07:40 -157.346021 2.3896 BFGS: 126 16:07:40 -157.346292 2.3907 BFGS: 127 16:07:40 -157.346628 2.3946 BFGS: 128 16:07:40 -157.347082 2.4005 BFGS: 129 16:07:40 -157.347699 2.4084 BFGS: 130 16:07:40 -157.348459 2.4134 BFGS: 131 16:07:40 -157.349303 2.4115 BFGS: 132 16:07:40 -157.350233 2.3989 BFGS: 133 16:07:40 -157.351327 2.3760 BFGS: 134 16:07:40 -157.352665 2.3443 BFGS: 135 16:07:40 -157.354119 2.3156 BFGS: 136 16:07:40 -157.355661 2.2952 BFGS: 137 16:07:40 -157.357266 2.2840 BFGS: 138 16:07:40 -157.358904 2.2803 BFGS: 139 16:07:40 -157.360535 2.2822 BFGS: 140 16:07:40 -157.362155 2.2879 BFGS: 141 16:07:40 -157.363747 2.2964 BFGS: 142 16:07:40 -157.365300 2.3067 BFGS: 143 16:07:40 -157.366805 2.3182 BFGS: 144 16:07:40 -157.368261 2.3302 BFGS: 145 16:07:40 -157.369668 2.3423 BFGS: 146 16:07:40 -157.371031 2.3542 BFGS: 147 16:07:40 -157.372356 2.3656 BFGS: 148 16:07:40 -157.373652 2.3764 BFGS: 149 16:07:40 -157.374926 2.3865 BFGS: 150 16:07:40 -157.376185 2.3957 BFGS: 151 16:07:40 -157.377437 2.4040 BFGS: 152 16:07:40 -157.378687 2.4115 BFGS: 153 16:07:40 -157.379941 2.4181 BFGS: 154 16:07:40 -157.381204 2.4240 BFGS: 155 16:07:40 -157.382479 2.4292 BFGS: 156 16:07:40 -157.383768 2.4337 BFGS: 157 16:07:40 -157.385073 2.4377 BFGS: 158 16:07:40 -157.386395 2.4411 BFGS: 159 16:07:40 -157.387734 2.4441 BFGS: 160 16:07:40 -157.389089 2.4467 BFGS: 161 16:07:40 -157.390462 2.4490 BFGS: 162 16:07:40 -157.391850 2.4510 BFGS: 163 16:07:40 -157.393252 2.4528 BFGS: 164 16:07:40 -157.394666 2.4543 BFGS: 165 16:07:40 -157.396093 2.4557 BFGS: 166 16:07:40 -157.397528 2.4569 BFGS: 167 16:07:40 -157.398972 2.4581 BFGS: 168 16:07:40 -157.400420 2.4591 BFGS: 169 16:07:40 -157.401870 2.4601 BFGS: 170 16:07:40 -157.403321 2.4610 BFGS: 171 16:07:40 -157.404766 2.4619 BFGS: 172 16:07:40 -157.406203 2.4627 BFGS: 173 16:07:40 -157.407628 2.4634 BFGS: 174 16:07:40 -157.409041 2.4641 BFGS: 175 16:07:40 -157.410436 2.4648 BFGS: 176 16:07:40 -157.411811 2.4656 BFGS: 177 16:07:40 -157.413161 2.4663 BFGS: 178 16:07:40 -157.414483 2.4670 BFGS: 179 16:07:40 -157.415769 2.4678 BFGS: 180 16:07:40 -157.417017 2.4686 BFGS: 181 16:07:40 -157.418218 2.4695 BFGS: 182 16:07:40 -157.419369 2.4704 BFGS: 183 16:07:40 -157.420462 2.4713 BFGS: 184 16:07:40 -157.421493 2.4722 BFGS: 185 16:07:40 -157.422453 2.4732 BFGS: 186 16:07:40 -157.423336 2.4742 BFGS: 187 16:07:40 -157.424127 2.4753 BFGS: 188 16:07:40 -157.424818 2.4765 BFGS: 189 16:07:40 -157.425388 2.4776 BFGS: 190 16:07:40 -157.425829 2.4789 BFGS: 191 16:07:40 -157.426078 2.4796 BFGS: 192 16:07:40 -157.426229 2.4799 BFGS: 193 16:07:40 -157.426528 2.4792 BFGS: 194 16:07:40 -157.426645 2.4805 BFGS: 195 16:07:40 -157.426737 2.4804 BFGS: 196 16:07:40 -157.426792 2.4814 BFGS: 197 16:07:40 -157.426967 2.4846 BFGS: 198 16:07:40 -157.427269 2.4889 BFGS: 199 16:07:40 -157.427913 2.4954 BFGS: 200 16:07:40 -157.428931 2.5004 BFGS: 201 16:07:40 -157.430352 2.4992 BFGS: 202 16:07:40 -157.431602 2.4920 BFGS: 203 16:07:40 -157.432908 2.4819 BFGS: 204 16:07:40 -157.434309 2.4710 BFGS: 205 16:07:40 -157.435793 2.4603 BFGS: 206 16:07:40 -157.437340 2.4505 BFGS: 207 16:07:40 -157.438931 2.4416 BFGS: 208 16:07:40 -157.440553 2.4338 BFGS: 209 16:07:40 -157.442199 2.4269 BFGS: 210 16:07:40 -157.443863 2.4208 BFGS: 211 16:07:40 -157.445543 2.4153 BFGS: 212 16:07:40 -157.447232 2.4105 BFGS: 213 16:07:40 -157.448930 2.4062 BFGS: 214 16:07:40 -157.450635 2.4024 BFGS: 215 16:07:40 -157.452345 2.3989 BFGS: 216 16:07:40 -157.454059 2.3959 BFGS: 217 16:07:40 -157.455775 2.3932 BFGS: 218 16:07:40 -157.457493 2.3908 BFGS: 219 16:07:40 -157.459211 2.3887 BFGS: 220 16:07:40 -157.460928 2.3869 BFGS: 221 16:07:40 -157.462642 2.3853 BFGS: 222 16:07:40 -157.464349 2.3838 BFGS: 223 16:07:40 -157.466050 2.3823 BFGS: 224 16:07:40 -157.467741 2.3810 BFGS: 225 16:07:40 -157.469423 2.3797 BFGS: 226 16:07:40 -157.471094 2.3784 BFGS: 227 16:07:40 -157.472757 2.3769 BFGS: 228 16:07:40 -157.474411 2.3754 BFGS: 229 16:07:40 -157.476059 2.3737 BFGS: 230 16:07:40 -157.477698 2.3718 BFGS: 231 16:07:40 -157.479331 2.3697 BFGS: 232 16:07:40 -157.480962 2.3674 BFGS: 233 16:07:40 -157.483121 2.3597 BFGS: 234 16:07:40 -157.485492 2.3654 BFGS: 235 16:07:40 -157.487284 2.3706 BFGS: 236 16:07:40 -157.489081 2.3746 BFGS: 237 16:07:40 -157.490890 2.3783 BFGS: 238 16:07:40 -157.492684 2.3816 BFGS: 239 16:07:40 -157.494512 2.3850 BFGS: 240 16:07:40 -157.496337 2.3886 BFGS: 241 16:07:40 -157.498173 2.3925 BFGS: 242 16:07:40 -157.500002 2.3967 BFGS: 243 16:07:40 -157.501822 2.4014 BFGS: 244 16:07:40 -157.503605 2.4067 BFGS: 245 16:07:40 -157.505312 2.4129 BFGS: 246 16:07:40 -157.506847 2.4198 BFGS: 247 16:07:40 -157.508987 2.4199 BFGS: 248 16:07:40 -157.510846 2.4251 BFGS: 249 16:07:40 -157.512970 2.4322 BFGS: 250 16:07:40 -157.515013 2.4379 BFGS: 251 16:07:40 -157.517364 2.4454 BFGS: 252 16:07:40 -157.519573 2.4524 BFGS: 253 16:07:40 -157.522087 2.4615 BFGS: 254 16:07:40 -157.524406 2.4694 BFGS: 255 16:07:40 -157.527066 2.4798 BFGS: 256 16:07:40 -157.529487 2.4883 BFGS: 257 16:07:40 -157.532280 2.4991 BFGS: 258 16:07:40 -157.534849 2.5080 BFGS: 259 16:07:40 -157.537796 2.5187 BFGS: 260 16:07:40 -157.540582 2.5275 BFGS: 261 16:07:40 -157.543784 2.5380 BFGS: 262 16:07:40 -157.546882 2.5468 BFGS: 263 16:07:40 -157.550448 2.5565 BFGS: 264 16:07:40 -157.553959 2.5646 BFGS: 265 16:07:40 -157.558042 2.5733 BFGS: 266 16:07:40 -157.562067 2.5800 BFGS: 267 16:07:40 -157.566963 2.5866 BFGS: 268 16:07:40 -157.571684 2.5911 BFGS: 269 16:07:40 -157.577993 2.5926 BFGS: 270 16:07:40 -157.583495 2.5922 BFGS: 271 16:07:40 -157.590057 2.5782 BFGS: 272 16:07:40 -157.595134 2.5712 BFGS: 273 16:07:40 -157.599146 2.5543 BFGS: 274 16:07:40 -157.602968 2.5431 BFGS: 275 16:07:40 -157.606298 2.5304 BFGS: 276 16:07:40 -157.609143 2.5204 BFGS: 277 16:07:40 -157.611918 2.5102 BFGS: 278 16:07:40 -157.614468 2.5013 BFGS: 279 16:07:40 -157.616958 2.4926 BFGS: 280 16:07:40 -157.619321 2.4846 BFGS: 281 16:07:40 -157.621620 2.4769 BFGS: 282 16:07:40 -157.623830 2.4696 BFGS: 283 16:07:40 -157.625971 2.4626 BFGS: 284 16:07:40 -157.628036 2.4560 BFGS: 285 16:07:40 -157.630033 2.4495 BFGS: 286 16:07:40 -157.631961 2.4434 BFGS: 287 16:07:40 -157.633824 2.4375 BFGS: 288 16:07:40 -157.635623 2.4319 BFGS: 289 16:07:40 -157.637361 2.4265 BFGS: 290 16:07:40 -157.639041 2.4213 BFGS: 291 16:07:40 -157.640667 2.4164 BFGS: 292 16:07:40 -157.642241 2.4117 BFGS: 293 16:07:40 -157.643766 2.4072 BFGS: 294 16:07:40 -157.645248 2.4029 BFGS: 295 16:07:40 -157.646688 2.3989 BFGS: 296 16:07:40 -157.648091 2.3950 BFGS: 297 16:07:40 -157.649461 2.3913 BFGS: 298 16:07:40 -157.650802 2.3879 BFGS: 299 16:07:40 -157.652118 2.3846 BFGS: 300 16:07:40 -157.653413 2.3814 BFGS: 301 16:07:40 -157.654692 2.3784 BFGS: 302 16:07:41 -157.655959 2.3756 BFGS: 303 16:07:41 -157.657217 2.3728 BFGS: 304 16:07:41 -157.658470 2.3702 BFGS: 305 16:07:41 -157.659721 2.3676 BFGS: 306 16:07:41 -157.660974 2.3651 BFGS: 307 16:07:41 -157.662231 2.3626 BFGS: 308 16:07:41 -157.663494 2.3601 BFGS: 309 16:07:41 -157.664765 2.3575 BFGS: 310 16:07:41 -157.666047 2.3550 BFGS: 311 16:07:41 -157.667340 2.3523 BFGS: 312 16:07:41 -157.668645 2.3496 BFGS: 313 16:07:41 -157.669963 2.3468 BFGS: 314 16:07:41 -157.671295 2.3439 BFGS: 315 16:07:41 -157.672636 2.3408 BFGS: 316 16:07:41 -157.673988 2.3376 BFGS: 317 16:07:41 -157.675354 2.3343 BFGS: 318 16:07:41 -157.676731 2.3307 BFGS: 319 16:07:41 -157.678119 2.3271 BFGS: 320 16:07:41 -157.679518 2.3232 BFGS: 321 16:07:41 -157.680928 2.3192 BFGS: 322 16:07:41 -157.682350 2.3150 BFGS: 323 16:07:41 -157.683780 2.3106 BFGS: 324 16:07:41 -157.685218 2.3059 BFGS: 325 16:07:41 -157.686662 2.3011 BFGS: 326 16:07:41 -157.688112 2.2960 BFGS: 327 16:07:41 -157.689568 2.2908 BFGS: 328 16:07:41 -157.691028 2.2854 BFGS: 329 16:07:41 -157.692497 2.2799 BFGS: 330 16:07:41 -157.693971 2.2742 BFGS: 331 16:07:41 -157.695451 2.2683 BFGS: 332 16:07:41 -157.696936 2.2622 BFGS: 333 16:07:41 -157.698426 2.2560 BFGS: 334 16:07:41 -157.699921 2.2496 BFGS: 335 16:07:41 -157.701422 2.2431 BFGS: 336 16:07:41 -157.702927 2.2365 BFGS: 337 16:07:41 -157.704439 2.2298 BFGS: 338 16:07:41 -157.705956 2.2229 BFGS: 339 16:07:41 -157.707483 2.2159 BFGS: 340 16:07:41 -157.709017 2.2088 BFGS: 341 16:07:41 -157.710555 2.2017 BFGS: 342 16:07:41 -157.712100 2.1943 BFGS: 343 16:07:41 -157.713650 2.1870 BFGS: 344 16:07:41 -157.715208 2.1795 BFGS: 345 16:07:41 -157.716772 2.1722 BFGS: 346 16:07:41 -157.718346 2.1646 BFGS: 347 16:07:41 -157.719929 2.1572 BFGS: 348 16:07:41 -157.721524 2.1494 BFGS: 349 16:07:41 -157.723128 2.1420 BFGS: 350 16:07:41 -157.724747 2.1341 BFGS: 351 16:07:41 -157.726377 2.1269 BFGS: 352 16:07:41 -157.728023 2.1187 BFGS: 353 16:07:41 -157.729683 2.1117 BFGS: 354 16:07:41 -157.731359 2.1033 BFGS: 355 16:07:41 -157.733053 2.0965 BFGS: 356 16:07:41 -157.734751 2.0878 BFGS: 357 16:07:41 -157.736485 2.0813 BFGS: 358 16:07:41 -157.738209 2.0726 BFGS: 359 16:07:41 -157.739989 2.0658 BFGS: 360 16:07:41 -157.741734 2.0575 BFGS: 361 16:07:41 -157.743571 2.0503 BFGS: 362 16:07:41 -157.745328 2.0426 BFGS: 363 16:07:41 -157.747225 2.0346 BFGS: 364 16:07:41 -157.749015 2.0275 BFGS: 365 16:07:41 -157.750942 2.0192 BFGS: 366 16:07:41 -157.752813 2.0121 BFGS: 367 16:07:41 -157.754763 2.0040 BFGS: 368 16:07:41 -157.756705 1.9967 BFGS: 369 16:07:41 -157.758689 1.9887 BFGS: 370 16:07:41 -157.760682 1.9813 BFGS: 371 16:07:41 -157.762705 1.9734 BFGS: 372 16:07:41 -157.764742 1.9659 BFGS: 373 16:07:41 -157.766804 1.9581 BFGS: 374 16:07:41 -157.768882 1.9506 BFGS: 375 16:07:41 -157.770980 1.9429 BFGS: 376 16:07:41 -157.773095 1.9353 BFGS: 377 16:07:41 -157.775228 1.9276 BFGS: 378 16:07:41 -157.777377 1.9200 BFGS: 379 16:07:41 -157.779543 1.9124 BFGS: 380 16:07:41 -157.781723 1.9048 BFGS: 381 16:07:41 -157.783919 1.8972 BFGS: 382 16:07:41 -157.786127 1.8896 BFGS: 383 16:07:41 -157.788351 1.8819 BFGS: 384 16:07:41 -157.790586 1.8743 BFGS: 385 16:07:41 -157.792834 1.8667 BFGS: 386 16:07:41 -157.795093 1.8590 BFGS: 387 16:07:41 -157.797366 1.8514 BFGS: 388 16:07:41 -157.799648 1.8437 BFGS: 389 16:07:41 -157.801936 1.8360 BFGS: 390 16:07:41 -157.804246 1.8282 BFGS: 391 16:07:41 -157.806607 1.8202 BFGS: 392 16:07:41 -157.809076 1.8119 BFGS: 393 16:07:41 -157.811815 1.8026 BFGS: 394 16:07:41 -157.815344 1.7921 BFGS: 395 16:07:41 -157.818758 1.7826 BFGS: 396 16:07:41 -157.822152 1.7645 BFGS: 397 16:07:41 -157.825470 1.7495 BFGS: 398 16:07:41 -157.828985 1.7298 BFGS: 399 16:07:41 -157.832398 1.7123 BFGS: 400 16:07:41 -157.836024 1.6930 BFGS: 401 16:07:41 -157.839549 1.6737 BFGS: 402 16:07:41 -157.843220 1.6554 BFGS: 403 16:07:41 -157.846828 1.6353 BFGS: 404 16:07:41 -157.850507 1.6177 BFGS: 405 16:07:41 -157.854140 1.5977 BFGS: 406 16:07:41 -157.857799 1.5808 BFGS: 407 16:07:41 -157.861426 1.5613 BFGS: 408 16:07:41 -157.865070 1.5456 BFGS: 409 16:07:41 -157.868696 1.5268 BFGS: 410 16:07:41 -157.872341 1.5122 BFGS: 411 16:07:41 -157.875989 1.4941 BFGS: 412 16:07:41 -157.879669 1.4803 BFGS: 413 16:07:41 -157.883371 1.4627 BFGS: 414 16:07:41 -157.887129 1.4495 BFGS: 415 16:07:41 -157.890936 1.4321 BFGS: 416 16:07:41 -157.894828 1.4190 BFGS: 417 16:07:41 -157.898793 1.4017 BFGS: 418 16:07:41 -157.902876 1.3887 BFGS: 419 16:07:41 -157.907051 1.3715 BFGS: 420 16:07:41 -157.911378 1.3584 BFGS: 421 16:07:41 -157.915810 1.3414 BFGS: 422 16:07:41 -157.920429 1.3313 BFGS: 423 16:07:41 -157.925159 1.3184 BFGS: 424 16:07:41 -157.930124 1.3087 BFGS: 425 16:07:41 -157.935195 1.2969 BFGS: 426 16:07:41 -157.940546 1.2866 BFGS: 427 16:07:41 -157.945945 1.2755 BFGS: 428 16:07:41 -157.951663 1.2645 BFGS: 429 16:07:41 -157.957396 1.2539 BFGS: 430 16:07:41 -157.963478 1.2423 BFGS: 431 16:07:41 -157.969564 1.2320 BFGS: 432 16:07:41 -157.975988 1.2198 BFGS: 433 16:07:41 -157.982455 1.2096 BFGS: 434 16:07:41 -157.989223 1.1970 BFGS: 435 16:07:41 -157.996071 1.1867 BFGS: 436 16:07:41 -158.003164 1.1739 BFGS: 437 16:07:41 -158.010368 1.1633 BFGS: 438 16:07:41 -158.017804 1.1501 BFGS: 439 16:07:41 -158.025369 1.1391 BFGS: 440 16:07:41 -158.033139 1.1256 BFGS: 441 16:07:41 -158.041043 1.1142 BFGS: 442 16:07:41 -158.049116 1.1003 BFGS: 443 16:07:41 -158.057340 1.0887 BFGS: 444 16:07:41 -158.065708 1.0744 BFGS: 445 16:07:41 -158.074244 1.0623 BFGS: 446 16:07:41 -158.082899 1.0472 BFGS: 447 16:07:41 -158.091722 1.0349 BFGS: 448 16:07:41 -158.100612 1.0190 BFGS: 449 16:07:41 -158.109696 1.0066 BFGS: 450 16:07:41 -158.118787 0.9900 BFGS: 451 16:07:41 -158.128110 0.9776 BFGS: 452 16:07:41 -158.137362 0.9598 BFGS: 453 16:07:41 -158.146902 0.9475 BFGS: 454 16:07:41 -158.156266 0.9288 BFGS: 455 16:07:41 -158.165976 0.9165 BFGS: 456 16:07:41 -158.175404 0.8970 BFGS: 457 16:07:41 -158.185264 0.8843 BFGS: 458 16:07:41 -158.194733 0.8646 BFGS: 459 16:07:41 -158.204705 0.8506 BFGS: 460 16:07:41 -158.214198 0.8313 BFGS: 461 16:07:41 -158.224179 0.8154 BFGS: 462 16:07:41 -158.233614 0.7967 BFGS: 463 16:07:41 -158.243544 0.7787 BFGS: 464 16:07:41 -158.252898 0.7606 BFGS: 465 16:07:41 -158.262715 0.7405 BFGS: 466 16:07:41 -158.271945 0.7231 BFGS: 467 16:07:41 -158.281604 0.7010 BFGS: 468 16:07:41 -158.290693 0.6840 BFGS: 469 16:07:41 -158.300138 0.6604 BFGS: 470 16:07:41 -158.309069 0.6432 BFGS: 471 16:07:41 -158.318277 0.6186 BFGS: 472 16:07:41 -158.327033 0.6008 BFGS: 473 16:07:41 -158.335955 0.5755 BFGS: 474 16:07:41 -158.344494 0.5565 BFGS: 475 16:07:41 -158.353116 0.5300 BFGS: 476 16:07:41 -158.361412 0.5090 BFGS: 477 16:07:41 -158.369772 0.4819 BFGS: 478 16:07:41 -158.377880 0.4595 BFGS: 479 16:07:41 -158.386004 0.4312 BFGS: 480 16:07:41 -158.393911 0.4071 BFGS: 481 16:07:41 -158.401713 0.3769 BFGS: 482 16:07:41 -158.408993 0.3517 BFGS: 483 16:07:41 -158.415776 0.3224 BFGS: 484 16:07:41 -158.421748 0.2986 BFGS: 485 16:07:41 -158.427011 0.2707 BFGS: 486 16:07:41 -158.431435 0.2493 BFGS: 487 16:07:41 -158.435270 0.2229 BFGS: 488 16:07:41 -158.438487 0.2018 BFGS: 489 16:07:41 -158.441197 0.1753 BFGS: 490 16:07:41 -158.443404 0.1548 BFGS: 491 16:07:41 -158.445168 0.1315 BFGS: 492 16:07:41 -158.446515 0.1203 BFGS: 493 16:07:41 -158.447479 0.0931 BFGS: 494 16:07:41 -158.448122 0.0868 BFGS: 495 16:07:41 -158.448472 0.0512 BFGS: 496 16:07:41 -158.448652 0.0597 BFGS: 497 16:07:41 -158.448757 0.0282 BFGS: 498 16:07:41 -158.448913 0.0243 BFGS: 499 16:07:42 -158.449059 0.0112 BFGS: 500 16:07:42 -158.449081 0.0105 BFGS: 501 16:07:42 -158.449093 0.0075 BFGS: 502 16:07:42 -158.449106 0.0129 BFGS: 503 16:07:42 -158.449110 0.0063 BFGS: 504 16:07:42 -158.449112 0.0034 BFGS: 505 16:07:42 -158.449113 0.0025 BFGS: 506 16:07:42 -158.449114 0.0024 BFGS: 507 16:07:42 -158.449114 0.0017 BFGS: 508 16:07:42 -158.449115 0.0013 BFGS: 509 16:07:42 -158.449115 0.0011 BFGS: 510 16:07:42 -158.449115 0.0004 BFGS: 511 16:07:42 -158.449115 0.0002 BFGS: 512 16:07:42 -158.449115 0.0001 BFGS: 513 16:07:42 -158.449115 0.0001 BFGS: 514 16:07:42 -158.449115 0.0001 BFGS: 515 16:07:42 -158.449115 0.0000 BFGS: 516 16:07:42 -158.449115 0.0000 BFGS: 517 16:07:42 -158.449115 0.0000 BFGS: 518 16:07:42 -158.449115 0.0000 BFGS: 519 16:07:42 -158.449115 0.0000 BFGS: 520 16:07:42 -158.449115 0.0000 BFGS: 521 16:07:42 -158.449115 0.0000 BFGS: 522 16:07:42 -158.449115 0.0000 BFGS: 523 16:07:42 -158.449115 0.0000 BFGS: 524 16:07:42 -158.449115 0.0000 BFGS: 525 16:07:42 -158.449115 0.0000 BFGS: 526 16:07:42 -158.449115 0.0000 BFGS: 527 16:07:42 -158.449115 0.0000 BFGS: 528 16:07:42 -158.449115 0.0000 BFGS: 529 16:07:42 -158.449115 0.0000 BFGS: 530 16:07:42 -158.449115 0.0000 BFGS: 531 16:07:42 -158.449115 0.0000 BFGS: 532 16:07:42 -158.449115 0.0000 BFGS: 533 16:07:42 -158.449115 0.0000 BFGS: 534 16:07:42 -158.449115 0.0000 BFGS: 535 16:07:42 -158.449115 0.0000 Minimization converged after 535 steps. Maximum force component: 8.730780360293898e-09 eV/Angstrom Maximum stress component: 2.2683454556812557e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.01566591 0.26278965 0.77270972] [0.73270088 0.92942226 0.58819917] [0.35525772 0.36697006 0.28845674] [0.21867179 0.55591899 0.57305213] [0.65328058 0.53706854 0.8517452 ] [0.02777156 0.1069483 0.39315848] [0.69960978 0.53858932 0.32582447] [0.52500961 0.08905153 0.76032083] [0.93856502 0.8010204 0.09978081] [0.53038179 0.17328546 0.09941128] [0.34489065 0.85957659 0.30027724] [0.28793083 0.75104623 0.91397234] [0.41538337 0.64008103 0.1974247 ] [0.93982475 0.28741802 0.5087962 ] [0.4934805 0.07954245 0.32137754] [0.46939402 0.35329313 0.82586456] [0.12332033 0.84385118 0.34417131] [0.7295609 0.82312687 0.83719063]] cellpar = Cell([[6.584659766632404, -1.8109920354461655, -0.5753996331761991], [1.9337347827294624, 3.6806116478225555, 3.159742527697573], [-3.17072902147034, -0.8132853859190469, 5.95689180381795]]) forces = [[ 4.38080404e-09 -2.18104009e-09 1.26512730e-09] [-1.63665808e-09 -1.82138764e-10 4.58379399e-09] [-4.01451514e-09 -3.78075290e-10 -3.74097051e-09] [-6.80741564e-09 -5.10812582e-09 -4.95949830e-09] [ 5.36384572e-09 -7.29556256e-09 -2.09560891e-09] [-7.65607459e-10 5.84684480e-09 -3.37964425e-09] [ 3.15046806e-09 2.17010815e-09 -3.76191967e-09] [ 8.73078036e-09 4.27452757e-09 4.51696153e-09] [ 4.38506581e-10 -9.92763537e-10 1.96173591e-09] [-6.51016461e-10 5.40529703e-10 -1.94276824e-09] [-6.39871022e-09 -3.16466970e-09 2.51068363e-09] [ 4.18343961e-09 1.21456225e-09 -3.97134199e-09] [-1.26925379e-09 -3.45866791e-10 7.67640104e-09] [ 1.18888427e-10 1.19658710e-09 -2.33563139e-09] [-4.61140702e-10 4.71250084e-09 2.63237572e-09] [ 4.45374337e-09 -9.20064792e-10 -6.81462235e-09] [-5.51660320e-09 3.43995610e-09 2.67000373e-09] [-3.29955327e-09 -2.82730898e-09 5.18491494e-09]] stress = [ 1.35598272e-10 9.01887193e-11 -2.26834546e-10 1.87656534e-10 1.72643347e-10 -5.86034753e-11] energy per atom = -8.802728608563433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0