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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 16:03:13 -19.400495 4.380626 BFGS: 1 16:03:13 -20.274870 4.283729 BFGS: 2 16:03:13 -20.905268 4.158481 BFGS: 3 16:03:13 -21.470439 3.954092 BFGS: 4 16:03:13 -21.997289 3.553157 BFGS: 5 16:03:13 -22.481132 2.788789 BFGS: 6 16:03:13 -22.902027 1.767672 BFGS: 7 16:03:13 -23.248609 1.361385 BFGS: 8 16:03:13 -23.519956 0.975125 BFGS: 9 16:03:13 -23.708710 1.396184 BFGS: 10 16:03:13 -23.874364 1.703789 BFGS: 11 16:03:13 -24.038666 1.613644 BFGS: 12 16:03:13 -24.220656 1.240079 BFGS: 13 16:03:13 -24.374481 1.036119 BFGS: 14 16:03:13 -24.461224 0.659621 BFGS: 15 16:03:13 -24.510033 0.646323 BFGS: 16 16:03:13 -24.585907 0.592945 BFGS: 17 16:03:13 -24.634336 0.539034 BFGS: 18 16:03:13 -24.682314 0.633803 BFGS: 19 16:03:13 -24.726912 0.559824 BFGS: 20 16:03:13 -24.766088 0.342331 BFGS: 21 16:03:13 -24.791066 0.294293 BFGS: 22 16:03:13 -24.813077 0.347347 BFGS: 23 16:03:13 -24.839736 0.425735 BFGS: 24 16:03:13 -24.866999 0.480093 BFGS: 25 16:03:13 -24.890916 0.426058 BFGS: 26 16:03:13 -24.911378 0.381531 BFGS: 27 16:03:13 -24.929285 0.319310 BFGS: 28 16:03:13 -24.945591 0.352081 BFGS: 29 16:03:13 -24.960930 0.380060 BFGS: 30 16:03:13 -24.975541 0.371447 BFGS: 31 16:03:13 -24.989150 0.335268 BFGS: 32 16:03:13 -25.001761 0.284071 BFGS: 33 16:03:13 -25.013678 0.224900 BFGS: 34 16:03:13 -25.025119 0.233508 BFGS: 35 16:03:13 -25.036232 0.247890 BFGS: 36 16:03:13 -25.046953 0.245220 BFGS: 37 16:03:13 -25.057139 0.226461 BFGS: 38 16:03:13 -25.066744 0.195879 BFGS: 39 16:03:13 -25.075845 0.186775 BFGS: 40 16:03:13 -25.084797 0.204594 BFGS: 41 16:03:13 -25.094032 0.181681 BFGS: 42 16:03:13 -25.101885 0.174523 BFGS: 43 16:03:13 -25.110048 0.181635 BFGS: 44 16:03:13 -25.115882 0.170177 BFGS: 45 16:03:13 -25.120651 0.139168 BFGS: 46 16:03:13 -25.124763 0.116145 BFGS: 47 16:03:14 -25.128197 0.107364 BFGS: 48 16:03:14 -25.131079 0.101061 BFGS: 49 16:03:14 -25.133709 0.101823 BFGS: 50 16:03:14 -25.136608 0.090723 BFGS: 51 16:03:14 -25.140050 0.136208 BFGS: 52 16:03:14 -25.143169 0.147045 BFGS: 53 16:03:14 -25.145579 0.112340 BFGS: 54 16:03:14 -25.147654 0.078192 BFGS: 55 16:03:14 -25.149926 0.098067 BFGS: 56 16:03:14 -25.152301 0.120353 BFGS: 57 16:03:14 -25.154776 0.107509 BFGS: 58 16:03:14 -25.157666 0.117789 BFGS: 59 16:03:14 -25.161215 0.133798 BFGS: 60 16:03:14 -25.165158 0.136662 BFGS: 61 16:03:14 -25.168860 0.128058 BFGS: 62 16:03:14 -25.172093 0.126371 BFGS: 63 16:03:14 -25.175234 0.139672 BFGS: 64 16:03:14 -25.178896 0.123055 BFGS: 65 16:03:14 -25.182813 0.177362 BFGS: 66 16:03:14 -25.186584 0.186625 BFGS: 67 16:03:14 -25.190738 0.145769 BFGS: 68 16:03:14 -25.194724 0.156765 BFGS: 69 16:03:14 -25.198498 0.160106 BFGS: 70 16:03:14 -25.202586 0.181302 BFGS: 71 16:03:14 -25.207336 0.170540 BFGS: 72 16:03:14 -25.212536 0.140425 BFGS: 73 16:03:14 -25.217612 0.149950 BFGS: 74 16:03:14 -25.222077 0.153205 BFGS: 75 16:03:14 -25.225867 0.142394 BFGS: 76 16:03:14 -25.229864 0.137444 BFGS: 77 16:03:14 -25.233939 0.117998 BFGS: 78 16:03:14 -25.237740 0.140161 BFGS: 79 16:03:14 -25.241024 0.129278 BFGS: 80 16:03:14 -25.244229 0.129882 BFGS: 81 16:03:14 -25.247357 0.107402 BFGS: 82 16:03:14 -25.250410 0.158862 BFGS: 83 16:03:14 -25.253538 0.176929 BFGS: 84 16:03:14 -25.256800 0.135772 BFGS: 85 16:03:14 -25.260096 0.107518 BFGS: 86 16:03:14 -25.262665 0.113809 BFGS: 87 16:03:14 -25.266034 0.126254 BFGS: 88 16:03:14 -25.268193 0.130233 BFGS: 89 16:03:14 -25.271370 0.126381 BFGS: 90 16:03:14 -25.273786 0.117175 BFGS: 91 16:03:14 -25.277514 0.144570 BFGS: 92 16:03:14 -25.280704 0.149239 BFGS: 93 16:03:14 -25.283835 0.146667 BFGS: 94 16:03:14 -25.286685 0.139666 BFGS: 95 16:03:14 -25.289464 0.151807 BFGS: 96 16:03:14 -25.292080 0.151774 BFGS: 97 16:03:14 -25.294666 0.141583 BFGS: 98 16:03:14 -25.297325 0.137263 BFGS: 99 16:03:14 -25.300122 0.141626 BFGS: 100 16:03:14 -25.303024 0.163801 BFGS: 101 16:03:14 -25.306011 0.172966 BFGS: 102 16:03:14 -25.309042 0.169143 BFGS: 103 16:03:14 -25.312210 0.152216 BFGS: 104 16:03:14 -25.315749 0.127669 BFGS: 105 16:03:14 -25.319518 0.131813 BFGS: 106 16:03:14 -25.324376 0.192076 BFGS: 107 16:03:14 -25.327719 0.201416 BFGS: 108 16:03:14 -25.334169 0.194940 BFGS: 109 16:03:14 -25.339308 0.174709 BFGS: 110 16:03:14 -25.344305 0.131998 BFGS: 111 16:03:14 -25.347744 0.149042 BFGS: 112 16:03:14 -25.351187 0.115797 BFGS: 113 16:03:14 -25.353826 0.092424 BFGS: 114 16:03:14 -25.355940 0.097215 BFGS: 115 16:03:14 -25.358324 0.112012 BFGS: 116 16:03:14 -25.361134 0.134195 BFGS: 117 16:03:14 -25.364253 0.119931 BFGS: 118 16:03:14 -25.367323 0.113485 BFGS: 119 16:03:14 -25.370405 0.123722 BFGS: 120 16:03:14 -25.373536 0.152769 BFGS: 121 16:03:14 -25.376332 0.124628 BFGS: 122 16:03:14 -25.378613 0.112988 BFGS: 123 16:03:14 -25.380865 0.128922 BFGS: 124 16:03:15 -25.383157 0.128710 BFGS: 125 16:03:15 -25.385845 0.138172 BFGS: 126 16:03:15 -25.389004 0.146101 BFGS: 127 16:03:15 -25.392311 0.117865 BFGS: 128 16:03:15 -25.395374 0.119930 BFGS: 129 16:03:15 -25.398397 0.120249 BFGS: 130 16:03:15 -25.401391 0.118383 BFGS: 131 16:03:15 -25.403881 0.096974 BFGS: 132 16:03:15 -25.405629 0.069873 BFGS: 133 16:03:15 -25.406749 0.065754 BFGS: 134 16:03:15 -25.407629 0.067631 BFGS: 135 16:03:15 -25.408526 0.067454 BFGS: 136 16:03:15 -25.409347 0.061948 BFGS: 137 16:03:15 -25.409934 0.049916 BFGS: 138 16:03:15 -25.410298 0.046057 BFGS: 139 16:03:15 -25.410571 0.038883 BFGS: 140 16:03:15 -25.410851 0.037537 BFGS: 141 16:03:15 -25.411119 0.036812 BFGS: 142 16:03:15 -25.411327 0.033811 BFGS: 143 16:03:15 -25.411481 0.024012 BFGS: 144 16:03:15 -25.411607 0.031078 BFGS: 145 16:03:15 -25.411722 0.030487 BFGS: 146 16:03:15 -25.411830 0.027482 BFGS: 147 16:03:15 -25.411934 0.031559 BFGS: 148 16:03:15 -25.412038 0.026281 BFGS: 149 16:03:15 -25.412131 0.019330 BFGS: 150 16:03:15 -25.412198 0.014916 BFGS: 151 16:03:15 -25.412243 0.013656 BFGS: 152 16:03:15 -25.412284 0.015448 BFGS: 153 16:03:15 -25.412333 0.016038 BFGS: 154 16:03:15 -25.412392 0.019627 BFGS: 155 16:03:15 -25.412454 0.021051 BFGS: 156 16:03:15 -25.412514 0.021677 BFGS: 157 16:03:15 -25.412570 0.017319 BFGS: 158 16:03:15 -25.412623 0.017619 BFGS: 159 16:03:15 -25.412669 0.014936 BFGS: 160 16:03:15 -25.412705 0.013264 BFGS: 161 16:03:15 -25.412735 0.013069 BFGS: 162 16:03:15 -25.412764 0.014995 BFGS: 163 16:03:15 -25.412797 0.014074 BFGS: 164 16:03:15 -25.412833 0.012273 BFGS: 165 16:03:15 -25.412870 0.014649 BFGS: 166 16:03:15 -25.412908 0.015306 BFGS: 167 16:03:15 -25.412946 0.014383 BFGS: 168 16:03:15 -25.412986 0.012274 BFGS: 169 16:03:15 -25.413028 0.014131 BFGS: 170 16:03:16 -25.413073 0.017131 BFGS: 171 16:03:16 -25.413120 0.016566 BFGS: 172 16:03:16 -25.413165 0.014256 BFGS: 173 16:03:16 -25.413203 0.011712 BFGS: 174 16:03:16 -25.413235 0.013212 BFGS: 175 16:03:16 -25.413267 0.014671 BFGS: 176 16:03:16 -25.413306 0.016172 BFGS: 177 16:03:16 -25.413354 0.014822 BFGS: 178 16:03:16 -25.413400 0.013582 BFGS: 179 16:03:16 -25.413434 0.011272 BFGS: 180 16:03:16 -25.413460 0.013829 BFGS: 181 16:03:16 -25.413486 0.013442 BFGS: 182 16:03:16 -25.413513 0.009608 BFGS: 183 16:03:16 -25.413535 0.008455 BFGS: 184 16:03:16 -25.413548 0.008292 BFGS: 185 16:03:16 -25.413559 0.006899 BFGS: 186 16:03:16 -25.413574 0.007108 BFGS: 187 16:03:16 -25.413597 0.008438 BFGS: 188 16:03:16 -25.413622 0.010373 BFGS: 189 16:03:16 -25.413642 0.011246 BFGS: 190 16:03:16 -25.413654 0.009408 BFGS: 191 16:03:16 -25.413665 0.006145 BFGS: 192 16:03:16 -25.413675 0.006304 BFGS: 193 16:03:16 -25.413685 0.007289 BFGS: 194 16:03:16 -25.413693 0.007271 BFGS: 195 16:03:16 -25.413702 0.007899 BFGS: 196 16:03:16 -25.413716 0.007413 BFGS: 197 16:03:16 -25.413735 0.009043 BFGS: 198 16:03:16 -25.413755 0.010078 BFGS: 199 16:03:16 -25.413772 0.010103 BFGS: 200 16:03:16 -25.413786 0.008250 BFGS: 201 16:03:16 -25.413799 0.005530 BFGS: 202 16:03:16 -25.413809 0.006859 BFGS: 203 16:03:16 -25.413818 0.006712 BFGS: 204 16:03:16 -25.413824 0.007204 BFGS: 205 16:03:16 -25.413832 0.006418 BFGS: 206 16:03:16 -25.413841 0.008253 BFGS: 207 16:03:16 -25.413849 0.008300 BFGS: 208 16:03:16 -25.413854 0.004780 BFGS: 209 16:03:17 -25.413858 0.003670 BFGS: 210 16:03:17 -25.413860 0.003744 BFGS: 211 16:03:17 -25.413864 0.005649 BFGS: 212 16:03:17 -25.413869 0.006004 BFGS: 213 16:03:17 -25.413875 0.005432 BFGS: 214 16:03:17 -25.413880 0.005911 BFGS: 215 16:03:17 -25.413886 0.005204 BFGS: 216 16:03:17 -25.413893 0.008306 BFGS: 217 16:03:17 -25.413902 0.009512 BFGS: 218 16:03:17 -25.413912 0.007259 BFGS: 219 16:03:17 -25.413918 0.005480 BFGS: 220 16:03:17 -25.413923 0.005625 BFGS: 221 16:03:17 -25.413928 0.006318 BFGS: 222 16:03:17 -25.413935 0.006133 BFGS: 223 16:03:17 -25.413943 0.006026 BFGS: 224 16:03:17 -25.413949 0.004885 BFGS: 225 16:03:17 -25.413953 0.004624 BFGS: 226 16:03:17 -25.413957 0.004182 BFGS: 227 16:03:17 -25.413961 0.003526 BFGS: 228 16:03:17 -25.413964 0.003606 BFGS: 229 16:03:17 -25.413965 0.002509 BFGS: 230 16:03:17 -25.413966 0.002582 BFGS: 231 16:03:17 -25.413968 0.004073 BFGS: 232 16:03:17 -25.413971 0.004957 BFGS: 233 16:03:17 -25.413974 0.004175 BFGS: 234 16:03:17 -25.413976 0.002595 BFGS: 235 16:03:17 -25.413977 0.002535 BFGS: 236 16:03:17 -25.413979 0.002331 BFGS: 237 16:03:17 -25.413980 0.002976 BFGS: 238 16:03:17 -25.413981 0.002305 BFGS: 239 16:03:17 -25.413982 0.001852 BFGS: 240 16:03:17 -25.413982 0.001668 BFGS: 241 16:03:17 -25.413983 0.002101 BFGS: 242 16:03:17 -25.413984 0.002798 BFGS: 243 16:03:17 -25.413985 0.002143 BFGS: 244 16:03:17 -25.413985 0.001262 BFGS: 245 16:03:17 -25.413985 0.001123 BFGS: 246 16:03:17 -25.413985 0.001316 BFGS: 247 16:03:17 -25.413986 0.001867 BFGS: 248 16:03:17 -25.413986 0.001875 BFGS: 249 16:03:17 -25.413986 0.001068 BFGS: 250 16:03:17 -25.413987 0.000766 BFGS: 251 16:03:18 -25.413987 0.000813 BFGS: 252 16:03:18 -25.413987 0.001338 BFGS: 253 16:03:18 -25.413987 0.001934 BFGS: 254 16:03:18 -25.413988 0.002133 BFGS: 255 16:03:18 -25.413988 0.001500 BFGS: 256 16:03:18 -25.413988 0.000949 BFGS: 257 16:03:18 -25.413988 0.001008 BFGS: 258 16:03:18 -25.413989 0.001500 BFGS: 259 16:03:18 -25.413989 0.002140 BFGS: 260 16:03:18 -25.413990 0.002077 BFGS: 261 16:03:18 -25.413990 0.001229 BFGS: 262 16:03:18 -25.413990 0.000751 BFGS: 263 16:03:18 -25.413990 0.000692 BFGS: 264 16:03:18 -25.413990 0.000787 BFGS: 265 16:03:18 -25.413991 0.000748 BFGS: 266 16:03:18 -25.413991 0.000485 BFGS: 267 16:03:18 -25.413991 0.000333 BFGS: 268 16:03:18 -25.413991 0.000311 BFGS: 269 16:03:18 -25.413991 0.000496 BFGS: 270 16:03:18 -25.413991 0.000777 BFGS: 271 16:03:18 -25.413991 0.000926 BFGS: 272 16:03:18 -25.413991 0.000691 BFGS: 273 16:03:18 -25.413991 0.000305 BFGS: 274 16:03:18 -25.413991 0.000222 BFGS: 275 16:03:18 -25.413991 0.000230 BFGS: 276 16:03:18 -25.413991 0.000240 BFGS: 277 16:03:18 -25.413991 0.000287 BFGS: 278 16:03:18 -25.413992 0.000417 BFGS: 279 16:03:18 -25.413992 0.000439 BFGS: 280 16:03:18 -25.413992 0.000262 BFGS: 281 16:03:18 -25.413992 0.000068 BFGS: 282 16:03:18 -25.413992 0.000006 BFGS: 283 16:03:18 -25.413992 0.000002 BFGS: 284 16:03:18 -25.413992 0.000001 BFGS: 285 16:03:18 -25.413992 0.000000 BFGS: 286 16:03:18 -25.413992 0.000000 BFGS: 287 16:03:18 -25.413992 0.000000 Minimization converged after 287 steps. Maximum force component: 4.986070723372235e-09 eV/Angstrom Maximum stress component: 4.616056665013119e-11 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 = [[0.02911681 0.30295342 0.73305175] [0.71638916 0.88647353 0.604662 ] [0.40480291 0.35587205 0.28831273] [0.24852395 0.5676129 0.60084376] [0.6568589 0.51659592 0.86164642] [0.01133215 0.13384597 0.36968831] [0.66423852 0.58048941 0.3048126 ] [0.53299787 0.07897713 0.76850726] [0.932039 0.75624135 0.12290923] [0.58388725 0.16227268 0.12817138] [0.29260619 0.83543415 0.29382107] [0.25691606 0.77468681 0.91437396] [0.39638458 0.65369861 0.19711933] [0.90740454 0.33787937 0.46279663] [0.53816354 0.07565148 0.32064151] [0.4942526 0.34531569 0.83559828] [0.11626286 0.8344508 0.34892481] [0.71852309 0.80054873 0.84585232]] cellpar = Cell([[7.805125814776879, -0.13190543742329344, -0.16612515076035764], [1.183410803306506, 5.170257986334321, 0.15430002317351388], [-3.6297185911665357, 2.116446003168469, 5.55137323551991]]) forces = [[-5.74780094e-10 -2.27159788e-11 1.83926057e-09] [ 1.86705475e-09 -3.13258839e-10 1.83210754e-09] [-1.54448515e-11 5.41782938e-10 -2.22359879e-10] [ 1.39869034e-09 -1.24914102e-09 7.33730426e-10] [ 2.22000057e-10 3.48791156e-09 -1.42937757e-09] [-9.02161707e-11 -6.37714678e-11 1.86584156e-10] [ 1.67885287e-09 2.87904068e-10 4.92584628e-10] [-7.00707523e-10 2.48658986e-10 2.52420506e-10] [ 5.79075913e-10 9.12373233e-10 2.71692358e-10] [-8.92429545e-10 -1.17452907e-09 -7.09354692e-10] [ 2.45871612e-09 1.73419568e-09 -3.50562327e-10] [ 1.21539139e-10 1.89085563e-09 -2.11324082e-09] [-1.85783470e-09 -5.32544654e-10 3.05479994e-09] [-6.98338277e-10 -4.04761998e-10 -1.62097137e-09] [-2.87403479e-09 -9.28467037e-10 -1.35381980e-09] [-1.29302882e-10 2.30846903e-10 -4.25824658e-10] [ 1.67961804e-09 3.40732624e-10 -9.22816076e-10] [-2.17245810e-09 -4.98607072e-09 4.85144636e-10]] stress = [ 3.81431978e-12 3.02968394e-11 -4.61605667e-11 -3.72656678e-11 2.10923173e-11 2.94047997e-11] energy per atom = -1.4118884280632713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0