element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 08:46:26 -316.793283 19.2058 BFGS: 1 08:46:26 -330.921218 15.1515 BFGS: 2 08:46:26 -335.857778 15.2094 BFGS: 3 08:46:26 -339.181363 15.1984 BFGS: 4 08:46:26 -341.906359 15.1203 BFGS: 5 08:46:26 -344.373347 15.0266 BFGS: 6 08:46:26 -346.690660 14.9148 BFGS: 7 08:46:26 -348.915258 14.7952 BFGS: 8 08:46:26 -351.088844 14.6679 BFGS: 9 08:46:26 -353.218539 14.5363 BFGS: 10 08:46:26 -355.325998 14.4009 BFGS: 11 08:46:26 -357.367775 14.2662 BFGS: 12 08:46:26 -359.340461 14.1327 BFGS: 13 08:46:26 -361.251826 14.0016 BFGS: 14 08:46:26 -363.099764 13.8738 BFGS: 15 08:46:26 -364.896921 13.7484 BFGS: 16 08:46:26 -366.647165 13.6263 BFGS: 17 08:46:26 -368.354248 13.5070 BFGS: 18 08:46:26 -370.012395 13.3915 BFGS: 19 08:46:26 -371.619781 13.2788 BFGS: 20 08:46:26 -373.207672 13.2404 BFGS: 21 08:46:26 -374.760899 13.2497 BFGS: 22 08:46:26 -376.281096 13.2587 BFGS: 23 08:46:26 -377.767996 13.2672 BFGS: 24 08:46:26 -379.223721 13.2757 BFGS: 25 08:46:26 -380.657171 13.2831 BFGS: 26 08:46:26 -382.063312 13.2902 BFGS: 27 08:46:26 -383.448304 13.2966 BFGS: 28 08:46:26 -384.810724 13.3024 BFGS: 29 08:46:26 -386.145621 13.3079 BFGS: 30 08:46:26 -387.454971 13.3126 BFGS: 31 08:46:26 -388.755679 13.3167 BFGS: 32 08:46:26 -390.038922 13.3203 BFGS: 33 08:46:26 -391.302486 13.3235 BFGS: 34 08:46:27 -392.538040 13.3266 BFGS: 35 08:46:27 -393.772138 13.3284 BFGS: 36 08:46:27 -394.988150 13.3299 BFGS: 37 08:46:27 -396.192970 13.3306 BFGS: 38 08:46:27 -397.378685 13.3311 BFGS: 39 08:46:27 -398.556947 13.3306 BFGS: 40 08:46:27 -399.717408 13.3299 BFGS: 41 08:46:27 -400.871869 13.3283 BFGS: 42 08:46:27 -402.014183 13.3261 BFGS: 43 08:46:27 -403.143863 13.3234 BFGS: 44 08:46:27 -404.264875 13.3200 BFGS: 45 08:46:27 -405.376252 13.3161 BFGS: 46 08:46:27 -406.477901 13.3117 BFGS: 47 08:46:27 -407.567523 13.3070 BFGS: 48 08:46:27 -408.645096 13.3018 BFGS: 49 08:46:27 -409.719831 13.2957 BFGS: 50 08:46:27 -410.786220 13.2890 BFGS: 51 08:46:27 -411.841369 13.2820 BFGS: 52 08:46:27 -412.876692 13.2750 BFGS: 53 08:46:27 -413.907839 13.2679 BFGS: 54 08:46:27 -414.942840 13.2592 BFGS: 55 08:46:27 -415.970227 13.2500 BFGS: 56 08:46:27 -416.989090 13.2404 BFGS: 57 08:46:27 -418.003203 13.2301 BFGS: 58 08:46:27 -419.011353 13.2194 BFGS: 59 08:46:27 -420.001087 13.2089 BFGS: 60 08:46:27 -420.985748 13.1973 BFGS: 61 08:46:27 -421.972265 13.1855 BFGS: 62 08:46:27 -422.955218 13.1729 BFGS: 63 08:46:27 -423.932914 13.1598 BFGS: 64 08:46:27 -424.892813 13.1475 BFGS: 65 08:46:27 -425.856748 13.1338 BFGS: 66 08:46:27 -426.817266 13.1195 BFGS: 67 08:46:27 -427.746674 13.1056 BFGS: 68 08:46:27 -428.692220 13.0904 BFGS: 69 08:46:27 -429.632569 13.0751 BFGS: 70 08:46:27 -430.562526 13.0594 BFGS: 71 08:46:27 -431.499114 13.0429 BFGS: 72 08:46:27 -432.427958 13.0264 BFGS: 73 08:46:27 -433.346346 13.0094 BFGS: 74 08:46:27 -434.268618 12.9918 BFGS: 75 08:46:27 -435.183640 12.9738 BFGS: 76 08:46:27 -436.094799 12.9556 BFGS: 77 08:46:27 -437.004404 12.9368 BFGS: 78 08:46:27 -437.907922 12.9177 BFGS: 79 08:46:27 -438.808830 12.8981 BFGS: 80 08:46:27 -439.699357 12.8783 BFGS: 81 08:46:27 -440.580865 12.8588 BFGS: 82 08:46:27 -441.468841 12.8382 BFGS: 83 08:46:27 -442.342546 12.8183 BFGS: 84 08:46:27 -443.220852 12.7973 BFGS: 85 08:46:27 -444.092815 12.7758 BFGS: 86 08:46:27 -444.966244 12.7540 BFGS: 87 08:46:27 -445.833644 12.7321 BFGS: 88 08:46:27 -446.700019 12.7096 BFGS: 89 08:46:27 -447.559900 12.6870 BFGS: 90 08:46:27 -448.413498 12.6644 BFGS: 91 08:46:27 -449.257438 12.6416 BFGS: 92 08:46:27 -450.106888 12.6180 BFGS: 93 08:46:27 -450.953078 12.5942 BFGS: 94 08:46:27 -451.798146 12.5699 BFGS: 95 08:46:27 -452.640021 12.5454 BFGS: 96 08:46:27 -453.478464 12.5207 BFGS: 97 08:46:27 -454.313959 12.4956 BFGS: 98 08:46:27 -455.146256 12.4704 BFGS: 99 08:46:28 -455.971484 12.4448 BFGS: 100 08:46:28 -456.794294 12.4192 BFGS: 101 08:46:28 -457.616983 12.3931 BFGS: 102 08:46:28 -458.430593 12.3671 BFGS: 103 08:46:28 -459.246687 12.3406 BFGS: 104 08:46:28 -460.059904 12.3139 BFGS: 105 08:46:28 -460.864583 12.2871 BFGS: 106 08:46:28 -461.671829 12.2599 BFGS: 107 08:46:28 -462.475760 12.2325 BFGS: 108 08:46:28 -463.276666 12.2050 BFGS: 109 08:46:28 -464.074786 12.1772 BFGS: 110 08:46:28 -464.870074 12.1492 BFGS: 111 08:46:28 -465.662668 12.1210 BFGS: 112 08:46:28 -466.449324 12.0927 BFGS: 113 08:46:28 -467.222133 12.0649 BFGS: 114 08:46:28 -468.005794 12.0361 BFGS: 115 08:46:28 -468.775110 12.0077 BFGS: 116 08:46:28 -469.547467 11.9786 BFGS: 117 08:46:28 -470.323266 11.9493 BFGS: 118 08:46:28 -471.093055 11.9202 BFGS: 119 08:46:28 -471.855230 11.8910 BFGS: 120 08:46:28 -472.620039 11.8612 BFGS: 121 08:46:28 -473.378524 11.8319 BFGS: 122 08:46:28 -474.132146 11.8023 BFGS: 123 08:46:28 -474.891660 11.7720 BFGS: 124 08:46:28 -475.642990 11.7419 BFGS: 125 08:46:28 -476.396489 11.7114 BFGS: 126 08:46:28 -477.147790 11.6808 BFGS: 127 08:46:28 -477.896631 11.6500 BFGS: 128 08:46:28 -478.642633 11.6191 BFGS: 129 08:46:28 -479.382897 11.5882 BFGS: 130 08:46:28 -480.123230 11.5571 BFGS: 131 08:46:28 -480.861675 11.5258 BFGS: 132 08:46:28 -481.596613 11.4944 BFGS: 133 08:46:28 -482.329394 11.4629 BFGS: 134 08:46:28 -483.056612 11.4314 BFGS: 135 08:46:28 -483.770665 11.4006 BFGS: 136 08:46:28 -484.496540 11.3687 BFGS: 137 08:46:28 -485.216417 11.3368 BFGS: 138 08:46:28 -485.936938 11.3047 BFGS: 139 08:46:28 -486.652447 11.2729 BFGS: 140 08:46:28 -487.368246 11.2406 BFGS: 141 08:46:28 -488.081245 11.2083 BFGS: 142 08:46:28 -488.792107 11.1759 BFGS: 143 08:46:28 -489.500268 11.1434 BFGS: 144 08:46:28 -490.206160 11.1108 BFGS: 145 08:46:28 -490.904023 11.0782 BFGS: 146 08:46:28 -491.604845 11.0455 BFGS: 147 08:46:28 -492.302780 11.0127 BFGS: 148 08:46:28 -492.998410 10.9798 BFGS: 149 08:46:28 -493.680989 10.9477 BFGS: 150 08:46:28 -494.372365 10.9147 BFGS: 151 08:46:28 -495.061337 10.8816 BFGS: 152 08:46:28 -495.742279 10.8490 BFGS: 153 08:46:28 -496.425831 10.8159 BFGS: 154 08:46:28 -497.102219 10.7832 BFGS: 155 08:46:28 -497.781696 10.7499 BFGS: 156 08:46:28 -498.458381 10.7165 BFGS: 157 08:46:28 -499.132532 10.6831 BFGS: 158 08:46:28 -499.802313 10.6497 BFGS: 159 08:46:28 -500.471804 10.6163 BFGS: 160 08:46:28 -501.139256 10.5828 BFGS: 161 08:46:28 -501.798514 10.5492 BFGS: 162 08:46:28 -502.458807 10.5159 BFGS: 163 08:46:28 -503.119412 10.4823 BFGS: 164 08:46:29 -503.775000 10.4487 BFGS: 165 08:46:29 -504.431566 10.4150 BFGS: 166 08:46:29 -505.084977 10.3813 BFGS: 167 08:46:29 -505.734179 10.3477 BFGS: 168 08:46:29 -506.383039 10.3139 BFGS: 169 08:46:29 -507.026539 10.2802 BFGS: 170 08:46:29 -507.665809 10.2466 BFGS: 171 08:46:29 -508.305695 10.2129 BFGS: 172 08:46:29 -508.940233 10.1793 BFGS: 173 08:46:29 -509.578020 10.1455 BFGS: 174 08:46:29 -510.213858 10.1117 BFGS: 175 08:46:29 -510.841488 10.0782 BFGS: 176 08:46:29 -511.472286 10.0443 BFGS: 177 08:46:29 -512.101432 10.0104 BFGS: 178 08:46:29 -512.725073 9.9765 BFGS: 179 08:46:29 -513.349790 9.9427 BFGS: 180 08:46:29 -513.972172 9.9088 BFGS: 181 08:46:29 -514.589361 9.8751 BFGS: 182 08:46:29 -515.206595 9.8413 BFGS: 183 08:46:29 -515.822271 9.8074 BFGS: 184 08:46:29 -516.429623 9.7738 BFGS: 185 08:46:29 -517.040852 9.7400 BFGS: 186 08:46:29 -517.644580 9.7065 BFGS: 187 08:46:29 -518.236777 9.6737 BFGS: 188 08:46:29 -518.841463 9.6399 BFGS: 189 08:46:29 -519.444134 9.6061 BFGS: 190 08:46:29 -520.044094 9.5723 BFGS: 191 08:46:29 -520.641932 9.5385 BFGS: 192 08:46:29 -521.226267 9.5053 BFGS: 193 08:46:29 -521.819814 9.4715 BFGS: 194 08:46:29 -522.408505 9.4379 BFGS: 195 08:46:29 -522.995256 9.4042 BFGS: 196 08:46:29 -523.579363 9.3706 BFGS: 197 08:46:29 -524.164531 9.3369 BFGS: 198 08:46:29 -524.747710 9.3033 BFGS: 199 08:46:29 -525.328490 9.2697 BFGS: 200 08:46:29 -525.906740 9.2361 BFGS: 201 08:46:29 -526.478081 9.2029 BFGS: 202 08:46:29 -527.052276 9.1694 BFGS: 203 08:46:29 -527.624235 9.1359 BFGS: 204 08:46:29 -528.194516 9.1024 BFGS: 205 08:46:29 -528.762140 9.0690 BFGS: 206 08:46:29 -529.328168 9.0357 BFGS: 207 08:46:29 -529.892296 9.0023 BFGS: 208 08:46:29 -530.453959 8.9690 BFGS: 209 08:46:29 -531.013464 8.9358 BFGS: 210 08:46:29 -531.571279 8.9025 BFGS: 211 08:46:29 -532.126019 8.8694 BFGS: 212 08:46:29 -532.679105 8.8363 BFGS: 213 08:46:29 -533.230175 8.8032 BFGS: 214 08:46:29 -533.776667 8.7704 BFGS: 215 08:46:29 -534.318176 8.7374 BFGS: 216 08:46:29 -534.863295 8.7045 BFGS: 217 08:46:29 -535.406290 8.6716 BFGS: 218 08:46:29 -535.947374 8.6387 BFGS: 219 08:46:29 -536.483190 8.6061 BFGS: 220 08:46:29 -537.020015 8.5733 BFGS: 221 08:46:29 -537.554418 8.5406 BFGS: 222 08:46:30 -538.087062 8.5079 BFGS: 223 08:46:30 -538.617190 8.4754 BFGS: 224 08:46:30 -539.139976 8.4431 BFGS: 225 08:46:30 -539.660745 8.4108 BFGS: 226 08:46:30 -540.184704 8.3783 BFGS: 227 08:46:30 -540.707255 8.3460 BFGS: 228 08:46:30 -541.227847 8.3136 BFGS: 229 08:46:30 -541.745866 8.2814 BFGS: 230 08:46:30 -542.262321 8.2491 BFGS: 231 08:46:30 -542.776767 8.2170 BFGS: 232 08:46:30 -543.286668 8.1850 BFGS: 233 08:46:30 -543.796903 8.1530 BFGS: 234 08:46:30 -544.305445 8.1210 BFGS: 235 08:46:30 -544.809203 8.0892 BFGS: 236 08:46:30 -545.313434 8.0574 BFGS: 237 08:46:30 -545.816071 8.0256 BFGS: 238 08:46:30 -546.316195 7.9939 BFGS: 239 08:46:30 -546.814130 7.9622 BFGS: 240 08:46:30 -547.310807 7.9307 BFGS: 241 08:46:30 -547.805182 7.8991 BFGS: 242 08:46:30 -548.297134 7.8677 BFGS: 243 08:46:30 -548.771198 7.8367 BFGS: 244 08:46:30 -549.257149 7.8056 BFGS: 245 08:46:30 -549.744016 7.7744 BFGS: 246 08:46:30 -550.228752 7.7432 BFGS: 247 08:46:30 -550.711595 7.7121 BFGS: 248 08:46:30 -551.192209 7.6811 BFGS: 249 08:46:30 -551.667925 7.6504 BFGS: 250 08:46:30 -552.144954 7.6195 BFGS: 251 08:46:30 -552.617329 7.5887 BFGS: 252 08:46:30 -553.089964 7.5580 BFGS: 253 08:46:30 -553.561138 7.5273 BFGS: 254 08:46:30 -554.030675 7.4967 BFGS: 255 08:46:30 -554.480647 7.4670 BFGS: 256 08:46:30 -554.946083 7.4365 BFGS: 257 08:46:30 -555.409468 7.4061 BFGS: 258 08:46:30 -555.870439 7.3758 BFGS: 259 08:46:30 -556.327607 7.3456 BFGS: 260 08:46:30 -556.785621 7.3154 BFGS: 261 08:46:30 -557.230486 7.2858 BFGS: 262 08:46:30 -557.684748 7.2558 BFGS: 263 08:46:30 -558.131623 7.2262 BFGS: 264 08:46:30 -558.582543 7.1963 BFGS: 265 08:46:30 -559.030733 7.1665 BFGS: 266 08:46:30 -559.477478 7.1368 BFGS: 267 08:46:30 -559.922394 7.1072 BFGS: 268 08:46:30 -560.365406 7.0776 BFGS: 269 08:46:30 -560.806443 7.0482 BFGS: 270 08:46:30 -561.234672 7.0196 BFGS: 271 08:46:30 -561.672449 6.9903 BFGS: 272 08:46:30 -562.108037 6.9611 BFGS: 273 08:46:30 -562.541406 6.9319 BFGS: 274 08:46:30 -562.970526 6.9031 BFGS: 275 08:46:30 -563.400872 6.8741 BFGS: 276 08:46:30 -563.829088 6.8452 BFGS: 277 08:46:30 -564.254902 6.8163 BFGS: 278 08:46:30 -564.673980 6.7879 BFGS: 279 08:46:30 -565.096728 6.7592 BFGS: 280 08:46:30 -565.505839 6.7315 BFGS: 281 08:46:30 -565.925282 6.7030 BFGS: 282 08:46:30 -566.340070 6.6747 BFGS: 283 08:46:30 -566.740959 6.6470 BFGS: 284 08:46:30 -567.154819 6.6187 BFGS: 285 08:46:31 -567.564471 6.5907 BFGS: 286 08:46:31 -567.974357 6.5626 BFGS: 287 08:46:31 -568.377556 6.5347 BFGS: 288 08:46:31 -568.781129 6.5070 BFGS: 289 08:46:31 -569.183107 6.4791 BFGS: 290 08:46:31 -569.586453 6.4514 BFGS: 291 08:46:31 -569.988297 6.4237 BFGS: 292 08:46:31 -570.388003 6.3961 BFGS: 293 08:46:31 -570.780493 6.3687 BFGS: 294 08:46:31 -571.176663 6.3413 BFGS: 295 08:46:31 -571.571158 6.3139 BFGS: 296 08:46:31 -571.963988 6.2867 BFGS: 297 08:46:31 -572.355310 6.2595 BFGS: 298 08:46:31 -572.744404 6.2324 BFGS: 299 08:46:31 -573.132413 6.2054 BFGS: 300 08:46:31 -573.518225 6.1784 BFGS: 301 08:46:31 -573.899838 6.1516 BFGS: 302 08:46:31 -574.282559 6.1249 BFGS: 303 08:46:31 -574.658067 6.0983 BFGS: 304 08:46:31 -575.031785 6.0720 BFGS: 305 08:46:31 -575.409452 6.0455 BFGS: 306 08:46:31 -575.785142 6.0191 BFGS: 307 08:46:31 -576.154088 5.9932 BFGS: 308 08:46:31 -576.523823 5.9670 BFGS: 309 08:46:31 -576.894950 5.9408 BFGS: 310 08:46:31 -577.264231 5.9147 BFGS: 311 08:46:31 -577.628530 5.8889 BFGS: 312 08:46:31 -577.994551 5.8630 BFGS: 313 08:46:31 -578.358858 5.8372 BFGS: 314 08:46:31 -578.721523 5.8115 BFGS: 315 08:46:31 -579.082041 5.7858 BFGS: 316 08:46:31 -579.427182 5.7612 BFGS: 317 08:46:31 -579.782220 5.7357 BFGS: 318 08:46:31 -580.138179 5.7103 BFGS: 319 08:46:31 -580.487246 5.6855 BFGS: 320 08:46:31 -580.840189 5.6603 BFGS: 321 08:46:31 -581.191529 5.6352 BFGS: 322 08:46:31 -581.541228 5.6101 BFGS: 323 08:46:31 -581.889485 5.5851 BFGS: 324 08:46:31 -582.235779 5.5602 BFGS: 325 08:46:31 -582.580733 5.5354 BFGS: 326 08:46:31 -582.923801 5.5108 BFGS: 327 08:46:31 -583.264972 5.4861 BFGS: 328 08:46:31 -583.605150 5.4616 BFGS: 329 08:46:31 -583.943647 5.4371 BFGS: 330 08:46:31 -584.280355 5.4128 BFGS: 331 08:46:31 -584.601659 5.3891 BFGS: 332 08:46:31 -584.930011 5.3653 BFGS: 333 08:46:31 -585.262374 5.3412 BFGS: 334 08:46:31 -585.593250 5.3172 BFGS: 335 08:46:31 -585.922017 5.2933 BFGS: 336 08:46:31 -586.249623 5.2694 BFGS: 337 08:46:31 -586.575930 5.2457 BFGS: 338 08:46:31 -586.876621 5.2223 BFGS: 339 08:46:31 -587.199598 5.1987 BFGS: 340 08:46:31 -587.521152 5.1752 BFGS: 341 08:46:31 -587.841221 5.1518 BFGS: 342 08:46:31 -588.160060 5.1285 BFGS: 343 08:46:31 -588.476415 5.1052 BFGS: 344 08:46:31 -588.791704 5.0821 BFGS: 345 08:46:31 -589.105620 5.0590 BFGS: 346 08:46:31 -589.412403 5.0360 BFGS: 347 08:46:32 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08:48:58 -660.670406 0.0000 BFGS: 9855 08:48:58 -660.670398 0.0000 BFGS: 9856 08:48:58 -660.670406 0.0000 BFGS: 9857 08:48:58 -660.670405 0.0000 BFGS: 9858 08:48:58 -660.670406 0.0000 BFGS: 9859 08:48:58 -660.670406 0.0000 BFGS: 9860 08:48:58 -660.670405 0.0000 BFGS: 9861 08:48:58 -660.670406 0.0000 BFGS: 9862 08:48:58 -660.670406 0.0000 BFGS: 9863 08:48:58 -660.670396 0.0000 BFGS: 9864 08:48:58 -660.670406 0.0000 BFGS: 9865 08:48:58 -660.670406 0.0000 BFGS: 9866 08:48:58 -660.670406 0.0000 BFGS: 9867 08:48:58 -660.670405 0.0000 BFGS: 9868 08:48:58 -660.670406 0.0000 BFGS: 9869 08:48:58 -660.670406 0.0000 BFGS: 9870 08:48:58 -660.670405 0.0000 BFGS: 9871 08:48:58 -660.670402 0.0000 BFGS: 9872 08:48:58 -660.670405 0.0000 BFGS: 9873 08:48:58 -660.670406 0.0000 BFGS: 9874 08:48:58 -660.670398 0.0000 BFGS: 9875 08:48:58 -660.670406 0.0000 BFGS: 9876 08:48:58 -660.670405 0.0000 BFGS: 9877 08:48:58 -660.670406 0.0000 BFGS: 9878 08:48:58 -660.670406 0.0000 BFGS: 9879 08:48:58 -660.670405 0.0000 BFGS: 9880 08:48:58 -660.670406 0.0000 BFGS: 9881 08:48:58 -660.670406 0.0000 BFGS: 9882 08:48:58 -660.670396 0.0000 BFGS: 9883 08:48:58 -660.670406 0.0000 BFGS: 9884 08:48:58 -660.670406 0.0000 BFGS: 9885 08:48:58 -660.670406 0.0000 BFGS: 9886 08:48:58 -660.670405 0.0000 BFGS: 9887 08:48:58 -660.670406 0.0000 BFGS: 9888 08:48:58 -660.670406 0.0000 BFGS: 9889 08:48:58 -660.670396 0.0000 BFGS: 9890 08:48:58 -660.670406 0.0000 BFGS: 9891 08:48:58 -660.670406 0.0000 BFGS: 9892 08:48:58 -660.670406 0.0000 BFGS: 9893 08:48:58 -660.670405 0.0000 BFGS: 9894 08:48:59 -660.670406 0.0000 BFGS: 9895 08:48:59 -660.670406 0.0000 BFGS: 9896 08:48:59 -660.670405 0.0000 BFGS: 9897 08:48:59 -660.670406 0.0000 BFGS: 9898 08:48:59 -660.670398 0.0000 BFGS: 9899 08:48:59 -660.670406 0.0000 BFGS: 9900 08:48:59 -660.670405 0.0000 BFGS: 9901 08:48:59 -660.670406 0.0000 BFGS: 9902 08:48:59 -660.670406 0.0000 BFGS: 9903 08:48:59 -660.670405 0.0000 BFGS: 9904 08:48:59 -660.670406 0.0000 BFGS: 9905 08:48:59 -660.670406 0.0000 BFGS: 9906 08:48:59 -660.670396 0.0000 BFGS: 9907 08:48:59 -660.670406 0.0000 BFGS: 9908 08:48:59 -660.670406 0.0000 BFGS: 9909 08:48:59 -660.670406 0.0000 BFGS: 9910 08:48:59 -660.670405 0.0000 BFGS: 9911 08:48:59 -660.670406 0.0000 BFGS: 9912 08:48:59 -660.670406 0.0000 BFGS: 9913 08:48:59 -660.670405 0.0000 BFGS: 9914 08:48:59 -660.670402 0.0000 BFGS: 9915 08:48:59 -660.670405 0.0000 BFGS: 9916 08:48:59 -660.670406 0.0000 BFGS: 9917 08:48:59 -660.670398 0.0000 BFGS: 9918 08:48:59 -660.670406 0.0000 BFGS: 9919 08:48:59 -660.670405 0.0000 BFGS: 9920 08:48:59 -660.670406 0.0000 BFGS: 9921 08:48:59 -660.670406 0.0000 BFGS: 9922 08:48:59 -660.670405 0.0000 BFGS: 9923 08:48:59 -660.670406 0.0000 BFGS: 9924 08:48:59 -660.670406 0.0000 BFGS: 9925 08:48:59 -660.670396 0.0000 BFGS: 9926 08:48:59 -660.670406 0.0000 BFGS: 9927 08:48:59 -660.670406 0.0000 BFGS: 9928 08:48:59 -660.670406 0.0000 BFGS: 9929 08:48:59 -660.670405 0.0000 BFGS: 9930 08:48:59 -660.670406 0.0000 BFGS: 9931 08:48:59 -660.670406 0.0000 BFGS: 9932 08:48:59 -660.670396 0.0000 BFGS: 9933 08:48:59 -660.670406 0.0000 BFGS: 9934 08:48:59 -660.670406 0.0000 BFGS: 9935 08:48:59 -660.670406 0.0000 BFGS: 9936 08:48:59 -660.670405 0.0000 BFGS: 9937 08:48:59 -660.670406 0.0000 BFGS: 9938 08:48:59 -660.670406 0.0000 BFGS: 9939 08:48:59 -660.670405 0.0000 BFGS: 9940 08:48:59 -660.670406 0.0000 BFGS: 9941 08:48:59 -660.670398 0.0000 BFGS: 9942 08:48:59 -660.670406 0.0000 BFGS: 9943 08:48:59 -660.670405 0.0000 BFGS: 9944 08:48:59 -660.670406 0.0000 BFGS: 9945 08:48:59 -660.670406 0.0000 BFGS: 9946 08:48:59 -660.670405 0.0000 BFGS: 9947 08:48:59 -660.670406 0.0000 BFGS: 9948 08:48:59 -660.670406 0.0000 BFGS: 9949 08:48:59 -660.670396 0.0000 BFGS: 9950 08:48:59 -660.670406 0.0000 BFGS: 9951 08:48:59 -660.670406 0.0000 BFGS: 9952 08:48:59 -660.670406 0.0000 BFGS: 9953 08:48:59 -660.670405 0.0000 BFGS: 9954 08:48:59 -660.670406 0.0000 BFGS: 9955 08:48:59 -660.670406 0.0000 BFGS: 9956 08:48:59 -660.670405 0.0000 BFGS: 9957 08:48:59 -660.670402 0.0000 BFGS: 9958 08:48:59 -660.670405 0.0000 BFGS: 9959 08:48:59 -660.670406 0.0000 BFGS: 9960 08:48:59 -660.670398 0.0000 BFGS: 9961 08:49:00 -660.670406 0.0000 BFGS: 9962 08:49:00 -660.670405 0.0000 BFGS: 9963 08:49:00 -660.670406 0.0000 BFGS: 9964 08:49:00 -660.670406 0.0000 BFGS: 9965 08:49:00 -660.670405 0.0000 BFGS: 9966 08:49:00 -660.670406 0.0000 BFGS: 9967 08:49:00 -660.670406 0.0000 BFGS: 9968 08:49:00 -660.670396 0.0000 BFGS: 9969 08:49:00 -660.670406 0.0000 BFGS: 9970 08:49:00 -660.670406 0.0000 BFGS: 9971 08:49:00 -660.670406 0.0000 BFGS: 9972 08:49:00 -660.670405 0.0000 BFGS: 9973 08:49:00 -660.670406 0.0000 BFGS: 9974 08:49:00 -660.670406 0.0000 BFGS: 9975 08:49:00 -660.670396 0.0000 BFGS: 9976 08:49:00 -660.670406 0.0000 BFGS: 9977 08:49:00 -660.670406 0.0000 BFGS: 9978 08:49:00 -660.670406 0.0000 BFGS: 9979 08:49:00 -660.670405 0.0000 BFGS: 9980 08:49:00 -660.670406 0.0000 BFGS: 9981 08:49:00 -660.670406 0.0000 BFGS: 9982 08:49:00 -660.670405 0.0000 BFGS: 9983 08:49:00 -660.670406 0.0000 BFGS: 9984 08:49:00 -660.670398 0.0000 BFGS: 9985 08:49:00 -660.670406 0.0000 BFGS: 9986 08:49:00 -660.670405 0.0000 BFGS: 9987 08:49:00 -660.670406 0.0000 BFGS: 9988 08:49:00 -660.670406 0.0000 BFGS: 9989 08:49:00 -660.670405 0.0000 BFGS: 9990 08:49:00 -660.670406 0.0000 BFGS: 9991 08:49:00 -660.670406 0.0000 BFGS: 9992 08:49:00 -660.670396 0.0000 BFGS: 9993 08:49:00 -660.670406 0.0000 BFGS: 9994 08:49:00 -660.670406 0.0000 BFGS: 9995 08:49:00 -660.670406 0.0000 BFGS: 9996 08:49:00 -660.670405 0.0000 BFGS: 9997 08:49:00 -660.670406 0.0000 BFGS: 9998 08:49:00 -660.670406 0.0000 BFGS: 9999 08:49:00 -660.670405 0.0000 BFGS: 10000 08:49:00 -660.670402 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4267880825234612e-07 eV/Angstrom Maximum stress component: 5.3872464005053326e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.125 0.125 0.125 ] [0.875 0.875 0.125 ] [0.875 0.125 0.875 ] [0.125 0.875 0.875 ] [0.375 0.375 0.125 ] [0.375 0.125 0.375 ] [0.125 0.375 0.375 ] [0.125 0.625 0.625 ] [0.875 0.375 0.625 ] [0.875 0.625 0.375 ] [0.375 0.875 0.625 ] [0.375 0.625 0.875 ] [0.625 0.125 0.625 ] [0.625 0.875 0.375 ] [0.625 0.375 0.875 ] [0.625 0.625 0.125 ] [0.306912 0. 0. ] [0.693088 0. 0. ] [0.943088 0.25 0.25 ] [0.556912 0.25 0.25 ] [0.306912 0.5 0.5 ] [0.693088 0.5 0.5 ] [0.943088 0.75 0.75 ] [0.556912 0.75 0.75 ] [0.806912 0. 0.5 ] [0.193088 0. 0.5 ] [0.443088 0.25 0.75 ] [0.056912 0.25 0.75 ] [0.806912 0.5 0. ] [0.193088 0.5 0. ] [0.443088 0.75 0.25 ] [0.056912 0.75 0.25 ] [0. 0.18667207 0. ] [0. 0.81332793 0. ] [0.25 0.06332793 0.25 ] [0.25 0.43667207 0.25 ] [0. 0.68667207 0.5 ] [0. 0.31332793 0.5 ] [0.25 0.56332793 0.75 ] [0.25 0.93667207 0.75 ] [0.5 0.18667207 0.5 ] [0.5 0.81332793 0.5 ] [0.75 0.06332793 0.75 ] [0.75 0.43667207 0.75 ] [0.5 0.68667207 0. ] [0.5 0.31332793 0. ] [0.75 0.56332793 0.25 ] [0.75 0.93667207 0.25 ]] cellpar = Cell([9.430377921286018, 14.937772795824031, 4.815350747691102]) forces = [[ 7.80062579e-24 -4.94249442e-23 -7.46843396e-25] [-3.90031289e-24 -4.94249442e-23 1.24473899e-24] [ 1.95015645e-24 9.88498884e-23 2.48947799e-25] [-1.95015645e-24 2.96549665e-22 9.95791195e-25] [ 1.75514080e-23 -1.97699777e-22 9.95791195e-25] [-1.17009387e-23 1.48274833e-22 -1.24473899e-24] [-2.14517209e-23 2.96549665e-22 -1.49368679e-24] [-3.90031289e-24 3.45974609e-22 1.24473899e-24] [ 9.75078223e-24 1.97699777e-22 9.95791195e-25] [-3.90031289e-24 1.48274833e-22 7.46843396e-25] [ 1.95015645e-24 9.88498884e-23 -1.49368679e-24] [-3.90031289e-24 1.48274833e-22 -1.24473899e-24] [ 1.95015645e-24 9.88498884e-23 7.46843396e-25] [-1.17009387e-23 6.42524275e-22 3.23632138e-24] [-9.75078223e-24 3.95399554e-22 4.97895598e-25] [ 3.90031289e-24 3.45974609e-22 -1.24473899e-24] [ 1.42678808e-07 -9.88498884e-23 4.97895598e-25] [-1.42678808e-07 -1.97699777e-22 4.97895598e-25] [-1.42678808e-07 1.97699777e-22 4.97834819e-25] [ 1.42678808e-07 9.88498884e-23 -1.49362601e-24] [ 1.42678808e-07 4.94249442e-23 1.49368679e-24] [-1.42678808e-07 -2.96549665e-22 9.95791195e-25] [-1.42678808e-07 -9.88498884e-23 -9.95791195e-25] [ 1.42678808e-07 -1.48274833e-22 -1.49368679e-24] [ 1.42678808e-07 -1.97699777e-22 -4.97895598e-25] [-1.42678808e-07 -9.88498884e-23 1.49368679e-24] [-1.42678808e-07 9.88498413e-23 -4.97834819e-25] [ 1.42678808e-07 1.97699730e-22 -4.97956376e-25] [ 1.42678808e-07 9.88498884e-23 9.95791195e-25] [-1.42678808e-07 1.48274833e-22 1.49368679e-24] [-1.42678808e-07 -4.94249206e-23 -1.49371718e-24] [ 1.42678808e-07 2.96549689e-22 -9.95776001e-25] [ 3.57084310e-28 7.07560611e-08 0.00000000e+00] [ 1.19028103e-28 -7.07560611e-08 3.03891356e-29] [ 1.19028103e-28 -7.07560611e-08 -1.51945678e-29] [-8.33196724e-28 7.07560611e-08 4.55837034e-29] [ 8.92710776e-29 7.07560611e-08 3.03891356e-29] [ 1.19028103e-28 -7.07560611e-08 -1.51945678e-29] [ 1.19028103e-28 -7.07560611e-08 -1.51945678e-29] [ 1.19028103e-28 7.07560611e-08 -4.55837034e-29] [-1.19028103e-28 7.07560611e-08 1.51945678e-29] [ 8.33196724e-28 -7.07560611e-08 3.03891356e-29] [-3.57084310e-28 -7.07560611e-08 0.00000000e+00] [-1.19028103e-28 7.07560611e-08 -6.07782712e-29] [-1.19028103e-28 7.07560611e-08 1.48384451e-29] [-1.19028103e-28 -7.07560611e-08 5.18752041e-29] [-1.19028103e-28 -7.07560611e-08 0.00000000e+00] [-5.95140517e-28 7.07560611e-08 -1.51945678e-29]] stress = [-3.43556156e-09 -5.38724640e-09 1.00843619e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.763966705598444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0