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 18:58:17 -316.793283 19.205807 BFGS: 1 18:58:17 -330.921218 15.151475 BFGS: 2 18:58:17 -335.857778 15.209427 BFGS: 3 18:58:17 -339.181363 15.198406 BFGS: 4 18:58:17 -341.906359 15.120314 BFGS: 5 18:58:17 -344.373347 15.026573 BFGS: 6 18:58:17 -346.690660 14.914764 BFGS: 7 18:58:17 -348.915258 14.795178 BFGS: 8 18:58:17 -351.088844 14.667937 BFGS: 9 18:58:17 -353.218539 14.536260 BFGS: 10 18:58:17 -355.325998 14.400886 BFGS: 11 18:58:18 -357.367775 14.266186 BFGS: 12 18:58:18 -359.340461 14.132661 BFGS: 13 18:58:18 -361.251826 14.001595 BFGS: 14 18:58:18 -363.099764 13.873837 BFGS: 15 18:58:18 -364.896921 13.748450 BFGS: 16 18:58:18 -366.647165 13.626271 BFGS: 17 18:58:18 -368.354248 13.507002 BFGS: 18 18:58:18 -370.012395 13.391471 BFGS: 19 18:58:18 -371.619781 13.278795 BFGS: 20 18:58:18 -373.207672 13.240352 BFGS: 21 18:58:18 -374.760899 13.249743 BFGS: 22 18:58:18 -376.281096 13.258697 BFGS: 23 18:58:19 -377.767996 13.267188 BFGS: 24 18:58:19 -379.223721 13.275679 BFGS: 25 18:58:19 -380.657171 13.283118 BFGS: 26 18:58:19 -382.063312 13.290242 BFGS: 27 18:58:20 -383.448304 13.296609 BFGS: 28 18:58:21 -384.810724 13.302420 BFGS: 29 18:58:21 -386.145621 13.307902 BFGS: 30 18:58:22 -387.454971 13.312594 BFGS: 31 18:58:22 -388.755679 13.316715 BFGS: 32 18:58:23 -390.038922 13.320284 BFGS: 33 18:58:23 -391.302486 13.323516 BFGS: 34 18:58:24 -392.538040 13.326610 BFGS: 35 18:58:24 -393.772138 13.328426 BFGS: 36 18:58:24 -394.988150 13.329949 BFGS: 37 18:58:24 -396.192970 13.330600 BFGS: 38 18:58:24 -397.378685 13.331085 BFGS: 39 18:58:24 -398.556947 13.330595 BFGS: 40 18:58:24 -399.717408 13.329936 BFGS: 41 18:58:24 -400.871869 13.328273 BFGS: 42 18:58:24 -402.014183 13.326058 BFGS: 43 18:58:24 -403.143863 13.323413 BFGS: 44 18:58:25 -404.264875 13.320045 BFGS: 45 18:58:25 -405.376252 13.316144 BFGS: 46 18:58:26 -406.477901 13.311660 BFGS: 47 18:58:26 -407.567523 13.306955 BFGS: 48 18:58:26 -408.645096 13.301784 BFGS: 49 18:58:28 -409.719831 13.295659 BFGS: 50 18:58:30 -410.786220 13.289015 BFGS: 51 18:58:31 -411.841369 13.282048 BFGS: 52 18:58:31 -412.876692 13.274961 BFGS: 53 18:58:33 -413.907839 13.267914 BFGS: 54 18:58:33 -414.942840 13.259197 BFGS: 55 18:58:34 -415.970227 13.249989 BFGS: 56 18:58:34 -416.989090 13.240360 BFGS: 57 18:58:35 -418.003203 13.230146 BFGS: 58 18:58:36 -419.011353 13.219434 BFGS: 59 18:58:36 -420.001087 13.208859 BFGS: 60 18:58:37 -420.985748 13.197340 BFGS: 61 18:58:37 -421.972265 13.185488 BFGS: 62 18:58:37 -422.955218 13.172886 BFGS: 63 18:58:38 -423.932914 13.159828 BFGS: 64 18:58:39 -424.892813 13.147464 BFGS: 65 18:58:40 -425.856748 13.133803 BFGS: 66 18:58:41 -426.817266 13.119459 BFGS: 67 18:58:42 -427.746674 13.105633 BFGS: 68 18:58:42 -428.692220 13.090435 BFGS: 69 18:58:43 -429.632569 13.075057 BFGS: 70 18:58:44 -430.562526 13.059432 BFGS: 71 18:58:45 -431.499114 13.042932 BFGS: 72 18:58:46 -432.427958 13.026355 BFGS: 73 18:58:46 -433.346346 13.009424 BFGS: 74 18:58:47 -434.268618 12.991752 BFGS: 75 18:58:48 -435.183640 12.973776 BFGS: 76 18:58:48 -436.094799 12.955576 BFGS: 77 18:58:48 -437.004404 12.936765 BFGS: 78 18:58:49 -437.907922 12.917657 BFGS: 79 18:58:50 -438.808830 12.898145 BFGS: 80 18:58:51 -439.699357 12.878308 BFGS: 81 18:58:52 -440.580865 12.858760 BFGS: 82 18:58:52 -441.468841 12.838200 BFGS: 83 18:58:53 -442.342546 12.818319 BFGS: 84 18:58:54 -443.220852 12.797269 BFGS: 85 18:58:55 -444.092815 12.775839 BFGS: 86 18:58:55 -444.966244 12.753962 BFGS: 87 18:58:56 -445.833644 12.732097 BFGS: 88 18:58:57 -446.700019 12.709573 BFGS: 89 18:58:57 -447.559900 12.686957 BFGS: 90 18:58:57 -448.413498 12.664365 BFGS: 91 18:58:58 -449.257438 12.641611 BFGS: 92 18:58:58 -450.106888 12.617951 BFGS: 93 18:59:00 -450.953078 12.594177 BFGS: 94 18:59:01 -451.798146 12.569947 BFGS: 95 18:59:01 -452.640021 12.545438 BFGS: 96 18:59:02 -453.478464 12.520666 BFGS: 97 18:59:03 -454.313959 12.495628 BFGS: 98 18:59:03 -455.146256 12.470355 BFGS: 99 18:59:05 -455.971484 12.444841 BFGS: 100 18:59:06 -456.794294 12.419171 BFGS: 101 18:59:07 -457.616983 12.393141 BFGS: 102 18:59:07 -458.430593 12.367083 BFGS: 103 18:59:08 -459.246687 12.340589 BFGS: 104 18:59:08 -460.059904 12.313882 BFGS: 105 18:59:08 -460.864583 12.287064 BFGS: 106 18:59:09 -461.671829 12.259902 BFGS: 107 18:59:10 -462.475760 12.232524 BFGS: 108 18:59:11 -463.276666 12.204966 BFGS: 109 18:59:11 -464.074786 12.177170 BFGS: 110 18:59:13 -464.870074 12.149183 BFGS: 111 18:59:13 -465.662668 12.121000 BFGS: 112 18:59:13 -466.449324 12.092673 BFGS: 113 18:59:14 -467.222133 12.064863 BFGS: 114 18:59:15 -468.005794 12.036104 BFGS: 115 18:59:16 -468.775110 12.007654 BFGS: 116 18:59:16 -469.547467 11.978568 BFGS: 117 18:59:17 -470.323266 11.949323 BFGS: 118 18:59:18 -471.093055 11.920179 BFGS: 119 18:59:19 -471.855230 11.891006 BFGS: 120 18:59:19 -472.620039 11.861232 BFGS: 121 18:59:20 -473.378524 11.831885 BFGS: 122 18:59:21 -474.132146 11.802264 BFGS: 123 18:59:22 -474.891660 11.772034 BFGS: 124 18:59:23 -475.642990 11.741919 BFGS: 125 18:59:24 -476.396489 11.711441 BFGS: 126 18:59:25 -477.147790 11.680780 BFGS: 127 18:59:26 -477.896631 11.649985 BFGS: 128 18:59:27 -478.642633 11.619079 BFGS: 129 18:59:27 -479.382897 11.588212 BFGS: 130 18:59:28 -480.123230 11.557063 BFGS: 131 18:59:28 -480.861675 11.525764 BFGS: 132 18:59:29 -481.596613 11.494401 BFGS: 133 18:59:29 -482.329394 11.462895 BFGS: 134 18:59:30 -483.056612 11.431378 BFGS: 135 18:59:31 -483.770665 11.400581 BFGS: 136 18:59:32 -484.496540 11.368720 BFGS: 137 18:59:32 -485.216417 11.336757 BFGS: 138 18:59:33 -485.936938 11.304725 BFGS: 139 18:59:33 -486.652447 11.272883 BFGS: 140 18:59:34 -487.368246 11.240639 BFGS: 141 18:59:34 -488.081245 11.208315 BFGS: 142 18:59:35 -488.792107 11.175898 BFGS: 143 18:59:35 -489.500268 11.143400 BFGS: 144 18:59:35 -490.206160 11.110824 BFGS: 145 18:59:36 -490.904023 11.078201 BFGS: 146 18:59:36 -491.604845 11.045474 BFGS: 147 18:59:36 -492.302780 11.012672 BFGS: 148 18:59:37 -492.998410 10.979836 BFGS: 149 18:59:37 -493.680989 10.947687 BFGS: 150 18:59:38 -494.372365 10.914669 BFGS: 151 18:59:38 -495.061337 10.881604 BFGS: 152 18:59:39 -495.742279 10.849027 BFGS: 153 18:59:39 -496.425831 10.815864 BFGS: 154 18:59:40 -497.102219 10.783153 BFGS: 155 18:59:41 -497.781696 10.749861 BFGS: 156 18:59:41 -498.458381 10.716528 BFGS: 157 18:59:42 -499.132532 10.683148 BFGS: 158 18:59:42 -499.802313 10.649732 BFGS: 159 18:59:43 -500.471804 10.616278 BFGS: 160 18:59:44 -501.139256 10.582763 BFGS: 161 18:59:44 -501.798514 10.549230 BFGS: 162 18:59:45 -502.458807 10.515898 BFGS: 163 18:59:45 -503.119412 10.482272 BFGS: 164 18:59:46 -503.775000 10.448712 BFGS: 165 18:59:47 -504.431566 10.415021 BFGS: 166 18:59:47 -505.084977 10.381313 BFGS: 167 18:59:48 -505.734179 10.347667 BFGS: 168 18:59:48 -506.383039 10.313904 BFGS: 169 18:59:49 -507.026539 10.280163 BFGS: 170 18:59:49 -507.665809 10.246558 BFGS: 171 18:59:50 -508.305695 10.212900 BFGS: 172 18:59:51 -508.940233 10.179349 BFGS: 173 18:59:52 -509.578020 10.145510 BFGS: 174 18:59:53 -510.213858 10.111651 BFGS: 175 18:59:54 -510.841488 10.078157 BFGS: 176 18:59:54 -511.472286 10.044286 BFGS: 177 18:59:55 -512.101432 10.010405 BFGS: 178 18:59:55 -512.725073 9.976543 BFGS: 179 18:59:56 -513.349790 9.942659 BFGS: 180 18:59:57 -513.972172 9.908777 BFGS: 181 18:59:58 -514.589361 9.875108 BFGS: 182 18:59:58 -515.206595 9.841261 BFGS: 183 18:59:58 -515.822271 9.807388 BFGS: 184 18:59:59 -516.429623 9.773843 BFGS: 185 18:59:59 -517.040852 9.739982 BFGS: 186 19:00:00 -517.644580 9.706480 BFGS: 187 19:00:00 -518.236777 9.673729 BFGS: 188 19:00:01 -518.841463 9.639892 BFGS: 189 19:00:02 -519.444134 9.606066 BFGS: 190 19:00:02 -520.044094 9.572262 BFGS: 191 19:00:03 -520.641932 9.538493 BFGS: 192 19:00:03 -521.226267 9.505300 BFGS: 193 19:00:04 -521.819814 9.471536 BFGS: 194 19:00:04 -522.408505 9.437860 BFGS: 195 19:00:05 -522.995256 9.404155 BFGS: 196 19:00:05 -523.579363 9.370573 BFGS: 197 19:00:05 -524.164531 9.336915 BFGS: 198 19:00:06 -524.747710 9.303278 BFGS: 199 19:00:07 -525.328490 9.269671 BFGS: 200 19:00:07 -525.906740 9.236097 BFGS: 201 19:00:08 -526.478081 9.202875 BFGS: 202 19:00:08 -527.052276 9.169361 BFGS: 203 19:00:09 -527.624235 9.135892 BFGS: 204 19:00:09 -528.194516 9.102442 BFGS: 205 19:00:10 -528.762140 9.069044 BFGS: 206 19:00:11 -529.328168 9.035665 BFGS: 207 19:00:11 -529.892296 9.002322 BFGS: 208 19:00:11 -530.453959 8.969022 BFGS: 209 19:00:12 -531.013464 8.935763 BFGS: 210 19:00:13 -531.571279 8.902545 BFGS: 211 19:00:14 -532.126019 8.869380 BFGS: 212 19:00:15 -532.679105 8.836256 BFGS: 213 19:00:16 -533.230175 8.803178 BFGS: 214 19:00:17 -533.776667 8.770433 BFGS: 215 19:00:17 -534.318176 8.737441 BFGS: 216 19:00:18 -534.863295 8.704486 BFGS: 217 19:00:18 -535.406290 8.671578 BFGS: 218 19:00:19 -535.947374 8.638712 BFGS: 219 19:00:19 -536.483190 8.606074 BFGS: 220 19:00:21 -537.020015 8.573309 BFGS: 221 19:00:21 -537.554418 8.540601 BFGS: 222 19:00:22 -538.087062 8.507942 BFGS: 223 19:00:23 -538.617190 8.475353 BFGS: 224 19:00:23 -539.139976 8.443097 BFGS: 225 19:00:24 -539.660745 8.410772 BFGS: 226 19:00:24 -540.184704 8.378343 BFGS: 227 19:00:25 -540.707255 8.345959 BFGS: 228 19:00:25 -541.227847 8.313631 BFGS: 229 19:00:25 -541.745866 8.281360 BFGS: 230 19:00:26 -542.262321 8.249147 BFGS: 231 19:00:27 -542.776767 8.216993 BFGS: 232 19:00:28 -543.286668 8.184988 BFGS: 233 19:00:29 -543.796903 8.152961 BFGS: 234 19:00:30 -544.305445 8.120991 BFGS: 235 19:00:31 -544.809203 8.089214 BFGS: 236 19:00:32 -545.313434 8.057371 BFGS: 237 19:00:33 -545.816071 8.025588 BFGS: 238 19:00:33 -546.316195 7.993872 BFGS: 239 19:00:34 -546.814130 7.962249 BFGS: 240 19:00:35 -547.310807 7.930659 BFGS: 241 19:00:35 -547.805182 7.899145 BFGS: 242 19:00:36 -548.297134 7.867695 BFGS: 243 19:00:37 -548.771198 7.836710 BFGS: 244 19:00:37 -549.257149 7.805629 BFGS: 245 19:00:37 -549.744016 7.774372 BFGS: 246 19:00:37 -550.228752 7.743186 BFGS: 247 19:00:38 -550.711595 7.712070 BFGS: 248 19:00:38 -551.192209 7.681080 BFGS: 249 19:00:38 -551.667925 7.650356 BFGS: 250 19:00:39 -552.144954 7.619455 BFGS: 251 19:00:40 -552.617329 7.588748 BFGS: 252 19:00:40 -553.089964 7.558004 BFGS: 253 19:00:41 -553.561138 7.527316 BFGS: 254 19:00:41 -554.030675 7.496697 BFGS: 255 19:00:42 -554.480647 7.467005 BFGS: 256 19:00:42 -554.946083 7.436534 BFGS: 257 19:00:43 -555.409468 7.406133 BFGS: 258 19:00:43 -555.870439 7.375825 BFGS: 259 19:00:44 -556.327607 7.345582 BFGS: 260 19:00:44 -556.785621 7.315410 BFGS: 261 19:00:44 -557.230486 7.285825 BFGS: 262 19:00:45 -557.684748 7.255814 BFGS: 263 19:00:45 -558.131623 7.226203 BFGS: 264 19:00:46 -558.582543 7.196331 BFGS: 265 19:00:47 -559.030733 7.166540 BFGS: 266 19:00:47 -559.477478 7.136833 BFGS: 267 19:00:48 -559.922394 7.107192 BFGS: 268 19:00:49 -560.365406 7.077634 BFGS: 269 19:00:49 -560.806443 7.048155 BFGS: 270 19:00:50 -561.234672 7.019622 BFGS: 271 19:00:51 -561.672449 6.990300 BFGS: 272 19:00:52 -562.108037 6.961057 BFGS: 273 19:00:53 -562.541406 6.931903 BFGS: 274 19:00:54 -562.970526 6.903110 BFGS: 275 19:00:54 -563.400872 6.874118 BFGS: 276 19:00:54 -563.829088 6.845180 BFGS: 277 19:00:54 -564.254902 6.816344 BFGS: 278 19:00:54 -564.673980 6.787883 BFGS: 279 19:00:55 -565.096728 6.759195 BFGS: 280 19:00:55 -565.505839 6.731503 BFGS: 281 19:00:55 -565.925282 6.702982 BFGS: 282 19:00:56 -566.340070 6.674666 BFGS: 283 19:00:56 -566.740959 6.646977 BFGS: 284 19:00:56 -567.154819 6.618701 BFGS: 285 19:00:57 -567.564471 6.590729 BFGS: 286 19:00:57 -567.974357 6.562625 BFGS: 287 19:00:58 -568.377556 6.534655 BFGS: 288 19:00:58 -568.781129 6.506997 BFGS: 289 19:00:58 -569.183107 6.479138 BFGS: 290 19:00:58 -569.586453 6.451358 BFGS: 291 19:00:59 -569.988297 6.423661 BFGS: 292 19:00:59 -570.388003 6.396053 BFGS: 293 19:00:59 -570.780493 6.368715 BFGS: 294 19:01:00 -571.176663 6.341280 BFGS: 295 19:01:00 -571.571158 6.313943 BFGS: 296 19:01:00 -571.963988 6.286668 BFGS: 297 19:01:01 -572.355310 6.259479 BFGS: 298 19:01:02 -572.744404 6.232390 BFGS: 299 19:01:02 -573.132413 6.205369 BFGS: 300 19:01:03 -573.518225 6.178439 BFGS: 301 19:01:04 -573.899838 6.151646 BFGS: 302 19:01:04 -574.282559 6.124884 BFGS: 303 19:01:04 -574.658067 6.098289 BFGS: 304 19:01:05 -575.031785 6.071997 BFGS: 305 19:01:05 -575.409452 6.045492 BFGS: 306 19:01:05 -575.785142 6.019070 BFGS: 307 19:01:05 -576.154088 5.993232 BFGS: 308 19:01:05 -576.523823 5.966981 BFGS: 309 19:01:06 -576.894950 5.940815 BFGS: 310 19:01:06 -577.264231 5.914731 BFGS: 311 19:01:06 -577.628530 5.888933 BFGS: 312 19:01:06 -577.994551 5.863022 BFGS: 313 19:01:06 -578.358858 5.837195 BFGS: 314 19:01:07 -578.721523 5.811458 BFGS: 315 19:01:07 -579.082041 5.785807 BFGS: 316 19:01:08 -579.427182 5.761192 BFGS: 317 19:01:08 -579.782220 5.735710 BFGS: 318 19:01:09 -580.138179 5.710313 BFGS: 319 19:01:09 -580.487246 5.685549 BFGS: 320 19:01:10 -580.840189 5.660288 BFGS: 321 19:01:11 -581.191529 5.635152 BFGS: 322 19:01:12 -581.541228 5.610121 BFGS: 323 19:01:14 -581.889485 5.585118 BFGS: 324 19:01:15 -582.235779 5.560243 BFGS: 325 19:01:16 -582.580733 5.535443 BFGS: 326 19:01:16 -582.923801 5.510757 BFGS: 327 19:01:17 -583.264972 5.486140 BFGS: 328 19:01:18 -583.605150 5.461601 BFGS: 329 19:01:20 -583.943647 5.437146 BFGS: 330 19:01:20 -584.280355 5.412782 BFGS: 331 19:01:21 -584.601659 5.389115 BFGS: 332 19:01:21 -584.930011 5.365335 BFGS: 333 19:01:22 -585.262374 5.341221 BFGS: 334 19:01:23 -585.593250 5.317194 BFGS: 335 19:01:23 -585.922017 5.293268 BFGS: 336 19:01:24 -586.249623 5.269421 BFGS: 337 19:01:24 -586.575930 5.245651 BFGS: 338 19:01:25 -586.876621 5.222341 BFGS: 339 19:01:26 -587.199598 5.198743 BFGS: 340 19:01:26 -587.521152 5.175231 BFGS: 341 19:01:26 -587.841221 5.151803 BFGS: 342 19:01:27 -588.160060 5.128458 BFGS: 343 19:01:27 -588.476415 5.105217 BFGS: 344 19:01:28 -588.791704 5.082062 BFGS: 345 19:01:28 -589.105620 5.058990 BFGS: 346 19:01:29 -589.412403 5.035998 BFGS: 347 19:01:29 -589.723694 5.013084 BFGS: 348 19:01:30 -590.033366 4.990250 BFGS: 349 19:01:30 -590.341530 4.967506 BFGS: 350 19:01:31 -590.648439 4.944839 BFGS: 351 19:01:32 -590.950782 4.922289 BFGS: 352 19:01:33 -591.251797 4.900047 BFGS: 353 19:01:34 -591.554152 4.877635 BFGS: 354 19:01:35 -591.855339 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9959 20:10:11 -660.670406 0.000000 BFGS: 9960 20:10:12 -660.670398 0.000000 BFGS: 9961 20:10:12 -660.670406 0.000000 BFGS: 9962 20:10:12 -660.670405 0.000000 BFGS: 9963 20:10:12 -660.670406 0.000000 BFGS: 9964 20:10:13 -660.670406 0.000000 BFGS: 9965 20:10:14 -660.670405 0.000000 BFGS: 9966 20:10:14 -660.670406 0.000000 BFGS: 9967 20:10:14 -660.670406 0.000000 BFGS: 9968 20:10:14 -660.670396 0.000000 BFGS: 9969 20:10:14 -660.670406 0.000000 BFGS: 9970 20:10:15 -660.670406 0.000000 BFGS: 9971 20:10:15 -660.670406 0.000000 BFGS: 9972 20:10:15 -660.670405 0.000000 BFGS: 9973 20:10:15 -660.670406 0.000000 BFGS: 9974 20:10:16 -660.670406 0.000000 BFGS: 9975 20:10:16 -660.670396 0.000000 BFGS: 9976 20:10:17 -660.670406 0.000000 BFGS: 9977 20:10:17 -660.670406 0.000000 BFGS: 9978 20:10:18 -660.670406 0.000000 BFGS: 9979 20:10:18 -660.670405 0.000000 BFGS: 9980 20:10:18 -660.670406 0.000000 BFGS: 9981 20:10:19 -660.670406 0.000000 BFGS: 9982 20:10:19 -660.670405 0.000000 BFGS: 9983 20:10:19 -660.670406 0.000000 BFGS: 9984 20:10:20 -660.670398 0.000000 BFGS: 9985 20:10:20 -660.670406 0.000000 BFGS: 9986 20:10:20 -660.670405 0.000000 BFGS: 9987 20:10:21 -660.670406 0.000000 BFGS: 9988 20:10:21 -660.670406 0.000000 BFGS: 9989 20:10:21 -660.670405 0.000000 BFGS: 9990 20:10:22 -660.670406 0.000000 BFGS: 9991 20:10:22 -660.670406 0.000000 BFGS: 9992 20:10:23 -660.670396 0.000000 BFGS: 9993 20:10:23 -660.670406 0.000000 BFGS: 9994 20:10:23 -660.670406 0.000000 BFGS: 9995 20:10:23 -660.670406 0.000000 BFGS: 9996 20:10:24 -660.670405 0.000000 BFGS: 9997 20:10:24 -660.670406 0.000000 BFGS: 9998 20:10:24 -660.670406 0.000000 BFGS: 9999 20:10:24 -660.670405 0.000000 BFGS: 10000 20:10:24 -660.670402 0.000000 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