element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 19:02:44 -182.406569 24.5369 BFGS: 1 19:02:45 -196.625179 21.9645 BFGS: 2 19:02:45 -211.728928 19.5283 BFGS: 3 19:02:46 -230.034007 17.9450 BFGS: 4 19:02:47 -247.519373 16.7773 BFGS: 5 19:02:47 -263.501651 15.0631 BFGS: 6 19:02:47 -278.319719 13.4882 BFGS: 7 19:02:48 -290.250850 10.2789 BFGS: 8 19:02:48 -300.900304 7.8847 BFGS: 9 19:02:49 -308.432614 4.8979 BFGS: 10 19:02:50 -313.273780 3.4003 BFGS: 11 19:02:50 -315.407747 3.2800 BFGS: 12 19:02:52 -315.788856 3.6954 BFGS: 13 19:02:52 -316.362603 4.0664 BFGS: 14 19:02:53 -316.905890 4.2976 BFGS: 15 19:02:53 -317.451029 4.4727 BFGS: 16 19:02:54 -318.001562 4.6242 BFGS: 17 19:02:55 -318.558224 4.7611 BFGS: 18 19:02:55 -319.119046 4.8856 BFGS: 19 19:02:56 -319.684540 5.0116 BFGS: 20 19:02:56 -320.265895 5.1173 BFGS: 21 19:02:57 -320.825673 5.2389 BFGS: 22 19:02:58 -321.654429 5.1263 BFGS: 23 19:02:58 -322.338972 5.1298 BFGS: 24 19:02:58 -323.014216 5.1450 BFGS: 25 19:02:59 -323.682610 5.1650 BFGS: 26 19:03:00 -324.330508 5.2257 BFGS: 27 19:03:01 -324.991878 5.2721 BFGS: 28 19:03:02 -325.655812 5.3223 BFGS: 29 19:03:03 -326.326951 5.3678 BFGS: 30 19:03:04 -327.003351 5.4114 BFGS: 31 19:03:05 -327.685672 5.4546 BFGS: 32 19:03:05 -328.373092 5.4911 BFGS: 33 19:03:05 -329.064507 5.5240 BFGS: 34 19:03:06 -329.759187 5.5528 BFGS: 35 19:03:07 -330.455967 5.5773 BFGS: 36 19:03:08 -331.153617 5.5971 BFGS: 37 19:03:09 -331.850890 5.6159 BFGS: 38 19:03:10 -332.546679 5.6255 BFGS: 39 19:03:13 -333.241119 5.6263 BFGS: 40 19:03:14 -333.932257 5.6246 BFGS: 41 19:03:14 -334.618018 5.6125 BFGS: 42 19:03:15 -335.298412 5.5920 BFGS: 43 19:03:15 -335.971121 5.5655 BFGS: 44 19:03:16 -336.635773 5.5324 BFGS: 45 19:03:17 -337.291096 5.4938 BFGS: 46 19:03:17 -337.936759 5.4499 BFGS: 47 19:03:18 -338.572175 5.4017 BFGS: 48 19:03:19 -339.197386 5.3495 BFGS: 49 19:03:20 -339.812389 5.2944 BFGS: 50 19:03:21 -340.417679 5.2368 BFGS: 51 19:03:22 -341.013735 5.1775 BFGS: 52 19:03:22 -341.601486 5.1187 BFGS: 53 19:03:24 -342.181835 5.0577 BFGS: 54 19:03:25 -342.755730 4.9969 BFGS: 55 19:03:27 -343.324402 4.9365 BFGS: 56 19:03:29 -343.888923 4.8771 BFGS: 57 19:03:31 -344.450622 4.8189 BFGS: 58 19:03:31 -345.010506 4.7624 BFGS: 59 19:03:32 -345.569959 4.7076 BFGS: 60 19:03:32 -346.130747 4.6561 BFGS: 61 19:03:33 -346.693785 4.6097 BFGS: 62 19:03:34 -347.259505 4.5645 BFGS: 63 19:03:34 -347.828704 4.5185 BFGS: 64 19:03:34 -348.401788 4.4706 BFGS: 65 19:03:35 -348.988615 4.4284 BFGS: 66 19:03:37 -349.579354 4.4010 BFGS: 67 19:03:37 -350.100449 4.4047 BFGS: 68 19:03:38 -350.737675 4.3714 BFGS: 69 19:03:38 -351.390147 4.3568 BFGS: 70 19:03:39 -352.073381 4.3463 BFGS: 71 19:03:40 -352.793011 4.3406 BFGS: 72 19:03:41 -353.556785 4.3478 BFGS: 73 19:03:42 -354.365499 4.3706 BFGS: 74 19:03:42 -355.228086 4.4002 BFGS: 75 19:03:43 -356.153570 4.4430 BFGS: 76 19:03:43 -357.155630 4.5044 BFGS: 77 19:03:45 -358.252537 4.5777 BFGS: 78 19:03:46 -359.471433 4.6709 BFGS: 79 19:03:47 -360.854350 4.7880 BFGS: 80 19:03:48 -362.468194 4.9356 BFGS: 81 19:03:48 -364.425827 5.1236 BFGS: 82 19:03:48 -366.928814 5.3724 BFGS: 83 19:03:49 -370.112206 6.4813 BFGS: 84 19:03:49 -373.871370 8.0726 BFGS: 85 19:03:49 -378.128691 8.8269 BFGS: 86 19:03:49 -382.081259 6.1969 BFGS: 87 19:03:50 -383.670728 5.9514 BFGS: 88 19:03:50 -384.556908 5.9392 BFGS: 89 19:03:50 -385.383099 5.9428 BFGS: 90 19:03:51 -386.153775 5.9175 BFGS: 91 19:03:52 -386.889723 5.8780 BFGS: 92 19:03:53 -387.599815 5.8295 BFGS: 93 19:03:53 -388.289121 5.7861 BFGS: 94 19:03:54 -388.960187 5.7277 BFGS: 95 19:03:55 -389.614981 5.6671 BFGS: 96 19:03:56 -390.254683 5.6049 BFGS: 97 19:03:56 -390.880520 5.5418 BFGS: 98 19:03:56 -391.493725 5.4825 BFGS: 99 19:03:56 -392.095557 5.4199 BFGS: 100 19:03:56 -392.686374 5.3572 BFGS: 101 19:03:57 -393.267467 5.2955 BFGS: 102 19:03:57 -393.839661 5.2346 BFGS: 103 19:03:57 -394.403867 5.1748 BFGS: 104 19:03:57 -394.960903 5.1161 BFGS: 105 19:03:57 -395.511550 5.0586 BFGS: 106 19:03:57 -396.056532 5.0022 BFGS: 107 19:03:57 -396.596767 4.9511 BFGS: 108 19:03:57 -397.132772 4.8976 BFGS: 109 19:03:57 -397.664752 4.8444 BFGS: 110 19:03:57 -398.193547 4.7927 BFGS: 111 19:03:58 -398.719522 4.7419 BFGS: 112 19:03:58 -399.243174 4.6921 BFGS: 113 19:03:58 -399.765101 4.6469 BFGS: 114 19:03:58 -400.285387 4.5980 BFGS: 115 19:03:58 -400.804842 4.5514 BFGS: 116 19:03:58 -401.323345 4.5051 BFGS: 117 19:03:58 -401.841417 4.4597 BFGS: 118 19:03:58 -402.359289 4.4151 BFGS: 119 19:03:59 -402.877446 4.3746 BFGS: 120 19:04:00 -403.396081 4.3342 BFGS: 121 19:04:00 -403.915311 4.2903 BFGS: 122 19:04:01 -404.435726 4.2525 BFGS: 123 19:04:02 -404.957328 4.2111 BFGS: 124 19:04:03 -405.480160 4.1698 BFGS: 125 19:04:03 -406.004270 4.1286 BFGS: 126 19:04:04 -406.529774 4.0876 BFGS: 127 19:04:05 -407.056575 4.0467 BFGS: 128 19:04:05 -407.584411 4.0070 BFGS: 129 19:04:06 -408.114746 3.9662 BFGS: 130 19:04:07 -408.648038 3.9252 BFGS: 131 19:04:07 -409.185901 3.8846 BFGS: 132 19:04:07 -409.730363 3.8867 BFGS: 133 19:04:08 -410.284271 3.9914 BFGS: 134 19:04:09 -410.851334 4.1013 BFGS: 135 19:04:10 -411.436732 4.2149 BFGS: 136 19:04:11 -412.048169 4.3344 BFGS: 137 19:04:12 -412.697448 4.4611 BFGS: 138 19:04:13 -413.403259 4.5990 BFGS: 139 19:04:14 -414.187736 4.7426 BFGS: 140 19:04:14 -415.084682 4.8966 BFGS: 141 19:04:15 -416.136408 5.0550 BFGS: 142 19:04:16 -417.388884 5.2112 BFGS: 143 19:04:17 -418.891592 5.3561 BFGS: 144 19:04:17 -420.701697 5.4850 BFGS: 145 19:04:18 -422.890782 5.5937 BFGS: 146 19:04:20 -425.552678 5.6811 BFGS: 147 19:04:21 -428.796558 5.9292 BFGS: 148 19:04:21 -432.774015 6.5210 BFGS: 149 19:04:23 -437.644825 7.1907 BFGS: 150 19:04:23 -443.592256 7.9160 BFGS: 151 19:04:24 -450.772534 8.6003 BFGS: 152 19:04:25 -459.143500 8.9510 BFGS: 153 19:04:26 -467.636523 8.2869 BFGS: 154 19:04:27 -472.593599 6.8407 BFGS: 155 19:04:28 -474.946735 5.9093 BFGS: 156 19:04:29 -476.467249 5.7102 BFGS: 157 19:04:29 -477.701068 5.5623 BFGS: 158 19:04:30 -478.809446 5.4500 BFGS: 159 19:04:31 -479.852069 5.3791 BFGS: 160 19:04:31 -480.857048 5.3739 BFGS: 161 19:04:32 -481.837334 5.3732 BFGS: 162 19:04:33 -482.800532 5.3731 BFGS: 163 19:04:33 -483.751465 5.3738 BFGS: 164 19:04:34 -484.692886 5.3745 BFGS: 165 19:04:35 -485.626688 5.3746 BFGS: 166 19:04:36 -486.554119 5.3737 BFGS: 167 19:04:37 -487.476460 5.3711 BFGS: 168 19:04:37 -488.394543 5.3674 BFGS: 169 19:04:38 -489.308160 5.3606 BFGS: 170 19:04:39 -490.217762 5.3511 BFGS: 171 19:04:40 -491.123467 5.3386 BFGS: 172 19:04:40 -492.025433 5.3229 BFGS: 173 19:04:41 -492.923786 5.3037 BFGS: 174 19:04:41 -493.818665 5.2808 BFGS: 175 19:04:42 -494.710225 5.2542 BFGS: 176 19:04:43 -495.598653 5.2237 BFGS: 177 19:04:44 -496.484489 5.1870 BFGS: 178 19:04:45 -497.367277 5.1490 BFGS: 179 19:04:45 -498.247762 5.1067 BFGS: 180 19:04:46 -499.126609 5.0609 BFGS: 181 19:04:47 -500.006320 5.0143 BFGS: 182 19:04:47 -500.886382 4.9591 BFGS: 183 19:04:47 -501.766063 4.9000 BFGS: 184 19:04:48 -502.645967 4.8367 BFGS: 185 19:04:48 -503.526849 4.7694 BFGS: 186 19:04:49 -504.409673 4.7004 BFGS: 187 19:04:49 -505.293963 4.6228 BFGS: 188 19:04:51 -506.182203 4.5430 BFGS: 189 19:04:51 -507.075329 4.4587 BFGS: 190 19:04:52 -507.974950 4.3693 BFGS: 191 19:04:53 -508.879045 4.2750 BFGS: 192 19:04:54 -509.783287 4.1723 BFGS: 193 19:04:55 -510.690947 4.1034 BFGS: 194 19:04:55 -511.601642 4.0940 BFGS: 195 19:04:56 -512.515816 4.1451 BFGS: 196 19:04:56 -513.432455 4.2636 BFGS: 197 19:04:57 -514.354337 4.3923 BFGS: 198 19:04:58 -515.284573 4.5298 BFGS: 199 19:04:59 -516.226421 4.6749 BFGS: 200 19:04:59 -517.183589 4.8270 BFGS: 201 19:04:59 -518.160388 4.9913 BFGS: 202 19:05:00 -519.164405 5.1593 BFGS: 203 19:05:00 -520.196905 5.3363 BFGS: 204 19:05:01 -521.263994 5.5239 BFGS: 205 19:05:02 -522.372151 5.7236 BFGS: 206 19:05:03 -523.528469 5.9372 BFGS: 207 19:05:03 -524.740908 6.1661 BFGS: 208 19:05:04 -526.017342 6.4114 BFGS: 209 19:05:04 -527.362618 6.6738 BFGS: 210 19:05:04 -528.783893 6.9455 BFGS: 211 19:05:04 -530.278840 7.2229 BFGS: 212 19:05:05 -531.841338 7.4933 BFGS: 213 19:05:05 -533.461082 7.7403 BFGS: 214 19:05:05 -535.099009 7.9332 BFGS: 215 19:05:06 -536.701220 8.0348 BFGS: 216 19:05:08 -538.227815 8.0132 BFGS: 217 19:05:08 -539.639466 7.8388 BFGS: 218 19:05:09 -540.898504 7.5034 BFGS: 219 19:05:09 -541.979950 7.0240 BFGS: 220 19:05:10 -542.876968 6.4416 BFGS: 221 19:05:11 -543.599744 5.8096 BFGS: 222 19:05:12 -544.169752 5.1800 BFGS: 223 19:05:13 -544.613312 4.5941 BFGS: 224 19:05:13 -544.957366 4.9114 BFGS: 225 19:05:14 -545.227485 5.3514 BFGS: 226 19:05:14 -545.446961 5.7306 BFGS: 227 19:05:15 -545.635442 6.0427 BFGS: 228 19:05:15 -545.807253 6.2897 BFGS: 229 19:05:15 -545.971174 6.4782 BFGS: 230 19:05:16 -546.133068 6.6163 BFGS: 231 19:05:16 -546.295711 6.7113 BFGS: 232 19:05:17 -546.460313 6.7701 BFGS: 233 19:05:17 -546.627246 6.8016 BFGS: 234 19:05:18 -546.796559 6.8107 BFGS: 235 19:05:19 -546.967284 6.8033 BFGS: 236 19:05:20 -547.140042 6.7851 BFGS: 237 19:05:21 -547.313681 6.7571 BFGS: 238 19:05:21 -547.487694 6.7267 BFGS: 239 19:05:22 -547.661988 6.6907 BFGS: 240 19:05:22 -547.837337 6.6472 BFGS: 241 19:05:23 -548.016753 6.5992 BFGS: 242 19:05:23 -548.201889 6.5486 BFGS: 243 19:05:25 -548.391719 6.4864 BFGS: 244 19:05:26 -548.587227 6.4215 BFGS: 245 19:05:27 -548.789365 6.3526 BFGS: 246 19:05:27 -549.001044 6.2783 BFGS: 247 19:05:28 -549.220893 6.2017 BFGS: 248 19:05:29 -549.449741 6.1231 BFGS: 249 19:05:30 -549.688409 6.0433 BFGS: 250 19:05:32 -549.938501 5.9614 BFGS: 251 19:05:33 -550.199768 5.8794 BFGS: 252 19:05:34 -550.472938 5.7976 BFGS: 253 19:05:35 -550.758977 5.7151 BFGS: 254 19:05:36 -551.058900 5.6345 BFGS: 255 19:05:36 -551.372864 5.5557 BFGS: 256 19:05:37 -551.703142 5.4798 BFGS: 257 19:05:39 -552.048780 5.4004 BFGS: 258 19:05:40 -552.410152 5.3258 BFGS: 259 19:05:41 -552.787844 5.2853 BFGS: 260 19:05:41 -553.182303 5.3599 BFGS: 261 19:05:42 -553.593920 5.4267 BFGS: 262 19:05:42 -554.023251 5.4882 BFGS: 263 19:05:44 -554.470793 5.5409 BFGS: 264 19:05:44 -554.937238 5.5906 BFGS: 265 19:05:44 -555.422585 5.6321 BFGS: 266 19:05:44 -555.927720 5.6695 BFGS: 267 19:05:45 -556.452521 5.6990 BFGS: 268 19:05:46 -556.997610 5.7243 BFGS: 269 19:05:46 -557.563340 5.7445 BFGS: 270 19:05:47 -558.150116 5.7601 BFGS: 271 19:05:47 -558.758345 5.7711 BFGS: 272 19:05:48 -559.388712 5.7809 BFGS: 273 19:05:49 -560.042087 5.7852 BFGS: 274 19:05:50 -560.719058 5.7865 BFGS: 275 19:05:50 -561.419623 5.7820 BFGS: 276 19:05:51 -562.144088 5.7764 BFGS: 277 19:05:52 -562.892685 5.7659 BFGS: 278 19:05:53 -563.666251 5.7545 BFGS: 279 19:05:53 -564.465150 5.7394 BFGS: 280 19:05:54 -565.290710 5.7234 BFGS: 281 19:05:55 -566.144244 5.7057 BFGS: 282 19:05:56 -567.025663 5.6894 BFGS: 283 19:05:56 -567.935896 5.6715 BFGS: 284 19:05:56 -568.874567 5.6488 BFGS: 285 19:05:57 -569.843525 5.6304 BFGS: 286 19:05:57 -570.842898 5.6089 BFGS: 287 19:05:57 -571.873726 5.5892 BFGS: 288 19:05:58 -572.936569 5.5687 BFGS: 289 19:05:58 -574.033090 5.5500 BFGS: 290 19:05:58 -575.163537 5.5318 BFGS: 291 19:05:59 -576.329228 5.5168 BFGS: 292 19:06:00 -577.531494 5.5044 BFGS: 293 19:06:01 -578.771114 5.6812 BFGS: 294 19:06:01 -580.049042 5.9331 BFGS: 295 19:06:02 -581.365830 6.1885 BFGS: 296 19:06:03 -582.723240 6.4536 BFGS: 297 19:06:04 -584.123059 6.7172 BFGS: 298 19:06:05 -585.565677 6.9873 BFGS: 299 19:06:06 -587.051562 7.2548 BFGS: 300 19:06:06 -588.582264 7.5270 BFGS: 301 19:06:07 -590.158422 7.7999 BFGS: 302 19:06:08 -591.781760 8.0790 BFGS: 303 19:06:09 -593.452263 8.3560 BFGS: 304 19:06:09 -595.172578 8.6499 BFGS: 305 19:06:11 -596.941792 8.9256 BFGS: 306 19:06:12 -598.765021 9.2287 BFGS: 307 19:06:12 -600.634066 9.4925 BFGS: 308 19:06:14 -602.567556 9.8419 BFGS: 309 19:06:14 -604.512622 9.9673 BFGS: 310 19:06:14 -606.460484 10.1015 BFGS: 311 19:06:15 -608.345903 10.1848 BFGS: 312 19:06:16 -610.738011 10.8716 BFGS: 313 19:06:16 -612.937667 11.2996 BFGS: 314 19:06:17 -615.081378 11.3438 BFGS: 315 19:06:18 -617.271840 11.5129 BFGS: 316 19:06:19 -619.713476 11.9541 BFGS: 317 19:06:20 -622.180845 12.4542 BFGS: 318 19:06:21 -624.521952 12.4670 BFGS: 319 19:06:21 -626.922370 12.6264 BFGS: 320 19:06:22 -629.702373 13.3091 BFGS: 321 19:06:23 -632.295067 13.6932 BFGS: 322 19:06:24 -634.670422 14.3898 BFGS: 323 19:06:25 -637.458660 14.5208 BFGS: 324 19:06:25 -640.251631 14.6204 BFGS: 325 19:06:26 -643.031203 14.6930 BFGS: 326 19:06:26 -645.764287 14.7134 BFGS: 327 19:06:27 -648.372962 14.6516 BFGS: 328 19:06:28 -650.652580 14.4423 BFGS: 329 19:06:29 -652.832185 14.4773 BFGS: 330 19:06:29 -654.940430 14.4816 BFGS: 331 19:06:30 -656.985034 14.4821 BFGS: 332 19:06:31 -658.976868 14.4753 BFGS: 333 19:06:32 -660.921791 14.4695 BFGS: 334 19:06:33 -662.823872 14.4570 BFGS: 335 19:06:34 -664.684275 14.4310 BFGS: 336 19:06:35 -666.504799 14.3962 BFGS: 337 19:06:36 -668.286739 14.3523 BFGS: 338 19:06:37 -670.031468 14.2996 BFGS: 339 19:06:38 -671.740520 14.2384 BFGS: 340 19:06:38 -673.415562 14.1696 BFGS: 341 19:06:39 -675.058312 14.0941 BFGS: 342 19:06:40 -676.670433 14.0130 BFGS: 343 19:06:41 -678.253860 13.9323 BFGS: 344 19:06:42 -679.809577 13.8429 BFGS: 345 19:06:42 -681.338339 13.7507 BFGS: 346 19:06:43 -682.841027 13.6564 BFGS: 347 19:06:44 -684.318579 13.5676 BFGS: 348 19:06:45 -685.770416 13.4709 BFGS: 349 19:06:46 -687.196914 13.3736 BFGS: 350 19:06:46 -688.597986 13.2761 BFGS: 351 19:06:47 -689.973537 13.1815 BFGS: 352 19:06:48 -691.323669 13.0939 BFGS: 353 19:06:48 -692.648383 12.9951 BFGS: 354 19:06:49 -693.947293 12.9021 BFGS: 355 19:06:49 -695.221193 12.8104 BFGS: 356 19:06:50 -696.469033 12.7087 BFGS: 357 19:06:50 -697.691397 12.6050 BFGS: 358 19:06:51 -698.888402 12.4996 BFGS: 359 19:06:52 -700.061163 12.4064 BFGS: 360 19:06:53 -701.209569 12.2990 BFGS: 361 19:06:54 -702.333984 12.1917 BFGS: 362 19:06:55 -703.435533 12.0835 BFGS: 363 19:06:56 -704.514671 11.9704 BFGS: 364 19:06:57 -705.571308 11.8502 BFGS: 365 19:06:57 -706.606006 11.7273 BFGS: 366 19:06:58 -707.619690 11.6149 BFGS: 367 19:06:59 -708.612739 11.4863 BFGS: 368 19:06:59 -709.585598 11.3539 BFGS: 369 19:06:59 -710.538816 11.2248 BFGS: 370 19:06:59 -711.473490 11.1046 BFGS: 371 19:06:59 -712.389874 10.9634 BFGS: 372 19:06:59 -713.287990 10.8179 BFGS: 373 19:07:00 -714.168243 10.6732 BFGS: 374 19:07:01 -715.032032 10.5286 BFGS: 375 19:07:02 -715.879181 10.3792 BFGS: 376 19:07:03 -716.709725 10.2320 BFGS: 377 19:07:03 -717.524541 10.0696 BFGS: 378 19:07:05 -718.323323 9.9064 BFGS: 379 19:07:06 -719.106669 9.7394 BFGS: 380 19:07:07 -719.874856 9.5699 BFGS: 381 19:07:07 -720.628315 9.3974 BFGS: 382 19:07:08 -721.367412 9.5233 BFGS: 383 19:07:09 -722.092558 9.8151 BFGS: 384 19:07:10 -722.804152 10.1125 BFGS: 385 19:07:10 -723.503308 10.4148 BFGS: 386 19:07:11 -724.189712 10.7209 BFGS: 387 19:07:12 -724.863879 11.0309 BFGS: 388 19:07:12 -725.526194 11.3441 BFGS: 389 19:07:13 -726.177425 11.6597 BFGS: 390 19:07:13 -726.817908 11.9774 BFGS: 391 19:07:14 -727.448108 12.2969 BFGS: 392 19:07:14 -728.068599 12.6173 BFGS: 393 19:07:15 -728.679697 12.9389 BFGS: 394 19:07:16 -729.281676 13.2615 BFGS: 395 19:07:17 -729.874675 13.5844 BFGS: 396 19:07:18 -730.459394 13.9070 BFGS: 397 19:07:19 -731.035780 14.2287 BFGS: 398 19:07:20 -731.604262 14.5493 BFGS: 399 19:07:21 -732.164730 14.8680 BFGS: 400 19:07:23 -732.717286 15.1839 BFGS: 401 19:07:23 -733.261410 15.4968 BFGS: 402 19:07:24 -733.797530 15.8072 BFGS: 403 19:07:26 -734.324955 16.1082 BFGS: 404 19:07:27 -734.843710 16.4010 BFGS: 405 19:07:27 -735.351748 16.6873 BFGS: 406 19:07:28 -735.850977 16.9599 BFGS: 407 19:07:29 -736.336518 17.2209 BFGS: 408 19:07:30 -736.814008 17.4638 BFGS: 409 19:07:31 -737.277560 17.6939 BFGS: 410 19:07:32 -737.736389 17.8997 BFGS: 411 19:07:33 -738.189333 18.0882 BFGS: 412 19:07:33 -738.646498 18.2517 BFGS: 413 19:07:34 -739.114278 18.3932 BFGS: 414 19:07:35 -739.605861 18.5104 BFGS: 415 19:07:36 -740.128220 18.6042 BFGS: 416 19:07:37 -740.693809 18.6768 BFGS: 417 19:07:38 -741.309552 18.7293 BFGS: 418 19:07:39 -741.980829 18.7629 BFGS: 419 19:07:40 -742.708878 18.7792 BFGS: 420 19:07:41 -743.493186 18.7793 BFGS: 421 19:07:42 -744.331759 18.7676 BFGS: 422 19:07:44 -745.217238 18.7374 BFGS: 423 19:07:46 -746.118107 18.6964 BFGS: 424 19:07:47 -747.033352 18.6446 BFGS: 425 19:07:48 -747.961167 18.5842 BFGS: 426 19:07:50 -748.898780 18.5141 BFGS: 427 19:07:51 -749.844778 18.4327 BFGS: 428 19:07:52 -750.795739 18.3468 BFGS: 429 19:07:53 -751.752833 18.2588 BFGS: 430 19:07:55 -752.710695 18.1576 BFGS: 431 19:07:55 -753.669199 18.0507 BFGS: 432 19:07:56 -754.626393 17.9377 BFGS: 433 19:07:57 -755.581651 17.8186 BFGS: 434 19:07:58 -756.532497 17.6930 BFGS: 435 19:08:00 -757.478505 17.5632 BFGS: 436 19:08:01 -758.418691 17.4287 BFGS: 437 19:08:01 -759.352657 17.2890 BFGS: 438 19:08:03 -760.278856 17.1472 BFGS: 439 19:08:05 -761.198432 17.0015 BFGS: 440 19:08:07 -762.111517 16.8530 BFGS: 441 19:08:08 -763.019471 16.7024 BFGS: 442 19:08:09 -763.916976 16.5469 BFGS: 443 19:08:10 -764.803298 16.3863 BFGS: 444 19:08:12 -765.679013 16.2205 BFGS: 445 19:08:12 -766.543014 16.0505 BFGS: 446 19:08:13 -767.397027 15.8767 BFGS: 447 19:08:15 -768.241652 15.6994 BFGS: 448 19:08:15 -769.078709 15.5196 BFGS: 449 19:08:16 -769.909314 15.5094 BFGS: 450 19:08:17 -770.737852 15.5141 BFGS: 451 19:08:18 -771.561854 15.5216 BFGS: 452 19:08:19 -772.385026 15.5259 BFGS: 453 19:08:19 -773.209118 15.5337 BFGS: 454 19:08:20 -774.033802 15.5390 BFGS: 455 19:08:21 -774.857414 15.5491 BFGS: 456 19:08:22 -775.681978 15.5556 BFGS: 457 19:08:23 -776.507936 15.5642 BFGS: 458 19:08:24 -777.341295 15.5677 BFGS: 459 19:08:25 -778.175130 15.5811 BFGS: 460 19:08:26 -779.016283 15.5845 BFGS: 461 19:08:27 -779.863170 15.5925 BFGS: 462 19:08:28 -780.713013 15.5989 BFGS: 463 19:08:29 -781.565993 15.6071 BFGS: 464 19:08:30 -782.423307 15.6132 BFGS: 465 19:08:32 -783.287374 15.6229 BFGS: 466 19:08:33 -784.158703 15.6270 BFGS: 467 19:08:33 -785.033928 15.6359 BFGS: 468 19:08:33 -785.918452 15.6383 BFGS: 469 19:08:34 -786.806544 15.6479 BFGS: 470 19:08:35 -787.700940 15.6518 BFGS: 471 19:08:36 -788.602781 15.6594 BFGS: 472 19:08:37 -789.512013 15.6614 BFGS: 473 19:08:37 -790.427158 15.6688 BFGS: 474 19:08:37 -791.350505 15.6703 BFGS: 475 19:08:38 -792.280360 15.6753 BFGS: 476 19:08:39 -793.218770 15.6744 BFGS: 477 19:08:40 -794.167428 15.6768 BFGS: 478 19:08:41 -795.126854 15.6755 BFGS: 479 19:08:42 -796.094614 15.6748 BFGS: 480 19:08:43 -797.072764 15.6716 BFGS: 481 19:08:44 -798.059098 15.6699 BFGS: 482 19:08:44 -799.054697 15.6661 BFGS: 483 19:08:45 -800.060006 15.6608 BFGS: 484 19:08:46 -801.076119 15.6573 BFGS: 485 19:08:47 -802.105610 15.6489 BFGS: 486 19:08:48 -803.146488 15.6377 BFGS: 487 19:08:49 -804.199007 15.6282 BFGS: 488 19:08:50 -805.265012 15.6144 BFGS: 489 19:08:51 -806.344067 15.5998 BFGS: 490 19:08:51 -807.437247 15.5823 BFGS: 491 19:08:53 -808.545335 15.5633 BFGS: 492 19:08:54 -809.669518 15.5412 BFGS: 493 19:08:54 -810.810785 15.5170 BFGS: 494 19:08:55 -811.970498 15.4893 BFGS: 495 19:08:55 -813.150134 15.4604 BFGS: 496 19:08:56 -814.352229 15.4256 BFGS: 497 19:08:56 -815.577001 15.3883 BFGS: 498 19:08:57 -816.826979 15.3468 BFGS: 499 19:08:58 -818.105037 15.3004 BFGS: 500 19:08:58 -819.411473 15.2516 BFGS: 501 19:08:58 -820.749628 15.1978 BFGS: 502 19:08:58 -822.123880 15.1380 BFGS: 503 19:09:00 -823.533997 15.0736 BFGS: 504 19:09:00 -824.984567 15.0039 BFGS: 505 19:09:02 -826.479324 14.9297 BFGS: 506 19:09:02 -828.023410 14.8543 BFGS: 507 19:09:02 -829.621973 14.7612 BFGS: 508 19:09:02 -831.278468 14.6729 BFGS: 509 19:09:03 -832.998199 14.5675 BFGS: 510 19:09:04 -834.785874 14.4655 BFGS: 511 19:09:05 -836.649661 14.3464 BFGS: 512 19:09:06 -838.598349 14.2259 BFGS: 513 19:09:07 -840.637898 14.0943 BFGS: 514 19:09:08 -842.777909 13.9559 BFGS: 515 19:09:08 -845.028233 13.8102 BFGS: 516 19:09:09 -847.403008 13.6495 BFGS: 517 19:09:10 -849.916537 13.4866 BFGS: 518 19:09:11 -852.580855 13.3048 BFGS: 519 19:09:12 -855.421251 13.1213 BFGS: 520 19:09:13 -858.453381 12.9157 BFGS: 521 19:09:13 -861.714884 12.7002 BFGS: 522 19:09:14 -865.236285 12.4641 BFGS: 523 19:09:14 -869.066777 12.2084 BFGS: 524 19:09:14 -873.274646 11.9321 BFGS: 525 19:09:15 -877.945208 11.6213 BFGS: 526 19:09:16 -883.229519 11.2702 BFGS: 527 19:09:16 -888.948241 10.8825 BFGS: 528 19:09:17 -894.660846 10.9775 BFGS: 529 19:09:18 -900.369040 11.5142 BFGS: 530 19:09:19 -906.062083 12.0075 BFGS: 531 19:09:21 -911.739410 12.4748 BFGS: 532 19:09:22 -917.436647 12.9269 BFGS: 533 19:09:22 -923.192533 13.3509 BFGS: 534 19:09:23 -929.037327 13.7337 BFGS: 535 19:09:24 -934.965806 14.0737 BFGS: 536 19:09:25 -940.913922 14.3530 BFGS: 537 19:09:26 -946.643003 14.5506 BFGS: 538 19:09:27 -951.950360 14.5346 BFGS: 539 19:09:28 -957.342868 13.8649 BFGS: 540 19:09:29 -960.272930 12.8531 BFGS: 541 19:09:30 -962.123020 11.8424 BFGS: 542 19:09:30 -963.652003 10.7673 BFGS: 543 19:09:30 -964.988194 9.6166 BFGS: 544 19:09:31 -966.158019 8.3908 BFGS: 545 19:09:32 -967.168491 7.0876 BFGS: 546 19:09:33 -968.014673 5.7224 BFGS: 547 19:09:34 -968.685535 4.2711 BFGS: 548 19:09:35 -969.172604 3.5825 BFGS: 549 19:09:36 -969.462573 3.1953 BFGS: 550 19:09:37 -969.566207 2.9445 BFGS: 551 19:09:38 -969.666830 2.8175 BFGS: 552 19:09:39 -969.793883 2.8709 BFGS: 553 19:09:40 -969.868703 2.6654 BFGS: 554 19:09:41 -969.930008 2.6382 BFGS: 555 19:09:42 -969.983407 2.7326 BFGS: 556 19:09:43 -970.053847 2.7534 BFGS: 557 19:09:44 -970.111186 2.6803 BFGS: 558 19:09:45 -970.154802 2.5674 BFGS: 559 19:09:45 -970.185351 2.7256 BFGS: 560 19:09:47 -970.204026 2.7935 BFGS: 561 19:09:47 -970.216117 2.8082 BFGS: 562 19:09:48 -970.229647 2.8465 BFGS: 563 19:09:49 -970.250005 2.9210 BFGS: 564 19:09:51 -970.285473 3.0834 BFGS: 565 19:09:52 -970.339947 3.2596 BFGS: 566 19:09:53 -970.418718 3.3760 BFGS: 567 19:09:54 -970.511848 3.1830 BFGS: 568 19:09:55 -970.589759 2.6853 BFGS: 569 19:09:55 -970.627098 2.1083 BFGS: 570 19:09:56 -970.636874 1.8548 BFGS: 571 19:09:57 -970.639514 1.8624 BFGS: 572 19:09:58 -970.640760 1.8628 BFGS: 573 19:09:58 -970.641207 1.8557 BFGS: 574 19:09:59 -970.641629 1.8793 BFGS: 575 19:10:00 -970.641849 1.8866 BFGS: 576 19:10:01 -970.643201 1.9195 BFGS: 577 19:10:03 -970.645853 1.9588 BFGS: 578 19:10:04 -970.653460 2.0276 BFGS: 579 19:10:05 -970.672250 2.1255 BFGS: 580 19:10:06 -970.716863 2.2468 BFGS: 581 19:10:06 -970.781360 2.3174 BFGS: 582 19:10:06 -970.866214 2.3456 BFGS: 583 19:10:06 -970.970658 2.3333 BFGS: 584 19:10:08 -971.091349 2.2859 BFGS: 585 19:10:09 -971.225129 2.2063 BFGS: 586 19:10:09 -971.368614 2.0968 BFGS: 587 19:10:11 -971.518076 1.9594 BFGS: 588 19:10:11 -971.669420 1.7955 BFGS: 589 19:10:13 -971.818296 1.6064 BFGS: 590 19:10:14 -971.958744 1.3999 BFGS: 591 19:10:15 -972.088501 1.1744 BFGS: 592 19:10:17 -972.201881 0.9474 BFGS: 593 19:10:17 -972.292829 0.6878 BFGS: 594 19:10:18 -972.354212 0.3916 BFGS: 595 19:10:19 -972.374517 0.1119 BFGS: 596 19:10:20 -972.375584 0.0753 BFGS: 597 19:10:20 -972.376548 0.0176 BFGS: 598 19:10:21 -972.376565 0.0063 BFGS: 599 19:10:22 -972.376567 0.0013 BFGS: 600 19:10:23 -972.376567 0.0003 BFGS: 601 19:10:23 -972.376567 0.0001 BFGS: 602 19:10:24 -972.376567 0.0000 BFGS: 603 19:10:24 -972.376567 0.0000 BFGS: 604 19:10:25 -972.376567 0.0000 BFGS: 605 19:10:25 -972.376567 0.0000 BFGS: 606 19:10:26 -972.376567 0.0000 BFGS: 607 19:10:26 -972.376567 0.0000 Minimization converged after 607 steps. Maximum force component: 4.643493354134428e-09 eV/Angstrom Maximum stress component: 3.152046613083049e-10 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 = [[5.90814107e-01 9.08141075e-02 0.00000000e+00] [4.09185893e-01 9.09185893e-01 0.00000000e+00] [9.08141075e-02 4.09185893e-01 7.30641406e-32] [9.09185893e-01 5.90814107e-01 2.08754687e-31] [5.90814107e-01 9.09185893e-01 5.00000000e-01] [4.09185893e-01 9.08141075e-02 5.00000000e-01] [9.08141075e-02 5.90814107e-01 5.00000000e-01] [9.09185893e-01 4.09185893e-01 5.00000000e-01] [9.07954049e-01 9.07954049e-01 2.50000000e-01] [9.20459508e-02 9.20459508e-02 2.50000000e-01] [9.07954049e-01 9.20459508e-02 7.50000000e-01] [9.20459508e-02 9.07954049e-01 7.50000000e-01] [4.07954049e-01 4.07954049e-01 7.50000000e-01] [5.92045951e-01 5.92045951e-01 7.50000000e-01] [4.07954049e-01 5.92045951e-01 2.50000000e-01] [5.92045951e-01 4.07954049e-01 2.50000000e-01] [3.75264711e-01 2.85140013e-02 3.63400780e-01] [6.24735289e-01 9.71485999e-01 3.63400780e-01] [2.85140013e-02 6.24735289e-01 6.36599220e-01] [9.71485999e-01 3.75264711e-01 6.36599220e-01] [3.75264711e-01 9.71485999e-01 8.63400780e-01] [6.24735289e-01 2.85140013e-02 8.63400780e-01] [2.85140013e-02 3.75264711e-01 1.36599220e-01] [9.71485999e-01 6.24735289e-01 1.36599220e-01] [8.75264711e-01 5.28514001e-01 8.63400780e-01] [1.24735289e-01 4.71485999e-01 8.63400780e-01] [5.28514001e-01 1.24735289e-01 1.36599220e-01] [4.71485999e-01 8.75264711e-01 1.36599220e-01] [8.75264711e-01 4.71485999e-01 3.63400780e-01] [1.24735289e-01 5.28514001e-01 3.63400780e-01] [5.28514001e-01 8.75264711e-01 6.36599220e-01] [4.71485999e-01 1.24735289e-01 6.36599220e-01] [6.01799260e-01 3.06221297e-01 4.17994207e-01] [3.98200740e-01 6.93778703e-01 4.17994207e-01] [3.06221297e-01 3.98200740e-01 5.82005793e-01] [6.93778703e-01 6.01799260e-01 5.82005793e-01] [6.01799260e-01 6.93778703e-01 9.17994207e-01] [3.98200740e-01 3.06221297e-01 9.17994207e-01] [3.06221297e-01 6.01799260e-01 8.20057929e-02] [6.93778703e-01 3.98200740e-01 8.20057929e-02] [1.01799260e-01 8.06221297e-01 9.17994207e-01] [8.98200740e-01 1.93778703e-01 9.17994207e-01] [8.06221297e-01 8.98200740e-01 8.20057929e-02] [1.93778703e-01 1.01799260e-01 8.20057929e-02] [1.01799260e-01 1.93778703e-01 4.17994207e-01] [8.98200740e-01 8.06221297e-01 4.17994207e-01] [8.06221297e-01 1.01799260e-01 5.82005793e-01] [1.93778703e-01 8.98200740e-01 5.82005793e-01]] cellpar = Cell([[4.956116871935155, -1.418799802353778e-35, -4.238358145612385e-36], [4.005975556307366e-35, 4.956116871935319, -1.0883968286586354e-15], [-6.153166611459846e-36, -1.5976269079993894e-15, 9.447223858298686]]) forces = [[-1.52294365e-09 -1.52294365e-09 3.34469233e-25] [ 1.52294365e-09 1.52294365e-09 -3.34508359e-25] [-1.52294365e-09 1.52294365e-09 -3.34389118e-25] [ 1.52294365e-09 -1.52294365e-09 3.34433834e-25] [-1.52294365e-09 1.52294365e-09 -3.34463644e-25] [ 1.52294365e-09 -1.52294365e-09 3.34418929e-25] [-1.52294365e-09 -1.52294365e-09 3.34469233e-25] [ 1.52294365e-09 1.52294365e-09 -3.34418929e-25] [-6.80548767e-10 -6.80548767e-10 1.49423308e-25] [ 6.80548767e-10 6.80548767e-10 -1.49408403e-25] [-6.80548767e-10 6.80548767e-10 -1.49497833e-25] [ 6.80548767e-10 -6.80548767e-10 1.49512738e-25] [-6.80548767e-10 -6.80548767e-10 1.49408403e-25] [ 6.80548767e-10 6.80548767e-10 -1.49393498e-25] [-6.80548767e-10 6.80548767e-10 -1.49486655e-25] [ 6.80548767e-10 -6.80548767e-10 1.49512738e-25] [-4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 4.64349335e-09 -9.18457715e-10] [-4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-4.64349335e-09 -1.54828639e-09 9.18457715e-10] [ 4.64349335e-09 1.54828639e-09 9.18457715e-10] [ 1.54828639e-09 -4.64349335e-09 -9.18457715e-10] [-1.54828639e-09 4.64349335e-09 -9.18457715e-10] [ 8.62195126e-10 2.14351338e-09 3.03970847e-11] [-8.62195126e-10 -2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 -8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 8.62195126e-10 -3.03970847e-11] [ 8.62195126e-10 -2.14351338e-09 3.03970847e-11] [-8.62195126e-10 2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 -8.62195126e-10 -3.03970847e-11] [ 8.62195126e-10 2.14351338e-09 3.03970847e-11] [-8.62195126e-10 -2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 -8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 8.62195126e-10 -3.03970847e-11] [ 8.62195126e-10 -2.14351338e-09 3.03970847e-11] [-8.62195126e-10 2.14351338e-09 3.03970847e-11] [ 2.14351338e-09 8.62195126e-10 -3.03970847e-11] [-2.14351338e-09 -8.62195126e-10 -3.03970847e-11]] stress = [ 1.87062485e-10 1.87062485e-10 3.15204661e-10 -1.52007515e-26 6.73929829e-32 -7.02013649e-49] energy per atom = -20.257845153834722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0