element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_126_f2hi_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.2139', '0.44264707', '0.14765796', '0.86682448', '0.54461098', '0.14017105', '0.45438195', '0.46837408'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.89765796 0.89765796 0. ] [0.61682448 0.61682448 0. ] [0.29461098 0. 0. ] [0.89017105 0.20438195 0.21837408]] spacegroup = 126 cell = [[11.2139, 0, 0], [0, 11.2139, 0], [0, 0, 4.9638]] ========================================= Step Time Energy fmax BFGS: 0 16:13:21 -275.526714 67.543013 BFGS: 1 16:13:22 -319.075889 31.101539 BFGS: 2 16:13:22 -337.889088 28.470211 BFGS: 3 16:13:22 -353.839066 21.088806 BFGS: 4 16:13:23 -361.421511 17.525709 BFGS: 5 16:13:23 -366.968687 15.379555 BFGS: 6 16:13:24 -372.191030 13.902679 BFGS: 7 16:13:24 -377.467524 12.481856 BFGS: 8 16:13:24 -382.809679 11.817209 BFGS: 9 16:13:25 -388.738930 11.661205 BFGS: 10 16:13:25 -395.356629 12.178350 BFGS: 11 16:13:26 -402.884565 13.028889 BFGS: 12 16:13:26 -411.247077 13.516560 BFGS: 13 16:13:26 -419.922003 11.672695 BFGS: 14 16:13:27 -427.236246 10.257291 BFGS: 15 16:13:27 -430.093145 16.878403 BFGS: 16 16:13:28 -432.689286 13.708465 BFGS: 17 16:13:28 -434.933279 12.537640 BFGS: 18 16:13:28 -436.962540 11.351785 BFGS: 19 16:13:29 -438.837942 9.971087 BFGS: 20 16:13:29 -440.512643 8.881334 BFGS: 21 16:13:30 -442.084230 7.616029 BFGS: 22 16:13:30 -443.544045 6.563969 BFGS: 23 16:13:30 -444.960829 5.448115 BFGS: 24 16:13:31 -446.348647 4.434615 BFGS: 25 16:13:31 -447.741696 3.900954 BFGS: 26 16:13:32 -449.148000 3.798093 BFGS: 27 16:13:32 -450.543628 3.691656 BFGS: 28 16:13:32 -451.940745 3.584237 BFGS: 29 16:13:33 -453.342594 3.484696 BFGS: 30 16:13:33 -454.760998 3.821517 BFGS: 31 16:13:34 -456.199345 4.431899 BFGS: 32 16:13:34 -457.678666 5.238367 BFGS: 33 16:13:34 -459.203141 6.469462 BFGS: 34 16:13:35 -460.840818 7.929817 BFGS: 35 16:13:35 -462.443364 9.351934 BFGS: 36 16:13:36 -464.347552 11.261014 BFGS: 37 16:13:36 -466.424732 13.078236 BFGS: 38 16:13:36 -468.816218 15.226641 BFGS: 39 16:13:37 -471.660872 17.555695 BFGS: 40 16:13:37 -475.176107 20.169258 BFGS: 41 16:13:38 -479.691647 23.061132 BFGS: 42 16:13:38 -485.441329 26.081294 BFGS: 43 16:13:38 -492.046019 28.813897 BFGS: 44 16:13:39 -499.457375 31.102178 BFGS: 45 16:13:39 -507.568645 32.438163 BFGS: 46 16:13:40 -515.472352 31.508257 BFGS: 47 16:13:40 -521.400219 27.833727 BFGS: 48 16:13:40 -527.487926 23.200256 BFGS: 49 16:13:41 -533.474384 18.848560 BFGS: 50 16:13:41 -539.081954 15.556674 BFGS: 51 16:13:42 -544.546340 15.823439 BFGS: 52 16:13:42 -549.976723 18.802603 BFGS: 53 16:13:42 -555.409110 22.069016 BFGS: 54 16:13:43 -560.853921 25.620568 BFGS: 55 16:13:43 -566.327270 29.443922 BFGS: 56 16:13:44 -571.837867 33.485804 BFGS: 57 16:13:44 -577.383671 37.784251 BFGS: 58 16:13:45 -582.970988 41.834903 BFGS: 59 16:13:45 -588.490715 46.968522 BFGS: 60 16:13:45 -594.087779 45.831458 BFGS: 61 16:13:46 -598.639083 59.994906 BFGS: 62 16:13:46 -603.146414 51.484453 BFGS: 63 16:13:47 -605.341207 50.938869 BFGS: 64 16:13:47 -606.703547 45.801023 BFGS: 65 16:13:47 -607.675296 46.011780 BFGS: 66 16:13:48 -608.456877 45.706670 BFGS: 67 16:13:48 -609.166406 46.226416 BFGS: 68 16:13:49 -609.834648 45.722798 BFGS: 69 16:13:49 -610.493984 46.118833 BFGS: 70 16:13:49 -611.142374 45.702789 BFGS: 71 16:13:50 -611.789915 45.840082 BFGS: 72 16:13:50 -612.435113 45.587400 BFGS: 73 16:13:51 -613.083147 45.562030 BFGS: 74 16:13:51 -613.731485 45.381144 BFGS: 75 16:13:52 -614.381880 45.284632 BFGS: 76 16:13:52 -615.033107 45.126748 BFGS: 77 16:13:52 -615.685550 44.999820 BFGS: 78 16:13:53 -616.338399 44.847892 BFGS: 79 16:13:53 -616.991763 44.706027 BFGS: 80 16:13:54 -617.644524 44.562036 BFGS: 81 16:13:54 -618.297221 44.410037 BFGS: 82 16:13:55 -618.949780 44.260470 BFGS: 83 16:13:55 -619.602342 44.107704 BFGS: 84 16:13:55 -620.254490 43.953268 BFGS: 85 16:13:56 -620.905178 43.805691 BFGS: 86 16:13:56 -621.554971 43.647104 BFGS: 87 16:13:57 -622.203975 43.494271 BFGS: 88 16:13:57 -622.851975 43.336560 BFGS: 89 16:13:58 -623.498962 43.180925 BFGS: 90 16:13:58 -624.144822 43.022874 BFGS: 91 16:13:59 -624.789519 42.865387 BFGS: 92 16:13:59 -625.432993 42.706487 BFGS: 93 16:13:59 -626.074710 42.555045 BFGS: 94 16:14:00 -626.715263 42.391142 BFGS: 95 16:14:00 -627.354418 42.234240 BFGS: 96 16:14:01 -627.992232 42.071192 BFGS: 97 16:14:01 -628.628653 41.911229 BFGS: 98 16:14:02 -629.263667 41.747624 BFGS: 99 16:14:02 -629.897259 41.585116 BFGS: 100 16:14:03 -630.529070 41.417296 BFGS: 101 16:14:03 -631.160036 41.250158 BFGS: 102 16:14:03 -631.786811 41.086652 BFGS: 103 16:14:04 -632.411774 40.913814 BFGS: 104 16:14:04 -633.035439 40.753703 BFGS: 105 16:14:05 -633.658006 40.581895 BFGS: 106 16:14:05 -634.279120 40.415966 BFGS: 107 16:14:06 -634.899407 40.244766 BFGS: 108 16:14:06 -635.515285 40.072700 BFGS: 109 16:14:06 -636.130382 39.901341 BFGS: 110 16:14:07 -636.743850 39.728251 BFGS: 111 16:14:07 -637.356285 39.551719 BFGS: 112 16:14:08 -637.966305 39.369121 BFGS: 113 16:14:08 -638.575314 39.193491 BFGS: 114 16:14:09 -639.182788 39.009831 BFGS: 115 16:14:09 -639.789030 38.827196 BFGS: 116 16:14:09 -640.393819 38.639928 BFGS: 117 16:14:10 -640.997275 38.451193 BFGS: 118 16:14:10 -641.599297 38.258948 BFGS: 119 16:14:11 -642.199928 38.064132 BFGS: 120 16:14:11 -642.799115 37.866033 BFGS: 121 16:14:11 -643.396869 37.664774 BFGS: 122 16:14:12 -643.993158 37.460104 BFGS: 123 16:14:12 -644.587979 37.251862 BFGS: 124 16:14:13 -645.181305 37.039931 BFGS: 125 16:14:13 -645.773127 36.824064 BFGS: 126 16:14:14 -646.363422 36.604155 BFGS: 127 16:14:14 -646.952174 36.379938 BFGS: 128 16:14:14 -647.539360 36.151283 BFGS: 129 16:14:15 -648.124960 35.917916 BFGS: 130 16:14:15 -648.709023 35.676186 BFGS: 131 16:14:16 -649.290855 35.444243 BFGS: 132 16:14:16 -649.870906 35.188369 BFGS: 133 16:14:17 -650.449423 34.940869 BFGS: 134 16:14:17 -651.026423 34.672206 BFGS: 135 16:14:17 -651.600180 34.417694 BFGS: 136 16:14:18 -652.172214 34.140258 BFGS: 137 16:14:18 -652.742398 33.872456 BFGS: 138 16:14:19 -653.310678 33.581521 BFGS: 139 16:14:19 -653.877281 33.295364 BFGS: 140 16:14:19 -654.441946 32.991960 BFGS: 141 16:14:20 -655.004773 32.687640 BFGS: 142 16:14:20 -655.565584 32.369067 BFGS: 143 16:14:21 -656.124404 32.045873 BFGS: 144 16:14:21 -656.681100 31.709763 BFGS: 145 16:14:22 -657.235648 31.366398 BFGS: 146 16:14:22 -657.787935 31.010446 BFGS: 147 16:14:23 -658.337905 30.645163 BFGS: 148 16:14:23 -658.885449 30.266963 BFGS: 149 16:14:23 -659.430487 29.877607 BFGS: 150 16:14:24 -659.972904 29.474533 BFGS: 151 16:14:24 -660.512598 29.058531 BFGS: 152 16:14:25 -661.049443 28.627623 BFGS: 153 16:14:25 -661.583314 28.181935 BFGS: 154 16:14:25 -662.114067 27.719787 BFGS: 155 16:14:26 -662.641551 27.240810 BFGS: 156 16:14:26 -663.165597 26.743424 BFGS: 157 16:14:27 -663.686153 26.226844 BFGS: 158 16:14:27 -664.203062 25.691591 BFGS: 159 16:14:28 -664.715940 25.130847 BFGS: 160 16:14:28 -665.224496 24.548795 BFGS: 161 16:14:29 -665.728517 23.939306 BFGS: 162 16:14:29 -666.227640 23.303648 BFGS: 163 16:14:30 -666.721613 22.636997 BFGS: 164 16:14:30 -667.209969 21.938339 BFGS: 165 16:14:30 -667.692401 21.203493 BFGS: 166 16:14:31 -668.168293 20.428993 BFGS: 167 16:14:31 -668.637400 19.610727 BFGS: 168 16:14:32 -669.098987 18.736669 BFGS: 169 16:14:32 -669.552125 17.815270 BFGS: 170 16:14:33 -669.996071 16.820885 BFGS: 171 16:14:33 -670.419525 15.778584 BFGS: 172 16:14:34 -670.800533 14.736323 BFGS: 173 16:14:34 -671.141501 13.695742 BFGS: 174 16:14:35 -671.445141 12.668544 BFGS: 175 16:14:35 -671.714115 11.638466 BFGS: 176 16:14:35 -671.951350 10.642466 BFGS: 177 16:14:36 -672.160002 9.625557 BFGS: 178 16:14:36 -672.342212 8.689420 BFGS: 179 16:14:37 -672.500440 7.674386 BFGS: 180 16:14:37 -672.637332 6.834945 BFGS: 181 16:14:38 -672.754720 5.826437 BFGS: 182 16:14:38 -672.856561 5.043006 BFGS: 183 16:14:39 -672.947650 4.144142 BFGS: 184 16:14:39 -673.010157 3.752255 BFGS: 185 16:14:39 -673.059796 3.637193 BFGS: 186 16:14:40 -673.104948 3.709228 BFGS: 187 16:14:40 -673.146717 3.891725 BFGS: 188 16:14:41 -673.184291 4.132032 BFGS: 189 16:14:41 -673.216749 4.399143 BFGS: 190 16:14:42 -673.243977 4.642384 BFGS: 191 16:14:42 -673.267924 4.791044 BFGS: 192 16:14:43 -673.289037 4.667777 BFGS: 193 16:14:43 -673.320708 4.082183 BFGS: 194 16:14:44 -673.339600 3.323770 BFGS: 195 16:14:44 -673.344752 2.896338 BFGS: 196 16:14:45 -673.345560 2.818049 BFGS: 197 16:14:45 -673.346265 2.779809 BFGS: 198 16:14:45 -673.347904 2.715722 BFGS: 199 16:14:46 -673.351655 2.614760 BFGS: 200 16:14:46 -673.361091 2.435417 BFGS: 201 16:14:47 -673.384729 2.125114 BFGS: 202 16:14:47 -673.444019 1.569734 BFGS: 203 16:14:48 -673.584990 1.112039 BFGS: 204 16:14:48 -673.862918 2.040520 BFGS: 205 16:14:48 -674.123284 3.023564 BFGS: 206 16:14:49 -674.315170 3.554538 BFGS: 207 16:14:49 -674.489463 3.962690 BFGS: 208 16:14:50 -674.651430 4.304812 BFGS: 209 16:14:50 -674.803479 4.592574 BFGS: 210 16:14:50 -674.948079 4.846120 BFGS: 211 16:14:51 -675.087132 5.057585 BFGS: 212 16:14:51 -675.221984 5.233858 BFGS: 213 16:14:52 -675.353568 5.378084 BFGS: 214 16:14:52 -675.482463 5.494476 BFGS: 215 16:14:53 -675.609054 5.585835 BFGS: 216 16:14:53 -675.733574 5.654986 BFGS: 217 16:14:54 -675.856206 5.704103 BFGS: 218 16:14:54 -675.977025 5.727498 BFGS: 219 16:14:54 -676.095812 5.748323 BFGS: 220 16:14:55 -676.213005 5.745425 BFGS: 221 16:14:55 -676.328547 5.735673 BFGS: 222 16:14:56 -676.440823 5.712559 BFGS: 223 16:14:56 -676.552079 5.677831 BFGS: 224 16:14:57 -676.661744 5.635157 BFGS: 225 16:14:57 -676.769717 5.580268 BFGS: 226 16:14:58 -676.875754 5.519424 BFGS: 227 16:14:58 -676.979880 5.448244 BFGS: 228 16:14:58 -677.081902 5.373340 BFGS: 229 16:14:59 -677.181906 5.288984 BFGS: 230 16:14:59 -677.279677 5.203570 BFGS: 231 16:15:00 -677.375382 5.108291 BFGS: 232 16:15:00 -677.468725 5.015964 BFGS: 233 16:15:01 -677.560028 4.910881 BFGS: 234 16:15:01 -677.648846 4.816242 BFGS: 235 16:15:02 -677.736105 4.706744 BFGS: 236 16:15:02 -677.820587 4.609355 BFGS: 237 16:15:03 -677.903265 4.489026 BFGS: 238 16:15:03 -677.980807 4.413937 BFGS: 239 16:15:04 -678.057984 4.290353 BFGS: 240 16:15:04 -678.132723 4.223956 BFGS: 241 16:15:04 -678.206544 4.093477 BFGS: 242 16:15:05 -678.277665 4.014376 BFGS: 243 16:15:05 -678.347308 3.899562 BFGS: 244 16:15:06 -678.414606 3.809054 BFGS: 245 16:15:06 -678.480138 3.705328 BFGS: 246 16:15:07 -678.543585 3.613301 BFGS: 247 16:15:07 -678.605237 3.517197 BFGS: 248 16:15:08 -678.665216 3.428493 BFGS: 249 16:15:08 -678.722185 3.353013 BFGS: 250 16:15:09 -678.777930 3.278674 BFGS: 251 16:15:09 -678.831950 3.217134 BFGS: 252 16:15:10 -678.885295 3.152083 BFGS: 253 16:15:10 -678.937661 3.091668 BFGS: 254 16:15:10 -678.989230 3.030379 BFGS: 255 16:15:11 -679.039084 2.979421 BFGS: 256 16:15:11 -679.088257 2.928496 BFGS: 257 16:15:12 -679.136578 2.884163 BFGS: 258 16:15:12 -679.184160 2.839896 BFGS: 259 16:15:13 -679.230941 2.803310 BFGS: 260 16:15:13 -679.277100 2.767426 BFGS: 261 16:15:14 -679.322601 2.740235 BFGS: 262 16:15:14 -679.367660 2.713755 BFGS: 263 16:15:14 -679.412243 2.696662 BFGS: 264 16:15:15 -679.456620 2.680301 BFGS: 265 16:15:15 -679.500970 2.670587 BFGS: 266 16:15:16 -679.545817 2.658914 BFGS: 267 16:15:16 -679.591280 2.649905 BFGS: 268 16:15:16 -679.637765 2.636614 BFGS: 269 16:15:17 -679.685570 2.625617 BFGS: 270 16:15:17 -679.734529 2.607380 BFGS: 271 16:15:18 -679.784700 2.588563 BFGS: 272 16:15:18 -679.836296 2.564035 BFGS: 273 16:15:19 -679.889329 2.539888 BFGS: 274 16:15:19 -679.943994 2.509421 BFGS: 275 16:15:20 -680.000285 2.480637 BFGS: 276 16:15:20 -680.058398 2.444162 BFGS: 277 16:15:20 -680.118314 2.411918 BFGS: 278 16:15:21 -680.180245 2.368898 BFGS: 279 16:15:21 -680.244156 2.335679 BFGS: 280 16:15:22 -680.310276 2.283093 BFGS: 281 16:15:22 -680.378559 2.258742 BFGS: 282 16:15:23 -680.448452 2.146690 BFGS: 283 16:15:23 -680.518962 2.056019 BFGS: 284 16:15:24 -680.594283 2.005801 BFGS: 285 16:15:24 -680.672761 1.959901 BFGS: 286 16:15:24 -680.754203 1.914360 BFGS: 287 16:15:25 -680.838403 1.867216 BFGS: 288 16:15:25 -680.925524 1.819638 BFGS: 289 16:15:26 -681.015695 1.771786 BFGS: 290 16:15:26 -681.109037 1.723863 BFGS: 291 16:15:27 -681.205671 1.675986 BFGS: 292 16:15:27 -681.305719 1.628271 BFGS: 293 16:15:28 -681.409301 1.580823 BFGS: 294 16:15:28 -681.516540 1.533739 BFGS: 295 16:15:28 -681.627557 1.487114 BFGS: 296 16:15:29 -681.742476 1.446604 BFGS: 297 16:15:29 -681.861419 1.541089 BFGS: 298 16:15:30 -681.984512 1.637630 BFGS: 299 16:15:30 -682.111876 1.736199 BFGS: 300 16:15:31 -682.243638 1.836773 BFGS: 301 16:15:31 -682.379921 1.939329 BFGS: 302 16:15:32 -682.520848 2.043846 BFGS: 303 16:15:32 -682.666544 2.150305 BFGS: 304 16:15:33 -682.817131 2.258689 BFGS: 305 16:15:33 -682.972733 2.368983 BFGS: 306 16:15:33 -683.133472 2.481172 BFGS: 307 16:15:34 -683.299469 2.595243 BFGS: 308 16:15:34 -683.470846 2.711184 BFGS: 309 16:15:35 -683.647723 2.828985 BFGS: 310 16:15:35 -683.830241 2.950627 BFGS: 311 16:15:36 -684.018474 3.072619 BFGS: 312 16:15:36 -684.212637 3.196311 BFGS: 313 16:15:37 -684.412792 3.321629 BFGS: 314 16:15:37 -684.619044 3.448674 BFGS: 315 16:15:38 -684.831502 3.577485 BFGS: 316 16:15:38 -685.050276 3.708073 BFGS: 317 16:15:38 -685.275477 3.840445 BFGS: 318 16:15:39 -685.507215 3.974596 BFGS: 319 16:15:39 -685.745605 4.112560 BFGS: 320 16:15:40 -685.990644 4.250484 BFGS: 321 16:15:40 -686.242688 4.390281 BFGS: 322 16:15:41 -686.501733 4.531625 BFGS: 323 16:15:41 -686.767865 4.674660 BFGS: 324 16:15:42 -687.041212 4.822876 BFGS: 325 16:15:42 -687.321953 4.969312 BFGS: 326 16:15:42 -687.610102 5.117652 BFGS: 327 16:15:43 -687.905958 5.273031 BFGS: 328 16:15:43 -688.209315 5.424930 BFGS: 329 16:15:44 -688.520444 5.578696 BFGS: 330 16:15:44 -688.839373 5.733799 BFGS: 331 16:15:45 -689.166180 5.890588 BFGS: 332 16:15:45 -689.500952 6.048958 BFGS: 333 16:15:45 -689.843997 6.222958 BFGS: 334 16:15:46 -690.195391 6.383604 BFGS: 335 16:15:46 -690.555495 6.557371 BFGS: 336 16:15:47 -690.924246 6.725753 BFGS: 337 16:15:47 -691.301331 6.891931 BFGS: 338 16:15:48 -691.687012 7.060152 BFGS: 339 16:15:48 -692.081291 7.229803 BFGS: 340 16:15:49 -692.484530 7.408866 BFGS: 341 16:15:49 -692.896509 7.592679 BFGS: 342 16:15:49 -693.317849 7.766923 BFGS: 343 16:15:50 -693.748198 7.943011 BFGS: 344 16:15:50 -694.187558 8.120429 BFGS: 345 16:15:51 -694.636019 8.299386 BFGS: 346 16:15:51 -695.093646 8.479808 BFGS: 347 16:15:52 -695.560517 8.661697 BFGS: 348 16:15:52 -696.036704 8.845036 BFGS: 349 16:15:52 -696.522282 9.029803 BFGS: 350 16:15:53 -697.017723 9.226609 BFGS: 351 16:15:53 -697.522600 9.413407 BFGS: 352 16:15:54 -698.037233 9.602411 BFGS: 353 16:15:54 -698.561550 9.792589 BFGS: 354 16:15:55 -699.095643 9.984281 BFGS: 355 16:15:55 -699.639561 10.177278 BFGS: 356 16:15:55 -700.193380 10.371635 BFGS: 357 16:15:56 -700.757165 10.567293 BFGS: 358 16:15:56 -701.330986 10.764253 BFGS: 359 16:15:57 -701.914910 10.962485 BFGS: 360 16:15:57 -702.509004 11.161981 BFGS: 361 16:15:58 -703.113335 11.362717 BFGS: 362 16:15:58 -703.728230 11.574801 BFGS: 363 16:15:59 -704.353658 11.777345 BFGS: 364 16:15:59 -704.989612 11.981890 BFGS: 365 16:15:59 -705.636010 12.187372 BFGS: 366 16:16:00 -706.293005 12.394140 BFGS: 367 16:16:00 -706.960618 12.602065 BFGS: 368 16:16:01 -707.638937 12.811108 BFGS: 369 16:16:01 -708.328010 13.021317 BFGS: 370 16:16:02 -709.028123 13.237642 BFGS: 371 16:16:02 -709.739014 13.450256 BFGS: 372 16:16:02 -710.461029 13.664091 BFGS: 373 16:16:03 -711.194213 13.888569 BFGS: 374 16:16:03 -711.938966 14.109138 BFGS: 375 16:16:04 -712.694744 14.325169 BFGS: 376 16:16:04 -713.462008 14.543568 BFGS: 377 16:16:05 -714.240476 14.762058 BFGS: 378 16:16:05 -715.030321 14.982030 BFGS: 379 16:16:05 -715.831539 15.202613 BFGS: 380 16:16:06 -716.644210 15.424401 BFGS: 381 16:16:06 -717.468391 15.646909 BFGS: 382 16:16:07 -718.304236 15.875718 BFGS: 383 16:16:07 -719.151494 16.099624 BFGS: 384 16:16:08 -720.010772 16.325412 BFGS: 385 16:16:08 -720.881785 16.551331 BFGS: 386 16:16:09 -721.764913 16.788667 BFGS: 387 16:16:09 -722.659968 17.015969 BFGS: 388 16:16:09 -723.567032 17.244752 BFGS: 389 16:16:10 -724.486085 17.473953 BFGS: 390 16:16:10 -725.417326 17.706037 BFGS: 391 16:16:11 -726.360406 17.936718 BFGS: 392 16:16:11 -727.315989 18.169133 BFGS: 393 16:16:12 -728.283737 18.401367 BFGS: 394 16:16:12 -729.263851 18.634804 BFGS: 395 16:16:12 -730.256294 18.868464 BFGS: 396 16:16:13 -731.261171 19.103131 BFGS: 397 16:16:13 -732.278521 19.338075 BFGS: 398 16:16:14 -733.308638 19.583432 BFGS: 399 16:16:14 -734.351547 19.818908 BFGS: 400 16:16:15 -735.407242 20.056069 BFGS: 401 16:16:15 -736.475636 20.299993 BFGS: 402 16:16:16 -737.557450 20.538892 BFGS: 403 16:16:16 -738.651854 20.776693 BFGS: 404 16:16:16 -739.759337 21.016129 BFGS: 405 16:16:17 -740.879710 21.255070 BFGS: 406 16:16:17 -742.013328 21.499981 BFGS: 407 16:16:18 -743.160201 21.743125 BFGS: 408 16:16:18 -744.320454 21.985284 BFGS: 409 16:16:19 -745.493803 22.224221 BFGS: 410 16:16:19 -746.680545 22.467351 BFGS: 411 16:16:20 -747.880580 22.706383 BFGS: 412 16:16:20 -749.094094 22.974411 BFGS: 413 16:16:21 -750.322178 23.212655 BFGS: 414 16:16:21 -751.563920 23.458803 BFGS: 415 16:16:21 -752.819100 23.695859 BFGS: 416 16:16:22 -754.088136 23.944607 BFGS: 417 16:16:22 -755.370751 24.179900 BFGS: 418 16:16:23 -756.667958 24.446720 BFGS: 419 16:16:23 -757.978810 24.674450 BFGS: 420 16:16:24 -759.298444 25.006483 BFGS: 421 16:16:24 -760.623036 25.297803 BFGS: 422 16:16:25 -761.992056 25.458073 BFGS: 423 16:16:25 -763.359882 25.648823 BFGS: 424 16:16:25 -764.737394 25.867850 BFGS: 425 16:16:26 -766.133829 26.105278 BFGS: 426 16:16:26 -767.543618 26.343126 BFGS: 427 16:16:27 -768.969145 26.581533 BFGS: 428 16:16:27 -770.409004 26.822449 BFGS: 429 16:16:28 -771.863138 27.062260 BFGS: 430 16:16:28 -773.331874 27.301477 BFGS: 431 16:16:29 -774.815104 27.539656 BFGS: 432 16:16:29 -776.313260 27.785818 BFGS: 433 16:16:30 -777.826142 28.021706 BFGS: 434 16:16:30 -779.353944 28.257002 BFGS: 435 16:16:31 -780.897578 28.521804 BFGS: 436 16:16:31 -782.456096 28.759796 BFGS: 437 16:16:31 -784.030959 29.022235 BFGS: 438 16:16:32 -785.620407 29.252871 BFGS: 439 16:16:32 -787.225345 29.485680 BFGS: 440 16:16:33 -788.845994 29.714771 BFGS: 441 16:16:33 -790.480983 29.940740 BFGS: 442 16:16:34 -792.131506 30.165829 BFGS: 443 16:16:34 -793.797084 30.400665 BFGS: 444 16:16:35 -795.477842 30.622973 BFGS: 445 16:16:35 -797.174302 30.842400 BFGS: 446 16:16:36 -798.885679 31.059055 BFGS: 447 16:16:36 -800.612470 31.273713 BFGS: 448 16:16:37 -802.354388 31.485687 BFGS: 449 16:16:37 -804.111763 31.702698 BFGS: 450 16:16:37 -805.885299 31.917631 BFGS: 451 16:16:38 -807.674531 32.129427 BFGS: 452 16:16:38 -809.479817 32.345445 BFGS: 453 16:16:39 -811.300903 32.544348 BFGS: 454 16:16:39 -813.137066 32.738919 BFGS: 455 16:16:40 -814.989168 32.931134 BFGS: 456 16:16:40 -816.856184 33.125292 BFGS: 457 16:16:41 -818.738889 33.309181 BFGS: 458 16:16:41 -820.637461 33.489943 BFGS: 459 16:16:42 -822.551196 33.670818 BFGS: 460 16:16:42 -824.480507 33.843032 BFGS: 461 16:16:43 -826.425329 34.024970 BFGS: 462 16:16:43 -828.385596 34.193787 BFGS: 463 16:16:44 -830.361468 34.351375 BFGS: 464 16:16:44 -832.353783 34.504545 BFGS: 465 16:16:45 -834.362002 34.661316 BFGS: 466 16:16:45 -836.385497 34.803434 BFGS: 467 16:16:46 -838.425247 34.938136 BFGS: 468 16:16:46 -840.482539 35.089534 BFGS: 469 16:16:47 -842.554030 35.213108 BFGS: 470 16:16:47 -844.643205 35.331417 BFGS: 471 16:16:48 -846.748742 35.442357 BFGS: 472 16:16:48 -848.871746 35.556798 BFGS: 473 16:16:49 -851.010817 35.653361 BFGS: 474 16:16:49 -853.167850 35.752708 BFGS: 475 16:16:50 -855.342170 35.834120 BFGS: 476 16:16:50 -857.535030 35.907364 BFGS: 477 16:16:50 -859.746690 35.972081 BFGS: 478 16:16:51 -861.977634 36.027934 BFGS: 479 16:16:51 -864.228480 36.074550 BFGS: 480 16:16:52 -866.500002 36.111567 BFGS: 481 16:16:52 -868.793119 36.141725 BFGS: 482 16:16:53 -871.108861 36.159481 BFGS: 483 16:16:53 -873.449947 36.166409 BFGS: 484 16:16:54 -875.815383 36.173539 BFGS: 485 16:16:54 -878.202021 36.157648 BFGS: 486 16:16:55 -880.619846 36.127927 BFGS: 487 16:16:55 -883.070127 36.087369 BFGS: 488 16:16:56 -885.552888 36.032300 BFGS: 489 16:16:56 -888.070694 35.965225 BFGS: 490 16:16:57 -890.623760 35.882910 BFGS: 491 16:16:57 -893.214572 35.794934 BFGS: 492 16:16:58 -895.832197 35.687517 BFGS: 493 16:16:58 -898.483315 35.562036 BFGS: 494 16:16:59 -901.151318 35.420449 BFGS: 495 16:16:59 -903.797711 35.264215 BFGS: 496 16:17:00 -906.087034 35.105429 BFGS: 497 16:17:01 -908.598892 34.909850 BFGS: 498 16:17:01 -911.149202 34.698611 BFGS: 499 16:17:02 -913.728877 34.467869 BFGS: 500 16:17:02 -916.333884 34.217349 BFGS: 501 16:17:03 -918.961584 33.958579 BFGS: 502 16:17:03 -921.609722 33.670369 BFGS: 503 16:17:04 -924.276053 33.356451 BFGS: 504 16:17:04 -926.959697 33.046797 BFGS: 505 16:17:05 -929.657373 32.687261 BFGS: 506 16:17:05 -932.368472 32.302637 BFGS: 507 16:17:06 -935.091866 31.892426 BFGS: 508 16:17:06 -937.827412 31.466315 BFGS: 509 16:17:07 -940.573266 31.014230 BFGS: 510 16:17:07 -943.327933 30.522319 BFGS: 511 16:17:08 -946.090434 30.001247 BFGS: 512 16:17:09 -948.859733 29.459003 BFGS: 513 16:17:09 -951.635105 28.878364 BFGS: 514 16:17:10 -954.414839 28.263122 BFGS: 515 16:17:10 -957.196838 27.614555 BFGS: 516 16:17:11 -959.980027 26.931420 BFGS: 517 16:17:11 -962.763146 26.217310 BFGS: 518 16:17:12 -965.544614 25.475836 BFGS: 519 16:17:13 -968.322210 24.681446 BFGS: 520 16:17:13 -971.094929 23.847455 BFGS: 521 16:17:14 -973.861806 22.983890 BFGS: 522 16:17:14 -976.620924 22.080933 BFGS: 523 16:17:15 -979.370532 21.119824 BFGS: 524 16:17:16 -982.108534 20.114254 BFGS: 525 16:17:16 -984.833303 19.060669 BFGS: 526 16:17:17 -987.542433 17.961255 BFGS: 527 16:17:17 -990.234728 16.808389 BFGS: 528 16:17:18 -992.908307 15.603335 BFGS: 529 16:17:18 -995.533543 14.357265 BFGS: 530 16:17:19 -998.055107 13.098304 BFGS: 531 16:17:20 -1000.475183 11.829807 BFGS: 532 16:17:20 -1002.796775 10.564236 BFGS: 533 16:17:21 -1005.021753 9.286634 BFGS: 534 16:17:22 -1007.154324 8.012424 BFGS: 535 16:17:22 -1009.197969 7.609362 BFGS: 536 16:17:23 -1011.155790 7.600531 BFGS: 537 16:17:23 -1013.031953 7.585060 BFGS: 538 16:17:24 -1014.829266 7.563988 BFGS: 539 16:17:25 -1016.552394 7.547522 BFGS: 540 16:17:25 -1018.204106 7.516393 BFGS: 541 16:17:26 -1019.788337 7.480881 BFGS: 542 16:17:26 -1021.309549 7.440058 BFGS: 543 16:17:27 -1022.770698 7.403249 BFGS: 544 16:17:28 -1024.175501 7.358188 BFGS: 545 16:17:28 -1025.526348 7.305003 BFGS: 546 16:17:29 -1026.826884 7.247541 BFGS: 547 16:17:30 -1028.079645 7.181423 BFGS: 548 16:17:30 -1029.288893 8.143761 BFGS: 549 16:17:31 -1030.456436 9.088295 BFGS: 550 16:17:31 -1031.585451 9.991175 BFGS: 551 16:17:32 -1032.677642 10.859595 BFGS: 552 16:17:33 -1033.735629 11.688738 BFGS: 553 16:17:33 -1034.760581 12.473262 BFGS: 554 16:17:34 -1035.755418 13.221365 BFGS: 555 16:17:35 -1036.720700 13.928114 BFGS: 556 16:17:35 -1037.659180 14.592624 BFGS: 557 16:17:36 -1038.570297 15.215709 BFGS: 558 16:17:37 -1039.458274 15.783208 BFGS: 559 16:17:37 -1040.321288 16.321287 BFGS: 560 16:17:38 -1041.163265 16.797476 BFGS: 561 16:17:39 -1041.981642 17.242903 BFGS: 562 16:17:40 -1042.781225 17.646137 BFGS: 563 16:17:40 -1043.558280 18.008077 BFGS: 564 16:17:41 -1044.318328 18.320536 BFGS: 565 16:17:42 -1045.055822 18.593805 BFGS: 566 16:17:42 -1045.778049 18.813326 BFGS: 567 16:17:43 -1046.477788 18.995792 BFGS: 568 16:17:43 -1047.163788 19.120700 BFGS: 569 16:17:44 -1047.827580 19.207181 BFGS: 570 16:17:45 -1048.477768 19.238642 BFGS: 571 16:17:45 -1049.107068 19.232112 BFGS: 572 16:17:46 -1049.722200 19.165877 BFGS: 573 16:17:46 -1050.317764 19.057738 BFGS: 574 16:17:47 -1050.898471 18.890814 BFGS: 575 16:17:48 -1051.460601 18.676535 BFGS: 576 16:17:48 -1052.007288 18.401710 BFGS: 577 16:17:49 -1052.535943 18.075089 BFGS: 578 16:17:49 -1053.048601 17.686068 BFGS: 579 16:17:50 -1053.543410 17.240513 BFGS: 580 16:17:51 -1054.021677 16.729231 BFGS: 581 16:17:51 -1054.481967 16.155796 BFGS: 582 16:17:52 -1054.925086 15.511356 BFGS: 583 16:17:52 -1055.349788 14.797370 BFGS: 584 16:17:53 -1055.756624 14.004118 BFGS: 585 16:17:54 -1056.144052 13.132454 BFGS: 586 16:17:54 -1056.512271 12.168563 BFGS: 587 16:17:55 -1056.860000 11.105969 BFGS: 588 16:17:56 -1057.186704 9.926287 BFGS: 589 16:17:56 -1057.490561 8.612487 BFGS: 590 16:17:57 -1057.770578 7.139412 BFGS: 591 16:17:57 -1058.023089 5.419427 BFGS: 592 16:17:58 -1058.244120 3.306677 BFGS: 593 16:17:59 -1058.389664 1.242768 BFGS: 594 16:17:59 -1058.481318 1.281050 BFGS: 595 16:18:00 -1058.555861 1.143441 BFGS: 596 16:18:00 -1058.598538 1.151843 BFGS: 597 16:18:01 -1058.609034 0.705754 BFGS: 598 16:18:01 -1058.613291 0.479495 BFGS: 599 16:18:02 -1058.617652 0.366582 BFGS: 600 16:18:03 -1058.627326 0.226735 BFGS: 601 16:18:03 -1058.632235 0.193131 BFGS: 602 16:18:04 -1058.634201 0.219781 BFGS: 603 16:18:04 -1058.634839 0.180822 BFGS: 604 16:18:05 -1058.635446 0.131888 BFGS: 605 16:18:06 -1058.635847 0.084063 BFGS: 606 16:18:06 -1058.635966 0.022634 BFGS: 607 16:18:07 -1058.635977 0.003815 BFGS: 608 16:18:07 -1058.635978 0.002306 BFGS: 609 16:18:08 -1058.635978 0.001651 BFGS: 610 16:18:09 -1058.635978 0.000465 BFGS: 611 16:18:09 -1058.635978 0.000137 BFGS: 612 16:18:10 -1058.635978 0.000054 BFGS: 613 16:18:10 -1058.635978 0.000016 BFGS: 614 16:18:11 -1058.635978 0.000002 BFGS: 615 16:18:12 -1058.635978 0.000001 BFGS: 616 16:18:12 -1058.635978 0.000000 BFGS: 617 16:18:13 -1058.635978 0.000000 BFGS: 618 16:18:13 -1058.635978 0.000000 BFGS: 619 16:18:14 -1058.635978 0.000000 BFGS: 620 16:18:15 -1058.635978 0.000000 BFGS: 621 16:18:15 -1058.635978 0.000000 Minimization converged after 621 steps. Maximum force component: 6.292986854341203e-09 eV/Angstrom Maximum stress component: 1.8857977338043768e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [9.37650698e-01 9.37650698e-01 1.36277862e-32] [6.23493020e-02 6.23493020e-02 0.00000000e+00] [6.23493020e-02 9.37650698e-01 0.00000000e+00] [9.37650698e-01 6.23493020e-02 2.94236293e-32] [5.62349302e-01 5.62349302e-01 5.00000000e-01] [4.37650698e-01 4.37650698e-01 5.00000000e-01] [4.37650698e-01 5.62349302e-01 5.00000000e-01] [5.62349302e-01 4.37650698e-01 5.00000000e-01] [5.63091289e-01 5.63091289e-01 6.75194862e-32] [4.36908711e-01 4.36908711e-01 0.00000000e+00] [4.36908711e-01 5.63091289e-01 0.00000000e+00] [5.63091289e-01 4.36908711e-01 1.11500069e-31] [9.36908711e-01 9.36908711e-01 5.00000000e-01] [6.30912889e-02 6.30912889e-02 5.00000000e-01] [6.30912889e-02 9.36908711e-01 5.00000000e-01] [9.36908711e-01 6.30912889e-02 5.00000000e-01] [1.69375475e-01 0.00000000e+00 2.18304599e-32] [8.30624525e-01 0.00000000e+00 0.00000000e+00] [1.61328349e-33 1.69375475e-01 4.39805827e-32] [2.46076906e-33 8.30624525e-01 0.00000000e+00] [3.30624525e-01 5.00000000e-01 5.00000000e-01] [6.69375475e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.30624525e-01 5.00000000e-01] [5.00000000e-01 6.69375475e-01 5.00000000e-01] [7.63268360e-01 9.73104505e-02 5.00000000e-01] [2.36731640e-01 9.02689550e-01 5.00000000e-01] [9.02689550e-01 7.63268360e-01 5.00000000e-01] [9.73104505e-02 2.36731640e-01 5.00000000e-01] [2.36731640e-01 9.73104505e-02 5.00000000e-01] [7.63268360e-01 9.02689550e-01 5.00000000e-01] [9.73104505e-02 7.63268360e-01 5.00000000e-01] [9.02689550e-01 2.36731640e-01 5.00000000e-01] [7.36731640e-01 4.02689550e-01 1.00000000e+00] [2.63268360e-01 5.97310450e-01 1.00000000e+00] [5.97310450e-01 7.36731640e-01 1.00000000e+00] [4.02689550e-01 2.63268360e-01 1.00000000e+00] [2.63268360e-01 4.02689550e-01 9.99644811e-13] [7.36731640e-01 5.97310450e-01 9.99644811e-13] [4.02689550e-01 7.36731640e-01 9.99644811e-13] [5.97310450e-01 2.63268360e-01 9.99422767e-13]] cellpar = Cell([[10.334562742261694, -8.504858350895371e-36, 1.67649467741571e-36], [3.047763679185769e-35, 10.334562742261811, -1.9738222642528526e-17], [2.0648174772705702e-36, -1.0809100333382068e-17, 2.487298122325743]]) forces = [[ 3.76469498e-64 9.78303902e-29 1.05955141e-28] [-1.63050650e-29 -2.11965846e-28 1.56970580e-29] [ 1.35262955e-64 3.26101301e-29 4.70911740e-29] [ 1.30440520e-28 1.63050650e-29 1.37349257e-29] [-1.63050650e-29 1.36430027e-46 -3.13941160e-29] [-3.26101301e-29 -3.26101301e-29 -2.35455870e-29] [-1.63050650e-28 4.89151951e-29 -9.34242731e-47] [ 9.78303902e-29 3.26101301e-29 -1.56970580e-29] [ 6.29298685e-09 6.29298685e-09 -1.20269710e-26] [-6.29298685e-09 -6.29298685e-09 1.19877284e-26] [-6.29298685e-09 6.29298685e-09 -1.20269710e-26] [ 6.29298685e-09 -6.29298685e-09 1.20348196e-26] [-6.29298685e-09 -6.29298685e-09 1.20426681e-26] [ 6.29298685e-09 6.29298685e-09 -1.20191225e-26] [ 6.29298685e-09 -6.29298685e-09 1.20348196e-26] [-6.29298685e-09 6.29298685e-09 -1.20348196e-26] [ 1.17566059e-09 1.17566059e-09 -2.26896720e-27] [-1.17566059e-09 -1.17566059e-09 2.27681573e-27] [-1.17566059e-09 1.17566059e-09 -2.27681573e-27] [ 1.17566059e-09 -1.17566059e-09 2.22187603e-27] [-1.17566059e-09 -1.17566059e-09 2.23757309e-27] [ 1.17566059e-09 1.17566059e-09 -2.26896720e-27] [ 1.17566059e-09 -1.17566059e-09 2.26111867e-27] [-1.17566059e-09 1.17566059e-09 -2.24542162e-27] [ 2.08932216e-09 -8.15253252e-29 1.96213225e-29] [-2.08932216e-09 2.44575976e-29 -3.85646406e-46] [ 3.26101301e-29 2.08932216e-09 -4.00614222e-27] [ 3.26101301e-29 -2.08932216e-09 3.98259663e-27] [-2.08932216e-09 6.52202602e-29 -2.35455870e-29] [ 2.08932216e-09 -3.26101301e-29 -5.88639674e-30] [-6.16161548e-45 -2.08932216e-09 4.00221795e-27] [ 6.52202602e-29 2.08932216e-09 -3.97867237e-27] [ 1.93622304e-09 -2.10553447e-09 -2.49796377e-10] [-1.93622304e-09 2.10553447e-09 -2.49796377e-10] [ 2.10553447e-09 1.93622304e-09 -2.49796377e-10] [-2.10553447e-09 -1.93622304e-09 -2.49796377e-10] [-1.93622304e-09 -2.10553447e-09 2.49796377e-10] [ 1.93622304e-09 2.10553447e-09 2.49796377e-10] [-2.10553447e-09 1.93622304e-09 2.49796377e-10] [ 2.10553447e-09 -1.93622304e-09 2.49796377e-10] [-1.93622304e-09 2.10553447e-09 2.49796377e-10] [ 1.93622304e-09 -2.10553447e-09 2.49796377e-10] [-2.10553447e-09 -1.93622304e-09 2.49796377e-10] [ 2.10553447e-09 1.93622304e-09 2.49796377e-10] [ 1.93622304e-09 2.10553447e-09 -2.49796377e-10] [-1.93622304e-09 -2.10553447e-09 -2.49796377e-10] [ 2.10553447e-09 -1.93622304e-09 -2.49796377e-10] [-2.10553447e-09 1.93622304e-09 -2.49796377e-10]] stress = [ 1.88579773e-10 1.88579773e-10 -9.43910813e-12 5.34339111e-27 -1.57002405e-46 3.57215214e-62] energy per atom = -22.054916210128365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_126_f2hi_k, while relaxed is A2B_tI48_139_f2hi_l. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.