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 16:23:18 -275.526714 67.543013 BFGS: 1 16:23:18 -319.075889 31.101539 BFGS: 2 16:23:19 -337.889088 28.470211 BFGS: 3 16:23:19 -353.839066 21.088806 BFGS: 4 16:23:19 -361.421511 17.525709 BFGS: 5 16:23:19 -366.968687 15.379555 BFGS: 6 16:23:19 -372.191030 13.902679 BFGS: 7 16:23:19 -377.467524 12.481856 BFGS: 8 16:23:19 -382.809679 11.817209 BFGS: 9 16:23:19 -388.738930 11.661205 BFGS: 10 16:23:20 -395.356629 12.178350 BFGS: 11 16:23:20 -402.884565 13.028889 BFGS: 12 16:23:20 -411.247077 13.516560 BFGS: 13 16:23:20 -419.922003 11.672695 BFGS: 14 16:23:20 -427.236246 10.257291 BFGS: 15 16:23:20 -430.093145 16.878403 BFGS: 16 16:23:20 -432.689286 13.708465 BFGS: 17 16:23:20 -434.933279 12.537640 BFGS: 18 16:23:20 -436.962540 11.351785 BFGS: 19 16:23:20 -438.837942 9.971087 BFGS: 20 16:23:20 -440.512643 8.881334 BFGS: 21 16:23:21 -442.084230 7.616029 BFGS: 22 16:23:21 -443.544045 6.563969 BFGS: 23 16:23:21 -444.960829 5.448115 BFGS: 24 16:23:21 -446.348647 4.434615 BFGS: 25 16:23:21 -447.741696 3.900954 BFGS: 26 16:23:21 -449.148000 3.798093 BFGS: 27 16:23:21 -450.543628 3.691656 BFGS: 28 16:23:21 -451.940745 3.584237 BFGS: 29 16:23:21 -453.342594 3.484696 BFGS: 30 16:23:21 -454.760998 3.821517 BFGS: 31 16:23:22 -456.199345 4.431899 BFGS: 32 16:23:22 -457.678666 5.238367 BFGS: 33 16:23:22 -459.203141 6.469462 BFGS: 34 16:23:22 -460.840818 7.929817 BFGS: 35 16:23:22 -462.443364 9.351934 BFGS: 36 16:23:22 -464.347552 11.261014 BFGS: 37 16:23:22 -466.424732 13.078236 BFGS: 38 16:23:22 -468.816218 15.226641 BFGS: 39 16:23:22 -471.660872 17.555695 BFGS: 40 16:23:22 -475.176107 20.169258 BFGS: 41 16:23:23 -479.691647 23.061132 BFGS: 42 16:23:23 -485.441329 26.081294 BFGS: 43 16:23:23 -492.046019 28.813897 BFGS: 44 16:23:23 -499.457375 31.102178 BFGS: 45 16:23:23 -507.568645 32.438163 BFGS: 46 16:23:23 -515.472352 31.508257 BFGS: 47 16:23:23 -521.400219 27.833727 BFGS: 48 16:23:23 -527.487926 23.200256 BFGS: 49 16:23:23 -533.474384 18.848560 BFGS: 50 16:23:23 -539.081954 15.556674 BFGS: 51 16:23:24 -544.546340 15.823439 BFGS: 52 16:23:24 -549.976723 18.802603 BFGS: 53 16:23:24 -555.409110 22.069016 BFGS: 54 16:23:24 -560.853921 25.620568 BFGS: 55 16:23:24 -566.327270 29.443922 BFGS: 56 16:23:24 -571.837867 33.485804 BFGS: 57 16:23:24 -577.383671 37.784251 BFGS: 58 16:23:24 -582.970988 41.834903 BFGS: 59 16:23:24 -588.490715 46.968522 BFGS: 60 16:23:24 -594.087779 45.831459 BFGS: 61 16:23:25 -598.639082 59.994907 BFGS: 62 16:23:25 -603.146414 51.484453 BFGS: 63 16:23:25 -605.341207 50.938869 BFGS: 64 16:23:25 -606.703547 45.801023 BFGS: 65 16:23:25 -607.675296 46.011780 BFGS: 66 16:23:25 -608.456877 45.706670 BFGS: 67 16:23:25 -609.166406 46.226416 BFGS: 68 16:23:25 -609.834648 45.722798 BFGS: 69 16:23:25 -610.493984 46.118833 BFGS: 70 16:23:25 -611.142374 45.702789 BFGS: 71 16:23:25 -611.789915 45.840082 BFGS: 72 16:23:26 -612.435113 45.587400 BFGS: 73 16:23:26 -613.083147 45.562030 BFGS: 74 16:23:26 -613.731485 45.381144 BFGS: 75 16:23:26 -614.381880 45.284632 BFGS: 76 16:23:26 -615.033107 45.126748 BFGS: 77 16:23:26 -615.685550 44.999820 BFGS: 78 16:23:26 -616.338399 44.847892 BFGS: 79 16:23:26 -616.991763 44.706027 BFGS: 80 16:23:26 -617.644524 44.562036 BFGS: 81 16:23:26 -618.297221 44.410037 BFGS: 82 16:23:26 -618.949780 44.260470 BFGS: 83 16:23:27 -619.602342 44.107704 BFGS: 84 16:23:27 -620.254490 43.953268 BFGS: 85 16:23:27 -620.905178 43.805691 BFGS: 86 16:23:27 -621.554972 43.647104 BFGS: 87 16:23:27 -622.203975 43.494271 BFGS: 88 16:23:27 -622.851975 43.336560 BFGS: 89 16:23:27 -623.498962 43.180925 BFGS: 90 16:23:27 -624.144822 43.022874 BFGS: 91 16:23:27 -624.789519 42.865387 BFGS: 92 16:23:27 -625.432993 42.706487 BFGS: 93 16:23:28 -626.074710 42.555045 BFGS: 94 16:23:28 -626.715263 42.391142 BFGS: 95 16:23:28 -627.354419 42.234240 BFGS: 96 16:23:28 -627.992232 42.071192 BFGS: 97 16:23:28 -628.628654 41.911229 BFGS: 98 16:23:28 -629.263667 41.747624 BFGS: 99 16:23:28 -629.897259 41.585116 BFGS: 100 16:23:28 -630.529070 41.417296 BFGS: 101 16:23:28 -631.160036 41.250158 BFGS: 102 16:23:28 -631.786811 41.086652 BFGS: 103 16:23:29 -632.411774 40.913813 BFGS: 104 16:23:29 -633.035439 40.753703 BFGS: 105 16:23:29 -633.658006 40.581895 BFGS: 106 16:23:29 -634.279120 40.415966 BFGS: 107 16:23:29 -634.899407 40.244766 BFGS: 108 16:23:29 -635.515285 40.072700 BFGS: 109 16:23:29 -636.130382 39.901341 BFGS: 110 16:23:29 -636.743850 39.728251 BFGS: 111 16:23:29 -637.356285 39.551719 BFGS: 112 16:23:29 -637.966305 39.369121 BFGS: 113 16:23:29 -638.575314 39.193491 BFGS: 114 16:23:30 -639.182788 39.009831 BFGS: 115 16:23:30 -639.789030 38.827196 BFGS: 116 16:23:30 -640.393819 38.639927 BFGS: 117 16:23:30 -640.997275 38.451193 BFGS: 118 16:23:30 -641.599297 38.258948 BFGS: 119 16:23:30 -642.199928 38.064132 BFGS: 120 16:23:30 -642.799115 37.866033 BFGS: 121 16:23:30 -643.396869 37.664774 BFGS: 122 16:23:30 -643.993159 37.460103 BFGS: 123 16:23:30 -644.587979 37.251862 BFGS: 124 16:23:31 -645.181305 37.039931 BFGS: 125 16:23:31 -645.773127 36.824064 BFGS: 126 16:23:31 -646.363422 36.604155 BFGS: 127 16:23:31 -646.952174 36.379938 BFGS: 128 16:23:31 -647.539360 36.151282 BFGS: 129 16:23:31 -648.124960 35.917916 BFGS: 130 16:23:31 -648.709023 35.676185 BFGS: 131 16:23:31 -649.290855 35.444243 BFGS: 132 16:23:32 -649.870906 35.188369 BFGS: 133 16:23:32 -650.449423 34.940869 BFGS: 134 16:23:32 -651.026423 34.672206 BFGS: 135 16:23:32 -651.600180 34.417694 BFGS: 136 16:23:32 -652.172214 34.140258 BFGS: 137 16:23:32 -652.742398 33.872456 BFGS: 138 16:23:32 -653.310678 33.581521 BFGS: 139 16:23:32 -653.877281 33.295364 BFGS: 140 16:23:33 -654.441947 32.991960 BFGS: 141 16:23:33 -655.004773 32.687639 BFGS: 142 16:23:33 -655.565584 32.369067 BFGS: 143 16:23:33 -656.124404 32.045873 BFGS: 144 16:23:33 -656.681100 31.709762 BFGS: 145 16:23:33 -657.235648 31.366398 BFGS: 146 16:23:33 -657.787935 31.010446 BFGS: 147 16:23:33 -658.337905 30.645163 BFGS: 148 16:23:33 -658.885449 30.266963 BFGS: 149 16:23:34 -659.430487 29.877607 BFGS: 150 16:23:34 -659.972904 29.474533 BFGS: 151 16:23:34 -660.512598 29.058531 BFGS: 152 16:23:34 -661.049444 28.627623 BFGS: 153 16:23:34 -661.583315 28.181935 BFGS: 154 16:23:34 -662.114067 27.719787 BFGS: 155 16:23:34 -662.641551 27.240809 BFGS: 156 16:23:34 -663.165597 26.743424 BFGS: 157 16:23:35 -663.686153 26.226844 BFGS: 158 16:23:35 -664.203062 25.691591 BFGS: 159 16:23:35 -664.715940 25.130847 BFGS: 160 16:23:35 -665.224496 24.548795 BFGS: 161 16:23:35 -665.728517 23.939306 BFGS: 162 16:23:35 -666.227640 23.303648 BFGS: 163 16:23:35 -666.721613 22.636997 BFGS: 164 16:23:35 -667.209969 21.938339 BFGS: 165 16:23:36 -667.692401 21.203493 BFGS: 166 16:23:36 -668.168293 20.428993 BFGS: 167 16:23:36 -668.637400 19.610727 BFGS: 168 16:23:36 -669.098987 18.736669 BFGS: 169 16:23:36 -669.552125 17.815270 BFGS: 170 16:23:36 -669.996071 16.820885 BFGS: 171 16:23:37 -670.419525 15.778584 BFGS: 172 16:23:37 -670.800533 14.736323 BFGS: 173 16:23:37 -671.141501 13.695742 BFGS: 174 16:23:37 -671.445141 12.668544 BFGS: 175 16:23:37 -671.714115 11.638466 BFGS: 176 16:23:37 -671.951350 10.642466 BFGS: 177 16:23:38 -672.160002 9.625557 BFGS: 178 16:23:38 -672.342212 8.689419 BFGS: 179 16:23:38 -672.500440 7.674386 BFGS: 180 16:23:38 -672.637332 6.834945 BFGS: 181 16:23:38 -672.754720 5.826437 BFGS: 182 16:23:39 -672.856561 5.043006 BFGS: 183 16:23:39 -672.947650 4.144142 BFGS: 184 16:23:39 -673.010157 3.752255 BFGS: 185 16:23:39 -673.059796 3.637193 BFGS: 186 16:23:39 -673.104948 3.709228 BFGS: 187 16:23:40 -673.146717 3.891725 BFGS: 188 16:23:40 -673.184291 4.132032 BFGS: 189 16:23:40 -673.216749 4.399143 BFGS: 190 16:23:40 -673.243977 4.642384 BFGS: 191 16:23:40 -673.267924 4.791044 BFGS: 192 16:23:41 -673.289037 4.667777 BFGS: 193 16:23:41 -673.320708 4.082183 BFGS: 194 16:23:41 -673.339600 3.323770 BFGS: 195 16:23:41 -673.344752 2.896338 BFGS: 196 16:23:41 -673.345560 2.818049 BFGS: 197 16:23:42 -673.346265 2.779809 BFGS: 198 16:23:42 -673.347904 2.715722 BFGS: 199 16:23:42 -673.351655 2.614760 BFGS: 200 16:23:42 -673.361091 2.435417 BFGS: 201 16:23:42 -673.384729 2.125113 BFGS: 202 16:23:42 -673.444019 1.569734 BFGS: 203 16:23:43 -673.584990 1.112039 BFGS: 204 16:23:43 -673.862918 2.040521 BFGS: 205 16:23:43 -674.123284 3.023566 BFGS: 206 16:23:43 -674.315170 3.554540 BFGS: 207 16:23:43 -674.489462 3.962692 BFGS: 208 16:23:44 -674.651430 4.304814 BFGS: 209 16:23:44 -674.803479 4.592576 BFGS: 210 16:23:44 -674.948079 4.846122 BFGS: 211 16:23:44 -675.087132 5.057587 BFGS: 212 16:23:44 -675.221984 5.233860 BFGS: 213 16:23:45 -675.353568 5.378086 BFGS: 214 16:23:45 -675.482463 5.494478 BFGS: 215 16:23:45 -675.609053 5.585837 BFGS: 216 16:23:45 -675.733574 5.654988 BFGS: 217 16:23:45 -675.856205 5.704105 BFGS: 218 16:23:46 -675.977024 5.727500 BFGS: 219 16:23:46 -676.095812 5.748325 BFGS: 220 16:23:46 -676.213005 5.745427 BFGS: 221 16:23:46 -676.328547 5.735674 BFGS: 222 16:23:46 -676.440823 5.712561 BFGS: 223 16:23:47 -676.552079 5.677833 BFGS: 224 16:23:47 -676.661744 5.635158 BFGS: 225 16:23:47 -676.769717 5.580269 BFGS: 226 16:23:47 -676.875754 5.519425 BFGS: 227 16:23:47 -676.979880 5.448245 BFGS: 228 16:23:48 -677.081902 5.373341 BFGS: 229 16:23:48 -677.181905 5.288985 BFGS: 230 16:23:48 -677.279677 5.203571 BFGS: 231 16:23:48 -677.375382 5.108292 BFGS: 232 16:23:48 -677.468725 5.015965 BFGS: 233 16:23:49 -677.560028 4.910882 BFGS: 234 16:23:49 -677.648846 4.816243 BFGS: 235 16:23:49 -677.736105 4.706745 BFGS: 236 16:23:49 -677.820587 4.609356 BFGS: 237 16:23:49 -677.903265 4.489027 BFGS: 238 16:23:50 -677.980807 4.413938 BFGS: 239 16:23:50 -678.057984 4.290354 BFGS: 240 16:23:50 -678.132723 4.223957 BFGS: 241 16:23:50 -678.206543 4.093477 BFGS: 242 16:23:50 -678.277665 4.014377 BFGS: 243 16:23:51 -678.347307 3.899563 BFGS: 244 16:23:51 -678.414606 3.809054 BFGS: 245 16:23:51 -678.480138 3.705328 BFGS: 246 16:23:51 -678.543585 3.613301 BFGS: 247 16:23:51 -678.605237 3.517198 BFGS: 248 16:23:52 -678.665216 3.428494 BFGS: 249 16:23:52 -678.722185 3.353013 BFGS: 250 16:23:52 -678.777930 3.278675 BFGS: 251 16:23:52 -678.831950 3.217134 BFGS: 252 16:23:52 -678.885295 3.152083 BFGS: 253 16:23:52 -678.937661 3.091668 BFGS: 254 16:23:52 -678.989230 3.030379 BFGS: 255 16:23:53 -679.039084 2.979421 BFGS: 256 16:23:53 -679.088257 2.928496 BFGS: 257 16:23:53 -679.136578 2.884163 BFGS: 258 16:23:53 -679.184160 2.839896 BFGS: 259 16:23:53 -679.230941 2.803310 BFGS: 260 16:23:53 -679.277100 2.767426 BFGS: 261 16:23:54 -679.322601 2.740235 BFGS: 262 16:23:54 -679.367660 2.713755 BFGS: 263 16:23:54 -679.412243 2.696662 BFGS: 264 16:23:54 -679.456620 2.680301 BFGS: 265 16:23:54 -679.500970 2.670587 BFGS: 266 16:23:54 -679.545817 2.658914 BFGS: 267 16:23:55 -679.591280 2.649905 BFGS: 268 16:23:55 -679.637765 2.636614 BFGS: 269 16:23:55 -679.685570 2.625617 BFGS: 270 16:23:55 -679.734529 2.607380 BFGS: 271 16:23:55 -679.784700 2.588563 BFGS: 272 16:23:55 -679.836296 2.564035 BFGS: 273 16:23:56 -679.889329 2.539888 BFGS: 274 16:23:56 -679.943994 2.509421 BFGS: 275 16:23:56 -680.000284 2.480637 BFGS: 276 16:23:56 -680.058398 2.444162 BFGS: 277 16:23:56 -680.118314 2.411918 BFGS: 278 16:23:56 -680.180245 2.368898 BFGS: 279 16:23:57 -680.244156 2.335679 BFGS: 280 16:23:57 -680.310276 2.283093 BFGS: 281 16:23:57 -680.378558 2.258742 BFGS: 282 16:23:57 -680.448452 2.146688 BFGS: 283 16:23:57 -680.518962 2.056018 BFGS: 284 16:23:58 -680.594284 2.005804 BFGS: 285 16:23:58 -680.672761 1.959905 BFGS: 286 16:23:58 -680.754204 1.914364 BFGS: 287 16:23:58 -680.838403 1.867220 BFGS: 288 16:23:58 -680.925525 1.819641 BFGS: 289 16:23:58 -681.015695 1.771790 BFGS: 290 16:23:59 -681.109037 1.723867 BFGS: 291 16:23:59 -681.205672 1.675989 BFGS: 292 16:23:59 -681.305719 1.628274 BFGS: 293 16:23:59 -681.409301 1.580825 BFGS: 294 16:23:59 -681.516540 1.533742 BFGS: 295 16:23:59 -681.627557 1.487116 BFGS: 296 16:24:00 -681.742476 1.446607 BFGS: 297 16:24:00 -681.861419 1.541092 BFGS: 298 16:24:00 -681.984512 1.637632 BFGS: 299 16:24:00 -682.111877 1.736201 BFGS: 300 16:24:00 -682.243638 1.836775 BFGS: 301 16:24:00 -682.379921 1.939331 BFGS: 302 16:24:01 -682.520848 2.043848 BFGS: 303 16:24:01 -682.666544 2.150307 BFGS: 304 16:24:01 -682.817131 2.258691 BFGS: 305 16:24:01 -682.972733 2.368985 BFGS: 306 16:24:01 -683.133472 2.481174 BFGS: 307 16:24:01 -683.299469 2.595244 BFGS: 308 16:24:02 -683.470846 2.711186 BFGS: 309 16:24:02 -683.647723 2.828986 BFGS: 310 16:24:02 -683.830241 2.950628 BFGS: 311 16:24:02 -684.018474 3.072620 BFGS: 312 16:24:02 -684.212637 3.196312 BFGS: 313 16:24:02 -684.412792 3.321630 BFGS: 314 16:24:03 -684.619044 3.448675 BFGS: 315 16:24:03 -684.831502 3.577486 BFGS: 316 16:24:03 -685.050276 3.708074 BFGS: 317 16:24:03 -685.275477 3.840445 BFGS: 318 16:24:03 -685.507215 3.974596 BFGS: 319 16:24:03 -685.745605 4.112561 BFGS: 320 16:24:04 -685.990644 4.250484 BFGS: 321 16:24:04 -686.242688 4.390281 BFGS: 322 16:24:04 -686.501733 4.531625 BFGS: 323 16:24:04 -686.767865 4.674660 BFGS: 324 16:24:04 -687.041212 4.822877 BFGS: 325 16:24:05 -687.321953 4.969313 BFGS: 326 16:24:05 -687.610102 5.117652 BFGS: 327 16:24:05 -687.905958 5.273031 BFGS: 328 16:24:05 -688.209315 5.424930 BFGS: 329 16:24:05 -688.520443 5.578696 BFGS: 330 16:24:05 -688.839373 5.733799 BFGS: 331 16:24:06 -689.166180 5.890588 BFGS: 332 16:24:06 -689.500952 6.048958 BFGS: 333 16:24:06 -689.843997 6.222958 BFGS: 334 16:24:06 -690.195390 6.383604 BFGS: 335 16:24:06 -690.555494 6.557371 BFGS: 336 16:24:06 -690.924246 6.725753 BFGS: 337 16:24:07 -691.301331 6.891931 BFGS: 338 16:24:07 -691.687011 7.060152 BFGS: 339 16:24:07 -692.081291 7.229803 BFGS: 340 16:24:07 -692.484530 7.408866 BFGS: 341 16:24:07 -692.896508 7.592679 BFGS: 342 16:24:08 -693.317849 7.766923 BFGS: 343 16:24:08 -693.748198 7.943011 BFGS: 344 16:24:08 -694.187558 8.120429 BFGS: 345 16:24:08 -694.636019 8.299386 BFGS: 346 16:24:08 -695.093646 8.479808 BFGS: 347 16:24:08 -695.560517 8.661697 BFGS: 348 16:24:09 -696.036703 8.845036 BFGS: 349 16:24:09 -696.522282 9.029803 BFGS: 350 16:24:09 -697.017722 9.226609 BFGS: 351 16:24:09 -697.522600 9.413407 BFGS: 352 16:24:09 -698.037232 9.602410 BFGS: 353 16:24:09 -698.561550 9.792589 BFGS: 354 16:24:10 -699.095642 9.984280 BFGS: 355 16:24:10 -699.639561 10.177277 BFGS: 356 16:24:10 -700.193380 10.371635 BFGS: 357 16:24:10 -700.757165 10.567293 BFGS: 358 16:24:10 -701.330986 10.764253 BFGS: 359 16:24:11 -701.914909 10.962485 BFGS: 360 16:24:11 -702.509004 11.161980 BFGS: 361 16:24:11 -703.113335 11.362717 BFGS: 362 16:24:11 -703.728230 11.574801 BFGS: 363 16:24:11 -704.353657 11.777345 BFGS: 364 16:24:11 -704.989612 11.981890 BFGS: 365 16:24:12 -705.636009 12.187372 BFGS: 366 16:24:12 -706.293005 12.394140 BFGS: 367 16:24:12 -706.960617 12.602065 BFGS: 368 16:24:12 -707.638937 12.811108 BFGS: 369 16:24:12 -708.328010 13.021317 BFGS: 370 16:24:12 -709.028122 13.237641 BFGS: 371 16:24:12 -709.739014 13.450255 BFGS: 372 16:24:13 -710.461029 13.664090 BFGS: 373 16:24:13 -711.194212 13.888568 BFGS: 374 16:24:13 -711.938965 14.109137 BFGS: 375 16:24:13 -712.694744 14.325168 BFGS: 376 16:24:13 -713.462007 14.543568 BFGS: 377 16:24:13 -714.240475 14.762057 BFGS: 378 16:24:13 -715.030321 14.982030 BFGS: 379 16:24:13 -715.831538 15.202613 BFGS: 380 16:24:14 -716.644210 15.424401 BFGS: 381 16:24:14 -717.468390 15.646908 BFGS: 382 16:24:14 -718.304235 15.875718 BFGS: 383 16:24:14 -719.151494 16.099623 BFGS: 384 16:24:14 -720.010771 16.325411 BFGS: 385 16:24:14 -720.881784 16.551331 BFGS: 386 16:24:15 -721.764912 16.788666 BFGS: 387 16:24:15 -722.659968 17.015969 BFGS: 388 16:24:15 -723.567032 17.244751 BFGS: 389 16:24:15 -724.486085 17.473953 BFGS: 390 16:24:15 -725.417325 17.706037 BFGS: 391 16:24:15 -726.360406 17.936717 BFGS: 392 16:24:16 -727.315989 18.169133 BFGS: 393 16:24:16 -728.283737 18.401367 BFGS: 394 16:24:16 -729.263850 18.634804 BFGS: 395 16:24:16 -730.256294 18.868464 BFGS: 396 16:24:16 -731.261170 19.103131 BFGS: 397 16:24:17 -732.278521 19.338075 BFGS: 398 16:24:17 -733.308637 19.583432 BFGS: 399 16:24:17 -734.351546 19.818907 BFGS: 400 16:24:17 -735.407242 20.056069 BFGS: 401 16:24:17 -736.475636 20.299993 BFGS: 402 16:24:18 -737.557449 20.538891 BFGS: 403 16:24:18 -738.651854 20.776693 BFGS: 404 16:24:18 -739.759337 21.016129 BFGS: 405 16:24:18 -740.879710 21.255069 BFGS: 406 16:24:18 -742.013328 21.499980 BFGS: 407 16:24:19 -743.160201 21.743125 BFGS: 408 16:24:19 -744.320454 21.985284 BFGS: 409 16:24:19 -745.493803 22.224221 BFGS: 410 16:24:19 -746.680544 22.467350 BFGS: 411 16:24:19 -747.880580 22.706383 BFGS: 412 16:24:20 -749.094094 22.974411 BFGS: 413 16:24:20 -750.322178 23.212655 BFGS: 414 16:24:20 -751.563920 23.458802 BFGS: 415 16:24:20 -752.819100 23.695860 BFGS: 416 16:24:20 -754.088136 23.944605 BFGS: 417 16:24:21 -755.370751 24.179903 BFGS: 418 16:24:21 -756.667958 24.446714 BFGS: 419 16:24:21 -757.978812 24.674467 BFGS: 420 16:24:21 -759.298497 25.006236 BFGS: 421 16:24:22 -760.623088 25.297646 BFGS: 422 16:24:22 -761.992250 25.456247 BFGS: 423 16:24:22 -763.359932 25.647949 BFGS: 424 16:24:22 -764.738164 25.872841 BFGS: 425 16:24:23 -766.135382 26.113898 BFGS: 426 16:24:23 -767.545350 26.352784 BFGS: 427 16:24:23 -768.971030 26.591669 BFGS: 428 16:24:23 -770.410877 26.832505 BFGS: 429 16:24:23 -771.865047 27.072276 BFGS: 430 16:24:24 -773.333771 27.311321 BFGS: 431 16:24:24 -774.817018 27.549388 BFGS: 432 16:24:24 -776.315176 27.795402 BFGS: 433 16:24:24 -777.828070 28.031171 BFGS: 434 16:24:24 -779.355880 28.266334 BFGS: 435 16:24:25 -780.899537 28.531021 BFGS: 436 16:24:25 -782.458062 28.768912 BFGS: 437 16:24:25 -784.032939 29.031224 BFGS: 438 16:24:25 -785.622398 29.261733 BFGS: 439 16:24:25 -787.227356 29.494431 BFGS: 440 16:24:26 -788.848024 29.723418 BFGS: 441 16:24:26 -790.483032 29.949284 BFGS: 442 16:24:26 -792.133578 30.174271 BFGS: 443 16:24:27 -793.799176 30.409008 BFGS: 444 16:24:27 -795.479960 30.631218 BFGS: 445 16:24:27 -797.176445 30.850553 BFGS: 446 16:24:27 -798.887849 31.067120 BFGS: 447 16:24:27 -800.614668 31.281690 BFGS: 448 16:24:28 -802.356615 31.493579 BFGS: 449 16:24:28 -804.114021 31.710508 BFGS: 450 16:24:28 -805.887595 31.925363 BFGS: 451 16:24:29 -807.676859 32.137096 BFGS: 452 16:24:29 -809.482173 32.353030 BFGS: 453 16:24:29 -811.303291 32.551845 BFGS: 454 16:24:29 -813.139486 32.746341 BFGS: 455 16:24:30 -814.991627 32.938488 BFGS: 456 16:24:30 -816.858674 33.132576 BFGS: 457 16:24:30 -818.741419 33.316401 BFGS: 458 16:24:30 -820.640027 33.497099 BFGS: 459 16:24:31 -822.553799 33.677917 BFGS: 460 16:24:31 -824.483149 33.850072 BFGS: 461 16:24:31 -826.428009 34.031954 BFGS: 462 16:24:31 -828.388316 34.200717 BFGS: 463 16:24:32 -830.364225 34.358252 BFGS: 464 16:24:32 -832.356580 34.511375 BFGS: 465 16:24:32 -834.364837 34.668098 BFGS: 466 16:24:32 -836.388372 34.810172 BFGS: 467 16:24:32 -838.428161 34.944830 BFGS: 468 16:24:33 -840.485487 35.096190 BFGS: 469 16:24:33 -842.557013 35.219686 BFGS: 470 16:24:33 -844.646232 35.337977 BFGS: 471 16:24:34 -846.751806 35.448893 BFGS: 472 16:24:34 -848.874850 35.563308 BFGS: 473 16:24:34 -851.013954 35.659833 BFGS: 474 16:24:34 -853.171024 35.759159 BFGS: 475 16:24:34 -855.345375 35.840539 BFGS: 476 16:24:35 -857.538269 35.913764 BFGS: 477 16:24:35 -859.749958 35.978459 BFGS: 478 16:24:35 -861.980930 36.034295 BFGS: 479 16:24:35 -864.231801 36.080891 BFGS: 480 16:24:36 -866.503346 36.117894 BFGS: 481 16:24:36 -868.796482 36.148038 BFGS: 482 16:24:36 -871.112241 36.165781 BFGS: 483 16:24:36 -873.453342 36.172699 BFGS: 484 16:24:37 -875.818786 36.179818 BFGS: 485 16:24:37 -878.205429 36.163914 BFGS: 486 16:24:37 -880.623251 36.134186 BFGS: 487 16:24:37 -883.073532 36.093633 BFGS: 488 16:24:37 -885.556279 36.038550 BFGS: 489 16:24:37 -888.074079 35.971482 BFGS: 490 16:24:37 -890.627117 35.889145 BFGS: 491 16:24:37 -893.217935 35.801178 BFGS: 492 16:24:37 -895.835498 35.693756 BFGS: 493 16:24:37 -898.486678 35.568255 BFGS: 494 16:24:37 -901.154488 35.426625 BFGS: 495 16:24:37 -903.801110 35.270331 BFGS: 496 16:24:37 -906.091060 35.111207 BFGS: 497 16:24:38 -908.602323 34.915610 BFGS: 498 16:24:38 -911.151406 34.704442 BFGS: 499 16:24:38 -913.729430 34.473728 BFGS: 500 16:24:38 -916.332582 34.223223 BFGS: 501 16:24:38 -918.958317 33.964459 BFGS: 502 16:24:38 -921.604457 33.676252 BFGS: 503 16:24:38 -924.268802 33.362330 BFGS: 504 16:24:38 -926.950495 33.052672 BFGS: 505 16:24:38 -929.646234 32.693209 BFGS: 506 16:24:38 -932.355437 32.308537 BFGS: 507 16:24:38 -935.076998 31.898294 BFGS: 508 16:24:38 -937.810762 31.472167 BFGS: 509 16:24:39 -940.554908 31.020072 BFGS: 510 16:24:39 -943.307934 30.528156 BFGS: 511 16:24:39 -946.068861 30.007081 BFGS: 512 16:24:39 -948.836666 29.464834 BFGS: 513 16:24:39 -951.610606 28.884193 BFGS: 514 16:24:40 -954.389013 28.268912 BFGS: 515 16:24:40 -957.169766 27.620361 BFGS: 516 16:24:40 -959.951794 26.937239 BFGS: 517 16:24:40 -962.733834 26.223138 BFGS: 518 16:24:41 -965.514311 25.481675 BFGS: 519 16:24:41 -968.291000 24.687293 BFGS: 520 16:24:41 -971.062904 23.853326 BFGS: 521 16:24:42 -973.829053 22.989791 BFGS: 522 16:24:42 -976.587491 22.086872 BFGS: 523 16:24:42 -979.336540 21.125811 BFGS: 524 16:24:42 -982.074033 20.120296 BFGS: 525 16:24:43 -984.798408 19.066777 BFGS: 526 16:24:43 -987.507206 17.964417 BFGS: 527 16:24:43 -990.199380 16.814513 BFGS: 528 16:24:44 -992.872526 15.609628 BFGS: 529 16:24:44 -995.504405 14.360472 BFGS: 530 16:24:44 -998.031834 13.098375 BFGS: 531 16:24:45 -1000.457289 11.826712 BFGS: 532 16:24:45 -1002.783628 10.557984 BFGS: 533 16:24:45 -1005.012878 9.277242 BFGS: 534 16:24:46 -1007.149176 8.000004 BFGS: 535 16:24:46 -1009.196086 7.623902 BFGS: 536 16:24:46 -1011.156750 7.615655 BFGS: 537 16:24:47 -1013.035300 7.600728 BFGS: 538 16:24:47 -1014.834609 7.580178 BFGS: 539 16:24:47 -1016.559315 7.564211 BFGS: 540 16:24:47 -1018.212352 7.533562 BFGS: 541 16:24:48 -1019.797643 7.498502 BFGS: 542 16:24:48 -1021.319626 7.458111 BFGS: 543 16:24:48 -1022.781227 7.421700 BFGS: 544 16:24:48 -1024.186343 7.377037 BFGS: 545 16:24:49 -1025.537334 7.321448 BFGS: 546 16:24:49 -1026.838362 7.264564 BFGS: 547 16:24:49 -1028.091409 7.202763 BFGS: 548 16:24:50 -1029.300177 8.176903 BFGS: 549 16:24:50 -1030.467658 9.120655 BFGS: 550 16:24:50 -1031.596061 10.022710 BFGS: 551 16:24:51 -1032.688036 10.889734 BFGS: 552 16:24:51 -1033.745319 11.717497 BFGS: 553 16:24:51 -1034.770013 12.500024 BFGS: 554 16:24:51 -1035.764086 13.246259 BFGS: 555 16:24:52 -1036.729103 13.950421 BFGS: 556 16:24:52 -1037.666773 14.612627 BFGS: 557 16:24:52 -1038.577728 15.232534 BFGS: 558 16:24:53 -1039.464866 15.798043 BFGS: 559 16:24:53 -1040.327994 16.331124 BFGS: 560 16:24:53 -1041.169301 16.804197 BFGS: 561 16:24:53 -1041.987487 17.245723 BFGS: 562 16:24:54 -1042.786370 17.645498 BFGS: 563 16:24:54 -1043.563301 18.003051 BFGS: 564 16:24:54 -1044.322675 18.311696 BFGS: 565 16:24:55 -1045.060153 18.580233 BFGS: 566 16:24:55 -1045.781915 18.795422 BFGS: 567 16:24:55 -1046.481541 18.973398 BFGS: 568 16:24:55 -1047.167305 19.093289 BFGS: 569 16:24:56 -1047.830656 19.176274 BFGS: 570 16:24:56 -1048.480720 19.202604 BFGS: 571 16:24:56 -1049.109376 19.193517 BFGS: 572 16:24:57 -1049.724245 19.123006 BFGS: 573 16:24:57 -1050.319394 19.011576 BFGS: 574 16:24:57 -1050.899629 18.841240 BFGS: 575 16:24:57 -1051.461168 18.624574 BFGS: 576 16:24:58 -1052.007351 18.346922 BFGS: 577 16:24:58 -1052.535504 18.017986 BFGS: 578 16:24:58 -1053.047670 17.626701 BFGS: 579 16:24:59 -1053.542047 17.179154 BFGS: 580 16:24:59 -1054.019860 16.666286 BFGS: 581 16:24:59 -1054.479777 16.091479 BFGS: 582 16:24:59 -1054.922485 15.446377 BFGS: 583 16:25:00 -1055.346863 14.732006 BFGS: 584 16:25:00 -1055.753293 13.939426 BFGS: 585 16:25:00 -1056.140432 13.068899 BFGS: 586 16:25:01 -1056.508302 12.107691 BFGS: 587 16:25:01 -1056.855755 11.048656 BFGS: 588 16:25:01 -1057.182106 9.875013 BFGS: 589 16:25:01 -1057.485681 8.569111 BFGS: 590 16:25:02 -1057.765328 7.108904 BFGS: 591 16:25:02 -1058.017546 5.407268 BFGS: 592 16:25:02 -1058.238534 3.327103 BFGS: 593 16:25:03 -1058.386036 1.264911 BFGS: 594 16:25:03 -1058.478244 1.302463 BFGS: 595 16:25:03 -1058.552411 1.159912 BFGS: 596 16:25:04 -1058.597498 1.168392 BFGS: 597 16:25:04 -1058.608591 0.741539 BFGS: 598 16:25:04 -1058.612661 0.460586 BFGS: 599 16:25:04 -1058.617008 0.353179 BFGS: 600 16:25:05 -1058.628333 0.122068 BFGS: 601 16:25:05 -1058.632688 0.185126 BFGS: 602 16:25:05 -1058.634293 0.213995 BFGS: 603 16:25:06 -1058.634893 0.174219 BFGS: 604 16:25:06 -1058.635548 0.139242 BFGS: 605 16:25:06 -1058.635891 0.077785 BFGS: 606 16:25:06 -1058.635972 0.017079 BFGS: 607 16:25:07 -1058.635978 0.003077 BFGS: 608 16:25:07 -1058.635978 0.002504 BFGS: 609 16:25:07 -1058.635978 0.001417 BFGS: 610 16:25:08 -1058.635978 0.000292 BFGS: 611 16:25:08 -1058.635978 0.000031 BFGS: 612 16:25:08 -1058.635978 0.000011 BFGS: 613 16:25:09 -1058.635978 0.000004 BFGS: 614 16:25:09 -1058.635978 0.000002 BFGS: 615 16:25:09 -1058.635978 0.000001 BFGS: 616 16:25:09 -1058.635978 0.000000 BFGS: 617 16:25:10 -1058.635978 0.000000 BFGS: 618 16:25:10 -1058.635978 0.000000 BFGS: 619 16:25:10 -1058.635978 0.000000 BFGS: 620 16:25:10 -1058.635978 0.000000 Minimization converged after 620 steps. Maximum force component: 6.991425849511203e-09 eV/Angstrom Maximum stress component: 5.912182645902252e-11 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 3.09722414e-32] [6.23493020e-02 6.23493020e-02 3.17465474e-32] [6.23493020e-02 9.37650698e-01 0.00000000e+00] [9.37650698e-01 6.23493020e-02 0.00000000e+00] [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 1.10880624e-31] [4.36908711e-01 4.36908711e-01 0.00000000e+00] [4.36908711e-01 5.63091289e-01 0.00000000e+00] [5.63091289e-01 4.36908711e-01 7.30944896e-32] [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 0.00000000e+00] [8.30624525e-01 0.00000000e+00 0.00000000e+00] [2.81443571e-32 1.69375475e-01 0.00000000e+00] [2.57637894e-32 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 3.69096684e-12] [2.63268360e-01 5.97310450e-01 3.69087567e-12] [5.97310450e-01 7.36731640e-01 3.69087502e-12] [4.02689550e-01 2.63268360e-01 3.69078701e-12] [2.63268360e-01 4.02689550e-01 1.00000000e+00] [7.36731640e-01 5.97310450e-01 1.00000000e+00] [4.02689550e-01 7.36731640e-01 1.00000000e+00] [5.97310450e-01 2.63268360e-01 1.00000000e+00]] cellpar = Cell([[10.33456274225374, -1.492474719902355e-35, 3.508499966868521e-36], [-1.8821185709930628e-35, 10.33456274225383, 1.781812020541491e-17], [1.642069740775566e-35, 4.28441432459006e-18, 2.4872981223284203]]) forces = [[ 1.42171761e-63 -9.78303902e-29 1.88364696e-28] [ 3.26101301e-29 1.30440520e-28 -1.88364696e-28] [ 1.30440520e-28 9.78303902e-29 -2.51152928e-28] [ 3.26101301e-29 1.95660780e-28 1.25576464e-28] [ 1.30440520e-28 2.44575976e-28 -6.27882319e-29] [ 1.63050650e-29 1.63050650e-28 -6.27882319e-28] [ 2.20118378e-28 -2.28270911e-28 2.51152928e-28] [-1.30440520e-28 3.26101301e-29 6.27882319e-29] [-6.99142585e-09 -6.99142585e-09 -1.20541207e-26] [ 6.99142585e-09 6.99142585e-09 1.20541207e-26] [ 6.99142585e-09 -6.99142585e-09 -1.20462721e-26] [-6.99142585e-09 6.99142585e-09 1.20619692e-26] [ 6.99142585e-09 6.99142585e-09 1.20462721e-26] [-6.99142585e-09 -6.99142585e-09 -1.20551017e-26] [-6.99142585e-09 6.99142585e-09 1.20462721e-26] [ 6.99142585e-09 -6.99142585e-09 -1.20698177e-26] [-1.89796397e-09 -1.89796397e-09 -3.28018341e-27] [ 1.89796397e-09 1.89796397e-09 3.30569113e-27] [ 1.89796397e-09 -1.89796397e-09 -3.28803194e-27] [-1.89796397e-09 1.89796397e-09 3.30372900e-27] [ 1.89796397e-09 1.89796397e-09 3.28018341e-27] [-1.89796397e-09 -1.89796397e-09 -3.29195620e-27] [-1.89796397e-09 1.89796397e-09 3.24878930e-27] [ 1.89796397e-09 -1.89796397e-09 -3.29588047e-27] [-4.19466435e-09 1.63050650e-29 3.13941160e-29] [ 4.19466435e-09 -6.03748157e-45 1.17727935e-29] [ 7.63927403e-45 -4.19466435e-09 -7.22429428e-27] [-7.63927403e-45 4.19466435e-09 7.22821855e-27] [ 4.19466435e-09 -1.63050650e-29 -1.56970580e-29] [-4.19466435e-09 6.05776041e-45 -1.42405442e-45] [-7.63927403e-45 4.19466435e-09 7.23214281e-27] [ 7.63927403e-45 -4.19466435e-09 -7.23214281e-27] [-4.30259687e-10 1.77348911e-09 9.23234327e-10] [ 4.30259687e-10 -1.77348911e-09 9.23234327e-10] [-1.77348911e-09 -4.30259687e-10 9.23234327e-10] [ 1.77348911e-09 4.30259687e-10 9.23234327e-10] [ 4.30259687e-10 1.77348911e-09 -9.23234327e-10] [-4.30259687e-10 -1.77348911e-09 -9.23234327e-10] [ 1.77348911e-09 -4.30259687e-10 -9.23234327e-10] [-1.77348911e-09 4.30259687e-10 -9.23234327e-10] [ 4.30259687e-10 -1.77348911e-09 -9.23234327e-10] [-4.30259687e-10 1.77348911e-09 -9.23234327e-10] [ 1.77348911e-09 4.30259687e-10 -9.23234327e-10] [-1.77348911e-09 -4.30259687e-10 -9.23234327e-10] [-4.30259687e-10 -1.77348911e-09 9.23234327e-10] [ 4.30259687e-10 1.77348911e-09 9.23234327e-10] [-1.77348911e-09 4.30259687e-10 9.23234327e-10] [ 1.77348911e-09 -4.30259687e-10 9.23234327e-10]] stress = [-4.36784006e-11 -4.36784006e-11 5.91218265e-11 -1.39653146e-27 3.10966079e-46 -1.19617053e-62] energy per atom = -22.05491621012837 =============================================== 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.