element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 16:20:42 -544.564054 1.390260 BFGS: 1 16:20:42 -544.910628 1.380170 BFGS: 2 16:20:43 -545.421589 1.362122 BFGS: 3 16:20:43 -545.709756 1.351216 BFGS: 4 16:20:43 -545.910926 1.339527 BFGS: 5 16:20:44 -546.082665 1.328082 BFGS: 6 16:20:44 -546.245771 1.317110 BFGS: 7 16:20:45 -546.406814 1.306595 BFGS: 8 16:20:45 -546.567635 1.296466 BFGS: 9 16:20:46 -546.728619 1.286649 BFGS: 10 16:20:46 -546.889742 1.277082 BFGS: 11 16:20:47 -547.050893 1.267716 BFGS: 12 16:20:47 -547.211969 1.258512 BFGS: 13 16:20:48 -547.372892 1.249437 BFGS: 14 16:20:48 -547.533607 1.240469 BFGS: 15 16:20:49 -547.694073 1.231587 BFGS: 16 16:20:49 -547.854259 1.222776 BFGS: 17 16:20:50 -548.014140 1.214023 BFGS: 18 16:20:50 -548.173693 1.205318 BFGS: 19 16:20:51 -548.332897 1.196654 BFGS: 20 16:20:51 -548.491730 1.188022 BFGS: 21 16:20:52 -548.650173 1.179417 BFGS: 22 16:20:52 -548.808203 1.170834 BFGS: 23 16:20:53 -548.965801 1.162270 BFGS: 24 16:20:53 -549.122945 1.153721 BFGS: 25 16:20:54 -549.279615 1.145184 BFGS: 26 16:20:54 -549.435790 1.136656 BFGS: 27 16:20:55 -549.591448 1.128135 BFGS: 28 16:20:55 -549.746571 1.119619 BFGS: 29 16:20:56 -549.901138 1.111106 BFGS: 30 16:20:56 -550.055128 1.102596 BFGS: 31 16:20:56 -550.208524 1.094086 BFGS: 32 16:20:57 -550.361305 1.085576 BFGS: 33 16:20:57 -550.513453 1.077064 BFGS: 34 16:20:58 -550.664950 1.068549 BFGS: 35 16:20:58 -550.815778 1.060031 BFGS: 36 16:20:58 -550.965919 1.051508 BFGS: 37 16:20:59 -551.115355 1.042981 BFGS: 38 16:20:59 -551.264070 1.034448 BFGS: 39 16:21:00 -551.412047 1.025908 BFGS: 40 16:21:00 -551.559270 1.017362 BFGS: 41 16:21:00 -551.705721 1.008809 BFGS: 42 16:21:01 -551.851386 1.000248 BFGS: 43 16:21:01 -551.996249 0.991678 BFGS: 44 16:21:01 -552.140294 0.983101 BFGS: 45 16:21:02 -552.283506 0.974514 BFGS: 46 16:21:02 -552.425871 0.965918 BFGS: 47 16:21:03 -552.567373 0.957313 BFGS: 48 16:21:03 -552.707997 0.948697 BFGS: 49 16:21:03 -552.847730 0.940072 BFGS: 50 16:21:04 -552.986558 0.931438 BFGS: 51 16:21:04 -553.124465 0.923191 BFGS: 52 16:21:05 -553.261439 0.914928 BFGS: 53 16:21:05 -553.397467 0.906647 BFGS: 54 16:21:05 -553.532533 0.898350 BFGS: 55 16:21:06 -553.666626 0.890037 BFGS: 56 16:21:06 -553.799732 0.881706 BFGS: 57 16:21:06 -553.931837 0.873358 BFGS: 58 16:21:07 -554.062930 0.864992 BFGS: 59 16:21:07 -554.192998 0.856609 BFGS: 60 16:21:07 -554.322027 0.848209 BFGS: 61 16:21:08 -554.450007 0.839791 BFGS: 62 16:21:08 -554.576924 0.831356 BFGS: 63 16:21:08 -554.702766 0.822903 BFGS: 64 16:21:09 -554.827522 0.814432 BFGS: 65 16:21:09 -554.951179 0.805943 BFGS: 66 16:21:09 -555.073727 0.797437 BFGS: 67 16:21:10 -555.195154 0.788913 BFGS: 68 16:21:10 -555.315448 0.780370 BFGS: 69 16:21:10 -555.434598 0.771810 BFGS: 70 16:21:11 -555.552594 0.763232 BFGS: 71 16:21:11 -555.669424 0.754636 BFGS: 72 16:21:11 -555.785078 0.746022 BFGS: 73 16:21:12 -555.899545 0.737391 BFGS: 74 16:21:12 -556.012815 0.728741 BFGS: 75 16:21:12 -556.124877 0.720074 BFGS: 76 16:21:13 -556.235722 0.711388 BFGS: 77 16:21:13 -556.345340 0.702685 BFGS: 78 16:21:13 -556.453720 0.693965 BFGS: 79 16:21:14 -556.560852 0.685226 BFGS: 80 16:21:14 -556.666718 0.676471 BFGS: 81 16:21:14 -556.771311 0.667699 BFGS: 82 16:21:15 -556.874620 0.658910 BFGS: 83 16:21:15 -556.976638 0.650105 BFGS: 84 16:21:15 -557.077355 0.641282 BFGS: 85 16:21:16 -557.176763 0.632444 BFGS: 86 16:21:16 -557.274855 0.623589 BFGS: 87 16:21:16 -557.371621 0.614717 BFGS: 88 16:21:17 -557.467054 0.605829 BFGS: 89 16:21:17 -557.561146 0.596925 BFGS: 90 16:21:17 -557.653889 0.588005 BFGS: 91 16:21:18 -557.745276 0.579069 BFGS: 92 16:21:18 -557.835300 0.570116 BFGS: 93 16:21:18 -557.923953 0.561149 BFGS: 94 16:21:19 -558.011227 0.552165 BFGS: 95 16:21:19 -558.097117 0.543166 BFGS: 96 16:21:20 -558.181614 0.534151 BFGS: 97 16:21:20 -558.264713 0.525121 BFGS: 98 16:21:20 -558.346406 0.516075 BFGS: 99 16:21:21 -558.426688 0.507014 BFGS: 100 16:21:21 -558.505552 0.497938 BFGS: 101 16:21:21 -558.582991 0.488847 BFGS: 102 16:21:22 -558.658999 0.479742 BFGS: 103 16:21:22 -558.733571 0.470621 BFGS: 104 16:21:22 -558.806700 0.461486 BFGS: 105 16:21:23 -558.878381 0.452336 BFGS: 106 16:21:23 -558.948608 0.443171 BFGS: 107 16:21:24 -559.017376 0.433992 BFGS: 108 16:21:24 -559.084678 0.424799 BFGS: 109 16:21:24 -559.150510 0.415591 BFGS: 110 16:21:25 -559.214866 0.406369 BFGS: 111 16:21:25 -559.277741 0.397133 BFGS: 112 16:21:25 -559.339130 0.387883 BFGS: 113 16:21:26 -559.399027 0.378619 BFGS: 114 16:21:26 -559.457429 0.369341 BFGS: 115 16:21:26 -559.514329 0.360049 BFGS: 116 16:21:27 -559.569723 0.350743 BFGS: 117 16:21:27 -559.623607 0.341423 BFGS: 118 16:21:27 -559.675975 0.332090 BFGS: 119 16:21:28 -559.726823 0.322743 BFGS: 120 16:21:28 -559.776146 0.313382 BFGS: 121 16:21:28 -559.823940 0.304008 BFGS: 122 16:21:29 -559.870200 0.294620 BFGS: 123 16:21:29 -559.914922 0.285219 BFGS: 124 16:21:29 -559.958101 0.275804 BFGS: 125 16:21:30 -559.999733 0.266376 BFGS: 126 16:21:30 -560.039813 0.256935 BFGS: 127 16:21:31 -560.078337 0.247480 BFGS: 128 16:21:31 -560.115301 0.238012 BFGS: 129 16:21:31 -560.150700 0.228530 BFGS: 130 16:21:32 -560.184529 0.219036 BFGS: 131 16:21:32 -560.216785 0.209528 BFGS: 132 16:21:32 -560.247464 0.200008 BFGS: 133 16:21:33 -560.276560 0.190475 BFGS: 134 16:21:33 -560.304069 0.180929 BFGS: 135 16:21:33 -560.329987 0.171371 BFGS: 136 16:21:34 -560.354310 0.161801 BFGS: 137 16:21:34 -560.377034 0.152218 BFGS: 138 16:21:34 -560.398154 0.142625 BFGS: 139 16:21:35 -560.417666 0.133021 BFGS: 140 16:21:35 -560.435566 0.123406 BFGS: 141 16:21:36 -560.451851 0.113783 BFGS: 142 16:21:36 -560.466517 0.104152 BFGS: 143 16:21:36 -560.479562 0.094514 BFGS: 144 16:21:37 -560.490983 0.084874 BFGS: 145 16:21:37 -560.500782 0.075234 BFGS: 146 16:21:38 -560.508959 0.065600 BFGS: 147 16:21:38 -560.515522 0.055981 BFGS: 148 16:21:38 -560.520488 0.059979 BFGS: 149 16:21:39 -560.523899 0.068974 BFGS: 150 16:21:39 -560.525870 0.077777 BFGS: 151 16:21:40 -560.526716 0.081959 BFGS: 152 16:21:40 -560.528054 0.084880 BFGS: 153 16:21:40 -560.531206 0.085976 BFGS: 154 16:21:41 -560.535282 0.080039 BFGS: 155 16:21:41 -560.537985 0.070570 BFGS: 156 16:21:41 -560.539461 0.060778 BFGS: 157 16:21:42 -560.539903 0.056537 BFGS: 158 16:21:42 -560.540302 0.054514 BFGS: 159 16:21:43 -560.541306 0.052238 BFGS: 160 16:21:43 -560.542940 0.051753 BFGS: 161 16:21:43 -560.545117 0.054771 BFGS: 162 16:21:44 -560.546793 0.060019 BFGS: 163 16:21:44 -560.547897 0.064437 BFGS: 164 16:21:45 -560.548850 0.066590 BFGS: 165 16:21:45 -560.550426 0.066965 BFGS: 166 16:21:45 -560.552654 0.063678 BFGS: 167 16:21:46 -560.554762 0.057966 BFGS: 168 16:21:46 -560.556634 0.051771 BFGS: 169 16:21:46 -560.558390 0.045527 BFGS: 170 16:21:47 -560.560097 0.039509 BFGS: 171 16:21:47 -560.561843 0.033940 BFGS: 172 16:21:48 -560.563730 0.031168 BFGS: 173 16:21:48 -560.565871 0.037806 BFGS: 174 16:21:48 -560.568126 0.047773 BFGS: 175 16:21:49 -560.570816 0.042740 BFGS: 176 16:21:49 -560.573740 0.033683 BFGS: 177 16:21:49 -560.576246 0.031290 BFGS: 178 16:21:50 -560.578086 0.031576 BFGS: 179 16:21:50 -560.579511 0.030823 BFGS: 180 16:21:50 -560.580724 0.028028 BFGS: 181 16:21:51 -560.581934 0.024051 BFGS: 182 16:21:51 -560.583064 0.023510 BFGS: 183 16:21:51 -560.584138 0.028158 BFGS: 184 16:21:52 -560.584800 0.024325 BFGS: 185 16:21:52 -560.585276 0.015617 BFGS: 186 16:21:52 -560.585641 0.012778 BFGS: 187 16:21:53 -560.585902 0.013911 BFGS: 188 16:21:53 -560.586061 0.011387 BFGS: 189 16:21:53 -560.586179 0.006894 BFGS: 190 16:21:54 -560.586285 0.009302 BFGS: 191 16:21:54 -560.586366 0.009159 BFGS: 192 16:21:54 -560.586416 0.006073 BFGS: 193 16:21:55 -560.586450 0.005075 BFGS: 194 16:21:55 -560.586482 0.004432 BFGS: 195 16:21:55 -560.586511 0.004527 BFGS: 196 16:21:56 -560.586532 0.004579 BFGS: 197 16:21:56 -560.586547 0.004244 BFGS: 198 16:21:56 -560.586559 0.004249 BFGS: 199 16:21:57 -560.586569 0.004045 BFGS: 200 16:21:57 -560.586577 0.003757 BFGS: 201 16:21:57 -560.586584 0.003605 BFGS: 202 16:21:58 -560.586591 0.003702 BFGS: 203 16:21:58 -560.586597 0.003680 BFGS: 204 16:21:58 -560.586603 0.003589 BFGS: 205 16:21:59 -560.586607 0.003727 BFGS: 206 16:21:59 -560.586612 0.003790 BFGS: 207 16:21:59 -560.586616 0.003730 BFGS: 208 16:22:00 -560.586621 0.003558 BFGS: 209 16:22:00 -560.586625 0.003340 BFGS: 210 16:22:01 -560.586629 0.003301 BFGS: 211 16:22:01 -560.586634 0.003297 BFGS: 212 16:22:01 -560.586639 0.003217 BFGS: 213 16:22:02 -560.586644 0.003080 BFGS: 214 16:22:02 -560.586649 0.002946 BFGS: 215 16:22:02 -560.586655 0.002925 BFGS: 216 16:22:03 -560.586662 0.002813 BFGS: 217 16:22:03 -560.586669 0.002607 BFGS: 218 16:22:03 -560.586679 0.002530 BFGS: 219 16:22:04 -560.586692 0.002904 BFGS: 220 16:22:04 -560.586706 0.002407 BFGS: 221 16:22:04 -560.586716 0.002044 BFGS: 222 16:22:05 -560.586723 0.002043 BFGS: 223 16:22:05 -560.586728 0.001695 BFGS: 224 16:22:05 -560.586734 0.002311 BFGS: 225 16:22:06 -560.586742 0.002649 BFGS: 226 16:22:06 -560.586749 0.002413 BFGS: 227 16:22:06 -560.586755 0.002199 BFGS: 228 16:22:07 -560.586761 0.001923 BFGS: 229 16:22:07 -560.586766 0.002208 BFGS: 230 16:22:07 -560.586771 0.002370 BFGS: 231 16:22:08 -560.586775 0.001924 BFGS: 232 16:22:08 -560.586779 0.001122 BFGS: 233 16:22:09 -560.586781 0.001058 BFGS: 234 16:22:09 -560.586784 0.001133 BFGS: 235 16:22:09 -560.586786 0.001157 BFGS: 236 16:22:10 -560.586788 0.000963 BFGS: 237 16:22:10 -560.586789 0.000860 BFGS: 238 16:22:11 -560.586791 0.000730 BFGS: 239 16:22:11 -560.586791 0.000588 BFGS: 240 16:22:12 -560.586792 0.000459 BFGS: 241 16:22:13 -560.586792 0.000459 BFGS: 242 16:22:13 -560.586793 0.000435 BFGS: 243 16:22:14 -560.586793 0.000338 BFGS: 244 16:22:14 -560.586793 0.000259 BFGS: 245 16:22:14 -560.586793 0.000242 BFGS: 246 16:22:15 -560.586793 0.000212 BFGS: 247 16:22:15 -560.586793 0.000170 BFGS: 248 16:22:16 -560.586793 0.000119 BFGS: 249 16:22:16 -560.586794 0.000119 BFGS: 250 16:22:16 -560.586794 0.000101 BFGS: 251 16:22:17 -560.586794 0.000074 BFGS: 252 16:22:17 -560.586794 0.000069 BFGS: 253 16:22:17 -560.586794 0.000057 BFGS: 254 16:22:18 -560.586794 0.000067 BFGS: 255 16:22:18 -560.586794 0.000051 BFGS: 256 16:22:19 -560.586794 0.000035 BFGS: 257 16:22:19 -560.586794 0.000033 BFGS: 258 16:22:20 -560.586794 0.000030 BFGS: 259 16:22:20 -560.586794 0.000026 BFGS: 260 16:22:21 -560.586794 0.000023 BFGS: 261 16:22:21 -560.586794 0.000023 BFGS: 262 16:22:21 -560.586794 0.000020 BFGS: 263 16:22:22 -560.586794 0.000019 BFGS: 264 16:22:22 -560.586794 0.000018 BFGS: 265 16:22:23 -560.586794 0.000018 BFGS: 266 16:22:23 -560.586794 0.000018 BFGS: 267 16:22:23 -560.586794 0.000018 BFGS: 268 16:22:24 -560.586794 0.000018 BFGS: 269 16:22:24 -560.586794 0.000018 BFGS: 270 16:22:24 -560.586794 0.000018 BFGS: 271 16:22:25 -560.586794 0.000018 BFGS: 272 16:22:25 -560.586794 0.000017 BFGS: 273 16:22:26 -560.586794 0.000017 BFGS: 274 16:22:26 -560.586794 0.000017 BFGS: 275 16:22:26 -560.586794 0.000017 BFGS: 276 16:22:27 -560.586794 0.000017 BFGS: 277 16:22:27 -560.586794 0.000017 BFGS: 278 16:22:28 -560.586794 0.000016 BFGS: 279 16:22:28 -560.586794 0.000016 BFGS: 280 16:22:28 -560.586794 0.000014 BFGS: 281 16:22:29 -560.586794 0.000015 BFGS: 282 16:22:29 -560.586794 0.000018 BFGS: 283 16:22:30 -560.586794 0.000021 BFGS: 284 16:22:30 -560.586794 0.000019 BFGS: 285 16:22:31 -560.586794 0.000018 BFGS: 286 16:22:31 -560.586794 0.000018 BFGS: 287 16:22:32 -560.586794 0.000015 BFGS: 288 16:22:32 -560.586794 0.000013 BFGS: 289 16:22:32 -560.586794 0.000007 BFGS: 290 16:22:32 -560.586794 0.000005 BFGS: 291 16:22:33 -560.586794 0.000004 BFGS: 292 16:22:33 -560.586794 0.000003 BFGS: 293 16:22:34 -560.586794 0.000003 BFGS: 294 16:22:34 -560.586794 0.000003 BFGS: 295 16:22:34 -560.586794 0.000003 BFGS: 296 16:22:35 -560.586794 0.000002 BFGS: 297 16:22:35 -560.586794 0.000001 BFGS: 298 16:22:35 -560.586794 0.000001 BFGS: 299 16:22:36 -560.586794 0.000001 BFGS: 300 16:22:36 -560.586794 0.000001 BFGS: 301 16:22:36 -560.586794 0.000000 BFGS: 302 16:22:37 -560.586794 0.000000 BFGS: 303 16:22:37 -560.586794 0.000000 BFGS: 304 16:22:38 -560.586794 0.000000 BFGS: 305 16:22:38 -560.586794 0.000000 BFGS: 306 16:22:39 -560.586794 0.000000 BFGS: 307 16:22:39 -560.586794 0.000000 BFGS: 308 16:22:39 -560.586794 0.000000 BFGS: 309 16:22:40 -560.586794 0.000000 BFGS: 310 16:22:40 -560.586794 0.000000 BFGS: 311 16:22:40 -560.586794 0.000000 BFGS: 312 16:22:41 -560.586794 0.000000 BFGS: 313 16:22:41 -560.586794 0.000000 BFGS: 314 16:22:42 -560.586794 0.000000 BFGS: 315 16:22:42 -560.586794 0.000000 BFGS: 316 16:22:42 -560.586794 0.000000 BFGS: 317 16:22:43 -560.586794 0.000000 BFGS: 318 16:22:43 -560.586794 0.000000 BFGS: 319 16:22:44 -560.586794 0.000000 BFGS: 320 16:22:44 -560.586794 0.000000 BFGS: 321 16:22:44 -560.586794 0.000000 BFGS: 322 16:22:45 -560.586794 0.000000 BFGS: 323 16:22:45 -560.586794 0.000000 BFGS: 324 16:22:46 -560.586794 0.000000 BFGS: 325 16:22:46 -560.586794 0.000000 BFGS: 326 16:22:46 -560.586794 0.000000 BFGS: 327 16:22:47 -560.586794 0.000000 BFGS: 328 16:22:47 -560.586794 0.000000 BFGS: 329 16:22:48 -560.586794 0.000000 BFGS: 330 16:22:48 -560.586794 0.000000 BFGS: 331 16:22:48 -560.586794 0.000000 BFGS: 332 16:22:49 -560.586794 0.000000 BFGS: 333 16:22:49 -560.586794 0.000000 BFGS: 334 16:22:49 -560.586794 0.000000 BFGS: 335 16:22:50 -560.586794 0.000000 BFGS: 336 16:22:50 -560.586794 0.000000 BFGS: 337 16:22:50 -560.586794 0.000000 BFGS: 338 16:22:51 -560.586794 0.000000 BFGS: 339 16:22:51 -560.586794 0.000000 BFGS: 340 16:22:51 -560.586794 0.000000 BFGS: 341 16:22:52 -560.586794 0.000000 BFGS: 342 16:22:52 -560.586794 0.000000 BFGS: 343 16:22:52 -560.586794 0.000000 BFGS: 344 16:22:53 -560.586794 0.000000 BFGS: 345 16:22:53 -560.586794 0.000000 BFGS: 346 16:22:53 -560.586794 0.000000 BFGS: 347 16:22:54 -560.586794 0.000000 BFGS: 348 16:22:54 -560.586794 0.000000 BFGS: 349 16:22:54 -560.586794 0.000000 BFGS: 350 16:22:55 -560.586794 0.000000 BFGS: 351 16:22:55 -560.586794 0.000000 BFGS: 352 16:22:56 -560.586794 0.000000 BFGS: 353 16:22:56 -560.586794 0.000000 BFGS: 354 16:22:56 -560.586794 0.000000 BFGS: 355 16:22:57 -560.586794 0.000000 Minimization converged after 355 steps. Maximum force component: 7.835183455110431e-09 eV/Angstrom Maximum stress component: 4.092701906604251e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0.49859327 0.25 ] [0.5 0.99859327 0.25 ] [1. 0.50140673 0.75 ] [0.5 0.00140673 0.75 ] [0.31351941 0.96272865 0.60271537] [0.68648059 0.96272865 0.89728463] [0.81351941 0.46272865 0.60271537] [0.18648059 0.46272865 0.89728463] [0.68648059 0.03727135 0.39728463] [0.31351941 0.03727135 0.10271537] [0.18648059 0.53727135 0.39728463] [0.81351941 0.53727135 0.10271537] [0.14723986 0.06708822 0.79764278] [0.85276014 0.06708822 0.70235722] [0.64723986 0.56708822 0.79764278] [0.35276014 0.56708822 0.70235722] [0.85276014 0.93291178 0.20235722] [0.14723986 0.93291178 0.29764278] [0.35276014 0.43291178 0.20235722] [0.64723986 0.43291178 0.29764278] [0.1487573 0.93536294 0.67184563] [0.8512427 0.93536294 0.82815437] [0.6487573 0.43536294 0.67184563] [0.3512427 0.43536294 0.82815437] [0.8512427 0.06463706 0.32815437] [0.1487573 0.06463706 0.17184563] [0.3512427 0.56463706 0.32815437] [0.6487573 0.56463706 0.17184563] [0.09198387 0.95841053 0.49416177] [0.90801613 0.95841053 0.00583823] [0.59198387 0.45841053 0.49416177] [0.40801613 0.45841053 0.00583823] [0.90801613 0.04158947 0.50583823] [0.09198387 0.04158947 0.99416177] [0.40801613 0.54158947 0.50583823] [0.59198387 0.54158947 0.99416177] [0.60815195 0.32002805 0.80033598] [0.39184805 0.32002805 0.69966402] [0.10815195 0.82002805 0.80033598] [0.89184805 0.82002805 0.69966402] [0.39184805 0.67997195 0.19966402] [0.60815195 0.67997195 0.30033598] [0.89184805 0.17997195 0.19966402] [0.10815195 0.17997195 0.30033598] [0.5402948 0.24970875 0.68216242] [0.4597052 0.24970875 0.81783758] [0.0402948 0.74970875 0.68216242] [0.9597052 0.74970875 0.81783758] [0.4597052 0.75029125 0.31783758] [0.5402948 0.75029125 0.18216242] [0.9597052 0.25029125 0.31783758] [0.0402948 0.25029125 0.18216242] [0.77248666 0.13315349 0.64318626] [0.22751334 0.13315349 0.85681374] [0.27248666 0.63315349 0.64318626] [0.72751334 0.63315349 0.85681374] [0.22751334 0.86684651 0.35681374] [0.77248666 0.86684651 0.14318626] [0.72751334 0.36684651 0.35681374] [0.27248666 0.36684651 0.14318626] [0.25836913 0.77375295 0.75131413] [0.74163087 0.77375295 0.74868587] [0.75836913 0.27375295 0.75131413] [0.24163087 0.27375295 0.74868587] [0.74163087 0.22624705 0.24868587] [0.25836913 0.22624705 0.25131413] [0.24163087 0.72624705 0.24868587] [0.75836913 0.72624705 0.25131413] [0.67590255 0.22924958 0.87677877] [0.32409745 0.22924958 0.62322123] [0.17590255 0.72924958 0.87677877] [0.82409745 0.72924958 0.62322123] [0.32409745 0.77075042 0.12322123] [0.67590255 0.77075042 0.37677877] [0.82409745 0.27075042 0.12322123] [0.17590255 0.27075042 0.37677877] [0.69163611 0.09218263 0.76777959] [0.30836389 0.09218263 0.73222041] [0.19163611 0.59218263 0.76777959] [0.80836389 0.59218263 0.73222041] [0.30836389 0.90781737 0.23222041] [0.69163611 0.90781737 0.26777959] [0.80836389 0.40781737 0.23222041] [0.19163611 0.40781737 0.26777959] [0.55275808 0.1007464 0.60200697] [0.44724192 0.1007464 0.89799303] [0.05275808 0.6007464 0.60200697] [0.94724192 0.6007464 0.89799303] [0.44724192 0.8992536 0.39799303] [0.55275808 0.8992536 0.10200697] [0.94724192 0.3992536 0.39799303] [0.05275808 0.3992536 0.10200697] [0.23493851 0.88379226 0.59502552] [0.76506149 0.88379226 0.90497448] [0.73493851 0.38379226 0.59502552] [0.26506149 0.38379226 0.90497448] [0.76506149 0.11620774 0.40497448] [0.23493851 0.11620774 0.09502552] [0.26506149 0.61620774 0.40497448] [0.73493851 0.61620774 0.09502552] [0.53664033 0.73924169 0.81156094] [0.46335967 0.73924169 0.68843906] [0.03664033 0.23924169 0.81156094] [0.96335967 0.23924169 0.68843906] [0.46335967 0.26075831 0.18843906] [0.53664033 0.26075831 0.31156094] [0.96335967 0.76075831 0.18843906] [0.03664033 0.76075831 0.31156094] [0.47567907 0.65162703 0.49526553] [0.52432093 0.65162703 0.00473447] [0.97567907 0.15162703 0.49526553] [0.02432093 0.15162703 0.00473447] [0.52432093 0.34837297 0.50473447] [0.47567907 0.34837297 0.99526553] [0.02432093 0.84837297 0.50473447] [0.97567907 0.84837297 0.99526553] [0.60481955 0.67360575 0.67707372] [0.39518045 0.67360575 0.82292628] [0.10481955 0.17360575 0.67707372] [0.89518045 0.17360575 0.82292628] [0.39518045 0.32639425 0.32292628] [0.60481955 0.32639425 0.17707372] [0.89518045 0.82639425 0.32292628] [0.10481955 0.82639425 0.17707372] [0.56666795 0.60933069 0.49045119] [0.43333205 0.60933069 0.00954881] [0.06666795 0.10933069 0.49045119] [0.93333205 0.10933069 0.00954881] [0.43333205 0.39066931 0.50954881] [0.56666795 0.39066931 0.99045119] [0.93333205 0.89066931 0.50954881] [0.06666795 0.89066931 0.99045119] [0.4512177 0.88979655 0.64013689] [0.5487823 0.88979655 0.85986311] [0.9512177 0.38979655 0.64013689] [0.0487823 0.38979655 0.85986311] [0.5487823 0.11020345 0.35986311] [0.4512177 0.11020345 0.14013689] [0.0487823 0.61020345 0.35986311] [0.9512177 0.61020345 0.14013689] [0.66666162 0.78268301 0.61964507] [0.33333838 0.78268301 0.88035493] [0.16666162 0.28268301 0.61964507] [0.83333838 0.28268301 0.88035493] [0.33333838 0.21731699 0.38035493] [0.66666162 0.21731699 0.11964507] [0.83333838 0.71731699 0.38035493] [0.16666162 0.71731699 0.11964507] [0.62984847 0.9044562 0.73363168] [0.37015153 0.9044562 0.76636832] [0.12984847 0.4044562 0.73363168] [0.87015153 0.4044562 0.76636832] [0.37015153 0.0955438 0.26636832] [0.62984847 0.0955438 0.23363168] [0.87015153 0.5955438 0.26636832] [0.12984847 0.5955438 0.23363168] [0.63627547 0.03765152 0.60670134] [0.36372453 0.03765152 0.89329866] [0.13627547 0.53765152 0.60670134] [0.86372453 0.53765152 0.89329866] [0.36372453 0.96234848 0.39329866] [0.63627547 0.96234848 0.10670134] [0.86372453 0.46234848 0.39329866] [0.13627547 0.46234848 0.10670134]] cellpar = Cell([[24.28298547807465, -4.222536079295351e-20, -0.031112639780021368], [-2.597004258889435e-20, 14.67257635644754, 3.3548344099439462e-18], [0.699803231979322, 2.182638458381346e-18, 9.396049471385291]]) forces = [[ 4.77208594e-30 -2.40666103e-09 -5.51433734e-28] [ 4.22521857e-30 -2.40666103e-09 -5.50738076e-28] [-4.78933742e-30 2.40666103e-09 5.51202104e-28] [-4.19071561e-30 2.40666103e-09 5.51201337e-28] [-7.59786238e-10 4.21379766e-09 -5.27757015e-10] [ 7.59786238e-10 4.21379766e-09 5.27757015e-10] [-7.59786238e-10 4.21379766e-09 -5.27757015e-10] [ 7.59786238e-10 4.21379766e-09 5.27757015e-10] [ 7.59786238e-10 -4.21379766e-09 5.27757015e-10] [-7.59786238e-10 -4.21379766e-09 -5.27757015e-10] [ 7.59786238e-10 -4.21379766e-09 5.27757015e-10] [-7.59786238e-10 -4.21379766e-09 -5.27757015e-10] [-4.08839633e-10 -2.13772651e-09 -5.92762537e-10] [ 4.08839633e-10 -2.13772651e-09 5.92762537e-10] [-4.08839633e-10 -2.13772651e-09 -5.92762537e-10] [ 4.08839633e-10 -2.13772651e-09 5.92762537e-10] [ 4.08839633e-10 2.13772651e-09 5.92762537e-10] [-4.08839633e-10 2.13772651e-09 -5.92762537e-10] [ 4.08839633e-10 2.13772651e-09 5.92762537e-10] [-4.08839633e-10 2.13772651e-09 -5.92762537e-10] [ 2.00329615e-09 -3.39007432e-09 -2.50162502e-09] [-2.00329615e-09 -3.39007432e-09 2.50162502e-09] [ 2.00329615e-09 -3.39007432e-09 -2.50162502e-09] [-2.00329615e-09 -3.39007432e-09 2.50162502e-09] [-2.00329615e-09 3.39007432e-09 2.50162502e-09] [ 2.00329615e-09 3.39007432e-09 -2.50162502e-09] [-2.00329615e-09 3.39007432e-09 2.50162502e-09] [ 2.00329615e-09 3.39007432e-09 -2.50162502e-09] [-2.83584991e-09 -2.96718818e-09 -1.43598561e-09] [ 2.83584991e-09 -2.96718818e-09 1.43598561e-09] [-2.83584991e-09 -2.96718818e-09 -1.43598561e-09] [ 2.83584991e-09 -2.96718818e-09 1.43598561e-09] [ 2.83584991e-09 2.96718818e-09 1.43598561e-09] [-2.83584991e-09 2.96718818e-09 -1.43598561e-09] [ 2.83584991e-09 2.96718818e-09 1.43598561e-09] [-2.83584991e-09 2.96718818e-09 -1.43598561e-09] [ 6.20929714e-09 -3.67271796e-09 -6.47837855e-10] [-6.20929714e-09 -3.67271796e-09 6.47837855e-10] [ 6.20929714e-09 -3.67271796e-09 -6.47837855e-10] [-6.20929714e-09 -3.67271796e-09 6.47837855e-10] [-6.20929714e-09 3.67271796e-09 6.47837855e-10] [ 6.20929714e-09 3.67271796e-09 -6.47837855e-10] [-6.20929714e-09 3.67271796e-09 6.47837855e-10] [ 6.20929714e-09 3.67271796e-09 -6.47837855e-10] [ 3.57342450e-09 -3.98022999e-09 4.28133899e-09] [-3.57342450e-09 -3.98022999e-09 -4.28133899e-09] [ 3.57342450e-09 -3.98022999e-09 4.28133899e-09] [-3.57342450e-09 -3.98022999e-09 -4.28133899e-09] [-3.57342450e-09 3.98022999e-09 -4.28133899e-09] [ 3.57342450e-09 3.98022999e-09 4.28133899e-09] [-3.57342450e-09 3.98022999e-09 -4.28133899e-09] [ 3.57342450e-09 3.98022999e-09 4.28133899e-09] [ 3.40771173e-09 2.42359369e-09 -3.19373398e-09] [-3.40771173e-09 2.42359369e-09 3.19373398e-09] [ 3.40771173e-09 2.42359369e-09 -3.19373398e-09] [-3.40771173e-09 2.42359369e-09 3.19373398e-09] [-3.40771173e-09 -2.42359369e-09 3.19373398e-09] [ 3.40771173e-09 -2.42359369e-09 -3.19373398e-09] [-3.40771173e-09 -2.42359369e-09 3.19373398e-09] [ 3.40771173e-09 -2.42359369e-09 -3.19373398e-09] [ 6.21087645e-09 1.34983592e-09 7.83518346e-09] [-6.21087645e-09 1.34983592e-09 -7.83518346e-09] [ 6.21087645e-09 1.34983592e-09 7.83518346e-09] [-6.21087645e-09 1.34983592e-09 -7.83518346e-09] [-6.21087645e-09 -1.34983592e-09 -7.83518346e-09] [ 6.21087645e-09 -1.34983592e-09 7.83518346e-09] [-6.21087645e-09 -1.34983592e-09 -7.83518346e-09] [ 6.21087645e-09 -1.34983592e-09 7.83518346e-09] [ 4.06702836e-09 -1.33250351e-09 3.27837580e-09] [-4.06702836e-09 -1.33250351e-09 -3.27837580e-09] [ 4.06702836e-09 -1.33250351e-09 3.27837580e-09] [-4.06702836e-09 -1.33250351e-09 -3.27837580e-09] [-4.06702836e-09 1.33250351e-09 -3.27837580e-09] [ 4.06702836e-09 1.33250351e-09 3.27837580e-09] [-4.06702836e-09 1.33250351e-09 -3.27837580e-09] [ 4.06702836e-09 1.33250351e-09 3.27837580e-09] [ 2.51217319e-09 4.92759219e-10 -4.07830613e-09] [-2.51217319e-09 4.92759219e-10 4.07830613e-09] [ 2.51217319e-09 4.92759219e-10 -4.07830613e-09] [-2.51217319e-09 4.92759219e-10 4.07830613e-09] [-2.51217319e-09 -4.92759219e-10 4.07830613e-09] [ 2.51217319e-09 -4.92759219e-10 -4.07830613e-09] [-2.51217319e-09 -4.92759219e-10 4.07830613e-09] [ 2.51217319e-09 -4.92759219e-10 -4.07830613e-09] [-1.08748555e-09 -2.69164474e-10 -8.14372750e-10] [ 1.08748555e-09 -2.69164474e-10 8.14372750e-10] [-1.08748555e-09 -2.69164474e-10 -8.14372750e-10] [ 1.08748555e-09 -2.69164474e-10 8.14372750e-10] [ 1.08748555e-09 2.69164474e-10 8.14372750e-10] [-1.08748555e-09 2.69164474e-10 -8.14372750e-10] [ 1.08748555e-09 2.69164474e-10 8.14372750e-10] [-1.08748555e-09 2.69164474e-10 -8.14372750e-10] [ 4.62033952e-09 -3.63168757e-09 3.74318501e-09] [-4.62033952e-09 -3.63168757e-09 -3.74318501e-09] [ 4.62033952e-09 -3.63168757e-09 3.74318501e-09] [-4.62033952e-09 -3.63168757e-09 -3.74318501e-09] [-4.62033952e-09 3.63168757e-09 -3.74318501e-09] [ 4.62033952e-09 3.63168757e-09 3.74318501e-09] [-4.62033952e-09 3.63168757e-09 -3.74318501e-09] [ 4.62033952e-09 3.63168757e-09 3.74318501e-09] [-7.67636119e-10 -3.38296412e-09 1.08878199e-09] [ 7.67636119e-10 -3.38296412e-09 -1.08878199e-09] [-7.67636119e-10 -3.38296412e-09 1.08878199e-09] [ 7.67636119e-10 -3.38296412e-09 -1.08878199e-09] [ 7.67636119e-10 3.38296412e-09 -1.08878199e-09] [-7.67636119e-10 3.38296412e-09 1.08878199e-09] [ 7.67636119e-10 3.38296412e-09 -1.08878199e-09] [-7.67636119e-10 3.38296412e-09 1.08878199e-09] [ 3.57114853e-10 4.53160613e-09 -7.51932339e-09] [-3.57114853e-10 4.53160613e-09 7.51932339e-09] [ 3.57114853e-10 4.53160613e-09 -7.51932339e-09] [-3.57114853e-10 4.53160613e-09 7.51932339e-09] [-3.57114853e-10 -4.53160613e-09 7.51932339e-09] [ 3.57114853e-10 -4.53160613e-09 -7.51932339e-09] [-3.57114853e-10 -4.53160613e-09 7.51932339e-09] [ 3.57114853e-10 -4.53160613e-09 -7.51932339e-09] [-3.52871912e-09 -4.47902232e-09 -3.84871226e-09] [ 3.52871912e-09 -4.47902232e-09 3.84871226e-09] [-3.52871912e-09 -4.47902232e-09 -3.84871226e-09] [ 3.52871912e-09 -4.47902232e-09 3.84871226e-09] [ 3.52871912e-09 4.47902232e-09 3.84871226e-09] [-3.52871912e-09 4.47902232e-09 -3.84871226e-09] [ 3.52871912e-09 4.47902232e-09 3.84871226e-09] [-3.52871912e-09 4.47902232e-09 -3.84871226e-09] [-7.78944942e-10 -1.36582217e-09 -7.63608737e-09] [ 7.78944942e-10 -1.36582217e-09 7.63608737e-09] [-7.78944942e-10 -1.36582217e-09 -7.63608737e-09] [ 7.78944942e-10 -1.36582217e-09 7.63608737e-09] [ 7.78944942e-10 1.36582217e-09 7.63608737e-09] [-7.78944942e-10 1.36582217e-09 -7.63608737e-09] [ 7.78944942e-10 1.36582217e-09 7.63608737e-09] [-7.78944942e-10 1.36582217e-09 -7.63608737e-09] [ 3.25570300e-09 -4.74212302e-10 -8.66232662e-10] [-3.25570300e-09 -4.74212302e-10 8.66232662e-10] [ 3.25570300e-09 -4.74212302e-10 -8.66232662e-10] [-3.25570300e-09 -4.74212302e-10 8.66232662e-10] [-3.25570300e-09 4.74212302e-10 8.66232662e-10] [ 3.25570300e-09 4.74212302e-10 -8.66232662e-10] [-3.25570300e-09 4.74212302e-10 8.66232662e-10] [ 3.25570300e-09 4.74212302e-10 -8.66232662e-10] [-7.68354855e-09 2.37916159e-09 1.10893871e-09] [ 7.68354855e-09 2.37916159e-09 -1.10893871e-09] [-7.68354855e-09 2.37916159e-09 1.10893871e-09] [ 7.68354855e-09 2.37916159e-09 -1.10893871e-09] [ 7.68354855e-09 -2.37916159e-09 -1.10893871e-09] [-7.68354855e-09 -2.37916159e-09 1.10893871e-09] [ 7.68354855e-09 -2.37916159e-09 -1.10893871e-09] [-7.68354855e-09 -2.37916159e-09 1.10893871e-09] [-4.00983658e-09 3.15450572e-09 3.00888770e-09] [ 4.00983658e-09 3.15450572e-09 -3.00888770e-09] [-4.00983658e-09 3.15450572e-09 3.00888770e-09] [ 4.00983658e-09 3.15450572e-09 -3.00888770e-09] [ 4.00983658e-09 -3.15450572e-09 -3.00888770e-09] [-4.00983658e-09 -3.15450572e-09 3.00888770e-09] [ 4.00983658e-09 -3.15450572e-09 -3.00888770e-09] [-4.00983658e-09 -3.15450572e-09 3.00888770e-09] [-1.40867449e-09 -2.38719288e-10 -1.02893438e-09] [ 1.40867449e-09 -2.38719288e-10 1.02893438e-09] [-1.40867449e-09 -2.38719288e-10 -1.02893438e-09] [ 1.40867449e-09 -2.38719288e-10 1.02893438e-09] [ 1.40867449e-09 2.38719288e-10 1.02893438e-09] [-1.40867449e-09 2.38719288e-10 -1.02893438e-09] [ 1.40867449e-09 2.38719288e-10 1.02893438e-09] [-1.40867449e-09 2.38719288e-10 -1.02893438e-09]] stress = [-2.64208836e-11 -4.09270191e-11 -1.00243663e-11 -4.86103877e-32 -2.68646466e-11 -2.05329791e-32] energy per atom = -3.418212156073453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0