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 15:18:14 -544.564054 1.390260 BFGS: 1 15:18:14 -544.910628 1.380170 BFGS: 2 15:18:14 -545.421589 1.362122 BFGS: 3 15:18:15 -545.709756 1.351216 BFGS: 4 15:18:15 -545.910926 1.339527 BFGS: 5 15:18:16 -546.082665 1.328082 BFGS: 6 15:18:16 -546.245771 1.317110 BFGS: 7 15:18:16 -546.406814 1.306595 BFGS: 8 15:18:16 -546.567635 1.296466 BFGS: 9 15:18:16 -546.728619 1.286649 BFGS: 10 15:18:16 -546.889742 1.277082 BFGS: 11 15:18:17 -547.050893 1.267716 BFGS: 12 15:18:17 -547.211969 1.258512 BFGS: 13 15:18:17 -547.372892 1.249437 BFGS: 14 15:18:17 -547.533607 1.240469 BFGS: 15 15:18:17 -547.694073 1.231587 BFGS: 16 15:18:18 -547.854259 1.222776 BFGS: 17 15:18:18 -548.014140 1.214023 BFGS: 18 15:18:18 -548.173693 1.205318 BFGS: 19 15:18:18 -548.332897 1.196654 BFGS: 20 15:18:18 -548.491730 1.188022 BFGS: 21 15:18:19 -548.650173 1.179417 BFGS: 22 15:18:19 -548.808203 1.170834 BFGS: 23 15:18:19 -548.965801 1.162270 BFGS: 24 15:18:19 -549.122945 1.153721 BFGS: 25 15:18:19 -549.279615 1.145184 BFGS: 26 15:18:19 -549.435790 1.136656 BFGS: 27 15:18:19 -549.591448 1.128135 BFGS: 28 15:18:20 -549.746571 1.119619 BFGS: 29 15:18:20 -549.901138 1.111106 BFGS: 30 15:18:20 -550.055128 1.102596 BFGS: 31 15:18:20 -550.208524 1.094086 BFGS: 32 15:18:20 -550.361305 1.085576 BFGS: 33 15:18:20 -550.513453 1.077064 BFGS: 34 15:18:21 -550.664950 1.068549 BFGS: 35 15:18:21 -550.815778 1.060031 BFGS: 36 15:18:21 -550.965919 1.051508 BFGS: 37 15:18:22 -551.115355 1.042981 BFGS: 38 15:18:22 -551.264070 1.034448 BFGS: 39 15:18:22 -551.412047 1.025908 BFGS: 40 15:18:23 -551.559270 1.017362 BFGS: 41 15:18:23 -551.705721 1.008809 BFGS: 42 15:18:23 -551.851386 1.000248 BFGS: 43 15:18:23 -551.996249 0.991678 BFGS: 44 15:18:24 -552.140294 0.983101 BFGS: 45 15:18:24 -552.283506 0.974514 BFGS: 46 15:18:24 -552.425871 0.965918 BFGS: 47 15:18:24 -552.567373 0.957313 BFGS: 48 15:18:24 -552.707997 0.948697 BFGS: 49 15:18:25 -552.847730 0.940072 BFGS: 50 15:18:25 -552.986558 0.931438 BFGS: 51 15:18:25 -553.124465 0.923191 BFGS: 52 15:18:25 -553.261439 0.914928 BFGS: 53 15:18:25 -553.397467 0.906647 BFGS: 54 15:18:26 -553.532533 0.898350 BFGS: 55 15:18:26 -553.666626 0.890037 BFGS: 56 15:18:26 -553.799732 0.881706 BFGS: 57 15:18:26 -553.931837 0.873358 BFGS: 58 15:18:27 -554.062930 0.864992 BFGS: 59 15:18:27 -554.192998 0.856609 BFGS: 60 15:18:27 -554.322027 0.848209 BFGS: 61 15:18:28 -554.450007 0.839791 BFGS: 62 15:18:30 -554.576924 0.831356 BFGS: 63 15:18:31 -554.702766 0.822903 BFGS: 64 15:18:33 -554.827522 0.814432 BFGS: 65 15:18:34 -554.951179 0.805943 BFGS: 66 15:18:35 -555.073727 0.797437 BFGS: 67 15:18:36 -555.195154 0.788913 BFGS: 68 15:18:36 -555.315448 0.780370 BFGS: 69 15:18:37 -555.434598 0.771810 BFGS: 70 15:18:37 -555.552594 0.763232 BFGS: 71 15:18:37 -555.669424 0.754636 BFGS: 72 15:18:38 -555.785078 0.746022 BFGS: 73 15:18:38 -555.899545 0.737391 BFGS: 74 15:18:38 -556.012815 0.728741 BFGS: 75 15:18:38 -556.124877 0.720074 BFGS: 76 15:18:39 -556.235722 0.711388 BFGS: 77 15:18:39 -556.345340 0.702685 BFGS: 78 15:18:40 -556.453720 0.693965 BFGS: 79 15:18:40 -556.560852 0.685226 BFGS: 80 15:18:40 -556.666718 0.676471 BFGS: 81 15:18:40 -556.771311 0.667699 BFGS: 82 15:18:41 -556.874620 0.658910 BFGS: 83 15:18:42 -556.976638 0.650105 BFGS: 84 15:18:42 -557.077355 0.641282 BFGS: 85 15:18:42 -557.176763 0.632444 BFGS: 86 15:18:43 -557.274855 0.623589 BFGS: 87 15:18:43 -557.371621 0.614717 BFGS: 88 15:18:44 -557.467054 0.605829 BFGS: 89 15:18:44 -557.561146 0.596925 BFGS: 90 15:18:44 -557.653889 0.588005 BFGS: 91 15:18:44 -557.745276 0.579069 BFGS: 92 15:18:45 -557.835300 0.570116 BFGS: 93 15:18:45 -557.923953 0.561149 BFGS: 94 15:18:46 -558.011227 0.552165 BFGS: 95 15:18:46 -558.097117 0.543166 BFGS: 96 15:18:46 -558.181614 0.534151 BFGS: 97 15:18:47 -558.264713 0.525121 BFGS: 98 15:18:47 -558.346406 0.516075 BFGS: 99 15:18:47 -558.426688 0.507014 BFGS: 100 15:18:48 -558.505552 0.497938 BFGS: 101 15:18:48 -558.582991 0.488847 BFGS: 102 15:18:49 -558.658999 0.479742 BFGS: 103 15:18:49 -558.733571 0.470621 BFGS: 104 15:18:50 -558.806700 0.461486 BFGS: 105 15:18:50 -558.878381 0.452336 BFGS: 106 15:18:50 -558.948608 0.443171 BFGS: 107 15:18:51 -559.017376 0.433992 BFGS: 108 15:18:51 -559.084678 0.424799 BFGS: 109 15:18:51 -559.150510 0.415591 BFGS: 110 15:18:52 -559.214866 0.406369 BFGS: 111 15:18:52 -559.277741 0.397133 BFGS: 112 15:18:52 -559.339130 0.387883 BFGS: 113 15:18:52 -559.399027 0.378619 BFGS: 114 15:18:52 -559.457429 0.369341 BFGS: 115 15:18:53 -559.514329 0.360049 BFGS: 116 15:18:53 -559.569723 0.350743 BFGS: 117 15:18:53 -559.623607 0.341423 BFGS: 118 15:18:53 -559.675975 0.332090 BFGS: 119 15:18:54 -559.726823 0.322743 BFGS: 120 15:18:54 -559.776146 0.313382 BFGS: 121 15:18:54 -559.823940 0.304008 BFGS: 122 15:18:55 -559.870200 0.294620 BFGS: 123 15:18:55 -559.914922 0.285219 BFGS: 124 15:18:55 -559.958101 0.275804 BFGS: 125 15:18:56 -559.999733 0.266376 BFGS: 126 15:18:56 -560.039813 0.256935 BFGS: 127 15:18:56 -560.078337 0.247480 BFGS: 128 15:18:56 -560.115301 0.238012 BFGS: 129 15:18:57 -560.150700 0.228530 BFGS: 130 15:18:57 -560.184529 0.219036 BFGS: 131 15:18:57 -560.216785 0.209528 BFGS: 132 15:18:57 -560.247464 0.200008 BFGS: 133 15:18:57 -560.276560 0.190475 BFGS: 134 15:18:57 -560.304069 0.180929 BFGS: 135 15:18:58 -560.329987 0.171371 BFGS: 136 15:18:58 -560.354310 0.161801 BFGS: 137 15:18:58 -560.377034 0.152218 BFGS: 138 15:18:58 -560.398154 0.142625 BFGS: 139 15:18:58 -560.417666 0.133021 BFGS: 140 15:18:59 -560.435566 0.123406 BFGS: 141 15:18:59 -560.451851 0.113783 BFGS: 142 15:18:59 -560.466517 0.104152 BFGS: 143 15:19:00 -560.479562 0.094514 BFGS: 144 15:19:00 -560.490983 0.084874 BFGS: 145 15:19:00 -560.500782 0.075234 BFGS: 146 15:19:01 -560.508959 0.065600 BFGS: 147 15:19:01 -560.515522 0.055981 BFGS: 148 15:19:01 -560.520488 0.059979 BFGS: 149 15:19:01 -560.523899 0.068974 BFGS: 150 15:19:02 -560.525870 0.077777 BFGS: 151 15:19:02 -560.526716 0.081959 BFGS: 152 15:19:03 -560.528054 0.084880 BFGS: 153 15:19:03 -560.531206 0.085976 BFGS: 154 15:19:03 -560.535282 0.080039 BFGS: 155 15:19:03 -560.537985 0.070570 BFGS: 156 15:19:04 -560.539461 0.060778 BFGS: 157 15:19:04 -560.539903 0.056537 BFGS: 158 15:19:04 -560.540302 0.054514 BFGS: 159 15:19:04 -560.541306 0.052238 BFGS: 160 15:19:04 -560.542940 0.051753 BFGS: 161 15:19:05 -560.545117 0.054771 BFGS: 162 15:19:05 -560.546793 0.060019 BFGS: 163 15:19:05 -560.547897 0.064437 BFGS: 164 15:19:05 -560.548850 0.066590 BFGS: 165 15:19:06 -560.550426 0.066965 BFGS: 166 15:19:06 -560.552654 0.063678 BFGS: 167 15:19:06 -560.554762 0.057966 BFGS: 168 15:19:06 -560.556634 0.051771 BFGS: 169 15:19:07 -560.558390 0.045527 BFGS: 170 15:19:07 -560.560097 0.039509 BFGS: 171 15:19:08 -560.561843 0.033940 BFGS: 172 15:19:08 -560.563730 0.031168 BFGS: 173 15:19:08 -560.565871 0.037806 BFGS: 174 15:19:08 -560.568126 0.047773 BFGS: 175 15:19:09 -560.570816 0.042740 BFGS: 176 15:19:09 -560.573740 0.033683 BFGS: 177 15:19:09 -560.576246 0.031290 BFGS: 178 15:19:10 -560.578086 0.031576 BFGS: 179 15:19:10 -560.579511 0.030823 BFGS: 180 15:19:10 -560.580724 0.028028 BFGS: 181 15:19:10 -560.581934 0.024051 BFGS: 182 15:19:11 -560.583064 0.023510 BFGS: 183 15:19:11 -560.584138 0.028158 BFGS: 184 15:19:11 -560.584800 0.024325 BFGS: 185 15:19:12 -560.585276 0.015617 BFGS: 186 15:19:12 -560.585641 0.012778 BFGS: 187 15:19:12 -560.585902 0.013911 BFGS: 188 15:19:12 -560.586061 0.011387 BFGS: 189 15:19:13 -560.586179 0.006894 BFGS: 190 15:19:13 -560.586285 0.009302 BFGS: 191 15:19:13 -560.586366 0.009159 BFGS: 192 15:19:14 -560.586416 0.006073 BFGS: 193 15:19:14 -560.586450 0.005075 BFGS: 194 15:19:14 -560.586482 0.004432 BFGS: 195 15:19:14 -560.586511 0.004527 BFGS: 196 15:19:15 -560.586532 0.004579 BFGS: 197 15:19:15 -560.586547 0.004244 BFGS: 198 15:19:15 -560.586559 0.004249 BFGS: 199 15:19:15 -560.586569 0.004045 BFGS: 200 15:19:15 -560.586577 0.003757 BFGS: 201 15:19:16 -560.586584 0.003605 BFGS: 202 15:19:16 -560.586591 0.003702 BFGS: 203 15:19:17 -560.586597 0.003680 BFGS: 204 15:19:17 -560.586603 0.003589 BFGS: 205 15:19:17 -560.586607 0.003727 BFGS: 206 15:19:18 -560.586612 0.003790 BFGS: 207 15:19:18 -560.586616 0.003730 BFGS: 208 15:19:19 -560.586621 0.003558 BFGS: 209 15:19:19 -560.586625 0.003340 BFGS: 210 15:19:20 -560.586629 0.003301 BFGS: 211 15:19:20 -560.586634 0.003297 BFGS: 212 15:19:20 -560.586639 0.003217 BFGS: 213 15:19:20 -560.586644 0.003080 BFGS: 214 15:19:21 -560.586649 0.002946 BFGS: 215 15:19:21 -560.586655 0.002925 BFGS: 216 15:19:21 -560.586662 0.002813 BFGS: 217 15:19:21 -560.586669 0.002607 BFGS: 218 15:19:21 -560.586679 0.002530 BFGS: 219 15:19:22 -560.586692 0.002904 BFGS: 220 15:19:22 -560.586706 0.002407 BFGS: 221 15:19:22 -560.586716 0.002044 BFGS: 222 15:19:23 -560.586723 0.002043 BFGS: 223 15:19:23 -560.586728 0.001695 BFGS: 224 15:19:23 -560.586734 0.002311 BFGS: 225 15:19:24 -560.586742 0.002649 BFGS: 226 15:19:24 -560.586749 0.002413 BFGS: 227 15:19:25 -560.586755 0.002199 BFGS: 228 15:19:25 -560.586761 0.001923 BFGS: 229 15:19:26 -560.586766 0.002208 BFGS: 230 15:19:26 -560.586771 0.002370 BFGS: 231 15:19:27 -560.586775 0.001924 BFGS: 232 15:19:27 -560.586779 0.001122 BFGS: 233 15:19:27 -560.586781 0.001058 BFGS: 234 15:19:28 -560.586784 0.001133 BFGS: 235 15:19:28 -560.586786 0.001157 BFGS: 236 15:19:28 -560.586788 0.000963 BFGS: 237 15:19:29 -560.586789 0.000860 BFGS: 238 15:19:29 -560.586791 0.000730 BFGS: 239 15:19:30 -560.586791 0.000588 BFGS: 240 15:19:31 -560.586792 0.000459 BFGS: 241 15:19:31 -560.586792 0.000459 BFGS: 242 15:19:32 -560.586793 0.000435 BFGS: 243 15:19:32 -560.586793 0.000338 BFGS: 244 15:19:32 -560.586793 0.000259 BFGS: 245 15:19:33 -560.586793 0.000242 BFGS: 246 15:19:33 -560.586793 0.000212 BFGS: 247 15:19:33 -560.586793 0.000170 BFGS: 248 15:19:34 -560.586793 0.000119 BFGS: 249 15:19:34 -560.586794 0.000119 BFGS: 250 15:19:34 -560.586794 0.000101 BFGS: 251 15:19:35 -560.586794 0.000074 BFGS: 252 15:19:35 -560.586794 0.000069 BFGS: 253 15:19:35 -560.586794 0.000057 BFGS: 254 15:19:36 -560.586794 0.000067 BFGS: 255 15:19:36 -560.586794 0.000051 BFGS: 256 15:19:36 -560.586794 0.000035 BFGS: 257 15:19:36 -560.586794 0.000033 BFGS: 258 15:19:37 -560.586794 0.000030 BFGS: 259 15:19:37 -560.586794 0.000026 BFGS: 260 15:19:37 -560.586794 0.000023 BFGS: 261 15:19:38 -560.586794 0.000023 BFGS: 262 15:19:38 -560.586794 0.000020 BFGS: 263 15:19:39 -560.586794 0.000019 BFGS: 264 15:19:39 -560.586794 0.000018 BFGS: 265 15:19:39 -560.586794 0.000018 BFGS: 266 15:19:40 -560.586794 0.000018 BFGS: 267 15:19:40 -560.586794 0.000018 BFGS: 268 15:19:41 -560.586794 0.000018 BFGS: 269 15:19:41 -560.586794 0.000018 BFGS: 270 15:19:41 -560.586794 0.000018 BFGS: 271 15:19:42 -560.586794 0.000018 BFGS: 272 15:19:42 -560.586794 0.000017 BFGS: 273 15:19:43 -560.586794 0.000017 BFGS: 274 15:19:43 -560.586794 0.000017 BFGS: 275 15:19:43 -560.586794 0.000017 BFGS: 276 15:19:44 -560.586794 0.000017 BFGS: 277 15:19:44 -560.586794 0.000017 BFGS: 278 15:19:45 -560.586794 0.000016 BFGS: 279 15:19:45 -560.586794 0.000016 BFGS: 280 15:19:45 -560.586794 0.000014 BFGS: 281 15:19:45 -560.586794 0.000015 BFGS: 282 15:19:45 -560.586794 0.000018 BFGS: 283 15:19:46 -560.586794 0.000021 BFGS: 284 15:19:46 -560.586794 0.000019 BFGS: 285 15:19:46 -560.586794 0.000018 BFGS: 286 15:19:47 -560.586794 0.000018 BFGS: 287 15:19:47 -560.586794 0.000015 BFGS: 288 15:19:47 -560.586794 0.000013 BFGS: 289 15:19:47 -560.586794 0.000007 BFGS: 290 15:19:48 -560.586794 0.000005 BFGS: 291 15:19:48 -560.586794 0.000004 BFGS: 292 15:19:48 -560.586794 0.000003 BFGS: 293 15:19:49 -560.586794 0.000003 BFGS: 294 15:19:49 -560.586794 0.000003 BFGS: 295 15:19:49 -560.586794 0.000003 BFGS: 296 15:19:50 -560.586794 0.000002 BFGS: 297 15:19:50 -560.586794 0.000001 BFGS: 298 15:19:50 -560.586794 0.000001 BFGS: 299 15:19:50 -560.586794 0.000001 BFGS: 300 15:19:51 -560.586794 0.000001 BFGS: 301 15:19:51 -560.586794 0.000000 BFGS: 302 15:19:51 -560.586794 0.000000 BFGS: 303 15:19:52 -560.586794 0.000000 BFGS: 304 15:19:52 -560.586794 0.000000 BFGS: 305 15:19:52 -560.586794 0.000000 BFGS: 306 15:19:52 -560.586794 0.000000 BFGS: 307 15:19:53 -560.586794 0.000000 BFGS: 308 15:19:53 -560.586794 0.000000 BFGS: 309 15:19:54 -560.586794 0.000000 BFGS: 310 15:19:54 -560.586794 0.000000 BFGS: 311 15:19:54 -560.586794 0.000000 BFGS: 312 15:19:55 -560.586794 0.000000 BFGS: 313 15:19:55 -560.586794 0.000000 BFGS: 314 15:19:55 -560.586794 0.000000 BFGS: 315 15:19:55 -560.586794 0.000000 BFGS: 316 15:19:55 -560.586794 0.000000 BFGS: 317 15:19:56 -560.586794 0.000000 BFGS: 318 15:19:56 -560.586794 0.000000 BFGS: 319 15:19:57 -560.586794 0.000000 BFGS: 320 15:19:57 -560.586794 0.000000 BFGS: 321 15:19:58 -560.586794 0.000000 BFGS: 322 15:19:58 -560.586794 0.000000 BFGS: 323 15:19:58 -560.586794 0.000000 BFGS: 324 15:19:58 -560.586794 0.000000 BFGS: 325 15:19:58 -560.586794 0.000000 BFGS: 326 15:19:58 -560.586794 0.000000 BFGS: 327 15:19:58 -560.586794 0.000000 BFGS: 328 15:19:58 -560.586794 0.000000 BFGS: 329 15:19:59 -560.586794 0.000000 BFGS: 330 15:19:59 -560.586794 0.000000 BFGS: 331 15:19:59 -560.586794 0.000000 BFGS: 332 15:19:59 -560.586794 0.000000 BFGS: 333 15:19:59 -560.586794 0.000000 BFGS: 334 15:20:00 -560.586794 0.000000 BFGS: 335 15:20:00 -560.586794 0.000000 BFGS: 336 15:20:00 -560.586794 0.000000 BFGS: 337 15:20:00 -560.586794 0.000000 BFGS: 338 15:20:00 -560.586794 0.000000 BFGS: 339 15:20:01 -560.586794 0.000000 BFGS: 340 15:20:01 -560.586794 0.000000 BFGS: 341 15:20:01 -560.586794 0.000000 BFGS: 342 15:20:02 -560.586794 0.000000 BFGS: 343 15:20:02 -560.586794 0.000000 BFGS: 344 15:20:02 -560.586794 0.000000 BFGS: 345 15:20:02 -560.586794 0.000000 BFGS: 346 15:20:02 -560.586794 0.000000 BFGS: 347 15:20:02 -560.586794 0.000000 BFGS: 348 15:20:03 -560.586794 0.000000 BFGS: 349 15:20:03 -560.586794 0.000000 BFGS: 350 15:20:03 -560.586794 0.000000 BFGS: 351 15:20:03 -560.586794 0.000000 BFGS: 352 15:20:04 -560.586794 0.000000 BFGS: 353 15:20:04 -560.586794 0.000000 BFGS: 354 15:20:05 -560.586794 0.000000 BFGS: 355 15:20:05 -560.586794 0.000000 Minimization converged after 355 steps. Maximum force component: 7.835193045569678e-09 eV/Angstrom Maximum stress component: 4.092733819826014e-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 = [[6.85922544e-18 4.98593273e-01 2.50000000e-01] [5.00000000e-01 9.98593273e-01 2.50000000e-01] [0.00000000e+00 5.01406727e-01 7.50000000e-01] [5.00000000e-01 1.40672739e-03 7.50000000e-01] [3.13519411e-01 9.62728648e-01 6.02715366e-01] [6.86480589e-01 9.62728648e-01 8.97284634e-01] [8.13519411e-01 4.62728648e-01 6.02715366e-01] [1.86480589e-01 4.62728648e-01 8.97284634e-01] [6.86480589e-01 3.72713520e-02 3.97284634e-01] [3.13519411e-01 3.72713520e-02 1.02715366e-01] [1.86480589e-01 5.37271352e-01 3.97284634e-01] [8.13519411e-01 5.37271352e-01 1.02715366e-01] [1.47239865e-01 6.70882225e-02 7.97642776e-01] [8.52760135e-01 6.70882225e-02 7.02357224e-01] [6.47239865e-01 5.67088223e-01 7.97642776e-01] [3.52760135e-01 5.67088223e-01 7.02357224e-01] [8.52760135e-01 9.32911777e-01 2.02357224e-01] [1.47239865e-01 9.32911777e-01 2.97642776e-01] [3.52760135e-01 4.32911777e-01 2.02357224e-01] [6.47239865e-01 4.32911777e-01 2.97642776e-01] [1.48757298e-01 9.35362945e-01 6.71845626e-01] [8.51242702e-01 9.35362945e-01 8.28154374e-01] [6.48757298e-01 4.35362945e-01 6.71845626e-01] [3.51242702e-01 4.35362945e-01 8.28154374e-01] [8.51242702e-01 6.46370552e-02 3.28154374e-01] [1.48757298e-01 6.46370552e-02 1.71845626e-01] [3.51242702e-01 5.64637055e-01 3.28154374e-01] [6.48757298e-01 5.64637055e-01 1.71845626e-01] [9.19838743e-02 9.58410530e-01 4.94161768e-01] [9.08016126e-01 9.58410530e-01 5.83823205e-03] [5.91983874e-01 4.58410530e-01 4.94161768e-01] [4.08016126e-01 4.58410530e-01 5.83823205e-03] [9.08016126e-01 4.15894704e-02 5.05838232e-01] [9.19838743e-02 4.15894704e-02 9.94161768e-01] [4.08016126e-01 5.41589470e-01 5.05838232e-01] [5.91983874e-01 5.41589470e-01 9.94161768e-01] [6.08151945e-01 3.20028048e-01 8.00335976e-01] [3.91848055e-01 3.20028048e-01 6.99664024e-01] [1.08151945e-01 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3.66846513e-01 1.43186262e-01] [2.58369127e-01 7.73752953e-01 7.51314134e-01] [7.41630873e-01 7.73752953e-01 7.48685866e-01] [7.58369127e-01 2.73752953e-01 7.51314134e-01] [2.41630873e-01 2.73752953e-01 7.48685866e-01] [7.41630873e-01 2.26247047e-01 2.48685866e-01] [2.58369127e-01 2.26247047e-01 2.51314134e-01] [2.41630873e-01 7.26247047e-01 2.48685866e-01] [7.58369127e-01 7.26247047e-01 2.51314134e-01] [6.75902547e-01 2.29249581e-01 8.76778766e-01] [3.24097453e-01 2.29249581e-01 6.23221234e-01] [1.75902547e-01 7.29249581e-01 8.76778766e-01] [8.24097453e-01 7.29249581e-01 6.23221234e-01] [3.24097453e-01 7.70750419e-01 1.23221234e-01] [6.75902547e-01 7.70750419e-01 3.76778766e-01] [8.24097453e-01 2.70750419e-01 1.23221234e-01] [1.75902547e-01 2.70750419e-01 3.76778766e-01] [6.91636106e-01 9.21826329e-02 7.67779588e-01] [3.08363894e-01 9.21826329e-02 7.32220412e-01] [1.91636106e-01 5.92182633e-01 7.67779588e-01] [8.08363894e-01 5.92182633e-01 7.32220412e-01] [3.08363894e-01 9.07817367e-01 2.32220412e-01] [6.91636106e-01 9.07817367e-01 2.67779588e-01] [8.08363894e-01 4.07817367e-01 2.32220412e-01] [1.91636106e-01 4.07817367e-01 2.67779588e-01] [5.52758083e-01 1.00746402e-01 6.02006967e-01] [4.47241917e-01 1.00746402e-01 8.97993033e-01] [5.27580830e-02 6.00746402e-01 6.02006967e-01] [9.47241917e-01 6.00746402e-01 8.97993033e-01] [4.47241917e-01 8.99253598e-01 3.97993033e-01] [5.52758083e-01 8.99253598e-01 1.02006967e-01] [9.47241917e-01 3.99253598e-01 3.97993033e-01] [5.27580830e-02 3.99253598e-01 1.02006967e-01] [2.34938511e-01 8.83792259e-01 5.95025523e-01] [7.65061489e-01 8.83792259e-01 9.04974477e-01] [7.34938511e-01 3.83792259e-01 5.95025523e-01] [2.65061489e-01 3.83792259e-01 9.04974477e-01] [7.65061489e-01 1.16207741e-01 4.04974477e-01] [2.34938511e-01 1.16207741e-01 9.50255231e-02] [2.65061489e-01 6.16207741e-01 4.04974477e-01] [7.34938511e-01 6.16207741e-01 9.50255231e-02] [5.36640333e-01 7.39241689e-01 8.11560945e-01] [4.63359667e-01 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2.82683008e-01 8.80354932e-01] [3.33338380e-01 2.17316992e-01 3.80354932e-01] [6.66661620e-01 2.17316992e-01 1.19645068e-01] [8.33338380e-01 7.17316992e-01 3.80354932e-01] [1.66661620e-01 7.17316992e-01 1.19645068e-01] [6.29848470e-01 9.04456201e-01 7.33631683e-01] [3.70151530e-01 9.04456201e-01 7.66368317e-01] [1.29848470e-01 4.04456201e-01 7.33631683e-01] [8.70151530e-01 4.04456201e-01 7.66368317e-01] [3.70151530e-01 9.55437991e-02 2.66368317e-01] [6.29848470e-01 9.55437991e-02 2.33631683e-01] [8.70151530e-01 5.95543799e-01 2.66368317e-01] [1.29848470e-01 5.95543799e-01 2.33631683e-01] [6.36275465e-01 3.76515151e-02 6.06701338e-01] [3.63724535e-01 3.76515151e-02 8.93298662e-01] [1.36275465e-01 5.37651515e-01 6.06701338e-01] [8.63724535e-01 5.37651515e-01 8.93298662e-01] [3.63724535e-01 9.62348485e-01 3.93298662e-01] [6.36275465e-01 9.62348485e-01 1.06701338e-01] [8.63724535e-01 4.62348485e-01 3.93298662e-01] [1.36275465e-01 4.62348485e-01 1.06701338e-01]] cellpar = Cell([[24.28298547807465, -8.115853256569805e-20, -0.03111263978041212], [-5.820000994676821e-20, 14.672576356447538, 7.312939139383456e-18], [0.6998032319794736, 4.8151475390080746e-18, 9.396049471385282]]) forces = [[ 9.54624287e-30 -2.40666587e-09 -1.19950311e-27] [ 9.54624287e-30 -2.40666587e-09 -1.19950311e-27] [-9.48154981e-30 2.40666587e-09 1.20037173e-27] [-9.59799731e-30 2.40666587e-09 1.19880822e-27] [-7.59757121e-10 4.21378128e-09 -5.27766591e-10] [ 7.59757121e-10 4.21378128e-09 5.27766591e-10] [-7.59757121e-10 4.21378128e-09 -5.27766591e-10] [ 7.59757121e-10 4.21378128e-09 5.27766591e-10] [ 7.59757121e-10 -4.21378128e-09 5.27766591e-10] [-7.59757121e-10 -4.21378128e-09 -5.27766591e-10] [ 7.59757121e-10 -4.21378128e-09 5.27766591e-10] [-7.59757121e-10 -4.21378128e-09 -5.27766591e-10] [-4.08834516e-10 -2.13771776e-09 -5.92760690e-10] [ 4.08834516e-10 -2.13771776e-09 5.92760690e-10] [-4.08834516e-10 -2.13771776e-09 -5.92760690e-10] [ 4.08834516e-10 -2.13771776e-09 5.92760690e-10] [ 4.08834516e-10 2.13771776e-09 5.92760690e-10] [-4.08834516e-10 2.13771776e-09 -5.92760690e-10] [ 4.08834516e-10 2.13771776e-09 5.92760690e-10] [-4.08834516e-10 2.13771776e-09 -5.92760690e-10] [ 2.00329001e-09 -3.39007076e-09 -2.50164487e-09] [-2.00329001e-09 -3.39007076e-09 2.50164487e-09] [ 2.00329001e-09 -3.39007076e-09 -2.50164487e-09] [-2.00329001e-09 -3.39007076e-09 2.50164487e-09] [-2.00329001e-09 3.39007076e-09 2.50164487e-09] [ 2.00329001e-09 3.39007076e-09 -2.50164487e-09] [-2.00329001e-09 3.39007076e-09 2.50164487e-09] [ 2.00329001e-09 3.39007076e-09 -2.50164487e-09] [-2.83583545e-09 -2.96721469e-09 -1.43596375e-09] [ 2.83583545e-09 -2.96721469e-09 1.43596375e-09] [-2.83583545e-09 -2.96721469e-09 -1.43596375e-09] [ 2.83583545e-09 -2.96721469e-09 1.43596375e-09] [ 2.83583545e-09 2.96721469e-09 1.43596375e-09] [-2.83583545e-09 2.96721469e-09 -1.43596375e-09] [ 2.83583545e-09 2.96721469e-09 1.43596375e-09] [-2.83583545e-09 2.96721469e-09 -1.43596375e-09] [ 6.20933426e-09 -3.67272055e-09 -6.47836243e-10] [-6.20933426e-09 -3.67272055e-09 6.47836243e-10] [ 6.20933426e-09 -3.67272055e-09 -6.47836243e-10] [-6.20933426e-09 -3.67272055e-09 6.47836243e-10] [-6.20933426e-09 3.67272055e-09 6.47836243e-10] [ 6.20933426e-09 3.67272055e-09 -6.47836243e-10] [-6.20933426e-09 3.67272055e-09 6.47836243e-10] [ 6.20933426e-09 3.67272055e-09 -6.47836243e-10] [ 3.57337409e-09 -3.98022942e-09 4.28133076e-09] [-3.57337409e-09 -3.98022942e-09 -4.28133076e-09] [ 3.57337409e-09 -3.98022942e-09 4.28133076e-09] [-3.57337409e-09 -3.98022942e-09 -4.28133076e-09] [-3.57337409e-09 3.98022942e-09 -4.28133076e-09] [ 3.57337409e-09 3.98022942e-09 4.28133076e-09] [-3.57337409e-09 3.98022942e-09 -4.28133076e-09] [ 3.57337409e-09 3.98022942e-09 4.28133076e-09] [ 3.40773571e-09 2.42357994e-09 -3.19374826e-09] [-3.40773571e-09 2.42357994e-09 3.19374826e-09] [ 3.40773571e-09 2.42357994e-09 -3.19374826e-09] [-3.40773571e-09 2.42357994e-09 3.19374826e-09] [-3.40773571e-09 -2.42357994e-09 3.19374826e-09] [ 3.40773571e-09 -2.42357994e-09 -3.19374826e-09] [-3.40773571e-09 -2.42357994e-09 3.19374826e-09] [ 3.40773571e-09 -2.42357994e-09 -3.19374826e-09] [ 6.21090403e-09 1.34986004e-09 7.83519305e-09] [-6.21090403e-09 1.34986004e-09 -7.83519305e-09] [ 6.21090403e-09 1.34986004e-09 7.83519305e-09] [-6.21090403e-09 1.34986004e-09 -7.83519305e-09] [-6.21090403e-09 -1.34986004e-09 -7.83519305e-09] [ 6.21090403e-09 -1.34986004e-09 7.83519305e-09] [-6.21090403e-09 -1.34986004e-09 -7.83519305e-09] [ 6.21090403e-09 -1.34986004e-09 7.83519305e-09] [ 4.06701075e-09 -1.33249696e-09 3.27840816e-09] [-4.06701075e-09 -1.33249696e-09 -3.27840816e-09] [ 4.06701075e-09 -1.33249696e-09 3.27840816e-09] [-4.06701075e-09 -1.33249696e-09 -3.27840816e-09] [-4.06701075e-09 1.33249696e-09 -3.27840816e-09] [ 4.06701075e-09 1.33249696e-09 3.27840816e-09] [-4.06701075e-09 1.33249696e-09 -3.27840816e-09] [ 4.06701075e-09 1.33249696e-09 3.27840816e-09] [ 2.51215518e-09 4.92755458e-10 -4.07832415e-09] [-2.51215518e-09 4.92755458e-10 4.07832415e-09] [ 2.51215518e-09 4.92755458e-10 -4.07832415e-09] [-2.51215518e-09 4.92755458e-10 4.07832415e-09] [-2.51215518e-09 -4.92755458e-10 4.07832415e-09] [ 2.51215518e-09 -4.92755458e-10 -4.07832415e-09] [-2.51215518e-09 -4.92755458e-10 4.07832415e-09] [ 2.51215518e-09 -4.92755458e-10 -4.07832415e-09] [-1.08746094e-09 -2.69175182e-10 -8.14401479e-10] [ 1.08746094e-09 -2.69175182e-10 8.14401479e-10] [-1.08746094e-09 -2.69175182e-10 -8.14401479e-10] [ 1.08746094e-09 -2.69175182e-10 8.14401479e-10] [ 1.08746094e-09 2.69175182e-10 8.14401479e-10] [-1.08746094e-09 2.69175182e-10 -8.14401479e-10] [ 1.08746094e-09 2.69175182e-10 8.14401479e-10] [-1.08746094e-09 2.69175182e-10 -8.14401479e-10] [ 4.62032572e-09 -3.63169780e-09 3.74315414e-09] [-4.62032572e-09 -3.63169780e-09 -3.74315414e-09] [ 4.62032572e-09 -3.63169780e-09 3.74315414e-09] [-4.62032572e-09 -3.63169780e-09 -3.74315414e-09] [-4.62032572e-09 3.63169780e-09 -3.74315414e-09] [ 4.62032572e-09 3.63169780e-09 3.74315414e-09] [-4.62032572e-09 3.63169780e-09 -3.74315414e-09] [ 4.62032572e-09 3.63169780e-09 3.74315414e-09] [-7.67615905e-10 -3.38296671e-09 1.08879403e-09] [ 7.67615905e-10 -3.38296671e-09 -1.08879403e-09] [-7.67615905e-10 -3.38296671e-09 1.08879403e-09] [ 7.67615905e-10 -3.38296671e-09 -1.08879403e-09] [ 7.67615905e-10 3.38296671e-09 -1.08879403e-09] [-7.67615905e-10 3.38296671e-09 1.08879403e-09] [ 7.67615905e-10 3.38296671e-09 -1.08879403e-09] [-7.67615905e-10 3.38296671e-09 1.08879403e-09] [ 3.57113943e-10 4.53160265e-09 -7.51932151e-09] [-3.57113943e-10 4.53160265e-09 7.51932151e-09] [ 3.57113943e-10 4.53160265e-09 -7.51932151e-09] [-3.57113943e-10 4.53160265e-09 7.51932151e-09] [-3.57113943e-10 -4.53160265e-09 7.51932151e-09] [ 3.57113943e-10 -4.53160265e-09 -7.51932151e-09] [-3.57113943e-10 -4.53160265e-09 7.51932151e-09] [ 3.57113943e-10 -4.53160265e-09 -7.51932151e-09] [-3.52874414e-09 -4.47902396e-09 -3.84871241e-09] [ 3.52874414e-09 -4.47902396e-09 3.84871241e-09] [-3.52874414e-09 -4.47902396e-09 -3.84871241e-09] [ 3.52874414e-09 -4.47902396e-09 3.84871241e-09] [ 3.52874414e-09 4.47902396e-09 3.84871241e-09] [-3.52874414e-09 4.47902396e-09 -3.84871241e-09] [ 3.52874414e-09 4.47902396e-09 3.84871241e-09] [-3.52874414e-09 4.47902396e-09 -3.84871241e-09] [-7.78927697e-10 -1.36580523e-09 -7.63606270e-09] [ 7.78927697e-10 -1.36580523e-09 7.63606270e-09] [-7.78927697e-10 -1.36580523e-09 -7.63606270e-09] [ 7.78927697e-10 -1.36580523e-09 7.63606270e-09] [ 7.78927697e-10 1.36580523e-09 7.63606270e-09] [-7.78927697e-10 1.36580523e-09 -7.63606270e-09] [ 7.78927697e-10 1.36580523e-09 7.63606270e-09] [-7.78927697e-10 1.36580523e-09 -7.63606270e-09] [ 3.25568442e-09 -4.74209472e-10 -8.66249380e-10] [-3.25568442e-09 -4.74209472e-10 8.66249380e-10] [ 3.25568442e-09 -4.74209472e-10 -8.66249380e-10] [-3.25568442e-09 -4.74209472e-10 8.66249380e-10] [-3.25568442e-09 4.74209472e-10 8.66249380e-10] [ 3.25568442e-09 4.74209472e-10 -8.66249380e-10] [-3.25568442e-09 4.74209472e-10 8.66249380e-10] [ 3.25568442e-09 4.74209472e-10 -8.66249380e-10] [-7.68352838e-09 2.37914741e-09 1.10892139e-09] [ 7.68352838e-09 2.37914741e-09 -1.10892139e-09] [-7.68352838e-09 2.37914741e-09 1.10892139e-09] [ 7.68352838e-09 2.37914741e-09 -1.10892139e-09] [ 7.68352838e-09 -2.37914741e-09 -1.10892139e-09] [-7.68352838e-09 -2.37914741e-09 1.10892139e-09] [ 7.68352838e-09 -2.37914741e-09 -1.10892139e-09] [-7.68352838e-09 -2.37914741e-09 1.10892139e-09] [-4.00983622e-09 3.15453947e-09 3.00889065e-09] [ 4.00983622e-09 3.15453947e-09 -3.00889065e-09] [-4.00983622e-09 3.15453947e-09 3.00889065e-09] [ 4.00983622e-09 3.15453947e-09 -3.00889065e-09] [ 4.00983622e-09 -3.15453947e-09 -3.00889065e-09] [-4.00983622e-09 -3.15453947e-09 3.00889065e-09] [ 4.00983622e-09 -3.15453947e-09 -3.00889065e-09] [-4.00983622e-09 -3.15453947e-09 3.00889065e-09] [-1.40868304e-09 -2.38739194e-10 -1.02893126e-09] [ 1.40868304e-09 -2.38739194e-10 1.02893126e-09] [-1.40868304e-09 -2.38739194e-10 -1.02893126e-09] [ 1.40868304e-09 -2.38739194e-10 1.02893126e-09] [ 1.40868304e-09 2.38739194e-10 1.02893126e-09] [-1.40868304e-09 2.38739194e-10 -1.02893126e-09] [ 1.40868304e-09 2.38739194e-10 1.02893126e-09] [-1.40868304e-09 2.38739194e-10 -1.02893126e-09]] stress = [-2.64207435e-11 -4.09273382e-11 -1.00239647e-11 -1.08937640e-31 -2.68645480e-11 -4.60142919e-32] energy per atom = -3.418212156073457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0