element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:48:15 -2170.227898 29.8794 BFGS: 1 16:48:15 -2172.190295 29.7952 BFGS: 2 16:48:15 -2173.287932 29.7163 BFGS: 3 16:48:16 -2173.934444 29.1263 BFGS: 4 16:48:16 -2174.514135 29.0514 BFGS: 5 16:48:17 -2174.837113 28.9784 BFGS: 6 16:48:18 -2174.969288 29.4186 BFGS: 7 16:48:19 -2174.859608 28.8362 BFGS: 8 16:48:20 -2174.827309 28.7661 BFGS: 9 16:48:20 -2174.670448 29.2068 BFGS: 10 16:48:20 -2174.358365 28.6284 BFGS: 11 16:48:21 -2174.133832 28.5602 BFGS: 12 16:48:21 -2173.810311 28.4926 BFGS: 13 16:48:21 -2173.415268 28.4256 BFGS: 14 16:48:22 -2172.936669 28.3597 BFGS: 15 16:48:22 -2172.414385 28.2943 BFGS: 16 16:48:23 -2171.843741 28.2291 BFGS: 17 16:48:23 -2171.232443 28.1645 BFGS: 18 16:48:23 -2170.601715 28.6042 BFGS: 19 16:48:24 -2169.958816 28.0355 BFGS: 20 16:48:24 -2169.427539 27.9709 BFGS: 21 16:48:24 -2168.860446 27.9065 BFGS: 22 16:48:24 -2168.254149 27.8426 BFGS: 23 16:48:24 -2167.603671 27.7794 BFGS: 24 16:48:25 -2166.941680 27.7165 BFGS: 25 16:48:25 -2166.261921 27.6537 BFGS: 26 16:48:25 -2165.567628 27.5914 BFGS: 27 16:48:25 -2164.853360 28.0278 BFGS: 28 16:48:26 -2164.162465 27.4669 BFGS: 29 16:48:26 -2163.577681 27.9011 BFGS: 30 16:48:26 -2162.964912 27.8378 BFGS: 31 16:48:27 -2162.330880 27.2792 BFGS: 32 16:48:27 -2161.796731 27.7119 BFGS: 33 16:48:27 -2161.222071 27.1546 BFGS: 34 16:48:28 -2160.752053 27.5861 BFGS: 35 16:48:28 -2160.217978 27.0302 BFGS: 36 16:48:28 -2159.770753 27.4610 BFGS: 37 16:48:29 -2159.262488 26.9068 BFGS: 38 16:48:29 -2158.831420 27.3369 BFGS: 39 16:48:29 -2158.326177 26.7845 BFGS: 40 16:48:30 -2157.917805 26.7233 BFGS: 41 16:48:30 -2157.467014 26.6630 BFGS: 42 16:48:30 -2157.005900 26.6032 BFGS: 43 16:48:31 -2156.536527 26.5435 BFGS: 44 16:48:31 -2156.055960 26.9716 BFGS: 45 16:48:31 -2155.523146 26.9116 BFGS: 46 16:48:32 -2154.978598 26.3656 BFGS: 47 16:48:32 -2154.545785 26.7920 BFGS: 48 16:48:32 -2154.053893 26.2472 BFGS: 49 16:48:33 -2153.644154 26.1889 BFGS: 50 16:48:33 -2153.255235 26.6143 BFGS: 51 16:48:33 -2152.777065 26.0722 BFGS: 52 16:48:33 -2152.420128 26.0137 BFGS: 53 16:48:33 -2152.068555 25.9558 BFGS: 54 16:48:34 -2151.729205 26.3794 BFGS: 55 16:48:34 -2151.294699 25.8405 BFGS: 56 16:48:34 -2150.985165 25.7831 BFGS: 57 16:48:34 -2150.675539 25.7257 BFGS: 58 16:48:34 -2150.390853 25.6684 BFGS: 59 16:48:35 -2150.117994 26.0898 BFGS: 60 16:48:35 -2149.750208 25.5548 BFGS: 61 16:48:35 -2149.516257 25.4978 BFGS: 62 16:48:35 -2149.281356 25.4414 BFGS: 63 16:48:35 -2149.062806 25.3848 BFGS: 64 16:48:36 -2148.852244 25.3284 BFGS: 65 16:48:36 -2148.652146 25.7473 BFGS: 66 16:48:36 -2148.358570 25.2168 BFGS: 67 16:48:36 -2148.194014 25.1607 BFGS: 68 16:48:36 -2148.031751 25.5783 BFGS: 69 16:48:36 -2147.768624 25.0499 BFGS: 70 16:48:37 -2147.618050 24.9948 BFGS: 71 16:48:37 -2147.484400 25.4112 BFGS: 72 16:48:37 -2147.244621 25.3562 BFGS: 73 16:48:37 -2146.956321 25.3025 BFGS: 74 16:48:37 -2146.742615 24.7777 BFGS: 75 16:48:37 -2146.635971 24.7234 BFGS: 76 16:48:38 -2146.538950 24.6693 BFGS: 77 16:48:38 -2146.441388 25.0835 BFGS: 78 16:48:38 -2146.250773 24.5620 BFGS: 79 16:48:38 -2146.158363 24.9759 BFGS: 80 16:48:38 -2145.981695 24.9225 BFGS: 81 16:48:39 -2145.816203 24.8690 BFGS: 82 16:48:39 -2145.656384 24.8157 BFGS: 83 16:48:39 -2145.491191 24.2980 BFGS: 84 16:48:39 -2145.456788 24.2451 BFGS: 85 16:48:39 -2145.424686 24.1926 BFGS: 86 16:48:39 -2145.391451 24.1404 BFGS: 87 16:48:40 -2145.372842 24.5509 BFGS: 88 16:48:40 -2145.256991 24.4989 BFGS: 89 16:48:40 -2145.153192 23.9853 BFGS: 90 16:48:40 -2145.159619 23.9334 BFGS: 91 16:48:40 -2145.177794 23.8818 BFGS: 92 16:48:41 -2145.197129 23.8306 BFGS: 93 16:48:41 -2145.229823 23.7793 BFGS: 94 16:48:41 -2145.270456 23.7281 BFGS: 95 16:48:41 -2145.307429 23.6771 BFGS: 96 16:48:41 -2145.357676 23.6262 BFGS: 97 16:48:42 -2145.421067 23.5752 BFGS: 98 16:48:42 -2145.485898 23.5245 BFGS: 99 16:48:42 -2145.563082 23.4736 BFGS: 100 16:48:42 -2145.651780 23.4226 BFGS: 101 16:48:42 -2145.741488 23.3719 BFGS: 102 16:48:43 -2145.831090 23.3212 BFGS: 103 16:48:43 -2145.920441 23.2706 BFGS: 104 16:48:43 -2146.014666 23.2205 BFGS: 105 16:48:43 -2146.118632 23.1703 BFGS: 106 16:48:44 -2146.224454 23.1199 BFGS: 107 16:48:44 -2146.331077 23.0697 BFGS: 108 16:48:44 -2146.446842 23.0194 BFGS: 109 16:48:44 -2146.571135 22.9691 BFGS: 110 16:48:44 -2146.687521 22.9189 BFGS: 111 16:48:44 -2146.814865 22.8686 BFGS: 112 16:48:45 -2146.936568 22.8187 BFGS: 113 16:48:45 -2147.054779 22.7689 BFGS: 114 16:48:45 -2147.189371 23.1670 BFGS: 115 16:48:45 -2147.234883 22.6694 BFGS: 116 16:48:45 -2147.374268 22.6194 BFGS: 117 16:48:45 -2147.511447 22.5694 BFGS: 118 16:48:46 -2147.659817 22.5196 BFGS: 119 16:48:46 -2147.805863 22.4699 BFGS: 120 16:48:46 -2147.952619 22.4202 BFGS: 121 16:48:46 -2148.099961 22.3708 BFGS: 122 16:48:46 -2148.256469 22.7649 BFGS: 123 16:48:46 -2148.301179 22.2720 BFGS: 124 16:48:46 -2148.468812 22.2221 BFGS: 125 16:48:46 -2148.635939 22.1724 BFGS: 126 16:48:47 -2148.794347 22.1229 BFGS: 127 16:48:47 -2148.961487 22.0735 BFGS: 128 16:48:47 -2149.117926 22.0243 BFGS: 129 16:48:47 -2149.280475 21.9753 BFGS: 130 16:48:47 -2149.449732 21.9262 BFGS: 131 16:48:47 -2149.620150 21.8771 BFGS: 132 16:48:47 -2149.791704 21.8280 BFGS: 133 16:48:48 -2149.962297 21.7791 BFGS: 134 16:48:48 -2150.137610 21.7301 BFGS: 135 16:48:48 -2150.320431 21.6811 BFGS: 136 16:48:48 -2150.500395 21.6322 BFGS: 137 16:48:48 -2150.677333 21.5834 BFGS: 138 16:48:48 -2150.862767 21.5345 BFGS: 139 16:48:48 -2151.048293 21.9207 BFGS: 140 16:48:48 -2151.155106 21.4370 BFGS: 141 16:48:49 -2151.361639 21.8212 BFGS: 142 16:48:49 -2151.491869 21.3380 BFGS: 143 16:48:49 -2151.718293 21.2879 BFGS: 144 16:48:49 -2151.943333 21.2379 BFGS: 145 16:48:49 -2152.172839 21.1883 BFGS: 146 16:48:49 -2152.407686 21.5700 BFGS: 147 16:48:49 -2152.561713 21.0894 BFGS: 148 16:48:49 -2152.809259 21.0394 BFGS: 149 16:48:50 -2153.061867 20.9894 BFGS: 150 16:48:50 -2153.317437 20.9396 BFGS: 151 16:48:50 -2153.576590 20.8898 BFGS: 152 16:48:50 -2153.839707 20.8401 BFGS: 153 16:48:50 -2154.107703 20.7904 BFGS: 154 16:48:50 -2154.380028 21.1678 BFGS: 155 16:48:50 -2154.576144 20.6910 BFGS: 156 16:48:50 -2154.858178 20.6402 BFGS: 157 16:48:51 -2155.150349 20.5896 BFGS: 158 16:48:51 -2155.450169 20.5390 BFGS: 159 16:48:51 -2155.758500 20.4883 BFGS: 160 16:48:51 -2156.067188 20.4377 BFGS: 161 16:48:51 -2156.388151 20.3869 BFGS: 162 16:48:51 -2156.707788 19.7389 BFGS: 163 16:48:51 -2157.162876 19.6868 BFGS: 164 16:48:51 -2157.610703 19.6351 BFGS: 165 16:48:52 -2158.058873 19.5833 BFGS: 166 16:48:52 -2158.514592 19.5312 BFGS: 167 16:48:52 -2158.970097 20.1406 BFGS: 168 16:48:52 -2159.291805 20.0883 BFGS: 169 16:48:52 -2159.624907 20.0357 BFGS: 170 16:48:52 -2159.950311 19.3240 BFGS: 171 16:48:52 -2160.440381 19.9281 BFGS: 172 16:48:53 -2160.780496 19.2163 BFGS: 173 16:48:53 -2161.264331 19.1607 BFGS: 174 16:48:53 -2161.757123 19.7618 BFGS: 175 16:48:53 -2162.105025 19.7073 BFGS: 176 16:48:53 -2162.460503 18.9978 BFGS: 177 16:48:53 -2162.967424 19.5954 BFGS: 178 16:48:53 -2163.330922 18.8863 BFGS: 179 16:48:53 -2163.819499 18.8295 BFGS: 180 16:48:54 -2164.332428 19.4244 BFGS: 181 16:48:54 -2164.700865 19.3005 BFGS: 182 16:48:54 -2165.088359 18.6614 BFGS: 183 16:48:54 -2165.596609 18.6035 BFGS: 184 16:48:54 -2166.076999 18.5454 BFGS: 185 16:48:54 -2166.588850 18.4874 BFGS: 186 16:48:54 -2167.096149 19.0771 BFGS: 187 16:48:55 -2167.459754 19.0205 BFGS: 188 16:48:55 -2167.832118 18.3175 BFGS: 189 16:48:55 -2168.356305 18.9036 BFGS: 190 16:48:55 -2168.740590 18.2011 BFGS: 191 16:48:55 -2169.240592 18.1413 BFGS: 192 16:48:55 -2169.740861 19.2343 BFGS: 193 16:48:55 -2170.009478 18.6009 BFGS: 194 16:48:56 -2170.401744 17.9676 BFGS: 195 16:48:56 -2170.906218 17.9066 BFGS: 196 16:48:56 -2171.400324 17.8463 BFGS: 197 16:48:56 -2171.880139 17.7864 BFGS: 198 16:48:56 -2172.349863 18.3657 BFGS: 199 16:48:56 -2172.667933 17.6701 BFGS: 200 16:48:56 -2173.115168 17.6100 BFGS: 201 16:48:56 -2173.545721 17.5504 BFGS: 202 16:48:56 -2173.952827 18.0601 BFGS: 203 16:48:56 -2174.241851 17.4347 BFGS: 204 16:48:56 -2174.630235 18.0096 BFGS: 205 16:48:56 -2174.879554 17.3187 BFGS: 206 16:48:57 -2175.241746 17.8251 BFGS: 207 16:48:57 -2175.467920 17.2029 BFGS: 208 16:48:57 -2175.793383 17.1437 BFGS: 209 16:48:57 -2176.088691 17.0854 BFGS: 210 16:48:57 -2176.367795 17.0276 BFGS: 211 16:48:57 -2176.632132 17.5327 BFGS: 212 16:48:57 -2176.765580 16.9154 BFGS: 213 16:48:57 -2177.001341 17.4191 BFGS: 214 16:48:57 -2177.108375 16.8033 BFGS: 215 16:48:57 -2177.306025 16.7461 BFGS: 216 16:48:57 -2177.470035 16.6899 BFGS: 217 16:48:58 -2177.612713 16.6342 BFGS: 218 16:48:58 -2177.724870 16.5793 BFGS: 219 16:48:58 -2177.819706 16.5245 BFGS: 220 16:48:58 -2177.889675 16.4704 BFGS: 221 16:48:58 -2177.931500 16.4168 BFGS: 222 16:48:58 -2177.951419 16.3650 BFGS: 223 16:48:58 -2177.955634 16.8824 BFGS: 224 16:48:58 -2177.859676 16.2882 BFGS: 225 16:48:58 -2177.837053 16.2512 BFGS: 226 16:48:58 -2177.783042 16.2139 BFGS: 227 16:48:58 -2177.719220 16.1760 BFGS: 228 16:48:58 -2177.624405 16.1382 BFGS: 229 16:48:58 -2177.502963 16.1002 BFGS: 230 16:48:58 -2177.363867 16.0621 BFGS: 231 16:48:58 -2177.213636 16.0238 BFGS: 232 16:48:59 -2177.047820 16.5348 BFGS: 233 16:48:59 -2176.787195 15.9466 BFGS: 234 16:48:59 -2176.597067 15.9093 BFGS: 235 16:48:59 -2176.389749 15.8715 BFGS: 236 16:48:59 -2176.150509 15.8337 BFGS: 237 16:48:59 -2175.897568 15.7955 BFGS: 238 16:48:59 -2175.623814 15.7573 BFGS: 239 16:48:59 -2175.335634 15.7186 BFGS: 240 16:48:59 -2175.036894 15.6797 BFGS: 241 16:48:59 -2174.717414 15.6409 BFGS: 242 16:48:59 -2174.388901 15.6019 BFGS: 243 16:48:59 -2174.035442 15.5628 BFGS: 244 16:49:00 -2173.671469 15.5237 BFGS: 245 16:49:00 -2173.297609 15.4844 BFGS: 246 16:49:00 -2172.916913 15.4450 BFGS: 247 16:49:00 -2172.524219 15.4054 BFGS: 248 16:49:00 -2172.123330 15.9049 BFGS: 249 16:49:00 -2171.651629 15.8648 BFGS: 250 16:49:00 -2171.166033 15.8246 BFGS: 251 16:49:00 -2170.668205 15.2473 BFGS: 252 16:49:00 -2170.226280 15.2090 BFGS: 253 16:49:00 -2169.779607 15.1701 BFGS: 254 16:49:00 -2169.319070 15.1309 BFGS: 255 16:49:00 -2168.848159 15.6263 BFGS: 256 16:49:01 -2168.297601 15.0526 BFGS: 257 16:49:01 -2167.803750 15.0145 BFGS: 258 16:49:01 -2167.294185 14.9761 BFGS: 259 16:49:01 -2166.775593 14.9372 BFGS: 260 16:49:01 -2166.243839 14.8981 BFGS: 261 16:49:01 -2165.699525 14.8588 BFGS: 262 16:49:01 -2165.143718 14.8195 BFGS: 263 16:49:01 -2164.576704 14.7800 BFGS: 264 16:49:01 -2163.999044 14.7405 BFGS: 265 16:49:01 -2163.411174 14.7009 BFGS: 266 16:49:01 -2162.813296 14.6613 BFGS: 267 16:49:01 -2162.194911 14.6218 BFGS: 268 16:49:02 -2161.567335 14.5824 BFGS: 269 16:49:02 -2160.944437 15.0690 BFGS: 270 16:49:02 -2160.255597 14.5039 BFGS: 271 16:49:02 -2159.612597 14.4659 BFGS: 272 16:49:02 -2158.956760 14.4277 BFGS: 273 16:49:02 -2158.286420 14.3895 BFGS: 274 16:49:02 -2157.613546 14.3509 BFGS: 275 16:49:02 -2156.924601 14.3123 BFGS: 276 16:49:02 -2156.220048 14.2740 BFGS: 277 16:49:02 -2155.516904 14.2353 BFGS: 278 16:49:02 -2154.804317 14.1967 BFGS: 279 16:49:03 -2154.084366 14.1582 BFGS: 280 16:49:03 -2153.354702 14.1199 BFGS: 281 16:49:03 -2152.610317 14.0818 BFGS: 282 16:49:03 -2151.859930 14.0441 BFGS: 283 16:49:03 -2151.114063 14.0064 BFGS: 284 16:49:03 -2150.362480 13.9688 BFGS: 285 16:49:03 -2149.605305 13.9315 BFGS: 286 16:49:03 -2148.834058 14.4116 BFGS: 287 16:49:03 -2148.016948 13.8587 BFGS: 288 16:49:03 -2147.244181 13.8362 BFGS: 289 16:49:03 -2146.462447 13.8173 BFGS: 290 16:49:03 -2145.672552 13.7987 BFGS: 291 16:49:03 -2144.875370 13.7802 BFGS: 292 16:49:03 -2144.071591 13.7618 BFGS: 293 16:49:03 -2143.258762 14.2587 BFGS: 294 16:49:03 -2142.393413 13.7245 BFGS: 295 16:49:03 -2141.572287 13.7055 BFGS: 296 16:49:04 -2140.742463 13.6867 BFGS: 297 16:49:04 -2139.899500 13.6681 BFGS: 298 16:49:04 -2139.055388 13.6496 BFGS: 299 16:49:04 -2138.205338 13.6312 BFGS: 300 16:49:04 -2137.338807 13.6132 BFGS: 301 16:49:04 -2136.473093 13.5951 BFGS: 302 16:49:04 -2135.597423 13.5769 BFGS: 303 16:49:04 -2134.728355 13.5586 BFGS: 304 16:49:04 -2133.855329 13.5403 BFGS: 305 16:49:04 -2132.978886 13.5220 BFGS: 306 16:49:04 -2132.098894 13.5038 BFGS: 307 16:49:04 -2131.215832 13.4855 BFGS: 308 16:49:04 -2130.324150 13.4673 BFGS: 309 16:49:04 -2129.429760 13.4490 BFGS: 310 16:49:05 -2128.531072 14.0876 BFGS: 311 16:49:05 -2127.575961 13.4116 BFGS: 312 16:49:05 -2126.676260 14.0457 BFGS: 313 16:49:05 -2125.707089 13.3721 BFGS: 314 16:49:05 -2124.795857 13.3517 BFGS: 315 16:49:05 -2123.870466 13.3316 BFGS: 316 16:49:05 -2122.938141 13.3117 BFGS: 317 16:49:05 -2122.005890 13.2916 BFGS: 318 16:49:05 -2121.069109 13.2716 BFGS: 319 16:49:05 -2120.114762 13.2518 BFGS: 320 16:49:05 -2119.165513 13.2319 BFGS: 321 16:49:05 -2118.219211 13.2118 BFGS: 322 16:49:05 -2117.270773 13.1917 BFGS: 323 16:49:05 -2116.326767 13.8089 BFGS: 324 16:49:05 -2115.321212 13.1506 BFGS: 325 16:49:05 -2114.367001 13.1294 BFGS: 326 16:49:05 -2113.402673 13.1083 BFGS: 327 16:49:05 -2112.422504 13.0875 BFGS: 328 16:49:06 -2111.457347 13.0664 BFGS: 329 16:49:06 -2110.488880 13.0452 BFGS: 330 16:49:06 -2109.523395 13.6515 BFGS: 331 16:49:06 -2108.501630 13.0023 BFGS: 332 16:49:06 -2107.515531 12.9805 BFGS: 333 16:49:06 -2106.534223 12.9585 BFGS: 334 16:49:06 -2105.555416 12.9365 BFGS: 335 16:49:06 -2104.574497 12.9145 BFGS: 336 16:49:06 -2103.586508 12.8925 BFGS: 337 16:49:06 -2102.602792 12.8703 BFGS: 338 16:49:06 -2101.618233 12.8481 BFGS: 339 16:49:06 -2100.627639 12.8260 BFGS: 340 16:49:06 -2099.631314 12.8037 BFGS: 341 16:49:06 -2098.640147 12.7813 BFGS: 342 16:49:06 -2097.649084 12.7589 BFGS: 343 16:49:06 -2096.662630 12.5801 BFGS: 344 16:49:06 -2095.683019 12.5576 BFGS: 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9934 16:53:34 -1108.080901 0.0000 BFGS: 9935 16:53:34 -1108.080902 0.0000 BFGS: 9936 16:53:34 -1108.080901 0.0000 BFGS: 9937 16:53:34 -1108.080900 0.0000 BFGS: 9938 16:53:34 -1108.080901 0.0000 BFGS: 9939 16:53:34 -1108.080903 0.0000 BFGS: 9940 16:53:34 -1108.080901 0.0000 BFGS: 9941 16:53:34 -1108.080900 0.0000 BFGS: 9942 16:53:34 -1108.080901 0.0000 BFGS: 9943 16:53:34 -1108.080902 0.0000 BFGS: 9944 16:53:34 -1108.080901 0.0000 BFGS: 9945 16:53:34 -1108.080901 0.0000 BFGS: 9946 16:53:34 -1108.080901 0.0000 BFGS: 9947 16:53:34 -1108.080902 0.0000 BFGS: 9948 16:53:34 -1108.080902 0.0000 BFGS: 9949 16:53:34 -1108.080900 0.0000 BFGS: 9950 16:53:34 -1108.080901 0.0000 BFGS: 9951 16:53:34 -1108.080902 0.0000 BFGS: 9952 16:53:34 -1108.080901 0.0000 BFGS: 9953 16:53:34 -1108.080901 0.0000 BFGS: 9954 16:53:34 -1108.080901 0.0000 BFGS: 9955 16:53:34 -1108.080902 0.0000 BFGS: 9956 16:53:34 -1108.080901 0.0000 BFGS: 9957 16:53:34 -1108.080901 0.0000 BFGS: 9958 16:53:34 -1108.080901 0.0000 BFGS: 9959 16:53:34 -1108.080902 0.0000 BFGS: 9960 16:53:35 -1108.080901 0.0000 BFGS: 9961 16:53:35 -1108.080900 0.0000 BFGS: 9962 16:53:35 -1108.080901 0.0000 BFGS: 9963 16:53:35 -1108.080902 0.0000 BFGS: 9964 16:53:35 -1108.080901 0.0000 BFGS: 9965 16:53:35 -1108.080901 0.0000 BFGS: 9966 16:53:35 -1108.080901 0.0000 BFGS: 9967 16:53:35 -1108.080903 0.0000 BFGS: 9968 16:53:35 -1108.080902 0.0000 BFGS: 9969 16:53:35 -1108.080900 0.0000 BFGS: 9970 16:53:35 -1108.080901 0.0000 BFGS: 9971 16:53:35 -1108.080903 0.0000 BFGS: 9972 16:53:35 -1108.080901 0.0000 BFGS: 9973 16:53:35 -1108.080900 0.0000 BFGS: 9974 16:53:35 -1108.080901 0.0000 BFGS: 9975 16:53:35 -1108.080903 0.0000 BFGS: 9976 16:53:35 -1108.080901 0.0000 BFGS: 9977 16:53:35 -1108.080901 0.0000 BFGS: 9978 16:53:35 -1108.080901 0.0000 BFGS: 9979 16:53:35 -1108.080902 0.0000 BFGS: 9980 16:53:35 -1108.080902 0.0000 BFGS: 9981 16:53:35 -1108.080900 0.0000 BFGS: 9982 16:53:35 -1108.080901 0.0000 BFGS: 9983 16:53:35 -1108.080903 0.0000 BFGS: 9984 16:53:35 -1108.080901 0.0000 BFGS: 9985 16:53:35 -1108.080900 0.0000 BFGS: 9986 16:53:35 -1108.080901 0.0000 BFGS: 9987 16:53:35 -1108.080903 0.0000 BFGS: 9988 16:53:35 -1108.080902 0.0000 BFGS: 9989 16:53:35 -1108.080901 0.0000 BFGS: 9990 16:53:35 -1108.080901 0.0000 BFGS: 9991 16:53:35 -1108.080903 0.0000 BFGS: 9992 16:53:35 -1108.080901 0.0000 BFGS: 9993 16:53:35 -1108.080900 0.0000 BFGS: 9994 16:53:35 -1108.080901 0.0000 BFGS: 9995 16:53:35 -1108.080903 0.0000 BFGS: 9996 16:53:35 -1108.080901 0.0000 BFGS: 9997 16:53:35 -1108.080900 0.0000 BFGS: 9998 16:53:36 -1108.080901 0.0000 BFGS: 9999 16:53:36 -1108.080902 0.0000 BFGS: 10000 16:53:36 -1108.080901 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.654293797818163e-08 eV/Angstrom Maximum stress component: 9.51151654507299e-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'] basis = [[5.08296706e-33 4.50326402e-01 2.50000000e-01] [0.00000000e+00 5.49673598e-01 7.50000000e-01] [5.00000000e-01 9.50326402e-01 2.50000000e-01] [5.00000000e-01 4.96735977e-02 7.50000000e-01] [3.83145530e-01 1.38122874e-16 2.07751244e-32] [6.16854470e-01 1.38122874e-16 5.00000000e-01] [8.83145530e-01 5.00000000e-01 2.07599328e-32] [1.16854470e-01 5.00000000e-01 5.00000000e-01] [6.16854470e-01 1.38122874e-16 1.00133024e-32] [3.83145530e-01 1.38122874e-16 5.00000000e-01] [1.16854470e-01 5.00000000e-01 0.00000000e+00] [8.83145530e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.84111146e-01 4.39875849e-01] [1.46705682e-36 7.15888854e-01 9.39875849e-01] [6.77226566e-37 2.84111146e-01 6.01241506e-02] [0.00000000e+00 7.15888854e-01 5.60124151e-01] [5.00000000e-01 7.84111146e-01 4.39875849e-01] [5.00000000e-01 2.15888854e-01 9.39875849e-01] [5.00000000e-01 7.84111146e-01 6.01241506e-02] [5.00000000e-01 2.15888854e-01 5.60124151e-01] [5.19172230e-36 8.70624756e-01 3.55288644e-01] [2.90072789e-36 1.29375244e-01 8.55288644e-01] [0.00000000e+00 8.70624756e-01 1.44711356e-01] [0.00000000e+00 1.29375244e-01 6.44711356e-01] [5.00000000e-01 3.70624756e-01 3.55288644e-01] [5.00000000e-01 6.29375244e-01 8.55288644e-01] [5.00000000e-01 3.70624756e-01 1.44711356e-01] [5.00000000e-01 6.29375244e-01 6.44711356e-01] [1.35408745e-01 2.36849207e-01 2.50000000e-01] [8.64591255e-01 7.63150793e-01 7.50000000e-01] [8.64591255e-01 2.36849207e-01 2.50000000e-01] [1.35408745e-01 7.63150793e-01 7.50000000e-01] [6.35408745e-01 7.36849207e-01 2.50000000e-01] [3.64591255e-01 2.63150793e-01 7.50000000e-01] [3.64591255e-01 7.36849207e-01 2.50000000e-01] [6.35408745e-01 2.63150793e-01 7.50000000e-01] [2.57482416e-01 9.61647035e-01 2.50000000e-01] [7.42517584e-01 3.83529652e-02 7.50000000e-01] [7.42517584e-01 9.61647035e-01 2.50000000e-01] [2.57482416e-01 3.83529652e-02 7.50000000e-01] [7.57482416e-01 4.61647035e-01 2.50000000e-01] [2.42517584e-01 5.38352965e-01 7.50000000e-01] [2.42517584e-01 4.61647035e-01 2.50000000e-01] [7.57482416e-01 5.38352965e-01 7.50000000e-01] [7.64920459e-01 1.62432895e-01 5.71595795e-01] [2.35079541e-01 8.37567105e-01 7.15957953e-02] [2.35079541e-01 1.62432895e-01 9.28404205e-01] [7.64920459e-01 8.37567105e-01 4.28404205e-01] [2.64920459e-01 6.62432895e-01 5.71595795e-01] [7.35079541e-01 3.37567105e-01 7.15957953e-02] [7.35079541e-01 6.62432895e-01 9.28404205e-01] [2.64920459e-01 3.37567105e-01 4.28404205e-01] [2.35079541e-01 8.37567105e-01 4.28404205e-01] [7.64920459e-01 1.62432895e-01 9.28404205e-01] [7.64920459e-01 8.37567105e-01 7.15957953e-02] [2.35079541e-01 1.62432895e-01 5.71595795e-01] [7.35079541e-01 3.37567105e-01 4.28404205e-01] [2.64920459e-01 6.62432895e-01 9.28404205e-01] [2.64920459e-01 3.37567105e-01 7.15957953e-02] [7.35079541e-01 6.62432895e-01 5.71595795e-01] [8.74493949e-01 3.40854591e-01 6.47482099e-01] [1.25506051e-01 6.59145409e-01 1.47482099e-01] [1.25506051e-01 3.40854591e-01 8.52517901e-01] [8.74493949e-01 6.59145409e-01 3.52517901e-01] [3.74493949e-01 8.40854591e-01 6.47482099e-01] [6.25506051e-01 1.59145409e-01 1.47482099e-01] [6.25506051e-01 8.40854591e-01 8.52517901e-01] [3.74493949e-01 1.59145409e-01 3.52517901e-01] [1.25506051e-01 6.59145409e-01 3.52517901e-01] [8.74493949e-01 3.40854591e-01 8.52517901e-01] [8.74493949e-01 6.59145409e-01 1.47482099e-01] [1.25506051e-01 3.40854591e-01 6.47482099e-01] [6.25506051e-01 1.59145409e-01 3.52517901e-01] [3.74493949e-01 8.40854591e-01 8.52517901e-01] [3.74493949e-01 1.59145409e-01 1.47482099e-01] [6.25506051e-01 8.40854591e-01 6.47482099e-01] [8.85418143e-01 9.32210437e-01 6.05902471e-01] [1.14581857e-01 6.77895630e-02 1.05902471e-01] [1.14581857e-01 9.32210437e-01 8.94097529e-01] [8.85418143e-01 6.77895630e-02 3.94097529e-01] [3.85418143e-01 4.32210437e-01 6.05902471e-01] [6.14581857e-01 5.67789563e-01 1.05902471e-01] [6.14581857e-01 4.32210437e-01 8.94097529e-01] [3.85418143e-01 5.67789563e-01 3.94097529e-01] [1.14581857e-01 6.77895630e-02 3.94097529e-01] [8.85418143e-01 9.32210437e-01 8.94097529e-01] [8.85418143e-01 6.77895630e-02 1.05902471e-01] [1.14581857e-01 9.32210437e-01 6.05902471e-01] [6.14581857e-01 5.67789563e-01 3.94097529e-01] [3.85418143e-01 4.32210437e-01 8.94097529e-01] [3.85418143e-01 5.67789563e-01 1.05902471e-01] [6.14581857e-01 4.32210437e-01 6.05902471e-01]] cellpar = Cell([[26.45997837626856, -4.13048222032408e-36, 0.0], [1.0728091963367033e-35, 29.84931175649771, 0.0], [0.0, 0.0, 28.68334822098027]]) forces = [[ 1.63072207e-31 -1.23583656e-11 0.00000000e+00] [-3.26144414e-31 1.23583656e-11 0.00000000e+00] [-4.44169983e-48 -1.23583656e-11 0.00000000e+00] [-6.52288828e-31 1.23583656e-11 0.00000000e+00] [ 3.01986596e-09 -4.71410161e-46 2.12129738e-30] [-3.01986596e-09 -1.83960587e-31 0.00000000e+00] [ 3.01986596e-09 -4.71410161e-46 -1.41419825e-30] [-3.01986596e-09 3.67921173e-31 0.00000000e+00] [-3.01986596e-09 4.71410161e-46 7.07099126e-31] [ 3.01986596e-09 1.83960587e-31 -2.82839651e-30] [-3.01986596e-09 4.71410161e-46 0.00000000e+00] [ 3.01986596e-09 -3.67921173e-31 -1.41419825e-30] [-4.07680517e-32 7.30715425e-09 9.86058445e-09] [-8.15361035e-32 -7.30715425e-09 9.86058445e-09] [-8.15361035e-32 7.30715425e-09 -9.86058445e-09] [ 2.44608310e-31 -7.30715425e-09 -9.86058445e-09] [ 2.62625227e-45 7.30715425e-09 9.86058445e-09] [-2.62625227e-45 -7.30715425e-09 9.86058445e-09] [ 2.62625227e-45 7.30715425e-09 -9.86058445e-09] [-2.62625227e-45 -7.30715425e-09 -9.86058445e-09] [ 1.10953916e-46 3.08712680e-10 -1.24546823e-11] [-1.10953916e-46 -3.08712680e-10 -1.24546823e-11] [ 1.10953916e-46 3.08712680e-10 1.24546823e-11] [-1.10953916e-46 -3.08712680e-10 1.24546823e-11] [ 1.10953916e-46 3.08712680e-10 -1.24546822e-11] [-1.10953916e-46 -3.08712680e-10 -1.24546823e-11] [ 1.10953916e-46 3.08712680e-10 1.24546822e-11] [-1.10953916e-46 -3.08712680e-10 1.24546822e-11] [ 3.56630026e-09 -4.09825073e-09 1.89810476e-22] [-3.56630026e-09 4.09825073e-09 -1.89810476e-22] [-3.56630026e-09 -4.09825073e-09 9.49052382e-23] [ 3.56630026e-09 4.09825073e-09 -9.49052382e-23] [ 3.56630026e-09 -4.09825073e-09 1.89810476e-22] [-3.56630026e-09 4.09825073e-09 -1.89810476e-22] [-3.56630026e-09 -4.09825073e-09 0.00000000e+00] [ 3.56630026e-09 4.09825073e-09 0.00000000e+00] [ 1.12033425e-08 3.65429380e-08 0.00000000e+00] [-1.12033425e-08 -3.65429380e-08 0.00000000e+00] [-1.12033425e-08 3.65429380e-08 9.49052382e-23] [ 1.12033425e-08 -3.65429380e-08 -9.49052382e-23] [ 1.12033425e-08 3.65429380e-08 0.00000000e+00] [-1.12033425e-08 -3.65429380e-08 0.00000000e+00] [-1.12033425e-08 3.65429380e-08 1.89810476e-22] [ 1.12033425e-08 -3.65429380e-08 -1.89810476e-22] [-2.40241502e-09 6.43030108e-09 -2.11878387e-08] [ 2.40241502e-09 -6.43030108e-09 -2.11878387e-08] [ 2.40241502e-09 6.43030108e-09 2.11878387e-08] [-2.40241502e-09 -6.43030108e-09 2.11878387e-08] [-2.40241502e-09 6.43030108e-09 -2.11878387e-08] [ 2.40241502e-09 -6.43030108e-09 -2.11878387e-08] [ 2.40241502e-09 6.43030108e-09 2.11878387e-08] [-2.40241502e-09 -6.43030108e-09 2.11878387e-08] [ 2.40241502e-09 -6.43030108e-09 2.11878387e-08] [-2.40241502e-09 6.43030108e-09 2.11878387e-08] [-2.40241502e-09 -6.43030108e-09 -2.11878387e-08] [ 2.40241502e-09 6.43030108e-09 -2.11878387e-08] [ 2.40241502e-09 -6.43030108e-09 2.11878387e-08] [-2.40241502e-09 6.43030108e-09 2.11878387e-08] [-2.40241502e-09 -6.43030108e-09 -2.11878387e-08] [ 2.40241502e-09 6.43030108e-09 -2.11878387e-08] [ 3.30158152e-10 7.36829325e-09 1.01606605e-08] [-3.30158152e-10 -7.36829325e-09 1.01606605e-08] [-3.30158152e-10 7.36829325e-09 -1.01606605e-08] [ 3.30158152e-10 -7.36829325e-09 -1.01606605e-08] [ 3.30158152e-10 7.36829325e-09 1.01606605e-08] [-3.30158152e-10 -7.36829325e-09 1.01606605e-08] [-3.30158152e-10 7.36829325e-09 -1.01606605e-08] [ 3.30158152e-10 -7.36829325e-09 -1.01606605e-08] [-3.30158152e-10 -7.36829325e-09 -1.01606605e-08] [ 3.30158152e-10 7.36829325e-09 -1.01606605e-08] [ 3.30158152e-10 -7.36829325e-09 1.01606605e-08] [-3.30158152e-10 7.36829325e-09 1.01606605e-08] [-3.30158152e-10 -7.36829325e-09 -1.01606605e-08] [ 3.30158152e-10 7.36829325e-09 -1.01606605e-08] [ 3.30158152e-10 -7.36829325e-09 1.01606605e-08] [-3.30158152e-10 7.36829325e-09 1.01606605e-08] [-9.41467761e-10 -1.23795328e-09 4.73076026e-10] [ 9.41467761e-10 1.23795328e-09 4.73076026e-10] [ 9.41467761e-10 -1.23795328e-09 -4.73076026e-10] [-9.41467761e-10 1.23795328e-09 -4.73076026e-10] [-9.41467761e-10 -1.23795328e-09 4.73076026e-10] [ 9.41467761e-10 1.23795328e-09 4.73076026e-10] [ 9.41467761e-10 -1.23795328e-09 -4.73076026e-10] [-9.41467761e-10 1.23795328e-09 -4.73076026e-10] [ 9.41467761e-10 1.23795328e-09 -4.73076026e-10] [-9.41467761e-10 -1.23795328e-09 -4.73076026e-10] [-9.41467761e-10 1.23795328e-09 4.73076026e-10] [ 9.41467761e-10 -1.23795328e-09 4.73076026e-10] [ 9.41467761e-10 1.23795328e-09 -4.73076026e-10] [-9.41467761e-10 -1.23795328e-09 -4.73076026e-10] [-9.41467761e-10 1.23795328e-09 4.73076026e-10] [ 9.41467761e-10 -1.23795328e-09 4.73076026e-10]] stress = [-6.56960214e-13 -3.73873159e-11 -9.51151655e-11 0.00000000e+00 0.00000000e+00 1.56061815e-35] energy per atom = -12.044357618303376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0