element(s): ['Cl', 'Si'] AFLOW prototype label: A8B3_cF176_219_eh_abe Parameter names: ['a', '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: ['18.5328', '0.93662936', '0.1764383', '0.41028858', '0.23418412', '0.3605637'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.93662936 0.93662936 0.93662936] [0.41028858 0.23418412 0.3605637 ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.1764383 0.1764383 0.1764383 ]] spacegroup = 219 cell = [[18.5328, 0, 0], [0, 18.5328, 0], [0, 0, 18.5328]] ========================================= Step Time Energy fmax BFGS: 0 17:56:27 -743.829365 12.1604 BFGS: 1 17:56:28 -773.549593 7.2323 BFGS: 2 17:56:30 -785.543961 4.8880 BFGS: 3 17:56:32 -792.502703 2.2726 BFGS: 4 17:56:36 -795.771591 1.7919 BFGS: 5 17:57:04 -796.494729 1.6414 BFGS: 6 17:57:27 -797.291389 1.4061 BFGS: 7 17:57:51 -797.918911 1.2239 BFGS: 8 17:58:01 -798.527402 1.0857 BFGS: 9 17:58:13 -799.162797 1.0293 BFGS: 10 17:58:30 -799.825385 1.2390 BFGS: 11 17:58:40 -800.926344 1.1624 BFGS: 12 17:59:02 -802.475104 1.6010 BFGS: 13 17:59:16 -804.281330 1.2562 BFGS: 14 17:59:31 -805.838374 1.3521 BFGS: 15 17:59:36 -807.409797 1.4653 BFGS: 16 17:59:37 -808.661490 1.6043 BFGS: 17 17:59:44 -811.070791 1.6455 BFGS: 18 18:00:01 -813.257484 1.6853 BFGS: 19 18:00:06 -815.446410 1.7219 BFGS: 20 18:00:15 -817.964390 1.6632 BFGS: 21 18:00:20 -820.848910 1.6542 BFGS: 22 18:00:25 -825.481824 1.7939 BFGS: 23 18:00:30 -830.781782 3.0600 BFGS: 24 18:00:38 -836.061036 2.3330 BFGS: 25 18:00:48 -841.283468 2.1824 BFGS: 26 18:00:59 -846.643622 2.1700 BFGS: 27 18:01:12 -852.488522 2.2240 BFGS: 28 18:01:21 -859.149748 2.3904 BFGS: 29 18:01:36 -866.966354 2.5995 BFGS: 30 18:01:46 -876.317780 2.8521 BFGS: 31 18:01:51 -887.662899 3.1560 BFGS: 32 18:02:00 -901.591890 3.5266 BFGS: 33 18:02:07 -918.902858 3.9873 BFGS: 34 18:02:13 -939.788929 4.5485 BFGS: 35 18:02:24 -963.583536 5.1981 BFGS: 36 18:02:31 -990.734185 5.9521 BFGS: 37 18:02:38 -1021.777854 6.8289 BFGS: 38 18:02:45 -1057.313779 7.8350 BFGS: 39 18:02:52 -1097.962123 8.9672 BFGS: 40 18:02:57 -1144.296559 10.2020 BFGS: 41 18:03:02 -1196.615918 11.4417 BFGS: 42 18:03:10 -1254.531696 12.4874 BFGS: 43 18:03:14 -1316.185751 12.9094 BFGS: 44 18:03:19 -1376.806034 11.9308 BFGS: 45 18:03:22 -1427.159996 8.6288 BFGS: 46 18:03:26 -1458.630104 5.1252 BFGS: 47 18:03:36 -1481.416450 5.7311 BFGS: 48 18:03:43 -1505.131483 7.6904 BFGS: 49 18:03:46 -1536.371638 7.9703 BFGS: 50 18:03:50 -1571.899509 8.5255 BFGS: 51 18:03:55 -1611.877986 9.1759 BFGS: 52 18:04:06 -1656.663850 10.1166 BFGS: 53 18:04:12 -1706.553626 11.0714 BFGS: 54 18:04:21 -1761.551679 12.0402 BFGS: 55 18:04:29 -1820.908936 12.7757 BFGS: 56 18:04:37 -1883.034461 13.0154 BFGS: 57 18:04:42 -1943.906682 12.2396 BFGS: 58 18:04:51 -1998.254229 10.1265 BFGS: 59 18:05:01 -2035.336569 6.3281 BFGS: 60 18:05:09 -2057.672474 3.9795 BFGS: 61 18:05:12 -2063.389793 2.8118 BFGS: 62 18:05:19 -2066.037421 3.8733 BFGS: 63 18:05:34 -2068.381888 3.5227 BFGS: 64 18:05:40 -2069.903914 1.3184 BFGS: 65 18:05:49 -2070.281272 0.9115 BFGS: 66 18:05:54 -2070.390622 0.7191 BFGS: 67 18:06:03 -2070.418647 0.7511 BFGS: 68 18:06:06 -2070.517908 0.8204 BFGS: 69 18:06:12 -2070.612479 0.8666 BFGS: 70 18:06:18 -2070.708709 0.9002 BFGS: 71 18:06:27 -2070.807129 0.9263 BFGS: 72 18:06:33 -2070.907367 0.9468 BFGS: 73 18:06:41 -2071.009151 0.9647 BFGS: 74 18:06:49 -2071.112261 0.9808 BFGS: 75 18:06:56 -2071.216506 0.9954 BFGS: 76 18:07:08 -2071.321722 1.0090 BFGS: 77 18:07:18 -2071.427765 1.0217 BFGS: 78 18:07:27 -2071.534509 1.0338 BFGS: 79 18:07:34 -2071.641834 1.0454 BFGS: 80 18:07:44 -2071.749628 1.0567 BFGS: 81 18:07:56 -2071.857770 1.0677 BFGS: 82 18:08:02 -2071.966103 1.0786 BFGS: 83 18:08:06 -2072.068461 1.0916 BFGS: 84 18:08:14 -2072.221266 1.2118 BFGS: 85 18:08:23 -2072.348025 1.1904 BFGS: 86 18:08:31 -2072.472840 1.1785 BFGS: 87 18:08:44 -2072.597364 1.1689 BFGS: 88 18:08:49 -2072.721947 1.1660 BFGS: 89 18:08:54 -2072.846867 1.1782 BFGS: 90 18:09:01 -2073.001005 1.1384 BFGS: 91 18:09:05 -2073.151619 1.0796 BFGS: 92 18:09:09 -2073.292455 1.0439 BFGS: 93 18:09:12 -2073.430056 1.0162 BFGS: 94 18:09:16 -2073.566578 0.9916 BFGS: 95 18:09:18 -2073.703284 0.9665 BFGS: 96 18:09:20 -2073.839749 0.9429 BFGS: 97 18:09:23 -2073.976147 0.9204 BFGS: 98 18:09:28 -2074.113014 0.8989 BFGS: 99 18:09:32 -2074.249283 0.8793 BFGS: 100 18:09:47 -2074.385330 0.8613 BFGS: 101 18:10:00 -2074.521181 0.8448 BFGS: 102 18:10:07 -2074.656917 0.8298 BFGS: 103 18:10:10 -2074.792603 0.8161 BFGS: 104 18:10:15 -2074.928303 0.8038 BFGS: 105 18:10:21 -2075.064074 0.7926 BFGS: 106 18:10:25 -2075.199967 0.7825 BFGS: 107 18:10:28 -2075.336027 0.7733 BFGS: 108 18:10:34 -2075.472294 0.7650 BFGS: 109 18:10:37 -2075.608801 0.7574 BFGS: 110 18:10:41 -2075.745577 0.7505 BFGS: 111 18:10:44 -2075.882649 0.7442 BFGS: 112 18:10:51 -2076.020039 0.7392 BFGS: 113 18:10:56 -2076.157764 0.7431 BFGS: 114 18:10:59 -2076.295842 0.7469 BFGS: 115 18:11:02 -2076.434286 0.7506 BFGS: 116 18:11:03 -2076.573110 0.7543 BFGS: 117 18:11:09 -2076.712324 0.7579 BFGS: 118 18:11:11 -2076.851938 0.7615 BFGS: 119 18:11:17 -2076.991960 0.7651 BFGS: 120 18:11:24 -2077.132399 0.7687 BFGS: 121 18:11:29 -2077.273260 0.7722 BFGS: 122 18:11:33 -2077.414551 0.7758 BFGS: 123 18:11:35 -2077.556276 0.7793 BFGS: 124 18:11:40 -2077.698441 0.7828 BFGS: 125 18:11:42 -2077.841050 0.7863 BFGS: 126 18:11:45 -2077.984108 0.7897 BFGS: 127 18:11:50 -2078.127619 0.7932 BFGS: 128 18:11:57 -2078.271586 0.7967 BFGS: 129 18:11:59 -2078.416013 0.8002 BFGS: 130 18:12:09 -2078.560903 0.8037 BFGS: 131 18:12:16 -2078.706259 0.8072 BFGS: 132 18:12:22 -2078.852085 0.8107 BFGS: 133 18:12:27 -2078.998383 0.8142 BFGS: 134 18:12:30 -2079.145155 0.8177 BFGS: 135 18:12:37 -2079.292405 0.8212 BFGS: 136 18:12:46 -2079.440135 0.8247 BFGS: 137 18:12:52 -2079.588348 0.8282 BFGS: 138 18:12:57 -2079.737045 0.8318 BFGS: 139 18:13:05 -2079.886230 0.8353 BFGS: 140 18:13:12 -2080.035904 0.8389 BFGS: 141 18:13:19 -2080.186070 0.8424 BFGS: 142 18:13:29 -2080.336730 0.8460 BFGS: 143 18:13:31 -2080.487887 0.8496 BFGS: 144 18:13:36 -2080.639543 0.8532 BFGS: 145 18:13:42 -2080.791906 0.8603 BFGS: 146 18:13:47 -2080.945762 0.8646 BFGS: 147 18:13:49 -2081.099518 0.8682 BFGS: 148 18:13:55 -2081.253803 0.8719 BFGS: 149 18:14:01 -2081.408590 0.8756 BFGS: 150 18:14:06 -2081.563888 0.8793 BFGS: 151 18:14:10 -2081.719698 0.8830 BFGS: 152 18:14:14 -2081.876024 0.8867 BFGS: 153 18:14:23 -2082.032867 0.8904 BFGS: 154 18:14:28 -2082.190230 0.8941 BFGS: 155 18:14:33 -2082.348116 0.8979 BFGS: 156 18:14:38 -2082.506526 0.9016 BFGS: 157 18:14:40 -2082.665463 0.9054 BFGS: 158 18:14:43 -2082.824930 0.9092 BFGS: 159 18:14:50 -2082.984929 0.9130 BFGS: 160 18:14:53 -2083.145462 0.9168 BFGS: 161 18:14:57 -2083.306530 0.9206 BFGS: 162 18:15:06 -2083.468138 0.9245 BFGS: 163 18:15:11 -2083.630286 0.9283 BFGS: 164 18:15:20 -2083.792978 0.9322 BFGS: 165 18:15:24 -2083.956215 0.9360 BFGS: 166 18:15:27 -2084.119999 0.9399 BFGS: 167 18:15:37 -2084.284334 0.9438 BFGS: 168 18:15:44 -2084.449221 0.9477 BFGS: 169 18:15:47 -2084.614663 0.9517 BFGS: 170 18:15:50 -2084.780661 0.9556 BFGS: 171 18:15:53 -2084.947219 0.9595 BFGS: 172 18:15:57 -2085.114338 0.9635 BFGS: 173 18:16:02 -2085.282022 0.9675 BFGS: 174 18:16:10 -2085.450271 0.9715 BFGS: 175 18:16:12 -2085.619089 0.9755 BFGS: 176 18:16:14 -2085.788478 0.9795 BFGS: 177 18:16:16 -2085.958440 0.9836 BFGS: 178 18:16:22 -2086.128978 0.9876 BFGS: 179 18:16:28 -2086.300094 0.9917 BFGS: 180 18:16:30 -2086.471791 0.9958 BFGS: 181 18:16:32 -2086.644070 0.9999 BFGS: 182 18:16:35 -2086.816935 1.0040 BFGS: 183 18:16:38 -2086.990387 1.0081 BFGS: 184 18:16:40 -2087.164905 1.0165 BFGS: 185 18:16:45 -2087.340367 1.0209 BFGS: 186 18:16:51 -2087.516201 1.0251 BFGS: 187 18:16:52 -2087.692635 1.0293 BFGS: 188 18:16:54 -2087.869670 1.0335 BFGS: 189 18:16:56 -2088.047309 1.0378 BFGS: 190 18:16:57 -2088.225555 1.0420 BFGS: 191 18:16:59 -2088.404410 1.0463 BFGS: 192 18:17:00 -2088.583876 1.0505 BFGS: 193 18:17:02 -2088.763956 1.0548 BFGS: 194 18:17:04 -2088.944652 1.0591 BFGS: 195 18:17:05 -2089.125968 1.0635 BFGS: 196 18:17:06 -2089.307906 1.0678 BFGS: 197 18:17:08 -2089.490467 1.0722 BFGS: 198 18:17:10 -2089.673656 1.0765 BFGS: 199 18:17:12 -2089.857474 1.0809 BFGS: 200 18:17:14 -2090.041924 1.0853 BFGS: 201 18:17:14 -2090.227009 1.0898 BFGS: 202 18:17:16 -2090.412731 1.0942 BFGS: 203 18:17:19 -2090.599094 1.0987 BFGS: 204 18:17:22 -2090.786155 1.1045 BFGS: 205 18:17:23 -2090.974261 1.1093 BFGS: 206 18:17:25 -2091.162742 1.1139 BFGS: 207 18:17:26 -2091.351898 1.1184 BFGS: 208 18:17:28 -2091.541712 1.1229 BFGS: 209 18:17:31 -2091.732506 1.1317 BFGS: 210 18:17:35 -2091.924665 1.1367 BFGS: 211 18:17:44 -2092.117081 1.1414 BFGS: 212 18:17:47 -2092.310186 1.1460 BFGS: 213 18:17:49 -2092.503964 1.1507 BFGS: 214 18:17:55 -2092.698683 1.1596 BFGS: 215 18:18:00 -2092.894495 1.1643 BFGS: 216 18:18:03 -2093.090992 1.1690 BFGS: 217 18:18:07 -2093.288142 1.1737 BFGS: 218 18:18:10 -2093.485971 1.1785 BFGS: 219 18:18:13 -2093.684498 1.1846 BFGS: 220 18:18:15 -2093.883818 1.1893 BFGS: 221 18:18:18 -2094.083964 1.1941 BFGS: 222 18:18:21 -2094.284782 1.1989 BFGS: 223 18:18:23 -2094.486293 1.2038 BFGS: 224 18:18:26 -2094.688505 1.2087 BFGS: 225 18:18:27 -2094.891419 1.2136 BFGS: 226 18:18:29 -2095.095042 1.2185 BFGS: 227 18:18:34 -2095.299374 1.2234 BFGS: 228 18:18:35 -2095.504421 1.2284 BFGS: 229 18:18:38 -2095.710184 1.2333 BFGS: 230 18:18:41 -2095.916668 1.2383 BFGS: 231 18:18:44 -2096.123876 1.2433 BFGS: 232 18:18:48 -2096.331811 1.2484 BFGS: 233 18:18:51 -2096.540476 1.2534 BFGS: 234 18:18:54 -2096.749875 1.2584 BFGS: 235 18:18:57 -2096.960010 1.2635 BFGS: 236 18:18:59 -2097.170885 1.2686 BFGS: 237 18:19:01 -2097.382504 1.2737 BFGS: 238 18:19:03 -2097.594870 1.2789 BFGS: 239 18:19:05 -2097.807985 1.2840 BFGS: 240 18:19:08 -2098.021854 1.2892 BFGS: 241 18:19:10 -2098.236479 1.2944 BFGS: 242 18:19:13 -2098.451864 1.2996 BFGS: 243 18:19:15 -2098.668013 1.3049 BFGS: 244 18:19:17 -2098.884928 1.3101 BFGS: 245 18:19:19 -2099.102614 1.3154 BFGS: 246 18:19:20 -2099.321073 1.3207 BFGS: 247 18:19:23 -2099.540309 1.3260 BFGS: 248 18:19:25 -2099.760325 1.3314 BFGS: 249 18:19:27 -2099.981125 1.3367 BFGS: 250 18:19:28 -2100.202712 1.3421 BFGS: 251 18:19:29 -2100.425091 1.3475 BFGS: 252 18:19:33 -2100.648263 1.3529 BFGS: 253 18:19:36 -2100.872233 1.3584 BFGS: 254 18:19:39 -2101.097005 1.3639 BFGS: 255 18:19:41 -2101.322581 1.3694 BFGS: 256 18:19:43 -2101.548966 1.3749 BFGS: 257 18:19:45 -2101.776163 1.3804 BFGS: 258 18:19:47 -2102.004176 1.3860 BFGS: 259 18:19:48 -2102.233008 1.3916 BFGS: 260 18:19:52 -2102.462663 1.3972 BFGS: 261 18:19:53 -2102.693145 1.4028 BFGS: 262 18:19:55 -2102.924457 1.4085 BFGS: 263 18:20:00 -2103.156603 1.4142 BFGS: 264 18:20:05 -2103.389587 1.4199 BFGS: 265 18:20:09 -2103.623413 1.4256 BFGS: 266 18:20:10 -2103.858125 1.4357 BFGS: 267 18:20:11 -2104.094861 1.4421 BFGS: 268 18:20:13 -2104.332000 1.4481 BFGS: 269 18:20:14 -2104.569968 1.4539 BFGS: 270 18:20:17 -2104.808797 1.4598 BFGS: 271 18:20:18 -2105.048493 1.4657 BFGS: 272 18:20:19 -2105.289059 1.4716 BFGS: 273 18:20:20 -2105.530500 1.4775 BFGS: 274 18:20:23 -2105.772819 1.4835 BFGS: 275 18:20:26 -2106.016021 1.4895 BFGS: 276 18:20:28 -2106.260108 1.4955 BFGS: 277 18:20:29 -2106.505087 1.5015 BFGS: 278 18:20:32 -2106.750959 1.5076 BFGS: 279 18:20:34 -2106.997731 1.5137 BFGS: 280 18:20:35 -2107.245405 1.5198 BFGS: 281 18:20:37 -2107.493985 1.5259 BFGS: 282 18:20:39 -2107.743477 1.5321 BFGS: 283 18:20:41 -2107.993884 1.5383 BFGS: 284 18:20:43 -2108.245211 1.5445 BFGS: 285 18:20:45 -2108.497461 1.5508 BFGS: 286 18:20:46 -2108.750639 1.5570 BFGS: 287 18:20:48 -2109.004749 1.5633 BFGS: 288 18:20:51 -2109.259796 1.5697 BFGS: 289 18:20:55 -2109.515784 1.5760 BFGS: 290 18:20:58 -2109.772717 1.5824 BFGS: 291 18:21:00 -2110.030600 1.5888 BFGS: 292 18:21:02 -2110.289436 1.5953 BFGS: 293 18:21:03 -2110.549232 1.6017 BFGS: 294 18:21:05 -2110.809990 1.6082 BFGS: 295 18:21:07 -2111.071716 1.6148 BFGS: 296 18:21:09 -2111.334414 1.6213 BFGS: 297 18:21:10 -2111.598089 1.6279 BFGS: 298 18:21:12 -2111.862965 1.6397 BFGS: 299 18:21:13 -2112.130139 1.6520 BFGS: 300 18:21:15 -2112.398986 1.6601 BFGS: 301 18:21:16 -2112.668476 1.6671 BFGS: 302 18:21:18 -2112.938917 1.6740 BFGS: 303 18:21:19 -2113.210359 1.6807 BFGS: 304 18:21:21 -2113.482813 1.6876 BFGS: 305 18:21:22 -2113.756828 1.6996 BFGS: 306 18:21:23 -2114.032403 1.7071 BFGS: 307 18:21:25 -2114.308883 1.7142 BFGS: 308 18:21:27 -2114.586374 1.7212 BFGS: 309 18:21:29 -2114.864900 1.7282 BFGS: 310 18:21:29 -2115.144468 1.7352 BFGS: 311 18:21:31 -2115.425086 1.7423 BFGS: 312 18:21:33 -2115.706759 1.7494 BFGS: 313 18:21:34 -2115.989491 1.7565 BFGS: 314 18:21:36 -2116.273288 1.7637 BFGS: 315 18:21:37 -2116.558156 1.7709 BFGS: 316 18:21:39 -2116.844100 1.7781 BFGS: 317 18:21:42 -2117.131124 1.7853 BFGS: 318 18:21:48 -2117.419235 1.7926 BFGS: 319 18:21:55 -2117.708437 1.7999 BFGS: 320 18:21:59 -2117.998736 1.8073 BFGS: 321 18:22:02 -2118.290138 1.8147 BFGS: 322 18:22:03 -2118.582648 1.8221 BFGS: 323 18:22:06 -2118.876271 1.8296 BFGS: 324 18:22:07 -2119.171038 1.8414 BFGS: 325 18:22:10 -2119.467721 1.8529 BFGS: 326 18:22:12 -2119.766438 1.8607 BFGS: 327 18:22:14 -2120.065913 1.8683 BFGS: 328 18:22:17 -2120.366484 1.8760 BFGS: 329 18:22:20 -2120.668198 1.8837 BFGS: 330 18:22:25 -2120.971066 1.8914 BFGS: 331 18:22:29 -2121.275095 1.8992 BFGS: 332 18:22:33 -2121.580291 1.9070 BFGS: 333 18:22:36 -2121.886658 1.9148 BFGS: 334 18:22:39 -2122.194204 1.9227 BFGS: 335 18:22:43 -2122.502933 1.9306 BFGS: 336 18:22:44 -2122.812853 1.9385 BFGS: 337 18:22:47 -2123.123969 1.9465 BFGS: 338 18:22:49 -2123.436288 1.9545 BFGS: 339 18:22:50 -2123.749815 1.9626 BFGS: 340 18:22:53 -2124.064557 1.9707 BFGS: 341 18:22:55 -2124.380521 1.9788 BFGS: 342 18:22:57 -2124.697712 1.9870 BFGS: 343 18:22:59 -2125.016136 1.9952 BFGS: 344 18:23:01 -2125.335802 2.0034 BFGS: 345 18:23:02 -2125.656714 2.0117 BFGS: 346 18:23:04 -2125.978879 2.0201 BFGS: 347 18:23:07 -2126.302305 2.0284 BFGS: 348 18:23:08 -2126.626996 2.0368 BFGS: 349 18:23:10 -2126.952961 2.0453 BFGS: 350 18:23:13 -2127.280206 2.0538 BFGS: 351 18:23:14 -2127.608738 2.0623 BFGS: 352 18:23:19 -2127.938563 2.0709 BFGS: 353 18:23:21 -2128.269689 2.0795 BFGS: 354 18:23:23 -2128.602122 2.0882 BFGS: 355 18:23:25 -2128.935869 2.0969 BFGS: 356 18:23:28 -2129.270938 2.1057 BFGS: 357 18:23:30 -2129.607335 2.1145 BFGS: 358 18:23:34 -2129.945068 2.1233 BFGS: 359 18:23:35 -2130.284144 2.1322 BFGS: 360 18:23:37 -2130.624570 2.1411 BFGS: 361 18:23:38 -2130.966353 2.1501 BFGS: 362 18:23:39 -2131.310575 2.1697 BFGS: 363 18:23:41 -2131.657178 2.1784 BFGS: 364 18:23:43 -2132.004782 2.1876 BFGS: 365 18:23:45 -2132.353689 2.1969 BFGS: 366 18:23:47 -2132.703970 2.2062 BFGS: 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22.7489 BFGS: 1050 18:54:40 -2732.480602 22.6157 BFGS: 1051 18:54:41 -2734.065954 22.4781 BFGS: 1052 18:54:43 -2735.678535 22.3360 BFGS: 1053 18:54:46 -2737.319156 22.1893 BFGS: 1054 18:54:47 -2738.988647 22.0379 BFGS: 1055 18:54:49 -2740.687860 21.8818 BFGS: 1056 18:54:50 -2742.417862 21.7209 BFGS: 1057 18:54:52 -2744.179597 21.5543 BFGS: 1058 18:54:54 -2745.973671 21.3834 BFGS: 1059 18:54:57 -2747.801017 21.2077 BFGS: 1060 18:54:58 -2749.662569 21.0271 BFGS: 1061 18:54:59 -2751.559263 20.8414 BFGS: 1062 18:55:00 -2753.492035 20.6508 BFGS: 1063 18:55:01 -2755.461820 20.4550 BFGS: 1064 18:55:03 -2757.469543 20.2543 BFGS: 1065 18:55:03 -2759.516112 20.0484 BFGS: 1066 18:55:04 -2761.602578 19.8375 BFGS: 1067 18:55:06 -2763.729562 19.6212 BFGS: 1068 18:55:08 -2765.897951 19.4004 BFGS: 1069 18:55:10 -2768.108514 19.1750 BFGS: 1070 18:55:11 -2770.361933 18.9448 BFGS: 1071 18:55:14 -2772.658804 18.7100 BFGS: 1072 18:55:16 -2774.999618 18.4707 BFGS: 1073 18:55:17 -2777.384748 18.2270 BFGS: 1074 18:55:19 -2779.814426 17.9792 BFGS: 1075 18:55:20 -2782.289144 17.7249 BFGS: 1076 18:55:22 -2784.808420 17.4722 BFGS: 1077 18:55:23 -2787.372049 17.2146 BFGS: 1078 18:55:25 -2789.980756 16.9547 BFGS: 1079 18:55:26 -2792.632997 16.6889 BFGS: 1080 18:55:28 -2795.326925 16.4216 BFGS: 1081 18:55:30 -2798.061193 16.1527 BFGS: 1082 18:55:31 -2800.834093 15.8824 BFGS: 1083 18:55:32 -2803.644551 15.6097 BFGS: 1084 18:55:34 -2806.490755 15.3365 BFGS: 1085 18:55:35 -2809.368189 15.0640 BFGS: 1086 18:55:36 -2812.273703 14.7923 BFGS: 1087 18:55:37 -2815.203749 14.5218 BFGS: 1088 18:55:38 -2818.154404 14.2532 BFGS: 1089 18:55:39 -2821.121394 13.9869 BFGS: 1090 18:55:41 -2824.100128 13.7235 BFGS: 1091 18:55:43 -2827.085731 13.4637 BFGS: 1092 18:55:43 -2830.073078 13.2081 BFGS: 1093 18:55:45 -2833.056801 12.9571 BFGS: 1094 18:55:46 -2836.031106 12.7114 BFGS: 1095 18:55:49 -2838.995022 12.4716 BFGS: 1096 18:55:51 -2841.944431 12.2378 BFGS: 1097 18:55:53 -2844.875102 12.0102 BFGS: 1098 18:55:54 -2847.782817 11.7891 BFGS: 1099 18:55:55 -2850.663443 11.5746 BFGS: 1100 18:55:57 -2853.512998 11.3671 BFGS: 1101 18:56:00 -2856.327705 11.1668 BFGS: 1102 18:56:01 -2859.104290 10.9763 BFGS: 1103 18:56:03 -2861.839574 10.7903 BFGS: 1104 18:56:04 -2864.530905 10.6122 BFGS: 1105 18:56:06 -2867.175500 10.4432 BFGS: 1106 18:56:07 -2869.771301 10.2815 BFGS: 1107 18:56:09 -2872.316583 10.1273 BFGS: 1108 18:56:11 -2874.810076 9.9808 BFGS: 1109 18:56:12 -2877.250944 9.8420 BFGS: 1110 18:56:14 -2879.638770 9.7109 BFGS: 1111 18:56:15 -2881.973538 9.5873 BFGS: 1112 18:56:17 -2884.255595 9.4712 BFGS: 1113 18:56:18 -2886.485629 9.3624 BFGS: 1114 18:56:19 -2888.664625 9.2607 BFGS: 1115 18:56:21 -2890.794561 9.1659 BFGS: 1116 18:56:24 -2892.877013 9.0956 BFGS: 1117 18:56:26 -2894.912873 9.0869 BFGS: 1118 18:56:28 -2896.904081 9.0709 BFGS: 1119 18:56:31 -2898.852322 9.0498 BFGS: 1120 18:56:32 -2900.759519 9.0239 BFGS: 1121 18:56:33 -2902.627640 8.9934 BFGS: 1122 18:56:35 -2904.458665 8.9584 BFGS: 1123 18:56:38 -2906.254560 8.9192 BFGS: 1124 18:56:40 -2908.017256 8.8759 BFGS: 1125 18:56:41 -2909.748629 8.8288 BFGS: 1126 18:56:42 -2911.450489 8.7779 BFGS: 1127 18:56:44 -2913.124566 8.7235 BFGS: 1128 18:56:45 -2914.772504 8.6657 BFGS: 1129 18:56:47 -2916.395859 8.6047 BFGS: 1130 18:56:48 -2917.996143 8.5464 BFGS: 1131 18:56:51 -2919.574548 8.4791 BFGS: 1132 18:56:52 -2921.132677 8.4090 BFGS: 1133 18:56:53 -2922.671631 8.3525 BFGS: 1134 18:56:55 -2924.192451 8.3405 BFGS: 1135 18:56:58 -2925.696106 8.3306 BFGS: 1136 18:57:00 -2927.183488 8.3224 BFGS: 1137 18:57:03 -2928.655417 8.3159 BFGS: 1138 18:57:05 -2930.112637 8.3109 BFGS: 1139 18:57:07 -2931.555823 8.3074 BFGS: 1140 18:57:10 -2932.985583 8.3052 BFGS: 1141 18:57:10 -2934.402462 8.3041 BFGS: 1142 18:57:12 -2935.806944 8.3042 BFGS: 1143 18:57:14 -2937.199458 8.3052 BFGS: 1144 18:57:20 -2938.580381 8.3071 BFGS: 1145 18:57:23 -2939.951438 8.3104 BFGS: 1146 18:57:28 -2941.314068 8.3098 BFGS: 1147 18:57:30 -2942.665251 8.3116 BFGS: 1148 18:57:32 -2944.005466 8.3150 BFGS: 1149 18:57:33 -2945.335040 8.3193 BFGS: 1150 18:57:34 -2946.654199 8.3244 BFGS: 1151 18:57:37 -2947.963638 8.3312 BFGS: 1152 18:57:39 -2949.262969 8.3377 BFGS: 1153 18:57:42 -2950.552454 8.3459 BFGS: 1154 18:57:43 -2951.833189 8.3528 BFGS: 1155 18:57:45 -2953.103975 8.3598 BFGS: 1156 18:57:48 -2954.364767 8.3671 BFGS: 1157 18:57:50 -2955.615512 8.3746 BFGS: 1158 18:57:52 -2956.856150 8.3822 BFGS: 1159 18:57:54 -2958.086609 8.3899 BFGS: 1160 18:57:56 -2959.306802 8.3977 BFGS: 1161 18:57:58 -2960.516632 8.4056 BFGS: 1162 18:57:59 -2961.715992 8.4136 BFGS: 1163 18:58:01 -2962.904761 8.4216 BFGS: 1164 18:58:02 -2964.082813 8.4296 BFGS: 1165 18:58:03 -2965.250013 8.4376 BFGS: 1166 18:58:05 -2966.407096 8.4456 BFGS: 1167 18:58:06 -2967.553576 8.4548 BFGS: 1168 18:58:07 -2968.688955 8.4636 BFGS: 1169 18:58:09 -2969.813597 8.4720 BFGS: 1170 18:58:11 -2970.927211 8.4797 BFGS: 1171 18:58:13 -2972.028976 8.4874 BFGS: 1172 18:58:15 -2973.118816 8.4951 BFGS: 1173 18:58:16 -2974.196617 8.5027 BFGS: 1174 18:58:18 -2975.262283 8.5083 BFGS: 1175 18:58:19 -2976.316237 8.5151 BFGS: 1176 18:58:20 -2977.357672 8.5221 BFGS: 1177 18:58:23 -2978.386524 8.5290 BFGS: 1178 18:58:25 -2979.402713 8.5359 BFGS: 1179 18:58:27 -2980.406154 8.5426 BFGS: 1180 18:58:28 -2981.396903 8.5507 BFGS: 1181 18:58:30 -2982.374633 8.5559 BFGS: 1182 18:58:31 -2983.339961 8.5616 BFGS: 1183 18:58:33 -2984.294261 8.5685 BFGS: 1184 18:58:35 -2985.235747 8.5748 BFGS: 1185 18:58:36 -2986.164396 8.5806 BFGS: 1186 18:58:38 -2987.080239 8.5861 BFGS: 1187 18:58:39 -2987.983351 8.5914 BFGS: 1188 18:58:40 -2988.873849 8.5963 BFGS: 1189 18:58:42 -2989.752810 8.6014 BFGS: 1190 18:58:43 -2990.619087 8.6058 BFGS: 1191 18:58:47 -2991.473404 8.6099 BFGS: 1192 18:58:50 -2992.316062 8.6138 BFGS: 1193 18:58:52 -2993.148343 8.6164 BFGS: 1194 18:58:53 -2993.969476 8.6203 BFGS: 1195 18:58:55 -2994.780278 8.6234 BFGS: 1196 18:58:59 -2995.581300 8.6260 BFGS: 1197 18:59:00 -2996.373178 8.6281 BFGS: 1198 18:59:02 -2997.156643 8.6297 BFGS: 1199 18:59:03 -2997.932516 8.6307 BFGS: 1200 18:59:05 -2998.702387 8.6317 BFGS: 1201 18:59:05 -2999.466858 8.6327 BFGS: 1202 18:59:07 -3000.227408 8.6313 BFGS: 1203 18:59:07 -3000.985619 8.6282 BFGS: 1204 18:59:08 -3001.743602 8.6257 BFGS: 1205 18:59:10 -3002.501078 8.6226 BFGS: 1206 18:59:11 -3003.260290 8.6182 BFGS: 1207 18:59:13 -3004.022154 8.6140 BFGS: 1208 18:59:14 -3004.787807 8.6094 BFGS: 1209 18:59:16 -3005.558575 8.6041 BFGS: 1210 18:59:17 -3006.334980 8.5981 BFGS: 1211 18:59:18 -3007.128833 8.5918 BFGS: 1212 18:59:19 -3007.951334 8.5841 BFGS: 1213 18:59:19 -3008.816237 8.5737 BFGS: 1214 18:59:21 -3009.739603 8.5603 BFGS: 1215 18:59:22 -3010.733890 8.5420 BFGS: 1216 18:59:23 -3011.817450 8.5186 BFGS: 1217 18:59:25 -3013.011448 8.4893 BFGS: 1218 18:59:28 -3014.340190 8.4537 BFGS: 1219 18:59:34 -3015.832524 8.4093 BFGS: 1220 18:59:37 -3017.519661 8.3586 BFGS: 1221 18:59:39 -3019.437044 8.2982 BFGS: 1222 18:59:40 -3021.629454 8.2319 BFGS: 1223 18:59:42 -3024.129311 8.1548 BFGS: 1224 18:59:43 -3026.984042 8.0665 BFGS: 1225 18:59:45 -3030.236948 7.9669 BFGS: 1226 18:59:48 -3033.929715 7.8556 BFGS: 1227 18:59:51 -3038.099544 7.7322 BFGS: 1228 18:59:53 -3042.776407 7.5966 BFGS: 1229 18:59:54 -3047.982950 7.4479 BFGS: 1230 18:59:56 -3053.742687 7.6089 BFGS: 1231 18:59:58 -3060.049776 7.8036 BFGS: 1232 19:00:00 -3066.871516 7.9916 BFGS: 1233 19:00:04 -3074.177118 8.1736 BFGS: 1234 19:00:07 -3081.933395 8.3444 BFGS: 1235 19:00:08 -3090.100083 8.5025 BFGS: 1236 19:00:11 -3098.630833 8.6462 BFGS: 1237 19:00:13 -3107.464420 8.7781 BFGS: 1238 19:00:15 -3116.559572 8.8909 BFGS: 1239 19:00:18 -3125.864659 8.9854 BFGS: 1240 19:00:20 -3135.328687 9.0680 BFGS: 1241 19:00:23 -3144.925756 9.1336 BFGS: 1242 19:00:25 -3154.584531 9.1760 BFGS: 1243 19:00:29 -3164.255576 9.3264 BFGS: 1244 19:00:30 -3173.900775 9.8187 BFGS: 1245 19:00:32 -3183.481811 10.2931 BFGS: 1246 19:00:34 -3192.964553 10.7551 BFGS: 1247 19:00:36 -3202.307577 11.1882 BFGS: 1248 19:00:37 -3211.487288 11.5989 BFGS: 1249 19:00:37 -3220.474778 11.9862 BFGS: 1250 19:00:39 -3229.242101 12.3488 BFGS: 1251 19:00:41 -3237.762536 12.6856 BFGS: 1252 19:00:46 -3246.010059 12.9955 BFGS: 1253 19:00:49 -3253.958065 13.2773 BFGS: 1254 19:00:50 -3261.576025 13.5294 BFGS: 1255 19:00:51 -3268.818206 13.7491 BFGS: 1256 19:00:53 -3275.556831 13.9334 BFGS: 1257 19:00:54 -3281.613625 14.0576 BFGS: 1258 19:00:55 -3287.875923 14.2024 BFGS: 1259 19:00:57 -3294.547813 14.3681 BFGS: 1260 19:00:59 -3302.001256 14.5900 BFGS: 1261 19:01:03 -3311.021985 14.9348 BFGS: 1262 19:01:05 -3322.874446 15.4896 BFGS: 1263 19:01:08 -3335.312566 16.1176 BFGS: 1264 19:01:09 -3345.097608 16.5614 BFGS: 1265 19:01:09 -3353.442609 16.8972 BFGS: 1266 19:01:12 -3360.584251 17.1488 BFGS: 1267 19:01:14 -3366.825810 17.3454 BFGS: 1268 19:01:16 -3372.341604 17.4851 BFGS: 1269 19:01:17 -3377.255179 17.5830 BFGS: 1270 19:01:19 -3381.672904 17.6468 BFGS: 1271 19:01:20 -3385.673765 17.6817 BFGS: 1272 19:01:21 -3389.323355 17.6919 BFGS: 1273 19:01:23 -3392.674673 17.6808 BFGS: 1274 19:01:24 -3395.771884 17.6512 BFGS: 1275 19:01:25 -3398.651620 17.6054 BFGS: 1276 19:01:27 -3401.344582 17.5451 BFGS: 1277 19:01:29 -3403.876553 17.4720 BFGS: 1278 19:01:30 -3406.269287 17.3873 BFGS: 1279 19:01:31 -3408.541217 17.2921 BFGS: 1280 19:01:33 -3410.709042 17.1948 BFGS: 1281 19:01:35 -3412.785302 17.0956 BFGS: 1282 19:01:36 -3414.781559 16.9806 BFGS: 1283 19:01:38 -3416.707269 16.8515 BFGS: 1284 19:01:39 -3418.573086 16.7154 BFGS: 1285 19:01:41 -3420.384867 16.5727 BFGS: 1286 19:01:44 -3422.148993 16.4238 BFGS: 1287 19:01:46 -3423.871252 16.2691 BFGS: 1288 19:01:47 -3425.558408 16.1162 BFGS: 1289 19:01:48 -3427.210229 15.9510 BFGS: 1290 19:01:50 -3428.835376 15.7806 BFGS: 1291 19:01:52 -3430.437026 15.6053 BFGS: 1292 19:01:53 -3432.018373 15.4254 BFGS: 1293 19:01:55 -3433.582480 15.2410 BFGS: 1294 19:01:57 -3435.132250 15.0524 BFGS: 1295 19:01:58 -3436.670416 14.8597 BFGS: 1296 19:02:00 -3438.199559 14.6630 BFGS: 1297 19:02:01 -3439.722715 14.4662 BFGS: 1298 19:02:01 -3441.240580 14.2622 BFGS: 1299 19:02:02 -3442.756587 14.0543 BFGS: 1300 19:02:08 -3444.272612 13.8427 BFGS: 1301 19:02:13 -3445.790592 13.6277 BFGS: 1302 19:02:17 -3447.312564 13.4168 BFGS: 1303 19:02:20 -3448.839128 13.1952 BFGS: 1304 19:02:21 -3450.372957 12.9701 BFGS: 1305 19:02:22 -3451.915480 12.7418 BFGS: 1306 19:02:23 -3453.468119 12.5102 BFGS: 1307 19:02:24 -3455.032173 12.2754 BFGS: 1308 19:02:25 -3456.608797 12.0375 BFGS: 1309 19:02:27 -3458.198983 11.7964 BFGS: 1310 19:02:28 -3459.803537 11.5521 BFGS: 1311 19:02:29 -3461.423057 11.3047 BFGS: 1312 19:02:32 -3463.057894 11.0541 BFGS: 1313 19:02:33 -3464.708104 10.8002 BFGS: 1314 19:02:34 -3466.375467 10.5582 BFGS: 1315 19:02:36 -3468.055264 10.3040 BFGS: 1316 19:02:38 -3469.747381 10.0402 BFGS: 1317 19:02:39 -3471.450768 9.7727 BFGS: 1318 19:02:40 -3473.163439 9.5079 BFGS: 1319 19:02:42 -3474.880532 9.2328 BFGS: 1320 19:02:43 -3476.598423 8.9535 BFGS: 1321 19:02:45 -3478.311311 8.6697 BFGS: 1322 19:02:47 -3480.012037 8.3811 BFGS: 1323 19:02:48 -3481.691826 8.0872 BFGS: 1324 19:02:51 -3483.340125 7.7876 BFGS: 1325 19:02:54 -3484.944473 7.4818 BFGS: 1326 19:02:56 -3486.490436 7.1691 BFGS: 1327 19:02:58 -3487.961629 6.8490 BFGS: 1328 19:03:02 -3489.339867 6.5208 BFGS: 1329 19:03:06 -3490.605484 6.1838 BFGS: 1330 19:03:07 -3491.737890 5.8374 BFGS: 1331 19:03:09 -3492.716490 5.5211 BFGS: 1332 19:03:11 -3493.522190 5.5044 BFGS: 1333 19:03:12 -3494.140010 5.5022 BFGS: 1334 19:03:13 -3494.564033 5.5217 BFGS: 1335 19:03:16 -3494.808233 5.5741 BFGS: 1336 19:03:18 -3494.926599 5.6649 BFGS: 1337 19:03:19 -3495.005698 5.7406 BFGS: 1338 19:03:20 -3495.143352 5.8552 BFGS: 1339 19:03:22 -3495.302752 5.9604 BFGS: 1340 19:03:25 -3495.496301 6.0600 BFGS: 1341 19:03:26 -3495.716030 6.1584 BFGS: 1342 19:03:29 -3495.870628 6.2358 BFGS: 1343 19:03:31 -3495.897479 6.2248 BFGS: 1344 19:03:33 -3495.911733 6.1971 BFGS: 1345 19:03:36 -3495.917387 6.1777 BFGS: 1346 19:03:38 -3495.932885 6.1102 BFGS: 1347 19:03:39 -3495.959346 6.0165 BFGS: 1348 19:03:41 -3496.026050 5.8470 BFGS: 1349 19:03:42 -3496.190494 6.0445 BFGS: 1350 19:03:43 -3496.621275 6.9112 BFGS: 1351 19:03:45 -3497.631363 8.0467 BFGS: 1352 19:03:47 -3500.173372 9.5236 BFGS: 1353 19:03:48 -3505.523438 10.5953 BFGS: 1354 19:03:50 -3508.381231 10.2793 BFGS: 1355 19:03:52 -3510.534189 9.7114 BFGS: 1356 19:03:54 -3512.422385 9.0323 BFGS: 1357 19:03:55 -3514.143902 8.2728 BFGS: 1358 19:03:57 -3515.716436 7.4517 BFGS: 1359 19:04:00 -3517.139850 6.5772 BFGS: 1360 19:04:04 -3518.404976 5.6528 BFGS: 1361 19:04:08 -3519.497481 4.6782 BFGS: 1362 19:04:11 -3520.399259 3.6527 BFGS: 1363 19:04:13 -3521.081261 2.5807 BFGS: 1364 19:04:14 -3521.526882 1.4231 BFGS: 1365 19:04:15 -3521.685579 0.6818 BFGS: 1366 19:04:16 -3521.688185 0.6919 BFGS: 1367 19:04:17 -3521.700243 0.7580 BFGS: 1368 19:04:18 -3521.708789 0.7785 BFGS: 1369 19:04:20 -3521.744351 0.7874 BFGS: 1370 19:04:22 -3521.801978 0.7336 BFGS: 1371 19:04:24 -3521.896064 0.5191 BFGS: 1372 19:04:26 -3521.978109 0.1956 BFGS: 1373 19:04:28 -3522.007899 0.0704 BFGS: 1374 19:04:30 -3522.011716 0.0170 BFGS: 1375 19:04:31 -3522.011888 0.0044 BFGS: 1376 19:04:31 -3522.011891 0.0019 BFGS: 1377 19:04:33 -3522.011892 0.0004 BFGS: 1378 19:04:34 -3522.011892 0.0001 BFGS: 1379 19:04:35 -3522.011892 0.0000 BFGS: 1380 19:04:36 -3522.011892 0.0000 BFGS: 1381 19:04:38 -3522.011892 0.0000 BFGS: 1382 19:04:39 -3522.011892 0.0000 Minimization converged after 1382 steps. Maximum force component: 1.7391893455996972e-09 eV/Angstrom Maximum stress component: 3.039508020381165e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[9.04296630e-01 9.04296630e-01 9.04296630e-01] [9.57033697e-02 9.57033697e-02 9.04296630e-01] [9.57033697e-02 9.04296630e-01 9.57033697e-02] [9.04296630e-01 9.57033697e-02 9.57033697e-02] [4.04296630e-01 4.04296630e-01 4.04296630e-01] [5.95703370e-01 5.95703370e-01 4.04296630e-01] [4.04296630e-01 5.95703370e-01 5.95703370e-01] [5.95703370e-01 4.04296630e-01 5.95703370e-01] [9.04296630e-01 4.04296630e-01 4.04296630e-01] [9.57033697e-02 5.95703370e-01 4.04296630e-01] [9.57033697e-02 4.04296630e-01 5.95703370e-01] [9.04296630e-01 5.95703370e-01 5.95703370e-01] [4.04296630e-01 9.04296630e-01 9.04296630e-01] [5.95703370e-01 9.57033697e-02 9.04296630e-01] [4.04296630e-01 9.57033697e-02 9.57033697e-02] [5.95703370e-01 9.04296630e-01 9.57033697e-02] [4.04296630e-01 9.04296630e-01 4.04296630e-01] [5.95703370e-01 9.57033697e-02 4.04296630e-01] [5.95703370e-01 9.04296630e-01 5.95703370e-01] [4.04296630e-01 9.57033697e-02 5.95703370e-01] [9.04296630e-01 4.04296630e-01 9.04296630e-01] [9.57033697e-02 5.95703370e-01 9.04296630e-01] [9.04296630e-01 5.95703370e-01 9.57033697e-02] [9.57033697e-02 4.04296630e-01 9.57033697e-02] [4.04296630e-01 4.04296630e-01 9.04296630e-01] [5.95703370e-01 5.95703370e-01 9.04296630e-01] [5.95703370e-01 4.04296630e-01 9.57033697e-02] [4.04296630e-01 5.95703370e-01 9.57033697e-02] [9.04296630e-01 9.04296630e-01 4.04296630e-01] [9.57033697e-02 9.57033697e-02 4.04296630e-01] [9.04296630e-01 9.57033697e-02 5.95703370e-01] [9.57033697e-02 9.04296630e-01 5.95703370e-01] [4.33083342e-01 2.56617961e-01 3.33759260e-01] [5.66916658e-01 7.43382039e-01 3.33759260e-01] [5.66916658e-01 2.56617961e-01 6.66240740e-01] [4.33083342e-01 7.43382039e-01 6.66240740e-01] [3.33759260e-01 4.33083342e-01 2.56617961e-01] [3.33759260e-01 5.66916658e-01 7.43382039e-01] [6.66240740e-01 5.66916658e-01 2.56617961e-01] [6.66240740e-01 4.33083342e-01 7.43382039e-01] [2.56617961e-01 3.33759260e-01 4.33083342e-01] [7.43382039e-01 3.33759260e-01 5.66916658e-01] [2.56617961e-01 6.66240740e-01 5.66916658e-01] [7.43382039e-01 6.66240740e-01 4.33083342e-01] [7.56617961e-01 9.33083342e-01 8.33759260e-01] [2.43382039e-01 6.69166580e-02 8.33759260e-01] [7.56617961e-01 6.69166580e-02 1.66240740e-01] [2.43382039e-01 9.33083342e-01 1.66240740e-01] [9.33083342e-01 8.33759260e-01 7.56617961e-01] [6.69166580e-02 8.33759260e-01 2.43382039e-01] [6.69166580e-02 1.66240740e-01 7.56617961e-01] [9.33083342e-01 1.66240740e-01 2.43382039e-01] [8.33759260e-01 7.56617961e-01 9.33083342e-01] [8.33759260e-01 2.43382039e-01 6.69166580e-02] [1.66240740e-01 7.56617961e-01 6.69166580e-02] [1.66240740e-01 2.43382039e-01 9.33083342e-01] [4.33083342e-01 7.56617961e-01 8.33759260e-01] [5.66916658e-01 2.43382039e-01 8.33759260e-01] [5.66916658e-01 7.56617961e-01 1.66240740e-01] [4.33083342e-01 2.43382039e-01 1.66240740e-01] [3.33759260e-01 9.33083342e-01 7.56617961e-01] [3.33759260e-01 6.69166580e-02 2.43382039e-01] [6.66240740e-01 6.69166580e-02 7.56617961e-01] [6.66240740e-01 9.33083342e-01 2.43382039e-01] [2.56617961e-01 8.33759260e-01 9.33083342e-01] [7.43382039e-01 8.33759260e-01 6.69166580e-02] [2.56617961e-01 1.66240740e-01 6.69166580e-02] [7.43382039e-01 1.66240740e-01 9.33083342e-01] [7.56617961e-01 4.33083342e-01 3.33759260e-01] [2.43382039e-01 5.66916658e-01 3.33759260e-01] [7.56617961e-01 5.66916658e-01 6.66240740e-01] [2.43382039e-01 4.33083342e-01 6.66240740e-01] [9.33083342e-01 3.33759260e-01 2.56617961e-01] [6.69166580e-02 3.33759260e-01 7.43382039e-01] [6.69166580e-02 6.66240740e-01 2.56617961e-01] [9.33083342e-01 6.66240740e-01 7.43382039e-01] [8.33759260e-01 2.56617961e-01 4.33083342e-01] [8.33759260e-01 7.43382039e-01 5.66916658e-01] [1.66240740e-01 2.56617961e-01 5.66916658e-01] [1.66240740e-01 7.43382039e-01 4.33083342e-01] [9.33083342e-01 2.56617961e-01 8.33759260e-01] [6.69166580e-02 7.43382039e-01 8.33759260e-01] [6.69166580e-02 2.56617961e-01 1.66240740e-01] [9.33083342e-01 7.43382039e-01 1.66240740e-01] [8.33759260e-01 4.33083342e-01 7.56617961e-01] [8.33759260e-01 5.66916658e-01 2.43382039e-01] [1.66240740e-01 5.66916658e-01 7.56617961e-01] [1.66240740e-01 4.33083342e-01 2.43382039e-01] [7.56617961e-01 3.33759260e-01 9.33083342e-01] [2.43382039e-01 3.33759260e-01 6.69166580e-02] [7.56617961e-01 6.66240740e-01 6.69166580e-02] [2.43382039e-01 6.66240740e-01 9.33083342e-01] [2.56617961e-01 9.33083342e-01 3.33759260e-01] [7.43382039e-01 6.69166580e-02 3.33759260e-01] [2.56617961e-01 6.69166580e-02 6.66240740e-01] [7.43382039e-01 9.33083342e-01 6.66240740e-01] [4.33083342e-01 8.33759260e-01 2.56617961e-01] [5.66916658e-01 8.33759260e-01 7.43382039e-01] [5.66916658e-01 1.66240740e-01 2.56617961e-01] [4.33083342e-01 1.66240740e-01 7.43382039e-01] [3.33759260e-01 7.56617961e-01 4.33083342e-01] [3.33759260e-01 2.43382039e-01 5.66916658e-01] [6.66240740e-01 7.56617961e-01 5.66916658e-01] [6.66240740e-01 2.43382039e-01 4.33083342e-01] [9.33083342e-01 7.56617961e-01 3.33759260e-01] [6.69166580e-02 2.43382039e-01 3.33759260e-01] [6.69166580e-02 7.56617961e-01 6.66240740e-01] [9.33083342e-01 2.43382039e-01 6.66240740e-01] [8.33759260e-01 9.33083342e-01 2.56617961e-01] [8.33759260e-01 6.69166580e-02 7.43382039e-01] [1.66240740e-01 6.69166580e-02 2.56617961e-01] [1.66240740e-01 9.33083342e-01 7.43382039e-01] [7.56617961e-01 8.33759260e-01 4.33083342e-01] [2.43382039e-01 8.33759260e-01 5.66916658e-01] [7.56617961e-01 1.66240740e-01 5.66916658e-01] [2.43382039e-01 1.66240740e-01 4.33083342e-01] [2.56617961e-01 4.33083342e-01 8.33759260e-01] [7.43382039e-01 5.66916658e-01 8.33759260e-01] [2.56617961e-01 5.66916658e-01 1.66240740e-01] [7.43382039e-01 4.33083342e-01 1.66240740e-01] [4.33083342e-01 3.33759260e-01 7.56617961e-01] [5.66916658e-01 3.33759260e-01 2.43382039e-01] [5.66916658e-01 6.66240740e-01 7.56617961e-01] [4.33083342e-01 6.66240740e-01 2.43382039e-01] [3.33759260e-01 2.56617961e-01 9.33083342e-01] [3.33759260e-01 7.43382039e-01 6.69166580e-02] [6.66240740e-01 2.56617961e-01 6.69166580e-02] [6.66240740e-01 7.43382039e-01 9.33083342e-01] [1.91698701e-16 1.91698701e-16 1.91698701e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.91698701e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.91698701e-16 1.91698701e-16] [5.00000000e-01 1.91698701e-16 5.00000000e-01] [1.91698701e-16 5.00000000e-01 1.91698701e-16] [5.00000000e-01 5.00000000e-01 1.91698701e-16] [1.91698701e-16 1.91698701e-16 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-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] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [9.98148067e-02 9.98148067e-02 9.98148067e-02] [9.00185193e-01 9.00185193e-01 9.98148067e-02] [9.00185193e-01 9.98148067e-02 9.00185193e-01] [9.98148067e-02 9.00185193e-01 9.00185193e-01] [5.99814807e-01 5.99814807e-01 5.99814807e-01] [4.00185193e-01 4.00185193e-01 5.99814807e-01] [5.99814807e-01 4.00185193e-01 4.00185193e-01] [4.00185193e-01 5.99814807e-01 4.00185193e-01] [9.98148067e-02 5.99814807e-01 5.99814807e-01] [9.00185193e-01 4.00185193e-01 5.99814807e-01] [9.00185193e-01 5.99814807e-01 4.00185193e-01] [9.98148067e-02 4.00185193e-01 4.00185193e-01] [5.99814807e-01 9.98148067e-02 9.98148067e-02] [4.00185193e-01 9.00185193e-01 9.98148067e-02] [5.99814807e-01 9.00185193e-01 9.00185193e-01] [4.00185193e-01 9.98148067e-02 9.00185193e-01] [5.99814807e-01 9.98148067e-02 5.99814807e-01] [4.00185193e-01 9.00185193e-01 5.99814807e-01] [4.00185193e-01 9.98148067e-02 4.00185193e-01] [5.99814807e-01 9.00185193e-01 4.00185193e-01] [9.98148067e-02 5.99814807e-01 9.98148067e-02] [9.00185193e-01 4.00185193e-01 9.98148067e-02] [9.98148067e-02 4.00185193e-01 9.00185193e-01] [9.00185193e-01 5.99814807e-01 9.00185193e-01] [5.99814807e-01 5.99814807e-01 9.98148067e-02] [4.00185193e-01 4.00185193e-01 9.98148067e-02] [4.00185193e-01 5.99814807e-01 9.00185193e-01] [5.99814807e-01 4.00185193e-01 9.00185193e-01] [9.98148067e-02 9.98148067e-02 5.99814807e-01] [9.00185193e-01 9.00185193e-01 5.99814807e-01] [9.98148067e-02 9.00185193e-01 4.00185193e-01] [9.00185193e-01 9.98148067e-02 4.00185193e-01]] cellpar = Cell([[11.558780041279443, 1.5690463397879112e-32, -2.538799459029735e-34], [2.4407066294605396e-32, 11.558780041279443, -2.745476694883371e-18], [9.350544740920721e-34, -2.745476694883355e-18, 11.558780041279443]]) forces = [[ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [ 1.63546027e-09 1.63546027e-09 1.63546027e-09] [-1.63546027e-09 -1.63546027e-09 1.63546027e-09] [ 1.63546027e-09 -1.63546027e-09 -1.63546027e-09] [-1.63546027e-09 1.63546027e-09 -1.63546027e-09] [ 1.30784334e-10 -1.93561061e-10 1.34830501e-09] [-1.30784334e-10 1.93561061e-10 1.34830501e-09] [-1.30784334e-10 -1.93561061e-10 -1.34830501e-09] [ 1.30784334e-10 1.93561061e-10 -1.34830501e-09] [ 1.34830501e-09 1.30784334e-10 -1.93561061e-10] [ 1.34830501e-09 -1.30784334e-10 1.93561061e-10] [-1.34830501e-09 -1.30784334e-10 -1.93561061e-10] [-1.34830501e-09 1.30784334e-10 1.93561061e-10] [-1.93561061e-10 1.34830501e-09 1.30784334e-10] [ 1.93561061e-10 1.34830501e-09 -1.30784334e-10] [-1.93561061e-10 -1.34830501e-09 -1.30784334e-10] [ 1.93561061e-10 -1.34830501e-09 1.30784334e-10] [-1.93561061e-10 1.30784334e-10 1.34830501e-09] [ 1.93561061e-10 -1.30784334e-10 1.34830501e-09] [-1.93561061e-10 -1.30784334e-10 -1.34830501e-09] [ 1.93561061e-10 1.30784334e-10 -1.34830501e-09] [ 1.30784334e-10 1.34830501e-09 -1.93561061e-10] [-1.30784334e-10 1.34830501e-09 1.93561061e-10] [-1.30784334e-10 -1.34830501e-09 -1.93561061e-10] [ 1.30784334e-10 -1.34830501e-09 1.93561061e-10] [ 1.34830501e-09 -1.93561061e-10 1.30784334e-10] [ 1.34830501e-09 1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 -1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 1.93561061e-10 1.30784334e-10] [ 1.30784334e-10 -1.93561061e-10 1.34830501e-09] [-1.30784334e-10 1.93561061e-10 1.34830501e-09] [-1.30784334e-10 -1.93561061e-10 -1.34830501e-09] [ 1.30784334e-10 1.93561061e-10 -1.34830501e-09] [ 1.34830501e-09 1.30784334e-10 -1.93561061e-10] [ 1.34830501e-09 -1.30784334e-10 1.93561061e-10] [-1.34830501e-09 -1.30784334e-10 -1.93561061e-10] [-1.34830501e-09 1.30784334e-10 1.93561061e-10] [-1.93561061e-10 1.34830501e-09 1.30784334e-10] [ 1.93561061e-10 1.34830501e-09 -1.30784334e-10] [-1.93561061e-10 -1.34830501e-09 -1.30784334e-10] [ 1.93561061e-10 -1.34830501e-09 1.30784334e-10] [-1.93561061e-10 1.30784334e-10 1.34830501e-09] [ 1.93561061e-10 -1.30784334e-10 1.34830501e-09] [-1.93561061e-10 -1.30784334e-10 -1.34830501e-09] [ 1.93561061e-10 1.30784334e-10 -1.34830501e-09] [ 1.30784334e-10 1.34830501e-09 -1.93561061e-10] [-1.30784334e-10 1.34830501e-09 1.93561061e-10] [-1.30784334e-10 -1.34830501e-09 -1.93561061e-10] [ 1.30784334e-10 -1.34830501e-09 1.93561061e-10] [ 1.34830501e-09 -1.93561061e-10 1.30784334e-10] [ 1.34830501e-09 1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 -1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 1.93561061e-10 1.30784334e-10] [ 1.30784334e-10 -1.93561061e-10 1.34830501e-09] [-1.30784334e-10 1.93561061e-10 1.34830501e-09] [-1.30784334e-10 -1.93561061e-10 -1.34830501e-09] [ 1.30784334e-10 1.93561061e-10 -1.34830501e-09] [ 1.34830501e-09 1.30784334e-10 -1.93561061e-10] [ 1.34830501e-09 -1.30784334e-10 1.93561061e-10] [-1.34830501e-09 -1.30784334e-10 -1.93561061e-10] [-1.34830501e-09 1.30784334e-10 1.93561061e-10] [-1.93561061e-10 1.34830501e-09 1.30784334e-10] [ 1.93561061e-10 1.34830501e-09 -1.30784334e-10] [-1.93561061e-10 -1.34830501e-09 -1.30784334e-10] [ 1.93561061e-10 -1.34830501e-09 1.30784334e-10] [-1.93561061e-10 1.30784334e-10 1.34830501e-09] [ 1.93561061e-10 -1.30784334e-10 1.34830501e-09] [-1.93561061e-10 -1.30784334e-10 -1.34830501e-09] [ 1.93561061e-10 1.30784334e-10 -1.34830501e-09] [ 1.30784334e-10 1.34830501e-09 -1.93561061e-10] [-1.30784334e-10 1.34830501e-09 1.93561061e-10] [-1.30784334e-10 -1.34830501e-09 -1.93561061e-10] [ 1.30784334e-10 -1.34830501e-09 1.93561061e-10] [ 1.34830501e-09 -1.93561061e-10 1.30784334e-10] [ 1.34830501e-09 1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 -1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 1.93561061e-10 1.30784334e-10] [ 1.30784334e-10 -1.93561061e-10 1.34830501e-09] [-1.30784334e-10 1.93561061e-10 1.34830501e-09] [-1.30784334e-10 -1.93561061e-10 -1.34830501e-09] [ 1.30784334e-10 1.93561061e-10 -1.34830501e-09] [ 1.34830501e-09 1.30784334e-10 -1.93561061e-10] [ 1.34830501e-09 -1.30784334e-10 1.93561061e-10] [-1.34830501e-09 -1.30784334e-10 -1.93561061e-10] [-1.34830501e-09 1.30784334e-10 1.93561061e-10] [-1.93561061e-10 1.34830501e-09 1.30784334e-10] [ 1.93561061e-10 1.34830501e-09 -1.30784334e-10] [-1.93561061e-10 -1.34830501e-09 -1.30784334e-10] [ 1.93561061e-10 -1.34830501e-09 1.30784334e-10] [-1.93561061e-10 1.30784334e-10 1.34830501e-09] [ 1.93561061e-10 -1.30784334e-10 1.34830501e-09] [-1.93561061e-10 -1.30784334e-10 -1.34830501e-09] [ 1.93561061e-10 1.30784334e-10 -1.34830501e-09] [ 1.30784334e-10 1.34830501e-09 -1.93561061e-10] [-1.30784334e-10 1.34830501e-09 1.93561061e-10] [-1.30784334e-10 -1.34830501e-09 -1.93561061e-10] [ 1.30784334e-10 -1.34830501e-09 1.93561061e-10] [ 1.34830501e-09 -1.93561061e-10 1.30784334e-10] [ 1.34830501e-09 1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 -1.93561061e-10 -1.30784334e-10] [-1.34830501e-09 1.93561061e-10 1.30784334e-10] [-4.86307717e-29 -4.86307717e-29 3.03942323e-30] [-3.15727306e-62 -1.21576929e-29 -7.29461575e-29] [-1.15522682e-61 -5.47096181e-29 1.29947954e-47] [-2.43153858e-29 -1.21576929e-28 -1.82365394e-29] [ 1.04653837e-61 4.86307717e-29 2.43153858e-29] [-2.43153858e-29 -1.15509292e-47 4.86307717e-29] [-4.86307717e-29 -3.64730787e-29 -6.07884646e-30] [-9.72615433e-29 -4.86307717e-29 1.15509292e-47] [ 3.41935113e-30 7.53919434e-30 1.69412969e-29] [-2.00946243e-30 -6.45877436e-30 1.08041998e-29] [ 4.95984005e-30 4.89157176e-30 -2.16558905e-29] [ 7.59855807e-31 -8.73834178e-30 -2.08960347e-29] [-6.60124733e-30 1.32974766e-29 6.83870226e-30] [ 1.13978371e-30 -1.21102019e-29 1.63368999e-29] [-5.07930957e-31 -1.24663843e-29 -1.86224037e-29] [-4.93906275e-30 1.29175487e-29 -1.51496252e-29] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [-1.73918935e-09 -1.73918935e-09 -1.73918935e-09] [ 1.73918935e-09 1.73918935e-09 -1.73918935e-09] [-1.73918935e-09 1.73918935e-09 1.73918935e-09] [ 1.73918935e-09 -1.73918935e-09 1.73918935e-09]] stress = [-3.03950802e-11 -3.03950802e-11 -3.03950802e-11 8.64501833e-29 6.34747069e-61 -5.35785100e-60] energy per atom = -20.011431204336038 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0