element(s): ['Ag', 'O', 'Ta'] AFLOW prototype label: A2B11C4_hR34_167_c_cef_be Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2942308', '5.9502827', '0.82892417', '0.90685881', '0.49927805', '0.88638797', '0.063062159', '0.2744453', '0.75555146'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'O', 'O', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0.32892417] [0. 0. 0.40685881] [0.24927805 0. 0.25 ] [0.36537585 0.42324101 0.19768631] [0. 0. 0. ] [0.63638797 0. 0.25 ]] spacegroup = 167 cell = [[6.2942, 0, 0], [-3.1471, 5.4509370965, 0], [0, 0, 37.4525]] ========================================= Step Time Energy fmax BFGS: 0 11:09:56 -92.262904 102.5967 BFGS: 1 11:09:57 -300.662129 86.2215 BFGS: 2 11:09:58 -473.135411 79.9278 BFGS: 3 11:09:59 -571.052052 73.2104 BFGS: 4 11:10:01 -659.923066 70.8801 BFGS: 5 11:10:02 -731.183305 68.8135 BFGS: 6 11:10:02 -801.132226 66.7167 BFGS: 7 11:10:03 -872.421522 64.4215 BFGS: 8 11:10:05 -947.111453 61.7752 BFGS: 9 11:10:07 -1026.063663 58.6737 BFGS: 10 11:10:08 -1109.228026 55.0591 BFGS: 11 11:10:10 -1195.871604 50.8754 BFGS: 12 11:10:12 -1268.668097 48.0595 BFGS: 13 11:10:13 -1327.845105 46.0112 BFGS: 14 11:10:15 -1377.570625 43.8893 BFGS: 15 11:10:18 -1420.353472 41.7228 BFGS: 16 11:10:20 -1457.742612 39.5402 BFGS: 17 11:10:21 -1490.447125 37.3715 BFGS: 18 11:10:22 -1518.719606 35.2767 BFGS: 19 11:10:23 -1542.619179 33.3206 BFGS: 20 11:10:24 -1562.372619 31.5543 BFGS: 21 11:10:25 -1578.466033 29.9980 BFGS: 22 11:10:27 -1591.562731 28.6410 BFGS: 23 11:10:28 -1602.330505 27.4556 BFGS: 24 11:10:29 -1611.332454 26.4124 BFGS: 25 11:10:30 -1619.001053 25.4875 BFGS: 26 11:10:31 -1625.654970 24.6633 BFGS: 27 11:10:32 -1631.526300 23.9273 BFGS: 28 11:10:32 -1636.786482 23.2651 BFGS: 29 11:10:33 -1641.551769 22.6703 BFGS: 30 11:10:35 -1645.929470 22.1330 BFGS: 31 11:10:37 -1649.992138 21.6466 BFGS: 32 11:10:39 -1653.798298 21.1997 BFGS: 33 11:10:41 -1657.394144 20.7899 BFGS: 34 11:10:42 -1660.817423 20.4120 BFGS: 35 11:10:43 -1664.097718 20.0619 BFGS: 36 11:10:44 -1667.261122 19.7350 BFGS: 37 11:10:44 -1670.328122 19.4275 BFGS: 38 11:10:45 -1673.315948 19.1363 BFGS: 39 11:10:45 -1676.238875 18.8589 BFGS: 40 11:10:46 -1679.108849 18.5926 BFGS: 41 11:10:46 -1681.935848 18.3353 BFGS: 42 11:10:47 -1684.728257 18.0874 BFGS: 43 11:10:48 -1687.493037 17.8420 BFGS: 44 11:10:49 -1690.236449 17.6005 BFGS: 45 11:10:50 -1692.962770 17.3614 BFGS: 46 11:10:50 -1695.675519 17.1238 BFGS: 47 11:10:51 -1698.377471 16.8892 BFGS: 48 11:10:52 -1701.070952 16.6515 BFGS: 49 11:10:53 -1703.756983 16.4138 BFGS: 50 11:10:54 -1706.436155 16.1758 BFGS: 51 11:10:56 -1709.108792 15.9374 BFGS: 52 11:10:57 -1711.774979 15.6988 BFGS: 53 11:10:57 -1714.434723 15.4601 BFGS: 54 11:10:58 -1717.083888 15.2221 BFGS: 55 11:10:59 -1719.727176 14.9792 BFGS: 56 11:11:00 -1722.360741 14.7416 BFGS: 57 11:11:00 -1724.988384 14.5040 BFGS: 58 11:11:00 -1727.609615 14.2668 BFGS: 59 11:11:01 -1730.223903 14.0301 BFGS: 60 11:11:02 -1732.831104 13.7917 BFGS: 61 11:11:03 -1735.433900 13.5551 BFGS: 62 11:11:04 -1738.030539 13.3191 BFGS: 63 11:11:05 -1740.620561 13.0837 BFGS: 64 11:11:06 -1743.200684 12.8478 BFGS: 65 11:11:07 -1745.773826 12.6123 BFGS: 66 11:11:08 -1748.339741 12.3778 BFGS: 67 11:11:08 -1750.898621 12.1442 BFGS: 68 11:11:09 -1753.449508 11.9116 BFGS: 69 11:11:09 -1755.992199 11.6805 BFGS: 70 11:11:10 -1758.526452 11.4509 BFGS: 71 11:11:11 -1761.052326 11.2228 BFGS: 72 11:11:12 -1763.570455 10.9955 BFGS: 73 11:11:13 -1766.080007 10.7711 BFGS: 74 11:11:14 -1768.580673 10.5762 BFGS: 75 11:11:15 -1771.072756 10.4928 BFGS: 76 11:11:15 -1773.554295 10.4085 BFGS: 77 11:11:16 -1776.027472 10.3253 BFGS: 78 11:11:17 -1778.496388 10.2468 BFGS: 79 11:11:17 -1780.957010 10.1658 BFGS: 80 11:11:18 -1783.410503 10.0849 BFGS: 81 11:11:19 -1785.856114 10.0048 BFGS: 82 11:11:20 -1788.294288 9.9256 BFGS: 83 11:11:20 -1790.725503 9.8474 BFGS: 84 11:11:21 -1793.150282 9.7702 BFGS: 85 11:11:22 -1795.569210 9.6941 BFGS: 86 11:11:23 -1797.983015 9.6189 BFGS: 87 11:11:24 -1800.392945 9.5462 BFGS: 88 11:11:24 -1802.799774 9.4729 BFGS: 89 11:11:24 -1805.204641 9.4008 BFGS: 90 11:11:25 -1807.607735 9.3312 BFGS: 91 11:11:25 -1810.013405 9.2616 BFGS: 92 11:11:26 -1812.420932 9.1923 BFGS: 93 11:11:26 -1814.832921 9.1228 BFGS: 94 11:11:27 -1817.252543 9.0533 BFGS: 95 11:11:27 -1819.685185 8.9836 BFGS: 96 11:11:27 -1822.146045 8.9130 BFGS: 97 11:11:28 -1824.629068 9.0019 BFGS: 98 11:11:28 -1827.140929 9.1613 BFGS: 99 11:11:29 -1829.691453 9.3331 BFGS: 100 11:11:29 -1832.301666 9.5048 BFGS: 101 11:11:29 -1834.972548 9.6845 BFGS: 102 11:11:30 -1837.720498 9.8733 BFGS: 103 11:11:30 -1840.568168 10.0731 BFGS: 104 11:11:30 -1843.563806 10.2882 BFGS: 105 11:11:31 -1846.729332 10.5204 BFGS: 106 11:11:31 -1850.120756 10.7818 BFGS: 107 11:11:32 -1853.814483 11.0603 BFGS: 108 11:11:33 -1857.919667 11.3773 BFGS: 109 11:11:33 -1862.571467 11.7265 BFGS: 110 11:11:34 -1867.925395 12.1280 BFGS: 111 11:11:34 -1874.104490 12.5537 BFGS: 112 11:11:34 -1881.228609 13.0113 BFGS: 113 11:11:35 -1889.358839 13.4925 BFGS: 114 11:11:35 -1898.616199 13.9864 BFGS: 115 11:11:35 -1909.186844 14.4895 BFGS: 116 11:11:35 -1921.580575 15.0706 BFGS: 117 11:11:36 -1936.697047 16.9408 BFGS: 118 11:11:36 -1957.643489 16.3867 BFGS: 119 11:11:37 -1968.952772 16.9127 BFGS: 120 11:11:37 -1972.007830 17.0284 BFGS: 121 11:11:38 -1974.537014 17.1190 BFGS: 122 11:11:38 -1976.979179 17.2089 BFGS: 123 11:11:39 -1979.397647 17.3083 BFGS: 124 11:11:39 -1981.805262 17.4038 BFGS: 125 11:11:39 -1984.209897 17.5008 BFGS: 126 11:11:40 -1986.612289 17.5984 BFGS: 127 11:11:40 -1989.013201 17.6985 BFGS: 128 11:11:41 -1991.411578 17.7973 BFGS: 129 11:11:41 -1993.809851 17.8929 BFGS: 130 11:11:42 -1996.205975 17.9879 BFGS: 131 11:11:43 -1998.598552 18.0813 BFGS: 132 11:11:43 -2000.986781 18.1732 BFGS: 133 11:11:44 -2003.370646 18.2663 BFGS: 134 11:11:44 -2005.751714 18.3551 BFGS: 135 11:11:45 -2008.127099 18.4419 BFGS: 136 11:11:46 -2010.499506 18.5269 BFGS: 137 11:11:46 -2012.871700 18.6104 BFGS: 138 11:11:47 -2015.242237 18.6920 BFGS: 139 11:11:47 -2017.610367 18.7718 BFGS: 140 11:11:48 -2019.975542 18.8495 BFGS: 141 11:11:48 -2022.337315 18.9252 BFGS: 142 11:11:49 -2024.695528 18.9999 BFGS: 143 11:11:49 -2027.050575 19.0713 BFGS: 144 11:11:50 -2029.399979 19.1403 BFGS: 145 11:11:51 -2031.744328 19.2069 BFGS: 146 11:11:51 -2034.083592 19.2712 BFGS: 147 11:11:52 -2036.417669 19.3331 BFGS: 148 11:11:52 -2038.746462 19.3925 BFGS: 149 11:11:53 -2041.069892 19.4495 BFGS: 150 11:11:53 -2043.387901 19.5040 BFGS: 151 11:11:53 -2045.700452 19.5561 BFGS: 152 11:11:54 -2048.007676 19.6059 BFGS: 153 11:11:55 -2050.308438 19.6528 BFGS: 154 11:11:55 -2052.604917 19.6974 BFGS: 155 11:11:55 -2054.896215 19.7395 BFGS: 156 11:11:56 -2057.182243 19.7791 BFGS: 157 11:11:56 -2059.463041 19.8163 BFGS: 158 11:11:57 -2061.739009 19.8672 BFGS: 159 11:11:58 -2063.984202 19.8975 BFGS: 160 11:11:58 -2066.220371 19.9233 BFGS: 161 11:11:59 -2068.449997 19.9489 BFGS: 162 11:11:59 -2070.674216 19.9727 BFGS: 163 11:12:00 -2072.892425 19.9942 BFGS: 164 11:12:00 -2075.106256 20.0248 BFGS: 165 11:12:01 -2077.314143 20.0417 BFGS: 166 11:12:01 -2079.523497 20.0556 BFGS: 167 11:12:02 -2081.731113 20.0705 BFGS: 168 11:12:02 -2083.940222 20.0803 BFGS: 169 11:12:03 -2086.143970 20.0871 BFGS: 170 11:12:04 -2088.344665 20.0911 BFGS: 171 11:12:04 -2090.541228 20.0923 BFGS: 172 11:12:05 -2092.732803 20.0904 BFGS: 173 11:12:06 -2094.918331 20.0855 BFGS: 174 11:12:06 -2097.096767 20.0864 BFGS: 175 11:12:07 -2099.262454 20.0746 BFGS: 176 11:12:08 -2101.418646 20.0594 BFGS: 177 11:12:08 -2103.559730 20.0401 BFGS: 178 11:12:09 -2105.682857 20.0166 BFGS: 179 11:12:09 -2107.783685 19.9829 BFGS: 180 11:12:09 -2109.857590 19.9499 BFGS: 181 11:12:10 -2111.896315 19.9121 BFGS: 182 11:12:10 -2113.894277 19.8671 BFGS: 183 11:12:11 -2115.840427 19.8151 BFGS: 184 11:12:11 -2117.724913 19.7554 BFGS: 185 11:12:12 -2119.537648 19.6873 BFGS: 186 11:12:13 -2121.270241 19.6105 BFGS: 187 11:12:13 -2122.919457 19.5247 BFGS: 188 11:12:14 -2124.488648 19.4303 BFGS: 189 11:12:15 -2125.989714 19.3286 BFGS: 190 11:12:15 -2127.436537 19.2206 BFGS: 191 11:12:16 -2128.840568 19.1076 BFGS: 192 11:12:16 -2130.209288 18.9984 BFGS: 193 11:12:17 -2131.544809 18.8777 BFGS: 194 11:12:17 -2132.855320 18.7559 BFGS: 195 11:12:18 -2134.141571 18.6298 BFGS: 196 11:12:19 -2135.405346 18.5016 BFGS: 197 11:12:19 -2136.650499 18.3715 BFGS: 198 11:12:20 -2137.877542 18.2397 BFGS: 199 11:12:21 -2139.089178 18.1065 BFGS: 200 11:12:21 -2140.286084 17.9719 BFGS: 201 11:12:22 -2141.470266 17.8361 BFGS: 202 11:12:22 -2142.642259 17.6992 BFGS: 203 11:12:23 -2143.803792 17.5647 BFGS: 204 11:12:23 -2144.954690 17.4258 BFGS: 205 11:12:24 -2146.093064 17.2860 BFGS: 206 11:12:25 -2147.226589 17.1455 BFGS: 207 11:12:25 -2148.347784 17.0042 BFGS: 208 11:12:26 -2149.465564 16.8624 BFGS: 209 11:12:26 -2150.570135 16.7199 BFGS: 210 11:12:26 -2151.673428 16.5771 BFGS: 211 11:12:27 -2152.761054 16.4336 BFGS: 212 11:12:27 -2153.851417 16.2946 BFGS: 213 11:12:28 -2154.919876 16.1550 BFGS: 214 11:12:28 -2155.997787 16.0109 BFGS: 215 11:12:29 -2157.043717 15.8659 BFGS: 216 11:12:29 -2158.113279 15.7310 BFGS: 217 11:12:29 -2159.137549 15.5858 BFGS: 218 11:12:29 -2160.193926 15.4417 BFGS: 219 11:12:30 -2161.206657 15.2970 BFGS: 220 11:12:30 -2162.243157 15.1534 BFGS: 221 11:12:30 -2163.250201 15.0098 BFGS: 222 11:12:30 -2164.267040 14.8671 BFGS: 223 11:12:31 -2165.266162 14.7249 BFGS: 224 11:12:31 -2166.269632 14.5941 BFGS: 225 11:12:31 -2167.259836 14.4536 BFGS: 226 11:12:31 -2168.251908 14.3142 BFGS: 227 11:12:31 -2169.236644 14.1757 BFGS: 228 11:12:32 -2170.222382 14.0382 BFGS: 229 11:12:32 -2171.203892 13.9018 BFGS: 230 11:12:32 -2172.187001 13.7663 BFGS: 231 11:12:33 -2173.168688 14.0034 BFGS: 232 11:12:33 -2174.153522 14.4003 BFGS: 233 11:12:33 -2175.139837 14.7909 BFGS: 234 11:12:34 -2176.131645 15.1863 BFGS: 235 11:12:34 -2177.128236 15.5762 BFGS: 236 11:12:35 -2178.133533 15.9697 BFGS: 237 11:12:35 -2179.147635 16.3582 BFGS: 238 11:12:35 -2180.174765 16.7497 BFGS: 239 11:12:36 -2181.215819 17.1363 BFGS: 240 11:12:37 -2182.275719 17.5256 BFGS: 241 11:12:37 -2183.356286 17.9048 BFGS: 242 11:12:38 -2184.462634 18.2939 BFGS: 243 11:12:38 -2185.597659 18.6722 BFGS: 244 11:12:39 -2186.769431 19.0572 BFGS: 245 11:12:39 -2187.979444 19.4298 BFGS: 246 11:12:40 -2189.240528 19.8085 BFGS: 247 11:12:40 -2190.554115 20.1690 BFGS: 248 11:12:41 -2191.933791 20.5355 BFGS: 249 11:12:41 -2193.377392 20.8715 BFGS: 250 11:12:42 -2194.899416 21.2115 BFGS: 251 11:12:42 -2196.485582 21.4958 BFGS: 252 11:12:43 -2198.146077 21.7784 BFGS: 253 11:12:43 -2199.834068 21.9480 BFGS: 254 11:12:44 -2201.546584 22.1077 BFGS: 255 11:12:44 -2203.169375 22.0314 BFGS: 256 11:12:45 -2204.693720 21.9419 BFGS: 257 11:12:45 -2205.928524 21.3256 BFGS: 258 11:12:45 -2206.823989 20.8917 BFGS: 259 11:12:46 -2207.451517 19.5769 BFGS: 260 11:12:46 -2207.993441 18.9384 BFGS: 261 11:12:46 -2208.507069 17.4997 BFGS: 262 11:12:47 -2209.039133 16.4772 BFGS: 263 11:12:47 -2209.581921 15.2665 BFGS: 264 11:12:47 -2210.130385 14.2120 BFGS: 265 11:12:48 -2210.673218 13.1883 BFGS: 266 11:12:48 -2211.208068 12.5470 BFGS: 267 11:12:48 -2211.735068 12.8466 BFGS: 268 11:12:48 -2212.257416 13.1422 BFGS: 269 11:12:49 -2212.778920 13.4319 BFGS: 270 11:12:49 -2213.303298 13.7145 BFGS: 271 11:12:49 -2213.833535 13.9897 BFGS: 272 11:12:50 -2214.371772 14.2571 BFGS: 273 11:12:50 -2214.919841 14.5137 BFGS: 274 11:12:50 -2215.476599 14.7637 BFGS: 275 11:12:51 -2216.040089 15.0073 BFGS: 276 11:12:51 -2216.612943 15.2420 BFGS: 277 11:12:51 -2217.191321 15.4695 BFGS: 278 11:12:52 -2217.772712 15.6872 BFGS: 279 11:12:52 -2218.353578 15.8930 BFGS: 280 11:12:52 -2218.923313 16.0807 BFGS: 281 11:12:53 -2219.481480 16.2518 BFGS: 282 11:12:53 -2220.040587 16.3730 BFGS: 283 11:12:54 -2220.410623 16.2922 BFGS: 284 11:12:54 -2221.138323 18.0260 BFGS: 285 11:12:54 -2221.715038 20.6366 BFGS: 286 11:12:55 -2222.669606 24.0729 BFGS: 287 11:12:55 -2223.985132 26.9994 BFGS: 288 11:12:55 -2224.827552 28.5795 BFGS: 289 11:12:56 -2225.564256 29.8331 BFGS: 290 11:12:56 -2226.259175 30.9714 BFGS: 291 11:12:56 -2226.927227 32.0222 BFGS: 292 11:12:57 -2227.573928 33.0181 BFGS: 293 11:12:57 -2228.201189 33.9655 BFGS: 294 11:12:57 -2228.810487 34.8775 BFGS: 295 11:12:58 -2229.402573 35.7554 BFGS: 296 11:12:58 -2229.978295 36.6038 BFGS: 297 11:12:58 -2230.537642 37.4356 BFGS: 298 11:12:58 -2231.082778 38.2349 BFGS: 299 11:12:58 -2231.613126 39.0432 BFGS: 300 11:12:59 -2232.129787 39.7802 BFGS: 301 11:12:59 -2232.633679 40.5070 BFGS: 302 11:12:59 -2233.125482 41.1960 BFGS: 303 11:12:59 -2233.607120 41.8686 BFGS: 304 11:13:00 -2234.077763 42.5159 BFGS: 305 11:13:00 -2234.539901 43.1268 BFGS: 306 11:13:00 -2234.993903 43.7235 BFGS: 307 11:13:01 -2235.441183 44.2841 BFGS: 308 11:13:01 -2235.882783 44.8236 BFGS: 309 11:13:01 -2236.318217 45.3945 BFGS: 310 11:13:02 -2236.749607 45.8689 BFGS: 311 11:13:02 -2237.177669 46.3482 BFGS: 312 11:13:02 -2237.602449 46.7737 BFGS: 313 11:13:03 -2238.025074 47.2040 BFGS: 314 11:13:03 -2238.445098 47.5752 BFGS: 315 11:13:04 -2238.863875 47.9642 BFGS: 316 11:13:04 -2239.280756 48.2787 BFGS: 317 11:13:04 -2239.696734 48.6422 BFGS: 318 11:13:05 -2240.111024 48.8952 BFGS: 319 11:13:05 -2240.525388 49.2250 BFGS: 320 11:13:05 -2240.937543 49.4154 BFGS: 321 11:13:05 -2241.350950 49.7291 BFGS: 322 11:13:06 -2241.761662 49.8505 BFGS: 323 11:13:06 -2242.174619 50.1502 BFGS: 324 11:13:06 -2242.584657 50.2153 BFGS: 325 11:13:07 -2242.997660 50.4802 BFGS: 326 11:13:07 -2243.408827 50.5177 BFGS: 327 11:13:07 -2243.822872 50.7353 BFGS: 328 11:13:07 -2244.236686 50.7662 BFGS: 329 11:13:08 -2244.654470 50.9172 BFGS: 330 11:13:08 -2245.072998 50.9647 BFGS: 331 11:13:09 -2245.496542 51.0516 BFGS: 332 11:13:10 -2245.924000 51.0821 BFGS: 333 11:13:10 -2246.357742 51.1339 BFGS: 334 11:13:11 -2246.797873 51.1429 BFGS: 335 11:13:11 -2247.246516 51.1626 BFGS: 336 11:13:12 -2247.704561 51.1490 BFGS: 337 11:13:12 -2248.174193 51.1385 BFGS: 338 11:13:13 -2248.656937 51.1008 BFGS: 339 11:13:13 -2249.155563 51.0634 BFGS: 340 11:13:14 -2249.671373 51.0138 BFGS: 341 11:13:14 -2250.206834 50.9449 BFGS: 342 11:13:15 -2250.765182 50.8507 BFGS: 343 11:13:15 -2251.348883 50.7437 BFGS: 344 11:13:16 -2251.961995 50.6237 BFGS: 345 11:13:16 -2252.604851 50.5190 BFGS: 346 11:13:17 -2253.284876 50.3364 BFGS: 347 11:13:18 -2254.003366 50.1763 BFGS: 348 11:13:18 -2254.765604 49.9647 BFGS: 349 11:13:19 -2255.574423 49.7524 BFGS: 350 11:13:19 -2256.434756 49.5001 BFGS: 351 11:13:20 -2257.350428 49.2337 BFGS: 352 11:13:20 -2258.326423 48.9310 BFGS: 353 11:13:21 -2259.367334 48.6054 BFGS: 354 11:13:22 -2260.478479 48.2434 BFGS: 355 11:13:22 -2261.667156 47.8515 BFGS: 356 11:13:23 -2262.927821 47.4670 BFGS: 357 11:13:23 -2264.279870 46.9749 BFGS: 358 11:13:24 -2265.722076 46.4889 BFGS: 359 11:13:24 -2267.267181 45.9310 BFGS: 360 11:13:25 -2268.920262 45.3477 BFGS: 361 11:13:25 -2270.691292 44.7069 BFGS: 362 11:13:26 -2272.588543 44.0267 BFGS: 363 11:13:26 -2274.622855 43.2947 BFGS: 364 11:13:27 -2276.793359 42.5579 BFGS: 365 11:13:28 -2279.122295 41.7319 BFGS: 366 11:13:28 -2281.613884 40.8966 BFGS: 367 11:13:28 -2284.266440 40.0471 BFGS: 368 11:13:28 -2287.091257 39.1944 BFGS: 369 11:13:29 -2290.068898 38.3944 BFGS: 370 11:13:29 -2293.190743 37.6541 BFGS: 371 11:13:29 -2296.417991 37.0355 BFGS: 372 11:13:29 -2299.706497 36.5488 BFGS: 373 11:13:29 -2303.023524 36.1676 BFGS: 374 11:13:30 -2306.353602 35.8522 BFGS: 375 11:13:30 -2309.649544 35.5719 BFGS: 376 11:13:31 -2312.988789 35.1297 BFGS: 377 11:13:31 -2316.431216 34.4679 BFGS: 378 11:13:31 -2320.096878 33.4092 BFGS: 379 11:13:32 -2324.178812 31.7243 BFGS: 380 11:13:32 -2329.224418 28.6339 BFGS: 381 11:13:32 -2334.886805 23.3604 BFGS: 382 11:13:32 -2340.740515 15.0777 BFGS: 383 11:13:32 -2342.768033 13.1544 BFGS: 384 11:13:32 -2344.516925 12.7222 BFGS: 385 11:13:32 -2346.170670 12.3157 BFGS: 386 11:13:33 -2347.770805 11.9255 BFGS: 387 11:13:33 -2349.332809 11.5501 BFGS: 388 11:13:33 -2350.863346 11.1805 BFGS: 389 11:13:34 -2352.365499 10.8206 BFGS: 390 11:13:34 -2353.840433 10.4670 BFGS: 391 11:13:34 -2355.288845 10.1165 BFGS: 392 11:13:35 -2356.709953 9.7710 BFGS: 393 11:13:35 -2358.103966 9.4350 BFGS: 394 11:13:35 -2359.468886 9.1005 BFGS: 395 11:13:36 -2360.806683 8.7682 BFGS: 396 11:13:36 -2362.115903 8.4399 BFGS: 397 11:13:36 -2363.396154 8.1155 BFGS: 398 11:13:37 -2364.647093 7.7949 BFGS: 399 11:13:37 -2365.868688 7.4805 BFGS: 400 11:13:37 -2367.060417 7.4094 BFGS: 401 11:13:38 -2368.221841 7.3410 BFGS: 402 11:13:38 -2369.353176 7.2757 BFGS: 403 11:13:38 -2370.454153 7.2124 BFGS: 404 11:13:39 -2371.525091 7.1511 BFGS: 405 11:13:39 -2372.566104 7.0941 BFGS: 406 11:13:40 -2373.575565 7.0330 BFGS: 407 11:13:40 -2374.554493 6.9749 BFGS: 408 11:13:41 -2375.502665 6.9176 BFGS: 409 11:13:41 -2376.420416 6.8613 BFGS: 410 11:13:41 -2377.306911 6.8056 BFGS: 411 11:13:42 -2378.162905 6.7509 BFGS: 412 11:13:42 -2378.986803 6.6917 BFGS: 413 11:13:43 -2379.781066 6.6417 BFGS: 414 11:13:43 -2380.544556 6.5896 BFGS: 415 11:13:43 -2381.276341 6.5353 BFGS: 416 11:13:44 -2381.977914 6.4867 BFGS: 417 11:13:44 -2382.648860 6.4363 BFGS: 418 11:13:44 -2383.287999 6.3845 BFGS: 419 11:13:45 -2383.896793 6.3348 BFGS: 420 11:13:45 -2384.474429 6.2840 BFGS: 421 11:13:45 -2385.020902 6.2331 BFGS: 422 11:13:46 -2385.536104 6.1820 BFGS: 423 11:13:46 -2386.019957 6.1308 BFGS: 424 11:13:46 -2386.472378 6.0795 BFGS: 425 11:13:47 -2386.893590 6.0281 BFGS: 426 11:13:47 -2387.283226 6.0083 BFGS: 427 11:13:48 -2387.641853 6.1205 BFGS: 428 11:13:48 -2387.968320 6.2307 BFGS: 429 11:13:48 -2388.263452 6.3415 BFGS: 430 11:13:49 -2388.526667 6.4413 BFGS: 431 11:13:49 -2388.757711 6.5412 BFGS: 432 11:13:49 -2388.956200 6.6368 BFGS: 433 11:13:50 -2389.122531 6.7246 BFGS: 434 11:13:50 -2389.256205 6.8104 BFGS: 435 11:13:50 -2389.357467 6.8862 BFGS: 436 11:13:51 -2389.426863 6.9507 BFGS: 437 11:13:51 -2389.465791 6.9843 BFGS: 438 11:13:51 -2389.490788 6.9709 BFGS: 439 11:13:52 -2389.561592 6.8664 BFGS: 440 11:13:52 -2389.642643 6.6982 BFGS: 441 11:13:53 -2389.702215 6.9992 BFGS: 442 11:13:53 -2389.738915 7.1294 BFGS: 443 11:13:54 -2389.756697 7.1394 BFGS: 444 11:13:54 -2389.766166 7.1055 BFGS: 445 11:13:54 -2389.804343 6.9808 BFGS: 446 11:13:55 -2389.886304 6.7599 BFGS: 447 11:13:55 -2390.048653 6.4428 BFGS: 448 11:13:56 -2390.330549 6.1133 BFGS: 449 11:13:56 -2390.790834 6.0732 BFGS: 450 11:13:57 -2391.502605 6.0280 BFGS: 451 11:13:57 -2392.622654 5.9682 BFGS: 452 11:13:58 -2393.880661 5.8649 BFGS: 453 11:13:58 -2394.885149 5.6741 BFGS: 454 11:13:58 -2395.289965 5.5585 BFGS: 455 11:13:59 -2395.615074 5.4633 BFGS: 456 11:13:59 -2395.764465 5.3503 BFGS: 457 11:14:00 -2395.802619 5.3128 BFGS: 458 11:14:00 -2395.842207 5.2137 BFGS: 459 11:14:00 -2395.853315 5.1753 BFGS: 460 11:14:01 -2395.864364 5.1025 BFGS: 461 11:14:01 -2395.866620 5.0868 BFGS: 462 11:14:02 -2395.872792 5.0554 BFGS: 463 11:14:02 -2395.880607 5.0310 BFGS: 464 11:14:03 -2395.903911 4.9776 BFGS: 465 11:14:03 -2395.958620 4.8773 BFGS: 466 11:14:03 -2396.101246 4.6534 BFGS: 467 11:14:04 -2396.278564 4.4336 BFGS: 468 11:14:04 -2396.479675 4.2317 BFGS: 469 11:14:05 -2396.697633 4.0342 BFGS: 470 11:14:05 -2396.928526 3.8418 BFGS: 471 11:14:05 -2397.167337 3.6536 BFGS: 472 11:14:06 -2397.410241 3.4683 BFGS: 473 11:14:06 -2397.654004 3.2852 BFGS: 474 11:14:06 -2397.895937 3.1111 BFGS: 475 11:14:07 -2398.132456 2.9281 BFGS: 476 11:14:07 -2398.363264 2.7494 BFGS: 477 11:14:08 -2398.585999 2.5714 BFGS: 478 11:14:08 -2398.798986 2.3941 BFGS: 479 11:14:08 -2399.000994 2.2235 BFGS: 480 11:14:09 -2399.190200 2.0466 BFGS: 481 11:14:09 -2399.367278 1.8703 BFGS: 482 11:14:09 -2399.530980 1.6945 BFGS: 483 11:14:10 -2399.680611 1.5190 BFGS: 484 11:14:10 -2399.815736 1.3431 BFGS: 485 11:14:11 -2399.936322 1.1689 BFGS: 486 11:14:11 -2400.041443 0.9962 BFGS: 487 11:14:11 -2400.130354 0.8222 BFGS: 488 11:14:12 -2400.203158 0.6517 BFGS: 489 11:14:12 -2400.259691 0.4867 BFGS: 490 11:14:13 -2400.299668 0.3196 BFGS: 491 11:14:13 -2400.322739 0.1500 BFGS: 492 11:14:14 -2400.328692 0.0094 BFGS: 493 11:14:14 -2400.328702 0.0074 BFGS: 494 11:14:14 -2400.328711 0.0025 BFGS: 495 11:14:15 -2400.328711 0.0011 BFGS: 496 11:14:15 -2400.328712 0.0001 BFGS: 497 11:14:16 -2400.328712 0.0000 BFGS: 498 11:14:16 -2400.328712 0.0000 BFGS: 499 11:14:17 -2400.328712 0.0000 BFGS: 500 11:14:17 -2400.328712 0.0000 BFGS: 501 11:14:17 -2400.328712 0.0000 BFGS: 502 11:14:18 -2400.328712 0.0000 Minimization converged after 502 steps. Maximum force component: 2.4525978696572025e-09 eV/Angstrom Maximum stress component: 1.0275963182540602e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 3.09497264e-01] [0.00000000e+00 1.28599438e-17 1.90502736e-01] [6.66666667e-01 3.33333333e-01 6.42830597e-01] [6.66666667e-01 3.33333333e-01 5.23836070e-01] [3.33333333e-01 6.66666667e-01 9.76163930e-01] [3.33333333e-01 6.66666667e-01 8.57169403e-01] [4.03791655e-17 0.00000000e+00 6.90502736e-01] [4.50862316e-17 0.00000000e+00 8.09497264e-01] [6.66666667e-01 3.33333333e-01 2.38360698e-02] [6.66666667e-01 3.33333333e-01 1.42830597e-01] [3.33333333e-01 6.66666667e-01 3.57169403e-01] [3.33333333e-01 6.66666667e-01 4.76163930e-01] [0.00000000e+00 0.00000000e+00 3.71202697e-01] [0.00000000e+00 1.92092984e-17 1.28797303e-01] [6.66666667e-01 3.33333333e-01 7.04536031e-01] [6.66666667e-01 3.33333333e-01 4.62130636e-01] [3.33333333e-01 6.66666667e-01 3.78693640e-02] [3.33333333e-01 6.66666667e-01 7.95463969e-01] [0.00000000e+00 3.31468891e-17 6.28797303e-01] [1.88520870e-16 0.00000000e+00 8.71202697e-01] [6.66666667e-01 3.33333333e-01 9.62130636e-01] [6.66666667e-01 3.33333333e-01 2.04536031e-01] [3.33333333e-01 6.66666667e-01 2.95463969e-01] [3.33333333e-01 6.66666667e-01 5.37869364e-01] [1.28532366e-01 6.42997189e-18 2.50000000e-01] [1.00000000e+00 1.28532366e-01 2.50000000e-01] [8.71467634e-01 8.71467634e-01 2.50000000e-01] [7.95199033e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 4.61865700e-01 5.83333333e-01] [5.38134300e-01 2.04800967e-01 5.83333333e-01] [4.61865700e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 7.95199033e-01 9.16666667e-01] [2.04800967e-01 5.38134300e-01 9.16666667e-01] [8.71467634e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 8.71467634e-01 7.50000000e-01] [1.28532366e-01 1.28532366e-01 7.50000000e-01] [5.38134300e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 2.04800967e-01 8.33333333e-02] [7.95199033e-01 4.61865700e-01 8.33333333e-02] [2.04800967e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 5.38134300e-01 4.16666667e-01] [4.61865700e-01 7.95199033e-01 4.16666667e-01] [4.23315240e-01 1.52228577e-01 1.94703512e-01] [8.47771423e-01 2.71086663e-01 1.94703512e-01] [7.28913337e-01 5.76684760e-01 1.94703512e-01] [1.52228577e-01 4.23315240e-01 3.05296488e-01] [2.71086663e-01 8.47771423e-01 3.05296488e-01] [5.76684760e-01 7.28913337e-01 3.05296488e-01] [8.99819065e-02 4.85561910e-01 5.28036845e-01] [5.14438090e-01 6.04419997e-01 5.28036845e-01] [3.95580003e-01 9.10018093e-01 5.28036845e-01] [8.18895243e-01 7.56648573e-01 6.38629822e-01] [9.37753330e-01 1.81104757e-01 6.38629822e-01] [2.43351427e-01 6.22466700e-02 6.38629822e-01] [7.56648573e-01 8.18895243e-01 8.61370178e-01] [1.81104757e-01 9.37753330e-01 8.61370178e-01] [6.22466700e-02 2.43351427e-01 8.61370178e-01] [4.85561910e-01 8.99819065e-02 9.71963155e-01] [6.04419997e-01 5.14438090e-01 9.71963155e-01] [9.10018093e-01 3.95580003e-01 9.71963155e-01] [5.76684760e-01 8.47771423e-01 8.05296488e-01] [1.52228577e-01 7.28913337e-01 8.05296488e-01] [2.71086663e-01 4.23315240e-01 8.05296488e-01] [8.47771423e-01 5.76684760e-01 6.94703512e-01] [7.28913337e-01 1.52228577e-01 6.94703512e-01] [4.23315240e-01 2.71086663e-01 6.94703512e-01] [2.43351427e-01 1.81104757e-01 1.38629822e-01] [8.18895243e-01 6.22466700e-02 1.38629822e-01] [9.37753330e-01 7.56648573e-01 1.38629822e-01] [5.14438090e-01 9.10018093e-01 2.80368450e-02] [3.95580003e-01 4.85561910e-01 2.80368450e-02] [8.99819065e-02 6.04419997e-01 2.80368450e-02] [9.10018093e-01 5.14438090e-01 4.71963155e-01] [4.85561910e-01 3.95580003e-01 4.71963155e-01] [6.04419997e-01 8.99819065e-02 4.71963155e-01] [1.81104757e-01 2.43351427e-01 3.61370178e-01] [6.22466700e-02 8.18895243e-01 3.61370178e-01] [7.56648573e-01 9.37753330e-01 3.61370178e-01] [0.00000000e+00 2.67975345e-17 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.76214139e-01 6.42997189e-18 2.50000000e-01] [1.00000000e+00 5.76214139e-01 2.50000000e-01] [4.23785861e-01 4.23785861e-01 2.50000000e-01] [2.42880805e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.09547472e-01 5.83333333e-01] [9.04525280e-02 7.57119195e-01 5.83333333e-01] [9.09547472e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.42880805e-01 9.16666667e-01] [7.57119195e-01 9.04525280e-02 9.16666667e-01] [4.23785861e-01 0.00000000e+00 7.50000000e-01] [1.00000000e+00 4.23785861e-01 7.50000000e-01] [5.76214139e-01 5.76214139e-01 7.50000000e-01] [9.04525280e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.57119195e-01 8.33333333e-02] [2.42880805e-01 9.09547472e-01 8.33333333e-02] [7.57119195e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.04525280e-02 4.16666667e-01] [9.09547472e-01 2.42880805e-01 4.16666667e-01]] cellpar = Cell([[5.948265862652149, 3.329946627541831e-17, -1.7989054835621336e-16], [-2.974132931326074, 5.15134934552047, -2.064501750467522e-15], [-1.5105613439317833e-15, -1.4096067715565452e-14, 31.927291608503765]]) forces = [[-1.16026128e-25 -1.08284213e-24 2.45259787e-09] [ 1.16032385e-25 1.08284574e-24 -2.45259787e-09] [-1.16032385e-25 -1.08283490e-24 2.45259787e-09] [ 1.16038641e-25 1.08284935e-24 -2.45259787e-09] [-1.16026128e-25 -1.08283761e-24 2.45259787e-09] [ 1.16030299e-25 1.08284935e-24 -2.45259787e-09] [ 1.16046983e-25 1.08282045e-24 -2.45259787e-09] [-1.16046983e-25 -1.08283490e-24 2.45259787e-09] [ 1.16038641e-25 1.08282768e-24 -2.45259787e-09] [-1.16053240e-25 -1.08283851e-24 2.45259787e-09] [ 1.16034470e-25 1.08284213e-24 -2.45259787e-09] [-1.16049069e-25 -1.08284574e-24 2.45259787e-09] [ 3.27935056e-26 3.06641097e-25 -6.94535519e-10] [-3.27184280e-26 -3.06698891e-25 6.94535519e-10] [ 3.27434539e-26 3.06727789e-25 -6.94535519e-10] [-3.27768217e-26 -3.06669994e-25 6.94535519e-10] [ 3.27533599e-26 3.06698891e-25 -6.94535519e-10] [-3.27267699e-26 -3.06698891e-25 6.94535519e-10] [-3.27434539e-26 -3.06785584e-25 6.94535519e-10] [ 3.27935056e-26 3.06641097e-25 -6.94535519e-10] [-3.27768217e-26 -3.06756686e-25 6.94535519e-10] [ 3.27768217e-26 3.06641097e-25 -6.94535519e-10] [-3.27935056e-26 -3.06756686e-25 6.94535519e-10] [ 3.28435574e-26 3.06612199e-25 -6.94535519e-10] [-1.04404989e-09 -5.81588237e-27 3.15970871e-26] [ 5.22024944e-10 -9.04173725e-10 3.62278157e-25] [ 5.22024944e-10 9.04173725e-10 -3.93894833e-25] [-1.04404989e-09 -5.84477977e-27 3.14403731e-26] [ 5.22024944e-10 -9.04173725e-10 3.62303343e-25] [ 5.22024944e-10 9.04173725e-10 -3.94026361e-25] [-1.04404989e-09 -5.81588237e-27 3.14851485e-26] [ 5.22024944e-10 -9.04173725e-10 3.62275358e-25] [ 5.22024944e-10 9.04173725e-10 -3.93894833e-25] [ 1.04404989e-09 5.90257459e-27 -3.15774979e-26] [-5.22024944e-10 9.04173725e-10 -3.62548209e-25] [-5.22024944e-10 -9.04173725e-10 3.93936810e-25] [ 1.04404989e-09 5.85922848e-27 -3.17090258e-26] [-5.22024944e-10 9.04173725e-10 -3.62499236e-25] [-5.22024944e-10 -9.04173725e-10 3.93805282e-25] [ 1.04404989e-09 5.90257459e-27 -3.15719010e-26] [-5.22024944e-10 9.04173725e-10 -3.62418080e-25] [-5.22024944e-10 -9.04173725e-10 3.93981586e-25] [-7.76275301e-11 3.46572170e-10 1.67381129e-10] [-2.61326539e-10 -2.40513498e-10 1.67381129e-10] [ 3.38954069e-10 -1.06058672e-10 1.67381129e-10] [ 3.38954069e-10 1.06058672e-10 -1.67381129e-10] [-7.76275301e-11 -3.46572170e-10 -1.67381129e-10] [-2.61326539e-10 2.40513498e-10 -1.67381129e-10] [-7.76275301e-11 3.46572170e-10 1.67381129e-10] [-2.61326539e-10 -2.40513498e-10 1.67381129e-10] [ 3.38954069e-10 -1.06058672e-10 1.67381129e-10] [ 3.38954069e-10 1.06058672e-10 -1.67381129e-10] [-7.76275301e-11 -3.46572170e-10 -1.67381129e-10] [-2.61326539e-10 2.40513498e-10 -1.67381129e-10] [-7.76275301e-11 3.46572170e-10 1.67381129e-10] [-2.61326539e-10 -2.40513498e-10 1.67381129e-10] [ 3.38954069e-10 -1.06058672e-10 1.67381129e-10] [ 3.38954069e-10 1.06058672e-10 -1.67381129e-10] [-7.76275301e-11 -3.46572170e-10 -1.67381129e-10] [-2.61326539e-10 2.40513498e-10 -1.67381129e-10] [ 7.76275301e-11 -3.46572170e-10 -1.67381129e-10] [ 2.61326539e-10 2.40513498e-10 -1.67381129e-10] [-3.38954069e-10 1.06058672e-10 -1.67381129e-10] [-3.38954069e-10 -1.06058672e-10 1.67381129e-10] [ 7.76275301e-11 3.46572170e-10 1.67381129e-10] [ 2.61326539e-10 -2.40513498e-10 1.67381129e-10] [ 7.76275301e-11 -3.46572170e-10 -1.67381129e-10] [ 2.61326539e-10 2.40513498e-10 -1.67381129e-10] [-3.38954069e-10 1.06058672e-10 -1.67381129e-10] [-3.38954069e-10 -1.06058672e-10 1.67381129e-10] [ 7.76275301e-11 3.46572170e-10 1.67381129e-10] [ 2.61326539e-10 -2.40513498e-10 1.67381129e-10] [ 7.76275301e-11 -3.46572170e-10 -1.67381129e-10] [ 2.61326539e-10 2.40513498e-10 -1.67381129e-10] [-3.38954069e-10 1.06058672e-10 -1.67381129e-10] [-3.38954069e-10 -1.06058672e-10 1.67381129e-10] [ 7.76275301e-11 3.46572170e-10 1.67381129e-10] [ 2.61326539e-10 -2.40513498e-10 1.67381129e-10] [-3.81319293e-44 -3.55834776e-43 8.05958149e-28] [ 3.33654381e-44 3.11355429e-43 -7.05213380e-28] [ 6.51715888e-31 -6.77283018e-31 -5.70887022e-28] [-4.23688103e-44 -3.95371973e-43 8.95509055e-28] [-3.81319293e-44 -3.55834776e-43 8.05958149e-28] [ 3.38950482e-44 3.16297578e-43 -7.16407244e-28] [-2.34931707e-09 -1.30941063e-26 7.02433099e-26] [ 1.17465853e-09 -2.03456826e-09 8.15382340e-25] [ 1.17465853e-09 2.03456826e-09 -8.86743637e-25] [-2.34931707e-09 -1.27473374e-26 7.15641857e-26] [ 1.17465853e-09 -2.03456826e-09 8.15218630e-25] [ 1.17465853e-09 2.03456826e-09 -8.85674623e-25] [-2.34931707e-09 -1.30941063e-26 7.01985344e-26] [ 1.17465853e-09 -2.03456826e-09 8.15526461e-25] [ 1.17465853e-09 2.03456826e-09 -8.86799606e-25] [ 2.34931707e-09 1.32096959e-26 -7.04895749e-26] [-1.17465853e-09 2.03456826e-09 -8.15257808e-25] [-1.17465853e-09 -2.03456826e-09 8.86620504e-25] [ 2.34931707e-09 1.36142597e-26 -7.15865734e-26] [-1.17465853e-09 2.03456826e-09 -8.15571236e-25] [-1.17465853e-09 -2.03456826e-09 8.86441402e-25] [ 2.34931707e-09 1.32096959e-26 -7.04895749e-26] [-1.17465853e-09 2.03456826e-09 -8.15280196e-25] [-1.17465853e-09 -2.03456826e-09 8.86497372e-25]] stress = [ 1.02759632e-10 1.02759632e-10 8.38558527e-11 1.13034145e-25 -4.90571340e-26 1.37420959e-26] energy per atom = -23.5326344269737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0