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 13:23:01 -92.262904 102.5967 BFGS: 1 13:23:02 -300.662129 86.2215 BFGS: 2 13:23:03 -473.135411 79.9278 BFGS: 3 13:23:03 -571.052052 73.2104 BFGS: 4 13:23:03 -659.923066 70.8801 BFGS: 5 13:23:04 -731.183305 68.8135 BFGS: 6 13:23:04 -801.132226 66.7167 BFGS: 7 13:23:05 -872.421522 64.4215 BFGS: 8 13:23:06 -947.111453 61.7752 BFGS: 9 13:23:07 -1026.063663 58.6737 BFGS: 10 13:23:07 -1109.228026 55.0591 BFGS: 11 13:23:08 -1195.871604 50.8754 BFGS: 12 13:23:10 -1268.668097 48.0595 BFGS: 13 13:23:10 -1327.845105 46.0112 BFGS: 14 13:23:11 -1377.570625 43.8893 BFGS: 15 13:23:11 -1420.353472 41.7228 BFGS: 16 13:23:11 -1457.742612 39.5402 BFGS: 17 13:23:12 -1490.447125 37.3715 BFGS: 18 13:23:12 -1518.719606 35.2767 BFGS: 19 13:23:13 -1542.619179 33.3206 BFGS: 20 13:23:14 -1562.372619 31.5543 BFGS: 21 13:23:14 -1578.466033 29.9980 BFGS: 22 13:23:16 -1591.562731 28.6410 BFGS: 23 13:23:16 -1602.330505 27.4556 BFGS: 24 13:23:17 -1611.332454 26.4124 BFGS: 25 13:23:18 -1619.001053 25.4875 BFGS: 26 13:23:20 -1625.654970 24.6633 BFGS: 27 13:23:20 -1631.526300 23.9273 BFGS: 28 13:23:22 -1636.786482 23.2651 BFGS: 29 13:23:22 -1641.551769 22.6703 BFGS: 30 13:23:23 -1645.929470 22.1330 BFGS: 31 13:23:23 -1649.992138 21.6466 BFGS: 32 13:23:24 -1653.798298 21.1997 BFGS: 33 13:23:25 -1657.394144 20.7899 BFGS: 34 13:23:26 -1660.817423 20.4120 BFGS: 35 13:23:26 -1664.097718 20.0619 BFGS: 36 13:23:27 -1667.261122 19.7350 BFGS: 37 13:23:27 -1670.328122 19.4275 BFGS: 38 13:23:28 -1673.315948 19.1363 BFGS: 39 13:23:29 -1676.238875 18.8589 BFGS: 40 13:23:29 -1679.108849 18.5926 BFGS: 41 13:23:30 -1681.935848 18.3353 BFGS: 42 13:23:30 -1684.728257 18.0874 BFGS: 43 13:23:31 -1687.493037 17.8420 BFGS: 44 13:23:31 -1690.236449 17.6005 BFGS: 45 13:23:32 -1692.962770 17.3614 BFGS: 46 13:23:32 -1695.675519 17.1238 BFGS: 47 13:23:33 -1698.377471 16.8892 BFGS: 48 13:23:33 -1701.070952 16.6515 BFGS: 49 13:23:34 -1703.756983 16.4138 BFGS: 50 13:23:35 -1706.436155 16.1758 BFGS: 51 13:23:36 -1709.108792 15.9374 BFGS: 52 13:23:37 -1711.774979 15.6988 BFGS: 53 13:23:38 -1714.434723 15.4601 BFGS: 54 13:23:38 -1717.083888 15.2221 BFGS: 55 13:23:39 -1719.727176 14.9792 BFGS: 56 13:23:40 -1722.360741 14.7416 BFGS: 57 13:23:41 -1724.988384 14.5040 BFGS: 58 13:23:42 -1727.609615 14.2668 BFGS: 59 13:23:43 -1730.223903 14.0301 BFGS: 60 13:23:44 -1732.831104 13.7917 BFGS: 61 13:23:45 -1735.433900 13.5551 BFGS: 62 13:23:45 -1738.030539 13.3191 BFGS: 63 13:23:46 -1740.620561 13.0837 BFGS: 64 13:23:47 -1743.200684 12.8478 BFGS: 65 13:23:47 -1745.773826 12.6123 BFGS: 66 13:23:48 -1748.339741 12.3778 BFGS: 67 13:23:49 -1750.898621 12.1442 BFGS: 68 13:23:49 -1753.449508 11.9116 BFGS: 69 13:23:50 -1755.992199 11.6805 BFGS: 70 13:23:50 -1758.526452 11.4509 BFGS: 71 13:23:51 -1761.052326 11.2228 BFGS: 72 13:23:52 -1763.570455 10.9955 BFGS: 73 13:23:52 -1766.080007 10.7711 BFGS: 74 13:23:53 -1768.580673 10.5762 BFGS: 75 13:23:53 -1771.072756 10.4928 BFGS: 76 13:23:54 -1773.554295 10.4085 BFGS: 77 13:23:54 -1776.027472 10.3253 BFGS: 78 13:23:55 -1778.496388 10.2468 BFGS: 79 13:23:56 -1780.957010 10.1658 BFGS: 80 13:23:56 -1783.410503 10.0849 BFGS: 81 13:23:56 -1785.856114 10.0048 BFGS: 82 13:23:57 -1788.294288 9.9256 BFGS: 83 13:23:57 -1790.725503 9.8474 BFGS: 84 13:23:58 -1793.150282 9.7702 BFGS: 85 13:23:59 -1795.569210 9.6941 BFGS: 86 13:24:00 -1797.983015 9.6189 BFGS: 87 13:24:00 -1800.392945 9.5462 BFGS: 88 13:24:01 -1802.799774 9.4729 BFGS: 89 13:24:01 -1805.204641 9.4008 BFGS: 90 13:24:02 -1807.607735 9.3312 BFGS: 91 13:24:03 -1810.013405 9.2616 BFGS: 92 13:24:03 -1812.420932 9.1923 BFGS: 93 13:24:04 -1814.832921 9.1228 BFGS: 94 13:24:04 -1817.252543 9.0533 BFGS: 95 13:24:04 -1819.685185 8.9836 BFGS: 96 13:24:05 -1822.146045 8.9130 BFGS: 97 13:24:05 -1824.629068 9.0019 BFGS: 98 13:24:05 -1827.140929 9.1613 BFGS: 99 13:24:06 -1829.691453 9.3331 BFGS: 100 13:24:06 -1832.301666 9.5048 BFGS: 101 13:24:07 -1834.972548 9.6845 BFGS: 102 13:24:08 -1837.720498 9.8733 BFGS: 103 13:24:08 -1840.568168 10.0731 BFGS: 104 13:24:09 -1843.563806 10.2882 BFGS: 105 13:24:09 -1846.729332 10.5204 BFGS: 106 13:24:10 -1850.120756 10.7818 BFGS: 107 13:24:10 -1853.814483 11.0603 BFGS: 108 13:24:10 -1857.919667 11.3773 BFGS: 109 13:24:10 -1862.571467 11.7265 BFGS: 110 13:24:10 -1867.925395 12.1280 BFGS: 111 13:24:11 -1874.104490 12.5537 BFGS: 112 13:24:11 -1881.228609 13.0113 BFGS: 113 13:24:12 -1889.358839 13.4925 BFGS: 114 13:24:12 -1898.616199 13.9864 BFGS: 115 13:24:13 -1909.186844 14.4895 BFGS: 116 13:24:13 -1921.580575 15.0706 BFGS: 117 13:24:14 -1936.697047 16.9408 BFGS: 118 13:24:15 -1957.643489 16.3867 BFGS: 119 13:24:16 -1968.952772 16.9127 BFGS: 120 13:24:17 -1972.007830 17.0284 BFGS: 121 13:24:18 -1974.537014 17.1190 BFGS: 122 13:24:18 -1976.979179 17.2089 BFGS: 123 13:24:19 -1979.397647 17.3083 BFGS: 124 13:24:19 -1981.805262 17.4038 BFGS: 125 13:24:20 -1984.209897 17.5008 BFGS: 126 13:24:20 -1986.612289 17.5984 BFGS: 127 13:24:21 -1989.013201 17.6985 BFGS: 128 13:24:21 -1991.411578 17.7973 BFGS: 129 13:24:21 -1993.809851 17.8929 BFGS: 130 13:24:22 -1996.205975 17.9879 BFGS: 131 13:24:22 -1998.598552 18.0813 BFGS: 132 13:24:23 -2000.986781 18.1732 BFGS: 133 13:24:23 -2003.370646 18.2663 BFGS: 134 13:24:24 -2005.751714 18.3551 BFGS: 135 13:24:24 -2008.127099 18.4419 BFGS: 136 13:24:24 -2010.499506 18.5269 BFGS: 137 13:24:25 -2012.871700 18.6104 BFGS: 138 13:24:26 -2015.242237 18.6920 BFGS: 139 13:24:26 -2017.610367 18.7718 BFGS: 140 13:24:26 -2019.975542 18.8495 BFGS: 141 13:24:27 -2022.337315 18.9252 BFGS: 142 13:24:27 -2024.695528 18.9999 BFGS: 143 13:24:28 -2027.050575 19.0713 BFGS: 144 13:24:28 -2029.399979 19.1403 BFGS: 145 13:24:29 -2031.744328 19.2069 BFGS: 146 13:24:29 -2034.083592 19.2712 BFGS: 147 13:24:29 -2036.417669 19.3331 BFGS: 148 13:24:30 -2038.746462 19.3925 BFGS: 149 13:24:31 -2041.069892 19.4495 BFGS: 150 13:24:31 -2043.387901 19.5040 BFGS: 151 13:24:32 -2045.700452 19.5561 BFGS: 152 13:24:32 -2048.007676 19.6059 BFGS: 153 13:24:32 -2050.308438 19.6528 BFGS: 154 13:24:33 -2052.604917 19.6974 BFGS: 155 13:24:33 -2054.896215 19.7395 BFGS: 156 13:24:34 -2057.182243 19.7791 BFGS: 157 13:24:34 -2059.463041 19.8163 BFGS: 158 13:24:35 -2061.739009 19.8672 BFGS: 159 13:24:36 -2063.984202 19.8975 BFGS: 160 13:24:37 -2066.220371 19.9233 BFGS: 161 13:24:37 -2068.449997 19.9489 BFGS: 162 13:24:38 -2070.674216 19.9727 BFGS: 163 13:24:38 -2072.892425 19.9942 BFGS: 164 13:24:38 -2075.106256 20.0248 BFGS: 165 13:24:39 -2077.314143 20.0417 BFGS: 166 13:24:39 -2079.523497 20.0556 BFGS: 167 13:24:40 -2081.731113 20.0705 BFGS: 168 13:24:40 -2083.940222 20.0803 BFGS: 169 13:24:40 -2086.143970 20.0871 BFGS: 170 13:24:41 -2088.344665 20.0911 BFGS: 171 13:24:42 -2090.541228 20.0923 BFGS: 172 13:24:42 -2092.732803 20.0904 BFGS: 173 13:24:43 -2094.918331 20.0855 BFGS: 174 13:24:43 -2097.096767 20.0864 BFGS: 175 13:24:44 -2099.262454 20.0746 BFGS: 176 13:24:44 -2101.418646 20.0594 BFGS: 177 13:24:45 -2103.559730 20.0401 BFGS: 178 13:24:45 -2105.682857 20.0166 BFGS: 179 13:24:46 -2107.783685 19.9829 BFGS: 180 13:24:46 -2109.857590 19.9499 BFGS: 181 13:24:47 -2111.896315 19.9121 BFGS: 182 13:24:47 -2113.894277 19.8671 BFGS: 183 13:24:48 -2115.840427 19.8151 BFGS: 184 13:24:48 -2117.724912 19.7554 BFGS: 185 13:24:49 -2119.537647 19.6873 BFGS: 186 13:24:49 -2121.270240 19.6105 BFGS: 187 13:24:50 -2122.919456 19.5247 BFGS: 188 13:24:50 -2124.488647 19.4303 BFGS: 189 13:24:50 -2125.989712 19.3285 BFGS: 190 13:24:51 -2127.436535 19.2206 BFGS: 191 13:24:51 -2128.840566 19.1076 BFGS: 192 13:24:52 -2130.209287 18.9984 BFGS: 193 13:24:52 -2131.544808 18.8777 BFGS: 194 13:24:53 -2132.855319 18.7559 BFGS: 195 13:24:53 -2134.141569 18.6298 BFGS: 196 13:24:54 -2135.405345 18.5016 BFGS: 197 13:24:55 -2136.650498 18.3715 BFGS: 198 13:24:55 -2137.877541 18.2397 BFGS: 199 13:24:56 -2139.089177 18.1065 BFGS: 200 13:24:56 -2140.286083 17.9719 BFGS: 201 13:24:57 -2141.470266 17.8361 BFGS: 202 13:24:58 -2142.642259 17.6992 BFGS: 203 13:24:58 -2143.803792 17.5647 BFGS: 204 13:24:59 -2144.954690 17.4258 BFGS: 205 13:24:59 -2146.093064 17.2860 BFGS: 206 13:24:59 -2147.226590 17.1455 BFGS: 207 13:25:00 -2148.347784 17.0042 BFGS: 208 13:25:00 -2149.465565 16.8624 BFGS: 209 13:25:01 -2150.570136 16.7199 BFGS: 210 13:25:01 -2151.673429 16.5771 BFGS: 211 13:25:01 -2152.761056 16.4336 BFGS: 212 13:25:02 -2153.851419 16.2946 BFGS: 213 13:25:02 -2154.919878 16.1550 BFGS: 214 13:25:03 -2155.997789 16.0109 BFGS: 215 13:25:03 -2157.043719 15.8659 BFGS: 216 13:25:04 -2158.113281 15.7310 BFGS: 217 13:25:04 -2159.137551 15.5858 BFGS: 218 13:25:05 -2160.193929 15.4417 BFGS: 219 13:25:05 -2161.206660 15.2970 BFGS: 220 13:25:06 -2162.243160 15.1534 BFGS: 221 13:25:06 -2163.250204 15.0098 BFGS: 222 13:25:07 -2164.267044 14.8671 BFGS: 223 13:25:07 -2165.266166 14.7249 BFGS: 224 13:25:08 -2166.269636 14.5941 BFGS: 225 13:25:08 -2167.259840 14.4536 BFGS: 226 13:25:08 -2168.251912 14.3142 BFGS: 227 13:25:09 -2169.236648 14.1757 BFGS: 228 13:25:09 -2170.222386 14.0382 BFGS: 229 13:25:10 -2171.203896 13.9018 BFGS: 230 13:25:10 -2172.187005 13.7663 BFGS: 231 13:25:10 -2173.168692 14.0034 BFGS: 232 13:25:10 -2174.153526 14.4003 BFGS: 233 13:25:11 -2175.139841 14.7909 BFGS: 234 13:25:11 -2176.131648 15.1863 BFGS: 235 13:25:12 -2177.128240 15.5762 BFGS: 236 13:25:12 -2178.133536 15.9697 BFGS: 237 13:25:12 -2179.147638 16.3582 BFGS: 238 13:25:13 -2180.174768 16.7498 BFGS: 239 13:25:13 -2181.215822 17.1363 BFGS: 240 13:25:14 -2182.275721 17.5256 BFGS: 241 13:25:14 -2183.356288 17.9048 BFGS: 242 13:25:15 -2184.462635 18.2939 BFGS: 243 13:25:15 -2185.597660 18.6722 BFGS: 244 13:25:15 -2186.769432 19.0572 BFGS: 245 13:25:16 -2187.979445 19.4298 BFGS: 246 13:25:16 -2189.240528 19.8085 BFGS: 247 13:25:16 -2190.554115 20.1690 BFGS: 248 13:25:17 -2191.933790 20.5355 BFGS: 249 13:25:17 -2193.377390 20.8715 BFGS: 250 13:25:17 -2194.899414 21.2115 BFGS: 251 13:25:17 -2196.485579 21.4958 BFGS: 252 13:25:17 -2198.146075 21.7784 BFGS: 253 13:25:17 -2199.834066 21.9481 BFGS: 254 13:25:18 -2201.546582 22.1077 BFGS: 255 13:25:18 -2203.169373 22.0314 BFGS: 256 13:25:18 -2204.693718 21.9419 BFGS: 257 13:25:18 -2205.928523 21.3256 BFGS: 258 13:25:19 -2206.823989 20.8917 BFGS: 259 13:25:19 -2207.451518 19.5769 BFGS: 260 13:25:19 -2207.993442 18.9384 BFGS: 261 13:25:19 -2208.507069 17.4997 BFGS: 262 13:25:20 -2209.039134 16.4772 BFGS: 263 13:25:20 -2209.581922 15.2665 BFGS: 264 13:25:21 -2210.130386 14.2120 BFGS: 265 13:25:21 -2210.673220 13.1883 BFGS: 266 13:25:21 -2211.208070 12.5470 BFGS: 267 13:25:21 -2211.735071 12.8466 BFGS: 268 13:25:22 -2212.257419 13.1422 BFGS: 269 13:25:22 -2212.778923 13.4319 BFGS: 270 13:25:22 -2213.303301 13.7145 BFGS: 271 13:25:23 -2213.833538 13.9897 BFGS: 272 13:25:24 -2214.371775 14.2571 BFGS: 273 13:25:24 -2214.919844 14.5137 BFGS: 274 13:25:25 -2215.476602 14.7637 BFGS: 275 13:25:25 -2216.040093 15.0073 BFGS: 276 13:25:25 -2216.612947 15.2420 BFGS: 277 13:25:26 -2217.191325 15.4695 BFGS: 278 13:25:27 -2217.772716 15.6872 BFGS: 279 13:25:27 -2218.353582 15.8930 BFGS: 280 13:25:27 -2218.923317 16.0807 BFGS: 281 13:25:28 -2219.481484 16.2518 BFGS: 282 13:25:29 -2220.040592 16.3730 BFGS: 283 13:25:29 -2220.410627 16.2922 BFGS: 284 13:25:30 -2221.138329 18.0260 BFGS: 285 13:25:30 -2221.715045 20.6366 BFGS: 286 13:25:31 -2222.669615 24.0729 BFGS: 287 13:25:31 -2223.985145 26.9994 BFGS: 288 13:25:32 -2224.827564 28.5796 BFGS: 289 13:25:32 -2225.564268 29.8331 BFGS: 290 13:25:33 -2226.259186 30.9715 BFGS: 291 13:25:34 -2226.927238 32.0222 BFGS: 292 13:25:34 -2227.573939 33.0181 BFGS: 293 13:25:35 -2228.201200 33.9655 BFGS: 294 13:25:35 -2228.810498 34.8775 BFGS: 295 13:25:36 -2229.402584 35.7554 BFGS: 296 13:25:36 -2229.978307 36.6038 BFGS: 297 13:25:36 -2230.537653 37.4356 BFGS: 298 13:25:37 -2231.082790 38.2349 BFGS: 299 13:25:37 -2231.613138 39.0432 BFGS: 300 13:25:37 -2232.129799 39.7802 BFGS: 301 13:25:38 -2232.633691 40.5071 BFGS: 302 13:25:38 -2233.125495 41.1961 BFGS: 303 13:25:38 -2233.607133 41.8686 BFGS: 304 13:25:38 -2234.077777 42.5159 BFGS: 305 13:25:40 -2234.539915 43.1269 BFGS: 306 13:25:40 -2234.993917 43.7235 BFGS: 307 13:25:40 -2235.441197 44.2841 BFGS: 308 13:25:41 -2235.882797 44.8236 BFGS: 309 13:25:41 -2236.318231 45.3945 BFGS: 310 13:25:42 -2236.749622 45.8689 BFGS: 311 13:25:42 -2237.177684 46.3482 BFGS: 312 13:25:43 -2237.602464 46.7737 BFGS: 313 13:25:43 -2238.025090 47.2041 BFGS: 314 13:25:43 -2238.445114 47.5752 BFGS: 315 13:25:44 -2238.863891 47.9642 BFGS: 316 13:25:45 -2239.280772 48.2787 BFGS: 317 13:25:45 -2239.696750 48.6422 BFGS: 318 13:25:46 -2240.111040 48.8952 BFGS: 319 13:25:46 -2240.525404 49.2250 BFGS: 320 13:25:47 -2240.937559 49.4154 BFGS: 321 13:25:47 -2241.350967 49.7291 BFGS: 322 13:25:48 -2241.761679 49.8505 BFGS: 323 13:25:49 -2242.174636 50.1502 BFGS: 324 13:25:49 -2242.584674 50.2153 BFGS: 325 13:25:50 -2242.997677 50.4802 BFGS: 326 13:25:50 -2243.408844 50.5177 BFGS: 327 13:25:50 -2243.822889 50.7353 BFGS: 328 13:25:51 -2244.236703 50.7662 BFGS: 329 13:25:51 -2244.654488 50.9171 BFGS: 330 13:25:52 -2245.073015 50.9647 BFGS: 331 13:25:52 -2245.496559 51.0516 BFGS: 332 13:25:52 -2245.924017 51.0821 BFGS: 333 13:25:53 -2246.357759 51.1339 BFGS: 334 13:25:53 -2246.797890 51.1429 BFGS: 335 13:25:54 -2247.246533 51.1626 BFGS: 336 13:25:54 -2247.704577 51.1490 BFGS: 337 13:25:55 -2248.174209 51.1385 BFGS: 338 13:25:55 -2248.656953 51.1007 BFGS: 339 13:25:56 -2249.155579 51.0634 BFGS: 340 13:25:56 -2249.671389 51.0138 BFGS: 341 13:25:57 -2250.206849 50.9449 BFGS: 342 13:25:57 -2250.765197 50.8507 BFGS: 343 13:25:58 -2251.348897 50.7437 BFGS: 344 13:25:58 -2251.962008 50.6237 BFGS: 345 13:25:59 -2252.604863 50.5190 BFGS: 346 13:25:59 -2253.284888 50.3364 BFGS: 347 13:25:59 -2254.003378 50.1762 BFGS: 348 13:26:00 -2254.765615 49.9647 BFGS: 349 13:26:00 -2255.574433 49.7524 BFGS: 350 13:26:00 -2256.434765 49.5001 BFGS: 351 13:26:01 -2257.350436 49.2337 BFGS: 352 13:26:01 -2258.326431 48.9310 BFGS: 353 13:26:02 -2259.367341 48.6053 BFGS: 354 13:26:03 -2260.478486 48.2433 BFGS: 355 13:26:03 -2261.667161 47.8515 BFGS: 356 13:26:04 -2262.927825 47.4670 BFGS: 357 13:26:04 -2264.279874 46.9749 BFGS: 358 13:26:05 -2265.722079 46.4889 BFGS: 359 13:26:05 -2267.267183 45.9310 BFGS: 360 13:26:06 -2268.920263 45.3477 BFGS: 361 13:26:06 -2270.691293 44.7069 BFGS: 362 13:26:07 -2272.588543 44.0267 BFGS: 363 13:26:07 -2274.622855 43.2947 BFGS: 364 13:26:07 -2276.793357 42.5579 BFGS: 365 13:26:08 -2279.122293 41.7319 BFGS: 366 13:26:08 -2281.613882 40.8966 BFGS: 367 13:26:08 -2284.266438 40.0471 BFGS: 368 13:26:09 -2287.091255 39.1944 BFGS: 369 13:26:09 -2290.068896 38.3944 BFGS: 370 13:26:10 -2293.190742 37.6541 BFGS: 371 13:26:10 -2296.417990 37.0355 BFGS: 372 13:26:11 -2299.706496 36.5488 BFGS: 373 13:26:11 -2303.023524 36.1675 BFGS: 374 13:26:12 -2306.353602 35.8521 BFGS: 375 13:26:12 -2309.649544 35.5719 BFGS: 376 13:26:12 -2312.988789 35.1297 BFGS: 377 13:26:13 -2316.431217 34.4679 BFGS: 378 13:26:13 -2320.096881 33.4091 BFGS: 379 13:26:13 -2324.178818 31.7243 BFGS: 380 13:26:14 -2329.224434 28.6339 BFGS: 381 13:26:14 -2334.886820 23.3604 BFGS: 382 13:26:15 -2340.740538 15.0777 BFGS: 383 13:26:15 -2342.768049 13.1544 BFGS: 384 13:26:15 -2344.516937 12.7222 BFGS: 385 13:26:16 -2346.170681 12.3157 BFGS: 386 13:26:16 -2347.770815 11.9255 BFGS: 387 13:26:16 -2349.332819 11.5501 BFGS: 388 13:26:17 -2350.863355 11.1805 BFGS: 389 13:26:17 -2352.365508 10.8205 BFGS: 390 13:26:18 -2353.840441 10.4670 BFGS: 391 13:26:18 -2355.288853 10.1165 BFGS: 392 13:26:19 -2356.709961 9.7710 BFGS: 393 13:26:19 -2358.103975 9.4350 BFGS: 394 13:26:19 -2359.468894 9.1005 BFGS: 395 13:26:20 -2360.806691 8.7682 BFGS: 396 13:26:20 -2362.115911 8.4399 BFGS: 397 13:26:21 -2363.396162 8.1155 BFGS: 398 13:26:21 -2364.647102 7.7949 BFGS: 399 13:26:21 -2365.868696 7.4805 BFGS: 400 13:26:22 -2367.060426 7.4094 BFGS: 401 13:26:22 -2368.221850 7.3410 BFGS: 402 13:26:23 -2369.353184 7.2757 BFGS: 403 13:26:23 -2370.454162 7.2124 BFGS: 404 13:26:23 -2371.525099 7.1511 BFGS: 405 13:26:24 -2372.566113 7.0941 BFGS: 406 13:26:24 -2373.575573 7.0330 BFGS: 407 13:26:25 -2374.554501 6.9749 BFGS: 408 13:26:25 -2375.502673 6.9176 BFGS: 409 13:26:25 -2376.420424 6.8613 BFGS: 410 13:26:26 -2377.306919 6.8056 BFGS: 411 13:26:26 -2378.162913 6.7509 BFGS: 412 13:26:27 -2378.986811 6.6917 BFGS: 413 13:26:27 -2379.781073 6.6417 BFGS: 414 13:26:27 -2380.544564 6.5896 BFGS: 415 13:26:28 -2381.276348 6.5353 BFGS: 416 13:26:28 -2381.977921 6.4867 BFGS: 417 13:26:28 -2382.648867 6.4363 BFGS: 418 13:26:29 -2383.288006 6.3845 BFGS: 419 13:26:29 -2383.896799 6.3348 BFGS: 420 13:26:30 -2384.474435 6.2840 BFGS: 421 13:26:30 -2385.020908 6.2331 BFGS: 422 13:26:30 -2385.536110 6.1820 BFGS: 423 13:26:31 -2386.019962 6.1308 BFGS: 424 13:26:31 -2386.472384 6.0795 BFGS: 425 13:26:31 -2386.893596 6.0281 BFGS: 426 13:26:32 -2387.283231 6.0083 BFGS: 427 13:26:32 -2387.641858 6.1205 BFGS: 428 13:26:33 -2387.968324 6.2307 BFGS: 429 13:26:33 -2388.263456 6.3415 BFGS: 430 13:26:33 -2388.526671 6.4413 BFGS: 431 13:26:34 -2388.757715 6.5412 BFGS: 432 13:26:34 -2388.956203 6.6368 BFGS: 433 13:26:34 -2389.122534 6.7246 BFGS: 434 13:26:35 -2389.256208 6.8104 BFGS: 435 13:26:35 -2389.357470 6.8862 BFGS: 436 13:26:36 -2389.426865 6.9507 BFGS: 437 13:26:36 -2389.465794 6.9843 BFGS: 438 13:26:36 -2389.490790 6.9709 BFGS: 439 13:26:37 -2389.561594 6.8664 BFGS: 440 13:26:37 -2389.642645 6.6982 BFGS: 441 13:26:38 -2389.702217 6.9992 BFGS: 442 13:26:38 -2389.738917 7.1294 BFGS: 443 13:26:38 -2389.756699 7.1394 BFGS: 444 13:26:39 -2389.766168 7.1055 BFGS: 445 13:26:39 -2389.804345 6.9807 BFGS: 446 13:26:39 -2389.886305 6.7599 BFGS: 447 13:26:40 -2390.048654 6.4428 BFGS: 448 13:26:40 -2390.330551 6.1134 BFGS: 449 13:26:41 -2390.790839 6.0732 BFGS: 450 13:26:41 -2391.502617 6.0280 BFGS: 451 13:26:42 -2392.622681 5.9682 BFGS: 452 13:26:42 -2393.880684 5.8649 BFGS: 453 13:26:42 -2394.885163 5.6741 BFGS: 454 13:26:43 -2395.289972 5.5585 BFGS: 455 13:26:43 -2395.615091 5.4633 BFGS: 456 13:26:44 -2395.764468 5.3503 BFGS: 457 13:26:44 -2395.802621 5.3128 BFGS: 458 13:26:44 -2395.842209 5.2137 BFGS: 459 13:26:45 -2395.853316 5.1753 BFGS: 460 13:26:45 -2395.864367 5.1025 BFGS: 461 13:26:46 -2395.866625 5.0868 BFGS: 462 13:26:46 -2395.872804 5.0554 BFGS: 463 13:26:46 -2395.880630 5.0310 BFGS: 464 13:26:47 -2395.903962 4.9775 BFGS: 465 13:26:47 -2395.958741 4.8771 BFGS: 466 13:26:47 -2396.101540 4.6529 BFGS: 467 13:26:48 -2396.278875 4.4332 BFGS: 468 13:26:48 -2396.480015 4.2312 BFGS: 469 13:26:49 -2396.697999 4.0337 BFGS: 470 13:26:49 -2396.928916 3.8414 BFGS: 471 13:26:49 -2397.167745 3.6532 BFGS: 472 13:26:49 -2397.410665 3.4679 BFGS: 473 13:26:50 -2397.654437 3.2848 BFGS: 474 13:26:50 -2397.896376 3.1107 BFGS: 475 13:26:50 -2398.132893 2.9278 BFGS: 476 13:26:51 -2398.363696 2.7490 BFGS: 477 13:26:51 -2398.586420 2.5710 BFGS: 478 13:26:51 -2398.799394 2.3937 BFGS: 479 13:26:52 -2399.001385 2.2231 BFGS: 480 13:26:52 -2399.190570 2.0462 BFGS: 481 13:26:53 -2399.367625 1.8700 BFGS: 482 13:26:53 -2399.531301 1.6941 BFGS: 483 13:26:53 -2399.680904 1.5186 BFGS: 484 13:26:54 -2399.816001 1.3427 BFGS: 485 13:26:54 -2399.936556 1.1685 BFGS: 486 13:26:55 -2400.041645 0.9958 BFGS: 487 13:26:55 -2400.130524 0.8218 BFGS: 488 13:26:56 -2400.203294 0.6513 BFGS: 489 13:26:57 -2400.259792 0.4863 BFGS: 490 13:26:57 -2400.299735 0.3192 BFGS: 491 13:26:58 -2400.322769 0.1496 BFGS: 492 13:26:58 -2400.328692 0.0094 BFGS: 493 13:26:58 -2400.328702 0.0074 BFGS: 494 13:26:59 -2400.328711 0.0025 BFGS: 495 13:26:59 -2400.328711 0.0011 BFGS: 496 13:26:59 -2400.328712 0.0001 BFGS: 497 13:27:00 -2400.328712 0.0000 BFGS: 498 13:27:00 -2400.328712 0.0000 BFGS: 499 13:27:01 -2400.328712 0.0000 BFGS: 500 13:27:01 -2400.328712 0.0000 BFGS: 501 13:27:02 -2400.328712 0.0000 BFGS: 502 13:27:02 -2400.328712 0.0000 Minimization converged after 502 steps. Maximum force component: 2.4291619360728863e-09 eV/Angstrom Maximum stress component: 1.019132484880614e-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 3.17816163e-33] [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([[5.9482658626520335, 8.868946553043678e-18, -1.7989002467160682e-16], [-2.9741329313260163, 5.1513493455203685, -2.064494610572305e-15], [-1.5105569104986116e-15, -1.4096017301067345e-14, 31.927291608503875]]) forces = [[-1.14946174e-25 -1.07245508e-24 2.42916194e-09] [ 1.14929490e-25 1.07248398e-24 -2.42916194e-09] [-1.14946174e-25 -1.07246592e-24 2.42916194e-09] [ 1.14929490e-25 1.07248398e-24 -2.42916194e-09] [-1.14948781e-25 -1.07245056e-24 2.42916194e-09] [ 1.14921148e-25 1.07248036e-24 -2.42916194e-09] [ 1.14946174e-25 1.07246953e-24 -2.42916194e-09] [-1.14954516e-25 -1.07246953e-24 2.42916194e-09] [ 1.14950345e-25 1.07246953e-24 -2.42916194e-09] [-1.14949824e-25 -1.07247314e-24 2.42916194e-09] [ 1.14946174e-25 1.07246953e-24 -2.42916194e-09] [-1.14956602e-25 -1.07246592e-24 2.42916194e-09] [ 3.20946941e-26 2.99750650e-25 -6.79062137e-10] [-3.21113781e-26 -2.99880688e-25 6.79062137e-10] [ 3.19904196e-26 2.99786772e-25 -6.79062137e-10] [-3.20946941e-26 -2.99866239e-25 6.79062137e-10] [ 3.20237875e-26 2.99728977e-25 -6.79062137e-10] [-3.20613263e-26 -2.99924034e-25 6.79062137e-10] [-3.22782173e-26 -2.99721752e-25 6.79062137e-10] [ 3.21614299e-26 2.99866239e-25 -6.79062137e-10] [-3.21113781e-26 -2.99750650e-25 6.79062137e-10] [ 3.21781138e-26 2.99779547e-25 -6.79062137e-10] [-3.22114816e-26 -2.99779547e-25 6.79062137e-10] [ 3.21947977e-26 2.99866239e-25 -6.79062137e-10] [-1.01576557e-09 -1.42782827e-27 3.06674494e-26] [ 5.07882787e-10 -8.79678791e-10 3.52492307e-25] [ 5.07882787e-10 8.79678791e-10 -3.83179345e-25] [-1.01576557e-09 -1.45672568e-27 3.07891827e-26] [ 5.07882787e-10 -8.79678791e-10 3.52560869e-25] [ 5.07882787e-10 8.79678791e-10 -3.83294082e-25] [-1.01576557e-09 -1.45672568e-27 3.06758448e-26] [ 5.07882787e-10 -8.79678791e-10 3.52507698e-25] [ 5.07882787e-10 8.79678791e-10 -3.83180744e-25] [ 1.01576557e-09 1.63011013e-27 -3.10102615e-26] [-5.07882787e-10 8.79678791e-10 -3.52725978e-25] [-5.07882787e-10 -8.79678791e-10 3.83378036e-25] [ 1.01576557e-09 1.51452050e-27 -3.07639965e-26] [-5.07882787e-10 8.79678791e-10 -3.52367775e-25] [-5.07882787e-10 -8.79678791e-10 3.83400424e-25] [ 1.01576557e-09 1.63011013e-27 -3.10102615e-26] [-5.07882787e-10 8.79678791e-10 -3.52731575e-25] [-5.07882787e-10 -8.79678791e-10 3.83380835e-25] [-7.99577600e-11 3.42381816e-10 1.65539497e-10] [-2.56532470e-10 -2.40436359e-10 1.65539497e-10] [ 3.36490230e-10 -1.01945456e-10 1.65539497e-10] [ 3.36490230e-10 1.01945456e-10 -1.65539497e-10] [-7.99577600e-11 -3.42381816e-10 -1.65539497e-10] [-2.56532470e-10 2.40436359e-10 -1.65539497e-10] [-7.99577600e-11 3.42381816e-10 1.65539497e-10] [-2.56532470e-10 -2.40436359e-10 1.65539497e-10] [ 3.36490230e-10 -1.01945456e-10 1.65539497e-10] [ 3.36490230e-10 1.01945456e-10 -1.65539497e-10] [-7.99577600e-11 -3.42381816e-10 -1.65539497e-10] [-2.56532470e-10 2.40436359e-10 -1.65539497e-10] [-7.99577600e-11 3.42381816e-10 1.65539497e-10] [-2.56532470e-10 -2.40436359e-10 1.65539497e-10] [ 3.36490230e-10 -1.01945456e-10 1.65539497e-10] [ 3.36490230e-10 1.01945456e-10 -1.65539497e-10] [-7.99577600e-11 -3.42381816e-10 -1.65539497e-10] [-2.56532470e-10 2.40436359e-10 -1.65539497e-10] [ 7.99577600e-11 -3.42381816e-10 -1.65539497e-10] [ 2.56532470e-10 2.40436359e-10 -1.65539497e-10] [-3.36490230e-10 1.01945456e-10 -1.65539497e-10] [-3.36490230e-10 -1.01945456e-10 1.65539497e-10] [ 7.99577600e-11 3.42381816e-10 1.65539497e-10] [ 2.56532470e-10 -2.40436359e-10 1.65539497e-10] [ 7.99577600e-11 -3.42381816e-10 -1.65539497e-10] [ 2.56532470e-10 2.40436359e-10 -1.65539497e-10] [-3.36490230e-10 1.01945456e-10 -1.65539497e-10] [-3.36490230e-10 -1.01945456e-10 1.65539497e-10] [ 7.99577600e-11 3.42381816e-10 1.65539497e-10] [ 2.56532470e-10 -2.40436359e-10 1.65539497e-10] [ 7.99577600e-11 -3.42381816e-10 -1.65539497e-10] [ 2.56532470e-10 2.40436359e-10 -1.65539497e-10] [-3.36490230e-10 1.01945456e-10 -1.65539497e-10] [-3.36490230e-10 -1.01945456e-10 1.65539497e-10] [ 7.99577600e-11 3.42381816e-10 1.65539497e-10] [ 2.56532470e-10 -2.40436359e-10 1.65539497e-10] [ 6.25647252e-30 3.61217610e-30 -1.79101811e-28] [-7.29921794e-30 5.41826414e-30 4.47754527e-28] [ 3.12823626e-30 3.61217610e-30 -5.48499296e-28] [-2.86754991e-30 6.77283018e-30 -8.95509055e-29] [ 6.25647252e-30 3.61217610e-30 -1.79101811e-28] [-6.25647252e-30 3.61217610e-30 4.47754527e-28] [-2.32802559e-09 -3.47111831e-27 7.07017925e-26] [ 1.16401279e-09 -2.01612930e-09 8.08936360e-25] [ 1.16401279e-09 2.01612930e-09 -8.77563790e-25] [-2.32802559e-09 -3.47111831e-27 7.02596349e-26] [ 1.16401279e-09 -2.01612930e-09 8.08785943e-25] [ 1.16401279e-09 2.01612930e-09 -8.78320076e-25] [-2.32802559e-09 -3.44222090e-27 7.06717090e-26] [ 1.16401279e-09 -2.01612930e-09 8.08939858e-25] [ 1.16401279e-09 2.01612930e-09 -8.77565189e-25] [ 2.32802559e-09 3.47111831e-27 -7.06738078e-26] [-1.16401279e-09 2.01612930e-09 -8.08805532e-25] [-1.16401279e-09 -2.01612930e-09 8.78315178e-25] [ 2.32802559e-09 3.52891312e-27 -7.04051551e-26] [-1.16401279e-09 2.01612930e-09 -8.07462269e-25] [-1.16401279e-09 -2.01612930e-09 8.78583831e-25] [ 2.32802559e-09 3.44222090e-27 -7.06514201e-26] [-1.16401279e-09 2.01612930e-09 -8.08850308e-25] [-1.16401279e-09 -2.01612930e-09 8.78303984e-25]] stress = [ 1.01913248e-10 1.01913248e-10 8.33551172e-11 1.12256072e-25 -4.87750180e-26 -2.68276394e-25] energy per atom = -23.53263442697378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0