{"id":94,"date":"2012-06-20T14:58:39","date_gmt":"2012-06-20T20:58:39","guid":{"rendered":""},"modified":"2013-10-26T06:17:16","modified_gmt":"2013-10-25T21:17:16","slug":"%e7%99%bd%e9%87%91%e8%a1%a8%e9%9d%a2%e3%81%ae%e6%a7%8b%e9%80%a0%e6%9c%80%e9%81%a9%e5%8c%96%e3%80%80strevl_pt","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=94","title":{"rendered":"\u767d\u91d1\u8868\u9762\u306e\u69cb\u9020\u6700\u9069\u5316\u3000strevl_Pt"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

\u767d\u91d1\u8868\u9762\u306e\u8868\u9762\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u3044\u304f\u3064\u304b\u306e\u8868\u9762\u69cb\u9020\u3067\u8a08\u7b97\u3059\u308b\u3002\u5bfe\u8c61\u3068\u3059\u308b\u8868\u9762\u306f\u3001(111)\u9762, (110)\u9762, (110) missing row (MR)\u9762\u3068\u3059\u308b\u3002(110)MR\u9762\u3068\u306f\u3001\u8868\u9762\u306e“\u5217”\u3092\u306a\u3057\u3066\u3044\u308b\u539f\u5b50\u304c1 \u5217\u304a\u304d\u306b\u6b20\u3051\u3066\u3044\u308b\u8868\u9762\u306e\u30e2\u30c7\u30eb\u3067\u3042\u308b\u3002\u305d\u308c\u305e\u308c\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u539f\u5b50\u914d\u7f6e\u3067\u3042\u308b\u3002<\/p>\n

 <\/p>\n\n\n\n\n
\n\t\t\t\t(111)\u9762<\/td>\n\n\t\t\t\t(110)\u9762\u3000<\/td>\n\n\t\t\t\t(110)MR\u9762<\/td>\n<\/tr>\n
\n\t\t\t\t\"\"<\/td>\n\n\t\t\t\t\"\"<\/td>\n\n\t\t\t\t\"\"<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

0K\u306b\u304a\u3051\u308b\u8868\u9762\u306e\u751f\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u3001\u6b21\u306e\u3088\u3046\u306b\u8a55\u4fa1\u3055\u308c\u308b\u3002
\n\t\"\"
\n\t 
\n\t\u3053\u3053\u3067  \"\"\u304c\u8868\u9762\u751f\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\uff0c \"\"\u304c\u8868\u9762\u306e\u5168\u30a8\u30cd\u30eb\u30ae\u30fc\uff0c \"\"\u304c\u5bfe\u5fdc\u3059\u308b\u7d50\u6676\u306e\u5168\u30a8\u30cd\u30eb\u30ae\u30fc\uff0cA \u304c\u8868\u9762\u7a4d\u3067\u3042\u308b\u3002
\n\t <\/p>\n

\u5b9f\u884c\u74b0\u5883<\/h3>\n

CPU: Intel Xeon X5660 2.80GHz<\/p>\n

GPU:<\/p>\n

Memory:<\/p>\n

HDD:<\/p>\n

\u8a73\u7d30\u8aac\u660e<\/h3>\n\n\n\n\n\t<\/colgroup>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n\t\t\t\t\u9805\u76ee<\/th>\n\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n
\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n\n\t\t\t\t\u69cb\u9020\u6700\u9069\u5316<\/td>\n<\/tr>\n
\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n\n\t\t\t\t\u8907\u6570\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n
\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n\n\t\t\t\t(111)\u9762<\/strong><\/th>\n\n\t\t\t\tk\u70b912\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t(110)\u9762<\/strong><\/th>\n\n\t\t\t\tk\u70b9 12\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t(110)MR\u9762<\/strong><\/th>\n\n\t\t\t\t\u30d0\u30f3\u30c93\u4e26\u5217 k\u70b9 4\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n\n\t\t\t\t(111)\u9762<\/strong><\/th>\n\n\t\t\t\t98000\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\t(110)\u9762<\/strong><\/th>\n\n\t\t\t\t2100\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\t(110)MR\u9762<\/strong><\/th>\n\n\t\t\t\t10511\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n\n\t\t\t\t\u91d1\u5c5e<\/td>\n<\/tr>\n
\n\t\t\t\t\u5468\u671f\u6027<\/th>\n\n\t\t\t\t2\u6b21\u5143<\/td>\n<\/tr>\n
\n\t\t\t\t\u7d44\u6210<\/th>\n\n\t\t\t\t(111)\u9762<\/th>\n\n\t\t\t\tTi 36\u500b 9\u5c64\u30e2\u30c7\u30eb<\/td>\n<\/tr>\n
\n\t\t\t\t(110)\u9762<\/th>\n\n\t\t\t\tTi 15\u500b 15\u5c64\u30e2\u30c7\u30eb<\/td>\n<\/tr>\n
\n\t\t\t\t(110)MR\u9762<\/th>\n\n\t\t\t\t28\u500b 15\u5c64\u30e2\u30c7\u30eb<\/td>\n<\/tr>\n
\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\t(111)\u9762<\/th>\n\n\t\t\t\ta = 5.657 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 30 Å<\/td>\n<\/tr>\n
\n\t\t\t\t <\/td>\n<\/tr>\n
\n\t\t\t\t(110)\u9762<\/th>\n\n\t\t\t\ta = 4 Å<\/td>\n<\/tr>\n
\n\t\t\t\tb = 2.828427125 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 30 Å<\/td>\n<\/tr>\n
\n\t\t\t\t(110)MR\u9762<\/th>\n\n\t\t\t\ta = 8 Å<\/td>\n<\/tr>\n
\n\t\t\t\tb = 2.828427125 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 30 Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n\n\t\t\t\t(111)\u9762<\/th>\n\n\t\t\t\t\u516d\u65b9<\/td>\n<\/tr>\n
\n\t\t\t\t(110)\u9762<\/th>\n\n\t\t\t\t\u76f4\u65b9<\/td>\n<\/tr>\n
\n\t\t\t\t(110)MR\u9762<\/th>\n\n\t\t\t\t\u76f4\u65b9<\/td>\n<\/tr>\n
\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n\n\t\t\t\tPt_ggapbe_us_01.pp<\/td>\n<\/tr>\n
\n\t\t\t\t\u78c1\u6027<\/th>\n\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n
\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n
\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n\n\t\t\t\t(111)\u9762<\/th>\n\n\t\t\t\t6×6×1<\/td>\n<\/tr>\n
\n\t\t\t\t(110)\u9762<\/th>\n\n\t\t\t\t6×8×1<\/td>\n<\/tr>\n
\n\t\t\t\t(110)MR\u9762<\/th>\n\n\t\t\t\t3×8×1<\/td>\n<\/tr>\n
\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tdavidson → rmm3<\/td>\n<\/tr>\n
\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n\n\t\t\t\tpulay, amix=0.4<\/td>\n<\/tr>\n
\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n\n\t\t\t\t1e-9 1\u56de<\/td>\n<\/tr>\n
\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n\n\t\t\t\t\u69cb\u9020\u6700\u9069\u5316\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n
\n\t\t\t\t\u529b\u306e\u6700\u5927\u5024\uff1a2e-4 hartree\/bohr<\/td>\n<\/tr>\n
\n\t\t\t\t\u624b\u6cd5\uff1abfgs\u6cd5<\/td>\n<\/tr>\n
\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n\n\t\t\t\tstrevl\/Pt_surface \u4ee5\u4e0b\u306e\u30b5\u30d6\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

 <\/p>\n