{"id":93,"date":"2012-06-20T14:08:16","date_gmt":"2012-06-20T20:08:16","guid":{"rendered":""},"modified":"2013-10-26T06:17:16","modified_gmt":"2013-10-25T21:17:16","slug":"sio2%e7%b5%90%e6%99%b6%e3%81%ae%e6%a7%8b%e9%80%a0%e6%9c%80%e9%81%a9%e5%8c%96-strevl_sio2","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=93","title":{"rendered":"SiO2\u7d50\u6676\u306e\u69cb\u9020\u6700\u9069\u5316 strevl_SiO2"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

SiO2<\/sub>\u7d50\u6676\u3092\u3001AtomWorks\u304b\u3089\u53d6\u5f97\u3057\u305fCIF\u30c7\u30fc\u30bf\u3092\u3082\u3068\u306b\u69cb\u9020\u6700\u9069\u5316\u8a08\u7b97\u3092\u884c\u3063\u305f\u4f8b\u3092\u5831\u544a\u3059\u308b\u3002\u6700\u9069\u5316\u306e\u624b\u6cd5\u306f\u3001PHASE\u306b\u642d\u8f09\u3055\u308c\u3066\u3044\u308b\u5168\u624b\u6cd5\u3092\u63a1\u7528\u3057\u305f\u3002<\/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\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\u30d0\u30f3\u30c93\u4e26\u5217 k\u70b92\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n\n\t\t\t\tBFGS: 206\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\tCG: 287\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\tGDIIS:153\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\tquench:1670\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n\n\t\t\t\t\u7d76\u7e01\u4f53<\/td>\n<\/tr>\n
\n\t\t\t\t\u5468\u671f\u6027<\/th>\n\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n
\n\t\t\t\t\u7d44\u6210<\/th>\n\n\t\t\t\tSi 3\u500b O 6\u500b<\/td>\n<\/tr>\n
\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\ta= 4.912 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc=5.404 Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n\n\t\t\t\t\u516d\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\tSi_ggapbe_nc_01.pp<\/td>\n<\/tr>\n
\n\t\t\t\tO_ggapbe_us_02.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\t4×4×6<\/td>\n<\/tr>\n
\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tmdkosugi → 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-10 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\uff1a1e-4 hartree\/bohr<\/td>\n<\/tr>\n
\n\t\t\t\t\u624b\u6cd5\uff1aquench, cg, bfgs, gdiis\u306e\u5404\u624b\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\/SiO2\u4ee5\u4e0b\u306e\u30b5\u30d6\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

 <\/p>\n