{"id":72,"date":"2012-06-01T11:40:55","date_gmt":"2012-06-01T17:40:55","guid":{"rendered":""},"modified":"2013-10-26T06:17:17","modified_gmt":"2013-10-25T21:17:17","slug":"%e3%83%ab%e3%83%81%e3%83%ab%e5%9e%8btio2%e7%b5%90%e6%99%b6%e6%a7%8b%e9%80%a0%e6%9c%80%e9%81%a9%e5%8c%96%e3%80%80strevl_tio2","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=72","title":{"rendered":"\u30eb\u30c1\u30eb\u578bTiO2\u7d50\u6676\u69cb\u9020\u6700\u9069\u5316\u3000strevl_TiO2"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u30eb\u30c1\u30eb\u578bTiO<sub>2<\/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<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i72_1.png\" style=\"width: 229px; height: 208px;\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>\u5229\u7528\u6a5f\u80fd\uff1a\u3000\u69cb\u9020\u6700\u9069\u5316<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU:\u3000Intel Xeon X5660 2.80GHz<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<table border=\"1\" cellpadding=\"1\" cellspacing=\"1\" style=\"width: 403px;\">\n<caption>\n\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/caption>\n<tbody>\n<tr>\n<td>\n\t\t\t\tBFGS<\/td>\n<td class=\"rteright\" style=\"width: 161px;\">\n\t\t\t\t16.5\u79d2<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\tCG<\/td>\n<td class=\"rteright\" style=\"width: 161px;\">\n\t\t\t\t20.9\u79d2<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\tGDIIS<\/td>\n<td class=\"rteright\" style=\"width: 161px;\">\n\t\t\t\t15.9\u79d2<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\tquench<\/td>\n<td class=\"rteright\" style=\"width: 161px;\">\n\t\t\t\t32.3\u79d2<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<table border=\"1\" cellpadding=\"1\" cellspacing=\"1\" style=\"width: 500px;\">\n<thead>\n<tr>\n<th scope=\"col\">\n\t\t\t\t\u9805\u76ee<\/th>\n<th scope=\"col\">\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr>\n<td>\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/td>\n<td>\n\t\t\t\t\u8907\u6570\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u4e26\u5217\u6570<\/td>\n<td>\n\t\t\t\t\u30d0\u30f3\u30c92\u4e26\u5217 <strong>k<\/strong>\u70b93\u4e26\u5217<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/td>\n<td>\n\t\t\t\t\u7d76\u7e01\u4f53<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u5468\u671f\u6027<\/td>\n<td>\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u7d44\u6210<\/td>\n<td>\n\t\t\t\tTi 2\u500b O 4\u500b<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/td>\n<td>\n\t\t\t\t<em>a<\/em>= 4.5924 &Aring;<br \/>\n\t\t\t\t<em>c<\/em>=2.9575 &Aring;<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/td>\n<td>\n\t\t\t\t\u6b63\u65b9<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/td>\n<td>\n\t\t\t\tTi_ggapbe_us_02.pp<br \/>\n\t\t\t\tO_ggapbe_us_02.pp<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u78c1\u6027<\/td>\n<td>\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/td>\n<td>\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>k<\/strong>\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/td>\n<td>\n\t\t\t\t4&times;4&times;6<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/td>\n<td>\n\t\t\t\tmdkosugi &rarr; rmm3<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/td>\n<td>\n\t\t\t\tpulay, amix=0.4<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/td>\n<td>\n\t\t\t\t1e-10 1\u56de<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/td>\n<td>\n\t\t\t\t\u69cb\u9020\u6700\u9069\u5316\u306e\u8a2d\u5b9a<br \/>\n\t\t\t\t\u3000\u529b\u306e\u6700\u5927\u5024\uff1a1e-4 hartree\/bohr<br \/>\n\t\t\t\t\u3000\u624b\u6cd5\uff1aquench, cg, bfgs, gdiis\u306e\u5404\u624b\u6cd5<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u8a08\u7b97\u7d50\u679c<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<ul class=\"rteindent1\">\n<li>\n\t\t\u5168\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5c65\u6b74<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i72_2.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<ul class=\"rteindent1\">\n<li>\n\t\t\u539f\u5b50\u306b\u50cd\u304f\u529b\u306e\u6700\u5927\u5024\u306e\u5c65\u6b74<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i72_3.png\" \/><\/p>\n<p>\u3044\u305a\u308c\u306e\u30b1\u30fc\u30b9\u3082\u554f\u984c\u306a\u304f\u53ce\u675f\u3057\u3066\u3044\u308b\u3002\u307e\u305f\u3001\u3059\u3079\u3066\u306e\u30b1\u30fc\u30b9\u3067\u540c\u3058\u5168\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u69cb\u9020\u3078\u53ce\u675f\u3057\u3066\u3044\u308b\u3002quench\u6cd5\u306f\u53ce\u675f\u304c\u9045\u3044\u3053\u3068\u3082\u308f\u304b\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u3000\uff1a\u3000strevl\/TiO2\u4ee5\u4e0b\u306e\u30b5\u30d6\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u30eb\u30c1\u30eb\u578bTiO2\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 &nbsp; \u5229\u7528\u6a5f\u80fd\uff1a\u3000\u69cb\u9020\u6700\u9069\u5316 \u5b9f\u884c\u74b0\u5883 CPU:\u3000Intel Xeon X5660 2.80G [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=72\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":50,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[106],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/72"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/50"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=72"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/72\/revisions"}],"predecessor-version":[{"id":275,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/72\/revisions\/275"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=72"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=72"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=72"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}