{"id":133,"date":"2012-06-22T17:47:12","date_gmt":"2012-06-22T08:47:12","guid":{"rendered":""},"modified":"2013-10-26T06:10:36","modified_gmt":"2013-10-25T21:10:36","slug":"%e9%85%b8%e5%8c%96%e9%89%84%e3%81%aedft-u%e8%a7%a3%e6%9e%90-dftu_feo","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=133","title":{"rendered":"\u9178\u5316\u9244\u306eDFT+U\u89e3\u6790 DFTU_FeO"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u9178\u5316\u9244\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u3001DFT+U\u6cd5\u3092\u5229\u7528\u3057\u3066\u8a08\u7b97\u3059\u308b\u3002U\u3092\u5165\u308c\u306a\u3044\u5834\u5408\u306e\u7d50\u679c\u3082\u5408\u308f\u305b\u3066\u89e3\u6790\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u3001\u72b6\u614b\u5bc6\u5ea6\u304c\u6539\u5584\u3059\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3059\u308b\u3002<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU: Intel 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=\"2\" cellpadding=\"0\" cellspacing=\"0\" width=\"434\">\n<colgroup>\n<col \/>\n<col \/>\n\t<\/colgroup>\n<thead>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u9805\u76ee<\/th>\n<th scope=\"col\" style=\"width: 251px;\">\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tDFT+U\u6a5f\u80fd<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u8a08\u7b97\u6a5f\u80fd<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tk\u70b96\u4e26\u5217<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t896.95200 \u79d2<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u7d76\u7e01\u4f53<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u5468\u671f\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u7d44\u6210<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tFe up 1\u500b Fe down 1\u500b O 2\u500b<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\ta =3.03773073198 &Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\tc = 14.8817805386 &Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u4e09\u65b9<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tFe_ggapbe_us_02.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\tO_ggapbe_us_02.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u78c1\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u3042\u308a \uff08\u53cd\u5f37\u78c1\u6027\u7684\u78c1\u6c17\u79e9\u5e8f\uff09<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t8&times;8&times;8<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tDavidson<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tbroyden2 amix=0.1<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1e-9 1\u56de<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"73\" rowspan=\"4\" scope=\"row\" style=\"height: 73px; width: 184px;\">\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tDFT+U\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000\u9244\u306ed\u8ecc\u9053\u306b5 eV\u306eU<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000\u56db\u9762\u4f53\u6cd5\u3092\u4f7f\u7528<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tdftu\/FeO \u4ee5\u4e0b\u306e\u30b5\u30d6\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t<strong>\u8a08\u7b97\u7d50\u679c<\/strong><\/li>\n<\/ul>\n<p>DFT+U\u6cd5\u3092\u5229\u7528\u3057\u3066\u5f97\u3089\u308c\u308b\u72b6\u614b\u5bc6\u5ea6\u56f3\u306f\u4e0b\u56f3\u306e\u901a\u308a\u3067\u3042\u308b\u3002\u6bd4\u8f03\u306e\u305f\u3081\u3001U=0 eV\u306e\u5834\u5408\u306e\u72b6\u614b\u5bc6\u5ea6\u3082\u3042\u308f\u305b\u3066\u8868\u793a\u3059\u308b\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i133_1.png\" \/><\/p>\n<p>\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u539f\u70b9\u306f\u4fa1\u96fb\u5b50\u5e2f\u306e\u4e0a\u7aef\u3082\u3057\u304f\u306f\u30d5\u30a7\u30eb\u30df\u30ec\u30d9\u30eb\u3067\u3042\u308b\u3002\u4e00\u898b\u3057\u3066\u660e\u3089\u304b\u306a\u3088\u3046\u306b\u3001U=5 eV\u306e\u30b1\u30fc\u30b9\u3067\u306f\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u304c\u767a\u751f\u3057\u3001\u7d76\u7e01\u4f53\u7684\u3067\u3042\u308b\u306e\u306b\u5bfe\u3057U=0 eV\u306e\u30b1\u30fc\u30b9\u3067\u306f\u30ae\u30e3\u30c3\u30d7\u306f\u306a\u304f\u3001\u91d1\u5c5e\u7684\u3067\u3042\u308b\u3002\u767a\u751f\u3057\u305f\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u306e\u5927\u304d\u3055\u306f\u30011.2 eV\u7a0b\u5ea6\u3067\u3042\u308b\u3002\u9178\u5316\u9244\u306f\u5b9f\u9a13\u7684\u306b\u306f\u7d76\u7e01\u4f53\u3067\u3042\u308b\u306e\u3067\u3001U\u3092\u5c0e\u5165\u3057\u305f\u30b1\u30fc\u30b9\u306e\u65b9\u304c\u3088\u308a\u73fe\u5b9f\u306e\u7cfb\u3092\u3046\u307e\u304f\u8a18\u8ff0\u3067\u304d\u3066\u3044\u308b\u3068\u3044\u3048\u308b\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u9178\u5316\u9244\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u3001DFT+U\u6cd5\u3092\u5229\u7528\u3057\u3066\u8a08\u7b97\u3059\u308b\u3002U\u3092\u5165\u308c\u306a\u3044\u5834\u5408\u306e\u7d50\u679c\u3082\u5408\u308f\u305b\u3066\u89e3\u6790\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u3001\u72b6\u614b\u5bc6\u5ea6\u304c\u6539\u5584\u3059\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3059\u308b\u3002 \u5b9f\u884c\u74b0\u5883 CPU: Intel Xeon X5660 2.80GHz G [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=133\">\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":[119],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/133"}],"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=133"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/133\/revisions"}],"predecessor-version":[{"id":226,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/133\/revisions\/226"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=133"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=133"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=133"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}