{"id":64,"date":"2012-05-30T19:52:40","date_gmt":"2012-05-31T01:52:40","guid":{"rendered":""},"modified":"2013-10-26T06:17:35","modified_gmt":"2013-10-25T21:17:35","slug":"%e7%a9%ba%e5%ad%94%e6%ac%a0%e9%99%a5si%e3%81%ae%e5%b1%80%e6%89%80%e7%8a%b6%e6%85%8b%e5%af%86%e5%ba%a6%e3%81%a8%e9%9b%bb%e8%8d%b7%e5%af%86%e5%ba%a6%e3%80%80aldos_si_v","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=64","title":{"rendered":"\u7a7a\u5b54\u6b20\u9665Si\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u3068\u96fb\u8377\u5bc6\u5ea6\u3000ALDOS_Si_V"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>Si\u306b\u7a7a\u5b54\u3092\u5c0e\u5165\u3057\u3001\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u306e\u8a08\u7b97\u3092\u884c\u3046\u3002\u305f\u3060\u3057\u69cb\u9020\u6700\u9069\u5316\u306f\u884c\u308f\u306a\u3044\u3002\u63a1\u7528\u3059\u308b\u539f\u5b50\u914d\u7f6e\u306f\u3001\u30b7\u30ea\u30b3\u30f3\u539f\u5b50\u306e\u30d6\u30e9\u30d9\u30fc\u683c\u5b50\u304b\u30892&times;2&times;2\u306e\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u3092\u4f5c\u6210\u3057\u3001\u539f\u5b50\u30921\u3064\u629c\u3044\u305f\u4e0b\u56f3\u306e\u3088\u3046\u306a\u3082\u306e\u3067\u3042\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i64_1.png\" style=\"width: 235px; height: 213px;\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>\u3053\u3053\u3067\u56f3\u4e2d\u306b\u306f\u4eee\u60f3\u7684\u306a\u539f\u5b50Vac\u3092\u5c0e\u5165\u3057\u305f\u304c\u3001\u3053\u308c\u306f\u5b9f\u969b\u306b\u306f\u539f\u5b50\u306e\u306a\u3044\u7a7a\u5b54\u30b5\u30a4\u30c8\u3067\u3042\u308b\u3002<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<p>&nbsp;<\/p>\n<table border=\"1\" cellpadding=\"1\" cellspacing=\"1\">\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<strong>\u5229\u7528\u6a5f\u80fd<\/strong><\/td>\n<td>\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6<br \/>\n\t\t\t\t\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u8a08\u7b97\u30bf\u30a4\u30d7<\/strong><\/td>\n<td>\n\t\t\t\t1\u56de\u8a08\u7b97<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u4e26\u5217\u6570<\/strong><\/td>\n<td>\n\t\t\t\tk\u70b99\u4e26\u5217<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u7cfb\u306e\u7a2e\u985e<\/strong><\/td>\n<td>\n\t\t\t\t\u534a\u5c0e\u4f53<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u5468\u671f\u6027<\/strong><\/td>\n<td>\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u7d44\u6210<\/strong><\/td>\n<td>\n\t\t\t\tSi 63\u500b<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u683c\u5b50\u5b9a\u6570<\/strong><\/td>\n<td>\n\t\t\t\ta= 10.8618 &Aring;<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/strong><\/td>\n<td>\n\t\t\t\t\u7acb\u65b9<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/strong><\/td>\n<td>\n\t\t\t\tSi_ggapbe_nc_01.pp<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u78c1\u6027<\/strong><\/td>\n<td>\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/strong><\/td>\n<td>\n\t\t\t\t9 Rydberg<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>k\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/strong><\/td>\n<td>\n\t\t\t\t8&times;8&times;8<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/strong><\/td>\n<td>\n\t\t\t\tlm+msd &rarr; rmm3<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/strong><\/td>\n<td>\n\t\t\t\tbroyden2, amix=0.4<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u53ce\u675f\u5224\u5b9a<\/strong><\/td>\n<td>\n\t\t\t\t1e-8 3\u56de<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/strong><\/td>\n<td>\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u8a08\u7b97\u6cd5\uff1a\u56db\u9762\u4f53\u6cd5<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/strong><\/td>\n<td>\n\t\t\t\t\u539f\u5b50\u5206\u5272\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>\u90e8\u5206\u96fb\u8377\u5bc6\u5ea6<\/strong><\/td>\n<td>\n\t\t\t\t\u30d5\u30a7\u30eb\u30df\u6e96\u4f4d\u306e&plusmn;0.1 eV\u306e\u90e8\u5206\u96fb\u8377\u5bc6\u5ea6\u3092\u51fa\u529b<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/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<p><strong>\u8a08\u7b97\u7d50\u679c\uff1a<\/strong><\/p>\n<ul>\n<li>\n\t\t\u5168\u72b6\u614b\u5bc6\u5ea6<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i64_2.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u7a7a\u5b54\u304b\u3089\u3082\u3063\u3068\u3082\u96e2\u308c\u305f\u539f\u5b50\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i64_3.png\" \/><\/p>\n<p>\u5168\u72b6\u614b\u5bc6\u5ea6\u306f\u3001\u7a7a\u5b54\u306e\u5b58\u5728\u3092\u53cd\u6620\u3057\u3066\u30ae\u30e3\u30c3\u30d7\u4e2d\u306b\u6e96\u4f4d\u304c\u767a\u751f\u3057\u3066\u3044\u308b\u3002\u7a7a\u5b54\u304b\u3089\u6700\u3082\u9060\u3044\u30b5\u30a4\u30c8\u306b\u3082\u30ae\u30e3\u30c3\u30d7\u6e96\u4f4d\u306f\u5b58\u5728\u3059\u308b\u304c\u3001\u305d\u306e\u76f8\u5bfe\u7684\u306a\u5927\u304d\u3055\u306f\u5168\u72b6\u614b\u5bc6\u5ea6\u3068\u6bd4\u8f03\u3059\u308b\u3068\u5c0f\u3055\u3044\u3002\u3053\u306e\u30ae\u30e3\u30c3\u30d7\u6e96\u4f4d\u3092\u3055\u3089\u306b\u5c0f\u3055\u304f\u3059\u308b\u306b\u306f\u3001\u3088\u308a\u5927\u304d\u306a\u7cfb\u3067\u8a08\u7b97\u3059\u308b\u5fc5\u8981\u304c\u3042\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u3055\u3089\u306b\u30ae\u30e3\u30c3\u30d7\u6e96\u4f4d\u4e2d\u306e\u96fb\u8377\u5bc6\u5ea6\u3092\u90e8\u5206\u96fb\u8377\u5bc6\u5ea6\u3092\u5229\u7528\u3057\u3066\u53ef\u8996\u5316\u3057\u305f\u69d8\u5b50\u304c\u4e0b\u56f3\u3067\u3042\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i64_4.png\" \/><\/p>\n<p>\u30ae\u30e3\u30c3\u30d7\u6e96\u4f4d\u306f\u3001\u7a7a\u5b54\u3092\u4e2d\u5fc3\u3068\u3057\u3066\u3044\u308b\u3053\u3068\u304c\u8996\u899a\u7684\u306b\u7406\u89e3\u3067\u304d\u308b<\/p>\n<p>&nbsp;<\/p>\n<p><strong>\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc:<\/strong><\/p>\n<p>dos\/Si\/vac<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 Si\u306b\u7a7a\u5b54\u3092\u5c0e\u5165\u3057\u3001\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u306e\u8a08\u7b97\u3092\u884c\u3046\u3002\u305f\u3060\u3057\u69cb\u9020\u6700\u9069\u5316\u306f\u884c\u308f\u306a\u3044\u3002\u63a1\u7528\u3059\u308b\u539f\u5b50\u914d\u7f6e\u306f\u3001\u30b7\u30ea\u30b3\u30f3\u539f\u5b50\u306e\u30d6\u30e9\u30d9\u30fc\u683c\u5b50\u304b\u30892&times;2&times;2\u306e\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u3092\u4f5c\u6210\u3057\u3001\u539f\u5b50\u30921\u3064\u629c\u3044\u305f\u4e0b\u56f3\u306e\u3088\u3046\u306a\u3082\u306e [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=64\">\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":[106,54],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/64"}],"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=64"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/64\/revisions"}],"predecessor-version":[{"id":281,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/64\/revisions\/281"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=64"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=64"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=64"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}