{"id":71,"date":"2012-06-01T11:31:06","date_gmt":"2012-06-01T17:31:06","guid":{"rendered":""},"modified":"2013-10-26T06:17:17","modified_gmt":"2013-10-25T21:17:17","slug":"al%e3%81%ae%e6%a0%bc%e5%ad%90%e6%8c%af%e5%8b%95%e8%a7%a3%e6%9e%90-phonon_al","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=71","title":{"rendered":"Al\u306e\u683c\u5b50\u632f\u52d5\u89e3\u6790   PHONON_Al"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>FCC Al\u7d50\u6676\u306e\u683c\u5b50\u632f\u52d5\u89e3\u6790\u3092\u884c\u3046\u3002<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\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\t1\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<strong>k<\/strong>\u70b92\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\u91d1\u5c5e<\/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\tAl 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> = 4.05 &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\u7acb\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\tAl_ggapbe_paw_002.gncpp2<\/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\t6&times;6&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-8 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\u683c\u5b50\u632f\u52d5\u89e3\u6790\u306e\u8a2d\u5b9a<br \/>\n\t\t\t\t\u5909\u4f4d\u91cf\uff1a0.1 bohr (\u30c7\u30d5\u30a9\u30eb\u30c8\u5024)<\/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:\u3000Intel Xeon X5450 3 GHz<\/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<ul>\n<li>\n\t\t\u8a08\u7b97\u7d50\u679c<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i71_1.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc\u3000\uff1a\u3000phonon\/Al<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 FCC Al\u7d50\u6676\u306e\u683c\u5b50\u632f\u52d5\u89e3\u6790\u3092\u884c\u3046\u3002 \u8a08\u7b97\u6761\u4ef6 \u9805\u76ee \u8aac\u660e \u8a08\u7b97\u30bf\u30a4\u30d7 1\u56de\u306e\u8a08\u7b97 \u4e26\u5217\u6570 k\u70b92\u4e26\u5217 \u7cfb\u306e\u7a2e\u985e \u91d1\u5c5e \u5468\u671f\u6027 3\u6b21\u5143 \u7d44\u6210 Al 4\u500b \u683c\u5b50\u5b9a\u6570 a = 4.05 &Aring; \u30d6\u30e9\u30d9\u30fc\u683c\u5b50  [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=71\">\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":[7,138],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/71"}],"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=71"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/71\/revisions"}],"predecessor-version":[{"id":276,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/71\/revisions\/276"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=71"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=71"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=71"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}