{"id":48,"date":"2012-05-30T11:22:32","date_gmt":"2012-05-30T02:22:32","guid":{"rendered":""},"modified":"2013-11-07T14:42:58","modified_gmt":"2013-11-07T05:42:58","slug":"phase","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=48","title":{"rendered":"PHASE"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>PHASE\u306f\u3001\u7269\u8cea\u4e2d\u306e\u96fb\u5b50\u306e\u72b6\u614b\u3092\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306b\u57fa\u3065\u3044\u3066\u8a08\u7b97\u3057\u307e\u3059\u3002<\/p>\n<p><strong>PHASE \u3067\u4f55\u304c\u8a08\u7b97\u3067\u304d\u308b\u304b\uff1f<\/strong><\/p>\n<ul class=\"innerlist\">\n<li>\u5168\u30a8\u30cd\u30eb\u30ae\u30fc<\/li>\n<li>\u96fb\u8377\u5bc6\u5ea6\u306e\u5206\u5e03<\/li>\n<li>\u96fb\u5b50\u306e\u72b6\u614b\u5bc6\u5ea6<\/li>\n<li>\u30d0\u30f3\u30c9\u69cb\u9020<\/li>\n<li>\u5b89\u5b9a\u306a\u539f\u5b50\u69cb\u9020<strong>PHASE<\/strong><\/li>\n<\/ul>\n<p>\n<img alt=\"\" src=\"\/kdb\/out\/i48_1.png\" style=\"width: 211px; height: 195px;\" \/>\n<\/p>\n<h3>\u7279\u5fb4\u7b49<\/h3>\n<ul class=\"innerlist\">\n<li><strong>Local Density Approximation (LDA) \u3084Generalized Gradient<\/strong><br \/>\n\t\tApproximation (GGA) \u3092\u4f7f\u3063\u3066\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306b\u57fa\u3065\u3044\u305f\u96fb\u5b50\u72b6\u614b\u306e\u8a08\u7b97\u304c\u53ef\u80fd\u3067\u3059\u3002\u3053\u306e\u65b9\u6cd5\u3092\u4f7f\u3063\u305f\u8a08\u7b97\u7d50\u679c\u304c\u3055\u307e\u3056\u307e\u306a\u5b66\u8853\u96d1\u8a8c\u306b\u63b2\u8f09\u3055\u308c\u3066\u304a\u308a\u3001\u975e\u5e38\u306b\u4fe1\u983c\u6027\u306e\u9ad8\u3044\u8a08\u7b97\u6cd5\u3067\u3042\u308b\u3068\u8a00\u3048\u307e\u3059\u3002<\/li>\n<li>\u30a4\u30aa\u30f3\u30b3\u30a2\u306e\u5f71\u97ff\u3092\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306b\u3088\u3063\u3066\u53d6\u308a\u8fbc\u307f\u3001\u4fa1\u96fb\u5b50\u306e\u6ce2\u52d5\u95a2\u6570\u3092\u5e73\u9762\u6ce2\u306b\u3088\u308a\u5c55\u958b\u3057\u307e\u3059\u3002\u4f7f\u7528\u3059\u308b\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3068\u3057\u3066\u306f\u3001 Troullier-Martins \u578b\u306e\u30bd\u30d5\u30c8\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3068\u3001Vanderbilt \u578b\u306e\u30a6\u30eb\u30c8\u30e9\u30bd\u30d5\u30c8\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u308c\u3089\u306e\u30bd\u30d5\u30c8\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u3001\u8a08\u7b97\u306b\u5fc5\u8981\u306a\u5e73\u9762\u6ce2\u306e\u6570\u3092\u6e1b\u3089\u3059\u3053\u3068\u304c\u3067\u304d\u3001\u5927\u898f\u6a21\u8a08\u7b97\u304c\u53ef\u80fd\u306b\u306a\u308a\u307e\u3059\u3002<\/li>\n<li>\u6ce2\u52d5\u95a2\u6570\u306e\u6700\u9069\u5316\u306b\u306f\u3001\u6b8b\u5dee\u6700\u5c0f\u5316(RMM)\u6cd5\u3001Steepest Descent (SD)\u6cd5\u3001Modified SD\u6cd5\u3001\u4e00\u6b21\u5143\u63a2\u7d22\u6cd5\u306a\u3069\u304c\u9078\u629e\u3067\u304d\u307e\u3059\u3002\u307e\u305f\u3001\u96fb\u8377\u5bc6\u5ea6\u306e\u6df7\u5408\u306b\u306f\u3001\u5358\u7d14\u6df7\u5408\u6cd5\u3001Broyden\u6cd5\u306a\u3069\u304c\u4f7f\u7528\u3067\u304d\u307e\u3059\u3002<\/li>\n<li>\u5e7e\u4f55\u5b66\u7684\u69cb\u9020\u306e\u6700\u9069\u5316\u6cd5\u3068\u3057\u3066\u306f\u3001Quench\u6cd5\u3068 GDIIS\u6cd5\u304c\u4f7f\u3048\u307e\u3059\u3002<\/li>\n<li>\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u304c\u30bf\u30b0\u5f62\u5f0f\u3067\u69cb\u6210\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u306b\u3088\u308a\u3001\u521d\u3081\u3066\u4f7f\u7528\u3059\u308b\u30e6\u30fc\u30b6\u30fc\u3067\u3082\u3001\u5165\u529b\u30d1\u30e9\u30e1\u30fc\u30bf\u306e\u7269\u7406\u7684\u610f\u5473\u304c\u7406\u89e3\u3057\u6613\u3044\u3088\u3046\u306b\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/li>\n<li>\u30d0\u30f3\u30c9\u69cb\u9020\u3084\u72b6\u614b\u5bc6\u5ea6(DOS)\u3092\u63cf\u753b\u3059\u308b Perl \u30b9\u30af\u30ea\u30d7\u30c8\u304c\u4ed8\u5c5e\u3057\u3066\u3044\u307e\u3059\u3002\u300c\u6226\u7565\u7684\u57fa\u76e4\u30bd\u30d5\u30c8\u30a6\u30a8\u30a2\u306e\u958b\u767a\u300d\u30d7\u30ed\u30b8\u30a7\u30af\u30c8\u3067\u958b\u767a\u3055\u308c\u305f Biostation viewer \u3092\u7528\u3044\u308c\u3070\u3001\u96fb\u8377\u5bc6\u5ea6\u306e3\u6b21\u5143\u8868\u793a\u304c\u53ef\u80fd\u3067\u3059\u3002<\/li>\n<li>PHASE\u306fmpi\u3092\u4f7f\u7528\u3057\u3066\u4e26\u5217\u5316\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/li>\n<\/ul>\n<h3>\u30b7\u30b9\u30c6\u30e0\u69cb\u6210<\/h3>\n<ul>\n<li>OS\uff1a Linux (32bit, 64bit)\u3001Windows<\/li>\n<li>Compiler\uff1a GNU Fortran\/C\u3001Intel Fortran\/C<\/li>\n<li>Library\uff1a MPI (openmpi, mpich etc)\u3001FFTW (optional)<\/li>\n<\/ul>\n<h3>\u89e3\u6790\u624b\u6cd5<\/h3>\n<ul>\n<li>\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\uff1a&nbsp;&nbsp;Troullier-Martins \u578b\u306e\u30bd\u30d5\u30c8\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3001Vanderbilt \u578b\u306e\u30a6\u30eb\u30c8\u30e9\u30bd\u30d5\u30c8\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb<\/li>\n<li>\u5168\u96fb\u5b50\u8a08\u7b97\uff1a Projector Augmented Wave\uff08PAW\uff09\u6cd5<\/li>\n<li>\u8fd1\u4f3c\u6cd5\uff1aLocal Density Approximation (LDA) \u3001Generalized Gradient Approximation (GGA)<\/li>\n<li>\u4ea4\u63db\u76f8\u95a2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\uff1a PZ81\u3001PW91\u3001PBE\u3001RevPBE \u4ed6<\/li>\n<li>\u6ce2\u52d5\u95a2\u6570\u306e\u6700\u9069\u5316\uff1a \u6b8b\u5dee\u6700\u5c0f\u5316(RMM)\u6cd5\u3001Steepest Descent (SD)\u6cd5\u3001Modified SD\u6cd5\u3001\u4e00\u6b21\u5143\u63a2\u7d22\u6cd5 \u4ed6<\/li>\n<li>\u30b9\u30d4\u30f3\u5206\u6975<\/li>\n<li>DFT+U\u6cd5\u3001\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u3001\u30d5\u30a1\u30f3\u30c7\u30eb\u30ef\u30fc\u30eb\u30b9\u76f8\u4e92\u4f5c\u7528<\/li>\n<li>\u539f\u5b50\u69cb\u9020\u306e\u6700\u9069\u5316\uff1a Quench\u6cd5\u3068\u3001GDIIS\u6cd5<\/li>\n<li>\u7b2c\u4e00\u539f\u7406\u5206\u5b50\u52d5\u529b\u5b66\u6cd5\u8a08\u7b97<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 PHASE\u306f\u3001\u7269\u8cea\u4e2d\u306e\u96fb\u5b50\u306e\u72b6\u614b\u3092\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306b\u57fa\u3065\u3044\u3066\u8a08\u7b97\u3057\u307e\u3059\u3002 PHASE \u3067\u4f55\u304c\u8a08\u7b97\u3067\u304d\u308b\u304b\uff1f \u5168\u30a8\u30cd\u30eb\u30ae\u30fc \u96fb\u8377\u5bc6\u5ea6\u306e\u5206\u5e03 \u96fb\u5b50\u306e\u72b6\u614b\u5bc6\u5ea6 \u30d0\u30f3\u30c9\u69cb\u9020 \u5b89\u5b9a\u306a\u539f\u5b50\u69cb\u9020PHASE \u7279\u5fb4\u7b49 Local D [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=48\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":25,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[54],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/48"}],"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\/25"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=48"}],"version-history":[{"count":5,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/48\/revisions"}],"predecessor-version":[{"id":541,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/48\/revisions\/541"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=48"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=48"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=48"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}