{"id":1312,"date":"2020-12-11T00:07:13","date_gmt":"2020-12-10T15:07:13","guid":{"rendered":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/news\/1312"},"modified":"2021-07-05T10:48:39","modified_gmt":"2021-07-05T01:48:39","slug":"vasp5%e3%81%ae%e3%82%b3%e3%83%b3%e3%83%91%e3%82%a4%e3%83%ab%e6%b8%88%e3%81%bf%e3%83%90%e3%82%a4%e3%83%8a%e3%83%aa%e3%81%ae%e5%88%a9%e7%94%a8%e3%81%ab%e3%81%a4%e3%81%84%e3%81%a6","status":"publish","type":"news","link":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/news\/1312","title":{"rendered":"VASP5\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u306b\u3064\u3044\u3066"},"content":{"rendered":"

\u7269\u6027\u7814\u30b9\u30fc\u30d1\u30fc\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30b7\u30b9\u30c6\u30e0\u5171\u540c\u5229\u7528
\u7814\u7a76\u4ee3\u8868\u8005\u30fb\u5171\u540c\u7814\u7a76\u8005\u5404\u4f4d
<\/span><\/p>\r\n

 <\/p>\r\n


\u5e73\u7d20\u3088\u308a\u7269\u6027\u7814\u30b9\u30fc\u30d1\u30fc\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u30b7\u30b9\u30c6\u30e0\u3092
\u3054\u5229\u7528\u3044\u305f\u3060\u304d\u3042\u308a\u304c\u3068\u3046\u3054\u3056\u3044\u307e\u3059\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


<\/span>VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u3092\u5229\u7528\u4e2d\u306e\u65b9\u3001<\/span>
\u304a\u3088\u3073\u5229\u7528\u4e88\u5b9a\u306e\u65b9\u306b\u5bfe\u3059\u308b\u3054\u6848\u5185\u306b\u306a\u308a\u307e\u3059\u3002<\/span>
<\/span><\/p>\r\n

 <\/p>\r\n


\u65b0\u30b7\u30b9\u30c6\u30e0B(ohtaka)\u306bvasp.5.4.4\u3092\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u81f4\u3057\u307e\u3057\u305f\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


\u65e7\u30b7\u30b9\u30c6\u30e0B(sekirei)\u3067\u65e2\u306bVASP\u306e\u5229\u7528\u767b\u9332\u3092\u3055\u308c\u3066\u3044\u305f\u65b9\u306f\u3001
ohtaka\u3067\u3082vasp5\u3092\u5229\u7528\u53ef\u80fd\u306a\u72b6\u614b\u306b\u8a2d\u5b9a\u3057\u3066\u304a\u308a\u307e\u3059\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


\u65b0\u30b7\u30b9\u30c6\u30e0B(ohtaka)\u304b\u3089\u521d\u3081\u3066VASP5\u3092\u5229\u7528\u767b\u9332\u7533\u8acb\u3055\u308c\u308b\u65b9\u306f\u3001
\u4e0b\u8a18\u306e\u3068\u304a\u308a\u3054\u7533\u8acb\u304f\u3060\u3055\u3044\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


<\/span>\uff08\u6ce8\uff11\uff09\u65e2\u306bohtaka\u3067\u306e\u65b0\u898fVASP\u5229\u7528\u7533\u8acb\u3092\u3044\u305f\u3060\u3044\u3066\u3044\u308b\u65b9\u306f\u3001<\/span>
\u3000\u30e9\u30a4\u30bb\u30f3\u30b9\u78ba\u8a8d\u4f5c\u696d\u306b\u3064\u304d\u3001\u3082\u3046\u5c11\u3057\u304a\u5f85\u3061\u304f\u3060\u3055\u3044\u3002<\/span>
\u3000\u5229\u7528\u767b\u9332\u5f8c\u3054\u9023\u7d61\u81f4\u3057\u307e\u3059\u3002<\/span>

\uff08\u6ce8\uff12\uff09VASP6\u306e\u5229\u7528\u958b\u59cb\u306b\u95a2\u3057\u3066\u306f\u3001<\/span>
\u3000\u30d7\u30ec\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u306e\u6e96\u5099\u304c\u3067\u304d\u6b21\u7b2c\u3001\u6539\u3081\u3066\u3054\u9023\u7d61\u81f4\u3057\u307e\u3059\u3002<\/span>

\uff08\u6ce8\uff13\uff09VASP6\u5c0e\u5165\u4e88\u5b9a\u306b\u4f34\u3044\u3001\u30b7\u30b9\u30c6\u30e0C(enaga)\u306b\u304a\u3044\u3066\u3082\u3001<\/span>
\u3000VASP5\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u683c\u7d0d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u304c\u4e0b\u8a18\u306b\u5909\u66f4\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/span>
\u3000\/home\/issp\/vasp\/vasp5\/<\/span>
\u3000\u3054\u6ce8\u610f\u304f\u3060\u3055\u3044\u3002<\/span>
<\/span><\/p>\r\n

 <\/p>\r\n


=======================================================
\u3010\u5229\u7528\u767b\u9332\u7533\u8acb\u65b9\u6cd5\u3011

\u3054\u5229\u7528\u9802\u304f\u305f\u3081\u306b\u306f\u3001\u30e6\u30fc\u30b6\u69d8\u3054\u81ea\u8eab\u3067VASP\u30e9\u30a4\u30bb\u30f3\u30b9\u3092
\u8cfc\u5165\u3057\u3066\u3044\u305f\u3060\u304f\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002
VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u3092\u5e0c\u671b\u3055\u308c\u308b\u30e6\u30fc\u30b6\u69d8\u306f\u3001
\u30e9\u30a4\u30bb\u30f3\u30b9\u8a3c\u66f8\u306e\u30b3\u30d4\u30fc\u3068
VASP\u30b0\u30eb\u30fc\u30d7\u306b\u30e9\u30a4\u30bb\u30f3\u30b9\u767b\u9332\u3057\u305f\u3054\u6c0f\u540d\u3001\u3054\u6240\u5c5e\u306a\u3069\u306e
\u4e0b\u8a18\u9805\u76ee\u3092center__at__issp.u-tokyo.ac.jp<\/a>(__at__\u3092@\u306b\u3057\u3066\u4e0b\u3055\u3044\u3002)\u307e\u3067\u304a\u9001\u308a\u304f\u3060\u3055\u3044\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


——————————————
<\/span>\u4ef6\u540d\uff1aVASP5\u5229\u7528\u767b\u9332\u7533\u8acb<\/span>
\uff08\u30e9\u30a4\u30bb\u30f3\u30b9\u8a3c\u66f8\u306e\u30b3\u30d4\u30fc\u3092\u6dfb\u4ed8\uff09<\/span>

\u30e9\u30a4\u30bb\u30f3\u30b9\u767b\u9332\u8005\u3000\u6c0f\u540d\u3001\u6240\u5c5e\uff08\u65e5\u672c\u8a9e\uff09\uff1a<\/span>
\u30e9\u30a4\u30bb\u30f3\u30b9\u767b\u9332\u8005\u3000\u6c0f\u540d\u3001\u6240\u5c5e\uff08\u82f1\u8a9e\uff09\uff1a<\/span>
\u5229\u7528\u8005 ID\u3001\u6c0f\u540d\u3001\u6240\u5c5e\uff08\u65e5\u672c\u8a9e\uff09\uff1a<\/span>
\u5229\u7528\u8005 ID\u3001\u6c0f\u540d\u3001\u6240\u5c5e\uff08\u82f1\u8a9e\uff09\uff1a<\/span>
\u3054\u6240\u5c5e\u306e\u78ba\u8a8d\u3067\u304d\u308b\u7814\u7a76\u5ba4web\u30da\u30fc\u30b8URL\u306a\u3069\uff1a<\/span>
\u203b\u300cID\u300d\u306f\u7269\u6027\u7814\u30b9\u30d1\u30b3\u30f3\u30b7\u30b9\u30c6\u30e0\u3067\u306e\u30e6\u30fc\u30b6ID\u306e\u3053\u3068\u3002<\/span>
——————————————
<\/span><\/p>\r\n

 <\/p>\r\n


VASP\u7ba1\u7406\u8005\u306b\u30e9\u30a4\u30bb\u30f3\u30b9\u72b6\u6cc1\u3092\u78ba\u8a8d\u5f8c\u3001
VASP\u3092\u5229\u7528\u53ef\u80fd\u306a\u72b6\u614b\u306b\u8a2d\u5b9a\u3057\u3001\u5229\u7528\u65b9\u6cd5\u306b\u3064\u3044\u3066\u3054\u9023\u7d61\u3044\u305f\u3057\u307e\u3059\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


\u306a\u304a\u3001\u53d6\u5f97\u3057\u305f\u30e9\u30a4\u30bb\u30f3\u30b9\u3092\u5143\u306bVASP\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u3001
\u3054\u81ea\u8eab\u3067\u30d3\u30eb\u30c9\u3057\u3066\u5229\u7528\u3059\u308b\u3053\u3068\u306f\u3001\u4e0a\u8a18\u306e\u624b\u7d9a\u304d\u3092\u7d4c\u306a\u3044\u3067\u3082\u53ef\u80fd\u3067\u3059\u3002
=======================================================
<\/span><\/p>\r\n

 <\/p>\r\n


=======================================================
\u3010VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u65b9\u6cd5\u3011
<\/span><\/p>\r\n

 <\/p>\r\n


\u203b\u7269\u6027\u7814\u30b9\u30d1\u30b3\u30f3\u306bVASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u3092\u5229\u7528\u3059\u308b\u305f\u3081\u306b\u306f\u3001
\u00a0 \u7269\u6027\u7814\u5927\u578b\u8a08\u7b97\u6a5f\u5ba4\u5b9b\u306bVASP\u30b0\u30eb\u30fc\u30d7\u3078\u306e\u5229\u7528\u767b\u9332\u7533\u8acb\u3092\u884c\u3046\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


<\/span>\u30b3\u30f3\u30d1\u30a4\u30eb\u306b\u5229\u7528\u3057\u305fmakefile.include\u306f\u4e0b\u8a18\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea<\/span>
\/home\/issp\/vasp\/makefile.include<\/span>
\u306b\u683c\u7d0d\u3057\u3066\u304a\u308a\u307e\u3059\u3002<\/span><\/p>\r\n

 <\/p>\r\n


\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306f\u3001\u4ee5\u4e0b\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306b\u683c\u7d0d\u3057\u3066\u304a\u308a\u307e\u3059\u3002<\/span>
<\/span><\/p>\r\n

 <\/p>\r\n


VASP5: \/home\/issp\/vasp\/vasp5\/vasp.5.4.4.pl2\/bin
<\/span><\/p>\r\n

 <\/p>\r\n


\u30b5\u30f3\u30d7\u30eb\u30a4\u30f3\u30d7\u30c3\u30c8\u306f
<\/span><\/p>\r\n

 <\/p>\r\n


VASP5: \/home\/issp\/vasp\/vasp5\/vasp.5.4.4.pl2\/sample
<\/span><\/p>\r\n

 <\/p>\r\n


<\/span>\u306b\u7528\u610f\u3057\u3066\u304a\u308a\u307e\u3059\u3002<\/span>
\u3054\u81ea\u8eab\u306e\/home\u3042\u308b\u3044\u306f\/work\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306b\u30b3\u30d4\u30fc\u3044\u305f\u3060\u304d\u3001
<\/span><\/p>\r\n

 <\/p>\r\n


$ sbatch sub.sh
<\/span><\/p>\r\n

 <\/p>\r\n


\u306a\u3069\u3068\u3059\u308b\u3053\u3068\u3067\u5b9f\u884c\u53ef\u80fd\u3067\u3059\u3002
VASP\u306e\u30a4\u30f3\u30d7\u30c3\u30c8\u306e\u4f5c\u6210\u306a\u3069\u306b\u3064\u3044\u3066\u306e\u8a73\u7d30\u306f\u3001
http:\/\/www.vasp.at<\/a>
\u3092\u3054\u53c2\u7167\u304f\u3060\u3055\u3044\u3002
<\/span><\/p>\r\n

 <\/p>\r\n


\u306a\u304a\u3001\u7269\u6027\u7814\u30b7\u30b9\u30c6\u30e0\u3067\u63d0\u4f9b\u3059\u308bVASP\u5b9f\u884c\u30d0\u30a4\u30ca\u30ea\u3092\u30b3\u30d4\u30fc\u3057\u3066
\u5225\u306e\u30e6\u30fc\u30b6\u306b\u5229\u7528\u3055\u305b\u308b\u3053\u3068\u306f\u3001\u7d76\u5bfe\u306b\u884c\u308f\u306a\u3044\u3067\u304f\u3060\u3055\u3044\u3002
\u91cd\u5927\u306a\u30e9\u30a4\u30bb\u30f3\u30b9\u9055\u53cd\u3068\u306a\u308a\u307e\u3059\u3002
\u307e\u305f\u3001\u7269\u6027\u7814\u30b7\u30b9\u30c6\u30e0\u306b\u304a\u304d\u307e\u3057\u3066\u306f\u3001
VASP\u63d0\u4f9b\u5143\u3068\u540c\u69d8\u306b\u3001\u5b9f\u884c\u7d50\u679c\u306b\u95a2\u3059\u308b\u8cac\u4efb\u3092
\u8ca0\u3046\u3053\u3068\u306f\u3067\u304d\u306a\u3044\u65e8\u3054\u4e86\u627f\u304f\u3060\u3055\u3044\u3002
=======================================================
<\/span><\/p>\r\n

 <\/p>\r\n


\u30e9\u30a4\u30bb\u30f3\u30b9\u306e\u8cfc\u5165\u3001\u53ca\u3073\u7269\u6027\u7814\u30b7\u30b9\u30c6\u30e0\u56fa\u6709\u306e\u4e8b\u9805\u4ee5\u5916\u306e\u8cea\u554f\u7b49\u306f\u3001
VASP GROUP\u307e\u3067\u304a\u554f\u3044\u5408\u308f\u305b\u304f\u3060\u3055\u3044:
http:\/\/www.vasp.at<\/a>
<\/span><\/p>\r\n

 <\/p>\r\n


\u7269\u6027\u7814\u56fa\u6709\u306e\u4e8b\u9805\u306b\u3064\u3044\u3066\u306f\u3001
center-apps__at__issp.u-tokyo.ac.jp<\/a>(__at__\u3092@\u306b\u3057\u3066\u4e0b\u3055\u3044\u3002)
\u307e\u3067\u304a\u554f\u3044\u5408\u308f\u305b\u304f\u3060\u3055\u3044\u3002

<\/span><\/p>\r\n

 <\/p>\r\n


\u7269\u6027\u7814\u7a76\u6240\u5927\u578b\u8a08\u7b97\u6a5f\u5ba4
center__at__issp.u-tokyo.ac.jp<\/a>(__at__\u3092@\u306b\u3057\u3066\u4e0b\u3055\u3044\u3002)<\/span><\/p>","protected":false},"featured_media":0,"parent":0,"template":"","news-cat":[45],"class_list":["post-1312","news","type-news","status-publish","hentry","news-cat-system","ja"],"acf":[],"_links":{"self":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/news\/1312","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/news"}],"about":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/types\/news"}],"version-history":[{"count":1,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/news\/1312\/revisions"}],"predecessor-version":[{"id":1313,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/news\/1312\/revisions\/1313"}],"wp:attachment":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/media?parent=1312"}],"wp:term":[{"taxonomy":"news-cat","embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/news-cat?post=1312"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}