{"id":2945,"date":"2021-12-24T15:05:05","date_gmt":"2021-12-24T06:05:05","guid":{"rendered":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/?page_id=2945"},"modified":"2024-05-29T10:19:33","modified_gmt":"2024-05-29T01:19:33","slug":"vasp_guide","status":"publish","type":"page","link":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/vasp_guide","title":{"rendered":"VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u306b\u3064\u3044\u3066"},"content":{"rendered":"

VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u306b\u3064\u3044\u3066<\/h2>\r\n

VASP (Vienna ab-initio Simulation Package)\u306f<\/p>\r\n

\u5e73\u9762\u6ce2\u57fa\u5e95\u3068PAW\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u7528\u3044\u308b\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u30d1\u30c3\u30b1\u30fc\u30b8\u3067\u3042\u308a\u3001<\/p>\r\n

\u5229\u7528\u306b\u306f\u6709\u511f\u30e9\u30a4\u30bb\u30f3\u30b9\u304c\u5fc5\u8981\u3067\u3059\u3002<\/p>\r\n

 <\/p>\r\n

\u7269\u6027\u7814\u30b9\u30d1\u30b3\u30f3\u3067\u306f\u3001\u4ed6\u306e\u7269\u6027\u30a2\u30d7\u30ea\u3068\u540c\u69d8\u306bVASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u306e\u30d0\u30a4\u30ca\u30ea\u3092\u3001<\/p>\r\n

\u30e9\u30a4\u30bb\u30f3\u30b9\u4fdd\u6709\u8005\u306b\u63d0\u4f9b\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\r\n

 <\/p>\r\n

\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u306e\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u3092\u5e0c\u671b\u3059\u308b\u30e9\u30a4\u30bb\u30f3\u30b9\u4fdd\u6709\u8005\u306e\u65b9\u306f\u3001<\/p>\r\n

\u4ee5\u4e0b\u306e\u7533\u8acb\u65b9\u6cd5\u306b\u5f93\u3044\u3001\u767b\u9332\u7533\u8acb\u3092\u884c\u3063\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\r\n

 <\/p>\r\n

\u306a\u304a\u3001\u30e9\u30a4\u30bb\u30f3\u30b9\u4fdd\u6709\u8005\u304cVASP\u30dd\u30fc\u30bf\u30eb\u3088\u308a\u30bd\u30fc\u30b9\u30b3\u30fc\u30c9\u3092\u30c0\u30a6\u30f3\u30ed\u30fc\u30c9\u3057\u3001
\r\n\u3054\u81ea\u8eab\u3067\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3057\u3066\u5229\u7528\u3059\u308b\u5834\u5408\u306f\u3001\u767b\u9332\u7533\u8acb\u4e0d\u8981\u3067\u3059\u3002<\/p>\r\n

 <\/p>\r\n

 <\/p>\r\n

\u5229\u7528\u767b\u9332\u7533\u8acb\u65b9\u6cd5<\/h2>\r\n

\u3054\u5229\u7528\u9802\u304f\u305f\u3081\u306b\u306f\u3001\u30e6\u30fc\u30b6\u69d8\u3054\u81ea\u8eab\u3067VASP\u30e9\u30a4\u30bb\u30f3\u30b9\u3092<\/p>\r\n

\u3054\u8cfc\u5165\u3057\u3066\u3044\u305f\u3060\u304f\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\r\n

VASP5\u306e\u307f\u306e\u30e9\u30a4\u30bb\u30f3\u30b9\u3092\u304a\u6301\u3061\u306e\u65b9\u306f\u3001VASP6\u306f\u3054\u5229\u7528\u3044\u305f\u3060\u3051\u307e\u305b\u3093\u3002<\/div>\r\n

 <\/p>\r\n

VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u3092\u5e0c\u671b\u3055\u308c\u308b\u65b9\u306f\u3001
\r\nVASP\u30b0\u30eb\u30fc\u30d7\u306b\u30e9\u30a4\u30bb\u30f3\u30b9\u767b\u9332\u3057\u305f\u3054\u6c0f\u540d\u3001\u30e1\u30fc\u30eb\u30a2\u30c9\u30ec\u30b9\u306a\u3069\u306e
\r\n\u4e0b\u8a18\u9805\u76ee\u3092center_at_issp.u-tokyo.ac.jp (_at_\u3092@\u306b\u5909\u3048\u308b)\u307e\u3067\u304a\u9001\u308a\u304f\u3060\u3055\u3044\u3002
\r\n
\r\n——————————————
\r\n\u4ef6\u540d\uff1aVASP\u5229\u7528\u767b\u9332\u7533\u8acb
\r\n\u00a0
\r\n\u5229\u7528\u5e0c\u671b\u8005\u306eID\u3001\u6c0f\u540d\uff08\u65e5\u672c\u8a9e\u3001\u82f1\u8a9e\uff09\uff1a
\r\n
\r\n\u5229\u7528\u8005\u306e\u30e1\u30fc\u30eb\u30a2\u30c9\u30ec\u30b9\uff1a
\r\n\u203b\u300cID\u300d\u306f\u7269\u6027\u7814\u30b9\u30d1\u30b3\u30f3\u30b7\u30b9\u30c6\u30e0\u3067\u306e\u30e6\u30fc\u30b6ID\u306e\u3053\u3068\u3002
\r\n\u203b\u30e1\u30fc\u30eb\u30a2\u30c9\u30ec\u30b9\u306fVASP\u30dd\u30fc\u30bf\u30eb\u306b\u767b\u9332\u3057\u3066\u3044\u308b\u3082\u306e\u3092\u8a18\u8f09\u3059\u308b\u3053\u3068\u3002
\r\n——————————————
\r\n
\r\nVASP\u7ba1\u7406\u8005\u306b\u30e9\u30a4\u30bb\u30f3\u30b9\u72b6\u6cc1\u3092\u78ba\u8a8d\u5f8c\u3001
\r\nVASP\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
\r\n
\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
\r\n\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<\/p>\r\n

 <\/p>\r\n

 <\/p>\r\n

VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u65b9\u6cd5<\/h2>\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<\/div>\r\n
\u3000\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<\/div>\r\n
<\/div>\r\n

 <\/p>\r\n

\u203b2023\/04\/04(\u706b)\u3088\u308a\u30b7\u30b9\u30c6\u30e0B(ohtaka)\u304a\u3088\u3073\u30b7\u30b9\u30c6\u30e0C(kugui)\u306b\u304a\u3044\u3066\u3001
\r\n\u3000\u4ee5\u524d\u5c0e\u5165\u3055\u308c\u3066\u3044\u305f\u30d0\u30fc\u30b8\u30e7\u30f3\u306eIntel\u30b3\u30f3\u30d1\u30a4\u30e9\u304a\u3088\u3073<\/div>\r\n
\u3000\u95a2\u9023\u30e9\u30a4\u30d6\u30e9\u30ea\u306fmodule list\u304b\u3089\u524a\u9664\u3055\u308c\u3001
\r\n\u3000Intel\u30b3\u30f3\u30d1\u30a4\u30e9\u306e\u6700\u65b0\u7248\u3068\u3057\u3066Intel oneAPI\u304c\u5c0e\u5165\u3055\u308c\u307e\u3057\u305f\u3002<\/div>\r\n
\u3000\u4e0b\u8a18\u306f\u65b0\u3057\u3044Intel oneAPI\u306b\u5bfe\u5fdc\u3057\u305f\u3082\u306e\u306e\u8a18\u8ff0\u3067\u3059\u3002<\/div>\r\n
\u3000\u4ee5\u524d\u306eVASP\u30d0\u30a4\u30ca\u30ea\u306f\u73fe\u5728\u6b63\u5e38\u306b\u5b9f\u884c\u3067\u304d\u306a\u3044\u5834\u5408\u304c\u3042\u308a\u307e\u3059\u306e\u3067\u3001<\/div>\r\n
\u3000\u3054\u6ce8\u610f\u304f\u3060\u3055\u3044\u3002<\/div>\r\n


\r\n\u30b3\u30f3\u30d1\u30a4\u30eb\u306b\u5229\u7528\u3057\u305fmakefile.include\u306f\u4e0b\u8a18\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea<\/p>\r\n

\u3000\/home\/issp\/vasp\/makefile.include<\/code><\/p>\r\n

\u306b\u683c\u7d0d\u3057\u3066\u304a\u308a\u307e\u3059\u3002
\r\n
\r\n\u203b\u7279\u306bVASP6\u306f\u5b9f\u884c\u6642\u306b\u3044\u304f\u3064\u304b\u554f\u984c\u304c\u751f\u3058\u308b\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002
\r\n\u3000\u554f\u984c\u306b\u3064\u3044\u3066\u306f\u3001
\r\n\u3000ohtaka, \/home\/issp\/vasp\/makefile.include\/vasp.6.4.1_hybrid\/memo_install_issues.txt<\/code><\/p>\r\n

\u3000kugui,\u00a0 \/home\/issp\/vasp\/makefile.include\/vasp.6.4.1_cpu_hybrid\/memo_install_issues.txt<\/code><\/p>\r\n

\u3000\u306a\u3069\u306b\u8a18\u8f09\u3057\u3066\u304a\u308a\u307e\u3059\u306e\u3067\u3001\u3054\u4f7f\u7528\u306e\u969b\u306f\u3054\u6ce8\u610f\u304f\u3060\u3055\u3044\u3002
\r\n\u00a0
\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<\/p>\r\n

\u3000ohtaka, VASP5: \/home\/issp\/vasp\/vasp5\/vasp.5.4.4.pl2_inteloneapi\/bin<\/code><\/div>\r\n
\u3000ohtaka, VASP6: \/home\/issp\/vasp\/vasp6\/vasp.6.4.1_hybrid\/bin<\/code><\/div>\r\n
\u3000kugui,\u00a0 VASP5: \/home\/issp\/vasp\/vasp5\/vasp.5.4.4.pl2_cpu_inteloneapi\/bin<\/code><\/div>\r\n
\u3000kugui,\u00a0 VASP6: \/home\/issp\/vasp\/vasp6\/vasp.6.4.1_cpu_hybrid\/bin<\/code><\/div>\r\n\r\n

 <\/p>\r\n

\u5b9f\u884c\u30b9\u30af\u30ea\u30d7\u30c8\u306e\u30b5\u30f3\u30d7\u30eb\u306f<\/p>\r\n

\u3000ohtaka, VASP5: \/home\/issp\/vasp\/vasp5\/vasp.5.4.4.pl2_inteloneapi\/sample<\/code><\/div>\r\n
\u3000ohtaka, VASP6: \/home\/issp\/vasp\/vasp6\/vasp.6.4.1_hybrid\/sample<\/code><\/div>\r\n
\u3000kugui,\u00a0 VASP5: \/home\/issp\/vasp\/vasp5\/vasp.5.4.4.pl2_cpu_inteloneapi\/sample<\/code><\/div>\r\n
\u3000kugui,\u00a0 VASP6: \/home\/issp\/vasp\/vasp6\/vasp.6.4.1_cpu_hybrid\/sample<\/code><\/div>\r\n\r\n
\u306b\u7528\u610f\u3057\u3066\u304a\u308a\u307e\u3059\u3002<\/div>\r\n

 <\/p>\r\n

\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
\r\n\u3000(ohtaka) $ sbatch sub.sh<\/code>
\r\n\u3000(kugui)\u00a0 $ qsub sub.sh<\/code>
\r\n\u306a\u3069\u3068\u3059\u308b\u3053\u3068\u3067\u5b9f\u884c\u53ef\u80fd\u3067\u3059\u3002\r\n\r\n

 <\/p>\r\n\r\nVASP\u306e\u30a4\u30f3\u30d7\u30c3\u30c8\u306e\u4f5c\u6210\u306a\u3069\u306b\u3064\u3044\u3066\u306e\u8a73\u7d30\u306f\u3001
\r\nhttp:\/\/www.vasp.at<\/a>
\r\n\u3092\u3054\u53c2\u7167\u304f\u3060\u3055\u3044\u3002<\/div>\r\n


\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
\r\n\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
\r\n\u91cd\u5927\u306a\u30e9\u30a4\u30bb\u30f3\u30b9\u9055\u53cd\u3068\u306a\u308a\u307e\u3059\u3002
\r\n\u307e\u305f\u3001\u7269\u6027\u7814\u30b7\u30b9\u30c6\u30e0\u306b\u304a\u304d\u307e\u3057\u3066\u306f\u3001
\r\nVASP\u63d0\u4f9b\u5143\u3068\u540c\u69d8\u306b\u3001\u5b9f\u884c\u7d50\u679c\u306b\u95a2\u3059\u308b\u8cac\u4efb\u3092
\r\n\u8ca0\u3046\u3053\u3068\u306f\u3067\u304d\u306a\u3044\u65e8\u3054\u4e86\u627f\u304f\u3060\u3055\u3044\u3002
\r\n=======================================================
\r\n
\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<\/div>\r\n
VASP GROUP\u307e\u3067\u304a\u554f\u3044\u5408\u308f\u305b\u304f\u3060\u3055\u3044:<\/div>\r\n

http:\/\/www.vasp.at<\/a>
\r\n\u00a0
\r\n\u7269\u6027\u7814\u56fa\u6709\u306e\u4e8b\u9805\u306b\u3064\u3044\u3066\u306f\u3001
\r\ncenter-apps_at_issp.u-tokyo.ac.jp<\/p>\r\n

\u307e\u3067\u304a\u554f\u3044\u5408\u308f\u305b\u304f\u3060\u3055\u3044\u3002<\/div>","protected":false},"excerpt":{"rendered":"VASP\u306e\u30b3\u30f3\u30d1\u30a4\u30eb\u6e08\u307f\u30d0\u30a4\u30ca\u30ea\u306e\u5229\u7528\u306b\u3064\u3044\u3066 VASP (Vienna ab-initio Simulation Package)\u306f \u5e73\u9762\u6ce2\u57fa\u5e95\u3068PAW\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u7528\u3044\u308b\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u30d1\u30c3\u30b1\u30fc\u30b8\u3067\u3042\u308a\u3001 \u5229\u7528\u306b\u306f\u6709\u511f […]","protected":false},"author":5,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"_locale":"ja","_original_post":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/?page_id=2945","footnotes":""},"class_list":["post-2945","page","type-page","status-publish","hentry","ja"],"acf":[],"_links":{"self":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/2945","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/comments?post=2945"}],"version-history":[{"count":34,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/2945\/revisions"}],"predecessor-version":[{"id":6233,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/2945\/revisions\/6233"}],"wp:attachment":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/media?parent=2945"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}