{"id":3169,"date":"2022-02-10T10:55:29","date_gmt":"2022-02-10T01:55:29","guid":{"rendered":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/?page_id=3169"},"modified":"2024-04-26T11:05:02","modified_gmt":"2024-04-26T02:05:02","slug":"quantum-espresso_guide","status":"publish","type":"page","link":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/system\/quantum-espresso_guide","title":{"rendered":"Quantum ESPRESSO"},"content":{"rendered":"

Quantum ESPRESSO<\/h2>\r\n

\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u6cd5\u3068\u5e73\u9762\u6ce2\u57fa\u5e95\u3092\u7528\u3044\u305f\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u30e9\u30a4\u30d6\u30e9\u30ea\u3002\u5e83\u7bc4\u306a\u7269\u7406\u7cfb\u306b\u5bfe\u3057\u3066\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306b\u57fa\u3065\u304f\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u9ad8\u7cbe\u5ea6\u3067\u884c\u3046\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u57fa\u672c\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u307b\u304b\u306b\u591a\u6570\u306e\u30b3\u30a2\u30d1\u30c3\u30b1\u30fc\u30b8\u30fb\u30d7\u30e9\u30b0\u30a4\u30f3\u304c\u542b\u307e\u308c\u3001\u7121\u511f\u306a\u304c\u3089\u7814\u7a76\u30fb\u958b\u767a\u306b\u5229\u7528\u3067\u304d\u308b\u591a\u304f\u306e\u5145\u5b9f\u3057\u305f\u6a5f\u80fd\u3092\u6301\u3064\u3002MPI\u306b\u3088\u308b\u4e26\u5217\u8a08\u7b97\u306b\u3082\u5bfe\u5fdc\u3057\u3066\u3044\u308b\u3002<\/span><\/p>\r\n

\u30db\u30fc\u30e0\u30da\u30fc\u30b8<\/span><\/h3>\r\n

\u516c\u5f0f\u30da\u30fc\u30b8:\u00a0<\/span>http:\/\/www.quantum-espresso.org<\/a>
\r\nMateriApps:\u00a0<\/span>https:\/\/ma.issp.u-tokyo.ac.jp\/app\/720<\/a><\/p>\r\n

\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u6e08\u6700\u65b0\u30d0\u30fc\u30b8\u30e7\u30f3<\/span><\/h3>\r\n

2023\/5\/22 \u73fe\u5728\u3001\u4ee5\u4e0b\u306e\u30d0\u30fc\u30b8\u30e7\u30f3\u304c\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/span>
\r\n\u30b7\u30b9\u30c6\u30e0B: 6.7, 6.8, 7.0, 7.1, 7.2(\u30c7\u30d5\u30a9\u30eb\u30c8)<\/span>
\r\n<\/p>\r\n

\u7269\u6027\u7814\u30b9\u30d1\u30b3\u30f3\u3067\u306e\u5229\u7528\u65b9\u6cd5<\/span><\/h3>\r\n

\u4ee5\u4e0b\u3001$MA_ROOT<\/code>\u306f\u6b21\u306e\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u306b\u7f6e\u304d\u63db\u3048\u3066\u304f\u3060\u3055\u3044\u3002<\/span>
\r\n\u30b7\u30b9\u30c6\u30e0B: \/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5<\/code><\/span>
\r\n<\/p>\r\n

\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u5834\u6240<\/span><\/p>\r\n

\r\n
$MA_ROOT\/espresso<\/span><\/code><\/pre>\r\n<\/div>\r\n
\u5b9f\u884c\u30d5\u30a1\u30a4\u30eb\u306e\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u5834\u6240<\/span><\/p>\r\n
\r\n
$MA_ROOT\/espresso\/espresso-6.6-1\/bin<\/span><\/code><\/pre>\r\n<\/div>\r\n
(*) \u30d3\u30eb\u30c9\u6642\u306e\u30aa\u30d7\u30b7\u30e7\u30f3\u7b49\u306f<\/span><\/p>\r\n
\r\n
$ less $MA_ROOT\/espresso\/log<\/span><\/code><\/pre>\r\n<\/div>\r\n
\u3067\u78ba\u8a8d\u3067\u304d\u307e\u3059\u3002<\/span><\/p>\r\n
\u30b5\u30f3\u30d7\u30eb\u30b9\u30af\u30ea\u30d7\u30c8\u306e\u5834\u6240<\/span><\/h4>\r\n
\u30b5\u30f3\u30d7\u30eb\u30b9\u30af\u30ea\u30d7\u30c8\u306f\u4ee5\u4e0b\u306e\u30d5\u30a9\u30eb\u30c0\u5185\u306b\u3042\u308a\u307e\u3059\u3002<\/span><\/p>\r\n
\r\n
$MA_ROOT\/espresso\/sample_script\/espresso.sh<\/span><\/code><\/pre>\r\n<\/div>\r\n
\u306a\u304a\u3001\u30d7\u30ea\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u305fQuantum Espresso\u3092\u4f7f\u7528\u3057\u305f\u3044\u5834\u5408\u306b\u306f\u3001<\/span><\/p>\r\n
\r\n
$ source $MA_ROOT\/espresso\/espressovars.sh<\/span><\/code><\/pre>\r\n<\/div>\r\n
\u3092\u5b9f\u884c\u3059\u308b\u3053\u3068\u3067\u3001\u30d7\u30ea\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u3055\u308c\u3066\u3044\u308b\u6700\u65b0\u7248\u306eQuantum Espresso\u306e<\/span>\u74b0\u5883\u5909\u6570\u7b49\u306e\u8a2d\u5b9a\u304c\u884c\u308f\u308c\u307e\u3059\u3002
\r\n\u30d0\u30fc\u30b8\u30e7\u30f3\u3092\u6307\u5b9a\u3057\u305f\u3044\u5834\u5408\u306b\u306f\u3001espressovars-x.y.z.sh<\/code> (x.y.z\u306f\u30d0\u30fc\u30b8\u30e7\u30f3\u756a\u53f7)\u3092\u5b9f\u884c\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>","protected":false},"excerpt":{"rendered":"Quantum ESPRESSO \u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u6cd5\u3068\u5e73\u9762\u6ce2\u57fa\u5e95\u3092\u7528\u3044\u305f\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u30e9\u30a4\u30d6\u30e9\u30ea\u3002\u5e83\u7bc4\u306a\u7269\u7406\u7cfb\u306b\u5bfe\u3057\u3066\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5\u306b\u57fa\u3065\u304f\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\u3092\u9ad8\u7cbe\u5ea6\u3067\u884c\u3046\u3053\u3068\u304c\u3067\u304d\u308b\u3002\u57fa\u672c\u30d7\u30ed\u30b0\u30e9\u30e0\u306e\u307b\u304b\u306b\u591a\u6570\u306e\u30b3\u30a2\u30d1\u30c3\u30b1\u30fc\u30b8\u30fb […]","protected":false},"author":1,"featured_media":0,"parent":12,"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=3169","footnotes":""},"class_list":["post-3169","page","type-page","status-publish","hentry","ja"],"acf":[],"_links":{"self":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/3169","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\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/comments?post=3169"}],"version-history":[{"count":15,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/3169\/revisions"}],"predecessor-version":[{"id":6142,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/3169\/revisions\/6142"}],"up":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/12"}],"wp:attachment":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/media?parent=3169"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}