{"id":6139,"date":"2024-04-26T11:03:39","date_gmt":"2024-04-26T02:03:39","guid":{"rendered":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/?page_id=6139"},"modified":"2024-04-26T11:04:45","modified_gmt":"2024-04-26T02:04:45","slug":"quantum-espresso_guide","status":"publish","type":"page","link":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/en\/system\/quantum-espresso_guide","title":{"rendered":"Quantum ESPRESSO"},"content":{"rendered":"<h2>Quantum ESPRESSO<\/h2>\r\n<p><span>Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing.<\/span><\/p>\r\n<h3 class=\"mb30\"><span>Websites<\/span><\/h3>\r\n<p><span>Official website: <\/span><a href=\"http:\/\/www.quantum-espresso.org\/\" target=\"_blank\" rel=\"nofollow noopener\">http:\/\/www.quantum-espresso.org<\/a><br \/>\r\n<span>MateriApps:\u00a0<\/span><a href=\"https:\/\/ma.issp.u-tokyo.ac.jp\/app\/720\" target=\"_blank\" rel=\"nofollow noopener\">https:\/\/ma.issp.u-tokyo.ac.jp\/app\/720<\/a><\/p>\r\n<h3 class=\"mb30\"><span>Installed versions\u6e08<\/span><\/h3>\r\n<p><span>The following versions are installed (2023\/5\/22):<\/span><br \/>\r\n<span>SystemB: 6.7, 6.8, 7.0, 7.1, 7.2(default)<\/span><br \/>\r\n<!--<span>\u30b7\u30b9\u30c6\u30e0C: 7.1, 7.2(\u30c7\u30d5\u30a9\u30eb\u30c8)<\/span>--><\/p>\r\n<h3 class=\"mb30\"><span>How to use QE on ISSP Supercomputer<\/span><\/h3>\r\n<p><span>Hereafter, please replace <code>$MA_ROOT<\/code>with the following<\/span><br \/>\r\n<span>SystemB: <code>\/home\/issp\/materiapps\/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5<\/code><\/span><br \/>\r\n<!--<span>\u30b7\u30b9\u30c6\u30e0C: <code>\/home\/issp\/materiapps\/PrgEnv-intel_8.3.3<\/code><\/span>--><\/p>\r\n<p><span>Installed place<\/span><\/p>\r\n<div class=\"hcb_wrap\">\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code><span>$MA_ROOT\/espresso<\/span><\/code><\/pre>\r\n<\/div>\r\n<p><span>Executable files<\/span><\/p>\r\n<div class=\"hcb_wrap\">\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code><span>$MA_ROOT\/espresso\/espresso-7.2-1\/bin<\/span><\/code><\/pre>\r\n<\/div>\r\n<p><span>(*) Compile options can be checked by using the install log file<\/span><\/p>\r\n<div class=\"hcb_wrap\">\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code><span>$ less $MA_ROOT\/espresso\/espresso-7.2-1.log<\/span><\/code><\/pre>\r\n<\/div>\r\n<h4 class=\"mb30\"><span>Sample jobscript<\/span><\/h4>\r\n<p><span>A sample job script is available from<\/span><\/p>\r\n<div class=\"hcb_wrap\">\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code><span>$MA_ROOT\/espresso\/sample_script\/espresso.sh<\/span><\/code><\/pre>\r\n<\/div>\r\n<p><span>The following command<\/span><\/p>\r\n<div class=\"hcb_wrap\">\r\n<pre class=\"prism undefined-numbers lang-bash\" data-lang=\"Bash\"><code><span>$ source $MA_ROOT\/espresso\/espressovars.sh<\/span><\/code><\/pre>\r\n<\/div>\r\n<p>sets the environment variable <code>PATH<\/code> properly to use the default version of QE.<br \/>\r\nIf you want to fix the version of QE, please source <code>espressovars-VERSION.sh<\/code> instead of <code>espressovars.sh<\/code>.<\/p>","protected":false},"excerpt":{"rendered":"Quantum ESPRESSO Open-source program for first-principles calculation based on pseudo-potential and plane-wave basis. This package performs electronic-state calculation with high accuracy based on density functional theory. In addition to basic-set programs, many core-packages and plugins are included. This package can be utilized for academic research and industrial development, and also supports parallel computing. Websites Official [&hellip;]","protected":false},"author":19,"featured_media":0,"parent":4479,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_acf_changed":false,"_locale":"en_US","_original_post":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/?page_id=3169","footnotes":""},"class_list":["post-6139","page","type-page","status-publish","hentry","en-US"],"acf":[],"_links":{"self":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/6139","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\/19"}],"replies":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/comments?post=6139"}],"version-history":[{"count":2,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/6139\/revisions"}],"predecessor-version":[{"id":6141,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/6139\/revisions\/6141"}],"up":[{"embeddable":true,"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/pages\/4479"}],"wp:attachment":[{"href":"https:\/\/mdcl.issp.u-tokyo.ac.jp\/scc\/wp-json\/wp\/v2\/media?parent=6139"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}