第一原理分子動力学プログラム STATE Senri Wiki

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#author("2025-06-14T11:56:55+09:00","default:StatE","StatE")
#author("2025-06-14T12:04:24+09:00","default:StatE","StatE")
*Installation [#f60c9344]
#Contents
** PIMD + Quantum-ESPRESSO [#q782b6d1]
Here how to compile [[PIMD>https://ccse.jaea.go.jp/software/PIMD/index.en.html]] version 2.7.0 with the Quantum-ESPRESSO (QE) on ohtaka is described.
To use QE with PIMD, we are forced to use QE version 6.2.1 or 6.3.

Let us suppose the source code is located at
 ~/PIMD/src
In the home directory make the directory and change directory as
 $ mkdir -p PIMD/src/pimd-2.7.0
 $ cd PIMD/src/pimd-2.7.0
Then download the source code by typing
 $ wget https://ccse.jaea.go.jp/software/PIMD/download/pimd.2.7.0.tar
and untar it as
 $ tar xvf pimd.2.7.0.tar
Change directory to the lib/qe directory
 $ cd lib/qe
and get gzip'd source code (not tgz file!)
 $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.3.zip