Quantum ESPRESSO

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 website: http://www.quantum-espresso.org
MateriApps: https://ma.issp.u-tokyo.ac.jp/app/720

Installed versions済

The following versions are installed (2023/5/22):
SystemB: 6.7, 6.8, 7.0, 7.1, 7.2(default)

How to use QE on ISSP Supercomputer

Hereafter, please replace $MA_ROOTwith the following
SystemB: /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5

Installed place

$MA_ROOT/espresso

Executable files

$MA_ROOT/espresso/espresso-7.2-1/bin

(*) Compile options can be checked by using the install log file

$ less $MA_ROOT/espresso/espresso-7.2-1.log

Sample jobscript

A sample job script is available from

$MA_ROOT/espresso/sample_script/espresso.sh

The following command

$ source $MA_ROOT/espresso/espressovars.sh

sets the environment variable PATH properly to use the default version of QE.
If you want to fix the version of QE, please source espressovars-VERSION.sh instead of espressovars.sh.