#author("2023-05-24T11:52:50+09:00","default:StatE","StatE")
* Installation [#u826da25]
Here how to compile Quantum-ESPRESSO 7.0 on smith@Morikawa Group, Osaka University.
First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:
intel/2020.2.254
intelmpi/2020.2.254
python/3.8
To load the above modules, add the following in ${HOME}/.bashrc:
module load intel/2020.2.254
module load intelmpi/2020.2.254
module load python/3.8
Make sure that old settings for intel compiler are deleted/commented out.
Let us first make directories for source codes, pseudopotentials, and calculations for Quantum-ESPRESSO in the home directory, for e.g.
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#s23741b5]
In the ${HOME}/QE/src directory, type
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.2/q-e-qe-7.2.tar.bz2
and untar the archive as
$ tar bxf q-e-qe-7.2.tar.bz2
NOTE: for the latest version of QE, I decided not to use the git version of the source code, instead of the tar ball.
** Configure and build [#qc27ec56]
*** QE [#y6f0314b]
In q-e-qe-7.2, execute the following
$ ./configure MPIF90=mpiifort --enable-openmp --with-scalapack=intel
Then type
$ make pw
Other programs can be found by just typing
$ make
I usually build PW as well as PP by typing
$ make pw pp
If you like to perform phonon calculations do
$ make ph
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