* Installation [#v7a7b5f0]
Let us suppose we are going to use Quantum-ESPRESSO 6.2.1 (if you would like to use the [[WEST>http://www.west-code.org/]] code, use Quantum-ESPRESSO 6.1).
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
** Download [#q4b59cc9]
Download qe-6.2.1 from [[gitlab>https://gitlab.com/QEF/q-e/tags]] and move it to the source directory (in the current example, $(HOME)/QE/src).
** Configure [#k95e7c0e]
Expand the source code, e.g.,
$ gzip -c q-e-qe-6.2.1.tar.gz | tar xvf -
and get q-e-qe-6.2.1.
In the following this is renamed as
$mv q-e-qe-6.2.1 qe-6.2.1
** build [#t45856ab]
Usually, we execute
./configure
and edit make.inc. For convenience, I prepare a script ("run_configure.sh"), which looks like
#!/bin/sh
MPIF90=mpiifort \
DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' \
FFT_LIBS=-lfftw3 \
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' \
./configure --enable-openmp
This is valid for our PC cluster, but can be applicable to other platform. If no error is issued, build pw by typing
make pw
Ohter programs can be found by just typing
make
I usually build PW as well as PP by typing
make pw pp
** Download (pseudopotential) [#p096e953]
One also needs pseudopotentials for the calculations. Here is a list of sites for the pseudopotentials
- [[SG15 ONCV>http://www.quantum-simulation.org/potentials/sg15_oncv/]] and [[Pseudo Dojo>http://www.pseudo-dojo.org/]] (normconserving)
- [[GBRV pseudopotentials>https://www.physics.rutgers.edu/gbrv/]]
- [[Quantum-ESPRESSO pseudopotentail page>https://www.quantum-espresso.org/pseudopotentials]]~
([[pslibrary>https://dalcorso.github.io/pslibrary/]] is recommended and indeed accurate, but large cutoff energy is necessary in many cases)
Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory.
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