Installation †

Let us suppose we are going to use Quantum-ESPRESSO 6.2.1 (if you would like to use the WEST code, use Quantum-ESPRESSO 6.1). See the link page how to compile Quantum-ESPRESSO on sekirei@ISSP, UTokyo. See this link page how to compile QE on smith@Morikawa Group. How to compile QE on Mac is described in this page

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
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Download †

Download qe-6.2.1 from gitlab and move it to the source directory (in the current example, $(HOME)/QE/src) or perform

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.2.1/q-e-qe-6.2.1.tar.gz
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Configure †

Expand the source code, e.g.,

$ gzip -dc q-e-qe-6.2.1.tar.gz | tar xf -

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
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build †

Usually, we execute

$ ./configure

and edit make.inc and set the appropriate options. or execute the following:

$ 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

If you like to perform phonon calculations do

make ph

To install West, follow the instruction given in this page (note the link is for the latest one).

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Obtaining pseudopotentials †

One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found.

Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory.

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Other resources †

  • To be added
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