• 追加された行はこの色です。
  • 削除された行はこの色です。
* 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).
See the [[link page>QE_tutorial/install_ISSP]] how to compile Quantum-ESPRESSO on sekirei@ISSP, UTokyo. See this [[link page>QE_tutorial/install_smith]] how to compile QE on smith@Morikawa Group.
See the [[link page>QE_tutorial/install_ISSP]] how to compile Quantum-ESPRESSO on sekirei@ISSP, UTokyo. See this [[link page>QE_tutorial/install_smith]] how to compile QE on smith@Morikawa Group. How to compile QE on Mac is described in [[this page>QE_tutorial/install_mac]]

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) or perform

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

** Configure [#k95e7c0e]
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


** 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
If you like to perform phonon calculations do
 make ph
To install [[West>http://www.west-code.org]], follow the instruction given in this [[page>http://www.west-code.org/doc/West/latest/installation.html#installation]] (note the link is for the latest one).
** Obtaining pseudopotentials [#p096e953]
One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found.
- [[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/]] (ultrasoft)
- [[Quantum-ESPRESSO pseudopotential 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)
- [[OPIUM>http://opium.sourceforge.net/]] (normconserving)
- [[NNIN/C Pseudopotential Virtual Vault>http://nninc.cnf.cornell.edu/]]

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