- 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 on a genetic platform, say, a Linux-based computer.
Use Quantum-ESPRESSO 6.1, if you want to use the [[WEST>http://www.west-code.org/]] code.
#Contents
** Prep [#i3520938]
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]
** Configuration [#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 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>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).
**Specific platforms [#wb50693b]
** Environmental setting [#p1f2c7dc]
To use tools included in QE, add the command search path in ``~/.bashrc`` as:
PATH=${PATH}:${HOME}/QE/src/qe-6.6/bin:${HOME}/QE/src/qe-6.6/PW/tools
**Information for specific platforms [#wb50693b]
- [[Smith>QE_tutorial/install_smith]]@Morikawa group
- [[Sb100>QE_tutorial/install_sb100]]@Morikawa group
- [[SQUID>QE_tutorial/install_squid]]@Cybermedia Center, Osaka University
- [[Laurel>QE_tutorial/install_laurel]]@IIMC, Kyoto University
- [[Sekirei>QE_tutorial/install_ISSP]]@ISSP
- [[Ohtaka>QE_tutorial/install_ohtaka_ISSP]]@ISSP
- [[Ohtaka>QE_tutorial/install_ohtaka]]@ISSP
- [[Mac>QE_tutorial/install_mac]]