- 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 [#dc488e5c]
Here how to compile Quantum-ESPRESSO 6.3 on "sekirei" (system B) of ISSP, The University of Tokyo is described.
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 [#jba73741]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.3' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3
** Configure and build [#u6682626]
Execute the following
$ ./configure -enable-openmp=yes --with-elpa \
BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \
SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmpi' \
FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 \
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \
IFLAGS='-I../include -I ${MKLROOT}/include/fftw/'
and
$ sed -i 's/\-D__FFTW/\-D__FFTW3/g' make.inc
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
In the case of SternheimerGW type
$ make SternheimerGW
** Obtaining pseudopotentials [#b1cd7b4a]
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.