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• QE_tutorial/install_smith へ行く。
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* Installation [#vf44d4b7]
Here how to compile Quantum-ESPRESSO 6.3 on smith@Morikawa Group, Osaka University.

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 [#ka3fe950]
In the ${HOME}/QE/src directory, type
 $ git clone -b 'qe-6.3' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3
If "qe-6.3" is not specified, "q-e" is genearted.
** Configure and build [#ed2667f7]
Execute the following

 $ ./configure -enable-openmp=yes \
 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 [#p32fb7f1]
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.