Installation †

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
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Obtaining the code †

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.

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Configure and build †

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
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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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