Download and Install

Download

Download version 6.7 of Quantum-ESPRESSO.

wget https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz

小技巧

One should also download the thermo_pw version 1.4.1 and Wannier90 version 3.1.0 codes

Compile

小技巧

Before compile Quantum-ESPRESSO package, one should compile the libbeef, libxc_4.3.4 and hdf5_1.12.0

preparation

Unpack qe-6.7-ReleasePack

tar zxvf qe-6.7-ReleasePack.tgz && cd qe-6.7/test-suite

Edit the check_pseudo.sh file as follows

#!/bin/bash
#
# Copyright (C) 2001-2016 Quantum ESPRESSO group
#
# This program is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 2
# of the License. See the file 'License' in the root directory
# of the present distribution.

if test "`which curl`" = "" ; then
   if test "`which wget`" = "" ; then
      echo "### wget or curl not found: will not be able to download missing PP ###"
   else
      DOWNLOADER="wget -O"
      echo "wget found"
   fi
else
   DOWNLOADER="curl -o"
   echo "curl found"
fi

inputs=`find $1* -type f -name "*.in" -not -name "test.*" -not -name "benchmark.*"`
pp_files=`for x in ${inputs}; do grep UPF ${x} | awk '{print $3}'; done`

for pp_file in ${pp_files} ; do
if ! test -f ${ESPRESSO_PSEUDO}/${pp_file} ; then
    echo -n "Downloading ${pp_file} to ${ESPRESSO_PSEUDO} ... "
    ${DOWNLOADER} ${ESPRESSO_PSEUDO}/${pp_file} ${NETWORK_PSEUDO}/${pp_file} 2> /dev/null
    if test $? != 0 ; then
        echo "Download of" ${pp_file} "FAILED, do it manually -- Testing aborted!"
        exit -1
    else
        echo "done."
    fi
else
    echo "No need to download ${pp_file}."
fi
done

Download the pseudopotentials

make pseudo

Unpack the thermo_pw and move it into Quantum-ESPRESSO main direction

tar zxvf thermo_pw.1.4.1.tar.gz && mv thermo_pw qe-6.7

Rename the Wannier90 code and move it into Quantum-ESPRESSO

mv wannier90-3.1.0.tar.gz v3.1.0 && mv v3.1.0 qe-6.7/archive/

Compile Quantum-ESPRESSO

Create configure file compile.sh

./configure MPIF90=mpiifort CC=mpiicc F90=ifort F77=mpiifort -enable-parallel \
        --with-libxc=yes \
        --with-libxc-prefix=/opt/software/libxc-4.3.4/bin \
        --with-libxc-include=/opt/software/libxc-4.3.4/bin/include \
        --with-scalapack=intel \
        --with-hdf5=yes \
        --with-hdf5-libs=/opt/software/hdf5-1.12.0_intelmpi/hdf5-1.12.0/hdf5/lib \
        --with-hdf5-include=/opt/software/hdf5-1.12.0_intelmpi/hdf5-1.12.0/hdf5/include \
        --with-libbeef=yes \
        --with-libbeef-prefix=/opt/software/libbeef/build/lib

configure Quantum-ESPRESSO

bash compile.sh

Edit the make.inc file

DFLAGS         =  -D__DFTI -D__LIBXC -D__MPI -D__SCALAPACK -D__NOBEEF
FFLAGS         = -O3 -assume byterecl -g -traceback -xhost
LD_LIBS        = -L/opt/software/libxc-4.3.4/bin/lib -lxcf03 -lxc
BLAS_LIBS      =   -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl
LAPACK_LIBS    = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl
SCALAPACK_LIBS = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl
FFT_LIBS       = -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl
HDF5_LIBS = -L/opt/software/hdf5-1.12.0_intelmpi/hdf5-1.12.0/hdf5/lib -lhdf5
MPI_LIBS       = -L/opt/intel/impi/2019.9.304/intel64/lib -lmpi
BEEF_LIBS      = /opt/software/libbeef/build/lib/libbeef.a
BEEF_LIBS_SWITCH = internal
LIBXC_LIBS     = -L/opt/software/libxc-4.3.4/bin/lib -lxcf03 -lxc

compile Quantum-ESPRESSO

pp=4
make -j $pp pw && make -j $pp ph && make -j $pp hp && make -j $pp pwcond && make -j $pp neb \
    && make -j $pp pp && make -j $pp cp && make -j $pp tddfpt && make -j $pp gwl \
    && make -j $pp ld1 && make -j $pp xspectra && make -j $pp couple && make epw

cd thermo_pw && make join_qe && cd ../ && make thermo_pw

test Quantum-ESPRESSO

cd test-suite && make run-tests-parallel