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* Installation [#qc4b25d5]
Here how to compile Quantum-ESPRESSO 6.8 on sb100@Morikawa Group, Osaka University.
_UNDER_CONSTRUCTION_
First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:
- intel/2021.2.0
- intelmpi/2021.2.0
To load the above modules, add the following in ${HOME}/.bashrc:
module load intel/2021.2.0
module load intelmpi/2021.2.0
Make sure that old settings for intel compiler are deleted/commented out.
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 [#of7953d3]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.8' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.8
** Configure and build [#a33828e3]
*** QE [#hf44c383]
In qe-6.8, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__DFTI -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' IFLAGS='-I$(TOPDIR)/include -I../include -I ${MKLROOT}/include/fftw/' ./configure --enable-openmp
In the qe-6.8 directory, execute the following.
In the case FFTW3 is used:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' IFLAGS='-I$(TOPDIR)/include -I../include -I ${MKLROOT}/include/fftw/' ./configure --enable-openmp
or in the case DFTI is used:
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__DFTI -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp
If you want to use BEEF(-vdW) functional, you may add "-Duse_beef" to the CPP option in "make.inc as
MANUAL_DFLAGS = -Duse_beef
See "make.inc" as attached to this page.
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