* Installation [#kdaa06cf]
Here how to compile Quantum-ESPRESSO 6.6 on sb100@Morikawa Group, Osaka University.
First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:
intel/2013.0.080
intelmpi/4.1.0.024
To load the above modules, add the following in ${HOME}/.bashrc:
module load intel/2013.0.080
module load intelmpi/4.1.0.024
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 [#xa889085]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.6
If "qe-6.6" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2
and untar
$ tar jxf q-e-qe-6.6.tar.bz2
$ mv q-e-qe-6.6 qe-6.6
** Configure and build [#u721ccac]
*** QE [#naab0dcb]
In qe-6.6, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI' LAPACK_LIBS='-mkl=parallel' ./configure --enable-openmp
Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc"
-I$(MKLROOT)/include/fftw
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
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