* Installation [#z89c70b5]
Here how to compile Quantum-ESPRESSO 6.6 on smith@Morikawa Group, Osaka University.
First of all, make sure that the modules are loaded properly.
In this tutorial, the following modules are used:
intel/2020.2.254
intelmpi/2020.2.254
python/3.8
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 [#fbcc89d1]
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 [#w8f87487]
In qe-6.6, execute the following
$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp
The following option may be added to FFLAGS* in "make.inc"
-xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX
Then type
Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc"
-I$(MKLROOT)/include -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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