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Installation †

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 †

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 †

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