第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 6.6 on ohtaka at ISSP, the University of Tokyo.

First of all, make sure that the modules are loaded properly. In this tutorial, the following modules are used:

intel_mkl/2020.2.254

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 †

QE †

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

Then add the following directory to 'IFLAGS' in 'make.inc' by hand

-I${MKLROOT}/include/fftw

(I hope I can figure out how to do this automatically when configuring...)

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

Yambo †

According to the makefile

$ make yambo

to build yambo, but it failed.

Alternatively, I build yambo as follows:
First, download the latest stable version of yambo:

$ wget https://github.com/yambo-code/yambo/archive/4.5.2.tar.gz

and untar

$ tar zxvf 4.5.2.tar.gz

(you may be able to download by using "git clone")

Go to the yambo directory

$ cd yambo-4.5.2

and configure:

$ ./configure \
--enable-mpi \
--enable-open-mp \
--with-blas-libs="-lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core" \
--with-lapack-libs="-lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core" \
--with-iotk-path="/home/ikutaro/QE/src/qe-6.6/iotk" \
--with-fft-libs="-lmkl_intel_lp64  -lmkl_intel_thread -lmkl_core" \
--with-fft-includedir="-I${MKLROOT}/include -I${MKLROOT}/include/fftw" \
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64" \
--with-blacs-libs="-lmkl_blacs_intelmpi_lp64 -lmkl_blacs_intelmpi_lp64" \
PFC="mpiifort" \
FC="ifort" \
F77="ifort"

NOTE that even though scalapack and blacs are specified explicitly, the internal ones are built. By the same reason, prebuilt libxc is not used. (I hope to figure out why in near future).
Finally we are able to build yambo and tools as:

$ make yambo ypp a2y p2y

and the executables can be found in the bin/ directory.