第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 6.3 on smith@Morikawa Group, Osaka University.

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-6.3' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3

If "qe-6.3" is not specified, "q-e" is generated. One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.3.tar.bz2

and untar

$ tar jxf q-e-qe-6.3.tar.bz2
$ mv q-e-qe-6.3 qe-6.3

Configure and build †

In qe-6.3, execute the following

$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS=-lfftw3 SCALAPACK_LIBS='-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

$ 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

In the case of SternheimerGW type

$ make SternheimerGW

To install the latest version of the yambo, I did the following (there may be smarter way though...) Download the yambo tarball in the top directory of QE as

$ wget https://github.com/yambo-code/yambo/archive/4.4.0.tar.gz

and expand it

$ tar zxvf 4.4.0.tar.gz

then make a symbolic link as

$ ln -s yambo-4.4.0 YAMBO

and type

$ make yambo