第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile yambo with pw.x of Quantum-ESPRESSO (version 6.6) on Laurel 2 at Institute for Information Management and Communication, Kyoto University.

First of all, make sure that the modules are loaded properly.

Following modules are explicitly loaded:

intel/2021.1.1
impi/2021.1.1

In ~/.bashrc, the following lines are added:

module load intel/2021.1.1
module load impi/2021.1.1

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 †

pw.x †

In qe-6.6, execute the following:

$ ./configure MPIF90=mpiifort CC=icc DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' FFT_LIBS='-lfftw3' --enable-openmp 

To use BEEF(-vdW) functional, "-Duse_beef" should be added to the CPP option in "make.inc as

MANUAL_DFLAGS  = -Duse_beef

Then type

$ make pw

Type

$ make

without arguments to show a list of options. NOTE: This does now work for YAMBO.