1. Installation and basic settings

• CLUPAN is available for LINUX and Mac.

• Language : C++

• Licence : GPL v2

• Multi thread calculations using OPENMP

• If you find any bugs, contact Atsuto Seko by e-mail, seko at cms.mtl.kyoto-u.ac.jp.

• If you use CLUPAN for publishing academic papers, cite the paper of [CE1] .

1.1. Required libraries

• BOOST C++ libraries (http://www.boost.org)

• GSL (GNU Scientific Library, http://www.gnu.org/software/gsl)

• Spglib (written by Atsushi Togo, http://sourceforge.net/projects/spglib)

On ubuntu OS, BOOST and GSL can be installed using apt.

aptitude install libboost-dev libgsl0-dev

And OPENMP are required for multi-thread calculations.

1.2. Basic settings

• In order to change stacksize, type the following command in case of zsh

  ulimit -s unlimited
  

• If you use any codes for DFT calculations except for VASP code, you need to modify input files for structure to CLUPAN structure format.

• The number of threads for multi-thread calculations can be changed by setting the environment variable OMP_NUM_THREADS. In case of bash or zsh, type the following command

  export OMP_NUM_THREADS=2