Wannier90

Description

Wannier90 is a tool for obtaining maximally-localised Wannier functions.

User instructions

Wannier90 is available for both gcc and intel compiler families via the module system:

$ module load wannier90/2.1.0

Loading the module adds wannier90.x and related programs to your $PATH and libwannier.a (for using Wannier90 functionality in your own programs) to your $LD_LIBRARY_PATH.

Documentation, papers, tutorials and an email list are all available from http://www.wannier.org.

There is extensive local knowledge: Arash Mostofi is one of the main authors.

License

GNU General Public License.

Admin notes

I chose to install the package as an MPI module although only the postw90 tool actually runs in parallel.

I copied config/make.inc.ifort to make.inc and set the following:

F90 = ifort
COMMS=mpi
MPIF90=mpif90
FCOPTS=-O2
LDOPTS=-O2
LIBS   = -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread

$ ml intel mkl openmpi
$ make all w90pov w90vdw

And similarly for the gcc compiled version with the second mkl lib changing to ‘-lmkl_gf_lp64’.