wannier90

Introduction

WANNIER90 is a program which computes maximally localized Wannier functions, for solving the electronic structure of periodic materials.

The results of WANNIER90 can be used as input to the postprocessing program POSTW90, which can calculate various properties. WANNIER90 runs in serial mode, but the postprocessing program POSTW90 can be run in parallel using MPI.

The project web site is: http://www.wannier.org/ .

Reference:

  1. A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt, N. Marzari,
    An updated version of wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions,
    Computer Physics Communications,
    Volume 185, page 2309, 2014.

Availability

Version 2.0.1 of WANNIER90 is installed on the ARC clusters DragonsTooth and NewRiver.

Usage:

WANNIER90 requires that several modules be loaded before it can be run. One version of the appropriate commands for use on NewRiver is:

module purge
module load gcc/5.2.0
module load atlas/3.11.36
module load openmpi/1.10.2
module load wannier90/2.0.1 

after which, the program can be run by a command like:

      wannier90.x inputfile

Examples

Here is an example batch script which uses WANNIER90 for a problem involving gallium arsenide, for which input files are used, gaas.amn, gaas.mmn, and gaas.win.

#! /bin/bash
#PBS -l walltime=00:05:00
#PBS -l nodes=1:ppn=1
#PBS -W group_list=newriver
#PBS -q open_q
#PBS -j oe

cd $PBS_O_WORKDIR

module purge
module load gcc/5.2.0
module load atlas/3.11.36
module load openmpi/1.10.2
module load wannier90/2.0.1 

wannier90.x gaas

A complete set of files to carry out a similar example calculation are available in a tar file