Wannier90

Description

Wannier90 computes maximally-localised Wannier functions (MLWF) following the method of Marzari and Vanderbilt (MV). It can be used in conjunction with Abinit, Quantum ESPRESSO, PARATEC and BerkeleyGW to computer Wannier functions and a k-point interpolation of various quantities.

How to Access Wannier90

NERSC uses modules to manage access to software. To use the default version of Wannier90, type:

% module load wannier90

Using Wannier90 on Franklin and Hopper

There are two ways of running wannier90 on Franklin and Hopper: submitting a batch job, or running interactively in an interactive batch session.

Sample Batch Script for Wannnier90 on Franklin and Hopper

#PBS -N myjob 
#PBS -q debug
#PBS -l mppwidth=16
#PBS -l walltime=00:30:00
#PBS -j oe
#PBS -V 

cd $PBS_O_WORKDIR
module load wannier90 

aprun -n 16 wannier90.x >& test.log 

Then submit the job script using the qsub command, e.g., assuming the job script name is test_wannier90.pbs:

% qsub  test_wannier90.pbs 

Sample Interactive Batch Script for Wannier90 on Franklin and Hopper

To request an interactive batch session, issue the command (e.g., requesting 8 PEs):

% qsub  -I -V -q interactive -l mppwidth=8 

When the batch session is returned to you, issue the following commands:

%  cd  $PBS_O_WORKDIR  
%  module load  wannier90   
%  aprun  -n 16 wannier90.x >& test.log

Using Wannier90 on Carver

Wannier90 is coming soon to Carver. A sample batch script for Carver:

#PBS -l nodes=2:ppn=8,walltime=0:30:00
#PBS -N test
#PBS -j oe 
#PBS -q debug
#PBS -V

cd $PBS_O_WORKDIR 
module load wannier90 

mpirun -np 16 wannier90.x < test.files >& test.log

Documentation

Wannier90 Documentation

Compilation Instructions

Some advanced users may be interested in tweaking the Wannier90 build parameters and building Wannier90 themselves in their own directory. In order to aid in this process, and to provide a greater degree of transparency, the build instructions for the Wannier90 module are listed below. The following procedure was used to build Wannier90 on Hopper.

% module swap PrgEnv-pgi PrgEnv-gnu

% module swap gcc gcc/4.5.2

% cp /usr/common/usg/wannier90/1.2/Build/wannier90-1.2/make.sys make.sys

% make all

Availability