Wannier90

General information

Wannier90, the computer program that calculates maximally-localised Wannier functions (MLWF) following the method of Marzari and Vanderbilt (MV). It can be also used in conjunction with several programs: Quantum ESPRESSO, Abinit and BerkeleyGW ..etc.. to computer Wannier functions and a k-point interpolation of various quantities.

Licensing

Wannier90 free for all users and released under the GNU General Public License.

How to run Wannier90

Before running Wannier90 jobs, please load the appropriate module environment first after login to one of our system (SuperMUC or Linux-Cluster) via:

 module load wannier90

Parallel execution on Linux-Cluster and SuperMUC-NG

Sample Batch script for Wannier90 :

With SLURM Linux-Cluster

SuperMUC-NG

#!/bin/bash
#SBATCH -o /home/cluster/<group>/<user>/mydir/cp2k.%j.out
#SBATCH -D /home/cluster/<group>/<user>/mydir
#SBATCH -J <job_name>
#SBATCH --clusters=cm2_tiny
#SBATCH --partition=cm2_tiny
SBATCH --nodes=1-1
#SBATCH --get-user-env
#SBATCH --cpus-per-task=28
#SBATCH --mail-type=end
#SBATCH --mail-user=<email_address>@<domain>
#SBATCH --export=NONE
#SBATCH --time=24:00:00
source /etc/profile.d/modules.sh
cd mydire <link to your data-set>  
module load wannier90
mpiexec -n 28 wannier90.x >& out.log

#or srun -n 28 wannier90.x >& out.log

#!/bin/bash 
# Job Name and Files (also --job-name) 
#SBATCH -J jobname
#Output and error (also --output, --error): 
#SBATCH -o ./%x.%j.out 
#SBATCH -e ./%x.%j.err 
#Initial working directory (also --chdir): 
#SBATCH -D ./
#Notification and type
#SBATCH --mail-type=END
#SBATCH --mail-user=insert_your_email_here
# Wall clock limit: 
#SBATCH --time=24:00:00
#SBATCH --no-requeue
#Setup of execution environment
#SBATCH --export=NONE 
#SBATCH --get-user-env
#SBATCH --account=insert your_projectID_here
#SBATCH --partition=insert test, micro, general, large or fat 
module load slurm_setup

cd $HOME/mydir
module load wannier90
mpiexec -n 160 wannier90.x >& out.log

Then submit the job script using sbatch (SLURM) or llsubmit (LoadLeveler) commands.

e.g., assume the job script name is name-job.sh:

% sbatch  name-job.sh

Documentation

After loading the appropriate module of CP2K, the directory below contain the CP2K documentation as it comes with the source code:

 % echo $WANNIER90_DOC

Please consult the Wannier90-webpage for more documentation.

Support

If you have any questions or problems with the installed version of Wannier90 on the different LRZ platforms, please don't hesitate to contact Dr. M. Allalen: allalen_at_lrz.de.