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.
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
#!/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
#or srun -n 28 wannier90.x >& out.log
e.g., assume the job script name is name-job.sh:
% sbatch name-job.sh
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.
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.