Description

From the Wannier90 home page: Wannier90 is an open-source code (released under GPLv2) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy.

Version

• 2.1.0

Authorized Users

• CIRCE account holders
• RRA account holders
• SC account holders

Platforms

• CIRCE cluster
• RRA cluster
• SC cluster

Modules

Wannier90 requires the following module file to run:

• apps/wannier90/2.1.0

• See Modules for more information.

Running Wannier90 on CIRCE/SC

The Wannier90 user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

• Note on CIRCE: Make sure to run your jobs from your $WORK directory!
• Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

Submitting a Job

Use a submit script like the following to run wannier90.x:

#!/bin/bash
#
#SBATCH --job-name=wannier90-test
#SBATCH --nodes=2
#SBATCH --ntasks=4
#SBATCH --mem-per-cpu=1024
#SBATCH --output=output.%j.wannier90-test
#SBATCH --time=06:00:00

#### SLURM 2 node wannier90.x test 
#### to run for 6 hour s
#### using 4 processor cores per node and 8 GB of memory

module purge
module add apps/wannier90/2.1.0

mpirun -np 8 wannier90.x [-pp] seedname

 

Next, be sure that you are in your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./wannier90-test.sh

• You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

• Stacks Home Page
  • http://www.wannier.org/
• Stacks User Manual
  • https://github.com/wannier-developers/wannier90/raw/v3.0.0/doc/compiled_docs/user_guide.pdf

Benchmarks, Known Tests, Examples, Tutorials, and Other Resources

• Wannier90 Tutorial
  • https://github.com/wannier-developers/wannier90/raw/v3.0.0/doc/compiled_docs/tutorial.pdf
• Wannier90 Examples (on CIRCE)
  • /apps/wannier90/2.1.0/examples

More Job Information

See the following for more detailed job submission information:

• SLURM User’s Guide
• Scheduling and Dispatch Policies
• Advanced Submit Techniques

Reporting Bugs

Report bugs with Wannier90 to the IT Help Desk: rc-help@usf.edu