What is GPAW?
GPAW is a Python based program-package for first-principles electronic structure calculations. It is formulated within density-functional theory (DFT) combined with the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods, atom-centered basis-functions or plane-waves.
Some features of the software:
- Total energy calculations
- Geometry optimization
- Different boundary conditions (finite, wire, slab, bulk)
- Electron transport calculations
- X-Ray Absorption Spectroscopy (XAS)
- Scanning Tunneling Spectroscopy (STS)
- Excited state properties within time-dependent DFT
- Noncollinear spins on bulk
To know more about it, please visit official site GPAW.
GPAW environment can be set with the following module command:
module load gpaw
A small job can be run as serial by using python based interpreter gpaw-python as:
However, we strongly recommend to use batch script to run jobs on compute nodes. There one can submit jobs on both single and multiple nodes.
Submitting a job to SGE
A parallel job can be submitted on multiple nodes with script as:
#!/bin/csh #$ -M firstname.lastname@example.org # Email address for job notification #$ -m abe # Send mail when job begins, ends and aborts #$ -pe mpi-12 24 # Specify parallel environment and legal core size #$ -q long # Specify queue #$ -N job_name # Specify job name module load gpaw echo "Job Started at:" date mpiexec -n $NSLOTS gpaw-python input.py echo "Job Ended at:" date
A serial job can be submitted on a single node with the script as:
#!/bin/csh #$ -M email@example.com # Email address for job notification #$ -m abe # Send mail when job begins, ends and aborts #$ -pe smp 1 # Specify parallel environment and legal core size #$ -q long # Specify queue #$ -N job_name # Specify job name module load gpaw echo "Job Started at:" date gpaw-python input.py [or, mpiexec -n $NSLOTS gpaw-python input.py] echo "Job Ended at:" date
A few examples, including job-scripts and instructions of how to run them, tested on CRC resources are available at /opt/crc/gpaw/Examples. Please follow "README" file to run examples located at:
- Calculation of Bandstructure @ /opt/crc/gpaw/Examples/BandStructure_Ni
- Geometry optimization for bulk @ /opt/crc/gpaw/Examples/OptimizeGeometry_Benzene
- Optimize Heterostructure Geometry @ /opt/crc/gpaw/Examples/OptimizeGeometry_Heterostrucutre
More tutorials can be found at GPAW official site GPAW-tutorial.
See the official website: GPAW