Command line interface

GPAW has a command line tool called gpaw with the following sub-commands:

sub-command	description
help	Help for sub-command
run	Run calculation with GPAW
info	Show versions of GPAW and its dependencies
dos	Calculate (projected) density of states from gpw-file
gpw	Write summary of GPAW-restart file
completion	Add tab-completion for Bash
atom	Solve radial equation for an atom
python	Run GPAW’s parallel Python interpreter
sbatch	Submit a GPAW Python script via sbatch
dataset	Calculate density of states from gpw-file
symmetry	Analyse symmetry (and show IBZ k-points)
install-data	Install PAW datasets, pseudopotential or basis sets

Example:

$ gpaw info

Help

You can do:

$ gpaw --help
$ gpaw sub-command --help

to get help (or -h for short).

Other command-line tools

There are also CLI tools for:

description	module
analysing Point group symmetry representations	gpaw.point_groups
Isotropic and anisotropic hyperfine coupling paramters	gpaw.hyperfine
Finding all or some unocupied states	gpaw.fulldiag
Calculation of dipole matrix elements	gpaw.utilities.dipole
PAW-dataset convergence	gpaw.utilities.ekin
Electron-phonon coupling	gpaw.elph.gpts

Try:

$ python3 -m <module> --help

Finding all or some unocupied states

If you have a gpw-file containing the ground-state density for a plane-wave calculation, then you can set up the full \(H_{\mathbf{G}\mathbf{G}'}(\mathbf{k})\) and \(S_{\mathbf{G}\mathbf{G}'}(\mathbf{k})\) matrices in your plane-wave basis and use direct diagonalization to find all the eigenvalues and eigenstates in one step.

Usage:

$ python3 -m gpaw.fulldiag [options] <gpw-file>

Options:

-h, --help

Show this help message and exit

-n BANDS, --bands=BANDS

Number of bands to calculate. Defaults to all.

-s SCALAPACK, --scalapack=SCALAPACK

Number of cores to use for ScaLapack. Default is one.

-d, --dry-run

Just write out size of matrices.

Typpically, you will want to run this in parallel and distribute the matrices using ScaLapack:

$ gpaw -P 8 python -m gpaw.fulldiag abc.gpw --scalapack=8 ...

Bash completion

You can enable bash completion like this:

$ gpaw completion

This will append a line like this:

complete -o default -C /path/to/gpaw/gpaw/cli/complete.py gpaw

to your ~/.bashrc.