# 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

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 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 completions


This will append a line like this:

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


to your ~/.bashrc.