# 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

install-data

Install PAW datasets, pseudopotential or basis sets

## 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

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 distrubute 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.