# Command-line tools¶

## 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: $ mpiexec gpaw-python -m gpaw.fulldiag abc.gpw --scalapack=8