Command line interface¶
GPAW has a command line tool called gpaw with the following subcommands:
subcommand 
description 

help 
Help for subcommand 
run 
Run calculation with GPAW 
info 
Show versions of GPAW and its dependencies 
dos 
Calculate (projected) density of states from gpwfile 
gpw 
Write summary of GPAWrestart file 
completion 
Add tabcompletion 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 gpwfile 
symmetry 
Analyse symmetry 
installdata 
Install PAW datasets, pseudopotential or basis sets 
Help¶
You can do:
$ gpaw help
$ gpaw subcommand help
to get help (or h
for short).
Other commandline tools¶
There are also CLI tools for:
description 
module 

analysing Point group symmetry representations 

Calculation of dipole matrix elements 

PAWdataset convergence 
Try:
$ python3 m <module> help
Finding all or some unocupied states¶
If you have a gpwfile containing the groundstate density for a planewave 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 planewave basis and use direct diagonalization to find all the eigenvalues and eigenstates in one step.
Usage:
$ python3 m gpaw.fulldiag [options] <gpwfile>
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, dryrun
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
.