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.. _tools:
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
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