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