[CP2K:79] GAPW pressure, stress tensor, etc.

Juerg Hutter hut... at pci.uzh.ch
Thu May 24 08:55:50 CEST 2007


Hi

> Is the pressure and stress tensor for the GAPW method working?

No, there are certainly bugs.

>
> Will the GAPW method work with the existing potentials and basis sets?
>

Yes and no. Your question isn't precise enough. GAPW can be used
with the same combination of pseudopotentials and basis sets as GPW.
The hope would be that the overhead of the more complicated method
can be compensated by a lower plane wave cutoff.
If you want to use GAPW for all-electron calculations you will need
of course different basis sets (and the trivial ALLELECTRON potentials).
However, you can use any standard basis set from quantum chemistry.

regards

Juerg Hutter



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