[gpaw-users] get_all_electron_ldos in lcao

[Ask Hjorth Larsen]

Hi

2012/11/15 Torsten Hahn <torstenhahn at fastmail.fm>:
> Hi,
>
> is there a way for LCAO-mode calculations to use the get_all_electron_ldos function?
>
> If you give the function-argument wf_k other than 'None', the functions fails (see. pDOS example on the GPAW-Website) due to the fact that kpt.psit_nG is not set in LCAO mode?
>
> Is there a workaround ?
>
> Best regards,
> Torsten.
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That's not implemented I'm afraid.

The best way to calculate PDOS with LCAO is to use the orbitals
directly.  The advantage is that you project onto something complete
*and* take the non-orthogonality into account.  This makes it the only
quantitiative PDOS.  Its disadvantage is that it hasn't been
implemented either, but I claim to have an almost finished version
lying around somewhere, if some day someone expresses sufficient
interest.

Regards
Ask