[gpaw-users] get_all_electron_ldos in lcao

[Torsten Hahn]

Am 15.11.2012 um 12:31 schrieb Ask Hjorth Larsen <asklarsen at gmail.com>:

> 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

I express my interest now and i could also spend some time to test / debugging …

Regards,
Torsten.