[gpaw-users] PDOS with LCAO

[Silvio a Beccara]

Dear Ask,

I would be interested in having the PDOS with LCAO, too. I would use it to
calculate overlap matrices.
Best

Silvio



>
> 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
>
>
> ------------------------------
>
> Message: 2
> Date: Thu, 15 Nov 2012 14:31:51 +0100
> From: Torsten Hahn <torstenhahn at fastmail.fm>
> Subject: Re: [gpaw-users] get_all_electron_ldos in lcao
> To: Ask Hjorth Larsen <asklarsen at gmail.com>
> Cc: gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
> Message-ID: <EA094016-2088-424C-944F-0242047446AF at fastmail.fm>
> Content-Type: text/plain; charset=windows-1252
>
> 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.
> >> _______________________________________________
> >> gpaw-users mailing list
> >> gpaw-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
> > 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.
>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 16 Nov 2012 11:52:01 +0100
> From: Torsten Hahn <torstenhahn at fastmail.fm>
> Subject: Re: [gpaw-users] get parallel hamiltonian
> To: Ask Hjorth Larsen <asklarsen at gmail.com>
> Cc: gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
> Message-ID: <943B1B81-9B5B-4E5F-852B-D24E205EE90F at fastmail.fm>
> Content-Type: text/plain; charset=us-ascii
>
>
> Am 26.10.2012 um 23:38 schrieb Ask Hjorth Larsen <asklarsen at gmail.com>:
>
> > 2012/10/26 Ask Hjorth Larsen <asklarsen at gmail.com>:
> > (...)
> >>
> >> For each s and k, do:
> >>
> >> Hfull_MM = calc.wfs.ksl.mmdescriptor.collect_on_master(H_MM)
> >>
> >> ksl is the "Kohn-Sham layout", representing the parallelization of KS
> states.
> >>
> >> mmdescriptor is a matrix descriptor (from gpaw/blacs.py) describing
> >> the blocked ("mm" rather than "MM") layout of the Hamiltonian.
> >>
> >> Regards
> >> Ask
> >
> > (I write this partially from memory so if something goes wrong, some
> > tinkering may be required)
>
>
> thx, it worked just fine.
>
>
>
>
> ------------------------------
>
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> End of gpaw-users Digest, Vol 34, Issue 12
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