[gpaw-users] LDOS with non-orthogonal unit cells

[Jens Jørgen Mortensen]

On Mon, 2010-10-11 at 10:16 +0100, Andrew Logsdail wrote:
> Hi Jens,
> 
> Thank you for the reply.
> 
> I have used the PDOS, but am concerned that the results are only
> qualitative - as documented on the page you reference - and am
> interested in getting quantitative information as well, for which the
> LDOS is most suitable.
> 
> Any other suggestions or should I just bite the bullet and use an
> orthogonal cell?

I'm afraid that will not help.  The Wigner-Seitz LDOS code can't handle
PBCs - I guess you need that.  It shouldn't be hard to fix, but I don't
have time right now.

>  (Also while I have contact with you, could you confirm
> that GPAW calculates with hexagonal PBC conditions if defined, i.e. a
> rhmobic unit cell?

Yes, that seems to work quite well.

Jens Jørgen

> I have been searching for confirmation online, and
> though my calculations all seem to work it'd be nice to hear it from the
> authors mouth!)
> 
> With best wishes,
> 
> 
> Andy
> 
> On 11/10/10 08:53, Jens Jørgen Mortensen wrote:
> > On Tue, 2010-10-05 at 20:11 +0100, Andrew Logsdail wrote:
> >   
> >> Hi all,
> >>
> >> I hope you are all well - I am in need of some advice. I am still
> >> relatively new to GPAW and so please excuse any naivety...
> >>
> >> For my particular calculations, if I were to want the LDOS for specific
> >> atoms within a rhombic unit cell, does anyone have any recommendations
> >> for how this can be achieved?
> >>
> >> After initial failure with the Wigner Seitz LDOS I've trawled the code
> >> and literature and it seems I can only achieve it with an orthogonal
> >> unit cell - however as can be expected changing my unit cell alters the
> >> DOS for the system. Are there alternative methods?
> >>     
> > Have you tried to use atomic orbital DOS:
> >
> > https://wiki.fysik.dtu.dk/gpaw/documentation/pdos/pdos.html?highlight=ldos#atomic-orbital-pdos
> >   
> > Jens Jørgen
> >
> >   
> >> With regards,
> >>
> >>
> >> Andy
> >>
> >>
> >>     
> >   
>