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

[Jens Jørgen Mortensen]

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
> 
>