[Wien] How to subtract a particular orbital character from a valence electronic density?

[Elias Assmann]

On 07/22/2014 04:43 PM, Martin Gmitra wrote:
> The slab contains many electrons therefore wannierization might be
> rather difficult task (thanks to Ellias).

No problem if you do not want to use Wannier functions, but I have to 
question this statement.

It is true that wien2wannier (more precisely the main program ‘w2w’) can 
take awhile if there are many bands because it is not parallelized.  But 
there should be no basic problem; you just have to wait.

With Wannier90, again the computational cost increases of course, and 
things can get a little tricky for big / low-symmetry structures, but 
Wannier projections with “many” bands  are routinely done (you can find 
some examples of systems people treat in the archives of the Wannier90 
mailing list).

As always, if you have a complicated problem it may help to solve a 
simpler one first (e.g. do a Wannier projection for the corresponding 
bulk structure) and try to learn from that …

-- 
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology
<http://www.ifp.tuwien.ac.at/cms/>