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 …
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