[Wannier] MLWFs convergence

[Arash Mostofi]

Dear Barak,

The number of projections should equal the number of WFs that you are 
trying to localize. "N:sp2" will put three sp2-like orbitals at each N 
atom centre, giving a total of 48 MLWFs for your 16 atom system.

Note that the distribution does come with a number of tutorial examples 
(see /doc/tutorial.pdf).

Best wishes,

Arash


--
Dr Arash A Mostofi
Departments of Materials and Physics
Deputy Director, CDT on Theory and Simulation of Materials
Imperial College London, London SW7 2AZ, UK
+44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi

On 06/02/2013 16:31, Barak Hirshberg wrote:
> Dear Arash,
>
> Thank you very much for your kind and fast reply.
> I started my calculations with a random initial guess.
> Is there a specific initial guess you would suggest trying?
>
> For some reason (and my lack of understanding is probably due to me
> being a total newbie) trying this:
>
> start projections
> N:sp2
> end projections
>
> results in a "Too many projections" error.
>
> All the best,
>
> Barak Hirshberg
>
>
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