[Wien] Charged cell

[Peter Blaha]

No idea anymore.

Please remember: in WIEN2k_12 there are problems with mBJ and FFTWpack 
subroutines as was mentioned in several threads on the mailing list.
Wien2k_13 has solved such problems.

On 09/23/2013 02:54 AM, Kamil Klier wrote:
> Dear Prof. Blaha,
>
> In your below cited reply to a Wien2k user's question about mBJ in
> charged cells, you indicated no problem as exemplified on Al in Si
> supercell.
>
> Would you be able to recall how the cell was charged? Removing one
> electron in case.in2 and compensating by background charge -1.0 in
> case.inm, or the other way round: adding one electron in case.in2 and
> compensating by +1.0 in case.inm?
>
> Thanks ahead,
>
> Kamil Klier
>
>
> Peter Blaha Fri, 15 Apr 2011 13:33:30 +0200
>
> I cannot verify your problem.
>
> I've created a small Si supercell with one Al atom and charged it.
>
> mBJ runs smoothly also for charged cells, there is (to my knowledge) no
> limitation..
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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