[Wien] MBJ potential for charged cells ...

[Peter Blaha]

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..

Am 14.04.2011 19:29, schrieb Vladimir Timochevski:
> Dear WIEN2K experts,
>
> I would greatly appreciate your advice on the following subject.
> I am studying a magnetic impurity in silicon, and to get a correct band gap for Si matrix, I am trying to use MBJ potential. My impurity is ionic, and I need to do a charged cell
> calculation. With PBE everything works fine, but with MBJ lapw0 fails,calculating the gradients. It seems it does not really like the compensation charge in *.inm. As soon as I
> change the background charge from -2.0 to 0.0, lapw0 works well.
> Are there any principle limitations why MBJ fails with charged cells, or there is something else I am missing here?
> Thanks a lot in advance for your advices.
>
> Vladimir.
>
> ===========================================
> Dr. Vladimir Timoshevskii (Timochevski)
> Department of Physics, McGill University,
> 3600 rue University, Montreal, QC
> Canada H3A 2T8
> Tel: +1 (514) 396-8935
> Fax: +1 (514) 398-8434
> ===========================================
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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