[Wien] Electron doping in WIEN2k

[Peter Blaha]

Increase the value of NE in case.in2(c)   and put the corresponding background charge
of eg. +1 in case.inm.


Am 09.01.2012 21:31, schrieb Dima Vingurt:
> Dear users of WIEN2k,
> Can somebody explane how to perform calculations with electron doping i.e. how to add electrons beyond the Z numbers for atoms in the supercell?
> Dima Vingurt
>
>
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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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