[Wien] Electron doping in WIEN2k

[hamid salehi]

Dear sir
SrFe2O4 Cubic

ROTDEF   -   no symmetry operatio found
ROTDEF   -   for jatom index 12
ROTDEF   -   atomposition of jatom
                  0.4972000      0.2018000       0.3477000
ROTDEF   -   atomposition of index
                  0.507000        0.2225000       0.8912000
What this mean??
Hamdollah Salehi
Dept of Physics
Shaid Chamran University
Ahwaz IRAN
faxs


--- On Tue, 1/10/12, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Subject: Re: [Wien] Electron doping in WIEN2k
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Date: Tuesday, January 10, 2012, 11:09 AM
> 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
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> -- 
> 
>                
>                
>        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> Vienna
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