[Wien] Electron doping in WIEN2k

[hamid salehi]

Hello ; I am  I'm working on a SrFe2O4 Cubic
and  follows,Error 
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??

  So please how to solve this problem and thank you in advance
cordially salehi
Hamdollah Salehi
Dept of Physics
Shaid Chamran University
Ahwaz IRAN
faxs


--- On Tue, 1/10/12, hamid salehi <salehihamid at yahoo.com> wrote:

> From: hamid salehi <salehihamid at yahoo.com>
> 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, 11:11 PM
> 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
> > Phone: +43-1-58801-165300         
> >    FAX: +43-1-58801-165982
> > Email: blaha at theochem.tuwien.ac.at 
> >   WWW: http://info.tuwien.ac.at/theochem/
> >
> --------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>