[Wien] Requestion

[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??


Hamdollah Salehi
Dept of Physics
Shaid Chamran University
Ahwaz IRAN
faxs


--- On Mon, 1/16/12, 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: Monday, January 16, 2012, 11:16 PM
> 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/
> > >
> >
> --------------------------------------------------------------------------
> > > _______________________________________________
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