[Wien] Requestion

[Laurence Marks]

Almost certainly you have a mistake in your atomic positions. Check
them using "x nn" and look at them using xcrygen or similar.

On Mon, Jan 16, 2012 at 1:49 PM, hamid salehi <salehihamid at yahoo.com> wrote:
> 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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>> > >
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>> >
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi