[Wien] A problem with symmetry-additional information

[Osama Yassin]

Dear Dr. Víctor Luaña and ​delamora

Thank you for your commenst.

I think these are not the issues. Wien2k can accept double perovskite like
Sr2FeMoO6. The problem is that when generating the structure it does not
accept the space group. I suspect something went wrong with w2web,
structgen or editor.

This problem happened after I set a package called exciting that can use an
internet browser as a gui interface (exciting at web) combined with a package
called eXist-db. I'm not sure they corrupted the w2web of the Wien2k or not.

I think it is a configuration problem but not related to Wien2k
programming!.

O A Yassin

On Thu, Oct 16, 2014 at 3:11 AM,
​​
delamora <delamora at unam.mx> wrote:

> O A Yassin
>     You do not describe the structure...
>     There is a cubic Sr2MnTiO6 in the ICDD there the Mn and Ti are
> occupying the same positions with 0.5 each.
>     What you can do is to make a supercel and put these two atoms in
> alternated positions.
>
> This is what I get for the cubic perovskite cell:
>
> F   LATTICE,NONEQUIV.ATOMS:  4 225_Fm-3m
> MODE OF CALC=RELA unit=ang
>  13.912170 13.912170 13.912170 90.000000 90.000000 90.000000
> ATOM   1: X=0.25000000 Y=0.25000000 Z=0.25000000
> ATOM   1:X= 0.75000000 Y=0.75000000 Z=0.75000000
> Sr         NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 38.0
> ATOM   2: X=0.00000000 Y=0.00000000 Z=0.00000000
> Ti         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 22.0
> ATOM   3: X=0.50000000 Y=0.00000000 Z=0.00000000
> Mn         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 25.0
> ATOM   4: X=0.00000000 Y=0.25000000 Z=0.00000000
> ATOM   4:X= 0.00000000 Y=0.75000000 Z=0.00000000
> ATOM   4:X= 0.75000000 Y=0.00000000 Z=0.00000000
> ATOM   4:X= 0.25000000 Y=0.00000000 Z=0.00000000
> ATOM   4:X= 0.00000000 Y=0.00000000 Z=0.25000000
> ATOM   4:X= 0.00000000 Y=0.00000000 Z=0.75000000
> O          NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  8.0
>
> ________________________________________
> De: wien-bounces at zeus.theochem.tuwien.ac.at <
> wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Víctor Luaña Cabal <
> victor at fluor.quimica.uniovi.es>
> Enviado: miércoles, 15 de octubre de 2014 05:13 p.m.
> Para: A Mailing list for WIEN2k users
> Asunto: Re: [Wien] A problem with symmetry
>
> On Thu, Oct 16, 2014 at 12:25:22AM +0300, Osama Yassin wrote:
> > In trying to generate the structure file of Sr2MnTiO6 in the space group
> > I4/m (No 87), the Sr and the O positions do not split. The message
> > "Splitting of equivalent positions not available.
> > To split you must select a lattice type"
> >
> > I suspect some is corrupted because it was working well with Wien2k 13
> and
> > 14.
> >
> > How do I recover this problem.
>
> There are several options, but there are years since I do not work with
> wien2k.
> In principle FP-LAPW techniques do not average the potentials from ions in
> fractional
> occupy positions so you have to replicate the cell and move the ions to
> the different cells. You can do a statistical treatment of the different
> posibilities. Hard but not imposible.
>
> Probably the wien2k current programmers have studied other possibilities.
>
> Regards,
>        Dr. Víctor Luaña
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-- 
*Osama          *
*Prof Dr Osama Ali Yassin *
*Professor of Solid State Physics and ICTP regular associate*
*Department of Physics, Faculty of Science*

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