[Wien] help doping while preserving symmetry

[Laurence Marks]

No, you cannot preserve symmetry -- think about it!

On Thu, Jun 29, 2017 at 8:47 AM, Chouaib AHMANI FERDI <
ahmaniferdichouaib at gmail.com> wrote:

> Hello Wien users,
>
> I would like to know if it can be possible to reduce the calculation time
> by preserving symmetry and replacing one atom of the non equivalent atoms
> with the doping atom. If possible, how ?
>
> ​The case structure is LiMn2O4 (space group : fd3m) and the doping atom is
> Ni which gives : LiNi0.5Mn1.5O4
>
> Faithfully,
>
>
> --
> AHMANI FERDI Chouaïb
> Ph.D Student in Material Science
> Ecole Normale Supérieure
> Mohammed V University, Rabat.
> Tel : +212 6 94 59 57 60
>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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