[Wien] Problem with Sulfur RMT SnS2

[Osama Yassin]

Thank you.

I used the previous version of Wien2k.

I shopuld update to Wien2k 12.1


On Tue, Dec 11, 2012 at 9:32 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  When I enter your parameters into StructGen of Wien2k 12.1 and do Reduce
> RMT by 2%, I get the attached struct file.  The RMT is 2.5 for Sn and 2.13
> for S.  I'm not sure why you got zero.  I'm not familar with the structure,
> so please check in xcrysden whether the structure looks correct.  Kind
> regards.
>
>
> On 12/10/2012 10:56 PM, Osama Yassin wrote:
>
> Dear Wien2k user,,
>
> In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. 164).
> Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), respectively.
> The lattice parameters are 3.648 and 5.899 A. Upon automatically setting
> the RMT, I got RMT for S atom equals zero.
>
> May you please explain why I got zero value and how to sort out this
> problem.
>
> --
>  *Osama          *
> *Prof Dr Osama Ali Yassin ** **                     *
> *Professor of Solid State Physics and ICTP regular associate*
> *Department of Physics, Faculty of Science*
> *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
> *
> *
>
>
>
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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*
*Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia *
*
*
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