[Wien] Problem with Sulfur RMT SnS2

[Osama Yassin]

I shall recheck the input data and then let you know what I got.

Regards...

On Tue, Dec 11, 2012 at 9:32 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Because you made some error when creating the struct file.
>
> Since you did not include it, we can only speculate ....
>
> Maybe you forgot to set gamma=120 ?  or you mistyped the positions, ....
>
> Am 11.12.2012 06:56, schrieb Osama Yassin:
>
>> 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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>>
> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
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> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
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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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