[Wien] Problem with Sulfur RMT SnS2

[Peter Blaha]

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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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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