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 * > * > * > > > > _______________________________________________ > Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- *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 * * * -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121211/1a81a1b4/attachment.htm>