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 list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121210/bdfd43d4/attachment.htm> -------------- next part -------------- SnS2 H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 MODE OF CALC=RELA unit=ang 6.893724 6.893724 11.147499 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Sn NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 50.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.66666667 Y=0.33333333 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.33333333 Y=0.66666667 Z=0.75000000 S NPT= 781 R0=0.00010000 RMT= 2.1300 Z: 16.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 1 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 3 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 4 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 5 0 1 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 6 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 7 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 8 1-1 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 9 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 10 1-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 12