Dear Prof Blaha,, The structure file is included. I did set gamma=120. What I noted now is that the unit is in Ang but the values are in bohr unit.
Please adivse.... O A Yassin =========================================== SnS2 H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1 MODE OF CALC=RELA unit=ang 6.893724 6.893724 10.673177 90.000000 90.000000120.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 0 Sn NPT= 781 R0=0.00001000 RMT= 2.3100 Z: 50.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 2: X=0.66700000 Y=0.33300000 Z=0.25000000 MULT= 6 ISPLIT= 0 ATOM 2:X= 0.33300000 Y=0.66700000 Z=0.75000000 ATOM 2:X= 0.66700000 Y=0.33400000 Z=0.25000000 ATOM 2:X= 0.33300000 Y=0.66600000 Z=0.75000000 ATOM 2:X= 0.66600000 Y=0.33300000 Z=0.25000000 ATOM 2:X= 0.33400000 Y=0.66700000 Z=0.75000000 S NPT= 781 R0=0.00010000 RMT= 0.0000 Z: 16.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0 NUMBER OF SYMMETRY OPERATIONS 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 * >> * >> * >> >> >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> > -- > ------------------------------**----------- > 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 > ------------------------------**----------- > > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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/20121211/290bfc56/attachment.htm>