You have to enter the positions as 1/3 and not as 0.333 How should a program know that 0.333 is exactly 1/3 ????
Look at your stoichiometry ! You have 2 Sn, but 6 S atoms, which makes SnS3 .... On 12/11/2012 08:51 AM, Osama Yassin wrote: > 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 <mailto: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 > <mailto: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 > <mailto:pblaha at theochem.tuwien.ac.at> > ------------------------------__----------- > > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at > <mailto: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 * > * > * > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------