Dear Prof Blaha Further to the problem I mentioned in my previous posting, here I attach the Wyckoff symmetry points for the space group 164. As you can note the site 2d: (2/3, 1/3, z) has two multiplicity but the we got 6 multiplicity when generating the structure file. Is the problem with the version I'm using Wyckoff Positions of Group 164 (*P*-3*m*1) Multiplicity Wyckoff letter Site symmetry Coordinates 12j1(x,y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=y&zc=z&orgpos=x,y,z&standard=1> (-y,x-y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-y&yc=x-y&zc=z&orgpos=-y,x-y,z&standard=1> (-x+y,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-xppy&yc=-x&zc=z&orgpos=-xppy,-x,z&standard=1> (y,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=y&yc=x&zc=-z&orgpos=y,x,-z&standard=1> (x-y,-y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x-y&yc=-y&zc=-z&orgpos=x-y,-y,-z&standard=1> (-x,-x+y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-xppy&zc=-z&orgpos=-x,-xppy,-z&standard=1> (-x,-y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-y&zc=-z&orgpos=-x,-y,-z&standard=1> (y,-x+y,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=y&yc=-xppy&zc=-z&orgpos=y,-xppy,-z&standard=1> (x-y,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x-y&yc=x&zc=-z&orgpos=x-y,x,-z&standard=1> (-y,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-y&yc=-x&zc=z&orgpos=-y,-x,z&standard=1> (-x+y,y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-xppy&yc=y&zc=z&orgpos=-xppy,y,z&standard=1> (x,x-y,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x-y&zc=z&orgpos=x,x-y,z&standard=1> 6i.m.(x,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=-x&zc=z&orgpos=x,-x,z&standard=1> (x,2x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=2x&zc=z&orgpos=x,2x,z&standard=1> (-2x,-x,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-2x&yc=-x&zc=z&orgpos=-2x,-x,z&standard=1> (-x,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=x&zc=-z&orgpos=-x,x,-z&standard=1> (2x,x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=2x&yc=x&zc=-z&orgpos=2x,x,-z&standard=1> (-x,-2x,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-2x&zc=-z&orgpos=-x,-2x,-z&standard=1> 6h.2.(x,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=0&zc=1/2&orgpos=x,0,1/2&standard=1> (0,x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=x&zc=1/2&orgpos=0,x,1/2&standard=1> (-x,-x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-x&zc=1/2&orgpos=-x,-x,1/2&standard=1> (-x,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=0&zc=1/2&orgpos=-x,0,1/2&standard=1> (0,-x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=-x&zc=1/2&orgpos=0,-x,1/2&standard=1> (x,x,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x&zc=1/2&orgpos=x,x,1/2&standard=1> 6g.2.(x,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=0&zc=0&orgpos=x,0,0&standard=1> (0,x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=x&zc=0&orgpos=0,x,0&standard=1> (-x,-x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=-x&zc=0&orgpos=-x,-x,0&standard=1> (-x,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=-x&yc=0&zc=0&orgpos=-x,0,0&standard=1> (0,-x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=-x&zc=0&orgpos=0,-x,0&standard=1> (x,x,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=x&yc=x&zc=0&orgpos=x,x,0&standard=1> 3f.2/m.(1/2,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=0&zc=1/2&orgpos=1/2,0,1/2&standard=1> (0,1/2,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=1/2&zc=1/2&orgpos=0,1/2,1/2&standard=1> (1/2,1/2,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=1/2&zc=1/2&orgpos=1/2,1/2,1/2&standard=1> 3e.2/m.(1/2,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=0&zc=0&orgpos=1/2,0,0&standard=1> (0,1/2,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=1/2&zc=0&orgpos=0,1/2,0&standard=1> (1/2,1/2,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=1/2&zc=0&orgpos=1/2,1/2,0&standard=1> 2d3m.(1/3,2/3,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/3&yc=2/3&zc=z&orgpos=1/3,2/3,z&standard=1> (2/3,1/3,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=2/3&yc=1/3&zc=-z&orgpos=2/3,1/3,-z&standard=1> 2c3m.(0,0,z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=z&orgpos=0,0,z&standard=1> (0,0,-z)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=-z&orgpos=0,0,-z&standard=1> 1b-3m.(0,0,1/2)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=1/2&orgpos=0,0,1/2&standard=1> 1a-3m.(0,0,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=0&zc=0&orgpos=0,0,0&standard=1>
On Tue, Dec 11, 2012 at 10:51 AM, Osama Yassin <oyassin63 at gmail.com> 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 > > 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 * > * > * > > -- *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/20121211/3daf79fe/attachment-0001.htm>