Now it looks reasonable.... Thank you
On Fri, Mar 2, 2012 at 6:52 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > I admit, we did not indicate what the letters L and F mean in this PRB. > > Anyway, with a little searching one can find this. > > Just use xcrysden and click on the big (L) and small (F) side-faces of the > BZ. > (coordinates (0.5,0,0) and (0.5,0.5,0). (Not (0.5,0.5,0.5) > > Am 02.03.2012 16:14, schrieb Osama Yassin: > > Dear Prof Blaha,, >> >> may you please send us a template for the R-3m.klist >> >> Best regards >> >> On 3/1/12, Peter Blaha<pblaha at theochem.tuwien.**ac.at<pblaha at >> theochem.tuwien.ac.at>> >> wrote: >> >>> xcrysden .... >>> >>> bilbao crystallographic server ... >>> >>> eventually ctreate case.klist_band (just two directions) by "hand". >>> >>> Am 29.02.2012 20:52, schrieb Osama Yassin: >>> >>>> Dear Prof Blaha >>>> >>>> With reference of your work in PHYSICAL REVIEW B 79, 165209 2009 , >>>> about >>>> the band structure as given in Fig 2 and copied below. May you please >>>> let >>>> me know how do you >>>> select the k-point of its space group R-3m (No. 166) which is not >>>> supported in Wien2k.... >>>> Inline image 1 >>>> >>>> -- >>>> *_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> >>> >>> >> >> > -- > > 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/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > > ______________________________**_________________ > 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/20120303/b4ded729/attachment.htm>