[Wien] The band structure of CuAlO2- SG 166

2012-02-29 Thread 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 [image: Inline image 1]

[Wien] The band structure of CuAlO2- SG 166

2012-02-29 Thread Peter Blaha
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

[Wien] The band structure of CuAlO2- SG 166

2012-03-02 Thread 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 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

[Wien] The band structure of CuAlO2- SG 166

2012-03-02 Thread Peter Blaha
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

[Wien] The band structure of CuAlO2- SG 166

2012-03-03 Thread Osama Yassin
Now it looks reasonable Thank you On Fri, Mar 2, 2012 at 6:52 PM, Peter Blaha 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