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]
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
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
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
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
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