[Wien] The band structure of CuAlO2- SG 166

[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 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>  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
>>> 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
>> 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/
--------------------------------------------------------------------------