[Wien] The band structure of CuAlO2- SG 166

[Osama Yassin]

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 *
>>>> *
>>>> *
>>>>
>>>>
>>>>
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>>>>
>>>
>>> --
>>> ------------------------------**-----------
>>> 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
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>>>
>>
>>
> --
>
>                                      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/>
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-- 
*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 *
*
*
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