[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 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> 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.atWWW: http://info.tuwien.ac.at/**
> theochem/ 
> --**--**
> --
>
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> 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 *
*
*
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[Wien] The band structure of CuAlO2- SG 166

[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 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
>


-- 
*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] 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  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.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] The band structure of CuAlO2- SG 166

[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]

-- 
*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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[Wien] The band structure of CuAlO2- SG 166

[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 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
-