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["David Hendry" <david.hendry@mandmd.com.au>]



Hi Shinekin,

 

I'm also interested in doped TiO2 supercell in the rutile phase, particularly dielectric properties (static dielectric constant, temperature coefficient and loss), although the bandstructure is also of interest.  The dopant of most interest at this stage is Fe.

 

I have not yet calculated the bandstructure of TiO2 so all I can recommend is lesson_rf2.html and trf2_5.in for help if you haven't already done so.

 

I have a few questions if you have time:

 

What psuedopotentials are you using?  With what elements are you doping?  Have you tried calculating static dielectric constant?

 

Also, if you don't mind, it would be very helpful to see your input file.  Could you please send it to me?

 

Cheers,

 

David. 

 

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From: shinekin [mailto:shinekin@hotmail.com]
Sent: Sunday, July 29, 2007 12:39 PM
To: forum@abinit.org
Subject: [abinit-forum] Bandstructure calculation of supercell, how to set the kptbounds?

Dear abinit users,
 
 I want to 
calculate the bandstructure of N-doped TiO2(rutile phase), and I 
have build a 2x1x2 supercell,how should I 
 
set the 
kptbounds so that I can get the whole information of bandstructure ? 
 
Can I choose those highest symmertry points some as TiO2 unit cell 
?
 
 
PS: from Castep, I found that there is always 
some universal points for any supercell which  have P1 
symmertry.
   
    but  I think those 
common points may not be able to characterize the bandstructure fully for a 
given supercell. 
 
Thanks in advances. any advices or hints 
would be great appriciated !

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