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["Shtogun, Yaroslav" <yshtogun@cas.usf.edu>]

Thank you for help!
 

________________________________

From: Philippe Ghosez [mailto:Philippe.Ghosez@ulg.ac.be]
Sent: Tue 3/14/2006 7:02 PM
To: forum@abinit.org
Subject: Re: [abinit-forum] Number of valence bands?



Hi Yaroslav,

If I remember properly it is just a technical restriction to avoid
problem with a buffer
(you need also to specify nbdbuf = 0)

Look at the end of the tutorial on static non-linear properties (Part 3)
to get the right options for finite field calculations.

Cheers,

Philippe

On 14 Mar 2006, at 17:50, yshtogun@cas.usf.edu wrote:

>  Dear All,
>   I tried to calculate band structure of carbon nanotubes in external
> electric field (using barryopt 4). I meet problem with number ob
> bands:
>
> initberry: ERROR -
>   In a finite electric field calculation, nband must be equal
>   to the number of valence bands.
>
>  Does somebody know why for electric field calculation nband must be
> equal to the number of valence bands? Why does it work only for
> valence bands? Is this restriction for electric field? Can I calculate
> the band structure for all bands with electric field?
>
> Thanks in advance for your help!
>
> Yaroslav
>
>
--------------------------------------------------
Philippe GHOSEZ
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM

Phone : ++(32) (0)4-366.36.11
Fax   : ++(32) (0)4-366.29.90
E-mail: Philippe.Ghosez@ulg.ac.be

http://www.ulg.ac.be/phythema
--------------------------------------------------

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