The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 15 Jun 2006, at 03:31, lichenliang1980@yahoo.com.cn wrote:

> Hello,
> Thanks for your help.
> I am trying to calculate the band structure using PAW in Abinit.I  
> think that  computing band structures with kpoints generated  
> automatically with a Monkhorst-Pack grid are a very rough plot. Can  
> I calculate the band structure with input specification using PAW  
> in abinit?
> Thanks
> Li

It is quite easy to generate lines of k points automatically : use
a negative value of kptopt, and specify
kptbounds and ndivk
http://www.abinit.org/Infos_v4.6/varbas.html#kptopt
http://www.abinit.org/Infos_v4.6/vargs.html#kptbounds
http://www.abinit.org/Infos_v4.6/vargs.html#ndivk

You do not need to specify all the k points values manually.

A paradigmatic band structure calculation is explained in the
third lesson of the tutorial
http://www.abinit.org/Infos_v4.6/Tutorial/lesson_3.html#35

You should spend a few hours to follow the ABINIT tutorial, it seems  :
lessons 1 to 4, then PAW1 and PAW2.
http://www.abinit.org/Infos_v4.6/Tutorial/welcome.html

Xavier