The ABINIT Users Mailing List ( CLOSED )

["Xiao Deng" <hydeng2007@gmail.com>]

Dear abinit user,

 

Firstly, I really appreciate Masayosh and Yu, and with their help I can deal with the equllibrium lattice. Thaks! @_@

 

My question is about the the example t35.in file of the lesson 3 in the abinit tutourial.

 

In the t35.in file , the kptbounds prarameter is set to 

kptbounds2  0.5  0.0  0.0 # L point
            0.0  0.0  0.0 # Gamma point
            0.0  0.5  0.5 # X point
            1.0  1.0  1.0 # Gamma point in another cell.

And according to this input file, it works well. However, for a FCC crystal unit, its reciprocal lattice is BC and the figure of its first reduced BZ and the coordinates of the symmetry points are showed in the attachment file. Therefore, I think, accordind to the figure, the kptbounds prarameter should be set to

(0.5 0.5 0.5) # L point

(0 0 0) # Gamma point

(0.5 0 0.5) # X point

(1 1 1) # Gamma point.

But when I've changed this parameter, the plotted band structure was disordered and cannot be distinguished.

 

What's wrong with me? How to set the kptbounds parameter? Can you give me some references? Thanks!

 

Xiao Deng

 

 

 

 

 

Attachment: FCC BZ.jpg
Description: JPEG image