Dear all BAND users:

        As far as I known in the BAND examples, the K-points are generated by the programm automatically, for examples, in ./band/e_Pt_slab, the outpt shows that:

 Total nr. of K-points 6
 Nr. of symmetry unique points 6
 Nr. of simplices 1
 Nr. of points per simplex 6

    No. Sym. unique no. Cart. coordinates Natural coord.s
 --------------------------------------------------------------------------------
     1 1 0.0000 0.0000 0.0000 0.0000
     2 2 -0.6923 0.3997 0.6667 0.3333
     3 3 -0.6923 0.0000 0.5000 0.5000
     4 4 -0.3462 0.1999 0.3333 0.1667
     5 5 -0.6923 0.1999 0.5833 0.4167
     6 6 -0.3462 0.0000 0.2500 0.2500

I want to know how I can control the k-point generation. How can I calculation the K-point along some interesting direction such as from gama to M or L to M with any defined stepsize? In the e_Pt_slab case, the band structre between point 1(0.0, 0.0) and point 2(-0,6923, 0.3997) are not given, what must I do in the
input file to achieve this goal?

Thanks in advance

Lin
Received on 2003-09-06 05:41:15