Dear Liu,
I guess it is
------
sqrt(2*500*( ((1.1547-0)/500)^2 + ((0.6667-0)/500)^2 + ((0 -0)/500)^2
) )*4*atan(1)/LatticeConstant = 1.7775
------
(as for your result, I guess your LatticeConstant = 6.70943 Bohr )
500 is account for 500 points.
"2" in "2*500" is account for /GAMMA to K and K to /GAMMA.
4*atan(1)/LatticeConstant is pi/a in your BandLinesScale value.
Just a guess, I'm not sure about it.
Best
Lu
On 4/26/12, liuyunlong0902 <[email protected]> wrote:
> Hi All,
> When we use Siesta to calculate the energyband, the output file
> contains the following information:
> ____________________________________________________________________
>
> # GNUBANDS: Utility for SIESTA to transform bands output into Gnuplot format
> #
> # Emilio Artacho, Feb. 1999
> # --------------------------------------------------------------------------
> # E_F = -6.2917
> # k_min, k_max = 0.0000 1.7775
> # E_min, E_max = -25.7583 15.8287
> # Nbands, Nspin, Nk = 8 1 1001
> #
> # k E
> # --------------------------------------------------------------------------
> _____________________________________________________________________
>
>
> My question is that how the 'K_max' is determined or how we get the 'K_max'
> . Would anyone give me a help?
> As follows, the K_Points in the input file is:
> _____________________________________
> BandLinesScale pi/a
> %block BandLines
> 1 0.0000 0.0000 0.0000 /GAMMA
> 500 1.1547 0.6667 0.0000 K
> 500 0.0000 0.0000 0.0000 /GAMMA
> %endblock BandLines
> _____________________________________
>
>
> Best,
> --
> Liu
>
>
>
