[xcrysden] how to identify k-space axes in Fermi Surface picture

[Tone Kokalj]

On Mon, 2012-08-27 at 17:25 +0100, Kiyotaka Hammura wrote:
> Dear Tone,
> 
> I cannot find a window having a "Tools" option anywhere. 

That's precisely the point. I said you will need an extra XSF file that
has the lattice vectors that match the reciprocal vectors in the BXSF
file. This additional XSF file is loaded separately as: 
xcrysden --xsf file.xsf

Example: in xcrysden's examples/FermiSurface/ directory, there is a BXSF
file RhBulkFcc.bxsf.gz with the following content:

BEGIN_BLOCK_BANDGRID_3D
 band_energies
 BANDGRID_3D_BANDS
 3
 32 32 32
  0.  0.  0.
 -0.136738  0.136738  0.136738
  0.136738 -0.136738  0.136738
  0.136738  0.136738 -0.136738
 ...

the three lines containing the numbers "0.136738" are reciprocal
vectors. An example of matching XSF file would be:

CRYSTAL
PRIMVEC
   3.65663   3.65663   0.00000
   3.65663  -0.00000   3.65663
   0.00000   3.65663   3.65663
PRIMCOORD
1 1
Rh 0.0 0.0 0.0

Regards, 

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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