[xcrysden] XCrySDen Digest, Vol 18, Issue 2

[Tone Kokalj]

On Thu, 2009-06-18 at 07:31 -0700, Hana Milani wrote:
> Hi,
> 
> I read the section about k path selection and the file extenstions
> that are recognized by it. But, please let me know how I can generate
> *.kpf or *.d3, while I work in Siesta, Abinit and Crystal?

Very easy, tough the way it works is very implicit. It is determined by
the file extension, that has to be explicitly entered in the filename,
in particular:

kpath.kpf -- its a general type of file where selected kpoints are
printed in crystal coordinates (reciprocal basis) + explanation

kpatk.d3 -- file suited for CRYSTAL program

kpath.pwscf --file formatted for PWscf

If you would like it for Abinit or Sieste, see each of the three files
and select the one that suit you most. Then write a simple
converter that will convert to proper format.

Regards, Tone

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

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