[xcrysden] Atoms Info

[Tone Kokalj]

On Wed, 2012-03-21 at 15:40 +0430, m wrote:

> 
>   Yes, there is a difference between the "alat" in Quantum Espresso
> and XCrysden when "ibrav=0" is used.
>   And I meant may be it should be considered by XCrysden when reads
> such cases. 

That would be rather tricky. Note that the pipeline is:

pw.x input --> XSF --> xcrysden

and in XSF there are only lattice vectors + atoms
(hence the information about the precise pw.x spec is lost in conversion
to XSF).

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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