[xcrysden] XCrysden and crystal* on Macosx

[Tone Kokalj]

On Wed, 2009-01-21 at 11:14 +0100, Marino Vetuschi Zuccolini wrote:
> Ciao Tone and all users,
> 
> i've a simple question about the integration between XCrysden on  
> Macosx and the crystal* output.
> I've installed crystal* on our linux-based clusters but I use, as you  
> know, XCrysden on my osx laptop (mainly with QE). For macosx  
> crystal03/06 are not released yet. Then I cannot specify crystal* on  
> XC preferences.
> 
> There is the way to read a crystal* output on my laptop without  
> crystal installed? My tests were totally unseccessful...

xcrysden does not read crystal output. Instead it can read crystal input
and file unit 9 (i.e. fort.9, which is "properties" file). The fort.9 is
a binary file and hence platform dependent. Moreover, xcrysden uses
crystal's "properties" program when loading fort.9. This means that so
far, you can only read crystal input files with xcrysden on macosx.

Note however that if you are doing geometry optimization, then crystal
produces file fort.34, which is an animated XYZ file, with all the
snapshots of the structure evolution. You may load it as:

xcrysden --xyz fort.34

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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