[xcrysden] CIF & XSF

[Paul M. Grant]

Thanks, Tone.  I completely forgot about the Bilboa site.  I actually have
several of their other tables stored locally, and overlooked the Wyckoff
utility.  -Paul

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford University
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
 
 

-----Original Message-----
From: xcrysden-bounces at democritos.it [mailto:xcrysden-bounces at democritos.it]
On Behalf Of Tone Kokalj
Sent: Monday, November 05, 2007 3:41 AM
To: XCrySDen mailing list
Subject: Re: [xcrysden] CIF & XSF


On Sun, 2007-11-04 at 11:23 -0800, Paul M. Grant wrote:
> To All:
> 
>  
> 
> Is there a script available that extracts/converts the appropriate
> contents of a cif file into xsf input for XCrysDen?  

Not that I would know.

When I need it I do it manually. I extract the structural information
from CIF and convert it accordingly.

Here are a few tips:

The CIF files contain only the non-equivalent atoms. To generate the
other equivalent atoms,
you may use the utilities of Bilbao Crystallographic Server. 
I suppose this utility should do the job:
http://www.cryst.ehu.es/cryst/wpassign.html

Then you will have all atomic positions in crystal-coordinates. To pass
from them to Cartesian (in Angstrom units) is simplel (write a simple
script or fortran program for conversion).

Regards, Tone

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