[xcrysden] Periodic xyz-file

[Sebastijan Peljhan]

You have to transform your xyz file into xsf file. The detailed
description of xsf file is located at
http://www.xcrysden.org/doc/XSF.html 

The xsf file for your structure should look like this: 

DIM-GROUP
3 1
PRIMVEC
1 0 0
0 1 0
0 0 1
PRIMCOORD
3 1
Ag   0.2 0.2 0.5
Ag   0.5 0.5 0.8
H    0.0 0.0 0.0

Also, you have to change PRIMVEC and PRIMCOORD from your units to
angstroms.


Cheers,
Sebastijan 

On Fri, 2011-01-07 at 09:58 +0100, Erwin Rossen wrote:
> I want to visualize a periodic structure which I have in xyz format.
> How should the format look like to be able to read in XCrySDen? For
> instance the xyz-file in the example below?
> 
> 3
> 
> 1 0 0
> 0 1 0
> 0 0 1
> 
> Ag   0.2 0.2 0.5
> Ag   0.5 0.5 0.8
> H     0.0 0.0 0.0
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-- 
Sebastijan Peljhan
Department of Physical and Organic Chemistry
"Jozef Stefan" Institute
Jamova 39
1000 Ljubljana
Slovenia

tel.:+386 1 4773 523
fax.:+386 1 4773 822
email: sebastijan.peljhan at IJS.SI