rdf.pl

Vasp transition state theory tools

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xhaiyan
Posts: 2
Joined: Fri Mar 06, 2009 7:29 am

rdf.pl

Post by xhaiyan »

After the rdf.pl script file is exceuted, there is no STDOUT file is generated (usage: interpolate.pl (POSCAR 1) (POSCAR 2) (fraction)
output: POSCAR.out file, to STDOUT) and only the Distance and the the Corresponding Neighbors are given on the screen.
My question is that in this case how to get the RDF plot? The X axis is the distance and the Y axis the corresponding total number of the neighbors, right?
Thanks.
dano
Posts: 39
Joined: Sat Nov 05, 2005 12:04 am
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Re: rdf.pl

Post by dano »

radial distribution function
usage: rdf.pl <POSCAR filename> <atom to measure from> <bin size in Angstroms>

The output printed to the screen is but can be piped to a file and has the format
distance, ( frequency ) : list of atoms included in bin

You can plot a histogram of the rdf by then using the distance as X and the frequency as Y.
For a quick qualitative preview what the graph would look like, look at the output to screen sideways.
xhaiyan
Posts: 2
Joined: Fri Mar 06, 2009 7:29 am

Re: rdf.pl

Post by xhaiyan »

Dear Dano,
Now I understand. Thank you very much.
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