RDF

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Description

This program computes the Radial Distribution Function (RDF) for a given system, being it a single geometry, an optimization, or a dynamics. For more infos about what the RDF is, please check: [1].

Setting up the program

First, we download the following file:

Tar/zipped directory ==> File:RDF.tgz

and we untar and unzip it with the following command:

user@computer: tar -xvzf RDF.tgz

A directory called ( quite unoriginally ¬¬ ) "RDF" will appear in your current directory. You enter the directory and do the following commands:

user@computer: a=`ls *.f`
user@computer: f95 $a -o x.RDF [NOTE: if you don't have f95, try using ifort or g95, otherwise download and install a proper compiler for the program.]

The program is now ready.

Input file: preparation

Two inputs are parsed by the program to compute the radial distribution function: Movie.xyz and param.dat.

Movie.xyz

This is the .xyz format file with your geometry/geometries. It is in standard xyz format; if you have an OUTCAR/CONTCAR/POSCAR, translate it in .xyz with the script ngeom.sh (link: ngeom.sh).

param.dat

Script 2: rungen_resurrection

• Input