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 for example (link: ngeom.sh).

param.dat

In param.dat I specify how many and what kind of RDF I want, between which atoms, if it is BI- or TRI-dimensional RDF, and other details.

Example:

• Input

Please find above an example of the param.dat, with a short description of the keywords. Don't worry, is much easier than it seems at first sight.

In the directory you unzipped there is already a param.dat file, so you have just to modify it.

NOTE: in param.dat, you can insert data unformatted by columns: the program x.RDF does not care. Nevertheless, the number of the rows and blank lines have to be respected.

So, for example, you could have:

[input 1]

#  nCat  nTyp    dR   dZ  ....
      1    2   0.08  1.5  ...
[blank]
# Cell costant and lattice vectors...

or

[input 2]

#  nCat  nTyp    dR   dZ  ....
  1 2 0.08 1.5  ...             <== Format of the second line different from the [input 1]
[blank]
# Cell costant and lattice vectors...

They are both ok.

YOU CANNOT HAVE:

[input 3]

#  nCat  nTyp    dR   dZ  ....
      1    2   0.08  1.5  ...
[blank]
[blank]                         <== One more [blank] than needed!!
# Cell costant and lattice vectors...

or

[input 4]

                                <== Missing the first commented first line!!
      1    2   0.08  1.5  ...
[blank]
# Cell costant and lattice vectors...