Editing RDF (section)

== 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 format, translate it in ''xyz'' format! (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:

* Figure 1 [[Image:RDF_explanation.png|640x480px]]

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 line!!'''
       1    2   0.08  1.5  ...
 [blank]
 # Cell costant and lattice vectors...