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| == F77 General Programs == | | === Fortran77 === |
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| +------------------------------+
| | * [[Radial Distribution Function]] |
| | RADIAL DISTRIBUTION FUNCTION | ''(by Luca)''
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| +------------------------------+
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| You can find the definition of the Radial Distribution Function (RDF) in the following:
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| http://rings-code.sourceforge.net/index.php?option=com_content&view=article&id=50:rdf&catid=36:phy-chi&Itemid=58
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| '''Name''': ''x.RDF''
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| '''Launching''': ''x.RDF > output'' (in ''output'' some details of the calculation are reported)
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| '''Input file''': ''geom.dat'', ''param.dat''
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| '''Output file''': ''Global.dat'', ''fort.X'' (X = 1, 2, ..., N; see below)
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| '''Used subprograms''': ''none''
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| * '''General Description'''
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| ''x.RDF'' takes a system described in ''geom.dat'' and creates other 26 replica of the system adding or subtracting the lattice vectors.
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| The initial system is at the centre of this 3x3x3 supersystem.
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| It then computes the distances between the atoms in the initial system and the atoms in all the 26 outer cells, and inside the initial cell as well.
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| It then computes the RDF and write it in ''fort.X'' (X = 1, N).
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| * Description of the '''Input files'''
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| In ''geom.dat'' there are the coordinates and label of all the atoms of my system '''in XYZ'''.
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| Moreover, all atoms have to be written "in the VASP way", i.e. first all the atoms of type A, then all the atoms of type B and so on.
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| An example of ''geom.dat'' for a box of 96 water molecules is reported here: [[Image:ex_geomRDF.tgz]]
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| In ''param.dat'', many different parameters, specifying the cell size and what kind of RDF you want, are specified. Here I attach an example:
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| [[Image:ex_paramRDF.tgz]] and in that page you can find all the explanation you need.
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| * Description of the '''Output files'''
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| In ''Global.dat'' you will find the positions of the atoms of your initial system, and their projections in all the other 26 contiguous cells.
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| In ''fort.X'' (X = 1, 2... N) you will find your RDF for the category X; please, see the link [[Image:ex_paramRDF.tgz]] for more details about categories. Hence, if you specified 4 categories, you will have 4 output files (''fort.1'', ''fort.2'', ''fort.3'' and ''fort.4''), one for each category.
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| * '''INSTALLATION STEPS'''
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| 1) First of all, download the program:
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| - [[Image:RDF.tgz]]
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| and the example for the ''param.dat'' file: [[Image:ex_paramRDF.tgz]].
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| Uncompress them and compile the program: ''f77 RDF.f -o x.RDF''. Place it in a directory of your choice (for simplicity, named directory A).
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| 2) Copy your geometry in the file ''geom.dat'' (as I said, it has to be an XYZ file with all the atoms ordered by type).
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| 3) Change the parameters in the ''param.dat'' file as you wish.
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| 4) Now you can run the program typing: ''x.RDF > output''
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| 5) The files ''fort.X'' are ready to be plotted with ''gnuplot''.
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