about compute RDF

Dear all,
I have used rdf for a multi component system by this command :

compute RDF all rdf 480 1 1 1 2 2 1 2 2
fix a all ave/time 1000 1 1000 c_RDF file tmp.rdf mode vector

atom type 1 is Ni and 2 is Ti. Eam/alloy potential is used and 480 is the cut off.
The purpose of using RDF is to identify the lattice structure during the phase transformation. Ni atoms and Ti atoms create a structure together and I would like to explore that structure.
The RDF output shows 10 columns but related papers and literatures show only one value for rdf or g®. I really do not know from which column I should draw the g®-r plot and characterize the structure.

A part of the RDF output is following:

Row c_RDF[1] c_RDF[2] c_RDF[3] c_RDF[4] c_RDF[5] c_RDF[6] c_RDF[7] c_RDF[8] c_RDF[9]

0 480
1 0.00683368 0 0 0 0 0 0 0 0
2 0.0205011 0 0 0 0 0 0 0 0
3 0.0341684 0 0 0 0 0 0 0 0
4 0.0478358 0 0 0 0 0 0 0 0
5 0.0615032 0 0 0 0 0 0 0 0
6 0.0751705 0 0 0 0 0 0 0 0
192 2.6173 0 0 149.273 7.15983 149.273 7.15983 0 0
193 2.63097 0 0 0 7.15983 0 7.15983 0 0
194 2.64464 0 0 0 7.15983 0 7.15983 0 0
195 2.6583 0 0 0 7.15983 0 7.15983 0 0
196 2.67197 0 0 0 7.15983 0 7.15983 0 0
197 2.68564 0 0 0 7.15983 0 7.15983 0 0
198 2.69931 0 0 0 7.15983 0 7.15983 0 0
199 2.71297 0 0 0 7.15983 0 7.15983 0 0
221 3.01365 87.5375 5.56667 0 7.15983 0 7.15983 87.5375 5.56667
222 3.02732 0 5.56667 0 7.15983 0 7.15983 0 5.56667
223 3.04099 0 5.56667 0 7.15983 0 7.15983 0 5.56667
224 3.05466 0 5.56667 0 7.15983 0 7.15983 0 5.56667
225 3.06832 0 5.56667 0 7.15983 0 7.15983 0 5.56667
226 3.08199 0 5.56667 0 7.15983 0 7.15983 0 5.56667
353 4.81775 0 15.8867 0 7.15983 0 7.15983 0 15.8867
354 4.83141 0 15.8867 0 7.15983 0 7.15983 0 15.8867
355 4.84508 0 15.8867 0 7.15983 0 7.15983 0 15.8867
356 4.85875 0 15.8867 0 7.15983 0 7.15983 0 15.8867
357 4.87242 0 15.8867 0 7.15983 0 7.15983 0 15.8867
358 4.88608 0 15.8867 0 7.15983 0 7.15983 0 15.8867

Your help will be highly appreciated.

Thanks,
Nazanin

The compute rdf doc page explains what all the
columns are. If you have 2 types there are several
g(r) to choose from. It's up to you to figure out
what matches the paper you are comparing to.

Steve

Dear steve,
Thanks for your reply. I have read the doc but my question is which column generally shows the crystal structure. For example if I use the command “ compute RDF all rdf 480 “ instead of “compute RDF all rdf 480 1 1 1 2 2 1 2 2 “ RDF output file will contain four columns. What is the difference between these two commands? Do they both reveal the crystal structure of the alloy?

regards,

The compute rdf doc page explains what all the
columns are. If you have 2 types there are several
g® to choose from. It’s up to you to figure out
what matches the paper you are comparing to.

Steve

From the compute rdf doc page:

The itypeN and jtypeN arguments are optional. These arguments must
come in pairs. If no pairs are listed, then a single histogram is
computed for g(r) between all atom types. If one or more pairs are
listed, then a separate histogram is generated for each itype,jtype
pair.

You have 2 types of atoms in your system. So do you
want type-specific RDFs or one RDF for everything?
It's up to you.

Steve