[CPMD-list] calculation of pair correlation function

[Juerg Hutter]

Hi

>
> Dear CPMD mialng list :
>
>       I have done a CPMD for 22 Cs atoms in bcc box and now I want to caculate pair distribution functions for each of the atoms in my super cell. I have read the Manual and got that we can calculate this object using CPMD but, I want to know if someone have done it completely before and could help me do that.I didn’t see any special keywords that specifies calculations of pair distribution function  and also choosing an atom of our cell as the center of caculations.
>
CPMD is not calculating pair distribution functions. You need some
external programs that use the information stored in the trajectory files
to do that.
This RDF's are often system specific and therefore most people
write their own version of analysis code and adapt it to the systems
they are studying.
How to calculate a RDF is explained in any basic molecular dynamics
text book.

regards

Juerg Hutter