[CPMD-list] calculation of pair correlation function

Mon Mar 7 19:12:34 CET 2005

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.

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