How to get Pair Correlation Function from MD simulation

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zhuanghl · #1 Post by **zhuanghl** » Thu Sep 27, 2007 12:23 pm

The VASP manual said that PCDAT contains average PCF, but this file has only one column data. I do not clearly understand what it means.

helvetico · #2 Post by **helvetico** » Mon Aug 25, 2008 4:05 pm

I am stuck with PCDAT as well. I am doing MD with Cu surface and water. As I understand, average PCF means, that all pair correlation functions are put together withing one function. This is a very nice feature to compare the results to neutron diffraction experiments but it is also a great pity loosing much and valuable informations about the individual pair correlations (Cu-Cu, Cu-O, Cu-H,...).

Is there a way to get this kind of informations directly from VASP output without any external program like vmd or self-written programs? If yes, how? If no, why not implement it to VASP?

ccccc · #3 Post by **ccccc** » Thu Dec 08, 2011 2:13 pm

Dear Zhuanghl

Did you find an answer to your question. This is also my problem too.

Thank you.