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Partial Pair correlation functions

Posted: Thu Jul 06, 2017 8:42 pm
by powert
Hi,

The PCDAT file gives total pair correlation function, but can vasp output partial pair correlation functions as well?

Re: Partial Pair correlation functions

Posted: Tue Mar 03, 2020 3:31 pm
by mghosh
I am also looking for a reply to this question.

Re: Partial Pair correlation functions

Posted: Wed Mar 04, 2020 9:24 am
by henrique_miranda
Currently it is not possible to obtain the partial pair correlation functions from VASP.
To obtain this you need to find or write your own tool to process the XDATCAR:
wiki/index.php/XDATCAR