Partial Pair correlation functions

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powert
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Partial Pair correlation functions

#1 Post by powert » Thu Jul 06, 2017 8:42 pm

Hi,

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

mghosh
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Re: Partial Pair correlation functions

#2 Post by mghosh » Tue Mar 03, 2020 3:31 pm

I am also looking for a reply to this question.

henrique_miranda
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Re: Partial Pair correlation functions

#3 Post by henrique_miranda » Wed Mar 04, 2020 9:24 am

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

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