Author Topic: calculate radial distribution function and structure factor from VASP output  (Read 273 times)

zgmei

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Hi,

I noticed that the latest developer version of OVITO can calculate partial radial distribution function. I wondered how to write python script to calculate averaged RDF from multiple configurations from MD.

My second question is how to calculate the neutron/xray structure factor from RDF. From the online document of the developer version, it was mentioned structure factor can be output with RDF. Please let me know how to do it.

Thanks
Zhi-Gang

Constanze Kalcher

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Hi Zhi-Gang,

in this topic it was discussed how to average different histograms,
http://forum.ovito.org/index.php?topic=450.0,
you can follow a similar approach.

If you want to do it without the GUI, here is an example script for a batch script that calculates time-averaged RDF's:
http://ovito.org/manual_testing/python/modules/ovito_modifiers.html#ovito.modifiers.CoordinationAnalysisModifier

The structure factor is the Fourier transform of the radial distribution function, right? So you could write a python script (you don't even need ovitos for that)
 that post-processes your radial distribution function.

-Constanze
« Last Edit: February 08, 2019, 11:46:19 AM by Constanze Kalcher »