[Pw_forum] Multiple bond lengths and angles on xcrysden

A. Jain aj520 at cam.ac.uk
Tue Sep 5 17:22:19 CEST 2017


Dear QE users,

I'm trying to view a crystal structure in xcrysden that I have 
structurally optimized with and without cell relaxation. I would like to 
compare the bond angles and lengths outputted from the two runs. Is 
there any way to get xcrysden to output the all the bond angles and 
lengths rather than me having to do it manually using the 'distance' 
tab? Better yet can that be done in a post processing suite on QE?

Thanks,
Apoorv

Apoorv Jain
Department of Chemical Engineering and Biotechnology
University of Cambridge



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