There is an auxiliary code "dist.x" that reads the input, computes distances and angles. It can be easily modified: code PW/tools/dist.f90 for QE up to 6.1, Modules/dist.f90 in development version
Paolo On Tue, Sep 5, 2017 at 5:22 PM, A. Jain <[email protected]> wrote: > 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 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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