[Pw_forum] Multiple bond lengths and angles on xcrysden

[Paolo Giannozzi]

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 <aj520 at cam.ac.uk> 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
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-- 
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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