[CP2K-user] [Feature request] CIF file after geometry/cell optimization

jaap.... at albemarle.com jaap.... at albemarle.com
Tue Jan 22 07:00:17 CET 2019


Anton,

don't know if this helps, but I use the attached program (in C) to create a 
.cif file from a CP2K restart file  ... no recognition of symmetry, though.

Regards, Jaap

Op dinsdag 15 januari 2019 17:53:58 UTC+1 schreef Anton Kudelin:
>
> Dear developers,
>
> Is it possible to add a feature to write a CIF file containing cell 
> vectors, fractional coordinates and symmetry at the final optimization 
> step? Rebuilding structures by hand requires a lot of steps and very 
> annoying...
>
> Thanks in advance,
> Anton K.
>
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