[CP2K-user] [Feature request] CIF file after geometry/cell optimization
Anton Kudelin
archm... at gmail.com
Tue Jan 15 16:53:58 UTC 2019
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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190115/97c54b66/attachment.htm>
More information about the CP2K-user
mailing list