[CP2K-user] Phonopy space groups
bobs your uncle
fergus... at hotmail.com
Tue May 21 01:50:27 UTC 2019
Hi everyone,
I have been fiddling around with the phonopy wrapper for cp2k (as a
previous user suggested).
My current system has monoclinic p 21 symmetry, which is enforced during a
cell_opt (which converges nicely).
Currently, phonopy only accepts the ABC format for the cell vectors, but
ignores the ALPHA_BETA_GAMMA specification for angles thus reducing the
cell symmetry to P1.
I have followed the
https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation tutorial
and have read only bits a pieces from the webpage, so I don't know what I
am doing really.
Is this simply not supported in the current implementation? Or are there
some keywords etc that I need to include?
Cheers
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