[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?

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