[CP2K-user] [CP2K:16455] Monoclinic_Gamma_AB

Mozhdeh Mohammadpour mozhdehmohammadpour at gmail.com
Fri Jan 14 10:09:50 UTC 2022

Hello everyone,

I would like to cell optimize the gamma-glycine and keep the symmetry.

I wonder for the gamma-glycine with space group of (#144, P31), and lattice 
parameters of 
a=b=7.037, c=5.483, alpha=beta=90 and gamma=120, which is trigonal, we 
should use 

   - MONOCLINIC_GAMMA_AB         *Monoclinic (a = b ≠ c, α = β = 90°, γ ≠ 

*for  *SUBSYS 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS.html> / CELL 

Kindest regards,

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