[CP2K-user] [CP2K:16856] B3LYP, multiple unit cell, symmetry group

Mozhdeh Mohammadpour mozhdehmohammadpour at gmail.com
Thu Apr 14 10:03:03 UTC 2022

Dear CP2K experts, 

I would like to cell optimize glycine polymorphs at the B3LYP level.
The lattice parameters are about ABC 5 12 5 and the symmetry group is 
I have noticed that PBE found the space group of the polymorph correctly. 
However, for the B3LYP method to work, I need to multiply the unit cell 
(3*3*3 because of the CUTOFF_RADIUS 6.0). But using  " multiple_unit_cell 3 
3 3 "   results in not recognizing the symmetry group by CP2K. I also use 
Instead, I avoid using the "multiple_unit_cells" command by making a 
supercell using VESTA and skipping the point command for such a big 
supercell. Does it make any sense?
Any other suggestions to keep the symmetry with hybrid functionals? 

Kindest regards,

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