[CP2K-user] [CP2K:16283] stepwise optimization

[Mozhdeh Mohammadpour]

Hello, 

I am using CP2K 6.1. 
I would like to optimize alpha glycine (with a monoclinic unit cell) in a 
stepwise manner due to problem with convergence of both cell and molecules 
simultaneously. 
So, I would like to optimize the hyderogens first, then the molecules and 
finally the cell. 
I am aware of the keyword /motion/constrant/FIXED_ATOMS/list to just allow 
the hydrogens moving. 
But with the GEO_OPT run, the monoclinic symmetry of the unit cell have 
lost and it converged to a cubic cell.
If I use CELL_OPT, It tries to optimized the cell as well as hydrogens.  
I would like to know is it possible to do the first step while fixing the 
cell symmetry?

Kindest regards,
Mozhdeh

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