[CP2K-user] unwrapped ions during CELL_OPT

Pierre-André Cazade pierre.a... at gmail.com
Fri Oct 25 08:46:20 UTC 2019

Dear CP2K users,

I am running a CELL_OPT on a 280 atoms unit cell. It was poorly resolved 
experimentally, yet I am surprised that some atoms wander out of the unit 
cell and are not wrapped back in. It is quite unexpected. According to the 
following topic: https://groups.google.com/forum/#!topic/cp2k/rqOO2W04OPc , 
CP2K does not wrap atoms, at least in MD mode. This is very strange. Is it 
intentional? Is it a bug? And does it affect in any kind of way 

I am bothered by the optimized structure which shows a considerable 
increase of the "a" parameter. Again, I compared with VASP and the final 
structure with the latter is much more reasonable. I do not expect 
identical optimized structure but they should not drift so much away from 
each other. Could this lack of wrapping explain the divergence or it comes 
from inadequate SCF parameters?

I attached the input file and the final restart file.

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