geo_opt_cp2k

[flo]

Hi,

I did run your system with the current svn code and the optimization is 
stable. As pointed out before, I recently introduced a better safeguard for 
the model hessian approach which seems to solve the problem. 
As far as I can see the problem was related to massive displacements 
leading to bad overlaps which then leads to a problem in DFT.
Therefore I recommend to try the latest version of the code (little 
reminder, the svn location has changed). If you don't have your own 
version, Use the three settings described in my previous post. 
In addition, maybe  a little hint for your input file:
For big systems FULL_ALL becomes very expensive. For your system I would 
recommend using FULL_SINGLE_INVERSE. It is slightly less efficient but much 
cheaper than FULL_ALL

Flo

 
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