[CP2K-user] Two general questions about cell optimization in cp2k

[Torstein Fjermestad]

Dear all, 

I have two general questions about optimization of cell parameters in cp2k.

1) How can the Pulay stress be reduced in an optimization of the cell 
parameters?  In VASP, the recommendation  is to increase the kinetic 
cut-off energy by approximately 1.5 times the default kinetic cut-off 
energy. Are there any similar guidelines for cp2k?

2) I see that the default value for the external pressure is set to 100 
bar. Why is this a reasonable default value? If we are comparing the 
computationally optimized cell parameters with the experimentally 
determined cell parameters, should we then change the value of the external 
pressure to the pressure for which the experiment was carried out?

Thanks for your help. 

Regards,
Torstein
  
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