[CP2K-user] Geometry optimization - several energy evaluations per geometry step

[Torstein Fjermestad]

Dear all, 

I have a basic question on geometry optimizations in CP2K. 
I see that the total energy of each structure is printed with the following 
string

 Total Energy               =  <total energy value>

where <total energy value> is the value of the total energy. 

However, between each of these strings, the string 

"*** SCF run converged in" 

appears about 5 to 20 times. It therefore seems to me that there are 
several energy evaluations per geometry step. 
This is different from what I am used to from other programs. For each 
geometry, there is is one energy evaluation and one gradient evaluation.

For this reason I do not understand why several energy evaluations are 
being done per geometry step.
It would be very nice if someone could help me understanding this.

The output file of the calculation is 77 MB so I thought it would be better 
not to upload it. However, if it is difficult to help me without the output 
file, I will upload it later. 

Thanks in advance for your help. 

Yours sincerely,
Torstein Fjermestad




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