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

[Matt W]

Which geometry optimizer do you use?

Only BFGS should always have a single evaluation. LBFGS or CG could have 
multiple evaluations between steps.

Matt

On Monday, November 5, 2018 at 12:29:01 PM UTC, Torstein Fjermestad wrote:
>
> 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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