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

[Torstein Fjermestad]

I use CG. This probably clarifies my confusion. Thank a lot :)

Torstein


mandag 5. november 2018 16.30.00 UTC+1 skrev Matt W følgende:
>
> 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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