[CP2K-user] [CP2K:10898] Geometry optimization - several energy evaluations per geometry step

[hut... at chem.uzh.ch]

Hi

keep your setup, but use a small molecule for testing.
If you still see the problem send the input file to the list.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Torstein Fjermestad" 
Sent by: cp... at googlegroups.com
Date: 11/05/2018 01:29PM
Subject: [CP2K:10898] Geometry optimization - several energy evaluations per geometry step

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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