[CP2K-user] [CP2K:15009] NEB replicas?

Marcella Iannuzzi marci... at gmail.com
Sat Mar 27 11:22:19 UTC 2021

Dear Ernst, 

The extra output file should be due to the ratio between the the total 
number of tasks and the number of tasks per replica, 
which I suspect does not correspond to the number of replicas. 

On Friday, March 26, 2021 at 1:37:01 PM UTC+1 ern... at gmail.com wrote:

> Dear Fabia,
> Thank you very much!
> The additional keywords seem to have solve the energy issues.
> I still get one extra ’…-BANDX.out”-file though….
> Regards,
> Ernst
> 26 mars 2021 kl. 13:01 skrev fa... at gmail.com <fa... at gmail.com>:
> Hi Ernst,
> You can set ALIGN_FRAMES and  ROTATE_FRAME to .FALSE. to prevent this 
> behavior.
> Cheers,
> Fabian
> On Friday, 26 March 2021 at 12:35:03 UTC+1 ern... at gmail.com wrote:
>> Dear all,
>> I'm slightly confused about the "NUMBER_OF_REPLICA" keyword when 
>> performing a NEB-calculations.
>> I've optimized the start and end points separately, which due to symmetry 
>> have the same energies.
>> When I run the NEB-calculation, I provide three intermediate starting 
>> guesses which I've interpolated myself (I know that CP2K in principle can 
>> do this for me) and set "NUMBER_OF_REPLICA = 5".
>> My confusion comes when I look at the energies and files:
>> 1) I get six files of the type '...-BANDX.out' rather than five.
>> 2) The ENERGIES section in the NEB-output give me five energies, which is 
>> fine, but only the start point matches what I got from the geometry 
>> optimisation. The last replica has an energy which is larger than what it 
>> should be by 0.011205 a.u., (when it should be identical to the first). If 
>> I check "...-pos-Replica_nr_5-1.xyz <http://pos-replica_nr_5-1.xyz>" 
>> which I presume is for the endpoint, it is not identical to what I 
>> specified as my end point in the input.
>> 3) The energy in this extra '...-BANDX.out'-file does not match the 
>> correct end-point either.
>> Does anyone have any good idea on what may be going wrong?
>> I've attached my NEB-input script.
>> Regards,
>> Ernst
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