[CP2K-user] [CP2K:16448] energy minimisation for SCF convergence

[Thomas Kühne]

Dear Jonas Rutgers, 

when using the OT minimizer the mean preconditioned gradient deviation is used as convergence criterion. 
Please be aware that in spite of the name these are minimization and not proper SCF steps. 
To yield better convergence you may reduce STEPSIZE within the OT section, employ an OUTER_LOOP or 
different preconditioned, or use another minimizer instead of DIIS. 

Best, 
Thomas Kühne


> Am 11.01.2022 um 15:38 schrieb Jonas Rutgers <jonasrutgers.jr at gmail.com>:
> 
> Hi,
> 
> During the convergence of the SCF of my system the energy is not minimized. What exactly does CP2K use as convergence criteria and is there a way to change this? I want to minimize the energy but as shown in the attachment the energy change increases after some steps instead.
> 
> Best,  
> Jonas
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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