[CP2K-user] cutoff convergence problems

[hanno.... at kit.edu]

Hi Juerg,


thanks for your answer. The reason why the number of SCF iterations was set 
to 1 is, that I generated this input to converge the cutoff and rel_cutoff 
of large systems (several hundrets of atoms, H2O is just a test system). 
This approach was described in the HOWTO on cp2k homepage 
https://www.cp2k.org/howto:converging_cutoff . The probleme with my input 
is the large energy jump when increasing the cutoff from 249 to 250 that 
appears with all systems I tested so far. To your energy value: did you 
increase the number of SCF cycles or change anything else?

 

Again thank you for your help.

 

Best,

Hanno Schütz

 

PhD student

 

HIU-Helmholtz Institute Ulm
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