CUTOFF convergence problem

katarína stančiaková stanc... at
Mon Nov 9 15:33:31 UTC 2015

Dear CP2K users,
I am running my calculations and I have CUTOFF convergence problem - in 
fact I can not see any convergence in the total energy. I know that the 
relative differences in energies are important (not the absolute values of 
energies), therefore I am comparing the energy differences between two 
structures (I am working with zeolites, and my two structures differs in 
the position of hydrogen). Even with very high cutoff values I can not 
observe any convergence of the total energies as well as energy differences.
Do you have any idea where is the problem? I will be thankful for any help!

Here are my data:

CUTOFF [Ry]            Total Energy [a.u.]
                                structure 1                structure 2
600                           -3467.0403965424    -3467.0619253888
800                           -3467.0521866655    -3467.0622253178
1000                         -3467.0838714739    -3467.1096147317
1200                         -3467.0833499728    -3467.1103018678
1400                         -3467.0975445683    -3467.1102723936


CUTOFF [Ry]    E_str1 - E_str2 [kJ/mol]    

600                55.9750007029
800                26.1004960059
1000              66.932470253
1200              70.0749269477
1400              33.0923456248
Thank you
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