PSOLVER WAVELET for 2D

mpol polynsk... at gmail.com
Tue Aug 26 12:48:03 CEST 2014


Dear CP2k users and developers,

I'm sorry for the delayed answer. The issue was caused by the fact that the 
CUTOFF was not converged for this particular system. Notably, I've checked 
the convergence for the similar system, and it was OK. The test system, 
however, was several times smaller. So, I will always check the convergence 
on model systems for production runs.

The PBE functional required high CUTOFF, higher than the value set in the 
input file. Indeed, TPSS E_total converged at even higher CUTOFF. Having 
CUTOFF converged led to E_total equal to the sixth decimal in all the cases 
(b cell vector was varied).

Thank you for the helpful suggestions.

With best regards,
MP
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