PSOLVER WAVELET for 2D
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,
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