How to use smooth method to promote the convergence of the CUTOFF
Geng Sun
sungen... at gmail.com
Fri Apr 17 10:51:03 UTC 2015
Hello, CP2K users:
I am studying a structure which contains water molecular and carbons.
I want to use BLYP functionals.
It seems that, BLYP functionals need large CUTOFF to converge ( using
the criterion in the tutorial ).
I have read some topics in this group. Someone has suggested that
using the smooth method could promote the
the convergence. But How should I do this ?
thank you !
Geng Sun
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