WARNING in minimax_rpa
Kun-Han Lin
imagi... at gmail.com
Fri Jan 13 12:32:03 UTC 2017
Dear CP2K users and developers,
I was trying to perform a HXX/dRPA computation on a benzene molecule in gas
phase using MINIMAX_QUADRATURE. Towards the end of the computation I got
the following Warning:
*** WARNING in minimax_rpa.F:110 :: The range for the Minimax
***
*** approximation is smaller than the lower bound for the required number
***
*** of quadrature points. The Minimax parameters have been optimized for
***
*** the lower bound of: 60.00
***
INTEG_INFO| Range for the minimax approximation:
51.3757
There is something I could do to increase the range of minimax
approximation over 60?
Best Regards
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