WARNING in minimax_rpa

Kun-Han Lin imagi... at gmail.com
Fri Jan 13 13:32:03 CET 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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