[CP2K-user] [CP2K:16364] How to eliminate these warnings in GW calculations

dylan chen wenkai.chen94 at gmail.com
Sun Dec 12 15:17:02 UTC 2021


Dear CP2K developers and users,

Recently we have attempted the GW calculations implemented in CP2K. Two 
warnings appeared. We have tried to eliminate these warnings for several 
days. However, the warnings can not be eliminated. The warnings are as 
follows:
















**** WARNING in rpa_main.F:314 :: Please use NUM_INTEG_POINTS 30 for 
*** *** low-scaling GW to achieve good accuracy.                       
 *** *** WARNING in rpa_main.F:320 :: The required number of quadrature 
point *** *** exceeds the maximum possible in the Minimax quadrature 
scheme. The   *** *** number of quadrature point has been reset to 30.     
                ***  MEMORY_INFO| Memory for MO-contracted integral tensor 
(compress      63.49 MiB  MEMORY_INFO| Compression factor:                 
                         3.75 *** WARNING in mp2_grids.F:152 :: You 
requested a large minimax grid (>  *** *** 20 points) for a small minimax 
range R (R < 100). That may lead to   *** *** numerical instabilities when 
computing minimax grid weights. You can *** *** prevent small ranges by 
choosing a larger basis set with higher      *** *** angular momenta or 
alternatively using all-electron calculations.    ****


My questions are: 
1) Are these warnings important to the final results?
2) If these warnings are important, how to eliminate them?

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/526df108-f2ed-4a66-841e-388adbd1dc4an%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211212/96bc0371/attachment.htm>


More information about the CP2K-user mailing list