[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?
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