[CP2K-user] [CP2K:17359] Ewald parameters

Andy ang.dionysos.gao at gmail.com
Sat Jul 23 06:26:08 UTC 2022

According to the cp2k manual, there is a ALPHA keyword in the Ewald input 
section (Section path: CP2K_INPUT 
<https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / POISSON 
<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html> / 
I am not 100% sure about the meaning of ALPHA, but my gut feeling is that 
ALPHA controls the real space part of the Ewald summation. But as I was 
going through the cp2k code (specifically the qs_ks_build_kohn_sham_matrix 
subroutine), I did not find the code that handles the real space part of 
the Ewald summation. It seems to me that all the Ewald summation are 
included in the k-space summation. The recent JCP(2020) paper on CP2K 
suggests that too. So is ALPHA an obsolete parameter?

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