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

[Alberto Girlando]

Zr

Il Sab 23 Lug 2022, 08:26 Andy <ang.dionysos.gao at gmail.com> ha scritto:

> 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> /
> EWALD
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON/EWALD.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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