[CP2K-user] [CP2K:17363] Ewald parameters

[Andy]

What do you mean by Zr?

On Saturday, July 23, 2022 at 3:19:45 PM UTC+8 Alberto Girlando wrote:

> Zr
>
> Il Sab 23 Lug 2022, 08:26 Andy <ang.dion... 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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>> .
>>
>

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