<div dir="auto">Zr</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il Sab 23 Lug 2022, 08:26 Andy <<a href="mailto:ang.dionysos.gao@gmail.com">ang.dionysos.gao@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">According to the cp2k manual, there is a ALPHA keyword in the Ewald input section (Section path: <font color="#000000"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT.html" target="_blank" rel="noreferrer">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html" target="_blank" rel="noreferrer">FORCE_EVAL</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html" target="_blank" rel="noreferrer">DFT</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html" target="_blank" rel="noreferrer">POISSON</a> / <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON/EWALD.html" target="_blank" rel="noreferrer">EWALD</a>). 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?</font>

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