ENCUTGWSOFT: Difference between revisions

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{{TAGDEF|ENCUTGWSOFT|[real] (energy cutoff for response function)}}
{{TAGDEF|ENCUTGWSOFT|[real] (energy cutoff for response function)}}
{{DEF|ENCUTGWSOFT|{{TAG|ENCUTGW}}<math>\times 0.8</math> for {{TAG|ALGO}}{{=}}''ACFDT''|{{TAG|ENCUTGW}}|else}}
{{DEF|ENCUTGWSOFT|{{TAG|ENCUTGW}}<math>\times 0.8</math>| for {{TAG|ALGO}}{{=}}''ACFDT''|{{TAG|ENCUTGW}}|else}}





Revision as of 17:33, 15 January 2017

ENCUTGWSOFT = [real] (energy cutoff for response function) 

Default: ENCUTGWSOFT = ENCUTGW for ALGO=ACFDT
= ENCUTGW else


\begin{tabular} {ll} Default: \\ {\tt ENCUTGWSOFT}={\tt ENCUTGW}$\times 0.8$ & for {\tt ALGO}=ACFDT \\ {\tt ENCUTGWSOFT}={\tt ENCUTGW} & else \\ \end{tabular} \vspace{5mm}

The flag allows to truncate the Coulomb kernel slowly between the energy specified by ENCUTGWSOFT and ENCUTGW. This usually leads to much smoother energy-volume curves in AC-FDT and MP2 calculations. The modified Coulomb kernel is in this case:


Related Tags and Sections

PRECFOCK, ENCUT, ENCUTGW, GW calculations


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