ENCUTGWSOFT

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Revision as of 19:38, 15 January 2017 by Karsai (talk | contribs)

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

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


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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