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ENCUTGWSOFT

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ENCUTGWSOFT = [real] 

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

Descprition: The flag ENCUTGWSOFT sets the energy cutoff for response function, such that it 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 ACFDT calculations and MP2 calculations. The modified Coulomb kernel is in this case:

Related Tags and Sections

PRECFOCK, ENCUT, ENCUTGW, GW calculations

Examples that use this tag


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