ENCUTGWSOFT

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ENCUTGWSOFT = [real] 

Default: ENCUTGWSOFT = ENCUTGW for ALGO=ACFDT
= ENCUTGW as of VASP.6.3
= ENCUTGW else
Important: For vasp.6.3 and later releases ENCUTGWSOFT always defaults to ENCUTGW.

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 using a cosine window function.


This usually leads to much smoother energy-volume curves in ACFDT calculations and MP2 calculations. The modified Coulomb kernel is in this case:

If LSCK is set to .TRUE., the squeezed Coulomb kernel is used instead of the cosine window:[1]

This kernel squeezes contributions from large wave vectors into the window given by ENCUTGWSOFT. Effectively, this extrapolates the RPA correlation energy to the ENCUTGW limit, assuming that the basis set incompleteness error falls off as .

Related Tags and Sections

PRECFOCK, ENCUT, ENCUTGW, GW calculations, LSCK

Examples that use this tag


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