ENCUTGWSOFT

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

Default: ENCUTGWSOFT	= ENCUTGW$\times 0.8$	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: $v_{\bf {G}}={\frac {4\pi e^{2}}{|{\bf {G|^{2}}}}}{\frac {1}{2}}\left(1+{\rm {cos}}\left(\pi \,{\frac {{\frac {\hbar ^{2}|{\bf {G|^{2}}}}{2m_{e}}}-{TAG|ENCUTGWSOFT}}{{TAG|ENCUTGW}-{TAG|ENCUTGWSOFT}}}\right)\right)\qquad {\mbox{for}}\quad {\frac {\hbar ^{2}|{\bf {G|^{2}}}}{2m_{e}}}>{TAG|ENCUTGWSOFT}$

Related Tags and Sections

PRECFOCK, ENCUT, ENCUTGW, GW calculations

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