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: $v_{\bold{G}} = \frac{4 \pi e^2} {| \bold{G}|^2} \frac{1}{2} \left( 1 + \mathbf{cos} \left( \pi \, \frac{ \frac{\hbar^{2} |\bold{G}|^2 }{2 m_e} - \mathbf{ENCUTGWSOFT}}{ \mathbf{TAG|ENCUTGW} - \mathbf{TAG|ENCUTGWSOFT}} \right) \right) \qquad \mbox{for} \quad \frac{\hbar^2 |\bold{G}|^2 }{2 m_e} > \mathbf{TAG|ENCUTGWSOFT}$

$\left( 1 + \mathbf{cos} \left( \pi \, \frac{ \frac{\hbar^{2} |\bold{G}|^2 }{2 m_e} - \mathbf{ENCUTGWSOFT}}{ \mathbf{TAG|ENCUTGW} - \mathbf{TAG|ENCUTGWSOFT}} \right) \right)$

Related Tags and Sections

PRECFOCK, ENCUT, ENCUTGW, GW calculations

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