ENCUTGWSOFT

ENCUTGWSOFT = [real] (energy cutoff for response function)
Default: ENCUTGWSOFT = ENCUTGW$\times 0.8$ for ALGO=ACFDT 

\begin{tabular} {ll} Default: \\ {\tt ENCUTGWSOFT}={\tt ENCUTGW}$\times 0.8$ & for {\tt ALGO}=ACFDT \\ {\tt ENCUTGWSOFT}={\tt ENCUTGW} & else \\ \end{tabular} \vspace{5mm}

The flag allows to truncate the Coulomb kernel slowly between the energy specified by {\tt ENCUTGWSOFT} and {\tt ENCUTGW}. This usually leads to much smoother energy-volume curves in AC-FDT and MP2 calculations. The modified Coulomb kernel is in this case: \[ v_{\bf G} = \frac{4 \pi e^2} {| \bf G|^2} \frac{1}{2} \left( 1 + {\rm cos} \left( \pi \, \frac{ \frac{\hbar^2 |\bf G|^2 }{2 m_e} - {\tt ENCUTGWSOFT}}{ {\tt ENCUTGW - ENCUTGWSOFT}} \right) \right) \qquad \mbox{for} \quad \frac{\hbar^2 |\bf G|^2 }{2 m_e} > {\tt ENCUTGWSOFT} \]

Related Tags and Sections

PRECFOCK, ENCUT, ENCUTGW, GW calculations

---

Contents