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ENCUTGWSOFT soft cutoff for Coulomb kernel


 ENCUTGWSOFT  = real number (energy cutoff for response function)
default: ENCUTGWSOFT = ENCUTGW $\times 0.8$ for ACFDT, otherwise ENCUTGWSOFT = ENCUTGW.

The flag allows to truncate the Coulomb kernel slowly between the 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:

\begin{displaymath}
v_{\bf G} = \frac{4 \pi e^2} {\vert \bf G\vert^2} \frac{1}{2...
...d \frac{\hbar^2 \vert\bf G\vert^2 }{2 m_e} > {\tt ENCUTGWSOFT}
\end{displaymath}



Georg Kresse
2009-04-23