LSCK

LSCK = [logical]
Default: LSCK = .FALSE. 

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

$v_{G}=4\pi e^{2}{\frac {(G_{max}-G_{min})(G_{max}-G)}{(G_{min}^{2}-G(2G_{min}-G_{max}))^{2}}}\qquad {\mbox{for}}\quad \mathrm {ENCUTGWSOFT} ={\frac {\hbar ^{2}G_{min}^{2}}{2m_{e}}}<{\frac {\hbar ^{2}G^{2}}{2m_{e}}}<{\frac {\hbar ^{2}G_{max}^{2}}{2m_{e}}}=\mathrm {ENCUTGW}$

This kernel squeezes contributions from large wave vectors $G>G_{max}$ into the window given by ENCUTGWSOFT. Effectively, this extrapolates the RPA correlation energy to the ENCUTGW $\to \infty$ limit, assuming that the basis set incompleteness error falls off as $1/\mathrm {ENCUTGW} ^{3/2}$.

Related Tags and Sections

ENCUTGW, GW calculations ACFDT/RPA calculations

Examples that use this tag

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