ENCUTGWSOFT

ENCUTGWSOFT = [real] 

Default: ENCUTGWSOFT	= ENCUTGW[math]\displaystyle{ \times 0.8 }[/math]	for ALGO=ACFDT
	= ENCUTGW[math]\displaystyle{ \times 0.8 }[/math]	as of VASP.6.3
	= ENCUTGW	else

Important: For vasp.6.3 and later releases ENCUTGWSOFT always defaults to ENCUTGW[math]\displaystyle{ \times 0.8 }[/math].

Descprition: The flag ENCUTGWSOFT sets the energy cutoff for response function, such that it allows to truncate the Coulomb kernel slowly between the energy specified by ENCUTGWSOFT and ENCUTGW using a cosine window function.

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This usually leads to much smoother energy-volume curves in ACFDT calculations and MP2 calculations. The modified Coulomb kernel is in this case: [math]\displaystyle{ v_{G} = \frac{4 \pi e^2} {G^2} \frac{1}{2} \left( 1 + \cos \left( \pi \, \frac{ \frac{\hbar^{2} G^2 }{2 m_e} - \mathrm{ ENCUTGWSOFT} }{ \mathrm{ENCUTGW} - \mathrm{ENCUTGWSOFT}} \right) \right) \qquad \mbox{for} \quad \frac{\hbar^2 G^2 }{2 m_e} \gt \mathrm{ENCUTGWSOFT} }[/math]

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

[math]\displaystyle{ 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^2G_{min}^2}{2m_e}\lt \frac{\hbar^2 G^2}{2m_e}\lt \frac{\hbar^2G_{max}^2}{2m_e}=\mathrm{ENCUTGW} }[/math]

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

Related tags and articles

PRECFOCK, ENCUT, ENCUTGW, GW calculations, LSCK

Examples that use this tag

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