LSCK: Difference between revisions
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{{TAGDEF|LSCK|[logical]| .FALSE.}} | {{TAGDEF|LSCK|[logical]| .FALSE.}} | ||
{{NB|important|Up to vasp.6.2, the default was {{TAG|LSCK}}{{=}} .TRUE.}} | |||
Description: {{TAG|LSCK}}=True switches on | ----Description: {{TAG|LSCK}}=.True. switches on the squeezed Coulomb kernel. | ||
If {{TAG|LSCK}} is set to .TRUE., the squeezed Coulomb kernel is used instead of the [[ENCUTGWSOFT|cosine window]] {{cite|riemelmoser:jcp:2020}}: | If {{TAG|LSCK}} is set to .TRUE., the squeezed Coulomb kernel is used instead of the [[ENCUTGWSOFT|cosine window]] {{cite|riemelmoser:jcp:2020}}: | ||
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\qquad \mbox{for} \quad \mathrm{ENCUTGWSOFT}=\frac{\hbar^2G_{min}^2}{2m_e}<\frac{\hbar^2 G^2}{2m_e}<\frac{\hbar^2G_{max}^2}{2m_e}=\mathrm{ENCUTGW}</math> | \qquad \mbox{for} \quad \mathrm{ENCUTGWSOFT}=\frac{\hbar^2G_{min}^2}{2m_e}<\frac{\hbar^2 G^2}{2m_e}<\frac{\hbar^2G_{max}^2}{2m_e}=\mathrm{ENCUTGW}</math> | ||
This kernel 'squeezes' the contributions from large wave vectors <math>G>G_{max}</math> into the window given by {{TAG|ENCUTGWSOFT}}. Effectively, this extrapolates the random-phase-approximation–correlation energy to the {{TAG|ENCUTGW}} <math>\to \infty</math> limit, assuming that the basis set incompleteness error falls off as <math>1/</math>{{TAG|ENCUTGW}}<math>^{3/2}</math>. | This kernel 'squeezes' the contributions from large wave vectors <math>G>G_{max}</math> into the window given by {{TAG|ENCUTGWSOFT}}. Effectively, this extrapolates the random-phase-approximation–correlation energy to the {{TAG|ENCUTGW}} <math>\to \infty</math> limit, assuming that the basis-set-incompleteness error falls off as <math>1/</math>{{TAG|ENCUTGW}}<math>^{3/2}</math>. | ||
== Related | == Related tags and articles == | ||
{{TAG|ENCUTGW}}, | {{TAG|ENCUTGW}}, | ||
{{TAG|GW calculations}} | {{TAG|GW calculations}} | ||
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{{sc|LSCK|Examples|Examples that use this tag}} | {{sc|LSCK|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Many- | [[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:ACFDT]] | ||
Latest revision as of 08:41, 29 August 2024
LSCK = [logical]
Default: LSCK = .FALSE.
| Important: Up to vasp.6.2, the default was LSCK= .TRUE. |
Description: LSCK=.True. switches on the squeezed Coulomb kernel.
If LSCK is set to .TRUE., the squeezed Coulomb kernel is used instead of the cosine window [1]:
This kernel 'squeezes' the contributions from large wave vectors into the window given by ENCUTGWSOFT. Effectively, this extrapolates the random-phase-approximation–correlation energy to the ENCUTGW limit, assuming that the basis-set-incompleteness error falls off as ENCUTGW.
Related tags and articles
ENCUTGW, GW calculations ACFDT/RPA calculations