LRPA: Difference between revisions
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== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG|LEPSILON}}, | {{TAG|LEPSILON}}, | ||
{{TAG|LCALCEPS}} | {{TAG|LCALCEPS}}, | ||
{{TAG|LHARTREE}}, | {{TAG|LHARTREE}}, | ||
{{TAG|LADDER}} | {{TAG|LADDER}} | ||
Revision as of 13:40, 15 September 2017
LRPA = .TRUE. | .FALSE.
Default: LRPA = .FALSE.
Description: LRPA=.TRUE. includes local field effect on the Hartree level only.
For LRPA=.TRUE. local field effect are included on the Hartree level only. This means that cell periodic microscopic changes of the local potential related to the change of the Hartree potential are included.
For LRPA=.FALSE. changes of the Hartree and the exchange correlation potential are included. This usually increases the dielectric constants. The final values for the dielectric tensor can be found in the OUTCAR file after the lines.
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in RPA (Hartree))
For LRPA=.FALSE. the dielectric tensor is written after the lines:
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
The dielectric tensor excluding local field effects is always calculated (irregardless of LRPA). The piezoelectric tensors and the Born effective charges as well as the ionic contributions the to dielectric tensor are only calculated for LRPA=.FALSE..
Related Tags and Sections
LEPSILON, LCALCEPS, LHARTREE, LADDER