LCALCPOL: Difference between revisions
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Description: {{TAG|LCALCPOL}}=.TRUE. switches on the evaluation of the Berry phase expressions for the macroscopic electronic polarization in accordance with the so-called [[Berry_phases_and_finite_electric_fields#Modern_Theory_of_Polarization|Modern Theory of Polarization]]. | Description: {{TAG|LCALCPOL}}=.TRUE. switches on the evaluation of the Berry phase expressions for the macroscopic electronic polarization in accordance with the so-called [[Berry_phases_and_finite_electric_fields#Modern_Theory_of_Polarization|Modern Theory of Polarization]]. | ||
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For {{TAG|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, i=1,2,3, (i.e. Σ | For {{TAG|LCALCPOL}}=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors '''G'''<sub>i</sub>, i=1,2,3, (i.e. Σ<sub>i</sub> '''P'''·'''G'''<sub>i</sub>) in a single run (unlike {{TAG|LBERRY}}=.TRUE.). | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 11:46, 19 March 2011
LCALCPOL = .TRUE. | .FALSE.
Default: LCALCPOL = .FALSE.
Description: LCALCPOL=.TRUE. switches on the evaluation of the Berry phase expressions for the macroscopic electronic polarization in accordance with the so-called Modern Theory of Polarization.
For LCALCPOL=.TRUE., VASP calculates the electronic contribution to the polarization, along the three reciprocal lattice vectors Gi, i=1,2,3, (i.e. Σi P·Gi) in a single run (unlike LBERRY=.TRUE.).
Related Tags and Sections
LCALCEPS, EFIELD_PEAD, LPEAD, IPEAD, LBERRY, IGPAR, NPPSTR, DIPOL, Berry phases and finite electric fields