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. &Sigma;<sub>i</sub> '''P'''&middot;'''G'''<sub>i</sub>) in a single run (unlike {{TAG|LBERRY}}=.TRUE.).
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. &Sigma;<sup>3</sup><sub>i=1</sub> '''P'''&middot;'''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. Σ3i=1 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


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