LCALCPOL

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Revision as of 11:25, 19 March 2011 by Mmars (talk | contribs)

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. ) in a single run (unlike LBERRY=.TRUE.).

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