LCALCEPS

From VASP Wiki
Revision as of 12:59, 19 March 2011 by Mmars (talk | contribs)

LCALCEPS = .TRUE. | .FALSE.
Default: LCALCEPS = .FALSE. 

Description: for LCALCEPS=.TRUE. the macroscopic ion-clamped static dielectric tensor, Born effective charge tensors, and the ion-clamped piezoelectric tensor of the system are determined from the response to finite electric fields.


For LCALCEPS=.TRUE., VASP calculates the ion-clamped static dielectric tensor

the Born effective charge tensors

and the ion-clamped piezoelectric tensor of the system

from the self-consistent response to finite electric fields ε. In this case, the "response" of the system is the change in the polarization P, the Hellmann-Feynman forces F, and the stress tensor σ.

Related Tags and Sections

LEPSILON, LCALCPOL, EFIELD_PEAD, LPEAD, IPEAD, LBERRY, IGPAR, NPPSTR, DIPOL, Berry phases and finite electric fields


Contents