Keyword Analysis & Research: lcalcpol

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What does lcalcpol mean?

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

What is the default lcalcpol value?

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

How does VASP calculate the ion-clamped static dielectric tensor?

For LCALCEPS =.TRUE., VASP calculates the ion-clamped static dielectric tensor from the self-consistent response to a finite electric field 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.

What is the default value for lcalceps?

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


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