PHON_DIELECTRIC

PHON_DIELECTRIC = [3x3 real] 

Default: PHON_DIELECTRIC

= None

Description: PHON_DIELECTRIC sets the static dielectric tensor to be used for the dipole-dipole corrections in the computation of the phonon dispersion. This is only used when LPHON_POLAR=.TRUE.

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If the material is non-metallic and polar (i.e. two or more atoms in the unit cell carry nonzero Born effective charge tensors), a special treatment of the long-range dipole-dipole interaction is required to obtain a smooth phonon dispersion. This is activated by setting LPHON_POLAR=.TRUE. and supplying the static dielectric tensor (PHON_DIELECTRIC) and the Born-effective charges (PHON_BORN_CHARGES) which can be obtained in a separate VASP calculation using the LEPSILON or LCALCEPS tag. The dipole-dipole part of the interatomic force-constants is evaluated using an Ewald summation with the number of $\mathbf{G}$ vectors determined by the cutoff length (PHON_G_CUTOFF).

Mind: Only available as of VASP 6.3.2.

Related tags and articles

QPOINTS, LPHON_DISPERSION, PHON_NWRITE, LPHON_POLAR, PHON_BORN_CHARGES, PHON_G_CUTOFF

Examples that use this tag