PHON BORN CHARGES: Difference between revisions
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{{DISPLAYTITLE:PHON_BORN_CHARGES}} | |||
{{TAGDEF|PHON_BORN_CHARGES| [3x3xNIONS real] }} | {{TAGDEF|PHON_BORN_CHARGES| [3x3xNIONS real] }} | ||
{{DEF|PHON_BORN_CHARGES|None|}} | {{DEF|PHON_BORN_CHARGES|None|}} | ||
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{{TAG | LPHON_POLAR}}, | {{TAG | LPHON_POLAR}}, | ||
{{TAG | PHON_DIELECTRIC}}, | {{TAG | PHON_DIELECTRIC}}, | ||
{{TAG | PHON_G_CUTOFF}}, | {{TAG | PHON_G_CUTOFF}}, | ||
{{TAG | PHON_DOS}}, | {{TAG | PHON_DOS}}, | ||
Revision as of 08:21, 20 July 2022
PHON_BORN_CHARGES = [3x3xNIONS real]
| Default: PHON_BORN_CHARGES | = None |
Description: PHON_BORN_CHARGES sets the Born effective charges to be used for the dipole-dipole corrections in the computation of the phonon dispersion. This is only used when LPHON_POLAR=.TRUE.
If the material is polar (i.e. has more than one different atom type) 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 on a separate VASP run using the LEPSILON or LCALCEPS tag. The long-range part is evaluated using an Ewald sum with the number of G-vectors in reciprocal space being determined using a 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_DIELECTRIC, PHON_G_CUTOFF, PHON_DOS, PHON_SIGMA, PHON_NEDOS