PHON G CUTOFF: Difference between revisions
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{{TAGDEF|PHON_G_CUTOFF| [3x3xNIONS real] }} | {{TAGDEF|PHON_G_CUTOFF| [3x3xNIONS real] }} | ||
{{DEF|PHON_G_CUTOFF|None|}} | {{DEF|PHON_G_CUTOFF|None|}} | ||
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{{TAG | PHON_DIELECTRIC}}, | {{TAG | PHON_DIELECTRIC}}, | ||
{{TAG | PHON_BORN_CHARGES}}, | {{TAG | PHON_BORN_CHARGES}}, | ||
{{TAG | PHON_DOS}}, | {{TAG | PHON_DOS}}, | ||
{{TAG | PHON_SIGMA}}, | {{TAG | PHON_SIGMA}}, | ||
Revision as of 08:23, 20 July 2022
PHON_G_CUTOFF = [3x3xNIONS real]
| Default: PHON_G_CUTOFF | = None |
Description: PHON_G_CUTOFF sets the cutoff radius in reciprocal space used to determine the number of G-vectors involved in the Ewald sum in polar phonon calculations.
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_BORN_CHARGES, PHON_DOS, PHON_SIGMA, PHON_NEDOS