LPHON DISPERSION: Difference between revisions

From VASP Wiki
No edit summary
 
(3 intermediate revisions by 2 users not shown)
Line 1: Line 1:
{{DISPLAYTITLE:LPHON_DISPERSION}}
{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }}
{{TAGDEF|LPHON_DISPERSION|.TRUE. {{!}} .FALSE. }}
{{DEF|LPHON_DISPERSION|.FALSE.|}}
{{DEF|LPHON_DISPERSION|.FALSE.|}}
Line 6: Line 7:
----
----


After the computation of the force-constants using finite differences ({{TAG|IBRION}}=5,6) or density functional perturbation theory ({{TAG|IBRION}}=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting {{TAG|LPHON_DISPERSION}}=.TRUE.
After the computation of the force constants using finite differences ({{TAG|IBRION}}=5,6) or density-functional perturbation theory ({{TAG|IBRION}}=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting {{TAG|LPHON_DISPERSION}}=.TRUE.
{{NB|mind| Only available as of VASP 6.3.2.}}
{{NB|mind| Only available as of VASP 6.3.2.}}


==Related tags and articles==
==Related tags and articles==
{{FILE| QPOINTS}},
{{FILE| QPOINTS}},
{{TAG | LPHON_DISPERSION}},
{{TAG | PHON_NWRITE}},
{{TAG | PHON_NWRITE}},
{{TAG | LPHON_POLAR}},
{{TAG | LPHON_POLAR}},
{{TAG | PHON_DIELECTRIC}},
{{TAG | PHON_DIELECTRIC}},
{{TAG | PHON_BORN_CHARGES}},
{{TAG | PHON_BORN_CHARGES}},
{{TAG | PHON_G_CUTOFF}},
{{TAG | PHON_G_CUTOFF}}
{{TAG | PHON_DOS}},
{{TAG | PHON_SIGMA}},
{{TAG | PHON_NEDOS}}


{{sc|LPHON_DISPERSION|Examples|Examples that use this tag}}
{{sc|LPHON_DISPERSION|Examples|Examples that use this tag}}


[[Category:INCAR tag]][[Category:Phonons]]
[[Category:INCAR tag]][[Category:Phonons]]

Latest revision as of 09:16, 20 July 2022

LPHON_DISPERSION = .TRUE. | .FALSE. 

Default: LPHON_DISPERSION = .FALSE.

Description: LPHON_DISPERSION requests the calculation of the phonon dispersion along the q-point path supplied in file QPOINTS (same format as KPOINTS).


After the computation of the force constants using finite differences (IBRION=5,6) or density-functional perturbation theory (IBRION=7,8) on a supercell it is possible to compute the phonon dispersion for the equivalent primitive cell determined by VASP by setting LPHON_DISPERSION=.TRUE.

Mind: Only available as of VASP 6.3.2.

Related tags and articles

QPOINTS, PHON_NWRITE, LPHON_POLAR, PHON_DIELECTRIC, PHON_BORN_CHARGES, PHON_G_CUTOFF

Examples that use this tag