LPHON DISPERSION: Difference between revisions
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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.}} | ||
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