LPHON_READ_FORCE_CONSTANTS

From VASP Wiki
Revision as of 09:49, 1 September 2022 by Miranda.henrique (talk | contribs) (Created page with "{{DISPLAYTITLE:LPHON_READ_FORCE_CONSTANTS}} {{TAGDEF|LPHON_READ_FORCE_CONSTANTS|.TRUE. {{!}} .FALSE. }} {{DEF|LPHON_READ_FORCE_CONSTANTS|.FALSE.|}} Description: {{TAG|LPHON_R...")
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)

LPHON_READ_FORCE_CONSTANTS = .TRUE. | .FALSE. 

Default: LPHON_READ_FORCE_CONSTANTS = .FALSE.

Description: LPHON_READ_FORCE_CONSTANTS read the force constants from a vaspin.h5 file containing the force constants computed with a previous VASP run.

After the computation of the force constants using finite-differences (IBRION=5,6) or density-functional perturbation theory (IBRION=7,8) on a supercell the force constants are written to the vaspout.h5 file. To plot the phonon dispersion on a different path the user can modify the QPOINTS file and read the force constants computed previously (i.e. without performing the finite-differences computations on supercells again). To do so copy vaspout.h5 to vaspin.h5 and set LPHON_READ_FORCE_CONSTANTS=.TRUE. in the INCAR file. Note that when this is set only the phonon dispersion is performed and then VASP quits without running any additional calculation specified in the INCAR file.

Mind: Only available as of VASP 6.4.0.

Related tags and articles

QPOINTS, LPHON_DISPERSION, PHON_NWRITE, LPHON_POLAR, PHON_DIELECTRIC, PHON_BORN_CHARGES, PHON_G_CUTOFF

Examples that use this tag

Retrieved from "https://www.vasp.at/wiki/index.php?title=LPHON_READ_FORCE_CONSTANTS&oldid=18945"