PHON NSTRUCT: Difference between revisions

Revision as of 07:21, 8 September 2022

PHON_NSTRUCT = [integer]
Default: PHON_NSTRUCT = none

Description: This flag sets the number of structures for electron-phonon interactions from Monte-Carlo (MC) sampling.

This feature is only available from VASP version 6.0 or higher.

For PHON_NSTRUCT=-1 the eigenvalues and eigenvectors of the dynamic matrix are written to the file DYNMATFULL.

For PHON_NSTRUCT=0 the ZG configuration^[1] (one-shot) method is executed.

For PHON_NSTRUCT>0 that many MC structures are prepared.

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	[[Category:INCAR tag]][[Category:Electron-phonon interactions]][[Category:VASP6]]		[[Category:INCAR tag]][[Category:Electron-phonon interactions]][[Category:Phonons]][[Category:VASP6]]