PHON NSTRUCT: Difference between revisions
No edit summary |
No edit summary |
||
| Line 24: | Line 24: | ||
---- | ---- | ||
[[Category:INCAR tag]][[Category: | [[Category:INCAR tag]][[Category:Phonons]][[Category:Electron-phonon interactions]][[Category:VASP6]] | ||
Revision as of 10:37, 19 July 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.
For further usage of this tag see: Electron-phonon interactions from Monte-Carlo sampling.
Related tags and articles
PHON_LMC, PHON_LBOSE, PHON_NTLIST, PHON_TLIST, TEBEG