PHON NSTRUCT: Difference between revisions
No edit summary |
No edit summary |
||
| (6 intermediate revisions by 2 users not shown) | |||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:PHON_NSTRUCT}} | |||
{{TAGDEF|PHON_NSTRUCT|[integer]|none}} | {{TAGDEF|PHON_NSTRUCT|[integer]|none}} | ||
| Line 13: | Line 14: | ||
For further usage of this tag see: {{TAG|Electron-phonon interactions from Monte-Carlo sampling}}. | For further usage of this tag see: {{TAG|Electron-phonon interactions from Monte-Carlo sampling}}. | ||
== Related tags and articles == | |||
== Related | |||
{{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}} | {{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}} | ||
| Line 23: | Line 23: | ||
---- | ---- | ||
[[Category:INCAR | [[Category:INCAR tag]][[Category:Electron-phonon interactions]][[Category:Phonons]] | ||
Latest revision as of 08:56, 21 February 2024
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