PHON NSTRUCT: Difference between revisions

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.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:PHON_NSTRUCT}}
 {{TAGDEF|PHON_NSTRUCT|[integer]|none}}
@@ Line 4: / Line 5: @@
 ----
 This feature is only available from VASP version 6.0 or higher.
+For {{TAG|PHON_NSTRUCT}}=-1 the eigenvalues and eigenvectors of the dynamic matrix are written to the file {{TAG|DYNMATFULL}}.
 For {{TAG|PHON_NSTRUCT}}=0 the ZG configuration{{cite|zacharias:prb:2016}} (one-shot) method is executed.
@@ Line 11: / Line 14: @@
 For further usage of this tag see: {{TAG|Electron-phonon interactions from Monte-Carlo sampling}}.
+== Related tags and articles ==
-== Related Tags and Sections ==
 {{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}}
@@ Line 21: / Line 23: @@
 ----
-[[Category:INCAR]][[Category:Lattice Vibrations]][[Category:Electron-phonon interactions]][[Category:VASP6]]
+[[Category:INCAR tag]][[Category:Electron-phonon interactions]][[Category:Phonons]]