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Difference between revisions of "PHON NSTRUCT"

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This feature is only available from VASP version 6.0 or higher.
 
This feature is only available from VASP version 6.0 or higher.
  
For {{TAG|PHON_NSTRUCT}}<0 the eigenvalues and eigenvectors of the dynamic matrix are written to the file {{TAG|DYNMATFULL}}.
+
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.
 
For {{TAG|PHON_NSTRUCT}}=0 the ZG configuration{{cite|zacharias:prb:2016}} (one-shot) method is executed.

Latest revision as of 06:00, 30 March 2020

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 Sections

PHON_LMC, PHON_LBOSE, PHON_NTLIST, PHON_TLIST, TEBEG

Examples that use this tag

References