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Difference between revisions of "PHON NSTRUCT"

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{{TAGDEF|PHON_NSTRUCT|[integer]|NONE}}
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{{TAGDEF|PHON_NSTRUCT|[integer]|none}}
  
 
Description: This flag sets the number of structures for electron-phonon interactions from Monte-Carlo (MC) sampling.  
 
Description: This flag sets the number of structures for electron-phonon interactions from Monte-Carlo (MC) sampling.  

Revision as of 10:40, 19 April 2019

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=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