PHON NSTRUCT: Difference between revisions

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{{TAGDEF|PHON_NSTRUCT|[integer]|NONE}}
{{DISPLAYTITLE:PHON_NSTRUCT}}
{{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.  
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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}}=-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.
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For {{TAG|PHON_NSTRUCT}}>0 that many MC structures are prepared.
For {{TAG|PHON_NSTRUCT}}>0 that many MC structures are prepared.


For 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 ==
 
{{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}}
 
== Related Tags and Sections ==
{{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}


{{sc|PHON_NSTRUCT|Examples|Examples that use this tag}}
{{sc|PHON_NSTRUCT|Examples|Examples that use this tag}}
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[[Category:INCAR]][[Category:Lattice Vibrations]][[Category:Electron-phonon interactions]][[Category:VASP6]]
[[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

Examples that use this tag

References