PHON NSTRUCT: Difference between revisions
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{{TAGDEF|PHON_NSTRUCT|[integer]| | {{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. | ||
---- | ---- | ||
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}} | |||
{{sc|PHON_NSTRUCT|Examples|Examples that use this tag}} | |||
{{ | |||
== References == | == References == | ||
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---- | ---- | ||
[[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