PHON NSTRUCT: Difference between revisions
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{{TAGDEF|PHON_NSTRUCT|[integer]|none}} | {{TAGDEF|PHON_NSTRUCT|[integer]|none}} | ||
Description: | Description: Sets the number of structures for electron-phonon interactions from Monte-Carlo (MC) sampling. | ||
---- | ---- | ||
For {{TAG|PHON_NSTRUCT}}=-1 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}}. | ||
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For further 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}}. | ||
{{NB|mind|This feature is available for VASP >{{=}} 6.0.}} | |||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}} | [[Electron-phonon interactions from Monte-Carlo sampling]], {{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}} | ||
Latest revision as of 13:30, 16 May 2025
PHON_NSTRUCT = [integer]
Default: PHON_NSTRUCT = none
Description: Sets the number of structures for electron-phonon interactions from Monte-Carlo (MC) sampling.
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.
| Mind: This feature is available for VASP >= 6.0. |
Related tags and articles
Electron-phonon interactions from Monte-Carlo sampling, PHON_LMC, PHON_LBOSE, PHON_NTLIST, PHON_TLIST, TEBEG