PHON NSTRUCT: Difference between revisions
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{{DISPLAYTITLE:PHON_NSTRUCT}} | |||
{{TAGDEF|PHON_NSTRUCT|[integer]|none}} | {{TAGDEF|PHON_NSTRUCT|[integer]|none}} | ||
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== Related | == Related tags and articles == | ||
{{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}} | {{TAG|PHON_LMC}}, {{TAG|PHON_LBOSE}}, {{TAG|PHON_NTLIST}}, {{TAG|PHON_TLIST}}, {{TAG|TEBEG}} | ||
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[[Category:INCAR]][[Category:Lattice Vibrations]][[Category:Electron-phonon interactions]][[Category:VASP6]] | [[Category:INCAR tags]][[Category:Lattice Vibrations]][[Category:Electron-phonon interactions]][[Category:VASP6]] | ||
Revision as of 17:01, 6 April 2022
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