PHON_NSTRUCT

PHON_NSTRUCT = [integer]
Default: PHON_NSTRUCT = none 

Description: Sets the number of structures for electron-phonon interactions from Monte-Carlo (MC) sampling.

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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 (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

Examples that use this tag

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