PHON NSTRUCT: Difference between revisions
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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}}<0 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. | ||
Revision as of 05:40, 30 March 2020
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<0 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 Sections
PHON_LMC, PHON_LBOSE, PHON_NTLIST, PHON_TLIST, TEBEG