PHON NSTRUCT: Difference between revisions
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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 Sections == | == Related Tags and Sections == | ||
Revision as of 13:43, 9 April 2019
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 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, {{TAG|TEBEG}