Electron-phonon interactions from Monte-Carlo sampling

From VASP Wiki
Revision as of 10:07, 9 April 2019 by Karsai (talk | contribs)

Important: This feature will be only available from VASP6.0 or higher.

First of all this method needs a sufficiently large super cell. It also involves phonon calculations for the point (see Phonons from finite differences). So many tags in the INCAR will be used from the phonon calculations.

To enable electron-phonon interactions from MC methods PHON_LMC=.TRUE. has to be set in the INCAR file. Also IBRION=6 has to be selected (the MC method is currently only implemented for IBRION=6).

Full MC sampling

The tag PHON_NSTRUCT sets the number of structures generated due to the MC sampling. Convergence of the observable with respect to this number should be monitored.

The tag TEBEG=0 is also needed to choose the temperature at which the sampling is run.

Additionally the PHON_LBOSE can be set .TRUE. or .FALSE. (default PHON_LBOSE=.TRUE.), which selects Bose-Einstein or Maxwell-Boltzmann statistics, respectively.

A sample INCAR file for 0 K looks like the following: 

System = DEFAULT
PREC = Accurate
ISMEAR = 0; SIGMA = 0.1;
IBRION = 6

PHON_LMC = .TRUE.
PHON_NSTRUCT = 100
TEBEG = 0.0


== ZG configuration (one-shot sampling)


A sample INCAR file for the



Retrieved from "https://www.vasp.at/wiki/index.php?title=Electron-phonon_interactions_from_Monte-Carlo_sampling&oldid=7564"