Electron-phonon interactions from Monte-Carlo sampling: Difference between revisions
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First of all this method needs a sufficiently large super cell. | First of all this method needs a sufficiently large super cell. | ||
It also involves phonon calculations for the <math>\Gamma</math> point (see {{TAG|Phonons from finite differences}}). | It also involves phonon calculations for the <math>\Gamma</math> point (see {{TAG|Phonons from finite differences}}). So many tags in the {{TAG|INCAR}} will be used from the phonon calculations. | ||
To enable electron-phonon interactions from MC methods {{TAG|PHON_LMC}}=''.TRUE.'' has to be set in the {{TAG|INCAR}} file. | |||
== Full MC sampling == | |||
The tag {{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 {{TAG|TEBEG}}=0 is also needed to choose the temperature at which the sampling is run. | |||
Additionally the {{TAG|PHON_LBOSE}} can be set ''.TRUE.'' or ''.FALSE.'' (default {{TAG|PHON_LBOSE}}=''.TRUE.''), which selects Bose-Einstein or Maxwell-Boltzmann statistics, respectively. | |||
== ZG configuration (one-shot sampling) | |||
A sample {{TAG|INCAR}} file for the | |||
Revision as of 10:02, 9 April 2019
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.
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.
== ZG configuration (one-shot sampling)
A sample INCAR file for the