Electron-phonon interactions from Monte-Carlo sampling: Difference between revisions
No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
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 [math]\displaystyle{ \Gamma }[/math] 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