ELPH SELFEN TEMPS RANGE: Difference between revisions
No edit summary |
|||
| Line 34: | Line 34: | ||
* {{TAG|ELPH_SELFEN_MU_RANGE}} | * {{TAG|ELPH_SELFEN_MU_RANGE}} | ||
* {{TAG|ELPH_SELFEN_CARRIER_DEN}} | * {{TAG|ELPH_SELFEN_CARRIER_DEN}} | ||
* {{TAG|ELPH_SELFEN_CARRIER_DEN_RANGE}} | |||
* {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | * {{TAG|ELPH_SELFEN_CARRIER_PER_CELL}} | ||
* {{TAG|ELPH_SELFEN_TEMPS}} | * {{TAG|ELPH_SELFEN_TEMPS}} | ||
Revision as of 14:26, 17 October 2025
ELPH_SELFEN_TEMPS_RANGE = [real array]
Description: The range of temperatures (in K) at which to compute the phonon-mediated electron self-energy and transport coefficients.
| Mind: Available as of VASP 6.5.0 |
This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a transport calculation.
A range of temperatures can be defined using ELPH_SELFEN_TEMPS_RANGE = l u n, where:
- l is the lower limit of the temperature range.
- u is the upper limit of the temperature range.
- n is the number of steps between the two limits.
For example, ELPH_SELFEN_TEMPS_RANGE = 0 700 41 would create a list of 41 points from 0 K to 700 K. This is printed in the OUTCAR file:
elph_selfen_temps=
0.000
17.500
35.000
...
665.000
682.500
700.000
At each temperature an electron-phonon calculation is performed, rather than defining it manually using ELPH_SELFEN_TEMPS.