ELPH_SELFEN_TEMPS_RANGE
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.