ELPH SELFEN TEMPS RANGE: Difference between revisions
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<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?--> | <!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial + add in the list of mu in the OUTCAR?--> | ||
For example, {{TAGO|ELPH_SELFEN_TEMPS_RANGE|0 700 41}} would create a list of <b> | For example, {{TAGO|ELPH_SELFEN_TEMPS_RANGE|0 700 41}} would create a list of <b>41</b> points from 0 K to 700 K: | ||
elph_selfen_temps= | |||
0.000 | |||
17.500 | |||
35.000 | |||
... | |||
665.000 | |||
682.500 | |||
700.000 | |||
which is printed in the {{FILE|OUTCAR}} file. | |||
==Related tags and articles== | ==Related tags and articles== | ||
Revision as of 14:29, 15 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:
elph_selfen_temps=
0.000
17.500
35.000
...
665.000
682.500
700.000
which is printed in the OUTCAR file.