ELPH SELFEN TEMPS RANGE: Difference between revisions
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* ''u'' is the upper limit of the temperature range. | * ''u'' is the upper limit of the temperature range. | ||
* ''n'' is the number of steps between the two limits. | * ''n'' is the number of steps between the two limits. | ||
<!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial | <!--This can be useful for producing contour plots, e.g., of the ZT figure of merit link to elph-part5 tutorial--> | ||
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: | 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. This is printed in the {{FILE|OUTCAR}} file: | ||
elph_selfen_temps= | elph_selfen_temps= | ||
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700.000 | 700.000 | ||
At each temperature an electron-phonon calculation is performed, rather than defining it manually using {{TAG|ELPH_SELFEN_TEMPS}}. | |||
==Related tags and articles== | ==Related tags and articles== | ||
* [[Transport coefficients including electron-phonon scattering|Transport calculations]] | * [[Transport coefficients including electron-phonon scattering|Transport calculations]] | ||
* [[Electron-phonon accumulators]] | * [[Electron-phonon accumulators]] | ||
* [[Chemical potential in electron-phonon interactions]] | |||
* {{TAG|ELPH_RUN}} | * {{TAG|ELPH_RUN}} | ||
* {{TAG|ELPH_SELFEN_MU}} | * {{TAG|ELPH_SELFEN_MU}} | ||
* {{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}} | ||
Latest revision as of 10:37, 21 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.