ELPH SELFEN TEMPS RANGE: Difference between revisions

Latest revision as of 10:37, 21 October 2025

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.

@@ Line 12: / Line 12: @@
 * ''u'' is the upper limit of the temperature range.
 * ''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 + 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-->
-For example, {{TAGO|ELPH_SELFEN_TEMPS_RANGE|0 700 41}} would create a list of <b>101</b> points around the Fermi level between <math>E_F - 1.0</math> and <math>E_F + 1.0</math>.
+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=
+.000
+.500
+.000
+   ...
+.000
+.500
+.000
+At each temperature an electron-phonon calculation is performed, rather than defining it manually using {{TAG|ELPH_SELFEN_TEMPS}}.
 ==Related tags and articles==
 * [[Transport coefficients including electron-phonon scattering|Transport calculations]]
 * [[Electron-phonon accumulators]]
+* [[Chemical potential in electron-phonon interactions]]
 * {{TAG|ELPH_RUN}}
 * {{TAG|ELPH_SELFEN_MU}}