ELPH SELFEN MU: Difference between revisions

From VASP Wiki
No edit summary
No edit summary
 
(3 intermediate revisions by the same user not shown)
Line 15: Line 15:
   Fermi energy:        3.5314189274 eV (dense k-point grid)
   Fermi energy:        3.5314189274 eV (dense k-point grid)


In this example, {{TAG|ELPH_SELFEN_MU|0.1}} means that the chemical potential will be set to 3.5314189274+0.1 eV.
In this example, {{TAGO|ELPH_SELFEN_MU|0.1}} means that the chemical potential will be set to 3.5314189274+0.1 eV.
This can be verified <tt>Chemical potential calculation</tt> section of the {{FILE|OUTCAR}} file.
This can be verified <tt>Chemical potential calculation</tt> section of the {{FILE|OUTCAR}} file.


Line 41: Line 41:
These, in turn, can be converted to a carrier density by dividing be the volume of the unit cell.
These, in turn, can be converted to a carrier density by dividing be the volume of the unit cell.
If more than one value is present in {{TAG|ELPH_SELFEN_MU}}, more columns are added to the list of chemical potentials above and more instances of the electron self-energy due to electron-phonon coupling accumulators are created.
If more than one value is present in {{TAG|ELPH_SELFEN_MU}}, more columns are added to the list of chemical potentials above and more instances of the electron self-energy due to electron-phonon coupling accumulators are created.
The number of rows is governed by the list of temperatures in {{TAG|ELPH_SELFEN_TEMPS}}.
The number of rows is set by the list of temperatures in {{TAG|ELPH_SELFEN_TEMPS}}.


Alternatively, one can specify the carrier density in units of <math>{m^{-3}}</math> by using the {{TAG|ELPH_SELFEN_CARRIER_DEN}} tag.
Alternatively, one can specify the carrier density in units of <math>{m^{-3}}</math> by using the {{TAG|ELPH_SELFEN_CARRIER_DEN}} tag.

Latest revision as of 10:22, 18 October 2024

   Warning: This page is under construction!
   
   This page contains information about the upcoming VASP 6.5.0 release.
   Content on this page is subject to change and may be missing important information.

ELPH_SELFEN_MU = [real array]
Default: ELPH_SELFEN_MU = 0.0 

Description: list of chemical potentials at which to compute the electron-phonon self-energy and transport coefficients.


Each chemical potential specified in the list will be added to the Fermi energy determined for the k point grid KPOINTS_ELPH. This Fermi energy might be different from the one determined in the self-consistent calculation if the k point meshes or ELPH_ISMEAR is different from ISMEAR. The Fermi energy from the self-consistent and non-self-consistent calculations can be read from the OUTCAR file. For example

$ grep "Fermi energy" OUTCAR
 Fermi energy:         3.5134142202
 Fermi energy:         3.5314189274 eV (dense k-point grid)

In this example, ELPH_SELFEN_MU = 0.1 means that the chemical potential will be set to 3.5314189274+0.1 eV. This can be verified Chemical potential calculation section of the OUTCAR file.

                  Number of electrons per cell
                  ----------------------------
T=      0.00000000    18.00000452
T=    100.00000000    18.00000536
T=    200.00000000    18.00000792
T=    300.00000000    18.00001223
T=    400.00000000    18.00001792
T=    500.00000000    18.00002315

                  ----------------------------
                      Chemical potential
                  ----------------------------
T=      0.00000000     3.63141893
T=    100.00000000     3.63141893
T=    200.00000000     3.63141893
T=    300.00000000     3.63141893
T=    400.00000000     3.63141893
T=    500.00000000     3.63141893
                  ----------------------------

For each of these chemical potentials and temperatures, the number of electrons per cell is computed and reported. These, in turn, can be converted to a carrier density by dividing be the volume of the unit cell. If more than one value is present in ELPH_SELFEN_MU, more columns are added to the list of chemical potentials above and more instances of the electron self-energy due to electron-phonon coupling accumulators are created. The number of rows is set by the list of temperatures in ELPH_SELFEN_TEMPS.

Alternatively, one can specify the carrier density in units of by using the ELPH_SELFEN_CARRIER_DEN tag.