NEDOS: Difference between revisions

Latest revision as of 13:46, 17 October 2024

NEDOS = [integer]
Default: NEDOS = $301$

Description: Number of grid points for the electronic density of states (DOS) and dielectric function.

The energy range between EMIN and EMAX is divided into NEDOS intervals to obtain the grid points. The DOS for the corresponding energy is written in the DOSCAR file.

Tip: Compare the DOS to the integrated DOS (also written on DOSCAR) to check if the default NEDOS is too small to resolve narrow peaks properly. At least one peak should show up at every step of the integrated DOS.

The smallest peak widths from the dispersion of the respective bands can be estimated by having a look at the Kohn-Sham eigenvalues written in OUTCAR. NEDOS has to be chosen sufficiently large to resolve this dispersion. In addition, the energy interval defined by EMIN and EMAX can be modified.

NEDOS is also used to set the total number of frequency points when calculating the dielectric function.

@@ Line 1: / Line 1: @@
 {{TAGDEF|NEDOS|[integer]|<math>301</math>}}
-Description: {{TAG|NEDOS}} specifies the number of grid points on which the DOS is evaluated
+Description: Number of grid points for the electronic [[density of states]] (DOS) and [[dielectric function]].
 ----
 The energy range between {{TAG|EMIN}} and {{TAG|EMAX}} is divided into
-{{TAG|NEDOS}} intervals, the DOS for each corresponding energy is written in
+{{TAG|NEDOS}} intervals to obtain the grid points. The DOS for the corresponding energy is written in the {{FILE|DOSCAR}} file.
-{{FILE|DOSCAR}}.
+{{NB|tip|Compare the DOS to the integrated DOS (also written on {{FILE|DOSCAR}}) to check if the default {{TAG|NEDOS}} is too small to resolve narrow peaks properly. At least one peak should show up at every step of the integrated DOS.}}
+The smallest peak widths from the dispersion of the respective bands can be estimated by having a look at the Kohn-Sham eigenvalues written in {{FILE|OUTCAR}}. {{TAG|NEDOS}} has to be chosen sufficiently large to resolve this dispersion. In addition, the
-'''Mind''': If the DOS has narrow peaks, the default {{TAG|NEDOS}} may be too
-small to resolve all peaks properly. It may be helpful to compare the DOS
-to the integrated DOS (also written on {{FILE|DOSCAR}}) to find out whether
-this is the case: at least one peak should show up at every step of the integrated DOS.
-If so, the smallest peak widths from the dispersion of
-the respective bands can be estimated by having a look at the Kohn-Sham eigenvalues written
-in {{FILE|OUTCAR}}. {{TAG|NEDOS}} has to be chosen sufficiently large to resolve this dispersion. Alternatively, the
 energy interval defined by {{TAG|EMIN}} and {{TAG|EMAX}} can be modified.
-{{TAG|NEDOS}} is also used to set the total number of frequency points when calculating the dielectric function.
+{{TAG|NEDOS}} is also used to set the total number of frequency points when calculating the [[dielectric function]].
 == Related tags and articles ==
 {{TAG|EMIN}}, {{TAG|EMAX}},
@@ Line 22: / Line 15: @@
 {{sc|NEDOS|Examples|Examples that use this tag}}
-----
-[[Category:INCAR]][[Category:Electronic minimization]][[Category:Density of states]]
+[[Category:INCAR tag]][[Category:Density of states]][[Category:Dielectric properties]]