NEDOS: Difference between revisions
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{{TAGDEF|NEDOS|[integer]|<math>301</math>}} | {{TAGDEF|NEDOS|[integer]|<math>301</math>}} | ||
Description: {{TAG|NEDOS}} specifies number of | Description: {{TAG|NEDOS}} specifies the number of grid points on which the DOS is evaluated | ||
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The energy range between {{TAG|EMIN}} and {{TAG|EMAX}} is divided into | The energy range between {{TAG|EMIN}} and {{TAG|EMAX}} is divided into | ||
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{{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 | == Related tags and articles == | ||
{{TAG|EMIN}}, {{TAG|EMAX}}, | {{TAG|EMIN}}, {{TAG|EMAX}}, | ||
{{FILE|DOSCAR}} | {{FILE|DOSCAR}} | ||
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[[Category:INCAR]][[Category:Electronic | [[Category:INCAR]][[Category:Electronic minimization]][[Category:Density of states]] | ||
Revision as of 14:30, 6 April 2022
NEDOS = [integer]
Default: NEDOS =
Description: NEDOS specifies the number of grid points on which the DOS is evaluated
The energy range between EMIN and EMAX is divided into NEDOS intervals, the DOS for each corresponding energy is written in DOSCAR.
Mind: If the DOS has narrow peaks, the default 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 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 OUTCAR. NEDOS has to be chosen sufficiently large to resolve this dispersion. Alternatively, 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.