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Density of States

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Julien Steffen edited this page Mar 20, 2024 · 2 revisions

The calculation of the density of states for an arbitrary structure is essentially a single point calculation, where the accuracy and the number of k-points should potentially be increased (see here as well).

The only additions in comparison to a usual single point calculations are the following entries in the INCAR file:

  • LORBIT = 11 Activates the (possible) resolution of the DOS into contributions from different orbitals and/or elements.
  • ISMEAR = -5 Activates Tetrahedron Smearing.
  • NEDOS = 1001 Enhances the resolution (number of energies, for which the DOS is calculated).
  • PREC = Accurate High FFT precision should be used.

Optionally, the exact energy interval for which the DOS shall be calculated, can be given:

  • EMIN = [value] The lowest energy (KS-eigenvalue), starting point of the DOS plot.
  • EMAX = [value] The highest energy (KS-eigenvalue), ending point of the DOS plot.

After doing the calculation, the relevant information is stored into the DOSCAR file.

In order to get an actual plot of the DOS for the total system or certain atoms/orbitals, the (now deprecated) p4v program can be used, or, even better, our new partial_dos program. Its handling is quite easy and is explained in detail in the [respective wiki entry](add link).

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