WIEN2k-FAQ: DOS is calculated only up to a certain (low) energy
©2001 by P. Blaha, K. Schwarz and J. Luitz
For some cases, the standard inputs provide a DOS only for energies close to
EF, but not for higher energies, even when you specify a large E-range in
The reason for that is, that the DOS is truncated at the lowest energy of
the last fully available band in order to avoid plotting of an incomplete DOS.
The solution is:
- Edit case.in1 and increase the energy range: Increase
E-max from 1.5 to a larger value (e.g. 2.5 or more).
- Rerun "x lapw1" and "x lapw2 -qtl". This produces a case.qtl file
with more bands.
- Rerun tetra.