WIEN2k-FAQ: DOS is calculated only up to a certain (low) energy

©2001 by P. Blaha, K. Schwarz and J. Luitz

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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 case.int. 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:
  1. Edit case.in1 and increase the energy range: Increase E-max from 1.5 to a larger value (e.g. 2.5 or more).
  2. Rerun "x lapw1" and "x lapw2 -qtl". This produces a case.qtl file with more bands.
  3. Rerun tetra.

    Peter Blaha,