DEG THRESHOLD: Difference between revisions
Schmiedmayer (talk | contribs) No edit summary |
Schmiedmayer (talk | contribs) m Schmiedmayer moved page Construction:DEGEN THR to Construction:DEG THRESHOLD: Was already in VASP under a different name |
(No difference)
| |
Revision as of 15:45, 20 April 2026
DEGEN_THR = [real]
| Default: DEGEN_THR | = $2*10^{-3}$ |
Description: DEGEN_THR specifies whether two eigenvalues should be treated as degenerate during wavefunction clustering. DEGEN_THR is specified in units of eV.
This parameter is used to find clusters of wave functions within a given energy range. If it is set too high, non-degenerate eigenvalue pairs may be detected as degenerate pairs. Then, the inverse iteration will attempt to converge them. Ultimately, the program will get stuck and converge poorly. Conversely, too small a value might not detect all degenerate eigenvalues. The most severe problems are caused by very narrow semicore bands.
| Tip: If you experience large drifts in the Born effective charges and adding more k-points does not help, try adjusting this parameter. |
| Mind: This tag is only available from VASP.6.6.1 |