DEG THRESHOLD: Difference between revisions
Schmiedmayer (talk | contribs) m Schmiedmayer moved page Construction:DEGEN THR to Construction:DEG THRESHOLD: Was already in VASP under a different name |
Schmiedmayer (talk | contribs) No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF| | {{TAGDEF|DEG_THRESHOLD|[real]}} | ||
{{DEF| | {{DEF|DEG_THRESHOLD| $2*10^{-3}$ | }} | ||
Description: {{TAG| | Description: {{TAG|DEG_THRESHOLD}} specifies whether two eigenvalues should be treated as degenerate during wavefunction clustering. {{TAG|DEG_THRESHOLD}} is specified in units of eV. | ||
---- | ---- | ||
Revision as of 15:46, 20 April 2026
DEG_THRESHOLD = [real]
| Default: DEG_THRESHOLD | = $2*10^{-3}$ |
Description: DEG_THRESHOLD specifies whether two eigenvalues should be treated as degenerate during wavefunction clustering. DEG_THRESHOLD 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 |