DEG THRESHOLD: Difference between revisions
Schmiedmayer (talk | contribs) No edit summary |
Schmiedmayer (talk | contribs) No edit summary |
||
| Line 1: | Line 1: | ||
{{TAGDEF|DEGEN_THR|[real]}} | {{TAGDEF|DEGEN_THR|[real]}} | ||
{{DEF|DEGEN_THR| 2*10^{-3} | }} | {{DEF|DEGEN_THR| $2*10^{-3}$ | }} | ||
Description: {{TAG|DEGEN_THR}} specifies whether two eigenvalues should be treated as degenerate during wavefunction clustering. {{TAG|DEGEN_THR}} is specified in units of eV. | Description: {{TAG|DEGEN_THR}} specifies whether two eigenvalues should be treated as degenerate during wavefunction clustering. {{TAG|DEGEN_THR}} is specified in units of eV. | ||
Revision as of 15:28, 15 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 |