DEG THRESHOLD: Difference between revisions
Schmiedmayer (talk | contribs) Created page with "{{TAGDEF|DEGEN_THR|[real]}} {{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. ---- 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..." |
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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. | 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. | ||
{{NB|tip|If you experience large drifts in the Born effective charges and adding more k-points does not help, try adjusting this parameter.}} | |||
{{NB| | {{NB|mind|This tag is only available from VASP.6.6.1}} | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG| | {{TAG|LSUBROT}} | ||
[[Category:INCAR tag]][[Category: | [[Category:INCAR tag]][[Category:Electronic minimization]] | ||
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 |