NELM: Difference between revisions
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Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG|IALGO}} ({{TAG|ALGO}}), {{TAG|LDIAG}}, and the mixing-parameters. | Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags {{TAG|IALGO}} ({{TAG|ALGO}}), {{TAG|LDIAG}}, and the mixing-parameters. | ||
== Related Tags and Sections == | |||
{{TAG|NELMDL}}, | |||
{{TAG|NELMIN}} | |||
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[[The_VASP_Manual|Contents]] | [[The_VASP_Manual|Contents]] | ||
[[Category:INCAR]] | [[Category:INCAR]] | ||
Revision as of 20:04, 29 January 2011
NELM = [integer]
Default: NELM = 60
Description: NELM sets the maximum number of electronic SC (selfconsistency) steps which may be performed.
Normally, there is no need to change the default value: if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags IALGO (ALGO), LDIAG, and the mixing-parameters.