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.

Related Tags and Sections

NELMDL, NELMIN


Contents