NELM: Difference between revisions

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Description: {{TAG|NELM}} sets the maximum number of electronic SC (selfconsistency) steps which may be performed.
Description: {{TAG|NELM}} sets the maximum number of electronic SC (selfconsistency) steps which may be performed.
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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}} or {{TAG|ALGO}}, {{TAG|LSUBROT}}, and the [[:Category:Mixing|mixing-parameters]].
 
== Related Tags and Sections ==
{{TAG|NELMDL}},
{{TAG|NELMIN}}
 
{{sc|NELM|Examples|Examples that use this tag}}
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[[The_VASP_Manual|Contents]]


[[Category:INCAR]]
[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Electronic Minimization Methods]]

Revision as of 10:30, 19 April 2019

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 or ALGO, LSUBROT, and the mixing-parameters.

Related Tags and Sections

NELMDL, NELMIN

Examples that use this tag