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|LSUBROT}}, 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 mixing-parameters.


== Related Tags and Sections ==
== Related Tags and Sections ==

Revision as of 00:46, 11 March 2013

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


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