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}} or {{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 [[:Category:Mixing|mixing-parameters]]. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 00:51, 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.