NELM: Difference between revisions
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{{TAGDEF|NELM|[integer]|60}} | {{TAGDEF|NELM|[integer]|60}} | ||
Description: {{TAG|NELM}} sets the maximum number of electronic SC ( | Description: {{TAG|NELM}} sets the maximum number of electronic SC (self-consistency) steps. | ||
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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 [[:Category: | 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:Density mixing|mixing parameters]]. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
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[[Category:INCAR]][[Category:Electronic | [[Category:INCAR]][[Category:Electronic minimization]] | ||
Revision as of 14:33, 6 April 2022
NELM = [integer]
Default: NELM = 60
Description: NELM sets the maximum number of electronic SC (self-consistency) steps.
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.