NELM: Difference between revisions

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{{TAGDEF|NELM|[integer]}}
{{TAGDEF|NELM|[integer]|60}}
{{DEF|NELM|60|}}


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.

Revision as of 17:17, 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.


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