NELM

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Revision as of 00:45, 11 March 2013 by Vaspmaster (talk | contribs)

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), LSUBROT, and the mixing-parameters.

Related Tags and Sections

NELMDL, NELMIN


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