NELM: Difference between revisions
(Created page with '{{TAGDEF|NELM|[integer]}} {{DEF|NELM|60|}} Description: {{TAG|NELM}} sets the maximum number of electronic SC (selfconsistency) steps which may be performed. ---- Normally, ther…') |
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{{TAGDEF|NELM|[integer] | {{TAGDEF|NELM|[integer]|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.