NELMIN: Difference between revisions
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{{TAGDEF|NELMIN|[integer]|2}} | {{TAGDEF|NELMIN|[integer]|2}} | ||
Description: {{TAG|NELMIN}} specifies the minimum number of electronic | Description: {{TAG|NELMIN}} specifies the minimum number of electronic SCF steps. | ||
---- | ---- | ||
Generally you do not need to change this setting. In some cases (for instance [[Molecular_dynamics|MD]] runs, or [[Ionic_relaxation|ionic relaxation]]) you might set {{TAG|NELMIN}} to a larger value (4 to 8). | Generally you do not need to change this setting. In some cases (for instance [[Molecular_dynamics|MD]] runs, or [[Ionic_relaxation|ionic relaxation]]) you might set {{TAG|NELMIN}} to a larger value (4 to 8). | ||
Revision as of 15:15, 30 January 2018
NELMIN = [integer]
Default: NELMIN = 2
Description: NELMIN specifies the minimum number of electronic SCF steps.
Generally you do not need to change this setting. In some cases (for instance MD runs, or ionic relaxation) you might set NELMIN to a larger value (4 to 8).