NELMIN: Difference between revisions
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Description: {{TAG|NELMIN}} specifies the minimum number of electronic self-consistency steps. | Description: {{TAG|NELMIN}} specifies the minimum number of electronic self-consistency steps. | ||
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It is rarely necessary to change the value of the {{TAG|NELMIN}} tag. In some cases, e.g., in [[:Category:Molecular dynamics|molecular-dynamics]] runs, or [[:Category:Ionic minimization|ionic-minimization]] methods | It is rarely necessary to change the value of the {{TAG|NELMIN}} tag. In some cases, e.g., in [[:Category:Molecular dynamics|molecular-dynamics]] runs, or [[:Category:Ionic minimization|ionic-minimization]] methods, we recommend increasing the {{TAG|NELMIN}} tag to a value between 4 and 8. | ||
== Related tags and articles == | == Related tags and articles == | ||
Latest revision as of 14:54, 7 April 2022
NELMIN = [integer]
Default: NELMIN = 2
Description: NELMIN specifies the minimum number of electronic self-consistency steps.
It is rarely necessary to change the value of the NELMIN tag. In some cases, e.g., in molecular-dynamics runs, or ionic-minimization methods, we recommend increasing the NELMIN tag to a value between 4 and 8.