NELM: Difference between revisions
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{{TAGDEF|NELM|[integer]|60}} | {{TAGDEF|NELM|[integer]|60}} | ||
Description: {{TAG|NELM}} sets the maximum number of electronic SC (self-consistency) steps. | Description: {{TAG|NELM}} sets the maximum number of electronic SC (self-consistency) steps. For {{TAG|ALGO}} = TIMEEV it sets the maximum number of time steps to be used. | ||
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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 {{TAG|IALGO}} or {{TAG|ALGO}}, {{TAG|LSUBROT}}, and the [[:Category:Density mixing|mixing parameters]]. | 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 {{TAG|IALGO}} or {{TAG|ALGO}}, {{TAG|LSUBROT}}, and the [[:Category:Density mixing|mixing parameters]]. | ||
The same stands for {{TAG|ALGO}} = TIMEEV, as the value is set to be sufficient to ensure numerical stability when propagating in time. If you wish to set it by yourself, be advised that the input value must be greater than 100, otherwise VASP will ignore it and fall to the default settings. | |||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 10:39, 8 February 2024
NELM = [integer]
Default: NELM = 60
Description: NELM sets the maximum number of electronic SC (self-consistency) steps. For ALGO = TIMEEV it sets the maximum number of time steps to be used.
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 or ALGO, LSUBROT, and the mixing parameters.
The same stands for ALGO = TIMEEV, as the value is set to be sufficient to ensure numerical stability when propagating in time. If you wish to set it by yourself, be advised that the input value must be greater than 100, otherwise VASP will ignore it and fall to the default settings.