ESF NINTER: Difference between revisions

Latest revision as of 14:09, 18 December 2024

ESF_NINTER = [integer]
Default: ESF_NINTER = 15

Description: ESF_NINTER sets the maximum number of interpolation steps for the electronic structure factor (ESF_SPLINES).

If the threshold set by ESF_CONV has not been reached within ESF_NINTER iterations VASP will print a warning about insufficient convergence.

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+{{DISPLAYTITLE:ESF_NINTER}}
 {{TAGDEF|ESF_NINTER|[integer]|15}}
-Description: {{TAG|ESF_NINTER}} sets the number of interpolation steps for the tricubic spline interpolation in [[ACFDT/RPA calculations]].
+Description: {{TAG|ESF_NINTER}} sets the maximum number of interpolation steps for the electronic structure factor ({{TAG|ESF_SPLINES}}).
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-{{TAG|ESF_NINTER}} sets the number of tricubic interpolation steps in [[ACFDT/RPA calculations]]. This tag is used in conjunction with {{TAG|ESF_SPLINES}} and {{TAG|ESF_CONV}}.
-If {{TAG|ESF_SPLINES}}=T is set the RPA correlation energy is interpolated to finer k-point meshes using a tricubic spline interpolation.{{cite|gelbenegger:thesis2018}}
+If the threshold set by {{TAG|ESF_CONV}} has not been reached within {{TAG|ESF_NINTER}} iterations VASP will print a warning about insufficient convergence.
-If the energy between two interpolated k-point grids is less than {{TAG|ESF_CONV}} the calculation is considered to be converged. If the threshold has not been reached within {{TAG|ESF_NINTER}} iterations vasp will print an insufficient convergence warning to screen.
-{{NB|tip|This method works for metals and insulators.}}
-{{NB|warning|Remove {{FILE|WAVEDER}} before running the job and avoid setting {{TAG|LOPTICS}}.}}
 == Related tags and articles ==
@@ Line 15: / Line 13: @@
 {{sc|ESF_SPLINES|Examples|Examples that use this tag}}
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-[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:ACFDT]][[Category:Low-scaling GW and RPA]]
+<!---[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:ACFDT]][[Category:Low-scaling GW and RPA]]