ESF CONV: Difference between revisions

Latest revision as of 14:08, 18 December 2024

ESF_CONV = [real]
Default: ESF_CONV = 0.01

Description: Sets the convergence criterion for ESF_SPLINES, i.e., the threshold for the energy difference between two interpolations (in eV).

If the energy between two interpolated k-point grids is less than ESF_CONV the calculation is considered to be converged. If the threshold has not been reached within ESF_NINTER iterations VASP will print a warning about insufficient convergence.

@@ Line 1: / Line 1: @@
+{{DISPLAYTITLE:ESF_CONV}}
 {{TAGDEF|ESF_CONV|[real]|0.01}}
-Description: {{TAG|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in [[ACFDT/RPA calculations]].
+Description: Sets the convergence criterion for {{TAG|ESF_SPLINES}}, i.e., the threshold for the energy difference between two interpolations (in eV).
 ----
-{{TAG|ESF_CONV}} sets the convergence criterion in the tricubic spline interpolation of the RPA correlation energy. This tag is used in conjunction with {{TAG|ESF_SPLINES}} and {{TAG|ESF_NITER}}.
-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 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 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_NITER}} 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 ==
 {{TAG|ESF_SPLINES}},
-{{TAG|ESF_NITER}},
+{{TAG|ESF_NINTER}},
 {{TAG|LOPTICS}}
 {{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]]