ESF NINTER

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Revision as of 14:41, 10 June 2024 by Kaltakm (talk | contribs) (Created page with "{{TAGDEF|ESF_NINTER|[integer]|15}} Description: {{TAG|ESF_NINTER}} sets the number of interpolation steps for the tricubic spline interpolation in ACFDT/RPA calculations. ---- {{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 s...")
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ESF_NINTER = [integer]
Default: ESF_NINTER = 15 

Description: ESF_NINTER sets the number of interpolation steps for the tricubic spline interpolation in ACFDT/RPA calculations.

ESF_NINTER sets the number of tricubic interpolation steps in ACFDT/RPA calculations. This tag is used in conjunction with ESF_SPLINES and ESF_CONV. If ESF_SPLINES=T is set the RPA correlation energy is interpolated to finer k-point meshes using a tricubic spline interpolation.[1] 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 an insufficient convergence warning to screen.

Tip: This method works for metals and insulators.
Warning: Remove WAVEDER before running the job and avoid setting LOPTICS.

Related tags and articles

ESF_SPLINES, ESF_CONV, LOPTICS

Examples that use this tag

  1. ↑ K. Gelbenegger, Thesis: Finite size corrections in the RPA (2018).
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