ESF CONV

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Revision as of 14:25, 10 June 2024 by Kaltakm (talk | contribs) (Created page with "{{TAGDEF|ESF_CONV|[real]|0.01}} Description: {{TAG|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in ACFDT(R) calculations. ---- {{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...")
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ESF_CONV = [real]
Default: ESF_CONV = 0.01 

Description: ESF_CONV sets the convergence criterion for the tricubic spline interpolation in ACFDT(R) calculations.

ESF_CONV sets the convergence criterion in the tricubic spline interpolation of the RPA correlation energy. This tag is used in conjunction with ESF_SPLINES and ESF_NITER. 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_NITER 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_NITER, LOPTICS

Examples that use this tag

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