ESF CONV: Difference between revisions
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Description: {{TAG|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in [[ACFDT/RPA calculations]]. | Description: {{TAG|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in [[ACFDT/RPA calculations]]. | ||
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{{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| | {{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_NINTER}}. | ||
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 {{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| | 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|tip|This method works for metals and insulators.}} | ||
{{NB|warning|Remove {{FILE|WAVEDER}} before running the job and avoid setting {{TAG|LOPTICS}}.}} | {{NB|warning|Remove {{FILE|WAVEDER}} before running the job and avoid setting {{TAG|LOPTICS}}.}} | ||
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== Related tags and articles == | == Related tags and articles == | ||
{{TAG|ESF_SPLINES}}, | {{TAG|ESF_SPLINES}}, | ||
{{TAG| | {{TAG|ESF_NINTER}}, | ||
{{TAG|LOPTICS}} | {{TAG|LOPTICS}} | ||
Revision as of 14:40, 10 June 2024
ESF_CONV = [real]
Default: ESF_CONV = 0.01
Description: ESF_CONV sets the convergence criterion for the tricubic spline interpolation in ACFDT/RPA 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_NINTER. 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_NINTER, LOPTICS