ESF CONV: Difference between revisions
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{{TAGDEF|ESF_CONV|[real]|0.01}} | {{TAGDEF|ESF_CONV|[real]|0.01}} | ||
Description: {{TAG|ESF_CONV}} | Description: Sets the convergence criterion for {{TAG|ESF_SPLINES}}, i.e., check if the energy difference between two interpolations is < {{TAG|ESF_CONV}} (in eV). | ||
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{{TAG|ESF_CONV}} sets | {{TAG|ESF_CONV}} sets 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|ESF_NINTER}} iterations | |||
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. | |||
{{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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{{sc|ESF_SPLINES|Examples|Examples that use this tag}} | {{sc|ESF_SPLINES|Examples|Examples that use this tag}} | ||
[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:ACFDT]][[Category:Low-scaling GW and RPA]] | ==References== | ||
<!---[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]][[Category:ACFDT]][[Category:Low-scaling GW and RPA]] | |||
Revision as of 07:22, 12 June 2024
ESF_CONV = [real]
Default: ESF_CONV = 0.01
Description: Sets the convergence criterion for ESF_SPLINES, i.e., check if the energy difference between two interpolations is < ESF_CONV (in eV).
ESF_CONV sets 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 a warning about insufficient convergence.
| 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