ESF CONV - Revision history

Kaltakm: Kaltakm moved page Construction:ESF CONV to ESF CONV

2024-12-18T14:08:49Z

Kaltakm moved page Construction:ESF CONV to ESF CONV

← Older revision	Revision as of 14:08, 18 December 2024
(No difference)

Huebsch at 08:25, 12 June 2024

2024-06-12T08:25:07Z

← Older revision		Revision as of 08:25, 12 June 2024
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			{{DISPLAYTITLE:ESF_CONV}}
	{{TAGDEF\|ESF_CONV\|[real]\|0.01}}		{{TAGDEF\|ESF_CONV\|[real]\|0.01}}

Huebsch at 07:33, 12 June 2024

2024-06-12T07:33:58Z

← Older revision		Revision as of 07:33, 12 June 2024
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	{{sc\|ESF_SPLINES\|Examples\|Examples that use this tag}}		{{sc\|ESF_SPLINES\|Examples\|Examples that use this tag}}

	~~==References==~~

	<!---[[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]]

Huebsch at 07:33, 12 June 2024

2024-06-12T07:33:44Z

← Older revision		Revision as of 07:33, 12 June 2024
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	{{TAGDEF\|ESF_CONV\|[real]\|0.01}}		{{TAGDEF\|ESF_CONV\|[real]\|0.01}}

	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).		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 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 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_NINTER}} iterations VASP will print a warning about insufficient convergence.
	~~{{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 ==		== Related tags and articles ==

Huebsch at 07:22, 12 June 2024

2024-06-12T07:22:09Z

← Older revision		Revision as of 07:22, 12 June 2024
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	{{TAGDEF\|ESF_CONV\|[real]\|0.01}}		{{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., check if the energy difference between two interpolations is < {{TAG\|ESF_CONV}} (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_NINTER}}.		{{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 ~~vasp~~ will print an insufficient convergence ~~warning to screen~~.
			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]]

Kaltakm at 14:40, 10 June 2024

2024-06-10T14:40:44Z

← Older revision		Revision as of 14:40, 10 June 2024
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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]].
	----		----
	{{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~~}}.		{{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\|~~ESF_NITER~~}} iterations vasp will print an insufficient convergence warning to screen.		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\|~~ESF_NITER~~}},		{{TAG\|ESF_NINTER}},
	{{TAG\|LOPTICS}}		{{TAG\|LOPTICS}}

Kaltakm at 14:31, 10 June 2024

2024-06-10T14:31:15Z

← Older revision		Revision as of 14:31, 10 June 2024
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	{{TAGDEF\|ESF_CONV\|[real]\|0.01}}		{{TAGDEF\|ESF_CONV\|[real]\|0.01}}

	Description: {{TAG\|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in ACFDT~~(R)~~ calculations.		Description: {{TAG\|ESF_CONV}} sets the convergence criterion for the tricubic spline interpolation in [[ACFDT/RPA 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}}.		{{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}}.

Kaltakm: 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..."

2024-06-10T14:25:49Z

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..."

New page

{{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 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_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|LOPTICS}}

{{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]]