NEDOS - Revision history

Huebsch at 13:46, 17 October 2024

2024-10-17T13:46:26Z

← Older revision		Revision as of 13:46, 17 October 2024
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	{{TAGDEF\|NEDOS\|[integer]\|<math>301</math>}}		{{TAGDEF\|NEDOS\|[integer]\|<math>301</math>}}

	Description: ~~{{TAG\|NEDOS}} specifies the number~~ of grid points ~~on which~~ the DOS ~~is evaluated~~		Description: Number of grid points for the electronic [[density of states]] (DOS) and [[dielectric function]].
	----		----
	The energy range between {{TAG\|EMIN}} and {{TAG\|EMAX}} is divided into		The energy range between {{TAG\|EMIN}} and {{TAG\|EMAX}} is divided into
	{{TAG\|NEDOS}} intervals, the DOS for ~~each~~ corresponding energy is written in		{{TAG\|NEDOS}} intervals to obtain the grid points. The DOS for the corresponding energy is written in the {{FILE\|DOSCAR}} file.
	{{FILE\|DOSCAR}}.		{{NB\|tip\|Compare the DOS to the integrated DOS (also written on {{FILE\|DOSCAR}}) to check if the default {{TAG\|NEDOS}} is too small to resolve narrow peaks properly. At least one peak should show up at every step of the integrated DOS.}}
			The smallest peak widths from the dispersion of the respective bands can be estimated by having a look at the Kohn-Sham eigenvalues written in {{FILE\|OUTCAR}}. {{TAG\|NEDOS}} has to be chosen sufficiently large to resolve this dispersion. In addition, the
	~~'''Mind''': If the DOS has narrow peaks, the default~~ {{~~TAG~~\|~~NEDOS}} may be too~~
	~~small to resolve all peaks properly. It may be helpful to compare~~ the DOS
	to the integrated DOS (also written on {{FILE\|DOSCAR}}) to ~~find out whether~~
	~~this~~ is ~~the case: at~~ least one peak should show up at every step of the integrated DOS.
	~~If so, the~~ smallest peak widths from the dispersion of
	the respective bands can be estimated by having a look at the Kohn-Sham eigenvalues written
	in {{FILE\|OUTCAR}}. {{TAG\|NEDOS}} has to be chosen sufficiently large to resolve this dispersion. ~~Alternatively~~, the
	energy interval defined by {{TAG\|EMIN}} and {{TAG\|EMAX}} can be modified.		energy interval defined by {{TAG\|EMIN}} and {{TAG\|EMAX}} can be modified.

	{{TAG\|NEDOS}} is also used to set the total number of frequency points when calculating the dielectric function.		{{TAG\|NEDOS}} is also used to set the total number of frequency points when calculating the [[dielectric function]].
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|EMIN}}, {{TAG\|EMAX}},		{{TAG\|EMIN}}, {{TAG\|EMAX}},
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	{{sc\|NEDOS\|Examples\|Examples that use this tag}}		{{sc\|NEDOS\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:~~Electronic minimization~~]][[Category:~~Density of states~~]]		[[Category:INCAR tag]][[Category:Density of states]][[Category:Dielectric properties]]

Karsai: /* Related tags and articles */

2022-04-08T14:47:29Z

Huebsch at 14:30, 6 April 2022

2022-04-06T14:30:00Z

← Older revision		Revision as of 14:30, 6 April 2022
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	{{TAGDEF\|NEDOS\|[integer]\|<math>301</math>}}		{{TAGDEF\|NEDOS\|[integer]\|<math>301</math>}}

	Description: {{TAG\|NEDOS}} specifies number of ~~gridpoints~~ on which the DOS is evaluated		Description: {{TAG\|NEDOS}} specifies the number of grid points on which the DOS is evaluated
	----		----
	The energy range between {{TAG\|EMIN}} and {{TAG\|EMAX}} is divided into		The energy range between {{TAG\|EMIN}} and {{TAG\|EMAX}} is divided into
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	{{TAG\|NEDOS}} is also used to set the total number of frequency points when calculating the dielectric function.		{{TAG\|NEDOS}} is also used to set the total number of frequency points when calculating the dielectric function.
	== Related ~~Tags~~ and ~~Sections~~ ==		== Related tags and articles ==
	{{TAG\|EMIN}}, {{TAG\|EMAX}},		{{TAG\|EMIN}}, {{TAG\|EMAX}},
	{{FILE\|DOSCAR}}		{{FILE\|DOSCAR}}
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	----		----

	[[Category:INCAR]][[Category:Electronic ~~Minimization~~]][[Category:Density of ~~States~~]]		[[Category:INCAR]][[Category:Electronic minimization]][[Category:Density of states]]

Kaltakm at 13:17, 25 August 2020

2020-08-25T13:17:16Z

← Older revision		Revision as of 13:17, 25 August 2020
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	energy interval defined by {{TAG\|EMIN}} and {{TAG\|EMAX}} can be modified.		energy interval defined by {{TAG\|EMIN}} and {{TAG\|EMAX}} can be modified.

			{{TAG\|NEDOS}} is also used to set the total number of frequency points when calculating the dielectric function.
	== Related Tags and Sections ==		== Related Tags and Sections ==
	{{TAG\|EMIN}}, {{TAG\|EMAX}},		{{TAG\|EMIN}}, {{TAG\|EMAX}},

Karsai at 10:29, 19 April 2019

2019-04-19T10:29:59Z

← Older revision		Revision as of 10:29, 19 April 2019
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	{{sc\|NEDOS\|Examples\|Examples that use this tag}}		{{sc\|NEDOS\|Examples\|Examples that use this tag}}
	----		----
	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density of States]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density of States]]

Karsai at 11:04, 7 March 2019

2019-03-07T11:04:35Z

← Older revision		Revision as of 11:04, 7 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]][[Category:Density of States]]		[[Category:INCAR]][[Category:Electronic Minimization]][[Category:Density of States]]

Karsai at 11:09, 3 March 2019

2019-03-03T11:09:46Z

← Older revision		Revision as of 11:09, 3 March 2019
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	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]][[Category:Density of States]]

Karsai at 10:42, 20 March 2017

2017-03-20T10:42:37Z

← Older revision		Revision as of 10:42, 20 March 2017
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	{{FILE\|DOSCAR}}		{{FILE\|DOSCAR}}

	~~== Example Calculations using this Tag ==~~		{{sc\|NEDOS\|Examples\|Examples that use this tag}}
	{{~~TAG~~\|~~Alpha-AlF3}}, {{TAG~~\|~~Alpha-SiO2}}, {{TAG~~\|~~Bandgap of Si in GW}}, {{TAG\|Bandstructure of Si in GW (VASP2WANNIER90)}}, {{TAG\|Bandstructure of SrVO3 in GW}}, {{TAG\|Dielectric properties of Si}}, {{TAG\|Dielectric properties of SiC~~}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]]

Karsai: /* Example Calculations using this Tag */

2017-02-24T11:16:55Z

Example Calculations using this Tag

← Older revision		Revision as of 11:16, 24 February 2017
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	== Example Calculations using this Tag ==		== Example Calculations using this Tag ==
	{{TAG\|Bandgap of Si in GW}}, {{TAG\|Bandstructure of Si in GW (VASP2WANNIER90)}}, {{TAG\|Bandstructure of SrVO3 in GW}}, {{TAG\|Dielectric properties of Si}}, {{TAG\|Dielectric properties of SiC}}		{{TAG\|Alpha-AlF3}}, {{TAG\|Alpha-SiO2}}, {{TAG\|Bandgap of Si in GW}}, {{TAG\|Bandstructure of Si in GW (VASP2WANNIER90)}}, {{TAG\|Bandstructure of SrVO3 in GW}}, {{TAG\|Dielectric properties of Si}}, {{TAG\|Dielectric properties of SiC}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]]

Karsai at 09:29, 16 February 2017

2017-02-16T09:29:48Z

← Older revision		Revision as of 09:29, 16 February 2017
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	{{FILE\|DOSCAR}}		{{FILE\|DOSCAR}}

			== Example Calculations using this Tag ==
			{{TAG\|Bandgap of Si in GW}}, {{TAG\|Bandstructure of Si in GW (VASP2WANNIER90)}}, {{TAG\|Bandstructure of SrVO3 in GW}}, {{TAG\|Dielectric properties of Si}}, {{TAG\|Dielectric properties of SiC}}
	----		----
	[[The_VASP_Manual\|Contents]]		[[The_VASP_Manual\|Contents]]

	[[Category:INCAR]]		[[Category:INCAR]]

← Older revision		Revision as of 13:46, 17 October 2024
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	{{TAGDEF\|NEDOS\|[integer]\|<math>301</math>}}		{{TAGDEF\|NEDOS\|[integer]\|<math>301</math>}}

	Description: ~~{{TAG\|NEDOS}} specifies the number~~ of grid points ~~on which~~ the DOS ~~is evaluated~~		Description: Number of grid points for the electronic [[density of states]] (DOS) and [[dielectric function]].
	----		----
	The energy range between {{TAG\|EMIN}} and {{TAG\|EMAX}} is divided into		The energy range between {{TAG\|EMIN}} and {{TAG\|EMAX}} is divided into
	{{TAG\|NEDOS}} intervals, the DOS for ~~each~~ corresponding energy is written in		{{TAG\|NEDOS}} intervals to obtain the grid points. The DOS for the corresponding energy is written in the {{FILE\|DOSCAR}} file.
	{{FILE\|DOSCAR}}.		{{NB\|tip\|Compare the DOS to the integrated DOS (also written on {{FILE\|DOSCAR}}) to check if the default {{TAG\|NEDOS}} is too small to resolve narrow peaks properly. At least one peak should show up at every step of the integrated DOS.}}
			The smallest peak widths from the dispersion of the respective bands can be estimated by having a look at the Kohn-Sham eigenvalues written in {{FILE\|OUTCAR}}. {{TAG\|NEDOS}} has to be chosen sufficiently large to resolve this dispersion. In addition, the
	~~'''Mind''': If the DOS has narrow peaks, the default~~ {{~~TAG~~\|~~NEDOS}} may be too~~
	~~small to resolve all peaks properly. It may be helpful to compare~~ the DOS
	to the integrated DOS (also written on {{FILE\|DOSCAR}}) to ~~find out whether~~
	~~this~~ is ~~the case: at~~ least one peak should show up at every step of the integrated DOS.
	~~If so, the~~ smallest peak widths from the dispersion of
	the respective bands can be estimated by having a look at the Kohn-Sham eigenvalues written
	in {{FILE\|OUTCAR}}. {{TAG\|NEDOS}} has to be chosen sufficiently large to resolve this dispersion. ~~Alternatively~~, the
	energy interval defined by {{TAG\|EMIN}} and {{TAG\|EMAX}} can be modified.		energy interval defined by {{TAG\|EMIN}} and {{TAG\|EMAX}} can be modified.

	{{TAG\|NEDOS}} is also used to set the total number of frequency points when calculating the dielectric function.		{{TAG\|NEDOS}} is also used to set the total number of frequency points when calculating the [[dielectric function]].
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|EMIN}}, {{TAG\|EMAX}},		{{TAG\|EMIN}}, {{TAG\|EMAX}},
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	{{sc\|NEDOS\|Examples\|Examples that use this tag}}		{{sc\|NEDOS\|Examples\|Examples that use this tag}}
	~~----~~

	[[Category:INCAR tag]][[Category:~~Electronic minimization~~]][[Category:~~Density of states~~]]		[[Category:INCAR tag]][[Category:Density of states]][[Category:Dielectric properties]]

← Older revision		Revision as of 14:47, 8 April 2022
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	----		----

	[[Category:INCAR]][[Category:Electronic minimization]][[Category:Density of states]]		[[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density of states]]