ISMEAR - Revision history

Singraber at 07:45, 24 October 2025

2025-10-24T07:45:33Z

← Older revision		Revision as of 07:45, 24 October 2025
Line 8:		Line 8:
	== Tag options ==		== Tag options ==

	*{{~~TAGO~~\|ISMEAR\|0\|op=>}}: method of Methfessel-Paxton order {{TAG\|ISMEAR}} with width {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|0\|op=>}}: method of Methfessel-Paxton order {{TAG\|ISMEAR}} with width {{TAG\|SIGMA}}.
	{{NB\|mind\|Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.\|:}}		{{NB\|mind\|Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.\|:}}

	*{{~~TAGO~~\|ISMEAR\|0}}: Gaussian smearing with width {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|0}}: Gaussian smearing with width {{TAG\|SIGMA}}.

	*{{~~TAGO~~\|ISMEAR\|-1}}: Fermi smearing with width {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|-1}}: Fermi smearing with width {{TAG\|SIGMA}}.

	*{{~~TAGO~~\|ISMEAR\|-2}}: Partial occupancies are read in from the {{FILE\|WAVECAR}} and kept fixed throughout run. Alternatively, you can also choose occupancies in the {{FILE\|INCAR}} file with the tag {{TAG\|FERWE}} (and {{TAG\|FERDO}} for {{~~TAGO~~\|ISPIN\|2}} calculations).		*{{TAG\|ISMEAR\|-2}}: Partial occupancies are read in from the {{FILE\|WAVECAR}} and kept fixed throughout run. Alternatively, you can also choose occupancies in the {{FILE\|INCAR}} file with the tag {{TAG\|FERWE}} (and {{TAG\|FERDO}} for {{TAG\|ISPIN\|2}} calculations).

	*{{~~TAGO~~\|ISMEAR\|-3}}: perform a loop over {{TAG\|SMEARINGS}} parameters supplied in the {{FILE\|INCAR}} file.		*{{TAG\|ISMEAR\|-3}}: perform a loop over {{TAG\|SMEARINGS}} parameters supplied in the {{FILE\|INCAR}} file.

	*{{~~TAGO~~\|ISMEAR\|-4}}: Tetrahedron method without smearing.		*{{TAG\|ISMEAR\|-4}}: Tetrahedron method without smearing.

	*{{~~TAGO~~\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.		*{{TAG\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.

	*{{~~TAGO~~\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.

	*{{~~TAGO~~\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.
	{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}		{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}

Csheldon: /* Related tags and articles */

2025-10-20T14:02:48Z

Csheldon at 09:33, 20 October 2025

2025-10-20T09:33:07Z

← Older revision		Revision as of 09:33, 20 October 2025
Line 35:		Line 35:
	{{TAG\|SMEARINGS}},		{{TAG\|SMEARINGS}},
	[[Smearing technique]],		[[Smearing technique]],
	[[K-point integration]]		[[K-point integration]],
			[[Chemical potential]]

	{{sc\|ISMEAR\|Examples\|Examples that use this tag}}		{{sc\|ISMEAR\|Examples\|Examples that use this tag}}

Schlipf: Undo revision 31607 by Miranda.henrique (talk)

2025-10-17T06:46:13Z

Undo revision 31607 by Miranda.henrique (talk)

← Older revision		Revision as of 06:46, 17 October 2025
Line 1:		Line 1:
	{{~~DISPLAYTITLE:EFERMI_NEDOS~~}}		{{TAGDEF\|ISMEAR\|-15 {{!}} -14 {{!}} -5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 \|1}}
	{{~~TAGDEF\|EFERMI_NEDOS\|~~[integer]\|21}}

	Description: ~~Choose the number of points in the Gauss–Legendre integration grid used to evaluate the Fermi–Dirac distribution and determine the Fermi level at finite temperature using the tetrahedron method.~~		Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.
	~~Only relevant when~~ {{TAG\|ISMEAR}} ~~= −15 or −14~~.		----
	{{~~Available~~\|6.5.~~0}}~~
			Please consider how-to guide to choose the optimal [[smearing technique]].

			== Tag options ==

	----		*{{TAGO\|ISMEAR\|0\|op=>}}: method of Methfessel-Paxton order {{TAG\|ISMEAR}} with width {{TAG\|SIGMA}}.
			{{NB\|mind\|Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.\|:}}

			*{{TAGO\|ISMEAR\|0}}: Gaussian smearing with width {{TAG\|SIGMA}}.

	~~During the self~~-~~consistent solution of the electronic structure, the~~ Fermi ~~level is obtained by integrating the electronic density of states (DOS) weighted by the Fermi–Dirac occupation function.~~		*{{TAGO\|ISMEAR\|-1}}: Fermi smearing with width {{TAG\|SIGMA}}.
	~~By performing a variable transformation, this integral can be efficiently evaluated using Gauss–Legendre quadrature.~~
	~~The parameter '''EFERMI_NEDOS''' controls the number of quadrature points used in this integration~~.

	~~Increasing the number of integration points generally improves the precision of the computed Fermi level, particularly at low temperatures or in systems with sharp features~~ in the ~~DOS near the Fermi energy~~.		*{{TAGO\|ISMEAR\|-2}}: Partial occupancies are read in from the {{FILE\|WAVECAR}} and kept fixed throughout run. Alternatively, you can also choose occupancies in the {{FILE\|INCAR}} file with the tag {{TAG\|FERWE}} (and {{TAG\|FERDO}} for {{TAGO\|ISPIN\|2}} calculations).
	~~However~~, ~~very high values may lead to unnecessary computational overhead without a significant change~~ in the ~~resulting Fermi level.~~
	~~A short convergence test is recommended to find an optimal balance between accuracy~~ and ~~cost~~.

	~~==Computation of the number of electrons==~~		*{{TAGO\|ISMEAR\|-3}}: perform a loop over {{TAG\|SMEARINGS}} parameters supplied in the {{FILE\|INCAR}} file.
	~~The integrated and differential densities of states at <math>T=0</math> are given by~~
	$$
	~~n(\epsilon)=\sum_~~{~~n\mathbf~~{~~k}}\theta(\epsilon~~-~~\epsilon_{n\mathbf{k~~}}~~), \qquad~~
	~~g(\epsilon)=\sum_~~{~~n\mathbf~~{k}}~~\delta(\epsilon-\epsilon_~~{~~n\mathbf~~{k}}).
	$$

	~~The total number of electrons can be written either as a sum over Fermi occupations at finite <math>T</math> or as an integral over the DOS:~~		*{{TAGO\|ISMEAR\|-4}}: Tetrahedron method without smearing.
	$$
	~~N_e(\epsilon_F,T)=~~
	~~\sum_{n\mathbf~~{~~k}}f(\epsilon_{n\mathbf{k}}-\epsilon_F,T)~~
	~~=\int_~~{-~~\infty~~}~~^{\infty~~}~~g(\epsilon)f(\epsilon-\epsilon_F,T)\,d\epsilon~~.
	~~\tag{1}~~
	$$

	~~Making the substitution~~		*{{TAGO\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.
	$$
	~~x = 1 - 2f(\epsilon-\epsilon_F,T),~~
	$$
	~~we obtain~~
	$$
	~~\epsilon = k_BT\ln\!\frac~~{~~1+x}~~{~~1-x}+\epsilon_F, \qquad~~
	~~d\epsilon =~~ -~~k_BT\,\frac{2~~}~~{x^2-1~~}~~\,dx~~.
	$$

	~~Using this change of variable, the integral in Eq. (1) becomes~~		*{{TAGO\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.
	$$
	~~N_e(\epsilon_F,T)~~
	~~=\frac~~{~~1}{2}\int_~~{-~~1}^{1~~}
	~~n\!\left(k_BT\ln\!\frac{1+x~~}{1-~~x}+\epsilon_F\right)\,dx,~~
	$$
	~~which is the expression evaluated numerically in VASP using Gauss–Legendre quadrature with~~ {{TAG\|~~EFERMI_NEDOS~~}} ~~points~~.

	~~In practice, this integral is discretized as a weighted sum over <math>N</math> energy grid points:~~		*{{TAGO\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.
	$$		{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}
	~~N_e(\epsilon_F,T)~~
	~~\simeq~~
	~~\frac~~{1}{2}~~\sum_{i=1~~}^{N}
	~~w_i\,~~
	~~n\!\left(k_BT\ln\!\frac~~{~~1+x_i~~}~~{1-x_i~~}~~+\epsilon_F\right),~~
	$$
	~~where $w_i$ and $x_i$ are the Gauss–Legendre weights and abscissas~~.
	~~The step functions $\theta(\epsilon-\epsilon_~~{~~n\mathbf~~{k~~}})$ entering $n(\epsilon)$ are evaluated using~~ the tetrahedron ~~method~~.
	~~The number of energy points <math>N</math> is defined by {{TAG~~\|~~EFERMI_NEDOS~~}}.

	==Related tags and articles==		== Related tags and articles ==
	~~{{TAG\|ISMEAR}},~~
	{{TAG\|SIGMA}},		{{TAG\|SIGMA}},
			{{TAG\|EFERMI}},
			{{TAG\|FERWE}},
			{{TAG\|FERDO}},
			{{TAG\|SMEARINGS}},
	[[Smearing technique]],		[[Smearing technique]],
	[[K-point integration]]		[[K-point integration]]

	[[Category:INCAR tag]]		{{sc\|ISMEAR\|Examples\|Examples that use this tag}}
	[[Category:Electronic occupancy]]
	[[Category:Electronic minimization]]
	[[Category:Density of states]]		[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electronic minimization]][[Category:Density of states]]

Miranda.henrique at 11:11, 15 October 2025

2025-10-15T11:11:11Z

← Older revision		Revision as of 11:11, 15 October 2025
Line 1:		Line 1:
	{{~~TAGDEF\|ISMEAR\|-15 {{!~~}} ~~-14~~ {{!}} -5 {{!}} -4 {{~~!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>~~0 \|1}}		{{DISPLAYTITLE:EFERMI_NEDOS}}
			{{TAGDEF\|EFERMI_NEDOS\|[integer]\|21}}

			Description: Choose the number of points in the Gauss–Legendre integration grid used to evaluate the Fermi–Dirac distribution and determine the Fermi level at finite temperature using the tetrahedron method.
			Only relevant when {{TAG\|ISMEAR}} = −15 or −14.
			{{Available\|6.5.0}}

	~~Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.~~
	----		----

	~~Please consider how~~-~~to guide to choose~~ the ~~optimal [[smearing technique]]~~.		During the self-consistent solution of the electronic structure, the Fermi level is obtained by integrating the electronic density of states (DOS) weighted by the Fermi–Dirac occupation function.
			By performing a variable transformation, this integral can be efficiently evaluated using Gauss–Legendre quadrature.
	~~== Tag options ==~~		The parameter '''EFERMI_NEDOS''' controls the number of quadrature points used in this integration.

	*{{TAGO\|ISMEAR\|0\|op=>}}: method of Methfessel-Paxton order {{TAG\|ISMEAR}} with width {{TAG\|SIGMA}}.
	~~{{NB\|mind\|Methfessel-Paxton can yield erroneous results for insulators because~~ the ~~partial occupancies can be unphysical~~.~~\|:}}~~

	*{{TAGO\|ISMEAR\|0}}: Gaussian smearing with ~~width {{TAG\|SIGMA}}~~.		Increasing the number of integration points generally improves the precision of the computed Fermi level, particularly at low temperatures or in systems with sharp features in the DOS near the Fermi energy.
			However, very high values may lead to unnecessary computational overhead without a significant change in the resulting Fermi level.
			A short convergence test is recommended to find an optimal balance between accuracy and cost.

	*{{~~TAGO\|ISMEAR\|~~-1}}~~: Fermi smearing with width~~ {{~~TAG\|SIGMA~~}}.		==Computation of the number of electrons==
			The integrated and differential densities of states at <math>T=0</math> are given by
			$$
			n(\epsilon)=\sum_{n\mathbf{k}}\theta(\epsilon-\epsilon_{n\mathbf{k}}), \qquad
			g(\epsilon)=\sum_{n\mathbf{k}}\delta(\epsilon-\epsilon_{n\mathbf{k}}).
			$$

	*{{~~TAGO\|ISMEAR\|-2~~}}~~: Partial occupancies are read in from the~~ {{~~FILE\|WAVECAR~~}} ~~and kept fixed throughout run. Alternatively~~, ~~you can also choose occupancies in the~~ {~~{FILE\|INCAR}~~} ~~file with the tag~~ {~~{TAG\|FERWE}~~} (~~and~~ {~~{TAG\|FERDO~~}~~} for {{TAGO\|ISPIN\|2}} calculations).~~		The total number of electrons can be written either as a sum over Fermi occupations at finite <math>T</math> or as an integral over the DOS:
			$$
			N_e(\epsilon_F,T)=
			\sum_{n\mathbf{k}}f(\epsilon_{n\mathbf{k}}-\epsilon_F,T)
			=\int_{-\infty}^{\infty}g(\epsilon)f(\epsilon-\epsilon_F,T)\,d\epsilon.
			\tag{1}
			$$

	*{{~~TAGO\|ISMEAR\|~~-3}~~}: perform a loop over {~~{~~TAG\|SMEARINGS~~}~~} parameters supplied in the~~ {~~{FILE\|INCAR}~~} ~~file~~.		Making the substitution
			$$
			x = 1 - 2f(\epsilon-\epsilon_F,T),
			$$
			we obtain
			$$
			\epsilon = k_BT\ln\!\frac{1+x}{1-x}+\epsilon_F, \qquad
			d\epsilon = -k_BT\,\frac{2}{x^2-1}\,dx.
			$$

	*{{~~TAGO\|ISMEAR~~\|-4}}~~: Tetrahedron method without smearing~~.		Using this change of variable, the integral in Eq. (1) becomes
			$$
			N_e(\epsilon_F,T)
			=\frac{1}{2}\int_{-1}^{1}
			n\!\left(k_BT\ln\!\frac{1+x}{1-x}+\epsilon_F\right)\,dx,
			$$
			which is the expression evaluated numerically in VASP using Gauss–Legendre quadrature with {{TAG\|EFERMI_NEDOS}} points.

	*{{~~TAGO\|ISMEAR\|~~-5}}~~: Tetrahedron~~ method ~~with Blöchl corrections without smearing~~.		In practice, this integral is discretized as a weighted sum over <math>N</math> energy grid points:
			$$
			N_e(\epsilon_F,T)
			\simeq
			\frac{1}{2}\sum_{i=1}^{N}
			w_i\,
			n\!\left(k_BT\ln\!\frac{1+x_i}{1-x_i}+\epsilon_F\right),
			$$
			where $w_i$ and $x_i$ are the Gauss–Legendre weights and abscissas.
			The step functions $\theta(\epsilon-\epsilon_{n\mathbf{k}})$ entering $n(\epsilon)$ are evaluated using the tetrahedron method.
			The number of energy points <math>N</math> is defined by {{TAG\|EFERMI_NEDOS}}.

	*{{TAGO\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.		==Related tags and articles==
			{{TAG\|ISMEAR}},
	*{{TAGO\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.
	~~{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}~~

	== Related tags and articles ==
	{{TAG\|SIGMA}},		{{TAG\|SIGMA}},
	~~{{TAG\|EFERMI}},~~
	~~{{TAG\|FERWE}},~~
	~~{{TAG\|FERDO}},~~
	~~{{TAG\|SMEARINGS}},~~
	[[Smearing technique]],		[[Smearing technique]],
	[[K-point integration]]		[[K-point integration]]

	~~{{sc\|ISMEAR\|Examples\|Examples that use this tag}}~~		[[Category:INCAR tag]]
			[[Category:Electronic occupancy]]
			[[Category:Electronic minimization]]
	[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electronic minimization]][[Category:Density of states]]		[[Category:Density of states]]

Kaltakm at 14:18, 21 August 2025

2025-08-21T14:18:46Z

← Older revision		Revision as of 14:18, 21 August 2025
Line 3:		Line 3:
	Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.		Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.
	----		----

	Please consider how-to guide to choose the optimal [[smearing technique]].		Please consider how-to guide to choose the optimal [[smearing technique]].

Kaltakm at 14:18, 21 August 2025

2025-08-21T14:18:42Z

← Older revision		Revision as of 14:18, 21 August 2025
Line 3:		Line 3:
	Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.		Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.
	----		----

	Please consider how-to guide to choose the optimal [[smearing technique]].		Please consider how-to guide to choose the optimal [[smearing technique]].

Schlipf: /* Related tags and articles */

2025-02-27T10:34:02Z

Schlipf at 15:34, 24 February 2025

2025-02-24T15:34:11Z

← Older revision		Revision as of 15:34, 24 February 2025
Line 1:		Line 1:
	{{TAGDEF\|ISMEAR\|-5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 \|1}}		{{TAGDEF\|ISMEAR\|-15 {{!}} -14 {{!}} -5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 \|1}}

	Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.		Description: {{TAG\|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG\|SIGMA}} determines the width of the smearing in eV.

Schlipf: /* Tag options */

2025-02-24T15:32:25Z

Tag options

← Older revision		Revision as of 15:32, 24 February 2025
Line 22:		Line 22:

	*{{TAGO\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.		*{{TAGO\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.

			*{{TAGO\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.

			*{{TAGO\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.
	{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}		{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}

← Older revision		Revision as of 07:45, 24 October 2025
Line 8:		Line 8:
	== Tag options ==		== Tag options ==

	*{{~~TAGO~~\|ISMEAR\|0\|op=>}}: method of Methfessel-Paxton order {{TAG\|ISMEAR}} with width {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|0\|op=>}}: method of Methfessel-Paxton order {{TAG\|ISMEAR}} with width {{TAG\|SIGMA}}.
	{{NB\|mind\|Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.\|:}}		{{NB\|mind\|Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.\|:}}

	*{{~~TAGO~~\|ISMEAR\|0}}: Gaussian smearing with width {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|0}}: Gaussian smearing with width {{TAG\|SIGMA}}.

	*{{~~TAGO~~\|ISMEAR\|-1}}: Fermi smearing with width {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|-1}}: Fermi smearing with width {{TAG\|SIGMA}}.

	*{{~~TAGO~~\|ISMEAR\|-2}}: Partial occupancies are read in from the {{FILE\|WAVECAR}} and kept fixed throughout run. Alternatively, you can also choose occupancies in the {{FILE\|INCAR}} file with the tag {{TAG\|FERWE}} (and {{TAG\|FERDO}} for {{~~TAGO~~\|ISPIN\|2}} calculations).		*{{TAG\|ISMEAR\|-2}}: Partial occupancies are read in from the {{FILE\|WAVECAR}} and kept fixed throughout run. Alternatively, you can also choose occupancies in the {{FILE\|INCAR}} file with the tag {{TAG\|FERWE}} (and {{TAG\|FERDO}} for {{TAG\|ISPIN\|2}} calculations).

	*{{~~TAGO~~\|ISMEAR\|-3}}: perform a loop over {{TAG\|SMEARINGS}} parameters supplied in the {{FILE\|INCAR}} file.		*{{TAG\|ISMEAR\|-3}}: perform a loop over {{TAG\|SMEARINGS}} parameters supplied in the {{FILE\|INCAR}} file.

	*{{~~TAGO~~\|ISMEAR\|-4}}: Tetrahedron method without smearing.		*{{TAG\|ISMEAR\|-4}}: Tetrahedron method without smearing.

	*{{~~TAGO~~\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.		*{{TAG\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.

	*{{~~TAGO~~\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.

	*{{~~TAGO~~\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.		*{{TAG\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.
	{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}		{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}

← Older revision		Revision as of 14:02, 20 October 2025
Line 35:		Line 35:
	{{TAG\|SMEARINGS}},		{{TAG\|SMEARINGS}},
	[[Smearing technique]],		[[Smearing technique]],
	[[K-point integration~~]],~~		[[K-point integration]]
	~~[[Chemical potential~~]]

	{{sc\|ISMEAR\|Examples\|Examples that use this tag}}		{{sc\|ISMEAR\|Examples\|Examples that use this tag}}

← Older revision		Revision as of 10:34, 27 February 2025
Line 30:		Line 30:
	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|SIGMA}},		{{TAG\|SIGMA}},
			{{TAG\|EFERMI}},
	{{TAG\|FERWE}},		{{TAG\|FERWE}},
	{{TAG\|FERDO}},		{{TAG\|FERDO}},

← Older revision		Revision as of 15:32, 24 February 2025
Line 22:		Line 22:

	*{{TAGO\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.		*{{TAGO\|ISMEAR\|-5}}: Tetrahedron method with Blöchl corrections without smearing.

			*{{TAGO\|ISMEAR\|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG\|SIGMA}}.

			*{{TAGO\|ISMEAR\|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG\|SIGMA}}.
	{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}		{{NB\|mind\|Use a [[KPOINTS\|Γ-centered '''k'''-mesh]] for the tetrahedron methods.\|:}}