EFERMI NEDOS - Revision history

Csheldon at 10:26, 4 November 2025

2025-11-04T10:26:39Z

← Older revision		Revision as of 10:26, 4 November 2025
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	Larger values improve accuracy, especially at low temperatures or with sharp features in the [[:Category:Density of states\|electronic DOS]], but also increase computational cost.		Larger values improve accuracy, especially at low temperatures or with sharp features in the [[:Category:Density of states\|electronic DOS]], but also increase computational cost.
	A brief convergence test is recommended in case very accurate occupancies are required, e.g., in the context of [[Transport coefficients including electron-phonon scattering\|transport calculations]].		A brief convergence test is recommended in case very accurate occupancies are required, e.g., in the context of [[Transport coefficients including electron-phonon scattering\|transport calculations]].
			{{NB\|mind\|'''ELPH_FERMI_NEDOS''' is a valid alternative way of writing this tag.}}

	==Implementation details==		==Implementation details==

Huebsch: Huebsch moved page Construction:EFERMI NEDOS to EFERMI NEDOS without leaving a redirect

2025-10-15T12:07:31Z

Huebsch moved page Construction:EFERMI NEDOS to EFERMI NEDOS without leaving a redirect

← Older revision

Revision as of 12:07, 15 October 2025

Huebsch at 12:07, 15 October 2025

2025-10-15T12:07:10Z

← Older revision		Revision as of 12:07, 15 October 2025
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	{{TAGDEF\|EFERMI_NEDOS\|[integer]\|21}}		{{TAGDEF\|EFERMI_NEDOS\|[integer]\|21}}

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

	----		----

	'''EFERMI_NEDOS''' sets the number of points in the Gauss–Legendre grid used to integrate the Fermi–Dirac distribution for determining the Fermi level.		'''EFERMI_NEDOS''' sets the number of points in the Gauss–Legendre grid used to integrate the Fermi–Dirac distribution for determining the Fermi level within the [[Smearing_technique#Tetrahedron_methods\| tetrahedron method]] when {{TAGDEF\|ISMEAR\|−14 or -15}}.
	Larger values improve accuracy, especially at low temperatures or with sharp DOS ~~features~~, but also increase computational cost.		Larger values improve accuracy, especially at low temperatures or with sharp features in the [[:Category:Density of states\|electronic DOS]], but also increase computational cost.
	A brief convergence test is recommended.		A brief convergence test is recommended in case very accurate occupancies are required, e.g., in the context of [[Transport coefficients including electron-phonon scattering\|transport calculations]].

	==Implementation details==		==Implementation details==
Line 54:		Line 53:
	[[K-point integration]]		[[K-point integration]]

	~~<!--~~[[Category:INCAR tag]]		[[Category:INCAR tag]]
	[[Category:Electronic occupancy]]		[[Category:Electronic occupancy]]
	~~[[Category:Electronic minimization]]~~		[[Category:Density of states]]
	[[Category:Density of states]]~~-->~~

Miranda.henrique at 11:27, 15 October 2025

2025-10-15T11:27:59Z

@@ Line 2: / Line 2: @@
 {{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.
+Description: Number of Gauss–Legendre integration points used to evaluate the Fermi–Dirac distribution and determine the Fermi level at finite temperature using the tetrahedron method.
 {{Available|6.5.0}}
 ----
-During the self-consistent solution of the electronic structure, the Fermi level is obtained by integrating the electronic density of states weighted by the Fermi–Dirac occupation function.
+'''EFERMI_NEDOS''' sets the number of points in the Gauss–Legendre grid used to integrate the Fermi–Dirac distribution for determining the Fermi level.
-By performing a variable transformation, this integral can be efficiently evaluated using Gauss–Legendre quadrature.
+Larger values improve accuracy, especially at low temperatures or with sharp DOS features, but also increase computational cost.
-The parameter '''EFERMI_NEDOS''' controls the number of quadrature points used in this integration.
+A brief convergence test is recommended.
-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 density of states near the Fermi energy.
+==Implementation details==
-However, very high values may lead to unnecessary computational overhead without a significant change in the resulting Fermi level.
+At <math>T=0</math>, the integrated and differential densities of states are
-A short convergence test is recommended to find an optimal balance between accuracy and cost.
+$$
 ==Related tags and articles==
@@ Line 21: / Line 54: @@
 [[K-point integration]]
-[[Category:INCAR tag]][[Category:Electronic occupancy]][[Category:Electronic minimization]][[Category:Density of states]]
+<!--[[Category:INCAR tag]]

Miranda.henrique: Created page with "{{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. {{Available|6.5.0}} ---- During the self-consistent solution of the electronic structure, the Fermi level is obtained by integrating the electronic density of states weighted by the Fermi–Dirac occupation function. By performing a variable tr..."

2025-10-15T10:55:43Z

Created page with "{{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. {{Available|6.5.0}} ---- During the self-consistent solution of the electronic structure, the Fermi level is obtained by integrating the electronic density of states weighted by the Fermi–Dirac occupation function. By performing a variable tr..."

New page

{{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.
{{Available|6.5.0}}

----

During the self-consistent solution of the electronic structure, the Fermi level is obtained by integrating the electronic density of states weighted by the Fermi–Dirac occupation function.
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 density of states 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.

==Related tags and articles==
{{TAG|ISMEAR}},
{{TAG|SIGMA}},
[[Smearing technique]],
[[K-point integration]]

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