CUTOFF MU: Difference between revisions

Latest revision as of 14:00, 27 June 2024

CUTOFF_MU = [real] ( [real] )

Default: CUTOFF_MU

= 0.8 * Fermi level of a system with NUM_WANN orbitals occupied

Description: CUTOFF_MU specifies the energy cutoff $\mu$ in eV for the function specified by CUTOFF_MU.

The value $\mu$ of CUTOFF_MU corresponds to the energy cutoff of the cutoff function used to obtain Wannier functions with the one-shot method. The meaning of $\mu$ depends on the CUTOFF_TYPE tag.

For spin-polarized calculations (ISPIN = 2), two values can be specified for CUTOFF_MU, one for each spin channel. If only a single value is specified, it will be used for both spin channels.

The default value is computed by first determining the Fermi level of the system if it had NUM_WANN orbitals occupied and multiplying by 0.8. This gives reasonable freedom to determine the unitary transformation $U_{mn\mathbf{k}}$ from Bloch states to Wannier functions.

Tip: Careful tuning of this parameter is required to obtain a good Wannierization.

@@ Line 1: / Line 1: @@
-{{TAGDEF|CUTOFF_MU| [real]}}
+{{DISPLAYTITLE:CUTOFF_MU}}
+{{TAGDEF|CUTOFF_MU| [real] ( [real] )}}
 {{DEF|CUTOFF_MU| 0.8 * Fermi level of a system with {{TAG|NUM_WANN}} orbitals occupied|}}
-Description: {{TAG|CUTOFF_MU}} Specifies a cutoff energy <math>\mu</math> in units of eV for the cutoff function specified by {{TAG|CUTOFF_MU}}.
+Description: {{TAG|CUTOFF_MU}} specifies the energy cutoff <math>\mu</math> in eV for the function specified by {{TAG|CUTOFF_MU}}.
 ----
-Corresponds to the cutoff energy of the cutoff function to be used to obtain Wannier functions with the
+The value <math>\mu</math> of {{TAG|CUTOFF_MU}} corresponds to the energy cutoff of the cutoff function used to obtain Wannier functions with the
-[[Wannier_Functions#One-shot_single_value_decomposition (SVD)| one-shot method]].
+[[Wannier_functions#One-shot_single_value_decomposition (SVD)| one-shot method]].
-The meaning depends on the {{TAG|CUTOFF_TYPE}} tag.
+The meaning of <math>\mu</math> depends on the {{TAG|CUTOFF_TYPE}} tag.
+For spin-polarized calculations ({{TAGO|ISPIN|2}}), two values can be specified for {{TAG|CUTOFF_MU}}, one for each spin channel.
+If only a single value is specified, it will be used for both spin channels.
 The default value is computed by first determining the Fermi level
-of the system if it had {{TAG|NUM_WANN}} orbitals occupied and multiplying by 0.8. This gives reasonable freedom to determine the unitary matrix <math>U_{mn\mathbf{k}}</math> from Bloch states to Wannier functions.
+of the system if it had {{TAG|NUM_WANN}} orbitals occupied and multiplying by 0.8. This gives reasonable freedom to determine the unitary transformation <math>U_{mn\mathbf{k}}</math> from Bloch states to Wannier functions.
+{{NB|tip|Careful tuning of this parameter is required to obtain a good Wannierization.}}
-Careful tunning of this parameter is required to obtain a good Wannierization.
 == Related tags and articles==
 {{TAG|CUTOFF_TYPE}},
-{{TAG|CUTOFF_MU}},
+{{TAG|CUTOFF_SIGMA}},
-{{TAG|CUTOFF_SIGMA}}
+{{TAG|LSCDM}},
+{{TAG|LOCPROJ}}
-{{sc|LSCDM|Examples|Examples that use this tag}}
+{{sc|CUTOFF_MU|Examples|Examples that use this tag}}
-== References ==
-<references/>
-----
-[[Category:INCAR tag]][[Category:Wannier Functions]]
+[[Category:INCAR tag]][[Category:Wannier functions]]