CUTOFF MU: Difference between revisions
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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 matrix <math>U_{mn\mathbf{k}}</math> from Bloch states to Wannier functions. | ||
Careful | Careful tuning of this parameter is required to obtain a good Wannierization. | ||
== Related tags and articles== | == Related tags and articles== | ||
{{TAG|CUTOFF_TYPE}}, | {{TAG|CUTOFF_TYPE}}, | ||
{{TAG|CUTOFF_MU}}, | {{TAG|CUTOFF_MU}}, | ||
{{TAG|CUTOFF_SIGMA}} | {{TAG|CUTOFF_SIGMA}}, | ||
{{TAG|LSCDM}}, | |||
{{TAG|LOCPROJ}} | |||
{{sc| | {{sc|CUTOFF_MU|Examples|Examples that use this tag}} | ||
== References == | == References == | ||
Revision as of 09:30, 19 July 2022
CUTOFF_MU = [real]
| Default: CUTOFF_MU | = 0.8 * Fermi level of a system with NUM_WANN orbitals occupied |
Description: CUTOFF_MU Specifies a cutoff energy [math]\displaystyle{ \mu }[/math] in units of eV for the cutoff function specified by CUTOFF_MU.
Corresponds to the cutoff energy of the cutoff function to be used to obtain Wannier functions with the one-shot method. The meaning depends on the CUTOFF_TYPE tag.
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 matrix [math]\displaystyle{ U_{mn\mathbf{k}} }[/math] from Bloch states to Wannier functions.
Careful tuning of this parameter is required to obtain a good Wannierization.
Related tags and articles
CUTOFF_TYPE, CUTOFF_MU, CUTOFF_SIGMA, LSCDM, LOCPROJ