CUTOFF MU: Difference between revisions
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{{DEF|CUTOFF_MU| 0.8 * Fermi level of a system with {{TAG|NUM_WANN}} orbitals occupied|}} | {{DEF|CUTOFF_MU| 0.8 * Fermi level of a system with {{TAG|NUM_WANN}} orbitals occupied|}} | ||
Description: {{TAG|CUTOFF_MU}} | Description: {{TAG|CUTOFF_MU}} specifies a cutoff energy <math>\mu</math> in units of eV for the cutoff function specified by {{TAG|CUTOFF_MU}}. | ||
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Revision as of 09:04, 20 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.