CUTOFF MU: Difference between revisions
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Corresponds to the cutoff energy of the cutoff function to be used to obtain Wannier functions with the | Corresponds to the cutoff energy of the cutoff function to be used to obtain Wannier functions with the | ||
[[ | [[Wannier_functions#One-shot_single_value_decomposition (SVD)| one-shot method]]. | ||
The meaning depends on the {{TAG|CUTOFF_TYPE}} tag. | The meaning depends on the {{TAG|CUTOFF_TYPE}} tag. | ||
Revision as of 12:04, 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