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 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 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