CUTOFF MU: Difference between revisions
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The value <math>\mu</math> of {{TAG|CUTOFF_MU}} corresponds to the cutoff | The value <math>\mu</math> of {{TAG|CUTOFF_MU}} corresponds to the energy cutoff of the cutoff function to be 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 of <math>\mu</math> meaning depends on the {{TAG|CUTOFF_TYPE}} tag. | The of <math>\mu</math> meaning depends on the {{TAG|CUTOFF_TYPE}} tag. | ||
Revision as of 07:50, 20 October 2023
CUTOFF_MU = [real]
| Default: CUTOFF_MU | = 0.8 * Fermi level of a system with NUM_WANN orbitals occupied |
Description: CUTOFF_MU specifies the cutoff energy in eV for the function specified by CUTOFF_MU.
The value of CUTOFF_MU corresponds to the energy cutoff of the cutoff function to be used to obtain Wannier functions with the one-shot method. The of 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 transformation from Bloch states to Wannier functions.
| Tip: Careful tuning of this parameter is required to obtain a good Wannierization. |