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}} specifies | Description: {{TAG|CUTOFF_MU}} specifies the cutoff energy <math>\mu</math> in eV for the function specified by {{TAG|CUTOFF_MU}}. | ||
---- | ---- | ||
The value <math>\mu</math> of {{TAG|CUTOFF_MU}} 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]]. | [[Wannier_functions#One-shot_single_value_decomposition (SVD)| one-shot method]]. | ||
The meaning depends on the {{TAG|CUTOFF_TYPE}} tag. | The of <math>\mu</math> meaning depends on the {{TAG|CUTOFF_TYPE}} tag. | ||
The default value is computed by first determining the Fermi level | The default value is computed by first determining the Fermi level | ||
of the system if it had {{TAG|NUM_WANN}} orbitals occupied and multiplying by 0.8. This gives reasonable freedom to determine the unitary | of the system if it had {{TAG|NUM_WANN}} orbitals occupied and multiplying by 0.8. This gives reasonable freedom to determine the unitary transformation <math>U_{mn\mathbf{k}}</math> from Bloch states to Wannier functions. | ||
{{NB|tip|Careful tuning of this parameter is required to obtain a good Wannierization.}} | |||
Careful tuning of this parameter is required to obtain a good Wannierization. | |||
== Related tags and articles== | == Related tags and articles== | ||
Revision as of 10:06, 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 the cutoff energy in eV for the function specified by CUTOFF_MU.
The value of CUTOFF_MU corresponds to the cutoff energy 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. |