CUTOFF_MU

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 $\mu$ in units of eV for the cutoff function specified by CUTOFF_MU.

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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 $U_{mn\mathbf{k}}$ 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_SIGMA, LSCDM, LOCPROJ

Examples that use this tag