LSCDM

LSCDM = .TRUE. | .FALSE. 

Default: LSCDM

= .FALSE.

Description: LSCDM switches on the selected columns of the density matrix (SCDM) method.

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The selected columns of the density matrix LSCDM method works by fitting a unitary matrix $U_{mn\mathbf{k}}$ that transforms from the Bloch states obtained by VASP to a Wannier basis. The SCDM method is implemented as proposed by A. Dale and L. Lin . This is done using a one-shot method through a singular-value decomposition (SVD).

In order to obtain a good Wannierization, a certain level of freedom should be given to the localized orbitals to adequately accommodate the Bloch states. This is controlled by the cutoff function specified by the CUTOFF_TYPE tag and related parameters $\mu$ (CUTOFF_MU) and $\sigma$ (CUTOFF_SIGMA).

Related tags and articles

CUTOFF_TYPE, CUTOFF_MU, CUTOFF_SIGMA

Examples that use this tag

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