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 (SCDM) method works by fitting a unitary matrix $U_{mn\mathbf{𝐤}}$ that transforms the basis from Bloch states $|{\psi }_{n\mathbf{𝐤}}⟩$ obtained by VASP to a Wannier basis $|w_{m\mathbf{𝐑}}⟩$.

$|w_{m\mathbf{𝐑}}⟩=\sum _{n\mathbf{𝐤}}{e}^{-i\mathbf{𝐤}\cdot \mathbf{𝐑}}{U}_{mn\mathbf{𝐤}}|{\psi }_{n\mathbf{𝐤}}⟩.$

This is done using a one-shot method through a singular-value decomposition as proposed by A. Damle and L. Lin .

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