How to go about the SCDM with VASP?

15 February 2025 0 968 Report

From what I know, this INCAR is provided in the VASPWiki:

ISMEAR = 0 ! use Gaussian smearing for insulator SIGMA = 0.01 ! use small smearing NBANDS = 16 ! use 16 bands, including unoccupied states NUM_WANN = 9 ! ... to map to 9 Wannier orbitals LSCDM = true ! ... using the SCDM method CUTOFF_TYPE = erfc ! choose erfc cutoff function CUTOFF_MU = 10 ! ... and place it at 10 eV CUTOFF_SIGMA = 0.1 ! ... with a width of 0.1 eV

But could someone detail out the steps for the SCDM approach for a spin polarised material?

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