DMFT_BASIS

DMFT_BASIS = MLWF | BLOCH | LOCPROJ

Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations.

This tag is effective for ALGO=CRPA[R] and ALGO=2E4W and is ignored otherwise. The tag affects how NTARGET_STATES is interpreted. For instance

DMFT_BASIS = BLOCH
NTARGET_STATES = 1 4 5 8

evaluates the Coulomb matrix elements in the Bloch basis for band 1, 4, 5 and 8.

In contrast,

DMFT_BASIS = MLWF
NTARGET_STATES = 1 4 5 8

evaluates the Coulomb matrix elements in the Wannier basis for the states 1, 4, 5 and 8 defined in the INCAR file or read from the WANPROJ file.