KPOINTS OPT MODE

KPOINTS_OPT_MODE = 0 | 1 | 2
Default: KPOINTS_OPT_MODE = 1 

Description: Selects which diagonalization algorithm to use for the optional k-points driver

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Sometimes, the electronic Kohn-Sham orbitals are required on an alternative k-point mesh, for example via KPOINTS_OPT or KPOINTS_ELPH. In this case, the tag KPOINTS_OPT_MODE selects which diagonalization algorithm should be used to obtain these eigenvalues.

Tag options

KPOINTS_OPT_MODE = 0

The diagonalization of the Hamiltonian at the alternative k-points is skipped entirely

KPOINTS_OPT_MODE = 1

Uses the Blocked-Davidson algorithm (same as ALGO = Normal)

KPOINTS_OPT_MODE = 2

Performs an exact diagonalization (same as ALGO = Exact)

Related tags and articles

• KPOINTS_OPT
• KPOINTS_ELPH
• ALGO