KPOINTS OPT MODE: Difference between revisions
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Description: Selects which diagonalization algorithm to use for the optional k-points driver | Description: Selects which diagonalization algorithm to use for the optional k-points driver | ||
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Revision as of 12:25, 21 August 2025
KPOINTS_OPT_MODE = 0 | 1 | 2
Default: KPOINTS_OPT_MODE = 1
Description: Selects which diagonalization algorithm to use for the optional k-points driver
| Mind: Available as of VASP 6.5.0 |
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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)