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 | ||
{{Available|6.5.0}} | |||
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== Tag options == | == Tag options == | ||
;{{ | ;{{TAG|KPOINTS_OPT_MODE|0}} | ||
:The diagonalization of the Hamiltonian at the alternative k-points is skipped entirely | :The diagonalization of the Hamiltonian at the alternative k-points is skipped entirely | ||
;{{ | ;{{TAG|KPOINTS_OPT_MODE|1}} | ||
:Uses the [[Blocked-Davidson algorithm]] (same as {{ | :Uses the [[Blocked-Davidson algorithm]] (same as {{TAG|ALGO|Normal}}) | ||
;{{ | ;{{TAG|KPOINTS_OPT_MODE|2}} | ||
:Performs an exact diagonalization (same as {{ | :Performs an exact diagonalization (same as {{TAG|ALGO|Exact}}) | ||
==Related tags and articles== | ==Related tags and articles== | ||
Latest revision as of 08:09, 24 October 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 |
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)