The CP2K project : input section DFT

Section DFT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT.

parameter needed by dft programs. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

BASIS_SET_FILE_NAME
BASIS_SET_FILE_NAME
Name of the basis set file, may include a path
This optional keyword expects a string. Default value: BASIS_SET
POTENTIAL_FILE_NAME
POTENTIAL_FILE_NAME
Name of the pseudo potential file, may include a path
This optional keyword expects a string. Default value: POTENTIAL
WFN_RESTART_FILE_NAME
WFN_RESTART_FILE_NAME
Name of the wavefunction restart file, may include a path. If no file is specified, the default is to open the file as generated by the wfn restart print key.
This optional keyword expects a string
variants: RESTART_FILE_NAME
UKS
LSD
Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
variants: UNRESTRICTED_KOHN_SHAM, LSD, SPIN_POLARIZED
ROKS
ROKS
Requests a restricted open Kohn-Sham calculation
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
variants: RESTRICTED_OPEN_KOHN_SHAM
MULTIPLICITY
MULTIPLICITY 3
Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons.
This optional keyword expects an integer. Default value: 0
variants: MULTIP
CHARGE
CHARGE -1
The total charge of the system
This optional keyword expects an integer. Default value: 0
EXCITATIONS
EXCITATIONS
If excitations should be calculated
This optional keyword expects a keyword. Default value: NONE
valid keywords: NONE, TDLR, TDDFPT
PLUS_U_METHOD
METHOD LOWDIN
Method employed for the calculation of the DFT+U contributuion
This optional keyword expects a keyword. Default value: MULLIKEN
valid keywords:
  • LOWDIN: Method based on Lowdin population analysis (computationally expensive, since the diagonalization of the overlap matrix is required, but possibly more robust than Mulliken)
  • MULLIKEN: Method based on Mulliken population analysis (computationally cheap method due to minor overhead)
  • MULLIKEN_CHARGES: Method based on Mulliken orbital charges (only the trace of PS is considered)
SUBCELLS
SUBCELLS 1.5
Read the grid size for subcell generation in the construction of neighbor lists.
This optional keyword expects a real. Default value: 2.0000000000000000E+00


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