Section DFT

• Parameter needed by LCAO DFT programs

• Section path: CP2K_INPUT / FORCE_EVAL / DFT

• This section cannot be repeated.

• Subsections

  • ALMO_SCF
  • AUXILIARY_DENSITY_MATRIX_METHOD
  • DENSITY_FITTING
  • EFIELD
  • EXTERNAL_DENSITY
  • EXTERNAL_POTENTIAL
  • EXTERNAL_VXC
  • KG_METHOD
  • KPOINTS
  • LOCALIZE
  • LOW_SPIN_ROKS
  • LS_SCF
  • MGRID
  • PERIODIC_EFIELD
  • POISSON
  • PRINT
  • QS
  • REAL_TIME_PROPAGATION
  • RELATIVISTIC
  • SCCS
  • SCF
  • SCRF
  • SIC
  • TDDFPT
  • TRANSPORT
  • XAS
  • XAS_TDP
  • XC

• Keywords

  • AUTO_BASIS
  • BASIS_SET_FILE_NAME
  • CHARGE
  • EXCITATIONS
  • MULTIPLICITY
  • PLUS_U_METHOD
  • POTENTIAL_FILE_NAME
  • RELAX_MULTIPLICITY
  • ROKS
  • SUBCELLS
  • SURFACE_DIPOLE_CORRECTION
  • SURF_DIP_DIR
  • UKS
  • WFN_RESTART_FILE_NAME

• Keyword descriptions

  AUTO_BASIS
  	AUTO_BASIS {Word} ...
  	Specify size of automatically generated auxiliary basis sets: Options={small,medium,large,huge}
  	This keyword can be repeated and it expects a list of words.
  	Default value: X X

  BASIS_SET_FILE_NAME
  	BASIS_SET_FILE_NAME {String}
  	Name of the basis set file, may include a path
  	This keyword can be repeated and it expects precisely one string.
  	Default value: BASIS_SET

  CHARGE
  	CHARGE {Integer}
  	The total charge of the system
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  EXCITATIONS
  	EXCITATIONS {Keyword}
  	If excitations should be calculated
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: NONE Without description, yet. TDDFPT Without description, yet. TDLR Without description, yet.

  MULTIPLICITY
  	MULTIPLICITY {Integer}
  	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 keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0
  	Alias names for this keyword: MULTIP

  PLUS_U_METHOD
  	PLUS_U_METHOD {Keyword}
  	Method employed for the calculation of the DFT+U contribution
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MULLIKEN
  	List of 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 using the net AO and overlap populations (computationally cheap method) MULLIKEN_CHARGES Method based on Mulliken gross orbital populations (GOP)

  POTENTIAL_FILE_NAME
  	POTENTIAL_FILE_NAME {String}
  	Name of the pseudo potential file, may include a path
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: POTENTIAL

  RELAX_MULTIPLICITY
  	RELAX_MULTIPLICITY {Real}
  	Tolerance in Hartrees. Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow the Aufbau principle. A value greater than zero activates this option. Larger tolerance values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Alias names for this keyword: RELAX_MULTIP

  ROKS
  	ROKS {Logical}
  	Requests a restricted open Kohn-Sham calculation
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: RESTRICTED_OPEN_KOHN_SHAM

  SUBCELLS
  	SUBCELLS {Real}
  	Read the grid size for subcell generation in the construction of neighbor lists.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E+000

  SURFACE_DIPOLE_CORRECTION
  	SURFACE_DIPOLE_CORRECTION {Logical}
  	For slab calculations with asymmetric geometries, activate the correction of the electrostatic potential with by compensating for the surface dipole. Implemented only for slabs with normal parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: SURFACE_DIPOLE, SURF_DIP
  	This keyword cites the following reference: [BENGTSSON1999]

  SURF_DIP_DIR
  	SURF_DIP_DIR {Keyword}
  	Cartesian axis parallel to surface normal.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: Z
  	List of valid keywords: X Along x Y Along y Z Along z

  UKS
  	UKS {Logical}
  	Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: UNRESTRICTED_KOHN_SHAM, LSD, SPIN_POLARIZED

  WFN_RESTART_FILE_NAME
  	WFN_RESTART_FILE_NAME {String}
  	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 keyword cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: RESTART_FILE_NAME