Section DFT

• parameter needed by dft programs

• Section path: CP2K_INPUT / FORCE_EVAL / DFT

• This section cannot be repeated and cannot be optional.

• Subsections

  • AUXILIARY_DENSITY_MATRIX_METHOD
  • DENSITY_FITTING
  • EFIELD
  • EXTERNAL_POTENTIAL
  • LOCALIZE
  • LOW_SPIN_ROKS
  • LS_SCF
  • MGRID
  • PERIODIC_EFIELD
  • POISSON
  • PRINT
  • QS
  • REAL_TIME_PROPAGATION
  • RELATIVISTIC
  • SCF
  • SCP
  • SCRF
  • SIC
  • TDDFPT
  • XAS
  • XC

• Keywords

  • BASIS_SET_FILE_NAME
  • CHARGE
  • EXCITATIONS
  • GEMINAL_FILE_NAME
  • MULTIPLICITY
  • PLUS_U_METHOD
  • POTENTIAL_FILE_NAME
  • RELAX_MULTIPLICITY
  • ROKS
  • SUBCELLS
  • UKS
  • WFN_RESTART_FILE_NAME

• Keyword descriptions

  BASIS_SET_FILE_NAME
  	BASIS_SET_FILE_NAME <FILENAME>
  	Name of the basis set file, may include a path
  	This optional keyword can be repeated and it expects a list of words.
  	Default value: BASIS_SET

  CHARGE
  	CHARGE -1
  	The total charge of the system
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  EXCITATIONS
  	EXCITATIONS
  	If excitations should be calculated
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: NONE TDDFPT TDLR

  GEMINAL_FILE_NAME
  	GEMINAL_FILE_NAME <FILENAME>
  	Name of the geminal basis set file, may include a path
  	This optional keyword cannot be repeated and it expects precisely one string.
  	Default value: BASIS_GEMINAL

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

  PLUS_U_METHOD
  	METHOD LOWDIN
  	Method employed for the calculation of the DFT+U contribution
  	This optional 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 <FILENAME>
  	Name of the pseudo potential file, may include a path
  	This optional keyword cannot be repeated and it expects precisely one string.
  	Default value: POTENTIAL

  RELAX_MULTIPLICITY
  	RELAX_MULTIPLICITY YES
  	Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow an Aufbau principle. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations.
  	This optional 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: RELAX_MULTIP

  ROKS
  	ROKS
  	Requests a restricted open Kohn-Sham calculation
  	This optional 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 1.5
  	Read the grid size for subcell generation in the construction of neighbor lists.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E+00

  UKS
  	LSD
  	Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied
  	This optional 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 <FILENAME>
  	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 cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: RESTART_FILE_NAME