Section SCF

• parameters needed perform an scf run

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / SCF

• This section cannot be repeated and can be optional.

• Subsections

  • DIAGONALIZATION
  • MIXING
  • OT
  • OUTER_SCF
  • PRINT
  • SMEAR

• Keywords

  • ADDED_MOS
  • CHOLESKY
  • EPS_DIIS
  • EPS_EIGVAL
  • EPS_LUMO
  • EPS_SCF
  • EPS_SCF_HISTORY
  • LEVEL_SHIFT
  • MAX_DIIS
  • MAX_ITER_LUMO
  • MAX_SCF
  • MAX_SCF_HISTORY
  • NCOL_BLOCK
  • NROW_BLOCK
  • ROKS_F
  • ROKS_PARAMETERS
  • ROKS_SCHEME
  • SCF_GUESS

• Keyword descriptions

  ADDED_MOS
  	ADDED_MOS
  	Number of additional MOS added for each spin
  	This optional keyword cannot be repeated and it expects a list of integers.
  	Default value: 0

  CHOLESKY
  	CHOLESKY REDUCE
  	If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: REDUCE
  	List of valid keywords: INVERSE Restore uses operator multiply by inverse of the triangular matrix OFF The cholesky algorithm is not used REDUCE Reduce is called RESTORE Reduce is replaced by two restore

  EPS_DIIS
  	EPS_DIIS 5.0E-2
  	Threshold on the convergence to start using DIAG/DIIS
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01

  EPS_EIGVAL
  	EPS_EIGVAL 1.0
  	Throw away linear combinations of basis functions with a small eigenvalue in S
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05

  EPS_LUMO
  	EPS_LUMO 1.E-6
  	target accuracy of the computation of the lumo energy
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05
  	Alias names for this keyword: EPS_LUMOS

  EPS_SCF
  	EPS_SCF 1.E-6
  	target accuracy for the scf convergence
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05

  EPS_SCF_HISTORY
  	EPS_SCF_HISTORY 1.E-5
  	target accuracy for the scf convergence after the history pipeline is filled
  	This optional keyword cannot be repeated and it expects precisely one real.
  	The lone keyword defaults to 1.00000000E-05
  	Default value: 0.00000000E+00
  	Alias names for this keyword: EPS_SCF_HIST

  LEVEL_SHIFT
  	LEVEL_SHIFT 0.1
  	Use level shifting to improve convergence
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Alias names for this keyword: LSHIFT

  MAX_DIIS
  	MAX_DIIS 3
  	Maximum number of DIIS vectors to be used
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4
  	Alias names for this keyword: MAX_DIIS_BUFFER_SIZE

  MAX_ITER_LUMO
  	MAX_ITER_LUMO 100
  	The maximum number of iteration for the lumo computation
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 299
  	Alias names for this keyword: MAX_ITER_LUMOS

  MAX_SCF
  	MAX_SCF 200
  	Maximum number of SCF iteration to be performed for one optimization
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  MAX_SCF_HISTORY
  	MAX_SCF_HISTORY 1
  	Maximum number of SCF iterations after the history pipeline is filled
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	The lone keyword defaults to 1
  	Default value: 0
  	Alias names for this keyword: MAX_SCF_HIST

  NCOL_BLOCK
  	NCOL_BLOCK 31
  	Sets the number of columns in a scalapack block
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 32

  NROW_BLOCK
  	NROW_BLOCK 31
  	sets the number of rows in a scalapack block
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 32

  ROKS_F
  	ROKS_PARAMETER 1/2
  	Allows to define the parameter f for the general ROKS scheme.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-01
  	Alias names for this keyword: F_ROKS

  ROKS_PARAMETERS
  	ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2
  	Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv
  	This optional keyword cannot be repeated and it expects precisely 6 reals.
  	Default values: -5.00000000E-01 1.50000000E+00 5.00000000E-01 5.00000000E-01 1.50000000E+00 -5.00000000E-01
  	Alias names for this keyword: ROKS_PARAMETER

  ROKS_SCHEME
  	ROKS_SCHEME HIGH-SPIN
  	Selects the ROKS scheme when ROKS is applied.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HIGH-SPIN
  	List of valid keywords: GENERAL Without description, yet. HIGH-SPIN Without description, yet.

  SCF_GUESS
  	SCF_GUESS RESTART
  	Change the initial guess for the wavefunction.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ATOMIC
  	List of valid keywords: ATOMIC Generate an atomic density using the atomic code CORE Diagonalize the core hamiltonian for an initial guess. DENSITIES Use the aux_basis_set for collocation. HISTORY_RESTART Extrapolated from previous RESTART files. MOPAC Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods NONE Skip initial guess (only for NON-SCC DFTB). RANDOM Use random wavefunction coefficients. RESTART Use the RESTART file as an initial guess (and ATOMIC if not present). SPARSE Generate a sparse wavefunction using the atomic code (for OT based methods)