The CP2K project : input section SCF

Section SCF

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

parameters needed perform an scf run. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

MAX_ITER_LUMO
MAX_ITER_LUMO 100
The maximum number of iteration for the lumo computation
This optional keyword expects an integer. Default value: 299
variants: MAX_ITER_LUMOS
EPS_LUMO
EPS_LUMO 1.e-6
target accuracy of the computation of the lumo energy
This optional keyword expects a real. Default value: 1.0000000000000001E-05
variants: EPS_LUMOS
MAX_SCF
MAX_SCF 200
Maximum number of SCF iteration to be performed for one optimization
This optional keyword expects an 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 expects an integer
This keyword behaves as a switch 1 . Default value: 0
variants: MAX_SCF_HIST
MAX_DIIS
MAX_DIIS 3
Maximum number of DIIS vectors to be used
This optional keyword expects an integer. Default value: 4
variants: MAX_DIIS_BUFFER_SIZE
LEVEL_SHIFT
LEVEL_SHIFT 0.1
Use level shifting to improve convergence
This optional keyword expects a real. Default value: 0.0000000000000000E+00
variants: LSHIFT
EPS_SCF
EPS_SCF 1.e-6
target accuracy for the scf convergence
This optional keyword expects a real. Default value: 1.0000000000000001E-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 expects a real
This keyword behaves as a switch 1.0000000000000001E-05 . Default value: 0.0000000000000000E+00
variants: EPS_SCF_HIST
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 expects a keyword. Default value: REDUCE
valid keywords:
  • OFF: The cholesky algorithm is not used
  • REDUCE: Reduce is called
  • RESTORE: Reduce is replaced by two restore
  • INVERSE: Restore uses operator multiply by inverse of the triangular matrix
EPS_EIGVAL
EPS_EIGVAL 1.0
Throw away linear combinations of basis functions with a small eigenvalue in S
This optional keyword expects a real. Default value: 1.0000000000000001E-05
EPS_DIIS
EPS_DIIS 5.0e-2
Threshold on the convergence to start using DIAG/DIIS
This optional keyword expects a real. Default value: 1.0000000000000001E-01
SCF_GUESS
SCF_GUESS RESTART
Change the initial guess for the wavefunction.
This optional keyword expects a keyword. Default value: ATOMIC
valid keywords:
  • ATOMIC: Generate an atomic density using the atomic code
  • RESTART: Use the RESTART file as an initial guess (and ATOMIC if not present).
  • RANDOM: Use random wavefunction coefficients.
  • 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).
NROW_BLOCK
NROW_BLOCK 31
sets the number of rows in a scalapack block
This optional keyword expects an integer. Default value: 32
NCOL_BLOCK
NCOL_BLOCK 31
Sets the number of columns in a scalapack block
This optional keyword expects an integer. Default value: 32
ADDED_MOS
ADDED_MOS
Number of additional MOS added for each spin
This optional keyword expects a list of integers. Default value: 0
ROKS_SCHEME
ROKS_SCHEME HIGH-SPIN
Selects the ROKS scheme when ROKS is applied.
This optional keyword expects a keyword. Default value: HIGH-SPIN
valid keywords: GENERAL, HIGH-SPIN
ROKS_F
ROKS_PARAMETER 1/2
Allows to define the parameter f for the general ROKS scheme.
This optional keyword expects a real. Default value: 5.0000000000000000E-01
variants: 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 expects precisely 6 reals. Default value: -5.0000000000000000E-01 1.5000000000000000E+00 5.0000000000000000E-01 5.0000000000000000E-01 \ 1.5000000000000000E+00 -5.0000000000000000E-01
variants: ROKS_PARAMETER


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