SCF

Parameters needed to perform an SCF run. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

ADDED_MOS

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Type: string[ ]
Default: 0
Usage: ADDED_MOS {integer|AUTO}

Description: Number of additional molecular orbitals added for each spin channel. This is commonly needed for smearing, excited-state, or post-Hartree-Fock calculations. Use -1 to add all available orbitals. For k-point smearing, use AUTO to select and adapt the virtual-space buffer. [Edit on GitHub]

CHOLESKY

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Type: enum
Default: RESTORE
Usage: CHOLESKY REDUCE

Description: If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines [Edit on GitHub]

Valid values:

  • 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

  • INVERSE_DBCSR Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible

EPS_DIIS

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Type: real
Default: 1.00000000E-001
Usage: EPS_DIIS 5.0e-2

Description: Threshold on the convergence to start using DIAG/DIIS or OT/DIIS. Default for OT/DIIS is never to switch. [Edit on GitHub]

EPS_EIGVAL

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Type: real
Default: 1.00000000E-005
Usage: EPS_EIGVAL 1.0

Description: Throw away linear combinations of basis functions with a small eigenvalue in S [Edit on GitHub]

EPS_LUMO

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Type: real
Default: 1.00000000E-005
Aliases: EPS_LUMOS
Usage: EPS_LUMO 1.0E-6

Description: Target accuracy for the calculation of the LUMO energies with the OT eigensolver. [Edit on GitHub]

EPS_SCF

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Type: real
Default: 1.00000000E-005
Usage: EPS_SCF 1.e-6

Description: Target convergence threshold for the inner SCF cycle. [Edit on GitHub]

EPS_SCF_HISTORY

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Type: real
Default: 0.00000000E+000
Aliases: EPS_SCF_HIST
Lone keyword: 1.00000000E-005
Usage: EPS_SCF_HISTORY 1.e-5

Description: Target accuracy for the SCF convergence after the history pipeline is filled. [Edit on GitHub]

EXTERNAL_DENSITY_FILE_NAME

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Type: string
Usage: EXTERNAL_DENSITY_FILE_NAME

Description: Cube file containing the electron density used when SCF_GUESS is EXTERNAL_DENSITY. The density is consumed once to build the first KS Hamiltonian; all subsequent densities are generated by the regular SCF solver. The cube grid has to coincide with the finest CP2K real-space grid. [Edit on GitHub]

FORCE_SCF_CALCULATION

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Type: logical
Default: F
Lone keyword: T
Usage: FORCE_SCF_CALCULATION logical_value

Description: Request a SCF type solution even for nonSCF methods. [Edit on GitHub]

IGNORE_CONVERGENCE_FAILURE

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Type: logical
Default: F
Lone keyword: T
Usage: IGNORE_CONVERGENCE_FAILURE logical_value

Description: If true, only a warning is issued if an SCF iteration has not converged. By default, a run is aborted if the required convergence criteria have not been achieved. [Edit on GitHub]

LEVEL_SHIFT

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Type: real
Default: 0.00000000E+000 [hartree]
Aliases: LSHIFT
Usage: LEVEL_SHIFT 0.1

Description: Use level shifting to improve convergence [Edit on GitHub]

MAX_DIIS

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Type: integer
Default: 4
Aliases: MAX_DIIS_BUFFER_SIZE
Usage: MAX_DIIS 3

Description: Maximum number of conventional DIIS subspace vectors to be used [Edit on GitHub]

MAX_ITER_LUMO

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Type: integer
Default: 299
Aliases: MAX_ITER_LUMOS
Usage: MAX_ITER_LUMO 100

Description: Maximum number of iterations for the calculation of the LUMO energies with the OT eigensolver. [Edit on GitHub]

MAX_SCF

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Type: integer
Default: 50
Usage: MAX_SCF 200

Description: Maximum number of inner SCF iterations for one electronic optimization. [Edit on GitHub]

MAX_SCF_HISTORY

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Type: integer
Default: 0
Aliases: MAX_SCF_HIST
Lone keyword: 1
Usage: MAX_SCF_HISTORY 1

Description: Maximum number of SCF iterations after the history pipeline is filled [Edit on GitHub]

NCOL_BLOCK

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Type: integer
Default: 32
Usage: NCOL_BLOCK 31

Description: Sets the number of columns in a scalapack block [Edit on GitHub]

NROW_BLOCK

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Type: integer
Default: 32
Usage: NROW_BLOCK 31

Description: sets the number of rows in a scalapack block [Edit on GitHub]

ROKS_F

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Type: real
Default: 5.00000000E-001
Aliases: F_ROKS
Usage: ROKS_F 1/2

Description: Allows to define the parameter f for the general ROKS scheme. [Edit on GitHub]

ROKS_PARAMETERS

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Type: real[6]
Default: -5.00000000E-001 1.50000000E+000 5.00000000E-001 5.00000000E-001 1.50000000E+000 -5.00000000E-001
Aliases: ROKS_PARAMETER
Usage: ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2

Description: 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 [Edit on GitHub]

ROKS_SCHEME

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Type: enum
Default: HIGH-SPIN
Usage: ROKS_SCHEME HIGH-SPIN

Description: Selects the ROKS scheme when ROKS is applied. [Edit on GitHub]

Valid values:

  • GENERAL

  • HIGH-SPIN

SCF_GUESS

🔗

Type: enum
Default: ATOMIC
Usage: SCF_GUESS RESTART

Description: Selects how the initial wavefunction or density matrix is generated. [Edit on GitHub]

Valid values:

  • ATOMIC Generate an atomic density using the atomic code and internal default values

  • 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.

  • 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

  • EHT Use the EHT (gfn0-xTB) code to generate an initial wavefunction.

  • SPARSE Generate a sparse wavefunction using the atomic code (for OT based methods)

  • EXTERNAL_DENSITY Read a scalar electron density from a cube file for the first SCF Hamiltonian

  • NONE Skip initial guess (only for non-self consistent methods).