QS

parameters needed to set up the Quickstep framework [Edit on GitHub]

Mentions: ⭐Gaussian Augmented Plane Waves, ⭐Local Resolution of Identity

Subsections

Keywords

Keyword descriptions

ALMO_SCF

🔗

Type: logical
Default: F
Lone keyword: T
Usage: ALMO_SCF

Description: Perform ALMO SCF [Edit on GitHub]

ALPHA0_HARD

🔗

Type: real
Default: 0.00000000E+000
Aliases: ALPHA0_H, ALPHA0
Usage: ALPHA0_HARD real

Description: GAPW: Exponent for hard compensation charge [Edit on GitHub]

ALPHA_WEIGHTS

🔗

Type: real
Default: 6.00000000E+000
Usage: ALPHA_WEIGHTS 10.0

Description: Gaussian exponent reference (rc=1.2 Bohr) in weight function for accurate integration in GAPW. [Edit on GitHub]

CLUSTER_EMBED_SUBSYS

🔗

Type: logical
Default: F
Lone keyword: T
Usage: CLUSTER_EMBED_SUBSYS FALSE

Description: A cluster treated with DFT in DFT embedding. [Edit on GitHub]

CORE_PPL

🔗

Type: enum
Default: ANALYTIC
Usage: CORE_PPL ANALYTIC

Description: Specifies the method used to calculate the local pseudopotential contribution. [Edit on GitHub]

Valid values:

  • ANALYTIC Analytic integration of integrals

  • GRID Numerical integration on real space grid. Lumped together with core charge

DFET_EMBEDDED

🔗

Type: logical
Default: F
Lone keyword: T
Usage: DFET_EMBEDDED FALSE

Description: Calculation with DFT-embedding potential. [Edit on GitHub]

DMFET_EMBEDDED

🔗

Type: logical
Default: F
Lone keyword: T
Usage: DMFET_EMBEDDED FALSE

Description: Calculation with DM embedding potential. [Edit on GitHub]

EMBED_CUBE_FILE_NAME

🔗

Type: string
Usage: EMBED_CUBE_FILE_NAME

Description: Root of the file name where to read the embedding potential (guess) as a cube. Whitespace-separated cube values are accepted. If adjacent values are written without whitespace, each value must occupy a 13-character E13.5 field. [Edit on GitHub]

EMBED_RESTART_FILE_NAME

🔗

Type: string
Usage: EMBED_RESTART_FILE_NAME

Description: Root of the file name where to read the embedding potential guess. [Edit on GitHub]

EMBED_SPIN_CUBE_FILE_NAME

🔗

Type: string
Usage: EMBED_SPIN_CUBE_FILE_NAME

Description: Root of the file name where to read the spin part of the embedding potential (guess) as a cube. Whitespace-separated cube values are accepted. If adjacent values are written without whitespace, each value must occupy a 13-character E13.5 field. [Edit on GitHub]

EPSFIT

🔗

Type: real
Default: 1.00000000E-004
Aliases: EPS_FIT
Usage: EPSFIT real

Description: GAPW: tolerance controlling the split of Gaussian basis functions into hard atom-centered and soft grid-expanded parts. Smaller values include harder Gaussians in the soft density and can require a larger MGRID cutoff. [Edit on GitHub]

Mentions: ⭐Gaussian Augmented Plane Waves

EPSISO

🔗

Type: real
Default: 1.00000000E-012
Aliases: EPS_ISO
Usage: EPSISO real

Description: GAPW: precision to determine an isolated projector [Edit on GitHub]

EPSRHO0

🔗

Type: real
Default: 1.00000000E-006
Aliases: EPSVRHO0, EPS_VRHO0
Usage: EPSRHO0 real

Description: GAPW: tolerance used to determine the range of the V(rho0-rho0_soft) compensation contribution. [Edit on GitHub]

Mentions: ⭐Gaussian Augmented Plane Waves

EPSSVD

🔗

Type: real
Default: 1.00000000E-008
Aliases: EPS_SVD
Usage: EPS_SVD real

Description: GAPW: tolerance used in the singular value decomposition of the projector matrix. Smaller values can improve numerical accuracy at increased cost. [Edit on GitHub]

Mentions: ⭐Gaussian Augmented Plane Waves

EPS_CORE_CHARGE

🔗

Type: real
Usage: EPS_CORE_CHARGE real

Description: Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value [Edit on GitHub]

EPS_CPC

🔗

Type: real
Usage: EPS_CPC real

Description: Sets precision of the GAPW projection. Overrides EPS_DEFAULT value [Edit on GitHub]

EPS_DEFAULT

🔗

Type: real
Default: 1.00000000E-010
Usage: EPS_DEFAULT real

Description: Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT [Edit on GitHub]

Mentions: ⭐How to make a SCF run converge, ⭐Geometry and cell optimization, ⭐Molecular Dynamics

EPS_FILTER_MATRIX

🔗

Type: real
Default: 0.00000000E+000
Usage: EPS_FILTER_MATRIX 1.0E-6

Description: Sets the threshold for filtering matrix elements. [Edit on GitHub]

EPS_GVG_RSPACE

🔗

Type: real
Aliases: EPS_GVG
Usage: EPS_GVG_RSPACE real

Description: Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value [Edit on GitHub]

EPS_KG_ORB

🔗

Type: real
Usage: EPS_KG_ORB 1.0E-8

Description: Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value [Edit on GitHub]

EPS_PGF_ORB

🔗

Type: real
Usage: EPS_PGF_ORB real

Description: Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value [Edit on GitHub]

EPS_PPL

🔗

Type: real
Default: 1.00000000E-002
Usage: EPS_PPL real

Description: Adjusts the precision for the local part of the pseudo potential. [Edit on GitHub]

EPS_PPNL

🔗

Type: real
Usage: EPS_PPNL real

Description: Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value [Edit on GitHub]

EPS_RHO

🔗

Type: real
Usage: EPS_RHO real

Description: Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value [Edit on GitHub]

EPS_RHO_GSPACE

🔗

Type: real
Usage: EPS_RHO_GSPACE real

Description: Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT value. Overrides EPS_RHO value [Edit on GitHub]

EPS_RHO_RSPACE

🔗

Type: real
Usage: EPS_RHO_RSPACE real

Description: Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT value. Overrides EPS_RHO value [Edit on GitHub]

EXTRAPOLATION

🔗

Type: enum
Default: ASPC
Aliases: INTERPOLATION, WF_INTERPOLATION
Usage: EXTRAPOLATION PS

Description: Extrapolation strategy for the wavefunction during e.g. MD. Not all options are available for all simulation methods. PS and ASPC are recommended, see also EXTRAPOLATION_ORDER. [Edit on GitHub]

Valid values:

  • USE_GUESS Use the method specified with SCF_GUESS, i.e. no extrapolation

  • USE_PREV_P Use the previous density matrix

  • LINEAR_WF Linear extrapolation of the wavefunction (not available for k-points)

  • LINEAR_P Linear extrapolation of the density matrix

  • LINEAR_PS Linear extrapolation of the density matrix times the overlap matrix (not available for k-points)

  • USE_PREV_WF Use the previous wavefunction

  • PS Higher order extrapolation of the density matrix times the overlap matrix

  • FROZEN Frozen … (not available for k-points)

  • ASPC Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy.

  • GEXT_PROJ GExt extrapolation for the density matrix times the overlap matrix.

  • GEXT_PROJ_QTR Quasi time reversible GExt extrapolation for the density matrix times the overlap matrix.

References: Kolafa2004, VandeVondele2005, Kühne2007

Mentions: ⭐How to make a SCF run converge, ⭐Geometry and cell optimization, ⭐Molecular Dynamics

EXTRAPOLATION_ORDER

🔗

Type: integer
Default: 3
Usage: EXTRAPOLATION_ORDER {integer}

Description: Order for the PS, ASPC extrapolation (typically 2-4) or order for the GEXT_PROJ, GEXT_PROJ_QTR extrapolation (typically 4-10). Higher order might bring more accuracy, but comes, for large systems, also at some cost. In some cases, a high order extrapolation is not stable, and the order needs to be reduced. [Edit on GitHub]

Mentions: ⭐Geometry and cell optimization, ⭐Molecular Dynamics

FORCE_PAW

🔗

Type: logical
Default: F
Lone keyword: T
Usage: FORCE_PAW

Description: Use the GAPW scheme also for atoms with soft basis sets, i.e. the local densities are computed even if hard and soft should be equal. If this keyword is not set to true, those atoms with soft basis sets are treated by a GPW scheme, i.e. the corresponding density contribution goes on the global grid and is expanded in PW. This option nullifies the effect of the GPW_TYPE in the atomic KIND [Edit on GitHub]

GAPW_1C_BASIS

🔗

Type: enum
Default: ORB
Usage: GAPW_1C_BASIS MEDIUM

Description: Specifies how to construct the GAPW one center basis set. Default is to use the primitives from the orbital basis. [Edit on GitHub]

Valid values:

  • ORB Use orbital basis set.

  • EXT_SMALL Extension using Small number of primitive Gaussians.

  • EXT_MEDIUM Extension using Medium number of primitive Gaussians.

  • EXT_LARGE Extension using Large number of primitive Gaussians.

  • EXT_VERY_LARGE Extension using Very Large number of primitive Gaussians.

GAPW_ACCURATE_XCINT

🔗

Type: logical
Default: F
Lone keyword: T
Usage: GAPW_ACCURATE_XCINT

Description: Use the accurate GAPW/GAPW_XC XC integration scheme for one-center hard/soft density differences. This opt-in path covers regular GAPW/GAPW_XC XC energy, potential, forces, mGGA/tau terms, NLCC, Fine-XC grids, local XC energy-density transfer, analytical stress, TDDFPT/response forces, ADMM-GAPW force paths, an ADMM-GAPW diagonal stress debug path, nonlocal vdW smoke coverage, representative k-point, XAS_TDP, and RTBSE smoke cases, and KG GAPW/GAPW_XC EMBED, EMBED_RI, ATOMIC, and NONE cases. Regular-grid local energy and stress cube print keys keep their existing soft-grid semantics and are not changed by this keyword. The default remains off while this coverage is being prepared for a future default change. [Edit on GitHub]

HIGH_LEVEL_EMBED_SUBSYS

🔗

Type: logical
Default: F
Lone keyword: T
Usage: HIGH_LEVEL_EMBED_SUBSYS FALSE

Description: A cluster treated with a high-level method in DFT embedding. [Edit on GitHub]

KG_METHOD

🔗

Type: logical
Default: F
Lone keyword: T
Usage: KG_METHOD

Description: Use a Kim-Gordon-like scheme. [Edit on GitHub]

References: Iannuzzi2006, Brelaz1979, Andermatt2016

LADDN0

🔗

Type: integer
Default: 99
Usage: LADDN0 integer

Description: GAPW : integer added to the max L of the basis set, used to determine the maximum value of L for the compensation charge density. [Edit on GitHub]

LMAXN0

🔗

Type: integer
Default: 2
Aliases: LMAXRHO0
Usage: LMAXN0 integer

Description: GAPW : max L number for the expansion compensation densities in spherical gaussians [Edit on GitHub]

LMAXN1

🔗

Type: integer
Default: -1
Aliases: LMAXRHO1
Usage: LMAXN1 integer

Description: GAPW : max L number for expansion of the atomic densities in spherical gaussians [Edit on GitHub]

LS_SCF

🔗

Type: logical
Default: F
Lone keyword: T
Usage: LS_SCF

Description: Perform a linear scaling SCF [Edit on GitHub]

MAX_RAD_LOCAL

🔗

Type: real
Default: 2.50000000E+001
Usage: MAX_RAD_LOCAL real

Description: GAPW : maximum radius of gaussian functions included in the generation of projectors [Edit on GitHub]

METHOD

🔗

Type: enum
Default: GPW
Usage: METHOD GAPW

Description: Specifies the electronic structure method that should be employed [Edit on GitHub]

Valid values:

  • GAPW Gaussian and augmented plane waves method

  • GAPW_XC Gaussian and augmented plane waves method only for XC

  • GPW Gaussian and plane waves method

  • LRIGPW Local resolution of identity method

  • RIGPW Resolution of identity method for HXC terms

  • MNDO MNDO semiempirical

  • MNDOD MNDO-d semiempirical

  • AM1 AM1 semiempirical

  • PM3 PM3 semiempirical

  • PM6 PM6 semiempirical

  • PM6-FM PM6-FM semiempirical

  • PDG PDG semiempirical

  • RM1 RM1 semiempirical

  • PNNL PNNL semiempirical

  • DFTB DFTB Density Functional based Tight-Binding

  • XTB GFN-xTB Extended Tight-Binding

  • OFGPW OFGPW Orbital-free GPW method

References: Lippert1997, Lippert1999, Krack2000, VandeVondele2005, VandeVondele2006, Dewar1977, Dewar1985, Rocha2006, Stewart1989, Thiel1992, Repasky2002, Stewart2007, VanVoorhis2015, Chang2008

Mentions: ⭐X-Ray Absorption from TDDFT, ⭐Extended Tight Binding

MIN_PAIR_LIST_RADIUS

🔗

Type: real
Default: 0.00000000E+000
Usage: MIN_PAIR_LIST_RADIUS real

Description: Set the minimum value [Bohr] for the overlap pair list radius. Default is 0.0 Bohr, negative values are changed to the cell size. This allows to control the sparsity of the KS matrix for HFX calculations. [Edit on GitHub]

ORDER_WEIGHTS

🔗

Type: integer
Default: 0
Usage: ORDER_WEIGHTS 1

Description: Order of r^2 polynomial (2n) in weight function for accurate integration in GAPW. [Edit on GitHub]

PW_GRID

🔗

Type: enum
Default: NS-FULLSPACE
Usage: PW_GRID NS-FULLSPACE

Description: What kind of PW_GRID should be employed [Edit on GitHub]

Valid values:

  • SPHERICAL

    • not tested

  • NS-FULLSPACE tested

  • NS-HALFSPACE

    • not tested

PW_GRID_BLOCKED

🔗

Type: enum
Default: FREE
Usage: PW_GRID_BLOCKED FREE

Description: Can be used to set the distribution in g-space for the pw grids and their FFT. [Edit on GitHub]

Valid values:

  • FREE CP2K will select an appropriate value

  • TRUE blocked

  • FALSE not blocked

PW_GRID_LAYOUT

🔗

Type: integer[2]
Default: -1 -1
Usage: PW_GRID_LAYOUT 4 16

Description: Force a particular real-space layout for the plane waves grids. Numbers ≤ 0 mean that this dimension is free, incorrect layouts will be ignored. The default (/-1,-1/) causes CP2K to select a good value, i.e. plane distributed for large grids, more general distribution for small grids. [Edit on GitHub]

QUADRATURE

🔗

Type: enum
Default: GC_LOG
Usage: QUADRATURE GC_SIMPLE

Description: GAPW: algorithm to construct the atomic radial grids [Edit on GitHub]

Valid values:

  • GC_SIMPLE Gauss-Chebyshev quadrature

  • GC_TRANSFORMED Transformed Gauss-Chebyshev quadrature

  • GC_LOG Logarithmic transformed Gauss-Chebyshev quadrature

REF_EMBED_SUBSYS

🔗

Type: logical
Default: F
Lone keyword: T
Usage: REF_EMBED_SUBSYS FALSE

Description: A total, reference, system in DFT embedding. [Edit on GitHub]

STO_NG

🔗

Type: integer
Default: 6
Usage: STO_NG

Description: Order of Gaussian type expansion of Slater orbital basis sets. [Edit on GitHub]

TRANSPORT

🔗

Type: logical
Default: F
Lone keyword: T
Usage: TRANSPORT

Description: Perform transport calculations (coupling CP2K and OMEN) [Edit on GitHub]