QS

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

Subsections

Keyword descriptions

ALMO_SCF

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

Description: Perform ALMO SCF

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ALPHA0_HARD

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

Description: GAPW: Exponent for hard compensation charge

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ALPHA_WEIGHTS

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

Description: Gaussian exponent reference (rc=1.2 Bohr) for accurate integration in GAPW.

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CLUSTER_EMBED_SUBSYS

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

Description: A cluster treated with DFT in DFT embedding.

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CORE_PPL

Type: enum
Default: ANALYTIC
Usage: CORE_PPL ANALYTIC

Description: Specifies the method used to calculate the local pseudopotential contribution.

Valid values:

ANALYTIC Analytic integration of integrals
GRID Numerical integration on real space grid. Lumped together with core charge

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DFET_EMBEDDED

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

Description: Calculation with DFT-embedding potential.

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DMFET_EMBEDDED

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

Description: Calculation with DM embedding potential.

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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.

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EMBED_RESTART_FILE_NAME

Type: string
Usage: EMBED_RESTART_FILE_NAME

Description: Root of the file name where to read the embedding potential guess.

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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.

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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.

Mentions: ⭐Gaussian Augmented Plane Waves

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EPSISO

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

Description: GAPW: precision to determine an isolated projector

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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.

Mentions: ⭐Gaussian Augmented Plane Waves

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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.

Mentions: ⭐Gaussian Augmented Plane Waves

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EPS_CORE_CHARGE

Type: real
Usage: EPS_CORE_CHARGE real

Description: Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value

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EPS_CPC

Type: real
Usage: EPS_CPC real

Description: Sets precision of the GAPW projection. Overrides EPS_DEFAULT value

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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

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

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EPS_FILTER_MATRIX

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

Description: Sets the threshold for filtering matrix elements.

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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

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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

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EPS_PGF_ORB

Type: real
Usage: EPS_PGF_ORB real

Description: Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value

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EPS_PPL

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

Description: Adjusts the precision for the local part of the pseudo potential.

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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

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EPS_RHO

Type: real
Usage: EPS_RHO real

Description: Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value

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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

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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

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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.

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

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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.

Mentions: ⭐Geometry and cell optimization, ⭐Molecular Dynamics

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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

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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.

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.

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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.

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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.

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KG_METHOD

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

Description: Use a Kim-Gordon-like scheme.

References: Iannuzzi2006, Brelaz1979, Andermatt2016

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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.

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LMAXN0

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

Description: GAPW : max L number for the expansion compensation densities in spherical gaussians

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LMAXN1

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

Description: GAPW : max L number for expansion of the atomic densities in spherical gaussians

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LS_SCF

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

Description: Perform a linear scaling SCF

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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

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METHOD

Type: enum
Default: GPW
Usage: METHOD GAPW

Description: Specifies the electronic structure method that should be employed

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

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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.

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PW_GRID

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

Description: What kind of PW_GRID should be employed

Valid values:

SPHERICAL
- not tested
NS-FULLSPACE tested
NS-HALFSPACE
- not tested

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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.

Valid values:

FREE CP2K will select an appropriate value
TRUE blocked
FALSE not blocked

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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.

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QUADRATURE

Type: enum
Default: GC_LOG
Usage: QUADRATURE GC_SIMPLE

Description: GAPW: algorithm to construct the atomic radial grids

Valid values: