QS

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

Subsections

• CDFT
• DDAPC_RESTRAINT
• DFTB
• DISTRIBUTION
• LRIGPW
• MULLIKEN_RESTRAINT
• OPTIMIZE_LRI_BASIS
• OPT_DMFET
• OPT_EMBED
• S2_RESTRAINT
• SE
• XTB

Keywords

• ALMO_SCF

• ALPHA0_HARD

• CLUSTER_EMBED_SUBSYS

• CORE_PPL

• DFET_EMBEDDED

• DMFET_EMBEDDED

• EMBED_CUBE_FILE_NAME

• EMBED_RESTART_FILE_NAME

• EMBED_SPIN_CUBE_FILE_NAME

• EPSFIT

• EPSISO

• EPSRHO0

• EPSSVD

• EPS_CORE_CHARGE

• EPS_CPC

• EPS_DEFAULT

• EPS_FILTER_MATRIX

• EPS_GVG_RSPACE

• EPS_KG_ORB

• EPS_PGF_ORB

• EPS_PPL

• EPS_PPNL

• EPS_RHO

• EPS_RHO_GSPACE

• EPS_RHO_RSPACE

• EXTRAPOLATION

• EXTRAPOLATION_ORDER

• FORCE_PAW

• GAPW_1C_BASIS

• HIGH_LEVEL_EMBED_SUBSYS

• KG_METHOD

• LADDN0

• LMAXN0

• LMAXN1

• LS_SCF

• MAX_RAD_LOCAL

• METHOD

• MIN_PAIR_LIST_RADIUS

• PW_GRID

• PW_GRID_BLOCKED

• PW_GRID_LAYOUT

• QUADRATURE

• REF_EMBED_SUBSYS

• STO_NG

• TRANSPORT

Keyword descriptions

ALMO_SCF: logical = F

Lone keyword: T

Usage: ALMO_SCF

Perform ALMO SCF [Edit on GitHub]

ALPHA0_HARD: real = 0.00000000E+000

Aliases: ALPHA0_H ,ALPHA0

Usage: ALPHA0_HARD real

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

CLUSTER_EMBED_SUBSYS: logical = F

Lone keyword: T

Usage: CLUSTER_EMBED_SUBSYS FALSE

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

CORE_PPL: enum = ANALYTIC

Usage: CORE_PPL ANALYTIC

Valid values:

• ANALYTIC Analytic integration of integrals

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

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

DFET_EMBEDDED: logical = F

Lone keyword: T

Usage: DFET_EMBEDDED FALSE

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

DMFET_EMBEDDED: logical = F

Lone keyword: T

Usage: DMFET_EMBEDDED FALSE

Calculation with DM embedding potential. [Edit on GitHub]

EMBED_CUBE_FILE_NAME: string

Usage: EMBED_CUBE_FILE_NAME

Root of the file name where to read the embedding potential (guess) as a cube. [Edit on GitHub]

EMBED_RESTART_FILE_NAME: string

Usage: EMBED_RESTART_FILE_NAME

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

EMBED_SPIN_CUBE_FILE_NAME: string

Usage: EMBED_SPIN_CUBE_FILE_NAME

Root of the file name where to read the spin part of the embedding potential (guess) as a cube. [Edit on GitHub]

EPSFIT: real = 1.00000000E-004

Aliases: EPS_FIT

Usage: EPSFIT real

GAPW: precision to give the extension of a hard gaussian [Edit on GitHub]

EPSISO: real = 1.00000000E-012

Aliases: EPS_ISO

Usage: EPSISO real

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

EPSRHO0: real = 1.00000000E-006

Aliases: EPSVRHO0 ,EPS_VRHO0

Usage: EPSRHO0 real

GAPW : precision to determine the range of V(rho0-rho0soft) [Edit on GitHub]

EPSSVD: real = 1.00000000E-008

Aliases: EPS_SVD

Usage: EPS_SVD real

GAPW: tolerance used in the singular value decomposition of the projector matrix [Edit on GitHub]

EPS_CORE_CHARGE: real

Usage: EPS_CORE_CHARGE real

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

EPS_CPC: real

Usage: EPS_CPC real

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

EPS_DEFAULT: real = 1.00000000E-010

Usage: EPS_DEFAULT real

Mentions: ⭐Molecular Dynamics

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

EPS_FILTER_MATRIX: real = 0.00000000E+000

Usage: EPS_FILTER_MATRIX 1.0E-6

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

EPS_GVG_RSPACE: real

Aliases: EPS_GVG

Usage: EPS_GVG_RSPACE real

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

EPS_KG_ORB: real

Usage: EPS_KG_ORB 1.0E-8

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

EPS_PGF_ORB: real

Usage: EPS_PGF_ORB real

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

EPS_PPL: real = 1.00000000E-002

Usage: EPS_PPL real

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

EPS_PPNL: real

Usage: EPS_PPNL real

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

EPS_RHO: real

Usage: EPS_RHO real

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

EPS_RHO_GSPACE: real

Usage: EPS_RHO_GSPACE real

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

EPS_RHO_RSPACE: real

Usage: EPS_RHO_RSPACE real

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

EXTRAPOLATION: enum = ASPC

Aliases: INTERPOLATION ,WF_INTERPOLATION

Usage: EXTRAPOLATION PS

Valid values:

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

• USE_PREV_P Use the previous density matrix

• USE_PREV_RHO_R Use the previous density in real space

• 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 (not available for K-points)

• PS Higher order extrapolation of the density matrix times the overlap matrix (not available for K-points)

• FROZEN Frozen …

• ASPC Always stable predictor corrector, similar to PS, but going for MD stability instead of initial guess accuracy. (not available for K-points)

References: Kolafa2004, VandeVondele2005, Kuhne2007

Mentions: ⭐Molecular Dynamics

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]

EXTRAPOLATION_ORDER: integer = 3

Usage: EXTRAPOLATION_ORDER {integer}

Mentions: ⭐Molecular Dynamics

Order for the PS or ASPC extrapolation (typically 2-4). 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]

FORCE_PAW: logical = F

Lone keyword: T

Usage: FORCE_PAW

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: enum = ORB

Usage: GAPW_1C_BASIS MEDIUM

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.

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

HIGH_LEVEL_EMBED_SUBSYS: logical = F

Lone keyword: T

Usage: HIGH_LEVEL_EMBED_SUBSYS FALSE

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

KG_METHOD: logical = F

Lone keyword: T

Usage: KG_METHOD

References: Iannuzzi2006, Brelaz1979, Andermatt2016

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

LADDN0: integer = 99

Usage: LADDN0 integer

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: integer = 2

Aliases: LMAXRHO0

Usage: LMAXN0 integer

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

LMAXN1: integer = -1

Aliases: LMAXRHO1

Usage: LMAXN1 integer

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

LS_SCF: logical = F

Lone keyword: T

Usage: LS_SCF

Perform a linear scaling SCF [Edit on GitHub]

MAX_RAD_LOCAL: real = 2.50000000E+001

Usage: MAX_RAD_LOCAL real

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

METHOD: enum = GPW

Usage: METHOD GAPW

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

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

MIN_PAIR_LIST_RADIUS: real = 0.00000000E+000

Usage: MIN_PAIR_LIST_RADIUS real

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]

PW_GRID: enum = NS-FULLSPACE

Usage: PW_GRID NS-FULLSPACE

Valid values:

• SPHERICAL

  • not tested

• NS-FULLSPACE tested

• NS-HALFSPACE

  • not tested

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

PW_GRID_BLOCKED: enum = FREE

Usage: PW_GRID_BLOCKED FREE

Valid values:

• FREE CP2K will select an appropriate value

• TRUE blocked

• FALSE not blocked

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

PW_GRID_LAYOUT: integer[2] = -1 -1

Usage: PW_GRID_LAYOUT 4 16

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: enum = GC_LOG

Usage: QUADRATURE GC_SIMPLE

Valid values:

• GC_SIMPLE Gauss-Chebyshev quadrature

• GC_TRANSFORMED Transformed Gauss-Chebyshev quadrature

• GC_LOG Logarithmic transformed Gauss-Chebyshev quadrature

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

REF_EMBED_SUBSYS: logical = F

Lone keyword: T

Usage: REF_EMBED_SUBSYS FALSE

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

STO_NG: integer = 6

Usage: STO_NG

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

TRANSPORT: logical = F

Lone keyword: T

Usage: TRANSPORT

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