Section QS

• parameters needed to set up the Quickstep framework

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS

• This section cannot be repeated and can be optional.

• Subsections

  • BECKE_RESTRAINT
  • DDAPC_RESTRAINT
  • DFTB
  • DISTRIBUTION
  • HARRIS
  • MULLIKEN_RESTRAINT
  • S2_RESTRAINT
  • SCPTB
  • SE

• Keywords

  • ALPHA0_HARD
  • BCSR_CODE
  • CHECK_BCSR_CODE
  • CORE_PPL
  • EPSFIT
  • EPSISO
  • EPSRHO0
  • EPSSVD
  • EPS_3C_REDUCE
  • EPS_CORE_CHARGE
  • EPS_CPC
  • EPS_DEFAULT
  • EPS_FILTER_MATRIX
  • EPS_GVG_RSPACE
  • EPS_PGF_ORB
  • EPS_PPL
  • EPS_PPNL
  • EPS_RHO
  • EPS_RHO_GSPACE
  • EPS_RHO_RSPACE
  • EXTRAPOLATION
  • EXTRAPOLATION_ORDER
  • FORCE_PAW
  • LADDN0
  • LMAXN0
  • LMAXN1
  • LS_SCF
  • MAP_CONSISTENT
  • MAX_RAD_LOCAL
  • METHOD
  • PW_GRID
  • PW_GRID_BLOCKED
  • PW_GRID_LAYOUT
  • QUADRATURE
  • SCP

• Keyword descriptions

  ALPHA0_HARD
  	ALPHA0_HARD REAL
  	GAPW : Exponent for hard compensation charge
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Alias names for this keyword: ALPHA0_H, ALPHA0

  BCSR_CODE
  	BCSR_CODE 0
  	Selects BCSR pathway.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  CHECK_BCSR_CODE
  	CHECK_BCSR_CODE TRUE
  	Check the BCSR code on actual data, once per QS run.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CORE_PPL
  	CORE_PPL ANALYTIC
  	Specifies the method used to calculate the local pseudopotential contribution.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ANALYTIC
  	List of valid keywords: ANALYTIC Analytic integration of integrals GRID Numerical integration on real space grid. Lumped together with core charge

  EPSFIT
  	EPSFIT REAL
  	GAPW : precision to give the extention of a hard gaussian
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-04
  	Alias names for this keyword: EPS_FIT

  EPSISO
  	EPSISO REAL
  	GAPW : precision to determine an isolated projector
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-12
  	Alias names for this keyword: EPS_ISO

  EPSRHO0
  	EPSRHO0 REAL
  	GAPW : precision to determine the range of V(rho0-rho0soft)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06
  	Alias names for this keyword: EPSVRHO0, EPS_VRHO0

  EPSSVD
  	EPS_SVD REAL
  	GAPW : tolerance used in the singular value decomposition of the projector matrix
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-08
  	Alias names for this keyword: EPS_SVD

  EPS_3C_REDUCE
  	EPS_3C_REDUCE REAL
  	GAPW: Factor to reduce the precision in the construction of the 3 center lists for the calculation of the OCE coefficients.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  EPS_CORE_CHARGE
  	EPS_CORE_CHARGE REAL
  	Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value
  	This optional keyword cannot be repeated and it expects precisely one real.

  EPS_CPC
  	EPS_CPC REAL
  	Sets precision of the GAPW projection. Overrides EPS_DEFAULT value
  	This optional keyword cannot be repeated and it expects precisely one real.

  EPS_DEFAULT
  	EPS_DEFAULT REAL
  	Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10

  EPS_FILTER_MATRIX
  	EPS_FILTER_MATRIX 1.0E-6
  	Sets the threshold for filtering matrix elements.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  EPS_GVG_RSPACE
  	EPS_GVG_RSPACE REAL
  	Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Alias names for this keyword: EPS_GVG

  EPS_PGF_ORB
  	EPS_PGF_ORB REAL
  	Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value
  	This optional keyword cannot be repeated and it expects precisely one real.

  EPS_PPL
  	EPS_PPL REAL
  	Adjusts the precision for the local part of the pseudo potential.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02

  EPS_PPNL
  	EPS_PPNL REAL
  	Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value
  	This optional keyword cannot be repeated and it expects precisely one real.

  EPS_RHO
  	EPS_RHO REAL
  	Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value
  	This optional keyword cannot be repeated and it expects precisely one real.

  EPS_RHO_GSPACE
  	EPS_RHO_GSPACE REAL
  	Sets precision of the density mapping in gspace.Overrides EPS_DEFAULT value..Overrides EPS_RHO value
  	This optional keyword cannot be repeated and it expects precisely one real.

  EPS_RHO_RSPACE
  	EPS_RHO_RSPACE REAL
  	Sets precision of the density mapping in rspace.Overrides EPS_DEFAULT value..Overrides EPS_RHO value
  	This optional keyword cannot be repeated and it expects precisely one real.

  EXTRAPOLATION
  	EXTRAPOLATION PS
  	Extrapolation strategy for the wavefunction during e.g. MD.PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ASPC
  	List of valid keywords: ASPC Always stable predictor corrector, similar to PS, but going for MD stability instead of intial guess accuracy. FROZEN Frozen ... LINEAR_P Linear extrapolation of the density matrix LINEAR_PS Linear extrapolation of the density matrix times the overlap matrix LINEAR_WF Linear extrapolation of the wavefunction PS Higher order extrapolation of the density matrix times the overlap matrix 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 USE_PREV_WF Use the previous wavefunction
  	Alias names for this keyword: INTERPOLATION, WF_INTERPOLATION
  	This keyword cites the following references: [Kolafa2004] [VandeVondele2005]

  EXTRAPOLATION_ORDER
  	EXTRAPOLATION_ORDER {INTEGER}
  	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.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  FORCE_PAW
  	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
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LADDN0
  	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.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 99

  LMAXN0
  	LMAXN0 INTEGER
  	GAPW : max L number for the expansion compensation densities in spherical gaussians
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2
  	Alias names for this keyword: LMAXRHO0

  LMAXN1
  	LMAXN1 INTEGER
  	GAPW : max L number for espansion of the atomic densities in spherical gaussians
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1
  	Alias names for this keyword: LMAXRHO1

  LS_SCF
  	LS_SCF
  	Perform a linear scaling SCF
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MAP_CONSISTENT
  	MAP_CONSISTENT FALSE
  	Compute the exact derivative (Hks) of the energy with respect to the density matrix. This is slightly more expensive than using an approximate computation, but consistent mapping can improve the stability of the SCF procedure, especially for a tight EPS_SCF and a less tight EPS_DEFAULT.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  MAX_RAD_LOCAL
  	MAX_RAD_LOCAL REAL
  	GAPW : maximum radius of gaussian functions included in the generation of projectors
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.50000000E+01

  METHOD
  	METHOD GAPW
  	Specifies the electronic structure method that should be employed
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GPW
  	List of valid keywords: AM1 AM1 semiempirical DFTB DFTB Density Functional based Tight-Binding GAPW Gaussian and augmented plane waves method GAPW_XC Gaussian and augmented plane waves method only for XC GPW Gaussian and plane waves method MNDO MNDO semiempirical MNDOD MNDO-d semiempirical OFGPW OFGPW Orbital-free GPW method PDG PDG semiempirical PM3 PM3 semiempirical PM6 PM6 semiempirical PNNL PNNL semiempirical RM1 RM1 semiempirical SCPTB SCPTB Self-Consistent-Polarization Tight-Binding
  	This keyword cites the following references: [Chang2008] [DEWAR1977] [DEWAR1985] [Krack2000] [Lippert1997] [Lippert1999] [Repasky2002] [Rocha2006] [STEWART1989] [Stewart2007] [THIEL1992] [VandeVondele2005] [VandeVondele2006]

  PW_GRID
  	PW_GRID NS-FULLSPACE
  	What kind of PW_GRID should be employed
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NS-FULLSPACE
  	List of valid keywords: NS-FULLSPACE tested NS-HALFSPACE - not tested SPHERICAL - not tested

  PW_GRID_BLOCKED
  	PW_GRID_BLOCKED FREE
  	Can be used to set the distribution in g-space for the pw grids and their FFT.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FREE
  	List of valid keywords: FALSE not blocked FREE CP2K will select an appropriate value TRUE blocked

  PW_GRID_LAYOUT
  	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.
  	This optional keyword cannot be repeated and it expects precisely 2 integers.
  	Default values: -1 -1

  QUADRATURE
  	QUADRATURE GC_SIMPLE
  	GAPW: algorithm to construct the atomic radial grids
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GC_LOG
  	List of valid keywords: GC_LOG LogTrans-Gauss-Chebyshev GC_SIMPLE Gauss-Chebyshev GC_TRANSFORMED Trans_Gauss-Chebyshev

  SCP
  	SCP
  	Introduce additional self-consistent polarization through additional response basis functions (read in through AUX_BASIS.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.