The CP2K project : input section QS

Section QS

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS.

parameters needed to set up the Quickstep framework. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

EPS_DEFAULT
EPS_DEFAULT real
Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT
This optional keyword expects a real. Default value: 1.0000000000000000E-10
EPS_CORE_CHARGE
EPS_CORE_CHARGE real
Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value
This optional keyword expects a real
EPS_GVG_RSPACE
EPS_GVG_RSPACE real
Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value
This optional keyword expects a real
variants: EPS_GVG
EPS_PGF_ORB
EPS_PGF_ORB real
Sets precision of the overlap matrix elements. Overrides SQRT(EPS_DEFAULT) value
This optional keyword expects a real
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 expects a real. Default value: 1.0000000000000000E+00
EPS_PPL
EPS_PPL real
Adjusts the precision for the local part of the pseudo potential.
This optional keyword expects a real. Default value: 1.0000000000000000E-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 expects a real
EPS_CPC
EPS_CPC real
Sets precision of the GAPW projection. Overrides EPS_DEFAULT value
This optional keyword expects a real
EPS_RHO
EPS_RHO real
Sets precision of the density mapping on the grids.Overrides EPS_DEFAULT value
This optional keyword expects a 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 expects a 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 expects a real
EPS_KG_GPW
EPS_KG_GPW real
Sets precision of KG_GPW single molecule density integration. Overrides SQRT(EPS_DEFAULT)*1000.0 value
This optional keyword expects a real
EPSFIT
EPSFIT real
GAPW : precision to give the extention of a hard gaussian
This optional keyword expects a real. Default value: 1.0000000000000000E-04
variants: EPS_FIT
EPSISO
EPSISO real
GAPW : precision to determine an isolated projector
This optional keyword expects a real. Default value: 9.9999999999999998E-13
variants: EPS_ISO
EPSSVD
EPS_SVD real
GAPW : tolerance used in the singular value decomposition of the projector matrix
This optional keyword expects a real. Default value: 1.0000000000000000E-08
variants: EPS_SVD
EPSRHO0
EPSRHO0 real
GAPW : precision to determine the range of V(rho0-rho0soft)
This optional keyword expects a real. Default value: 9.9999999999999995E-07
variants: EPSVRHO0, EPS_VRHO0
ALPHA0_HARD
ALPHA0_HARD real
GAPW : Exponent for hard compensation charge
This optional keyword expects a real. Default value: 0.0000000000000000E+00
variants: ALPHA0_H
ALPHA0_SOFT
ALPHA0_SOFT real
GAPW : Exponent for soft compensation charge
This optional keyword expects a real. Default value: 0.0000000000000000E+00
variants: ALPHA0_S
FULL_GAPW
FULL_GAPW
Perform a full GAPW calculations, with all the terms if alpha0_h/=alpha0_s (much more expensive). Otherwise the compensation densities are set equal and the 2/3 center terms cancel out
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
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 expects a logical
This keyword behaves as a switch T . Default value: F
MAX_RAD_LOCAL
MAX_RAD_LOCAL real
GAPW : maximum radius of gaussian functions included in the generation of projectors
This optional keyword expects a real. Default value: 2.5000000000000000E+01
SCP
SCP
Introduce additional self-consistent polarization through additional response basis functions (read in through AUX_BASIS.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
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 expects a logical
This keyword behaves as a switch T . Default value: T
CHECK_BCSR_CODE
CHECK_BCSR_CODE TRUE
Check the BCSR code on actual data, once per QS run.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
LMAXN1
LMAXN1 integer
GAPW : max L number for espansion of the atomic densities in spherical gaussians
This optional keyword expects an integer. Default value: -1
variants: LMAXRHO1
LMAXN0
LMAXN0 integer
GAPW : max L number for the expansion compensation densities in spherical gaussians
This optional keyword expects an integer. Default value: 2
variants: LMAXRHO0
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 expects an integer. Default value: 99
QUADRATURE
QUADRATURE GC_SIMPLE
GAPW: algorithm to construct the atomic radial grids
This optional keyword expects a keyword. Default value: GC_LOG
valid keywords:
  • GC_SIMPLE: Gauss-Chebyshev
  • GC_TRANSFORMED: Trans_Gauss-Chebyshev
  • GC_LOG: LogTrans-Gauss-Chebyshev
PW_GRID
PW_GRID NS-FULLSPACE
What kind of PW_GRID should be employed
This optional keyword expects a keyword. Default value: NS-FULLSPACE
valid keywords:
  • SPHERICAL: - not tested
  • NS-FULLSPACE: tested
  • NS-HALFSPACE: - not tested
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 expects precisely 2 integers. Default value: -1 -1
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 expects a keyword. Default value: FREE
valid keywords:
  • FREE: CP2K will select an appropriate value
  • TRUE: blocked
  • FALSE: not blocked
EXTRAPOLATION
EXTRAPOLATION PS
Extrapolation strategy for the wavefunction during e.g. MD.PS and ASPC are recommended, see also EXTRAPOLATION_ORDER.
This optional keyword expects a keyword. Default value: ASPC
valid keywords:
  • 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
  • LINEAR_P: Linear extrapolation of the density matrix
  • LINEAR_PS: Linear extrapolation of the density matrix times the overlap matrix
  • USE_PREV_WF: Use the previous wavefunction
  • PS: Higher order extrapolation of the density matrix times the overlap matrix
  • FROZEN: Frozen ...
  • ASPC: Always stable predictor corrector, similar to PS, but going for MD stability instead of intial guess accuracy.
variants: INTERPOLATION, WF_INTERPOLATION
This keyword cites 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 expects an integer. Default value: 3
METHOD
METHOD GAPW
Specifies the electronic structure method that should be employed
This optional keyword expects a keyword. Default value: GPW
valid keywords:
  • GAPW: Gaussian and augmented plane waves method
  • GAPW_XC: Gaussian and augmented plane waves method only for XC
  • GPW: Gaussian and plane waves method
  • KG_POL: Polarisable Kim-Gordon method
  • KG_NOPOL: Non-polarisable Kim-Gordon method
  • KG_GPW: DFT Embedding method
  • MNDO: MNDO semiempirical
  • MNDOD: MNDO-d semiempirical
  • AM1: AM1 semiempirical
  • PM3: PM3 semiempirical
  • PM6: PM6 semiempirical
  • PDG: PDG semiempirical
  • RM1: RM1 semiempirical
  • PNNL: PNNL semiempirical
  • DFTB: DFTB: Density Functional based Tight-Binding

This keyword cites following references: [Lippert1997] [Lippert1999] [Krack2000] [VandeVondele2005] [Iannuzzi2006] [VandeVondele2006] [DEWAR1977] [DEWAR1985] [Rocha2006] [STEWART1989] [THIEL1992] [Repasky2002] [Stewart2007] [Chang2008]
CORE_PPL
CORE_PPL ANALYTIC
Specifies the method used to calculate the local pseudopotential contribution.
This optional keyword expects a keyword. Default value: ANALYTIC
valid keywords:
  • ANALYTIC: Analytic integration of integrals
  • GRID: Numerical integration on real space grid. Lumped together with core charge


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