Back to the main page of this manual  Input reference of CP2K version 2.2.426 
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 0  
Selects BCSR pathway.  
This optional keyword cannot be repeated and it expects precisely one integer.  
Default value: 0 
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 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:

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: 1.00000000E04  
Alias names for this keyword: EPS_FIT 
EPSISO REAL  
GAPW : precision to determine an isolated projector  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E12  
Alias names for this keyword: EPS_ISO 
EPSRHO0 REAL  
GAPW : precision to determine the range of V(rho0rho0soft)  
This optional keyword cannot be repeated and it expects precisely one real.  
Default value: 1.00000000E06  
Alias names for this keyword: EPSVRHO0, EPS_VRHO0 
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: 1.00000000E08  
Alias names for this keyword: EPS_SVD 
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 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 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 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: 1.00000000E10 
EPS_FILTER_MATRIX 1.0E6  
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 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 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 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: 1.00000000E02 
EPS_PPNL REAL  
Sets precision of the nonlocal part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value  
This optional keyword cannot be repeated and it expects precisely one real. 
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 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 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 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:


Alias names for this keyword: INTERPOLATION, WF_INTERPOLATION  
This keyword cites the following references: [Kolafa2004] [VandeVondele2005] 
EXTRAPOLATION_ORDER {INTEGER}  
Order for the PS or ASPC extrapolation (typically 24). 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  
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 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 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 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  
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 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 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 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:


This keyword cites the following references: [Chang2008] [DEWAR1977] [DEWAR1985] [Krack2000] [Lippert1997] [Lippert1999] [Repasky2002] [Rocha2006] [STEWART1989] [Stewart2007] [THIEL1992] [VandeVondele2005] [VandeVondele2006] 
PW_GRID NSFULLSPACE  
What kind of PW_GRID should be employed  
This optional keyword cannot be repeated and it expects precisely one keyword.  
Default value: NSFULLSPACE  
List of valid keywords:

PW_GRID_BLOCKED FREE  
Can be used to set the distribution in gspace 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:

PW_GRID_LAYOUT 4 16  
Force a particular realspace 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 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:

SCP  
Introduce additional selfconsistent 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. 
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