| Back to the main page of this manual | Input reference of CP2K version 2.1.820 |
| 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: 1.00000000E-04 | |
| 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: 1.00000000E-12 | |
| Alias names for this keyword: EPS_ISO |
| 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 |
| 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 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: 1.00000000E-10 |
| 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 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_KG_GPW REAL | |
| Sets precision of KG_GPW single molecule density integration. Overrides SQRT(EPS_DEFAULT)*1000.0 value | |
| This optional keyword cannot be repeated and it expects precisely one real. |
| 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: 1.00000000E-02 |
| 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 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 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 | |
| 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 |
| 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] [Iannuzzi2006] [Krack2000] [Lippert1997] [Lippert1999] [Repasky2002] [Rocha2006] [STEWART1989] [Stewart2007] [THIEL1992] [VandeVondele2005] [VandeVondele2006] |
| 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:
|
| 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:
|
| 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 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 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. |
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