| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
QSALMO_SCF {Logical} |
|
| Perform ALMO SCF | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ALPHA0_HARD {Real} |
|
| GAPW: Exponent for hard compensation charge | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
| Alias names for this keyword: ALPHA0_H, ALPHA0 |
CLUSTER_EMBED_SUBSYS {Logical} |
|
| A cluster treated with DFT in DFT embedding. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CORE_PPL {Keyword} |
|
| Specifies the method used to calculate the local pseudopotential contribution. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ANALYTIC |
|
List of valid keywords:
|
DFET_EMBEDDED {Logical} |
|
| Calculation with DFT-embedding potential. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
DMFET_EMBEDDED {Logical} |
|
| Calculation with DM embedding potential. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
EMBED_CUBE_FILE_NAME {String} |
|
| Root of the file name where to read the embedding potential (guess) as a cube. | |
| This keyword cannot be repeated and it expects precisely one string. |
EMBED_RESTART_FILE_NAME {String} |
|
| Root of the file name where to read the embedding potential guess. | |
| This keyword cannot be repeated and it expects precisely one string. |
EMBED_SPIN_CUBE_FILE_NAME {String} |
|
| Root of the file name where to read the spin part of the embedding potential (guess) as a cube. | |
| This keyword cannot be repeated and it expects precisely one string. |
EPSFIT {Real} |
|
| GAPW: precision to give the extension of a hard gaussian | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
|
| Alias names for this keyword: EPS_FIT |
EPSISO {Real} |
|
| GAPW: precision to determine an isolated projector | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-012 |
|
| Alias names for this keyword: EPS_ISO |
EPSRHO0 {Real} |
|
| GAPW : precision to determine the range of V(rho0-rho0soft) | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
|
| Alias names for this keyword: EPSVRHO0, EPS_VRHO0 |
EPSSVD {Real} |
|
| GAPW: tolerance used in the singular value decomposition of the projector matrix | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-008 |
|
| Alias names for this keyword: EPS_SVD |
EPS_CORE_CHARGE {Real} |
|
| Precision for mapping the core charges.Overrides EPS_DEFAULT/100.0 value | |
| This keyword cannot be repeated and it expects precisely one real. |
EPS_CPC {Real} |
|
| Sets precision of the GAPW projection. Overrides EPS_DEFAULT value | |
| This 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 keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-010 |
EPS_FILTER_MATRIX {Real} |
|
| Sets the threshold for filtering matrix elements. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
EPS_GVG_RSPACE {Real} |
|
| Sets precision of the realspace KS matrix element integration. Overrides SQRT(EPS_DEFAULT) value | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Alias names for this keyword: EPS_GVG |
EPS_KG_ORB {Real} |
|
| Sets precision used in coloring the subsets for the Kim-Gordon method. Overrides SQRT(EPS_DEFAULT) value | |
| This 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 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 keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
EPS_PPNL {Real} |
|
| Sets precision of the non-local part of the pseudo potential. Overrides sqrt(EPS_DEFAULT) value | |
| This 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 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 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 keyword cannot be repeated and it expects precisely one real. |
EXTRAPOLATION {Keyword} |
|
| 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. | |
| This 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] [Kuhne2007] [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 keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
FORCE_PAW {Logical} |
|
| 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 keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
GAPW_1C_BASIS {Keyword} |
|
| Specifies how to construct the GAPW one center basis set.Default is to use the primitives from the orbital basis. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ORB |
|
List of valid keywords:
|
HIGH_LEVEL_EMBED_SUBSYS {Logical} |
|
| A cluster treated with a high-level method in DFT embedding. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
KG_METHOD {Logical} |
|
| Use a Kim-Gordon-like scheme. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
|
| This keyword cites the following references: [Andermatt2016] [Brelaz1979] [Iannuzzi2006] |
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 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 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 expansion of the atomic densities in spherical gaussians | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
|
| Alias names for this keyword: LMAXRHO1 |
LS_SCF {Logical} |
|
| Perform a linear scaling SCF | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
MAX_RAD_LOCAL {Real} |
|
| GAPW : maximum radius of gaussian functions included in the generation of projectors | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.50000000E+001 |
METHOD {Keyword} |
|
| Specifies the electronic structure method that should be employed | |
| This 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] [VanVoorhis2015] [VandeVondele2005] [VandeVondele2006] |
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. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
PW_GRID {Keyword} |
|
| What kind of PW_GRID should be employed | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NS-FULLSPACE |
|
List of valid keywords:
|
PW_GRID_BLOCKED {Keyword} |
|
| Can be used to set the distribution in g-space for the pw grids and their FFT. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FREE |
|
List of valid keywords:
|
PW_GRID_LAYOUT {Integer} {Integer} |
|
| 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 keyword cannot be repeated and it expects precisely 2 integers. | |
Default values:
-1 -1 |
QUADRATURE {Keyword} |
|
| GAPW: algorithm to construct the atomic radial grids | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
GC_LOG |
|
List of valid keywords:
|
REF_EMBED_SUBSYS {Logical} |
|
| A total, reference, system in DFT embedding. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
STO_NG {Integer} |
|
| Order of Gaussian type expansion of Slater orbital basis sets. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
6 |
TRANSPORT {Logical} |
|
| Perform transport calculations (coupling CP2K and OMEN) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |