| Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XAS /
SCF /
DIAGONALIZATION /
OT&OT {Logical} |
|
| controls the activation of the ot method | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ALGORITHM {Keyword} |
|
| Algorithm to be used for OT | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
STRICT |
|
List of valid keywords:
|
|
| This keyword cites the following references: [VandeVondele2003] [VandeVondele2005] [Weber2008] |
BROYDEN_ADAPTIVE_SIGMA {Logical} |
|
| Enable adaptive curvature estimation | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
BROYDEN_BETA {Real} |
|
| Underrelaxation for the broyden mixer | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
9.00000000E-001 |
BROYDEN_ENABLE_FLIP {Logical} |
|
| Ensure positive definite update | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
BROYDEN_ETA {Real} |
|
| Dampening of estimated energy curvature. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.00000000E-001 |
BROYDEN_FORGET_HISTORY {Logical} |
|
| Forget history on bad approximation | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
BROYDEN_GAMMA {Real} |
|
| Backtracking parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
BROYDEN_OMEGA {Real} |
|
| Growth limit of curvature. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.10000000E+000 |
BROYDEN_SIGMA {Real} |
|
| Curvature of energy functional. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.50000000E-001 |
BROYDEN_SIGMA_DECREASE {Real} |
|
| Reduction of curvature on bad approximation. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.00000000E-001 |
BROYDEN_SIGMA_MIN {Real} |
|
| Minimum adaptive curvature. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-002 |
CHOLESKY {Keyword} |
|
| If FULL_ALL the cholesky decomposition of the S matrix is used. Options on the algorithm to be used. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
REDUCE |
|
List of valid keywords:
|
ENERGIES {Logical} |
|
| Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active). | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ENERGY_GAP {Real} |
|
| Should be an estimate for the energy gap [a.u.] (HOMO-LUMO) and is used in preconditioning, especially effective with the FULL_ALL preconditioner, in which case it should be an underestimate of the gap (can be a small number, e.g. 0.002). FULL_SINGLE_INVERSE takes it as lower bound (values below 0.05 can cause stability issues). In general, higher values will tame the preconditioner in case of poor initial guesses. A negative value will leave the choice to CP2K depending on type of preconditioner. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
EPS_IRAC {Real} |
|
| Targeted accuracy during the refinement iteration. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-010 |
EPS_IRAC_FILTER_MATRIX {Real} |
|
| Sets the threshold for filtering the matrices. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
EPS_IRAC_QUICK_EXIT {Real} |
|
| Only one extra refinement iteration is done when the norm is below this value. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
EPS_IRAC_SWITCH {Real} |
|
| The algorithm switches to the polynomial refinement when the norm is below this value. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
EPS_TAYLOR {Real} |
|
| Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-016 |
|
| Alias names for this keyword: EPSTAYLOR |
GOLD_TARGET {Real} |
|
| Target relative uncertainty in the location of the minimum for LINESEARCH GOLD | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
IRAC_DEGREE {Integer} |
|
| The refinement polynomial degree (2, 3 or 4). | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
4 |
LINESEARCH {Keyword} |
|
| 1D line search algorithm to be used with the OT minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with LINESEARCH GOLD should always find an electronic minimum. Whereas the 2PNT minimizer is almost always OK, 3PNT might be needed for systems in which successive OT CG steps do not decrease the total energy. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
2PNT |
|
List of valid keywords:
|
|
| Alias names for this keyword: LINE_SEARCH |
MAX_IRAC {Integer} |
|
| Maximum allowed refinement iteration. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
50 |
MAX_TAYLOR {Integer} |
|
| Maximum order of the Taylor expansion before diagonalisation is preferred, for large parallel runs a slightly higher order could sometimes result in a small speedup. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
4 |
MINIMIZER {Keyword} |
|
| Minimizer to be used with the OT method | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
CG |
|
List of valid keywords:
|
NONDIAG_ENERGY {Logical} |
|
| Add a non-diagonal energy penalty (FD smearing) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
NONDIAG_ENERGY_STRENGTH {Real} |
|
| The prefactor for the non-diagonal energy penalty (FD smearing) | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
N_HISTORY_VEC {Integer} |
|
| Number of history vectors to be used with DIIS or BROYDEN | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
7 |
|
| Alias names for this keyword: NDIIS, N_DIIS, N_BROYDEN |
OCCUPATION_PRECONDITIONER {Logical} |
|
| Preconditioner with the occupation numbers (FD smearing) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ON_THE_FLY_LOC {Logical} |
|
| On the fly localization of the molecular orbitals. Can only be used with OT/IRAC. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
ORTHO_IRAC {Keyword} |
|
| The orthogonality method. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
CHOL |
|
List of valid keywords:
|
PRECONDITIONER {Keyword} |
|
| Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FULL_KINETIC |
|
List of valid keywords:
|
|
| This keyword cites the following references: [Schiffmann2015] [VandeVondele2003] [Weber2008] |
PRECOND_SOLVER {Keyword} |
|
| How the preconditioner is applied to the residual. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DEFAULT |
|
List of valid keywords:
|
ROTATION {Logical} |
|
| Introduce additional variables so that rotations of the occupied subspace are allowed as well, only needed for cases where the energy is not invariant under a rotation of the occupied subspace such as non-singlet restricted calculations or fractional occupations. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
SAFE_DIIS {Logical} |
|
| Reject DIIS steps if they point away from the minimum, do SD in that case. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.TRUE. |
|
| Alias names for this keyword: SAFER_DIIS |
STEPSIZE {Real} |
|
| Initial stepsize used for the line search, sometimes this parameter can be reduced to stabilize DIIS or to improve the CG behavior in the first few steps. The optimal value depends on the quality of the preconditioner. A negative values leaves the choice to CP2K depending on the preconditioner. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
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