Back to the main page of this manual | Input reference of CP2K version 2.5.1 (Revision svn:13632) |
&OT {Logical} | |
controls the activation of the ot method | |
This optional 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 optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: STRICT | |
List of valid keywords:
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This keyword cites the following references: [VandeVondele2003] [VandeVondele2005] [Weber2008] |
BROYDEN_ADAPTIVE_SIGMA {Logical} | |
Enable adaptive curvature estimation | |
This optional 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 optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 9.00000000E-01 |
BROYDEN_ENABLE_FLIP {Logical} | |
Ensure positive definite update | |
This optional 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 optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 7.00000000E-01 |
BROYDEN_FORGET_HISTORY {Logical} | |
Forget history on bad approximation | |
This optional 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 optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.00000000E-01 |
BROYDEN_OMEGA {Real} | |
Growth limit of curvature. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.10000000E+00 |
BROYDEN_SIGMA {Real} | |
Curvature of energy functional. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.50000000E-01 |
BROYDEN_SIGMA_DECREASE {Real} | |
Reduction of curvature on bad approximation. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 7.00000000E-01 |
BROYDEN_SIGMA_MIN {Real} | |
Minimum adaptive curvature. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.00000000E-02 |
ENERGIES {Logical} | |
Optimize orbital energies for use in Fermi-Dirac smearing (requires ROTATION and FD smearing to be active). | |
This optional 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 (0.001 doing normally fine). For the other preconditioners, making this value larger (0.2) will tame the preconditioner in case of poor initial guesses. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.00000000E-01 |
EPS_IRAC {Real} | |
Targeted accuracy during the refinement iteration. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-10 |
EPS_IRAC_FILTER_MATRIX {Real} | |
Sets the threshold for filtering the matrices. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 0.00000000E+00 |
EPS_IRAC_QUICK_EXIT {Real} | |
Only one extra refinement iteration is done when the norm is below this value. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-05 |
EPS_IRAC_SWITCH {Real} | |
The algorithm switches to the polynomial refinement when the norm is below this value. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-02 |
EPS_TAYLOR {Real} | |
Target accuracy of the taylor expansion for the matrix functions, should normally be kept as is. | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-16 | |
Alias names for this keyword: EPSTAYLOR |
GOLD_TARGET {Real} | |
Target relative uncertainty in the location of the minimum for LINESEARCH GOLD | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-02 |
IRAC_DEGREE {Integer} | |
The refinement polynomial degree (2, 3 or 4). | |
This optional 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 optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: 2PNT | |
List of valid keywords:
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Alias names for this keyword: LINE_SEARCH |
MAX_IRAC {Integer} | |
Maximum allowed refinement iteration. | |
This optional 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 prefered, for large parallel runs a slightly higher order could sometimes result in a small speedup. | |
This optional keyword cannot be repeated and it expects precisely one integer. | |
Default value: 4 |
MINIMIZER {Keyword} | |
Minimizer to be used with the OT method | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: CG | |
List of valid keywords:
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MIXED_PRECISION {Logical} | |
Uses a mixed precision algorithm.With a well behaved basis set (i.e. condition number less than 1/eps_sp)it provides double precision accuracy results and up to a 2 fold speedup for building and applying the preconditioner. | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
Default value: .FALSE. |
NONDIAG_ENERGY {Logical} | |
Add a non-diagonal energy penalty (FD smearing) | |
This optional 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 optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E+00 |
N_HISTORY_VEC {Integer} | |
Number of history vectors to be used with DIIS or BROYDEN | |
This optional 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 optional 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 optional keyword cannot be repeated and it expects precisely one logical. | |
Default value: .FALSE. |
ORTHO_IRAC {Keyword} | |
The orthogonality method. | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: CHOL | |
List of valid keywords:
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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 optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: FULL_KINETIC | |
List of valid keywords:
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This keyword cites the following reference: [VandeVondele2003] |
PRECOND_SOLVER {Keyword} | |
How the preconditioner is applied to the residual. | |
This optional keyword cannot be repeated and it expects precisely one keyword. | |
Default value: DEFAULT | |
List of valid keywords:
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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 optional 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 optional keyword cannot be repeated and it expects precisely one logical. | |
Default value: .TRUE. | |
Alias names for this keyword: SAFER_DIIS |
SCP_NDDO {Logical} | |
Introduce additional self-consistent polarization through response basis set = orbital basis set for NDDO.) | |
This optional keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
STEPSIZE {Real} | |
Initial stepsize used for the line search, sometimes this parameter can be reduced to stablize DIIS or to improve the CG behavior in the first few steps | |
This optional keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.50000000E-01 |
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