The CP2K project : input section OPTIMIZATION

Section OPTIMIZATION

Index of all sections. This section is located at __ROOT__%ATOM%OPTIMIZATION.

Section of information on optimization thresholds and algorithms. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

MAX_ITER
MAX_ITER 50
Maximum number of iterations for optimization
This optional keyword expects an integer. Default value: 200
EPS_SCF
EPS_SCF 1.e-10
Convergence criterion for SCF
This optional keyword expects a real. Default value: 9.9999999999999995E-07
DAMPING
DAMPING 0.4
Damping parameter for extrapolation method
This optional keyword expects a real. Default value: 4.0000000000000002E-01
EPS_DIIS
EPS_DIIS 0.01
Starting DIIS method at convergence to EPS_DIIS
This optional keyword expects a real. Default value: 1.0000000000000000E+04
N_DIIS
N_DIIS 6
Maximum number of DIIS vectors
This optional keyword expects an integer. Default value: 5


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