Section OPTIMIZATION

• Section of information on optimization thresholds and algorithms.

• Section path: CP2K_INPUT / ATOM / OPTIMIZATION

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DAMPING
  • EPS_DIIS
  • EPS_SCF
  • MAX_ITER
  • N_DIIS

• Keyword descriptions

  DAMPING
  	DAMPING {Real}
  	Damping parameter for extrapolation method
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E-001

  EPS_DIIS
  	EPS_DIIS {Real}
  	Starting DIIS method at convergence to EPS_DIIS
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+004

  EPS_SCF
  	EPS_SCF {Real}
  	Convergence criterion for SCF
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of iterations for optimization
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 200

  N_DIIS
  	N_DIIS {Integer}
  	Maximum number of DIIS vectors
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5