Section OPTIMIZATION

• Section of information on optimization thresholds and algorithms.

• Section path: CP2K_INPUT / ATOM / OPTIMIZATION

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • DAMPING
  • EPS_DIIS
  • EPS_SCF
  • MAX_ITER
  • N_DIIS

• Keyword descriptions

  DAMPING
  	DAMPING 0.4
  	Damping parameter for extrapolation method
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E-01

  EPS_DIIS
  	EPS_DIIS 0.01
  	Starting DIIS method at convergence to EPS_DIIS
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+04

  EPS_SCF
  	EPS_SCF 1.E-10
  	Convergence criterion for SCF
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  MAX_ITER
  	MAX_ITER 50
  	Maximum number of iterations for optimization
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 200

  N_DIIS
  	N_DIIS 6
  	Maximum number of DIIS vectors
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5