Section CONVERGENCE_CONTROL

• Setup parameters to control the convergence criteria for BAND

• Section path: CP2K_INPUT / MOTION / BAND / CONVERGENCE_CONTROL

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • MAX_DR
  • MAX_FORCE
  • RMS_DR
  • RMS_FORCE

• Keyword descriptions

  MAX_DR
  	MAX_DR {REAL}
  	Tolerance on the maximum value of the displacement on the BAND.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-04

  MAX_FORCE
  	MAX_FORCE {REAL}
  	Tolerance on the maximum value of Forces on the BAND.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.50000000E-04

  RMS_DR
  	RMS_DR {REAL}
  	Tolerance on RMS displacements on the BAND.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-04

  RMS_FORCE
  	RMS_FORCE {REAL}
  	Tolerance on RMS Forces on the BAND.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E-04