Section OPT_DMFET

• This section specifies optional parameters for DMFET matrix potential optimization.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / OPT_DMFET

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • BETA_DM_CONV_INT
  • BETA_DM_CONV_MAX
  • DMFET_RESTART_FILE_NAME
  • DM_CONV_INT
  • DM_CONV_MAX
  • N_ITER
  • READ_DMFET_POT
  • TRUST_RAD

• Keyword descriptions

  BETA_DM_CONV_INT
  	BETA_DM_CONV_INT {Real}
  	Convergence criterion for the total beta-spin density matrix difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001

  BETA_DM_CONV_MAX
  	BETA_DM_CONV_MAX {Real}
  	Convergence criterion for the maximum element of the beta-spin density matrix difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  DMFET_RESTART_FILE_NAME
  	DMFET_RESTART_FILE_NAME {String}
  	Root of the file name where to read the matrix potential guess.
  	This keyword cannot be repeated and it expects precisely one string.

  DM_CONV_INT
  	DM_CONV_INT {Real}
  	Convergence criterion for the total density matrix difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001

  DM_CONV_MAX
  	DM_CONV_MAX {Real}
  	Convergence criterion for the maximum element of density matrix difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  N_ITER
  	N_ITER {Integer}
  	Maximum number of iterations in the optimization procedure.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  READ_DMFET_POT
  	READ_DMFET_POT {Logical}
  	Read the matrix embedding potential (restart) from the cube file.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  TRUST_RAD
  	TRUST_RAD {Real}
  	Step length in the optimization procedure.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-001