Section BSE

• Parameters influencing the Bethe-Salpeter calculations on top of GW eigenvalues.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TDDFPT / XC / WF_CORRELATION / RI_RPA / RI_G0W0 / BSE

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • MAX_ITER
  • NUM_Z_VECTORS
  • THRESHOLD_MIN_TRANS

• Keyword descriptions

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

  NUM_Z_VECTORS
  	NUM_Z_VECTORS {Integer}
  	Number Z vectors used in the subspace iterations. This is a convergence parameter: Increasing NUM_Z_VECTORS should keep the result constant in case of convergence,.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  THRESHOLD_MIN_TRANS
  	THRESHOLD_MIN_TRANS {Real}
  	Threshold for stopping the iteration for computing the transistion energies. If the lowest excitation changes by less than THRESHOLD_MIN_TRANS (in eV), the ierationstops.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003
  	Alias names for this keyword: EPS