Section VIBRATIONAL_ANALYSIS

• Section to setup parameters to perform a Normal Modes, vibrational, or phonon analysis. Vibrations are computed using finite differences, which implies a very tight (e.g. 1E-8) threshold is needed for EPS_SCF to get accurate low frequencies. The analysis assumes a stationary state (minimum or TS), i.e. tight geometry optimization (MAX_FORCE) is needed as well.

• Section path: CP2K_INPUT / VIBRATIONAL_ANALYSIS

• This section cannot be repeated.

• Subsections

  • MODE_SELECTIVE
  • PRINT

• Keywords

  • DX
  • FULLY_PERIODIC
  • INTENSITIES
  • NAMD_PRINT
  • NPROC_REP
  • PROC_DIST_TYPE
  • TC_PRESSURE
  • TC_TEMPERATURE
  • THERMOCHEMISTRY

• Keyword descriptions

  DX
  	DX {Real}
  	Specify the increment to be used to construct the HESSIAN with finite difference method
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002
  	Default unit: [bohr]

  FULLY_PERIODIC
  	FULLY_PERIODIC {Logical}
  	Avoids to clean rotations from the Hessian matrix.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  INTENSITIES
  	INTENSITIES {Logical}
  	Calculation of the IR-Intensities. Calculation of dipoles has to be specified explicitly
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NAMD_PRINT
  	NAMD_PRINT {Logical}
  	Adjust cartesian eigenvalues / vectors to NewtonX format.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NPROC_REP
  	NPROC_REP {Integer}
  	Specify the number of processors to be used per replica environment (for parallel runs). In case of mode selective calculations more than one replica will start a block Davidson algorithm to track more than only one frequency
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  PROC_DIST_TYPE
  	PROC_DIST_TYPE {Keyword}
  	Specify the topology of the mapping of processors into replicas.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BLOCKED
  	List of valid keywords: BLOCKED Blocked distribution INTERLEAVED Interleaved distribution

  TC_PRESSURE
  	TC_PRESSURE {Real}
  	Pressure for the calculation of the thermochemical data
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.01325000E+005
  	Default unit: [Pa]

  TC_TEMPERATURE
  	TC_TEMPERATURE {Real}
  	Temperature for the calculation of the thermochemical data
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.73150000E+002
  	Default unit: [K]

  THERMOCHEMISTRY
  	THERMOCHEMISTRY {Logical}
  	Calculation of the thermochemical data. Valid for molecules in the gas phase.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.