Section INITIAL_VIBRATION

• Controls the set of parameters for MD initialisation based on vibration analysis data. The starting atomic coordinates should be based on the relaxed positions obtained from a previous geometry/cell optimisation calculation, and the vibrational frequencies and displacements data should be obtained from a vibrational analysis calculation done based on the relaxed coordinates. The MD initialisation process expects the user has performed both geometry optimisation and vibrational analysis before hand, and won't perform those calculations automatically

• Section path: CP2K_INPUT / MOTION / MD / INITIAL_VIBRATION

• This section cannot be repeated.

• This section cites the following reference: [West2006]

• Subsections

  • none

• Keywords

  • PHASE
  • VIB_EIGS_FILE_NAME

• Keyword descriptions

  PHASE
  	PHASE {Real}
  	Controls the initial ratio of potential and kinetic contribution to the total energy. The contribution is determined byCOS**2(2*pi*PHASE) for potential energy, and SIN**2(2*pi*PHASE) for kinetic energy. If PHASE is negative, then for each vibration mode the phase is determined randomly. Otherwise, PHASE must be between 0.0 and 1.0 and will be the same for all vibration modes. If value > 1.0 it will just be treated as 1.0. For example, setting PHASE = 0.25 would set all modes to begin with entirely kinetic energy --- in other words, the initial atomic positions will remain at their optimised location
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  VIB_EIGS_FILE_NAME
  	VIB_EIGS_FILE_NAME {String}
  	The file name of vibrational frequency (eigenvalue)and displacement (eigenvector) data calculated from the a vibrational analysis calculation done previously. This file must be the same unformatted binary file as referred to by VIBRATIONAL_ANALYSIS%PRINT%CARTESIAN_EIGS keyword. If this keyword is not explicitly defined by the user, then the default file name of: -.eig will be used
  	This keyword cannot be repeated and it expects precisely one string.