The CP2K project : input section MODE_SELECTIVE

Section MODE_SELECTIVE

Index of all sections. This section is located at __ROOT__%VIBRATIONAL_ANALYSIS%MODE_SELECTIVE.

All parameters needed for to run a mode selective vibrational analysis. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

FREQUENCY
FREQUENCY
value close to the expected value of the frequency for to look for. If the block Davidson algorithm is applied, the nrep closest frequencies are tracked.
This optional keyword expects a real. Default value: -1.0000000000000000E+00
RANGE
FREQUENCY
Track modes in a given range of frequencies. No warranty that the set of frequencies is complete.
This optional keyword expects a list of reals
ATOMS
ATOMS {integer} {integer} .. {integer}
Specifies the list of atoms which should be displaced for the Initial guess
This required keyword expects a list of integers
EPS_MAX_VAL
EPS_MAX_VAL
Convergence criterium for the davidson algorithm. Specifies the maximal value in the residuum vectors
This optional keyword expects a real. Default value: 4.9999999999999998E-07
EPS_NORM
EPS_MAX_VAL
Convergence criterium for the davidson algorithm. Specifies the maximal value of the norm of the residuum vectors
This optional keyword expects a real. Default value: 1.9999999999999999E-06
INITIAL_GUESS
INITIAL_GUESS BFGS_HESS
The type of initial guess for the normal modes
This optional keyword expects a keyword. Default value: ATOMIC
valid keywords:
  • BFGS_HESS: get the first displacement vector out of the BFGS approximate Hessian
  • ATOMIC: use random displacements for a set of atoms specified
  • RESTART: use data from MS_RESTART as initial guess
  • RESTART_VEC: use a vector from MS_RESTART, useful if you want to increase accurcy by changing functionals or basis
  • MOLDEN_RESTART: use the .mol file of a former run, to restart a vector(similar to Restart_vec, but a different file FORMAT is used)
RESTART_FILE_NAME
RESTART_FILE_NAME {filename}
Specifies the name of the file used to create the restarted vectors
This optional keyword expects a string. Default value:


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