The CP2K project : input section BAND

Section BAND

Index of all sections. This section is located at __ROOT__%MOTION%BAND.

The section that controls a BAND run. This section can not be repeated and can not be optional.

This section cites following references: [ELBER1987] [JONSSON1998] [Henkelman2000b] [Henkelman2000] [Trygubenko2004]

Subsections

Section keywords

Keyword descriptions

NPROC_REP
Specify the number of processors to be used per replica environment (for parallel runs)
This optional keyword expects an integer. Default value: 1
BAND_TYPE
BAND_TYPE (B-NEB|IT-NEB|CI-NEB|D-NEB|SM|EB)
Specifies the type of BAND calculation
This optional keyword expects a keyword. Default value: IT-NEB
valid keywords:
  • B-NEB: Bisection NEB
  • IT-NEB: Improved tangent NEB
  • CI-NEB: Climbing Image NEB
  • D-NEB: Doubly NEB
  • SM: String Method
  • EB: Elastic Band (Hamiltonian formulation)
NUMBER_OF_REPLICA
Specify the number of Replica to use in the BAND
This optional keyword expects an integer. Default value: 10
USE_COLVARS
Uses a version of the band scheme projected in a subspace of colvars.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
POT_TYPE
POT_TYPE (FULL|FE|ME)
Specifies the type of potential used in the BAND calculation
This optional keyword expects a keyword. Default value: FULL
valid keywords:
  • FULL: Full potential (no projections in a subspace of colvars)
  • FE: Free energy (requires a projections in a subspace of colvars)
  • ME: Minimum energy (requires a projections in a subspace of colvars)
ROTATE_FRAMES
Compute at each BAND step the RMSD and rotate the frames in order to minimize it.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
K_SPRING
Specify the value of the spring constant
This optional keyword expects a real. Default value: 2.0000000000000000E-02
variants: K


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