JDFTx  1.3.1
vibrations

Syntax:

vibrations <key1> <args1> ...


Description:

Calculate vibrational modes of the system using a finite difference method. Note that this command should typically be issued in a run with converged ionic positions; ionic (and lattice) minimization are bypassed by the vibrations module. Any number of the following subcommands and their arguments may follow:

• dr <dr>: perturbation amplitude in bohrs for force matrix calculation (default: 0.01).
• centralDiff yes|no: use a central difference formula for the second derivative to achieve higher accuracy at twice the cost (default: no)
• useConstraints yes|no: restrict modes of motion as specified by move flags and constraints in the ion command (default: no)
• translationSym yes|no: whether to assume overall translation symmetry (default yes). Can be turned off to get vibrational levels in an external potential.
• rotationSym yes|no: project out rotational modes (default no). Improves reliability for molecular calculations. Valid only for geometries with an unambiguous center of mass.
• omegaMin <omegaMin>: frequency cutoff (in Eh) for free energy calculation (default: 2e-4)
• T <T>: temperature (in Kelvin) for free energy calculation (default: 298)
• omegaResolution <omegaResolution>: resolution for detecting and reporting degeneracies in modes (default: 1e-4). Does not affect free energies and all modes are still printed.

Properties:

Requires:     (None)

Allow multiple:    no

Default:     (None)