JDFTx  1.2.1
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ionic-dynamics

Syntax:

ionic-dynamics <time-step> <total-time> [<kT>=0.001] [<alpha>=0.0]

Description:

Applies Verlet molecular dynamics Takes the time in femtoseconds and kT is in Hartree. Give <alpha> if you want to the system to equilibrate with a heat bath at <kT>. Also make sure to turn the symmetries off if the initial velocities don't satisfy the symmetry conditions. Initial velocities will be assigned randomly if they are not given.

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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