JDFTx  1.7.0


ionic-dynamics <key1> <value1> <key2> <value2> ...


Born-Oppenheimer molecular dynamics, controlled by keys:

  • B0 : Characteristic bulk modulus [bar] for Berendsen barostat (damping ~ B0 * tDampP)
  • chainLengthP: Nose-Hoover chain length for barostat
  • chainLengthT: Nose-Hoover chain length for thermostat
  • dt : time step [fs]
  • nSteps : number of molecular dynamics steps
  • P0 : barostat pressure [bar] (default NAN => no hydrostatic barostat)
  • statMethod : Berendsen|None|NoseHoover (method for thermostat and/or barostat)
  • stress0 : barostat stress components xx yy zz yz zx xy [bar] (default NANs => no anisotropic barostat)
  • T0 : thermostat temperature or temperature for initial velocities [Kelvin]
  • tDampP : barostat damping time [fs]
  • tDampT : thermostat damping time [fs]

Any number of these key-value pairs may be specified in any order.

Note that nSteps must be non-zero to activate dynamics. Default mode is NVE; specify statMethod to add a thermostat or barostat


Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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