[DFTB-Plus-User] Energy Conservation for MD in dftb+

[Ben Hourahine]

Hello gxaaas,

your system probably contains H atoms bonded to something light, the
time step needs to be fast enough to properly sample the
vibrational dynamics. I'd first try a smaller time step (0.1fs). Just to
check, you are using an NVE ensemble, so no thermostat or barostat?

Regards

Ben

On 18/12/12 08:08, gxaaas wrote:
> Hi all,
> When I test the MD in dftb+ for system of about 2000 atoms with
> 'SCCTolerance = 1.0E-005', 'TimeStep = 0.5 fs', the final total MD
> energy oscillate around 150meV. Could someone give comments on this
> point, should the range be smaller for general MD simulation?
> Thanks!
> ------------------------------------------------------------------------
> gxaaas

-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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