[DFTB-Plus-User] Does Barostat really work?

[范芫钟]

Dear Sirs,
       I'm try to do some MD research of NPT ensemble, with the detailed information of Drive listed below. (DFTB+ Version 1.2)
      Driver = {
  VelocityVerlet = {
  OutputPrefix = "XXX"
  Steps = 100000
  TimeStep[fs]= 0.5
  KeepStationary = Yes
  MDRestartFrequency = 10
  Thermostat = Berendsen {
  Temperature[K] = 298.15
  CouplingStrength[ps] = 0.01
}
  Barostat = {
  Pressure[Pa] = 101325.0
  TimeScale[ps] = 0.1
}
}
}


       The system is periodic, with the LatticeVector is,
11.16658929  -4.884981308e-15  12.61723333
-5.583294646  9.67055  12.61723333
-5.583294646  -9.67055  12.61723333

      However, the LatticeVector doesn't change in .gen, and the output in .dftb shows that the Mode is NVT.
Mode:                        MD with scaling of velocities according to temperature
                             (a.k.a. not NVT ensemble using Berendsen thermostating)

     I know that if I employ Nose-Hoover, it'll be a standard NVT, but it should be NPT instead.
    The similar output appears when I want to do the research of NPH, and it becomes NVE.
    Therefore, I doubt that whether I have some mistakes in Drive or the Barostat doesn't work at all?
    I'm very grateful to receive any response from you!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150507/752c5efa/attachment.htm>