[DFTB-Plus-User] Problem with Barostat

[袁湘磊]

Hello everyone,




I was trying to do a NPT simulation using dftb+ 24.1, however the Barostat was ignored by the parser and I got the following error message:

-> The following 1 node(s) have been ignored by the parser:

(1)

Path: dftbplusinput/Driver/VelocityVerlet/Barostat

Line: 15-19 (File: dftb_in.hsd)




Here is my input file:

Geometry = xyzFormat {

  <<< "Si.xyz"

}




Driver = VelocityVerlet {




  MDRestartFrequency = 100

  Timestep [fs] = 1.0

  Steps = 150000




  Thermostat = NoseHoover {




    Temperature [K] = 300.0

    CouplingStrength [cm^-1] = 500.0

  }




  Barostat {




    Pressure [Pa] = 1.0E5

    Timescale [ps] = 0.5

    Coupling = isotropic

  }

}




Hamiltonian = DFTB {




  SCC = No

  SlaterKosterFiles = Type2FileNames {

    Prefix = "/public1/home/scf0259/DeviceStudioProject/Software/dftbplus-24.1.x86_64-linux/slako/pbc-0-3/"

    Separator = "-"

    Suffix = ".skf"

  }

  MaxAngularMomentum {

    Si = "p"

  }

}




Options {




  WriteResultsTag = Yes

}




ParserOptions {




  ParserVersion = 14

}




Additionally, I encountered a very similar parser warning with KPointsAndWeights when trying to perform a band structure calculation using a input file based on the example provided in the band structure section of the latest dftb+ recipes:

Geometry = xyzFormat {

  <<< "Si.xyz"

}




Hamiltonian = DFTB {




  SCC = Yes

    SccTolerance = 1e-5

  SlaterKosterFiles = Type2FileNames {

    Prefix = "/public1/home/scf0259/DeviceStudioProject/Software/dftbplus-24.1.x86_64-linux/slako/pbc-0-3/"

    Separator = "-"

    Suffix = ".skf"

  }

  MaxAngularMomentum {

    Si = "p"

  }

  KPointsAndWeights = SupercellFolding {

    2 0 0

    0 2 0

    0 0 2

    0.5 0.5 0.5

  }

}




Analysis {




  ProjectStates {

    Region {

      Atoms = Si

      ShellResolved = Yes

      Label = "dos_si"

    }

  }

}




Options {




  WriteResultsTag = Yes

}




ParserOptions {




  ParserVersion = 14

}




Thank you very much for your time and assistance.

Liam
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