[DFTB-Plus-User] Barostat usage

[Fuhrer, Timothy]

Thanks so much for your help.  The way we put the geometry file together is in a cluster.

From: DFTB-Plus-User [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] On Behalf Of Ben Hourahine
Sent: Tuesday, April 11, 2017 7:52 AM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] Barostat usage


Hello Tim,

is the geometry a supercell or cluster? The barostat is only available in the first of these two cases.

Regards

Ben

On 10/04/17 17:14, Fuhrer, Timothy wrote:
Dear all,

I am trying to do some  calculations using the  hsd file below, and I have been getting an error from line 14 - 17 stating that there is an error with the Barostat command.
I am writing to ask if someone can check to see where I am going wrong.

Thank you for your help.


Geometry = GenFormat {
    <<< "Random377.gen"
}

Driver = VelocityVerlet {
    Steps = 50000
    TimeStep [fs] = 1
    KeepStationary = No
    MDRestartFrequency = 10
    Thermostat = NoseHoover{
        Temperature[Kelvin] = 1200
        CouplingStrength [cm^-1] = 500
    }
Barostat = {
Pressure [Pa] = 2.0E5
Timescale [ps] = 0.2
}
    OutputPrefix = "Random377.out"
}

Hamiltonian = DFTB {
    SCC = Yes
    SlaterKosterFiles = {
        C-C = "/home/tfuhrer/Downloads/dftbplus-1.3.0/dftb_in/Hamiltonian/DFTB/SlaterKosterFiles/C-C.skf"
    }
    MaxAngularMomentum = {
        C = "p"
    }
    Filling = Fermi {
        Temperature [Kelvin] = 100.0
    }
}

ParserOptions = {
    ParserVersion = 3
}





Regards,

Tim Fuhrer
Radford University
Department of Chemistry




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