[DFTB-Plus-User] Barostat usage

[Ben Hourahine]

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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-- 
      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

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

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