[DFTB-Plus-User] (no subject)

[Ben Hourahine]

Hello Tim,

also watch out for your time step and coupling strength - no unit
modifier so both are in atomic units.

Regards

Ben

On 02/06/16 21:32, Goldman, Nir wrote:
> Hi Tim,
>
> Take a look at the following modifications:
>
> Geometry = GenFormat {
>  <<< "GrapheneInput.gen" 
> }
> Driver = VelocityVerlet {
>     MovedAtoms = Range { 1 -1 }
>     Steps = 1000000
>     TimeStep = 400.0e-15
>     KeepStationary = No    
>     MDRestartFrequency=10
>     Thermostat = NoseHoover{
>     Temperature[Kelvin] = 1500
> #  ReselectProbability = 0.5
> #ReselectIndividually = Yes
> #AdaptFillingTemp = Yes
>     CouplingStrength=100 }
>     OutputPrefix = "GrapheneInput.out" 
> }
>
> Hamiltonian = DFTB {
>   SCC = Yes
>   SCCTolerance = 1.0e-5
>   MaxSCCIterations = 1000
>   Mixer = Broyden {
>     MixingParameter = 0.2 
>   }
>   SlaterKosterFiles = {
>     C-C = "C-C.skf"
>   }
>   MaxAngularMomentum = {
>     C = "p" 
>   }
>   Charge = 0.0
>   SpinPolarisation = {}      
>   Filling = Fermi {
>     Temperature [Kelvin] = 100.0
>   }
>   KPointsAndWeights= {0 0 0 1 }
> }
>
>
>
> Options = {}
>
> ParserOptions = {
>   ParserVersion = 3
> }
>
> Hopefully that helps.
>
> Best,
>
> Nir
>
> From: <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>> on behalf
> of "Fuhrer, Timothy" <tfuhrer at RADFORD.EDU <mailto:tfuhrer at RADFORD.EDU>>
> Reply-To: User list for DFTB+ related questions
> <dftb-plus-user at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>>
> Date: Thursday, June 2, 2016 at 11:11 AM
> To: "dftb-plus-user at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>"
> <dftb-plus-user at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>>
> Subject: [DFTB-Plus-User] (no subject)
>
>     Hello J
>
>      
>
>     We are trying to run a molecular dynamics simulation on a large
>     graphene sheet and are having trouble coding the input and were
>     wondering if you could help.  I have included the .hsd file I am
>     using below my signature, but the error we keep getting is “HSD
>     parser error: File ‘dftb_in.hsd’, Line 34.”.  We keep moving and
>     removing enter strikes and get ether that error or a “missing
>     child” error depending on what we move where.  Please let me know
>     if you know of anything we are missing.  One of the issues we
>     fixed earlier is converting {} notation to ‘’ and I am not sure
>     that isn’t causing part of the problem:
>
>      
>
>     Thanks so much
>
>     ~Tim Fuhrer
>
>     Assistant Professor of Chemistry
>
>     Radford University.
>
>
>     Here’s the input:
>
>     Geometry = GenFormat '
>      <<< "GrapheneInput.gen" '
>     Driver = VelocityVerlet '
>       MovedAtoms = Range ' 1 -1 '
>       Steps = 1000000
>       TimeStep = 400.0e-15
>       KeepStationary = No   
>       MDRestartFrequency=10
>       Thermostat = NoseHoover'
>       Temperature[Kelvin] = 1500
>     #  ReselectProbability = 0.5
>     #ReselectIndividually = Yes
>     #AdaptFillingTemp = Yes
>       CouplingStrength=100 '
>       OutputPrefix = "GrapheneInput.out" '
>
>     Hamiltonian = DFTB '
>       SCC = Yes
>       SCCTolerance = 1.0e-5
>       MaxSCCIterations = 1000
>       Mixer = Broyden '
>         MixingParameter = 0.2'
>
>     SlaterKosterFiles = '
>         C-C = "C-C.skf"'
>       MaxAngularMomentum = '
>         C = "p" '
>       Charge = 0.0
>       SpinPolarisation = ''     
>       Filling = Fermi '
>         Temperature [Kelvin] = 100.0'
>     '
>
>     Options = ''
>
>     ParserOptions = '
>       ParserVersion = 3
>     '
>
>
>     Sent from Windows Mail
>
>
>
> -- 
> Nir Goldman
> Material Sciences Division, PLS
> Lawrence Livermore National Laboratory
> P.O. Box 808, L-288
> Livermore, CA 94551-0808
> Phone: (925) 422-3994
> Fax: (925) 422-2382
> https://pls.llnl.gov/people/staff-bios/msd/goldman-n
>
>
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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

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

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