[DFTB-Plus-User] (no subject)

[Goldman, Nir]

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 :)



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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160602/035561a3/attachment.html>