[DFTB-Plus-User] (no subject)

[Fuhrer, Timothy]

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
'


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