[DFTB-Plus-User] MDRestartFrequency=1 or 10

[jsxz]

Dear Bálint,

Thank you for your reply!

I calculate the MD for CNT by using the SCC-DFTB_MPI, I got some troubles below,

(1)
Geometry = GenFormat {
  <<< "geom.gen"
}
Driver = VelocityVerlet {
  MovedAtoms = 1:-1
  Steps = 5000
  KeepStationary = Yes
  TimeStep [fs] = 1.0
  MDRestartFrequency = 1       # MDRestartFrequency =1
  OutputPrefix = "geom.out"
  Thermostat = None {}
  Velocities [AA/ps] = {               
   <<< "velocity.txt"
   }
   ConvergentForcesOnly = No
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  MaxSCCIterations = 100
  EwaldParameter = 0.0
  OrbitalResolvedSCC = Yes
  Mixer = Broyden {
    MixingParameter = 0.2
    CachedIterations = -1
    InverseJacobiWeight = 1.000000000000000E-002
    MinimalWeight = 1.00000000000000
    MaximalWeight = 100000.000000000
    WeightFactor = 1.000000000000000E-002
  }
  MaxAngularMomentum = {
    C = "p"
  }
  Charge = 0.0
  SpinPolarisation = {}
  Filling = Fermi {
    Temperature [Kelvin] = 1000.0
  }
  SlaterKosterFiles = {
    C-C = "C-C.skf"
  }
  KPointsAndWeights = SupercellFolding{
  1   0   0
  0   1   0
  0   0   5
  0.0 0.0 0.0
  } 
  Dispersion = LennardJones{
   Parameters = UFFParameters{}
}                                     
  OldSKInterpolation = No
  OldRepulsiveSum = No
  ReadInitialCharges = No                      
}
Options = {
  WriteAutotestTag = No
  AtomResolvedEnergies = No
  WriteDetailedOut = Yes
  WriteEigenvectors = No
  WriteDetailedXML= No
  WriteBandOut = Yes
}
ParserOptions = {
  ParserVersion = 4
}

(2) 
  Driver = VelocityVerlet {
  MovedAtoms = 1:-1
  Steps = 5000
  KeepStationary = Yes
  TimeStep [fs] = 1.0
  MDRestartFrequency = 10            #MDRestartFrequency = 10
  OutputPrefix = "geom.out"
  Thermostat = None {}
  Velocities [AA/ps] = {               
   <<< "velocity.txt"
   }
   ConvergentForcesOnly = No
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  MaxSCCIterations = 100
  EwaldParameter = 0.0
  OrbitalResolvedSCC = Yes
  Mixer = Broyden {
    MixingParameter = 0.2
    CachedIterations = -1
    InverseJacobiWeight = 1.000000000000000E-002
    MinimalWeight = 1.00000000000000
    MaximalWeight = 100000.000000000
    WeightFactor = 1.000000000000000E-002
  }
  MaxAngularMomentum = {
    C = "p"
  }
  Charge = 0.0
  SpinPolarisation = {}
  Filling = Fermi {
    Temperature [Kelvin] = 1000.0
  }
  SlaterKosterFiles = {
    C-C = "C-C.skf"
  }
  KPointsAndWeights = SupercellFolding{
  1   0   0
  0   1   0
  0   0   5
  0.0 0.0 0.0
  }
  Dispersion = LennardJones{
   Parameters = UFFParameters{}
}                                        
  OldSKInterpolation = No
  OldRepulsiveSum = No
  ReadInitialCharges = No                      
}
Options = {
  WriteAutotestTag = No
  AtomResolvedEnergies = No
  WriteDetailedOut = Yes
  WriteEigenvectors = No
  WriteDetailedXML= No
  WriteBandOut = Yes
}
ParserOptions = {
  ParserVersion = 4
}

The result (MDRestartFrequency =1) is different from that (MDRestartFrequency=10),when the MD iter is bigger than 300 steps. 
The difference is more and more big with the MD iter increasing.    Why?

I would be really thankful for any help.
Best regards

Xiaobao Zhang
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