[DFTB-Plus-User] xyz position file not updated with MD run

[Faruq, Muhammad]

Dear Sir

I have run MD simulation with Si atom (512). The problem is that the final position is not updated with the temperature. The xyz file position should be updated when the simulation run for the liquid state. I required xyz file to calculate the RDF. I have checked their is no difference between room temperature and liquid temperature. Could you please help me to solve the problem.

Here is the hsd file-

[maf2mpo at quantum MD_Si_liquid]$ more  MD_in.hsd
Geometry = GenFormat {
  <<< Si.gen
}
Driver = VelocityVerlet {
  MovedAtoms =  "1:-1"
# Steps = 250
  TimeStep [Femtosecond]= 1.0                #Time interval between two MD steps
  KeepStationary = No               #Remove translational motion from the system
  MDRestartFrequency=10
  Velocities = {}
  ConvergentForcesOnly = No

  Barostat = {
    Pressure = 0
    Timescale [ps] =1
  }

  Thermostat = NoseHoover {
    Temperature [Kelvin] = TemperatureProfile { # Temperatures in K
      constant 1    0.0 # Setting T=10 K for the 0th MD-step
      linear   250 300.0 # Linearly rising T in  250 steps up to T=300 K
      linear   1416 2000.0 # Linearly rising T in  1415 steps up to T=2000 K by rate 1.2K/fs
      constant 2000 2000.0 # Constant T through 2000 steps
#     exponential 1416 300.0 # Exponential decreasing in 1415 steps to T=300K

    }
    CouplingStrength[cm^-1]=100
    IntegratorSteps = 1
  }
  OutputPrefix = "final_geo"
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  EwaldParameter = 0.1
  MaxSCCIterations = 10000
# AdaptFillingTemp = Yes
  Mixer = Broyden {
    MixingParameter = 0.2
  }
  MaxAngularMomentum = {
    Si = "d"
  }
   Filling = Fermi {
    Temperature [Kelvin] = 300
  }

  SlaterKosterFiles = Type2FileNames {
    Prefix = "/home/maf2mpo/FAST_cal_Others/DFTB+/sk/matsci-0-3/"
    Separator = "-"
    Suffix = ".skf"
  }
  KPointsAndWeights = {
    0.0 0.0 0.0 1.0
  }
  ReadInitialCharges = Yes
}
Options = {
  WriteEigenvectors = No
  WriteResultsTag = Yes
  WriteDetailedOut = Yes
  WriteBandOut = Yes
}


Thanks
Muhammad Faruq
PhD Researcher, IREET
I-zone, Room-G10
University of Bolton