[DFTB-Plus-User] MDrestartFrequency

[jsxz]

Dear all,

I calculate the MD for CNT by using the SCC-DFTB_MPI, I got some troubles below,
(1)  steps=5000, MDrestartFrequency=1

(2)  steps=5000, MDrestartFrequency=10

The result from the setting (1) is different from that of the setting (2) when the MD iter is bigger than 300 steps.  
The difference is more and more big with the MD iter increasing.    Why?

 

Driver = VelocityVerlet {

  MovedAtoms = 1:-1

  Steps = 5000

  KeepStationary = Yes

  TimeStep [fs] = 1.0

  MDRestartFrequency = 1

  OutputPrefix = "geom.out"

  Thermostat = None {}

  Velocities [AA/ps] = {                

   <<< "velocity.txt"

   }

   ConvergentForcesOnly = No

}

…

…

…

Options = {

  WriteAutotestTag = No

  AtomResolvedEnergies = No

  WriteDetailedOut = Yes

  WriteEigenvectors = No

  WriteDetailedXML= No

  WriteBandOut = Yes

}

ParserOptions = {

  ParserVersion = 4

}

 

I would be really thankful for any help.
Best regards

Xiaobao Zhang
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