[DFTB-Plus-User] problem with DFT-D3

[samala nagaprasad reddy]

Dear Users,

I am getting error (given below) in my simulations, The problem is coming
from dispersion with DFTD3. When I change the dispersion to LennardJones,
UFF, it is working fine. I don't know why I am getting this error. If some
one helps to resolve the problem, I really appreciate.

Using DFT-D3 dispersion corrections
Full 3rd order correction    Yes
Damped SCC                   Yes
Damped species(s):           H
Extra options:
                             Mulliken analysis
Force type                   original
--------------------------------------------------------------------------------


********************************************************************************
** Geometry step: 0
********************************************************************************

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
dftb+              0000000003A80545  Unknown               Unknown  Unknown
dftb+              0000000003A7E167  Unknown               Unknown  Unknown
dftb+              0000000003A24174  Unknown               Unknown  Unknown
dftb+              0000000003A23F86  Unknown               Unknown  Unknown
dftb+              00000000039B4696  Unknown               Unknown  Unknown
dftb+              00000000039B8E30  Unknown               Unknown  Unknown
dftb+              0000000003AA1B70  Unknown               Unknown  Unknown
dftb+              0000000003832955  Unknown               Unknown  Unknown
dftb+              0000000003827B76  Unknown               Unknown  Unknown
dftb+              00000000005E1864  Unknown               Unknown  Unknown
dftb+              000000000040A380  Unknown               Unknown  Unknown
dftb+              0000000000401FEE  Unknown               Unknown  Unknown
dftb+              0000000003AA33FC  Unknown               Unknown  Unknown
dftb+              0000000000401ED7  Unknown               Unknown  Unknown




my input is
Geometry = GenFormat {
691 C
 C H O
 1  1        9.8241920000        7.0900000000        0.0000000000
 1  1       12.2802400000        4.2540000000        0.0000000000
 1  1       11.0522170000        4.9630000000        0.0000000000
 1  1       11.0522170000        6.3810000000        0.0000000000
 1  1       12.2802400000        7.0900000000        0.0000000000
 1  1       14.7362880000        4.2540000000        0.0000000000
 1  1       13.5082650000        4.9630000000        0.0000000000
 1  1       13.5082650000        6.3810000000        0.0000000000
 1  1       14.7362880000        7.0900000000        0.0000000000
 1  1       17.1923370000        4.2540000000        0.0000000000
 1  1       15.9643130000        4.9630000000        0.0000000000
 1  1       15.9643130000        6.3810000000        0.0000000000
.
.
.
  1  3       6.8855286350       17.7054154841        5.0966976012
  1  2        7.5582313052       17.6753415965        4.3934979251
  1  2        6.6868590640       18.6962119598        5.0447658731
  1  3      12.4933264258        5.0935017342        3.1659943732
  1  2       13.1174790380        4.5068318753        2.7313983388
  1  2       12.9162143942        5.3750345024        4.0087349560
  1  2        8.3660216357       18.8315816840        7.6147218149
  1  2       17.9743110623       13.9369720641        4.2083324650
}
Driver = VelocityVerlet {
  Steps = 20000
  MovedAtoms = 181:-1
  TimeStep [Femtosecond] = 0.50000000000000
  Thermostat = NoseHoover {
    Temperature [Kelvin] = 298.00
    CouplingStrength = 0.016
  }
  OutputPrefix = "geo_end"
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1e-6
  MaxAngularMomentum = {
    O = "p"
    C = "p"
    H = "s"
  }
  Charge = 1.0
  SpinPolarisation = {}
  Eigensolver = Standard {}
  Filling = Fermi {
    Temperature [Kelvin] = 298.0000
  }

  Dispersion = DftD3 {
    Damping = ZeroDamping {
      sr6 = 1.2610
      alpha6 = 14.0
    }
    s6 = 1.0
    s8 = 1.7030
    Cutoff = 60
    CutoffCN = 34
    Threebody = Yes
  }

  ThirdOrderFull = Yes
  HubbardDerivs {
    O = -0.1575
    C = -0.1492
    H = -0.1857
  }
  DampXH = Yes
  DampXHExponent = 4.05

  SlaterKosterFiles = Type2FileNames {
    Separator = "-"
    Suffix = ".skf"
  }
}

Options = {
  WriteAutotestTag = Yes
  RandomSeed = 12459
}

ParserOptions = {
  ParserVersion = 4
}


Thanks in advance
Nagaprasad
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