[DFTB-Plus-User] Failture in GetMaxGDispersion

Richie ryetschye at web.de
Sun Mar 2 19:44:19 CET 2014


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Dear DFTB+ users,
I tried to run a periodic calculation of graphene with the following
input (I used DFTB+ 1.2):

Geometry = GenFormat {
  2  S
  C
    1 1    0.9219966893E+00    0.2892708854E+00    0.1883717895E+01
    2 1    0.2104958932E+00   -0.9430848332E+00    0.1883717895E+01
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   -0.8357886339E-04   -0.2464431522E+01    0.0000000000E+00
    0.2134207411E+01    0.1232317394E+01    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.1768945741D+04
}
Driver = ConjugateGradient  {}
Hamiltonian = DFTB {
  SCC = Yes
  EwaldParameter = 0
  SlaterKosterFiles = Type2FileNames {
    Prefix = ".../mio-1-1/"
    Separator = "-"
    Suffix = ".skf"
    LowerCaseTypeName = No
  }
  MaxAngularMomentum = {
    C = "p"
  }
  Dispersion = SlaterKirkwood {
    PolarRadiusCharge = HybridDependentPol {
      C = {
        CovalentRadius [Angstrom] = 0.8
        HybridPolarisations [Angstrom^3,Angstrom,] = {
          1.382 1.382 1.382 1.064 1.064 1.064 3.8 3.8 3.8 3.8 3.8 3.8 2.50
        }
      }
    }
  }
  KPointsAndWeights = SupercellFolding {
    2   0   0
    0   2   0
    0   0   1
    0.5 0.5 0.0
  }
}

Now, if I increase for instance the third lattice vector into the
z-direction from 0.1768945741D+04 to 0.1768945742E+04 or more, I get the
following message right after running DFTB+:
Failure in getMaxGDispersion _ Error nr.: 2

I looked into the source code and found out that the function
getMaxGDispersion(eta, c6sum, minValue) result(xx) gives this error when
(yy > minValue .and. xx <= huge(1.0_dp)) is never fulfilled.
But I cannot get a direct logical connection to my input.

Thanks for your help.
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