[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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