[DFTB-Plus-User] How to determine the Error?
Zhenyue Chang
zhenyue.chang at monash.edu
Wed Nov 7 07:20:41 CET 2012
Hello, I'm new to DFTB+ and I'm trying to test my code (the system is a
single layer of Graphene with 60 A of vacuum space) , however it stopped
due to ERROR in the code as following.
WARNING!
-> The following 2 node(s) had been ignored by the parser:
(1)
Path: dftb_in/Driver/ConjugateGradient/FixLengths
Line: 23-23 (File: dftb_in.hsd)
(2)
Path: dftb_in/Hamiltonian/DFTB/MaxiSCCIterations
Line: 27-27 (File: dftb_in.hsd)
*ERROR!*
*-> Code halting due to the presence of errors in dftb_in file.*
My question is, what I can do to determine where I made mistake since there
is no information about which line has the error?
Thanks.
Zhenyue
--------------------------
INPUT dftb_in file
--------------------------
Geometry = {
TypeNames = {"C"}
TypesAndCoordinates [Angstrom] = {
1 0.00000E+00 0.00000E+00 0.00000E+00
1 0.00000E+00 0.149054E+01 0.00000E+00
1 -0.129085E+01 0.372636E+01 0.00000E+00
1 -0.129085E+01 0.223581E+01 0.00000E+00
1 -0.258170E+01 0.447163E+01 0.00000E+00
1 -0.258170E+01 0.149054E+01 0.00000E+00
}
Periodic = Yes
LatticeVectors [Angstrom] = {
4.4716285536869647 -0.0000000002302831 0.0000000000000000
2.2358142724453418 3.8725439155625172 0.0000000000000000
0.0000000000000000 0.0000000000000000 60.0000000000000000
}
}
Driver = ConjugateGradient {
MovedAtoms = C
MaxSteps = 100
OutputPrefix = "geom.out"
LatticeOpt = Yes
FixLengths = {No No Yes}
}
Hamiltonian = DFTB {
SCC = Yes
MaxiSCCIterations = 50
MaxAngularMomentum = {
C = "s"
}
SlaterKosterFiles {
C-C = "C-C.skf"
}
Charge = 0
KPointsAndWeights = SupercellFolding {
24 0 0
0 24 0
0 0 1
0.5 0.5 0.0
}
Filling = Fermi {
Temperature [K] = 0
}
}
Options {}
ParserOptions {
ParserVersion = 4
}
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