[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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